16
structure of PO
P       -1.503022000     -0.506683000     -0.325613000
O       -0.857889000      0.517981000      0.764769000
O       -0.563335000     -1.794613000      0.010860000
O       -0.678713000      0.022499000     -1.627868000
C       -0.810483000     -2.993409000     -0.704606000
H       -0.315286000     -2.971572000     -1.675888000
H       -0.409729000     -3.817439000     -0.120700000
H       -1.879165000     -3.160185000     -0.860785000
C       -1.184498000      1.158375000     -2.309018000
H       -0.866788000      2.077199000     -1.815148000
H       -0.786951000      1.143610000     -3.320102000
H       -2.276074000      1.148488000     -2.360219000
C       -1.340088000      0.449628000      2.096308000
H       -1.127064000      1.400971000      2.576012000
H       -2.418007000      0.272795000      2.129203000
H       -0.839010000     -0.346809000      2.647398000
32
structure of 1
Ir       1.140982000     12.505657000      4.348966000
C        1.444450000     10.859588000      7.044832000
H        2.377542000     10.319084000      7.192032000
H        0.723420000     10.396087000      7.714415000
C        1.606965000     12.330652000      7.403054000
H        0.643982000     12.746727000      7.700589000
H        2.257582000     12.460983000      8.272253000
C        2.148432000     13.144720000      6.267145000
H        1.969608000     14.211118000      6.342701000
C        3.152535000     12.762041000      5.378571000
H        3.613239000     13.566158000      4.822034000
C        3.955001000     11.486316000      5.455667000
H        4.126303000     11.251001000      6.505857000
H        4.935445000     11.685516000      5.031569000
C        3.335346000     10.287862000      4.722099000
H        3.785592000     10.190712000      3.739519000
H        3.560682000      9.360405000      5.254835000
C        1.850357000     10.385341000      4.555694000
H        1.438682000      9.874748000      3.693643000
C        0.984383000     10.668296000      5.618297000
H       -0.048797000     10.366662000      5.494429000
C       -0.298136000     14.166666000      4.810007000
C       -0.950288000     12.905453000      4.910664000
C        0.196769000     14.316021000      3.492637000
H       -0.156788000     14.862510000      5.620547000
C       -0.923255000     12.289399000      3.611725000
H       -1.431450000     12.511721000      5.790512000
C       -0.223920000     13.157899000      2.746496000
H        0.748462000     15.153364000      3.101386000
H       -1.358541000     11.340848000      3.345033000
H        0.015396000     12.963046000      1.714772000
Br       2.800317000     12.457430000      2.368191000
48
structure of TS_1_IM1
Ir       1.343200000     12.541641000      4.551125000
C        1.609721000     11.492838000      7.522200000
H        2.156164000     10.561783000      7.663221000
H        1.003279000     11.617329000      8.416871000
C        2.568252000     12.667661000      7.382610000
H        2.075022000     13.581921000      7.715255000
H        3.437441000     12.552188000      8.036455000
C        3.033211000     12.865447000      5.968658000
H        3.417882000     13.856256000      5.751120000
C        3.407347000     11.856536000      5.075205000
H        4.012275000     12.173077000      4.236620000
C        3.489319000     10.384724000      5.411137000
H        3.841942000     10.281332000      6.437484000
H        4.262014000      9.942652000      4.787338000
C        2.181804000      9.608128000      5.202397000
H        2.203263000      9.119305000      4.233208000
H        2.090551000      8.811524000      5.945827000
C        0.953260000     10.468065000      5.265398000
H        0.106038000     10.113648000      4.691192000
C        0.699336000     11.352805000      6.321653000
H       -0.335430000     11.627891000      6.484543000
C        1.392346000     14.507949000      3.573561000
C        0.894959000     14.645880000      4.910400000
C        0.337729000     13.918997000      2.765926000
H        2.271935000     14.989601000      3.181113000
C       -0.307286000     13.895825000      5.004917000
H        1.353994000     15.205452000      5.708234000
C       -0.552644000     13.297968000      3.730371000
H       -0.915940000     13.788403000      5.886981000
H       -1.406701000     12.690056000      3.483036000
Br       1.992581000     11.248825000      2.370123000
H        0.556372000     13.448768000      1.822114000
P       -0.801839000     15.814184000      1.859745000
O       -1.709034000     16.253537000      3.084608000
O       -1.809592000     16.124921000      0.645187000
O        0.400886000     16.848638000      1.700415000
C       -2.789178000     17.203745000      3.029339000
H       -3.164075000     17.297720000      4.042157000
H       -2.441546000     18.172281000      2.678401000
H       -3.575581000     16.841266000      2.374255000
C       -1.402558000     15.883146000     -0.709670000
H       -1.225744000     14.822706000     -0.877754000
H       -2.218811000     16.214221000     -1.341335000
H       -0.503031000     16.446085000     -0.953483000
C        0.222191000     18.262387000      1.511992000
H        0.051410000     18.742485000      2.473111000
H        1.138532000     18.644297000      1.075563000
H       -0.611950000     18.467070000      0.842867000
48
structure of IM1
Ir       1.481636000     12.826946000      4.552645000
C        0.792676000     10.379353000      6.426870000
H        1.604661000      9.685718000      6.638775000
H       -0.123295000      9.831738000      6.640152000
C        0.879888000     11.606199000      7.324860000
H       -0.118100000     12.024518000      7.465368000
H        1.228360000     11.342444000      8.327952000
C        1.764982000     12.675915000      6.749156000
H        1.597183000     13.669117000      7.153353000
C        3.003063000     12.469341000      6.125793000
H        3.652077000     13.333360000      6.074578000
C        3.700014000     11.131350000      6.004077000
H        3.485876000     10.538741000      6.893533000
H        4.772832000     11.308173000      6.020604000
C        3.343013000     10.358206000      4.729568000
H        4.081459000     10.572802000      3.961629000
H        3.389669000      9.280277000      4.907918000
C        1.990496000     10.711386000      4.177215000
H        1.873309000     10.552902000      3.111663000
C        0.823273000     10.744554000      4.957283000
H       -0.113119000     10.615955000      4.427544000
C        0.976278000     14.948192000      4.440042000
C       -0.117454000     14.213044000      5.006302000
C        0.857422000     14.883947000      2.929787000
H        1.496567000     15.742103000      4.953803000
C       -0.559490000     13.292700000      4.015337000
H       -0.508508000     14.302034000      6.006726000
C        0.263461000     13.487857000      2.860620000
H       -1.341777000     12.560372000      4.134282000
H        0.147733000     12.942795000      1.936112000
Br       3.634319000     13.288492000      3.125086000
H        1.834639000     14.933732000      2.438122000
P       -0.129808000     16.183929000      2.194080000
O        0.581733000     17.533629000      2.469073000
O       -1.572199000     16.391408000      2.771233000
O       -0.215535000     15.821982000      0.678851000
C       -0.043207000     18.832081000      2.596101000
H        0.761421000     19.527405000      2.800099000
H       -0.543497000     19.106613000      1.671801000
H       -0.751424000     18.821371000      3.418214000
C       -2.679647000     15.498204000      2.525516000
H       -2.853859000     14.907668000      3.419104000
H       -3.546149000     16.116359000      2.316633000
H       -2.478645000     14.843767000      1.680034000
C       -0.794349000     16.680669000     -0.327973000
H       -0.112653000     17.499089000     -0.542470000
H       -0.922726000     16.070547000     -1.213591000
H       -1.759282000     17.064129000     -0.001792000
48
structure of TS_IM1_IM2
Ir       1.000004000     -0.606047000      0.951724000
C        0.276263000     -3.340258000      2.277784000
H        1.072493000     -4.063475000      2.449831000
H       -0.644307000     -3.919558000      2.262033000
C        0.219709000     -2.294080000      3.384268000
H       -0.815768000     -2.001472000      3.558185000
H        0.579902000     -2.683844000      4.340652000
C        1.001167000     -1.068483000      2.999425000
H        0.716303000     -0.167129000      3.537916000
C        2.352669000     -1.111855000      2.501748000
H        2.943689000     -0.221935000      2.682109000
C        3.158982000     -2.387300000      2.356481000
H        2.804479000     -3.142095000      3.057274000
H        4.193566000     -2.194308000      2.629398000
C        3.071684000     -2.864504000      0.915750000
H        3.860907000     -2.397504000      0.328781000
H        3.214522000     -3.944422000      0.813870000
C        1.753036000     -2.466255000      0.316180000
H        1.751339000     -2.421469000     -0.770966000
C        0.470561000     -2.671948000      0.930061000
H       -0.342135000     -2.824500000      0.230360000
C       -0.386028000      0.867637000      0.066487000
C       -1.187658000     -0.144923000      0.649162000
C       -0.505370000      0.762044000     -1.444457000
H       -0.155938000      1.808851000      0.547145000
C       -1.784988000     -0.911249000     -0.446643000
H       -1.639474000     -0.086983000      1.629594000
C       -1.423759000     -0.416535000     -1.638007000
H       -2.418888000     -1.774078000     -0.305299000
H       -1.669756000     -0.811785000     -2.610321000
Br       2.776566000      0.899403000     -0.144988000
H        0.468495000      0.620101000     -1.933167000
P       -1.107574000      2.276730000     -2.167414000
O       -0.025335000      3.372726000     -2.292622000
O       -2.256806000      2.943249000     -1.349467000
O       -1.543970000      1.916359000     -3.610681000
C        0.651638000      4.015383000     -1.177525000
H        1.196071000      4.847225000     -1.606492000
H       -0.081047000      4.379463000     -0.462361000
H        1.342021000      3.306855000     -0.722091000
C       -3.479767000      2.260703000     -0.985284000
H       -3.287059000      1.591564000     -0.151820000
H       -4.179324000      3.034193000     -0.692026000
H       -3.874410000      1.703831000     -1.831975000
C       -1.942978000      2.913652000     -4.586262000
H       -1.087573000      3.527272000     -4.850129000
H       -2.291557000      2.361292000     -5.449524000
H       -2.744596000      3.529462000     -4.186696000
48
structure of IM2
Ir       0.172792000     12.941365000      5.349522000
C        1.457332000     10.349278000      6.409941000
H        2.499269000     10.139636000      6.177478000
H        1.028475000      9.395586000      6.709577000
C        1.338848000     11.340122000      7.569732000
H        0.411086000     11.151166000      8.110984000
H        2.138924000     11.189711000      8.300796000
C        1.334854000     12.776998000      7.118793000
H        0.960325000     13.468301000      7.870345000
C        2.172201000     13.318863000      6.118247000
H        2.346993000     14.383779000      6.189551000
C        3.262952000     12.557262000      5.394216000
H        3.665466000     11.779108000      6.039871000
H        4.095756000     13.231031000      5.200638000
C        2.771010000     11.972656000      4.069684000
H        2.870577000     12.719624000      3.281597000
H        3.396317000     11.131554000      3.755776000
C        1.337574000     11.543526000      4.122127000
H        0.823667000     11.515500000      3.167096000
C        0.730702000     10.844545000      5.179855000
H       -0.188111000     10.325895000      4.928526000
C       -0.631403000     14.922902000      5.688180000
C        0.041499000     14.967405000      4.431496000
H       -1.707853000     14.805136000      5.733881000
H       -0.430169000     14.736216000      3.487184000
Br      -1.940931000     12.456900000      4.117378000
C        1.159813000     15.887713000      4.527470000
C        1.188880000     16.472081000      5.734103000
C        0.070382000     15.934741000      6.587910000
H        1.931193000     17.160224000      6.109151000
P       -1.090472000     17.190285000      7.086614000
O       -0.248360000     18.292651000      7.778870000
O       -1.960635000     17.741905000      5.921379000
O       -2.118075000     16.688372000      8.131573000
C       -0.838851000     19.453213000      8.419719000
C       -1.452597000     18.315174000      4.692453000
C       -3.273022000     15.855064000      7.854923000
H       -0.009537000     20.081870000      8.717668000
H       -1.406609000     19.139624000      9.289999000
H       -1.477742000     19.983586000      7.718438000
H       -1.252221000     17.517438000      3.984545000
H       -0.549032000     18.890019000      4.880685000
H       -2.235814000     18.963143000      4.317181000
H       -3.729976000     16.143410000      6.912970000
H       -3.963674000     16.021236000      8.672408000
H       -2.966387000     14.813528000      7.831672000
H        0.450524000     15.528444000      7.533316000
H        1.875353000     16.060190000      3.736987000
64
structure of IM3
Ir       0.148568000     13.055659000      5.614549000
C        1.795534000     10.505449000      6.385593000
H        2.788603000     10.355465000      5.961873000
H        1.470740000      9.518731000      6.711477000
C        1.859648000     11.435838000      7.597583000
H        1.108440000     11.129892000      8.327071000
H        2.820146000     11.348506000      8.114844000
C        1.619004000     12.881034000      7.251859000
H        1.293176000     13.493100000      8.083367000
C        2.218480000     13.546435000      6.172638000
H        2.282831000     14.620622000      6.270665000
C        3.270112000     12.925896000      5.276158000
H        3.828760000     12.182894000      5.845262000
H        3.995240000     13.693262000      5.008840000
C        2.674768000     12.314126000      4.013040000
H        2.651545000     13.064199000      3.222760000
H        3.308322000     11.506376000      3.633827000
C        1.271433000     11.817239000      4.219944000
H        0.681014000     11.729821000      3.315257000
C        0.854402000     11.008558000      5.307968000
H       -0.001702000     10.378069000      5.100993000
C       -0.580987000     15.089051000      5.662575000
C        0.129711000     14.922599000      4.410341000
H       -1.665547000     15.072885000      5.677986000
H       -0.369670000     14.644468000      3.492849000
Br      -1.898640000     12.538411000      4.116882000
C        1.239246000     15.862471000      4.392646000
C        1.272325000     16.615959000      5.499736000
C        0.144430000     16.210388000      6.421984000
H        2.021501000     17.340174000      5.779603000
P       -0.958267000     17.570369000      6.742356000
O       -0.078229000     18.807715000      7.064439000
O       -1.957709000     17.853712000      5.582441000
O       -1.868906000     17.357907000      7.985554000
C       -0.637513000     20.086598000      7.451867000
C       -1.576422000     18.028739000      4.195405000
C       -2.741552000     16.213669000      8.125996000
H        0.191677000     20.782553000      7.467968000
H       -1.082322000     20.007226000      8.438995000
H       -1.380480000     20.407647000      6.726232000
H       -2.425019000     18.496381000      3.710788000
H       -1.376907000     17.057055000      3.753419000
H       -0.700362000     18.667997000      4.117778000
H       -3.400119000     16.129717000      7.264562000
H       -3.322789000     16.390785000      9.023013000
H       -2.147286000     15.308132000      8.233196000
H        0.513632000     15.918320000      7.413414000
H        1.961603000     15.924795000      3.590714000
P       -1.309249000     12.435365000      7.393185000
O       -0.872706000     12.963186000      8.846468000
O       -1.550678000     10.895082000      7.773368000
O       -2.773668000     13.045559000      7.163265000
C       -1.135125000     12.279302000     10.078784000
C       -2.087324000      9.958843000      6.823573000
C       -3.867763000     12.775133000      8.037710000
H       -0.859222000     12.963907000     10.874350000
H       -2.183901000     12.009029000     10.177509000
H       -0.532616000     11.376910000     10.148089000
H       -3.039295000      9.595164000      7.203146000
H       -2.234844000     10.418212000      5.846710000
H       -1.394985000      9.125769000      6.740399000
H       -3.794533000     13.376702000      8.944856000
H       -4.775109000     13.038707000      7.503041000
H       -3.909057000     11.722356000      8.312349000
64
structure of TS_IM3_IM4
Ir       0.134933000     12.585549000      5.684980000
C        1.926806000     10.026969000      5.672853000
H        2.891823000     10.108039000      5.171481000
H        1.706489000      8.961675000      5.710461000
C        2.002753000     10.588674000      7.084609000
H        1.289946000     10.067538000      7.725560000
H        2.984186000     10.415427000      7.537643000
C        1.675384000     12.054488000      7.140884000
H        1.413814000     12.399115000      8.133998000
C        2.160924000     13.051679000      6.266179000
H        2.187830000     14.055373000      6.680874000
C        3.190517000     12.777653000      5.183513000
H        3.870824000     12.001072000      5.535443000
H        3.810535000     13.664669000      5.058739000
C        2.573940000     12.386276000      3.836551000
H        2.506128000     13.268847000      3.199164000
H        3.232032000     11.693807000      3.302507000
C        1.190216000     11.808389000      3.971002000
H        0.557447000     11.908049000      3.095235000
C        0.869296000     10.734829000      4.850469000
H        0.007852000     10.138909000      4.571528000
C       -0.726230000     14.890549000      5.564258000
C        0.096206000     14.806974000      4.453325000
H       -1.767913000     14.614899000      5.573783000
H       -0.182598000     14.346227000      3.519105000
Br      -2.050222000     12.160664000      4.384251000
C        1.250406000     15.658829000      4.657309000
C        1.155969000     16.310669000      5.830394000
C       -0.123641000     15.906621000      6.505728000
H        1.881461000     16.969191000      6.280473000
P       -1.275184000     17.254498000      6.622985000
O       -0.616029000     18.282241000      7.583500000
O       -1.662168000     17.886806000      5.254875000
O       -2.628315000     16.837691000      7.253142000
C       -1.285837000     19.493792000      8.010264000
C       -0.762532000     18.563701000      4.346496000
C       -3.767835000     16.284284000      6.540566000
H       -0.561503000     20.044938000      8.596475000
H       -2.148570000     19.241069000      8.618952000
H       -1.590000000     20.080565000      7.147030000
H       -1.334878000     19.363422000      3.889735000
H       -0.430416000     17.857904000      3.593163000
H        0.093393000     18.971155000      4.879222000
H       -3.896580000     16.794038000      5.591301000
H       -4.625371000     16.458058000      7.179662000
H       -3.615719000     15.218776000      6.392095000
H        0.013732000     15.548208000      7.531752000
H        2.077584000     15.737669000      3.967452000
P       -1.108699000     12.656862000      7.619555000
O       -0.500417000     13.545947000      8.824745000
O       -1.326521000     11.283364000      8.432357000
O       -2.600903000     13.249145000      7.450445000
C       -0.487192000     13.155634000     10.202098000
C       -1.801216000     10.135649000      7.714944000
C       -3.512705000     13.278275000      8.547544000
H       -0.069318000     13.990154000     10.756358000
H       -1.488367000     12.940334000     10.568960000
H        0.134987000     12.274809000     10.345868000
H       -1.706535000      9.287697000      8.384656000
H       -2.843195000     10.266779000      7.426257000
H       -1.207702000      9.972862000      6.814802000
H       -3.285255000     14.112384000      9.213059000
H       -4.509324000     13.406797000      8.135121000
H       -3.483615000     12.348447000      9.113500000
26
structure of diene
C       -0.576788000     14.898577000      5.712901000
C        0.064161000     14.755876000      4.540336000
H       -1.391670000     14.311223000      6.103031000
H       -0.153789000     14.009654000      3.791861000
C        1.124119000     15.740684000      4.435752000
C        1.150517000     16.499589000      5.544615000
C        0.059729000     16.032674000      6.459218000
H        1.847624000     17.283835000      5.789885000
P       -1.117282000     17.341192000      6.731415000
O       -0.493525000     18.556083000      7.461918000
O       -1.718850000     17.931964000      5.426486000
O       -2.185999000     16.716230000      7.664139000
C        0.051471000     19.736886000      6.818737000
C       -2.565010000     17.227159000      4.484326000
C       -3.278316000     17.479430000      8.240592000
H        0.616137000     20.255413000      7.583269000
H       -0.762197000     20.357874000      6.459280000
H        0.701116000     19.456811000      5.994337000
H       -3.276003000     17.955013000      4.110345000
H       -3.087077000     16.407521000      4.972026000
H       -1.948124000     16.849920000      3.676348000
H       -2.881449000     18.240370000      8.905246000
H       -3.874928000     16.768309000      8.797360000
H       -3.875054000     17.932301000      7.453016000
H        0.420681000     15.744407000      7.451210000
H        1.803418000     15.823437000      3.601642000
38
structure of IM4
Ir       1.021286000     13.023348000      5.322988000
C        1.801630000     11.148092000      7.703841000
H        2.652770000     10.481934000      7.570446000
H        1.251125000     10.754172000      8.556998000
C        2.273388000     12.570881000      8.019853000
H        1.517635000     13.068637000      8.628957000
H        3.178457000     12.543791000      8.636356000
C        2.493443000     13.412747000      6.792932000
H        2.556625000     14.475315000      7.007704000
C        3.134324000     12.977195000      5.598655000
H        3.601137000     13.756669000      5.008643000
C        3.753461000     11.603133000      5.425232000
H        4.120770000     11.237545000      6.384262000
H        4.636137000     11.686715000      4.792597000
C        2.786174000     10.597456000      4.795561000
H        2.835320000     10.684635000      3.710162000
H        3.092764000      9.571240000      5.023832000
C        1.358566000     10.809648000      5.203472000
H        0.608934000     10.495344000      4.486521000
C        0.917418000     11.090567000      6.485446000
H       -0.148751000     10.999545000      6.660058000
P        0.971385000     15.170619000      4.686071000
O        0.102071000     16.234717000      5.510356000
O        0.441410000     15.528191000      3.208130000
O        2.402697000     15.884848000      4.785560000
C       -1.304313000     16.044407000      5.672445000
C        0.802644000     14.701098000      2.104480000
C        2.557132000     17.265405000      4.458337000
H       -1.664159000     16.884561000      6.258147000
H       -1.805174000     16.025339000      4.706052000
H       -1.511661000     15.110520000      6.193193000
H        0.215265000     15.036703000      1.255618000
H        1.863854000     14.806137000      1.873424000
H        0.573121000     13.655897000      2.312835000
H        2.149074000     17.891857000      5.248707000
H        3.622367000     17.449720000      4.358998000
H        2.056747000     17.502025000      3.520160000
Br      -1.295913000     12.651976000      4.371321000
54
structure of TS_IM4_IM5
Ir       0.876144000     12.738378000      5.344933000
C        1.868293000     10.192461000      6.830857000
H        2.714353000      9.628085000      6.438060000
H        1.356519000      9.515289000      7.513096000
C        2.356660000     11.419142000      7.614340000
H        1.670423000     11.609066000      8.440975000
H        3.327993000     11.214123000      8.077876000
C        2.429658000     12.671916000      6.782496000
H        2.430971000     13.588543000      7.362642000
C        3.009729000     12.738046000      5.485519000
H        3.405755000     13.703424000      5.195564000
C        3.682737000     11.557730000      4.812311000
H        4.088581000     10.884312000      5.567422000
H        4.543698000     11.909447000      4.244798000
C        2.729633000     10.814853000      3.879508000
H        2.725514000     11.304419000      2.904593000
H        3.075824000      9.791376000      3.698685000
C        1.318424000     10.801293000      4.387534000
H        0.553016000     10.695483000      3.627597000
C        0.928189000     10.547517000      5.704044000
H       -0.115778000     10.292137000      5.849393000
P        0.827817000     14.983825000      5.170347000
O       -0.270309000     15.924952000      5.873464000
O        0.713852000     15.590594000      3.676965000
O        2.141203000     15.667674000      5.791417000
C       -1.608861000     16.031176000      5.390116000
C        1.222609000     14.859851000      2.563797000
C        2.297743000     17.083996000      5.798559000
H       -2.164125000     16.587037000      6.140734000
H       -1.624317000     16.568078000      4.443103000
H       -2.057223000     15.048970000      5.252539000
H        1.002963000     15.449938000      1.678989000
H        2.301905000     14.719729000      2.643576000
H        0.737613000     13.886212000      2.489934000
H        1.692886000     17.529073000      6.586512000
H        3.347926000     17.286805000      5.986520000
H        2.010226000     17.516429000      4.840836000
Br      -1.426730000     12.592120000      4.195976000
P       -0.733266000     13.301734000      8.115217000
O       -1.040675000     12.440728000      9.465253000
O       -2.044831000     14.287012000      8.030981000
O        0.323732000     14.430358000      8.600538000
C       -1.392710000     13.049880000     10.699837000
C       -3.250623000     13.692626000      7.560307000
C       -0.001116000     15.717849000      9.108859000
H       -1.746389000     12.267291000     11.365670000
H       -0.525219000     13.532271000     11.151778000
H       -2.183814000     13.789536000     10.566262000
H       -3.074085000     13.091064000      6.665784000
H       -3.703231000     13.065789000      8.330627000
H       -3.935784000     14.499777000      7.315002000
H       -0.675283000     15.664671000      9.963009000
H        0.935057000     16.174052000      9.421704000
H       -0.460424000     16.328195000      8.333450000
54
structure of IM5
Ir       0.651647000     12.856552000      5.854399000
C        1.594241000     10.020477000      6.703520000
H        2.416240000      9.534529000      6.172560000
H        1.049123000      9.210480000      7.186457000
C        2.125291000     10.972915000      7.775130000
H        1.455263000     10.956546000      8.632397000
H        3.104103000     10.651990000      8.150603000
C        2.223389000     12.402141000      7.305822000
H        2.245441000     13.138388000      8.102843000
C        2.827915000     12.785739000      6.087074000
H        3.211130000     13.795382000      6.050709000
C        3.540645000     11.791522000      5.188688000
H        3.928638000     10.977949000      5.803562000
H        4.417583000     12.276651000      4.760435000
C        2.639063000     11.255545000      4.084960000
H        2.760061000     11.869433000      3.191157000
H        2.938295000     10.243037000      3.788424000
C        1.188805000     11.299034000      4.487264000
H        0.500267000     11.272999000      3.648549000
C        0.681782000     10.724733000      5.713336000
H       -0.324335000     10.324116000      5.650812000
P        0.847379000     15.070673000      5.174200000
O       -0.175028000     16.214534000      5.681885000
O        0.757849000     15.427821000      3.593687000
O        2.210630000     15.775526000      5.658856000
C       -1.514284000     16.325686000      5.208829000
C        1.215790000     14.483659000      2.633701000
C        2.451876000     17.157066000      5.405610000
H       -1.843223000     17.335840000      5.442512000
H       -1.564943000     16.164100000      4.134067000
H       -2.156754000     15.602729000      5.708126000
H        0.947545000     14.873788000      1.656258000
H        2.300151000     14.366212000      2.685535000
H        0.737829000     13.514988000      2.785084000
H        1.885105000     17.774981000      6.099564000
H        3.514849000     17.326061000      5.551235000
H        2.178015000     17.423289000      4.385344000
Br      -1.584557000     12.887890000      4.524309000
P       -0.411352000     13.608218000      7.803758000
O       -0.409648000     12.519928000      9.005382000
O       -1.937720000     14.155064000      7.821069000
O        0.296337000     14.893629000      8.473103000
C       -0.785100000     12.896706000     10.324410000
C       -3.006717000     13.227875000      7.626089000
C       -0.383343000     16.014282000      9.023669000
H       -0.832185000     11.989196000     10.919085000
H       -0.046278000     13.571212000     10.757759000
H       -1.761991000     13.382694000     10.338809000
H       -3.702217000     13.655944000      6.909844000
H       -2.652717000     12.277286000      7.229924000
H       -3.510828000     13.060905000      8.578240000
H       -1.089063000     15.723042000      9.800902000
H        0.380244000     16.656972000      9.453428000
H       -0.917381000     16.558372000      8.246927000
54
structure of TS_IM5_IM6
Ir       0.046349000     -0.577597000     -0.553416000
C        1.019766000     -3.233456000      0.709488000
H        1.735879000     -3.904309000      0.228777000
H        0.490950000     -3.850416000      1.434579000
C        1.753816000     -2.110392000      1.456758000
H        1.263299000     -1.938248000      2.413292000
H        2.780575000     -2.408443000      1.697665000
C        1.776562000     -0.801727000      0.704709000
H        1.922725000      0.078148000      1.322057000
C        2.226720000     -0.714239000     -0.643300000
H        2.641479000      0.240102000     -0.935956000
C        2.804476000     -1.911504000     -1.375262000
H        3.203237000     -2.619535000     -0.647148000
H        3.660603000     -1.589158000     -1.968197000
C        1.760090000     -2.567518000     -2.257285000
H        1.759978000     -2.085981000     -3.236344000
H        1.990617000     -3.623297000     -2.445826000
C        0.384017000     -2.418697000     -1.669390000
H       -0.416270000     -2.519360000     -2.393550000
C        0.022250000     -2.730711000     -0.321631000
H       -0.993615000     -3.085393000     -0.186889000
P        0.250693000      1.606421000     -1.170647000
O       -0.763355000      2.746733000     -0.650508000
O        0.218726000      2.005539000     -2.740796000
O        1.609841000      2.266961000     -0.619305000
C       -2.099354000      2.877377000     -1.127583000
C        0.673177000      1.072262000     -3.715054000
C        1.896709000      3.644426000     -0.842871000
H       -2.423073000      3.883484000     -0.870990000
H       -2.145522000      2.740356000     -2.205993000
H       -2.748254000      2.146155000     -0.649116000
H        0.431716000      1.492641000     -4.686833000
H        1.753190000      0.927043000     -3.646023000
H        0.169459000      0.112347000     -3.594123000
H        1.310172000      4.268934000     -0.171650000
H        2.954497000      3.785597000     -0.640920000
H        1.682373000      3.928581000     -1.872563000
Br      -2.186481000     -0.508130000     -1.969207000
P       -1.115520000      0.027286000      1.400728000
O       -1.159014000     -1.183623000      2.475832000
O       -2.635804000      0.595728000      1.443872000
O       -0.405720000      1.230172000      2.202671000
C       -1.569556000     -0.946162000      3.817448000
C       -3.715000000     -0.280187000      1.112933000
C       -1.081519000      2.314087000      2.828119000
H       -1.659190000     -1.912630000      4.304355000
H       -0.828042000     -0.346110000      4.345430000
H       -2.533432000     -0.436596000      3.856103000
H       -4.330271000      0.198949000      0.356586000
H       -3.361301000     -1.228378000      0.710365000
H       -4.305398000     -0.464013000      2.010579000
H       -1.806901000      1.971808000      3.565196000
H       -0.318183000      2.908119000      3.322881000
H       -1.593165000      2.926562000      2.087951000
54
structure of IM6
Ir       0.137465000     -0.519879000     -0.469191000
C        1.533250000     -3.045510000      0.937493000
H        2.104190000     -3.728862000      0.309558000
H        1.347243000     -3.581345000      1.867680000
C        2.338137000     -1.780904000      1.226076000
H        2.033632000     -1.380131000      2.194866000
H        3.403925000     -2.017946000      1.322420000
C        2.125414000     -0.697675000      0.202734000
H        2.517640000      0.256844000      0.535038000
C        2.125786000     -0.893358000     -1.233882000
H        2.564446000     -0.069120000     -1.785808000
C        2.334842000     -2.241399000     -1.904738000
H        3.014848000     -2.858945000     -1.314162000
H        2.841733000     -2.095421000     -2.858656000
C        1.013040000     -2.958277000     -2.158780000
H        0.575750000     -2.577534000     -3.083035000
H        1.158690000     -4.033519000     -2.314501000
C       -0.009337000     -2.748224000     -1.080971000
H       -1.038762000     -2.810732000     -1.411386000
C        0.210401000     -2.757065000      0.278564000
H       -0.661550000     -2.838481000      0.910474000
P        0.330105000      1.670282000     -0.910818000
O       -0.796295000      2.709853000     -0.445224000
O        0.468005000      2.162769000     -2.431025000
O        1.590208000      2.312491000     -0.164828000
C       -2.067934000      2.800261000     -1.091300000
C        1.056718000      1.400710000     -3.479248000
C        1.854758000      3.710818000     -0.251232000
H       -2.538402000      3.703556000     -0.711691000
H       -1.948396000      2.865352000     -2.170405000
H       -2.679462000      1.932124000     -0.855785000
H        0.660464000      1.793457000     -4.410873000
H        2.140889000      1.518544000     -3.466709000
H        0.787970000      0.348550000     -3.394026000
H        1.169510000      4.264946000      0.387693000
H        2.874410000      3.860785000      0.090197000
H        1.757484000      4.067880000     -1.275747000
Br      -1.767936000     -0.397910000     -2.509423000
P       -1.176596000     -0.026412000      1.326685000
O       -1.241916000     -1.217673000      2.432486000
O       -2.720790000      0.499934000      1.307436000
O       -0.560079000      1.208380000      2.162585000
C       -1.779824000     -0.967269000      3.723523000
C       -3.694796000     -0.346940000      0.697066000
C       -1.309890000      2.263717000      2.747191000
H       -1.854944000     -1.922981000      4.234268000
H       -1.122528000     -0.309619000      4.292963000
H       -2.770930000     -0.515148000      3.662267000
H       -3.345439000     -0.713728000     -0.269983000
H       -3.932496000     -1.189755000      1.348319000
H       -4.589842000      0.250891000      0.550013000
H       -2.060988000      1.895359000      3.445155000
H       -0.597811000      2.887684000      3.281195000
H       -1.804008000      2.856572000      1.979477000
54
structure of IM6'
Ir       0.117321000     -0.596752000     -0.529399000
C        1.565751000     -2.995357000      1.023550000
H        2.195645000     -3.681310000      0.458671000
H        1.358373000     -3.491650000      1.970943000
C        2.301274000     -1.683260000      1.287030000
H        1.935445000     -1.252840000      2.221425000
H        3.370503000     -1.865725000      1.443309000
C        2.090048000     -0.652481000      0.210786000
H        2.419318000      0.329170000      0.527700000
C        2.154767000     -0.896888000     -1.214971000
H        2.563450000     -0.070580000     -1.786953000
C        2.452688000     -2.259904000     -1.816163000
H        3.122026000     -2.822469000     -1.162514000
H        3.004773000     -2.133492000     -2.746953000
C        1.174478000     -3.038433000     -2.105123000
H        0.758922000     -2.694761000     -3.053359000
H        1.372117000     -4.108982000     -2.231665000
C        0.100911000     -2.853210000     -1.073371000
H       -0.909950000     -2.977629000     -1.440104000
C        0.261950000     -2.802872000      0.292106000
H       -0.633207000     -2.903745000      0.887118000
P        0.232786000      1.594818000     -0.938719000
O       -0.879740000      2.598439000     -0.360367000
O        0.224614000      2.131214000     -2.451895000
O        1.531199000      2.252759000     -0.265099000
C       -2.161065000      2.707178000     -0.993023000
C        0.859641000      1.430078000     -3.519833000
C        1.714851000      3.668693000     -0.298316000
H       -2.857657000      3.050469000     -0.233281000
H       -2.106655000      3.430929000     -1.803973000
H       -2.488458000      1.747505000     -1.393279000
H        0.375208000      1.750635000     -4.436729000
H        1.918988000      1.687068000     -3.554270000
H        0.731372000      0.354139000     -3.408177000
H        1.062295000      4.151203000      0.427077000
H        2.752163000      3.859106000     -0.040808000
H        1.505580000      4.071495000     -1.288675000
Br      -1.768006000     -0.656272000     -2.598362000
P       -1.166367000     -0.086496000      1.260009000
O       -1.434405000     -1.314618000      2.296604000
O       -2.597450000      0.702154000      1.282654000
O       -0.353329000      0.979665000      2.173350000
C       -1.945708000     -1.039131000      3.596009000
C       -3.690512000      0.089036000      0.596228000
C       -0.919476000      2.123473000      2.802058000
H       -2.188574000     -1.991276000      4.058443000
H       -1.198553000     -0.526978000      4.202846000
H       -2.845461000     -0.424056000      3.547049000
H       -3.385751000     -0.276251000     -0.386987000
H       -4.095200000     -0.737928000      1.181829000
H       -4.459323000      0.848191000      0.479585000
H       -1.721383000      1.859823000      3.491242000
H       -0.114181000      2.600027000      3.355744000
H       -1.308042000      2.818081000      2.059003000
53
structure of IM7'
Ir       0.958082000     12.747752000      5.395876000
C        1.995516000     11.030547000      7.806384000
H        2.908449000     10.452052000      7.692064000
H        1.489746000     10.615148000      8.675392000
C        2.313904000     12.503526000      8.086097000
H        1.477397000     12.959451000      8.615730000
H        3.168044000     12.582495000      8.764523000
C        2.567463000     13.317091000      6.856190000
H        2.448051000     14.387413000      6.989529000
C        3.202894000     12.899834000      5.696352000
H        3.481505000     13.682024000      5.001435000
C        3.871158000     11.565125000      5.488051000
H        4.258122000     11.190832000      6.432304000
H        4.740907000     11.713277000      4.851560000
C        2.954889000     10.530960000      4.825782000
H        2.940331000     10.699712000      3.748998000
H        3.361473000      9.524368000      4.958809000
C        1.538894000     10.573282000      5.309015000
H        0.821430000     10.128320000      4.626854000
C        1.109457000     10.833682000      6.601559000
H        0.072774000     10.608873000      6.825707000
P       -1.157929000     12.438287000      4.699630000
O       -2.086033000     13.695053000      5.026117000
O       -2.131913000     11.288008000      5.272868000
O       -1.166369000     12.210083000      3.109431000
C       -3.510764000     13.642179000      5.204127000
C       -1.999672000      9.915445000      4.898152000
C       -2.364045000     12.254051000      2.323065000
H       -3.872476000     14.658878000      5.087380000
H       -3.988609000     13.001766000      4.467117000
H       -3.749566000     13.277845000      6.199190000
H       -2.987530000      9.469320000      4.963991000
H       -1.630173000      9.814434000      3.878072000
H       -1.330486000      9.394419000      5.580418000
H       -2.770645000     13.264549000      2.308915000
H       -2.091250000     11.963071000      1.313934000
H       -3.116893000     11.563716000      2.703256000
P        0.717410000     14.909175000      4.799302000
O       -0.015536000     15.773508000      5.913162000
O       -0.140272000     15.332597000      3.504908000
O        2.149779000     15.593595000      4.570937000
C       -1.024731000     16.762517000      5.662269000
C        0.287935000     14.902347000      2.206662000
C        2.247000000     17.001978000      4.305413000
H       -1.364777000     17.103500000      6.633920000
H       -0.622057000     17.602723000      5.100482000
H       -1.852154000     16.327453000      5.109334000
H       -0.551533000     15.048655000      1.534316000
H        1.130438000     15.500618000      1.863776000
H        0.565447000     13.848729000      2.213840000
H        2.060975000     17.568838000      5.215432000
H        3.256771000     17.191666000      3.959241000
H        1.537090000     17.305839000      3.536949000
53
structure of IM7
Ir       0.926292000     12.801597000      5.416560000
C        1.984787000     10.992388000      7.762772000
H        2.882296000     10.396317000      7.615297000
H        1.483117000     10.557662000      8.624832000
C        2.341932000     12.446883000      8.086212000
H        1.540127000     12.893659000      8.673365000
H        3.228459000     12.483713000      8.726118000
C        2.557876000     13.303312000      6.877785000
H        2.445362000     14.369072000      7.046309000
C        3.178989000     12.920087000      5.697910000
H        3.460558000     13.721043000      5.026253000
C        3.841568000     11.589570000      5.451555000
H        4.235687000     11.192748000      6.384213000
H        4.707330000     11.747744000      4.811789000
C        2.914529000     10.574763000      4.777309000
H        2.907642000     10.750549000      3.701654000
H        3.304587000      9.560626000      4.905482000
C        1.498516000     10.634765000      5.258419000
H        0.777075000     10.210611000      4.568111000
C        1.079881000     10.857385000      6.564082000
H        0.044393000     10.629795000      6.791724000
P       -1.207942000     12.468168000      4.742886000
O       -2.170296000     13.658083000      5.176757000
O       -2.085416000     11.234455000      5.289320000
O       -1.289864000     12.336822000      3.149867000
C       -3.556480000     13.526762000      5.521181000
C       -1.913996000      9.893343000      4.829870000
C       -2.530746000     12.421411000      2.440131000
H       -3.934502000     14.536242000      5.645180000
H       -4.118300000     13.020970000      4.739485000
H       -3.664152000     12.977996000      6.452228000
H       -2.883486000      9.407618000      4.888078000
H       -1.563514000      9.867081000      3.798510000
H       -1.212493000      9.358663000      5.467797000
H       -2.925541000     13.435178000      2.496662000
H       -2.321666000     12.173234000      1.405024000
H       -3.264250000     11.719008000      2.835876000
P        0.715042000     14.970223000      4.773963000
O       -0.177658000     15.881123000      5.712152000
O        0.045320000     15.279277000      3.347003000
O        2.148655000     15.678877000      4.723127000
C       -1.173285000     16.813107000      5.276924000
C        0.625452000     14.695300000      2.174797000
C        2.272490000     17.081107000      4.449309000
H       -1.645953000     17.193747000      6.176000000
H       -0.725078000     17.636217000      4.724381000
H       -1.910430000     16.318322000      4.650262000
H       -0.107495000     14.786579000      1.380018000
H        1.533356000     15.227475000      1.895261000
H        0.852566000     13.641084000      2.337988000
H        1.896609000     17.662233000      5.288985000
H        3.328747000     17.284618000      4.313310000
H        1.731219000     17.351942000      3.543708000
69
structure of 2
Ir       0.639164000     12.937726000      5.795897000
C        2.210657000     10.736872000      7.505806000
H        2.893292000     10.046980000      7.010711000
H        1.960997000     10.268470000      8.456005000
C        2.884941000     12.080400000      7.757175000
H        2.492258000     12.504186000      8.682752000
H        3.958863000     11.950794000      7.925974000
C        2.644433000     13.074570000      6.652735000
H        2.892052000     14.092467000      6.926138000
C        2.777879000     12.780416000      5.256298000
H        3.100433000     13.622635000      4.656411000
C        3.237122000     11.434371000      4.722710000
H        3.905001000     10.967642000      5.447151000
H        3.845616000     11.591113000      3.833398000
C        2.072430000     10.522603000      4.379706000
H        1.730442000     10.737959000      3.367408000
H        2.367311000      9.467302000      4.372959000
C        0.899016000     10.691454000      5.297822000
H       -0.036699000     10.327576000      4.888884000
C        0.945277000     10.842555000      6.684269000
H        0.034007000     10.608891000      7.217198000
P       -1.139086000     12.633715000      4.369135000
O       -2.088810000     13.924845000      4.212445000
O       -2.184645000     11.427955000      4.592425000
O       -0.694423000     12.293839000      2.872723000
C       -3.513583000     13.867635000      4.186575000
C       -2.644849000     10.972718000      5.860031000
C       -1.636713000     12.233793000      1.796370000
H       -3.863698000     14.886806000      4.049771000
H       -3.880516000     13.249672000      3.369207000
H       -3.901344000     13.482607000      5.127852000
H       -3.553628000     11.497259000      6.150009000
H       -2.854289000      9.911413000      5.762740000
H       -1.894457000     11.124854000      6.636292000
H       -2.073926000     13.216421000      1.622632000
H       -1.085689000     11.926524000      0.913968000
H       -2.420449000     11.507336000      2.002939000
P        0.701155000     15.056262000      5.008962000
O       -0.454382000     16.027987000      5.506616000
O        0.588831000     15.304151000      3.426407000
O        2.073405000     15.770838000      5.424916000
C       -1.153847000     16.963459000      4.678696000
C        1.492854000     14.651417000      2.531216000
C        2.304245000     17.150033000      5.117766000
H       -1.869328000     17.464139000      5.323262000
H       -0.476802000     17.699515000      4.250753000
H       -1.671652000     16.442666000      3.878032000
H        1.114853000     14.820094000      1.528241000
H        2.492205000     15.077526000      2.619566000
H        1.526965000     13.580333000      2.732939000
H        1.671106000     17.784385000      5.736397000
H        3.345923000     17.353124000      5.341024000
H        2.112490000     17.356160000      4.065354000
P       -0.685153000     13.520570000      7.624905000
O       -2.249045000     13.742888000      7.326336000
O       -0.429733000     14.898153000      8.422702000
O       -0.644646000     12.398382000      8.777843000
C       -3.040840000     14.818269000      7.839433000
C        0.885671000     15.276160000      8.815376000
C       -1.438158000     12.526664000      9.962664000
H       -4.067103000     14.608476000      7.553099000
H       -2.975702000     14.887991000      8.922582000
H       -2.722115000     15.763052000      7.404423000
H        0.790751000     16.189399000      9.393794000
H        1.351963000     14.508800000      9.434541000
H        1.509272000     15.463252000      7.940880000
H       -2.496228000     12.428548000      9.723455000
H       -1.145535000     11.722682000     10.629196000
H       -1.260802000     13.484393000     10.450212000
32
structure of TS_1_IM8
Ir      -0.926284000      0.509211000     -1.234856000
C       -2.542649000      0.912840000     -2.544704000
C       -2.337522000      2.052356000     -1.723697000
C       -2.887841000     -0.205341000     -1.695350000
H       -2.424038000      0.871939000     -3.615331000
C       -2.518490000      1.631774000     -0.362606000
H       -2.036249000      3.032488000     -2.052443000
C       -2.913528000      0.259742000     -0.355662000
H       -2.382132000      2.250769000      0.510048000
H       -3.126312000     -0.328917000      0.520558000
Br       0.970656000      1.553670000     -2.306129000
H       -3.100489000     -1.207197000     -2.030770000
C        0.581872000     -1.257696000     -0.729423000
C       -0.345143000     -1.151020000      0.294632000
H        0.230879000     -1.844290000     -1.575502000
C        2.076707000     -1.133490000     -0.662802000
C       -0.150977000     -0.604426000      1.677467000
H       -1.231837000     -1.764362000      0.179593000
H        2.427127000     -0.186747000     -1.070524000
H        2.450002000     -1.882469000     -1.361173000
C        2.721824000     -1.371808000      0.709983000
C        0.566892000      0.739552000      1.820461000
H        0.351272000     -1.362165000      2.284122000
H       -1.140931000     -0.508302000      2.124457000
H        2.158187000     -2.126068000      1.262523000
H        3.689649000     -1.832824000      0.528259000
C        2.945140000     -0.135479000      1.529289000
H        0.271417000      1.400519000      0.987907000
H        0.155461000      1.234119000      2.700945000
C        2.051852000      0.753799000      1.951508000
H        3.979870000      0.077058000      1.767222000
H        2.435615000      1.622767000      2.471997000
32
structure of IM8
Ir       0.940989000     12.690584000      4.361801000
C        1.457323000     14.783873000      4.275835000
C        0.118003000     14.659138000      4.692795000
C        1.575540000     14.163054000      2.973812000
H        2.265396000     15.210901000      4.846844000
C       -0.604751000     13.957532000      3.653854000
H       -0.285871000     14.972216000      5.641607000
C        0.286454000     13.713330000      2.570519000
H       -1.648028000     13.688216000      3.688897000
H        0.044487000     13.216647000      1.645396000
Br       1.663441000     11.921012000      6.517249000
H        2.484545000     14.078073000      2.400581000
C        1.517021000     10.704601000      3.244959000
C        0.208631000     10.541063000      3.665206000
H        1.626685000     11.132858000      2.251338000
C        2.759910000     10.044021000      3.753502000
C       -0.355151000      9.644865000      4.726963000
H       -0.538747000     10.917130000      2.972711000
H        2.742708000      9.913072000      4.827484000
H        3.612340000     10.688706000      3.538811000
C        2.976783000      8.701242000      3.047243000
C        0.546488000      8.524340000      5.240354000
H       -1.248047000      9.200825000      4.278722000
H       -0.739387000     10.236371000      5.560194000
H        3.077062000      8.871672000      1.972155000
H        3.953050000      8.315948000      3.352795000
C        1.938860000      7.650309000      3.263888000
H        1.396021000      8.936876000      5.777981000
H       -0.022597000      7.977973000      5.990606000
C        0.954773000      7.565834000      4.156212000
H        2.030142000      6.816319000      2.577047000
H        0.333773000      6.680108000      4.089219000
48
structure of IM1'
Ir       1.496825000     12.852628000      4.583479000
C        0.787593000     10.228493000      6.184438000
H        1.615108000      9.567770000      6.436288000
H       -0.109242000      9.615992000      6.255182000
C        0.696124000     11.387013000      7.170379000
H       -0.336809000     11.736391000      7.219771000
H        0.942143000     11.066297000      8.186901000
C        1.566980000     12.549936000      6.780283000
H        1.286602000     13.493862000      7.236790000
C        2.873441000     12.474193000      6.280751000
H        3.461807000     13.378000000      6.365011000
C        3.666860000     11.192685000      6.135641000
H        3.392301000     10.514860000      6.943573000
H        4.717060000     11.426604000      6.291480000
C        3.505256000     10.513147000      4.770699000
H        4.294143000     10.853429000      4.105677000
H        3.624926000      9.430386000      4.863952000
C        2.189976000     10.811958000      4.107882000
H        2.192337000     10.738930000      3.026767000
C        0.950335000     10.706741000      4.756136000
H        0.085118000     10.566579000      4.118736000
C        0.875325000     14.951120000      4.531571000
C       -0.212460000     14.132531000      4.974346000
C        0.885065000     14.938949000      3.013466000
H        1.308067000     15.746657000      5.118353000
C       -0.525909000     13.234986000      3.916051000
H       -0.681084000     14.150907000      5.945251000
C        0.371540000     13.522034000      2.838112000
H       -1.277152000     12.462051000      3.944564000
H        0.347128000     13.022377000      1.882344000
Br       3.749485000     13.557315000      3.404980000
H        1.896339000     15.058491000      2.609594000
P       -0.090713000     16.213813000      2.226845000
O        0.756254000     17.516189000      2.232428000
O       -1.431481000     16.651077000      2.919017000
O       -0.392264000     15.649624000      0.800018000
C        0.225998000     18.864757000      2.167900000
H        1.087251000     19.520513000      2.157762000
H       -0.355802000     19.003304000      1.260650000
H       -0.389423000     19.059035000      3.040464000
C       -2.630237000     15.844552000      2.965076000
H       -2.715961000     15.402344000      3.952576000
H       -3.467403000     16.510633000      2.784940000
H       -2.609667000     15.063036000      2.208261000
C       -1.094095000     16.371398000     -0.238030000
H       -0.418273000     17.079419000     -0.709034000
H       -1.413715000     15.632433000     -0.962984000
H       -1.962380000     16.887677000      0.167331000
47
structure of IMs'
Ir       0.946972000     12.737320000      4.840718000
C        1.383892000      9.940100000      6.243962000
H        2.408728000      9.590056000      6.331047000
H        0.753833000      9.065912000      6.388879000
C        1.059964000     10.966572000      7.335901000
H       -0.008638000     10.957811000      7.547781000
H        1.542553000     10.682244000      8.275270000
C        1.456321000     12.363239000      6.985979000
H        0.934197000     13.138826000      7.537305000
C        2.602967000     12.751115000      6.286354000
H        2.866198000     13.801704000      6.370566000
C        3.724995000     11.828605000      5.861152000
H        3.816430000     11.007331000      6.566546000
H        4.661129000     12.377487000      5.927474000
C        3.552921000     11.315112000      4.426993000
H        3.960447000     12.045764000      3.728030000
H        4.143226000     10.409520000      4.266047000
C        2.121947000     11.053717000      4.042685000
H        1.922545000     11.048258000      2.974894000
C        1.151556000     10.473926000      4.857221000
H        0.243584000     10.141658000      4.366013000
C        0.204900000     14.793129000      4.817204000
C       -0.837102000     13.932202000      5.207657000
C        0.422911000     14.677562000      3.322337000
H        0.600574000     15.597750000      5.418064000
C       -1.104151000     13.022248000      4.124986000
H       -1.330913000     13.929251000      6.166804000
C       -0.228355000     13.334019000      3.073940000
H       -1.831353000     12.225759000      4.133889000
H       -0.199054000     12.831432000      2.119944000
H        1.493862000     14.659742000      3.070960000
P       -0.178060000     16.071627000      2.325997000
O        0.979849000     17.090641000      2.371561000
O       -1.417765000     16.814802000      2.893641000
O       -0.464648000     15.430273000      0.942252000
C        0.900327000     18.516146000      2.035919000
H        1.748182000     18.979459000      2.523383000
H        0.978266000     18.628609000      0.959483000
H       -0.029441000     18.932074000      2.410354000
C       -2.817940000     16.448433000      2.714608000
H       -3.340375000     17.348556000      2.410807000
H       -2.922769000     15.676646000      1.956501000
H       -3.197372000     16.102210000      3.669514000
C       -0.829447000     16.167043000     -0.270494000
H        0.080588000     16.440208000     -0.794141000
H       -1.420072000     15.486077000     -0.870793000
H       -1.413568000     17.050310000     -0.023148000
47
structure of 3
Ir       1.213437000     12.465093000      4.373651000
C        1.492710000     10.886995000      7.108863000
H        2.400161000     10.310149000      7.280051000
H        0.747574000     10.471376000      7.784436000
C        1.718395000     12.357973000      7.436570000
H        0.781353000     12.812996000      7.759965000
H        2.400888000     12.475347000      8.282936000
C        2.246221000     13.137003000      6.269471000
H        2.077872000     14.205973000      6.315958000
C        3.248238000     12.719849000      5.399940000
H        3.719778000     13.497903000      4.816654000
C        4.021064000     11.430058000      5.511088000
H        4.172121000     11.209083000      6.567792000
H        5.011879000     11.597411000      5.096866000
C        3.382671000     10.231361000      4.793175000
H        3.829849000     10.118132000      3.810589000
H        3.599294000      9.308418000      5.337534000
C        1.898764000     10.349971000      4.627021000
H        1.478671000      9.813425000      3.784326000
C        1.036432000     10.674930000      5.682170000
H        0.004498000     10.369309000      5.566694000
C       -0.228310000     14.171638000      4.780882000
C       -0.882772000     12.903109000      4.926230000
C        0.278339000     14.266174000      3.452753000
C       -0.857255000     12.238332000      3.638679000
C       -0.180508000     13.092064000      2.728578000
Br       2.919350000     12.385620000      2.411741000
C       -1.680965000     12.472401000      6.101119000
H       -1.268526000     12.834251000      7.039241000
H       -2.691805000     12.874856000      6.020191000
H       -1.777238000     11.391814000      6.164732000
C       -1.552978000     10.973547000      3.294715000
H       -1.585870000     10.277909000      4.130009000
H       -2.586468000     11.179428000      3.013811000
H       -1.082940000     10.471405000      2.453505000
C       -0.074984000     12.878859000      1.268788000
H        0.098451000     11.836632000      1.015814000
H       -1.020203000     13.177774000      0.810814000
H        0.719810000     13.466873000      0.823776000
C        0.981360000     15.423902000      2.848962000
H        1.715956000     15.095290000      2.117381000
H        0.273240000     16.079258000      2.340914000
H        1.498793000     16.017440000      3.598341000
C       -0.169688000     15.226797000      5.817848000
H        0.667616000     15.904008000      5.673313000
H       -1.078754000     15.827683000      5.763353000
H       -0.121778000     14.819041000      6.825216000
63
structure of TS_3_IM9
Ir       1.697112000     12.771369000      4.613190000
C        0.709648000     10.151014000      6.079193000
H        1.464527000      9.435468000      6.403390000
H       -0.223335000      9.592065000      6.030611000
C        0.577045000     11.284659000      7.088328000
H       -0.438375000     11.684941000      7.054858000
H        0.707714000     10.919974000      8.111533000
C        1.535633000     12.411987000      6.831630000
H        1.245461000     13.359033000      7.269465000
C        2.882168000     12.285309000      6.505382000
H        3.494787000     13.160478000      6.671053000
C        3.628137000     10.975584000      6.413635000
H        3.247844000     10.306706000      7.186743000
H        4.668296000     11.161978000      6.668957000
C        3.571010000     10.296499000      5.038113000
H        4.468478000     10.541054000      4.478312000
H        3.567195000      9.208896000      5.153839000
C        2.382332000     10.697697000      4.215097000
H        2.523154000     10.644956000      3.141552000
C        1.066763000     10.648186000      4.694789000
H        0.289251000     10.551720000      3.948106000
C        1.230269000     14.924290000      4.337676000
C        0.094889000     14.268594000      4.915457000
C        1.177843000     14.663776000      2.872636000
C       -0.323714000     13.247507000      3.999379000
C        0.544092000     13.339964000      2.835727000
Br       4.196528000     13.296558000      3.948452000
P       -0.286496000     16.219071000      2.165050000
O        0.464674000     17.605506000      2.119355000
O       -1.595270000     16.628261000      3.003821000
O       -0.788010000     15.824154000      0.710613000
C       -0.126022000     18.907842000      2.304146000
H        0.647354000     19.626334000      2.058863000
H       -0.981734000     19.048270000      1.649186000
H       -0.435239000     19.030786000      3.338147000
C       -2.734394000     15.764988000      3.084568000
H       -2.716758000     15.221185000      4.026521000
H       -3.620470000     16.391270000      3.050020000
H       -2.761653000     15.058635000      2.254732000
C       -1.517559000     16.722183000     -0.149310000
H       -0.862078000     17.518662000     -0.493069000
H       -1.854602000     16.138236000     -0.997782000
H       -2.377597000     17.142560000      0.369596000
C        0.368177000     12.547414000      1.587481000
H        1.297313000     12.482041000      1.025301000
H        0.044299000     11.530390000      1.798531000
H       -0.380221000     12.997265000      0.929768000
C       -1.541551000     12.404138000      4.134381000
H       -1.723741000     12.106432000      5.164930000
H       -2.423605000     12.949120000      3.795690000
H       -1.485947000     11.503872000      3.528861000
C       -0.593178000     14.652286000      6.172205000
H       -1.072904000     13.808340000      6.663408000
H        0.077764000     15.129684000      6.881257000
H       -1.373019000     15.382592000      5.947046000
C        1.972638000     16.059253000      4.947062000
H        2.020470000     15.968495000      6.029994000
H        2.995614000     16.094426000      4.577947000
H        1.499465000     17.017846000      4.717366000
C        2.256599000     15.031901000      1.900426000
H        3.089661000     14.338175000      1.989441000
H        1.884515000     14.984205000      0.878731000
H        2.640691000     16.031831000      2.084296000
63
structure of IM9
Ir       1.627440000     12.836868000      4.572215000
C        0.685788000     10.198982000      6.044879000
H        1.447862000      9.484099000      6.353857000
H       -0.244832000      9.635044000      6.004069000
C        0.559114000     11.321459000      7.067686000
H       -0.459141000     11.715883000      7.048627000
H        0.700790000     10.943579000      8.084871000
C        1.508909000     12.458113000      6.816554000
H        1.213048000     13.400364000      7.260514000
C        2.847135000     12.345512000      6.472065000
H        3.455236000     13.226033000      6.624006000
C        3.602136000     11.043487000      6.354213000
H        3.232705000     10.358259000      7.118300000
H        4.642714000     11.233584000      6.605781000
C        3.540829000     10.387771000      4.968534000
H        4.425312000     10.662417000      4.401757000
H        3.562056000      9.298168000      5.064301000
C        2.334135000     10.780132000      4.167171000
H        2.461363000     10.733064000      3.091287000
C        1.023111000     10.708046000      4.659100000
H        0.242572000     10.592739000      3.918319000
C        1.179885000     14.982293000      4.306946000
C        0.045824000     14.328648000      4.894580000
C        1.031082000     14.843991000      2.783155000
C       -0.380528000     13.311732000      3.976246000
C        0.494652000     13.414871000      2.814729000
Br       4.143908000     13.424237000      3.913354000
P       -0.177789000     16.100425000      2.220637000
O        0.556049000     17.473069000      2.163583000
O       -1.414772000     16.393407000      3.146184000
O       -0.692200000     15.645232000      0.813262000
C       -0.022459000     18.768603000      2.437347000
H        0.773671000     19.486262000      2.281613000
H       -0.844628000     18.974714000      1.757629000
H       -0.369789000     18.809074000      3.465073000
C       -2.643467000     15.644208000      3.135071000
H       -2.761205000     15.166861000      4.102559000
H       -3.455416000     16.346298000      2.972072000
H       -2.640790000     14.892112000      2.348342000
C       -1.413709000     16.512521000     -0.088174000
H       -0.747260000     17.283313000     -0.466093000
H       -1.753817000     15.889338000     -0.906175000
H       -2.270187000     16.963449000      0.409559000
C        0.321422000     12.600241000      1.576957000
H        1.225999000     12.605343000      0.971908000
H        0.103940000     11.561060000      1.816703000
H       -0.494640000     12.963086000      0.946170000
C       -1.580261000     12.442159000      4.126251000
H       -1.739543000     12.138962000      5.159167000
H       -2.484601000     12.955949000      3.798837000
H       -1.506734000     11.542555000      3.521612000
C       -0.624443000     14.700924000      6.165052000
H       -1.099846000     13.852931000      6.653796000
H        0.059016000     15.166221000      6.870258000
H       -1.402711000     15.439777000      5.961711000
C        1.938436000     16.093340000      4.944504000
H        2.052100000     15.929466000      6.014124000
H        2.940043000     16.166288000      4.524855000
H        1.444094000     17.060648000      4.813323000
C        2.221480000     15.076584000      1.854510000
H        2.888239000     14.223521000      1.892666000
H        1.892258000     15.204697000      0.823436000
H        2.792354000     15.955824000      2.140221000
63
structure of TS_IM9_IM10
Ir       1.428953000     -0.921688000      0.928767000
C        0.270213000     -3.589319000      2.049576000
H        0.966158000     -4.376234000      2.341222000
H       -0.673147000     -4.096554000      1.854168000
C        0.098883000     -2.561928000      3.162072000
H       -0.935916000     -2.217483000      3.188337000
H        0.285303000     -2.991169000      4.150980000
C        0.989464000     -1.366468000      2.941383000
H        0.666088000     -0.470388000      3.461204000
C        2.404766000     -1.482310000      2.712533000
H        3.004943000     -0.624713000      2.993999000
C        3.141333000     -2.807219000      2.733238000
H        2.608253000     -3.507294000      3.377696000
H        4.118983000     -2.666845000      3.187971000
C        3.283517000     -3.343240000      1.317648000
H        4.217297000     -2.985483000      0.887712000
H        3.328855000     -4.435301000      1.289114000
C        2.163508000     -2.833882000      0.452742000
H        2.399394000     -2.812005000     -0.607963000
C        0.764796000     -2.922574000      0.778612000
H        0.092085000     -2.995582000     -0.072945000
C        0.417077000      1.002003000      0.171216000
C       -0.569213000      0.210138000      0.820909000
C        0.187728000      0.843489000     -1.344174000
C       -1.245437000     -0.613225000     -0.188152000
C       -0.788033000     -0.327184000     -1.430019000
Br       3.650603000      0.107468000      0.113370000
P       -0.790546000      2.283495000     -1.830871000
O        0.097131000      3.555381000     -1.834877000
O       -1.983177000      2.619875000     -0.874665000
O       -1.337256000      2.003205000     -3.271051000
C       -0.236804000      4.893157000     -1.406690000
H        0.638167000      5.283561000     -0.899616000
H       -0.457493000      5.495319000     -2.282830000
H       -1.086355000      4.878049000     -0.731094000
C       -3.258016000      1.941597000     -0.896887000
H       -3.351188000      1.360536000      0.014619000
H       -4.028120000      2.705823000     -0.932275000
H       -3.337457000      1.284144000     -1.759885000
C       -1.935799000      3.044235000     -4.073898000
H       -1.166205000      3.731350000     -4.414857000
H       -2.391307000      2.551319000     -4.924029000
H       -2.697486000      3.579248000     -3.509095000
C       -1.056555000     -1.053992000     -2.696432000
H       -0.133099000     -1.440643000     -3.131806000
H       -1.715401000     -1.902167000     -2.532097000
H       -1.512744000     -0.426637000     -3.461963000
C       -2.264780000     -1.623945000      0.189873000
H       -1.930715000     -2.222921000      1.036564000
H       -3.192111000     -1.142623000      0.507771000
H       -2.512611000     -2.297550000     -0.625723000
C       -1.235897000      0.588499000      2.102498000
H       -1.647765000     -0.266123000      2.635029000
H       -0.565474000      1.113259000      2.777632000
H       -2.065562000      1.272809000      1.902708000
C        0.992308000      2.258857000      0.755842000
H        1.301802000      2.102869000      1.786859000
H        1.879363000      2.579814000      0.213529000
H        0.270962000      3.082741000      0.769437000
C        1.379147000      0.764426000     -2.294216000
H        1.896561000     -0.178788000     -2.136677000
H        1.059734000      0.809883000     -3.334424000
H        2.098291000      1.556923000     -2.107616000
63
structure of IM10
Ir       0.487107000     12.447899000      5.670702000
C        2.741923000     10.793134000      6.858247000
H        3.341974000     10.184521000      6.182450000
H        2.875804000     10.355750000      7.845177000
C        3.225930000     12.243358000      6.865097000
H        3.068226000     12.670453000      7.856720000
H        4.303685000     12.297125000      6.686836000
C        2.475621000     13.096454000      5.874398000
H        2.493240000     14.159438000      6.107698000
C        2.248210000     12.746912000      4.515972000
H        2.098565000     13.567521000      3.821432000
C        2.783057000     11.477915000      3.884081000
H        3.697927000     11.171143000      4.389758000
H        3.072320000     11.675125000      2.853630000
C        1.736441000     10.364909000      3.921826000
H        1.111965000     10.417756000      3.030308000
H        2.203945000      9.375973000      3.897188000
C        0.837542000     10.475349000      5.117809000
H       -0.118721000      9.971579000      5.014481000
C        1.282971000     10.698277000      6.462686000
H        0.612530000     10.343831000      7.239155000
C       -0.937852000     15.208870000      5.427716000
C        0.020829000     15.376537000      4.475695000
Br      -1.787352000     11.830021000      6.470931000
C        1.171098000     16.083417000      5.038870000
C        0.951502000     16.357963000      6.345830000
C       -0.429326000     15.839979000      6.714594000
P       -1.460096000     17.281747000      6.971638000
O       -0.794534000     18.111347000      8.114965000
O       -1.674753000     18.166040000      5.703785000
O       -2.882209000     16.848111000      7.402469000
C       -1.477682000     19.214173000      8.753688000
C       -0.663737000     18.999233000      5.093180000
C       -4.161008000     17.333645000      6.937002000
H       -0.751327000     19.685998000      9.403695000
H       -2.310874000     18.838233000      9.341043000
H       -1.827487000     19.929313000      8.011590000
H       -0.287412000     18.494351000      4.209197000
H        0.153313000     19.192357000      5.784807000
H       -1.149959000     19.928644000      4.816536000
H       -4.073022000     17.741421000      5.935327000
H       -4.519543000     18.092624000      7.625910000
H       -4.830523000     16.481469000      6.938994000
C        2.381794000     16.408093000      4.243528000
H        2.901338000     15.507242000      3.915824000
H        2.118960000     16.954454000      3.336518000
H        3.092293000     17.012136000      4.799847000
C        1.923282000     16.869346000      7.344597000
H        1.590694000     17.772656000      7.853706000
H        2.103793000     16.127967000      8.126261000
H        2.882764000     17.083157000      6.882430000
C       -0.462200000     14.943097000      7.956052000
H       -1.440646000     14.490606000      8.097132000
H        0.248848000     14.126541000      7.808961000
H       -0.178650000     15.487030000      8.855303000
C       -0.115420000     15.045903000      3.033794000
H        0.828020000     14.731331000      2.592724000
H       -0.847600000     14.261009000      2.863627000
H       -0.443446000     15.922859000      2.470165000
C       -2.355862000     14.827120000      5.190712000
H       -2.843602000     14.452107000      6.085804000
H       -2.928713000     15.680043000      4.811229000
H       -2.431160000     14.039209000      4.445964000
22
structure of IM11
Ir       0.478110000     12.391262000      5.698383000
C        2.769915000     10.776792000      6.855886000
H        3.362540000     10.172313000      6.168612000
H        2.921546000     10.338107000      7.840256000
C        3.243978000     12.231663000      6.856105000
H        3.118066000     12.650403000      7.854207000
H        4.314578000     12.293142000      6.638839000
C        2.447836000     13.080766000      5.896488000
H        2.424237000     14.139951000      6.147204000
C        2.211231000     12.743229000      4.535998000
H        2.015261000     13.567894000      3.855900000
C        2.771991000     11.493288000      3.888281000
H        3.700826000     11.205912000      4.381279000
H        3.042927000     11.704136000      2.855332000
C        1.754632000     10.350972000      3.933687000
H        1.128273000     10.383833000      3.042389000
H        2.248992000      9.374375000      3.914110000
C        0.848836000     10.450869000      5.129379000
H       -0.092704000      9.918518000      5.024296000
C        1.303742000     10.675359000      6.479941000
H        0.652953000     10.301142000      7.265093000
Br      -1.874856000     12.120516000      6.304916000
41
structure of IM12
C       -0.968389000     15.266780000      5.371334000
C       -0.018082000     15.446440000      4.428729000
C        1.142409000     16.123919000      5.009043000
C        0.925825000     16.384790000      6.317762000
C       -0.458583000     15.864010000      6.670153000
P       -1.485652000     17.294445000      6.968452000
O       -0.843922000     18.061226000      8.168616000
O       -1.681634000     18.248520000      5.750242000
O       -2.926341000     16.833766000      7.326244000
C       -1.492493000     19.174759000      8.821317000
C       -0.648335000     19.070953000      5.163010000
C       -4.160365000     17.472516000      6.927355000
H       -0.765612000     19.590961000      9.507892000
H       -2.360143000     18.822944000      9.373071000
H       -1.784136000     19.928997000      8.092981000
H       -0.274106000     18.573945000      4.273794000
H        0.164969000     19.237158000      5.865841000
H       -1.114485000     20.014020000      4.898791000
H       -4.196849000     17.572227000      5.847148000
H       -4.249266000     18.448663000      7.395750000
H       -4.954782000     16.822360000      7.272762000
C        2.362548000     16.422844000      4.219838000
H        2.782231000     15.517335000      3.782029000
H        2.137149000     17.084541000      3.381818000
H        3.138132000     16.896626000      4.813613000
C        1.870475000     16.958463000      7.310386000
H        1.626162000     17.979542000      7.606313000
H        1.891879000     16.374245000      8.230687000
H        2.882400000     16.973332000      6.915745000
C       -0.490445000     14.912197000      7.868221000
H       -1.494916000     14.546519000      8.066746000
H        0.145870000     14.059511000      7.644503000
H       -0.116359000     15.389165000      8.770914000
C       -0.064390000     15.017303000      3.009294000
H        0.777956000     14.371508000      2.762261000
H       -0.977942000     14.482976000      2.767510000
H        0.002736000     15.873265000      2.336210000
C       -2.287524000     14.598145000      5.236728000
H       -2.543324000     14.015681000      6.121111000
H       -3.108565000     15.300992000      5.078589000
H       -2.294214000     13.919787000      4.387905000
47
structure of TS_3_IM13
Ir      -0.928621000      0.359926000     -1.195261000
C       -2.497388000      0.792810000     -2.587099000
C       -2.278755000      1.940348000     -1.771332000
C       -2.887752000     -0.312707000     -1.717922000
C       -2.532580000      1.546561000     -0.395852000
C       -2.980919000      0.184390000     -0.380573000
Br       0.967125000      1.188821000     -2.490777000
C        0.516999000     -1.356809000     -0.478514000
C       -0.324924000     -1.006678000      0.566654000
H        0.076882000     -2.073365000     -1.168957000
C        2.017848000     -1.317409000     -0.535027000
C        0.013396000     -0.233474000      1.808563000
H       -1.234598000     -1.588915000      0.646596000
H        2.383234000     -0.478777000     -1.125344000
H        2.300797000     -2.199004000     -1.110228000
C        2.751543000     -1.353209000      0.813906000
C        0.809522000      1.064972000      1.657923000
H        0.521373000     -0.899822000      2.510486000
H       -0.931833000      0.006076000      2.298364000
H        2.187091000     -1.953779000      1.529809000
H        3.675170000     -1.906146000      0.659803000
C        3.106838000     -0.008243000      1.375260000
H        0.488363000      1.588229000      0.743021000
H        0.495410000      1.731557000      2.462690000
C        2.299629000      1.000200000      1.686791000
H        4.167527000      0.174689000      1.494119000
H        2.770301000      1.920324000      2.011580000
C       -3.232395000     -1.678211000     -2.175112000
H       -3.073771000     -2.419700000     -1.396121000
H       -4.285105000     -1.723245000     -2.458911000
H       -2.651256000     -1.968913000     -3.046244000
C       -3.510732000     -0.543862000      0.795979000
H       -2.994580000     -0.280011000      1.716098000
H       -4.561127000     -0.285886000      0.935617000
H       -3.462815000     -1.622286000      0.672107000
C       -2.452917000      2.447768000      0.775074000
H       -1.669930000      3.192545000      0.660290000
H       -3.396384000      2.985277000      0.887003000
H       -2.278283000      1.902310000      1.698824000
C       -1.900014000      3.300170000     -2.220026000
H       -1.402524000      3.281429000     -3.184777000
H       -2.790031000      3.923485000     -2.310717000
H       -1.229702000      3.782853000     -1.513262000
C       -2.369011000      0.710593000     -4.059607000
H       -3.354587000      0.809407000     -4.516955000
H       -1.733114000      1.496540000     -4.454426000
H       -1.958520000     -0.244907000     -4.376006000
47
structure of IM13
Ir       0.934363000     12.640348000      4.361034000
C        1.464119000     14.739731000      4.311947000
C        0.111449000     14.613328000      4.717054000
C        1.590694000     14.126219000      2.992053000
C       -0.609776000     13.920026000      3.653197000
C        0.293785000     13.685884000      2.565386000
Br       1.686679000     11.897047000      6.548570000
C        1.480595000     10.666165000      3.231862000
C        0.190161000     10.495266000      3.697398000
H        1.552328000     11.070014000      2.225295000
C        2.750542000     10.037779000      3.718058000
C       -0.330462000      9.608212000      4.790451000
H       -0.582891000     10.845390000      3.019985000
H        2.766368000      9.938522000      4.795808000
H        3.583306000     10.695226000      3.463858000
C        2.977521000      8.682422000      3.042082000
C        0.604676000      8.509473000      5.292783000
H       -1.229995000      9.142444000      4.378878000
H       -0.691324000     10.207419000      5.628633000
H        3.056206000      8.829280000      1.961481000
H        3.964186000      8.316667000      3.338702000
C        1.958417000      7.621001000      3.297721000
H        1.463225000      8.946356000      5.795227000
H        0.069303000      7.966442000      6.070070000
C        0.995523000      7.539807000      4.213350000
H        2.044144000      6.777501000      2.621746000
H        0.382292000      6.646824000      4.172803000
C       -2.058271000     13.612709000      3.672144000
H       -2.396170000     13.318812000      4.662970000
H       -2.629357000     14.497780000      3.386834000
H       -2.316358000     12.822089000      2.973105000
C       -0.056325000     13.117849000      1.240127000
H       -0.435685000     13.903275000      0.586141000
H        0.803397000     12.677558000      0.742233000
H       -0.833543000     12.360059000      1.307658000
C        2.842809000     14.067297000      2.203701000
H        2.989879000     15.006034000      1.667127000
H        3.712342000     13.920943000      2.839709000
H        2.821925000     13.271435000      1.464065000
C        2.566915000     15.376868000      5.066762000
H        2.709367000     16.401207000      4.719925000
H        2.361426000     15.410929000      6.132172000
H        3.507916000     14.851981000      4.923355000
C       -0.488196000     15.085418000      5.985559000
H        0.256624000     15.206182000      6.766020000
H       -0.969215000     16.051973000      5.829108000
H       -1.249447000     14.400416000      6.350122000
63
structure of IM14
Ir       0.978164000     12.566173000      4.588067000
C        1.973510000     14.409841000      3.825819000
C        0.728038000     14.748157000      4.440109000
C        1.702001000     13.522354000      2.734850000
C       -0.336713000     14.152949000      3.645488000
C        0.257789000     13.400717000      2.610195000
Br      -0.676982000     12.483346000      6.566906000
C        1.414914000     10.577897000      3.547441000
C        0.229509000     10.408728000      4.268879000
H        1.280758000     10.893804000      2.519274000
C        2.713687000      9.857845000      3.742298000
C       -0.006597000      9.449482000      5.409803000
H       -0.671314000     10.664967000      3.721178000
H        2.888869000      9.627910000      4.788148000
H        3.536870000     10.503242000      3.435706000
C        2.749823000      8.593192000      2.873515000
C        0.784836000      8.134006000      5.343535000
H       -1.072338000      9.223651000      5.407946000
H        0.175957000      9.920593000      6.371789000
H        2.828896000      8.903853000      1.828484000
H        3.685672000      8.062326000      3.069955000
C        1.590951000      7.649825000      2.985144000
H        1.808657000      8.299117000      5.673834000
H        0.350775000      7.466083000      6.087000000
C        0.761106000      7.458016000      4.007594000
H        1.427005000      7.044240000      2.101294000
H       -0.030359000      6.731203000      3.864352000
C       -1.784573000     14.364128000      3.869745000
H       -2.014782000     14.465536000      4.926868000
H       -2.103064000     15.279067000      3.368090000
H       -2.382233000     13.546767000      3.475252000
C       -0.459182000     12.689092000      1.523254000
H       -0.537974000     13.334037000      0.647404000
H        0.055953000     11.787343000      1.199537000
H       -1.469548000     12.415085000      1.813999000
C        2.707096000     13.029000000      1.759677000
H        2.901213000     13.792167000      1.004907000
H        3.655223000     12.796911000      2.239318000
H        2.370263000     12.140593000      1.231140000
C        3.304092000     14.944986000      4.204658000
H        3.446035000     15.921734000      3.740681000
H        3.397927000     15.080766000      5.279874000
H        4.110896000     14.301328000      3.867373000
C        0.531210000     15.703932000      5.557577000
H        1.427092000     15.795423000      6.166859000
H        0.294840000     16.695471000      5.169619000
H       -0.288872000     15.394954000      6.202175000
P        2.578408000     12.155416000      6.125795000
O        2.873760000     13.275937000      7.226560000
O        4.016715000     12.111841000      5.442395000
O        2.362612000     10.807077000      6.938730000
C        2.065621000     13.497050000      8.393285000
C        5.245786000     12.466981000      6.095431000
C        3.337125000     10.255484000      7.831979000
H        1.264940000     14.195352000      8.167724000
H        1.627613000     12.567491000      8.749322000
H        2.725568000     13.913717000      9.148171000
H        6.044683000     12.135821000      5.440387000
H        5.301480000     13.543757000      6.232419000
H        5.345329000     11.980966000      7.062328000
H        3.711908000     11.008556000      8.524151000
H        2.839234000      9.470332000      8.391103000
H        4.163722000      9.827417000      7.266345000
20
structure of COD
C        1.402632000     10.631816000      3.185624000
C        0.170422000     10.437232000      3.649778000
H        1.491883000     11.306680000      2.340759000
C        2.696318000     10.022829000      3.640253000
C       -0.322215000      9.570981000      4.762639000
H       -0.619126000     10.990859000      3.151709000
H        2.755997000      9.975846000      4.724411000
H        3.512626000     10.679233000      3.337756000
C        2.963341000      8.641653000      3.039715000
C        0.625904000      8.495861000      5.296888000
H       -1.241587000      9.085736000      4.422410000
H       -0.643610000     10.209280000      5.592344000
H        3.023455000      8.741157000      1.952053000
H        3.963270000      8.308753000      3.337117000
C        1.983303000      7.555076000      3.340915000
H        1.493722000      8.959987000      5.757999000
H        0.114963000      7.977234000      6.108485000
C        1.026445000      7.484441000      4.263554000
H        2.084253000      6.690701000      2.692362000
H        0.428343000      6.579195000      4.260086000
43
structure of IM15
Ir       0.991523000     12.948447000      4.791162000
C        2.024678000     14.559795000      3.755452000
C        0.774993000     15.006720000      4.313627000
C        1.722137000     13.498036000      2.849874000
C       -0.315895000     14.312913000      3.639552000
C        0.265408000     13.380208000      2.756023000
Br      -0.626372000     11.571021000      5.963241000
C       -1.759284000     14.547534000      3.879961000
H       -1.960884000     14.774809000      4.923754000
H       -2.107527000     15.394093000      3.287649000
H       -2.359166000     13.683683000      3.609640000
C       -0.442761000     12.410372000      1.891561000
H       -0.482442000     12.786215000      0.868053000
H        0.070292000     11.452084000      1.860110000
H       -1.462142000     12.238544000      2.223124000
C        2.693205000     12.730428000      2.036296000
H        2.826977000     13.205199000      1.062951000
H        3.666175000     12.680275000      2.517121000
H        2.352529000     11.714333000      1.855567000
C        3.356943000     15.146610000      4.040412000
H        3.494836000     16.048590000      3.443456000
H        3.460029000     15.432231000      5.085272000
H        4.161771000     14.460430000      3.797742000
C        0.613285000     16.079506000      5.320051000
H        1.478119000     16.150380000      5.975129000
H        0.501995000     17.044105000      4.821002000
H       -0.271947000     15.928221000      5.932376000
P        2.700474000     12.279267000      6.164219000
O        2.881759000     13.087010000      7.534260000
O        4.127563000     12.518814000      5.516405000
O        2.583140000     10.749665000      6.548645000
C        1.811207000     13.123426000      8.491422000
C        5.320813000     12.852610000      6.246093000
C        3.581706000     10.052199000      7.307796000
H        0.942597000     13.632723000      8.074755000
H        1.523369000     12.117207000      8.790624000
H        2.182968000     13.671484000      9.349544000
H        6.125937000     12.864402000      5.519531000
H        5.220631000     13.831693000      6.706613000
H        5.536094000     12.114912000      7.014712000
H        3.852849000     10.610331000      8.202923000
H        3.146871000      9.100998000      7.592687000
H        4.463605000      9.877621000      6.694978000
59
structure of 4
Ir       0.994304000     12.792091000      4.709340000
C        1.886743000     14.759495000      4.088940000
C        0.582168000     15.008172000      4.586967000
C        1.773077000     13.850628000      2.966255000
C       -0.367488000     14.289105000      3.754851000
C        0.365993000     13.632679000      2.729677000
Br      -0.477866000     12.492729000      6.811122000
C       -1.841162000     14.339586000      3.917168000
H       -2.120139000     14.313159000      4.968595000
H       -2.243732000     15.258447000      3.489505000
H       -2.327603000     13.500669000      3.426976000
C       -0.195818000     12.903475000      1.565838000
H       -0.153124000     13.546703000      0.686247000
H        0.367702000     12.002181000      1.333482000
H       -1.233548000     12.627559000      1.723310000
C        2.875184000     13.457556000      2.051456000
H        3.048159000     14.236167000      1.306825000
H        3.805833000     13.301406000      2.590027000
H        2.639986000     12.542722000      1.512452000
C        3.154051000     15.375268000      4.558721000
H        3.392975000     16.240493000      3.939427000
H        3.087185000     15.720452000      5.586906000
H        3.990451000     14.684374000      4.484375000
C        0.194333000     15.910825000      5.698066000
H        1.058046000     16.307952000      6.223935000
H       -0.368707000     16.758466000      5.306875000
H       -0.445561000     15.402168000      6.419157000
P        2.838393000     12.091460000      5.836934000
O        3.346398000     12.990174000      7.055559000
O        4.091635000     12.131413000      4.856043000
O        2.979932000     10.608305000      6.399009000
C        2.563585000     13.885982000      7.844823000
C        5.423713000     11.890244000      5.344506000
C        2.402555000     10.220484000      7.654482000
H        1.794319000     14.367877000      7.243734000
H        2.080601000     13.350179000      8.658403000
H        3.247295000     14.629098000      8.244249000
H        6.067311000     11.846540000      4.472803000
H        5.737349000     12.702583000      5.995746000
H        5.467867000     10.947171000      5.883431000
H        2.915853000     10.725598000      8.470529000
H        1.338320000     10.447056000      7.681223000
H        2.553768000      9.149962000      7.743002000
P        0.369359000     10.687919000      4.157454000
O        1.108393000      9.979841000      2.917701000
O       -1.113032000     10.718444000      3.600101000
O        0.464433000      9.636628000      5.339530000
C        2.501738000      9.665039000      3.017049000
C       -1.717340000      9.741273000      2.739898000
C        0.011266000      8.283779000      5.221654000
H        3.090218000     10.568170000      3.179100000
H        2.685511000      8.969940000      3.835689000
H        2.785827000      9.204839000      2.076939000
H       -2.575756000     10.223404000      2.283565000
H       -1.022653000      9.418981000      1.968886000
H       -2.057509000      8.885136000      3.316988000
H        0.201474000      7.883706000      4.226209000
H        0.561504000      7.700557000      5.953188000
H       -1.051480000      8.231427000      5.447697000
13
structure of P
P       -1.477582000     -0.505533000     -0.338766000
C       -0.804268000      0.651517000      0.921982000
H       -1.193324000      1.653174000      0.752807000
H       -1.121011000      0.343611000      1.916054000
H        0.285253000      0.696917000      0.905357000
C       -0.447658000     -1.979722000      0.045432000
H       -0.748156000     -2.404490000      1.000722000
H       -0.597741000     -2.745688000     -0.712250000
H        0.616065000     -1.743589000      0.091803000
C       -0.561614000      0.108776000     -1.810180000
H       -0.715337000     -0.563658000     -2.651310000
H       -0.939812000      1.086002000     -2.102252000
H        0.510210000      0.193755000     -1.627429000
45
structure of TS_1_IM1:P
Ir       1.377945000     12.492860000      4.610559000
C        1.735872000     11.435722000      7.568697000
H        2.237916000     10.476442000      7.682928000
H        1.183879000     11.592610000      8.492923000
C        2.747571000     12.556620000      7.375606000
H        2.321582000     13.497489000      7.726645000
H        3.641138000     12.397192000      7.985744000
C        3.151658000     12.723141000      5.939458000
H        3.581177000     13.689645000      5.697775000
C        3.423885000     11.693202000      5.032285000
H        4.003695000     11.975421000      4.164292000
C        3.441591000     10.219366000      5.367600000
H        3.847425000     10.096812000      6.371954000
H        4.150470000      9.734790000      4.701225000
C        2.082871000      9.516402000      5.238097000
H        2.025370000      9.015825000      4.276614000
H        1.985573000      8.735322000      5.996964000
C        0.909614000     10.444700000      5.354302000
H        0.016676000     10.138164000      4.823533000
C        0.759559000     11.345847000      6.416560000
H       -0.248223000     11.681332000      6.628441000
C        1.475860000     14.456093000      3.608958000
C        1.080245000     14.632240000      4.973828000
C        0.362056000     13.879785000      2.897206000
H        2.359470000     14.870573000      3.152919000
C       -0.155123000     13.954817000      5.159244000
H        1.626507000     15.166348000      5.733460000
C       -0.526542000     13.368003000      3.908949000
H       -0.706710000     13.891521000      6.082406000
H       -1.427674000     12.807887000      3.723447000
Br       1.850828000     11.148346000      2.416187000
H        0.458930000     13.433299000      1.924456000
P       -0.863866000     15.941334000      1.838842000
C       -1.669633000     15.972246000      0.210158000
H       -0.941322000     15.770046000     -0.570590000
H       -2.438373000     15.205979000      0.157514000
H       -2.128871000     16.940712000      0.016459000
C       -2.176026000     16.458124000      2.986098000
H       -2.953628000     15.699541000      3.034833000
H       -1.768273000     16.587185000      3.986260000
H       -2.630416000     17.398459000      2.677879000
C        0.251925000     17.376086000      1.803439000
H        0.709809000     17.516941000      2.779990000
H        1.046697000     17.216249000      1.078999000
H       -0.278846000     18.289172000      1.538290000
45
structure of IM1:P
Ir       1.485714000     12.814050000      4.575950000
C        0.789955000     10.369101000      6.451249000
H        1.598905000      9.671240000      6.660782000
H       -0.128319000      9.826392000      6.666817000
C        0.885757000     11.595355000      7.349177000
H       -0.109681000     12.018540000      7.492679000
H        1.235769000     11.329683000      8.351171000
C        1.774841000     12.660701000      6.771772000
H        1.612760000     13.654648000      7.176601000
C        3.010148000     12.448380000      6.145075000
H        3.663440000     13.309138000      6.092667000
C        3.699891000     11.106964000      6.020814000
H        3.485088000     10.515323000      6.910693000
H        4.773631000     11.278225000      6.034452000
C        3.335446000     10.335817000      4.747177000
H        4.073101000     10.546184000      3.977336000
H        3.376762000      9.257727000      4.925550000
C        1.983213000     10.695734000      4.198520000
H        1.862202000     10.537725000      3.133287000
C        0.818373000     10.734138000      4.981732000
H       -0.120169000     10.611056000      4.454637000
C        0.984143000     14.935979000      4.464145000
C       -0.108533000     14.200428000      5.034240000
C        0.864092000     14.872500000      2.954846000
H        1.513259000     15.720019000      4.985577000
C       -0.557828000     13.286001000      4.041167000
H       -0.498388000     14.288365000      6.035389000
C        0.264314000     13.481931000      2.887274000
H       -1.343835000     12.558057000      4.159899000
H        0.148815000     12.926924000      1.968178000
Br       3.644496000     13.264186000      3.142425000
H        1.846219000     14.908829000      2.472487000
P       -0.110419000     16.202406000      2.171943000
C       -0.218637000     15.889081000      0.414118000
H        0.780633000     15.813187000     -0.007955000
H       -0.741334000     14.952308000      0.237580000
H       -0.754651000     16.689275000     -0.089705000
C       -1.763733000     16.296635000      2.849091000
H       -2.284896000     15.356019000      2.689525000
H       -1.716722000     16.493638000      3.917171000
H       -2.325181000     17.094610000      2.369430000
C        0.717953000     17.764514000      2.442422000
H        1.730362000     17.716912000      2.048515000
H        0.185899000     18.575269000      1.951458000
H        0.770306000     17.974555000      3.507826000
45
structure of TS_IM1_IM2:P
Ir       1.025099000     -0.617111000      0.918215000
C        0.271293000     -3.278159000      2.368234000
H        1.050770000     -4.022166000      2.527924000
H       -0.667411000     -3.825842000      2.414696000
C        0.301312000     -2.195174000      3.439637000
H       -0.714571000     -1.860363000      3.649276000
H        0.691594000     -2.566005000      4.391752000
C        1.104810000     -1.010877000      2.978024000
H        0.875770000     -0.083086000      3.497947000
C        2.429822000     -1.117450000      2.421234000
H        3.058323000     -0.243577000      2.544259000
C        3.184811000     -2.424941000      2.283537000
H        2.838552000     -3.142845000      3.026020000
H        4.237148000     -2.259839000      2.501358000
C        3.013389000     -2.947221000      0.866208000
H        3.790501000     -2.530209000      0.227663000
H        3.112906000     -4.034599000      0.797058000
C        1.682997000     -2.520953000      0.312970000
H        1.632779000     -2.512782000     -0.773981000
C        0.423723000     -2.660693000      0.991142000
H       -0.426051000     -2.806783000      0.335290000
C       -0.339842000      0.877918000      0.040710000
C       -1.164684000     -0.073829000      0.684586000
C       -0.508208000      0.726350000     -1.457073000
H       -0.034935000      1.818699000      0.479111000
C       -1.824842000     -0.853125000     -0.363891000
H       -1.577030000      0.031192000      1.677759000
C       -1.465776000     -0.424232000     -1.582731000
H       -2.492163000     -1.680411000     -0.172604000
H       -1.747133000     -0.865086000     -2.526405000
Br       2.785662000      0.797950000     -0.320510000
H        0.449279000      0.552163000     -1.966296000
P       -1.119301000      2.259360000     -2.197668000
C       -1.425405000      2.006644000     -3.941080000
H       -0.521037000      1.650514000     -4.428495000
H       -2.213450000      1.271128000     -4.079722000
H       -1.730615000      2.938406000     -4.410591000
C       -2.633484000      2.769597000     -1.399634000
H       -3.375452000      1.979385000     -1.485629000
H       -2.449871000      2.963453000     -0.346134000
H       -3.020746000      3.673308000     -1.862830000
C        0.137829000      3.511944000     -2.000487000
H        1.075398000      3.154406000     -2.421416000
H       -0.156101000      4.432204000     -2.498636000
H        0.302707000      3.716218000     -0.945726000
45
structure of IM2:P
Ir       0.168737000     12.909434000      5.404503000
C        1.512565000     10.318545000      6.386083000
H        2.545189000     10.117211000      6.108790000
H        1.101558000      9.359918000      6.694775000
C        1.437227000     11.298522000      7.558992000
H        0.534212000     11.098886000      8.136939000
H        2.268567000     11.146095000      8.253897000
C        1.405619000     12.739258000      7.121359000
H        1.059308000     13.422827000      7.893181000
C        2.197255000     13.293779000      6.090947000
H        2.367941000     14.359242000      6.162866000
C        3.261333000     12.544250000      5.316700000
H        3.692405000     11.761644000      5.937949000
H        4.082999000     13.223455000      5.096311000
C        2.718422000     11.970472000      4.007611000
H        2.780579000     12.726121000      3.224024000
H        3.334798000     11.136424000      3.659119000
C        1.291273000     11.531959000      4.115630000
H        0.738236000     11.509286000      3.182613000
C        0.732803000     10.819767000      5.191204000
H       -0.191875000     10.296555000      4.972991000
C       -0.643792000     14.878867000      5.815031000
C       -0.048513000     14.948577000      4.522048000
H       -1.710539000     14.723693000      5.932989000
H       -0.568598000     14.726005000      3.601994000
Br      -1.982479000     12.417652000      4.243577000
C        1.073157000     15.867714000      4.572030000
C        1.173036000     16.421099000      5.790378000
C        0.081053000     15.898187000      6.680936000
H        1.950356000     17.088276000      6.132828000
P       -1.076190000     17.227189000      7.115048000
H        0.463154000     15.517451000      7.635142000
H        1.744839000     16.053109000      3.746847000
C       -0.212327000     18.546262000      7.959565000
H        0.295382000     18.160701000      8.840293000
H        0.523778000     18.993310000      7.296582000
H       -0.913704000     19.316354000      8.271168000
C       -1.829479000     17.873761000      5.631489000
H       -1.057111000     18.218486000      4.948384000
H       -2.412080000     17.098879000      5.140150000
H       -2.482880000     18.706349000      5.879310000
C       -2.344992000     16.582356000      8.196617000
H       -1.897606000     16.195677000      9.108893000
H       -3.050678000     17.366849000      8.458353000
H       -2.884263000     15.777937000      7.702951000
58
structure of IM3:P
Ir       0.180335000     13.060552000      5.751264000
C        1.892809000     10.476977000      6.246621000
H        2.841972000     10.378753000      5.719874000
H        1.623490000      9.463216000      6.538160000
C        2.055490000     11.338339000      7.496824000
H        1.389003000     10.965894000      8.275698000
H        3.062270000     11.248860000      7.917017000
C        1.752284000     12.794328000      7.253346000
H        1.518589000     13.363771000      8.146340000
C        2.266382000     13.530433000      6.170230000
H        2.347303000     14.595053000      6.338377000
C        3.247004000     12.969099000      5.159052000
H        3.875129000     12.224024000      5.648166000
H        3.926160000     13.764434000      4.854992000
C        2.556757000     12.383301000      3.929349000
H        2.480837000     13.149461000      3.157997000
H        3.158704000     11.582353000      3.489229000
C        1.167687000     11.886649000      4.223364000
H        0.506874000     11.845468000      3.365102000
C        0.840831000     11.027959000      5.305014000
H       -0.036642000     10.408158000      5.159032000
C       -0.573202000     15.095978000      5.846287000
C        0.081100000     14.922249000      4.562171000
H       -1.657138000     15.060480000      5.900093000
H       -0.454034000     14.653726000      3.662201000
Br      -2.004345000     12.548557000      4.451777000
C        1.205264000     15.842086000      4.509573000
C        1.285843000     16.591611000      5.619728000
C        0.136533000     16.259622000      6.537233000
H        2.073001000     17.284095000      5.878748000
P       -0.985926000     17.684237000      6.576267000
H        0.441099000     16.077895000      7.574497000
H        1.910460000     15.884099000      3.691000000
P       -1.232862000     12.373531000      7.623214000
C       -1.583251000     18.018548000      4.927334000
H       -0.740345000     18.198358000      4.265147000
H       -2.142030000     17.163090000      4.556345000
H       -2.228937000     18.892812000      4.934305000
C       -2.390268000     17.347994000      7.635927000
H       -2.965215000     16.518863000      7.230940000
H       -2.054085000     17.090034000      8.637493000
H       -3.036577000     18.219931000      7.698183000
C       -0.139814000     19.133614000      7.198654000
H       -0.821031000     19.979243000      7.249438000
H        0.253313000     18.941601000      8.193934000
H        0.685527000     19.388783000      6.539223000
C       -2.820573000     13.255164000      7.728194000
H       -2.632852000     14.285071000      8.025328000
H       -3.328604000     13.245483000      6.768617000
H       -3.456495000     12.795398000      8.482293000
C       -1.709451000     10.626741000      7.579645000
H       -2.174853000     10.414646000      6.619707000
H       -0.827886000      9.997746000      7.679707000
H       -2.406365000     10.386679000      8.380224000
C       -0.660292000     12.616319000      9.338521000
H       -1.442648000     12.319783000     10.034735000
H        0.231595000     12.040259000      9.562988000
H       -0.435898000     13.668604000      9.505506000
58
structure of TS_IM3_IM4:P
Ir       0.190807000     12.456586000      5.885113000
C        2.166434000     10.096544000      5.783676000
H        3.087444000     10.243778000      5.218733000
H        2.036674000      9.018556000      5.855099000
C        2.293240000     10.695321000      7.180855000
H        1.676172000     10.124909000      7.878186000
H        3.316669000     10.608936000      7.558896000
C        1.838912000     12.128378000      7.233776000
H        1.625530000     12.481756000      8.233723000
C        2.179356000     13.128350000      6.294475000
H        2.128499000     14.148628000      6.667131000
C        3.168868000     12.916674000      5.161757000
H        3.926604000     12.201286000      5.483598000
H        3.709485000     13.847327000      4.990132000
C        2.503634000     12.453764000      3.862765000
H        2.330482000     13.313628000      3.213809000
H        3.176151000     11.799347000      3.299297000
C        1.177185000     11.783118000      4.104455000
H        0.487438000     11.809816000      3.266977000
C        1.004736000     10.699399000      5.019421000
H        0.180428000     10.024662000      4.812603000
C       -0.799144000     15.059236000      5.660790000
C       -0.048470000     14.856605000      4.538761000
H       -1.786525000     14.663729000      5.836786000
H       -0.338124000     14.241617000      3.701709000
Br      -2.038681000     12.066078000      4.652805000
C        1.127796000     15.702627000      4.593365000
C        1.110255000     16.448967000      5.712133000
C       -0.149437000     16.146077000      6.468318000
H        1.867081000     17.136672000      6.054227000
P       -1.233509000     17.602238000      6.411944000
H        0.009432000     15.912811000      7.525737000
H        1.910454000     15.708529000      3.849851000
P       -1.176186000     12.283907000      7.840498000
C       -0.491775000     12.488723000      9.522177000
H        0.265450000     11.735207000      9.722802000
H       -0.032466000     13.467954000      9.644569000
H       -1.279617000     12.380013000     10.265383000
C       -2.677193000     13.315905000      7.971513000
H       -2.396189000     14.346039000      8.186605000
H       -3.224471000     13.279797000      7.031250000
H       -3.325364000     12.966750000      8.773308000
C       -1.861634000     10.602999000      7.938097000
H       -1.048303000      9.881990000      7.977998000
H       -2.490176000     10.478087000      8.818406000
H       -2.443706000     10.405315000      7.041773000
C       -1.609435000     18.018966000      4.717814000
H       -0.688176000     18.147341000      4.155797000
H       -2.193948000     17.225958000      4.259964000
H       -2.177983000     18.945140000      4.688294000
C       -0.434739000     18.995949000      7.200795000
H       -0.148659000     18.740639000      8.218149000
H        0.456044000     19.276872000      6.645306000
H       -1.110088000     19.847480000      7.232473000
C       -2.760040000     17.258527000      7.278766000
H       -2.559075000     17.026095000      8.321652000
H       -3.416051000     18.124691000      7.236082000
H       -3.266650000     16.413066000      6.819446000
23
structure of diene:P
C       -0.523089000     14.886578000      5.693510000
C        0.089542000     14.779639000      4.503116000
H       -1.315651000     14.267142000      6.080997000
H       -0.136906000     14.049149000      3.742076000
C        1.135654000     15.781356000      4.399263000
C        1.175261000     16.512901000      5.524876000
C        0.107166000     16.015580000      6.450874000
H        1.860954000     17.309074000      5.765579000
P       -1.109333000     17.319117000      6.769652000
H        0.496795000     15.710040000      7.427100000
H        1.791836000     15.896120000      3.550544000
C       -2.414694000     16.682828000      7.812183000
H       -2.945838000     15.883151000      7.302944000
H       -2.001916000     16.296318000      8.740768000
H       -3.121277000     17.474785000      8.048661000
C       -0.321050000     18.686623000      7.608941000
H       -1.057140000     19.450580000      7.847496000
H        0.140198000     18.347353000      8.533158000
H        0.443637000     19.126294000      6.974228000
C       -1.805344000     17.890593000      5.229114000
H       -2.535339000     18.671994000      5.425051000
H       -1.021038000     18.289178000      4.591387000
H       -2.294803000     17.068631000      4.713849000
35
structure of IM4:P
Ir       1.058030000     13.028783000      5.365354000
C        1.786518000     11.121857000      7.710126000
H        2.594226000     10.407567000      7.553204000
H        1.230825000     10.750921000      8.570104000
C        2.348834000     12.509842000      8.030257000
H        1.646522000     13.037004000      8.677471000
H        3.277141000     12.426192000      8.606015000
C        2.557274000     13.356801000      6.802769000
H        2.661416000     14.413834000      7.037700000
C        3.164516000     12.909599000      5.592236000
H        3.668732000     13.668378000      5.002719000
C        3.731703000     11.513856000      5.409158000
H        4.096525000     11.133452000      6.363694000
H        4.608672000     11.562198000      4.764853000
C        2.710489000     10.552779000      4.795088000
H        2.759933000     10.624486000      3.708551000
H        2.962794000      9.514578000      5.035660000
C        1.297815000     10.852786000      5.206789000
H        0.530992000     10.551771000      4.501541000
C        0.878802000     11.137550000      6.505220000
H       -0.184583000     11.056483000      6.699257000
P        1.022941000     15.228523000      4.665272000
Br      -1.322226000     12.830550000      4.524056000
C        0.519015000     15.482755000      2.939473000
H        1.218174000     14.984879000      2.272709000
H       -0.462047000     15.038499000      2.793639000
H        0.485704000     16.543204000      2.693878000
C        2.563528000     16.199382000      4.758264000
H        2.968082000     16.190224000      5.767516000
H        3.311940000     15.776620000      4.092346000
H        2.386878000     17.232740000      4.465579000
C       -0.154026000     16.255572000      5.594318000
H       -0.183190000     17.275541000      5.213906000
H       -1.141183000     15.806593000      5.512726000
H        0.123037000     16.276160000      6.645692000
48
structure of TS_IM4_IM5:P
Ir       0.930404000     12.921484000      5.330743000
C        1.782935000     10.396243000      6.922503000
H        2.493087000      9.681305000      6.503945000
H        1.262354000      9.861043000      7.716460000
C        2.527972000     11.593950000      7.531738000
H        2.016205000     11.900818000      8.444743000
H        3.536921000     11.298183000      7.840921000
C        2.588729000     12.789817000      6.615230000
H        2.762166000     13.725158000      7.142458000
C        3.036726000     12.716997000      5.261653000
H        3.512417000     13.603608000      4.852535000
C        3.523964000     11.421105000      4.639945000
H        3.930496000     10.772244000      5.416998000
H        4.357199000     11.626901000      3.968995000
C        2.411461000     10.711462000      3.871623000
H        2.365490000     11.106494000      2.856709000
H        2.630248000      9.643121000      3.767672000
C        1.061695000     10.906029000      4.500178000
H        0.219637000     10.822451000      3.822773000
C        0.777828000     10.787852000      5.864758000
H       -0.265136000     10.649235000      6.124637000
P        1.032215000     15.211548000      5.043134000
Br      -1.469636000     13.037906000      4.432014000
P       -0.667658000     13.093072000      8.341474000
C        1.149983000     15.631231000      3.278298000
H        2.042521000     15.179957000      2.852167000
H        0.284331000     15.213018000      2.769872000
H        1.180839000     16.708927000      3.121184000
C       -0.371890000     16.234044000      5.586413000
H       -0.235780000     17.273562000      5.291797000
H       -1.283467000     15.841533000      5.142204000
H       -0.473429000     16.189323000      6.668402000
C        2.438199000     16.119070000      5.771515000
H        3.383565000     15.660576000      5.491142000
H        2.444446000     17.156745000      5.442839000
H        2.367770000     16.102655000      6.857063000
C        0.194992000     14.472086000      9.201409000
H        1.153856000     14.124288000      9.582832000
H        0.401431000     15.279201000      8.500152000
H       -0.379915000     14.878225000     10.034372000
C       -1.037910000     12.037588000      9.803073000
H       -1.685694000     11.215003000      9.507575000
H       -0.116892000     11.605195000     10.190527000
H       -1.525432000     12.589183000     10.607990000
C       -2.314970000     13.847246000      8.075364000
H       -2.252567000     14.603466000      7.296030000
H       -3.002772000     13.087312000      7.711295000
H       -2.724494000     14.294212000      8.981719000
48
structure of IM5:P
Ir       0.631380000     12.876883000      6.105576000
C        1.662834000      9.923058000      6.279028000
H        2.557406000      9.691283000      5.697395000
H        1.179292000      8.963505000      6.458788000
C        2.030775000     10.574419000      7.602155000
H        1.278875000     10.311842000      8.348561000
H        2.984161000     10.202637000      7.998280000
C        2.065470000     12.078683000      7.500575000
H        2.031548000     12.562448000      8.472890000
C        2.738283000     12.817738000      6.485136000
H        3.117001000     13.785665000      6.797015000
C        3.552983000     12.145113000      5.390406000
H        4.015084000     11.243635000      5.797533000
H        4.386339000     12.794141000      5.120335000
C        2.725173000     11.816281000      4.145871000
H        2.853415000     12.617252000      3.414160000
H        3.109993000     10.914967000      3.654433000
C        1.251075000     11.691940000      4.447867000
H        0.602245000     11.841135000      3.589530000
C        0.741403000     10.825797000      5.479653000
H       -0.259469000     10.442630000      5.317191000
P        0.835417000     15.048493000      5.058499000
Br      -1.761080000     12.895929000      5.030906000
P       -0.351962000     13.649897000      8.107857000
C        0.704416000     14.924092000      3.246649000
H        1.497375000     14.287603000      2.861074000
H       -0.248808000     14.458263000      3.003799000
H        0.766844000     15.900156000      2.767031000
C        2.413736000     15.948377000      5.249031000
H        2.591235000     16.187882000      6.295803000
H        3.236332000     15.323766000      4.906727000
H        2.418583000     16.873814000      4.674575000
C       -0.380389000     16.370218000      5.384318000
H       -1.376927000     15.969985000      5.206221000
H       -0.319802000     16.703077000      6.418484000
H       -0.221371000     17.229926000      4.734082000
C        0.616524000     14.899659000      9.032489000
H        1.635353000     14.551983000      9.191875000
H        0.669494000     15.817552000      8.449732000
H        0.173211000     15.129604000     10.000661000
C       -0.647663000     12.401674000      9.410079000
H       -1.303003000     11.628743000      9.014749000
H        0.284788000     11.929355000      9.708707000
H       -1.111944000     12.842747000     10.291518000
C       -1.988816000     14.444331000      8.059139000
H       -2.269484000     14.796534000      9.051040000
H       -1.992614000     15.280208000      7.366137000
H       -2.724487000     13.729531000      7.701977000
48
structure of TS_IM5_IM6:P
Ir      -0.267935000     -0.385354000     -0.201358000
C        0.828458000     -3.303436000      0.118230000
H        1.678907000     -3.583610000     -0.507010000
H        0.364994000     -4.245108000      0.410343000
C        1.290755000     -2.548417000      1.355221000
H        0.620395000     -2.776300000      2.185836000
H        2.286358000     -2.867604000      1.687964000
C        1.275555000     -1.054335000      1.148671000
H        1.288936000     -0.498156000      2.077496000
C        1.864720000     -0.385325000      0.040406000
H        2.238087000      0.610549000      0.250671000
C        2.621301000     -1.128635000     -1.049730000
H        3.113622000     -1.997352000     -0.608049000
H        3.431932000     -0.496753000     -1.413395000
C        1.722377000     -1.547614000     -2.213497000
H        1.786914000     -0.792688000     -3.000626000
H        2.088251000     -2.473677000     -2.672259000
C        0.275050000     -1.668041000     -1.803258000
H       -0.429186000     -1.590340000     -2.626916000
C       -0.155622000     -2.469580000     -0.682152000
H       -1.153748000     -2.885734000     -0.764325000
P       -0.139143000      1.734610000     -1.344770000
Br      -2.711030000     -0.488077000     -1.147871000
P       -1.340153000      0.315449000      1.813147000
C       -0.407353000      1.520519000     -3.134630000
H        0.343385000      0.846725000     -3.541145000
H       -1.383448000      1.065164000     -3.288304000
H       -0.359481000      2.469379000     -3.667624000
C        1.454494000      2.628301000     -1.335254000
H        1.724153000      2.917829000     -0.321478000
H        2.241765000      1.982932000     -1.719310000
H        1.409414000      3.524426000     -1.952762000
C       -1.306820000      3.093001000     -0.995444000
H       -2.320789000      2.698427000     -1.010181000
H       -1.111211000      3.511136000     -0.010207000
H       -1.224271000      3.890639000     -1.733132000
C       -0.378634000      1.109280000      3.157530000
H        0.352912000      0.428355000      3.583514000
H        0.154116000      1.976087000      2.769522000
H       -1.038661000      1.437295000      3.959181000
C       -2.109945000     -1.082219000      2.696979000
H       -2.826216000     -1.556123000      2.028794000
H       -1.350902000     -1.819007000      2.950307000
H       -2.619848000     -0.768336000      3.607547000
C       -2.742010000      1.481763000      1.737484000
H       -3.251026000      1.518070000      2.699594000
H       -2.387375000      2.480605000      1.499451000
H       -3.442047000      1.171282000      0.966797000
48
structure of IM6:P
Ir       0.156126000     -0.512662000     -0.363497000
C        1.554981000     -3.068864000      0.851709000
H        2.095949000     -3.749651000      0.193872000
H        1.362382000     -3.638628000      1.760803000
C        2.410863000     -1.845788000      1.181983000
H        2.188658000     -1.521261000      2.201665000
H        3.475579000     -2.106652000      1.184448000
C        2.141543000     -0.679029000      0.263774000
H        2.551673000      0.244593000      0.665834000
C        2.119130000     -0.780876000     -1.186765000
H        2.523838000      0.083660000     -1.706698000
C        2.375554000     -2.086750000     -1.922238000
H        3.041506000     -2.726948000     -1.339949000
H        2.910916000     -1.889353000     -2.850694000
C        1.062477000     -2.788440000     -2.233217000
H        0.649042000     -2.379873000     -3.155873000
H        1.201330000     -3.861309000     -2.413996000
C        0.028856000     -2.591392000     -1.161089000
H       -0.994795000     -2.682066000     -1.502426000
C        0.234351000     -2.701859000      0.213665000
H       -0.645846000     -2.927991000      0.797673000
P        0.368747000      1.714511000     -0.956005000
Br      -2.104095000     -0.247122000     -1.977725000
P       -1.215448000     -0.113934000      1.533514000
C       -0.447649000      1.077578000      2.695163000
H        0.547100000      0.727800000      2.965397000
H       -0.336313000      2.052371000      2.225732000
H       -1.036238000      1.200198000      3.603876000
C       -1.515020000     -1.496862000      2.693529000
H       -2.141513000     -2.253113000      2.226478000
H       -0.575352000     -1.964778000      2.979432000
H       -2.018786000     -1.143433000      3.592208000
C       -2.910955000      0.543406000      1.393228000
H       -3.356988000      0.706214000      2.373947000
H       -2.913952000      1.475946000      0.836614000
H       -3.515071000     -0.159688000      0.825195000
C       -0.981882000      2.882614000     -0.610418000
H       -1.892286000      2.495850000     -1.063175000
H       -1.138896000      2.995519000      0.459461000
H       -0.754435000      3.861021000     -1.030537000
C        1.811797000      2.600566000     -0.275456000
H        1.846373000      3.622483000     -0.648929000
H        1.769206000      2.625194000      0.811177000
H        2.731447000      2.096990000     -0.564899000
C        0.594905000      1.952459000     -2.743524000
H       -0.276974000      1.550624000     -3.253684000
H        0.710925000      3.008661000     -2.982794000
H        1.472901000      1.410491000     -3.083588000
48
structure of IM6:P'
Ir       0.132068000     -0.520518000     -0.377632000
C        1.526071000     -3.072446000      0.848622000
H        2.086680000     -3.743455000      0.197776000
H        1.322768000     -3.649692000      1.750533000
C        2.364643000     -1.843477000      1.203619000
H        2.115721000     -1.523594000      2.218690000
H        3.430822000     -2.096721000      1.232386000
C        2.109693000     -0.675213000      0.283202000
H        2.503865000      0.249660000      0.697867000
C        2.117941000     -0.772058000     -1.166011000
H        2.525427000      0.097202000     -1.675626000
C        2.396150000     -2.074207000     -1.899285000
H        3.052341000     -2.712391000     -1.304192000
H        2.951071000     -1.871350000     -2.814875000
C        1.092604000     -2.779810000     -2.241595000
H        0.697167000     -2.365099000     -3.169037000
H        1.241353000     -3.850234000     -2.428626000
C        0.034139000     -2.597682000     -1.189971000
H       -0.981721000     -2.692838000     -1.552557000
C        0.212887000     -2.715072000      0.187074000
H       -0.676055000     -2.949060000      0.754683000
P        0.350615000      1.704168000     -0.963598000
Br      -2.125157000     -0.254851000     -1.990666000
P       -1.207463000     -0.118381000      1.524501000
C       -0.411241000      1.072078000      2.672085000
H        0.580138000      0.708864000      2.936924000
H       -0.288026000      2.041898000      2.195513000
H       -0.989626000      1.209438000      3.585227000
C       -1.484016000     -1.496463000      2.697788000
H       -2.118836000     -2.256629000      2.249404000
H       -0.535700000     -1.959706000      2.962512000
H       -1.965790000     -1.139588000      3.607114000
C       -2.900301000      0.553017000      1.410175000
H       -3.331091000      0.720227000      2.396930000
H       -2.898734000      1.486422000      0.854727000
H       -3.518658000     -0.143026000      0.849300000
C       -0.988524000      2.886569000     -0.610093000
H       -1.907953000      2.511234000     -1.052933000
H       -1.133306000      3.005235000      0.460891000
H       -0.752290000      3.861127000     -1.034208000
C        1.801006000      2.583868000     -0.282992000
H        1.841535000      3.604064000     -0.660406000
H        1.756449000      2.614285000      0.803375000
H        2.718827000      2.074586000     -0.567627000
C        0.574161000      1.946466000     -2.752227000
H       -0.303571000      1.556487000     -3.261053000
H        0.702661000      3.002169000     -2.987226000
H        1.444918000      1.394925000     -3.095284000
47
structure of IM7:P'
Ir       0.923954000     12.816080000      5.464336000
C        1.953153000     10.994853000      7.807059000
H        2.820050000     10.361381000      7.635582000
H        1.457312000     10.580862000      8.682391000
C        2.376553000     12.433244000      8.110482000
H        1.613293000     12.913255000      8.723053000
H        3.288471000     12.446078000      8.714357000
C        2.568254000     13.265775000      6.879878000
H        2.530926000     14.335566000      7.062474000
C        3.149690000     12.846376000      5.684070000
H        3.489873000     13.623622000      5.012658000
C        3.769556000     11.491563000      5.441521000
H        4.173197000     11.095637000      6.370255000
H        4.624470000     11.613689000      4.779938000
C        2.787962000     10.505034000      4.805850000
H        2.770208000     10.657535000      3.726623000
H        3.129210000      9.476034000      4.951233000
C        1.386358000     10.654198000      5.313414000
H        0.633716000     10.224462000      4.659201000
C        1.010381000     10.908164000      6.631633000
H       -0.016771000     10.690384000      6.892830000
P       -1.253334000     12.400806000      4.733614000
P        0.845294000     15.059666000      4.827513000
C       -0.040732000     16.127207000      6.007456000
H       -1.067608000     15.798777000      6.135015000
H        0.446079000     16.080886000      6.978499000
H       -0.040898000     17.160869000      5.666452000
C        2.443196000     15.922382000      4.673613000
H        2.272076000     16.978050000      4.473182000
H        3.032896000     15.838994000      5.582497000
H        3.019651000     15.508309000      3.850403000
C        0.099100000     15.484508000      3.220353000
H        0.629767000     14.972987000      2.421099000
H       -0.946852000     15.197264000      3.172005000
H        0.166029000     16.557052000      3.047711000
C       -2.549761000     13.635420000      5.073522000
H       -2.633753000     13.797119000      6.145399000
H       -2.333334000     14.589005000      4.601576000
H       -3.509778000     13.282091000      4.701964000
C       -1.376543000     12.135873000      2.935881000
H       -0.758589000     11.288763000      2.648427000
H       -2.405568000     11.931553000      2.645894000
H       -1.023149000     13.004746000      2.389075000
C       -2.060984000     10.904127000      5.387964000
H       -3.024673000     10.765349000      4.902217000
H       -1.459811000     10.015904000      5.213572000
H       -2.228705000     11.001720000      6.457420000
47
structure of IM7:P
Ir       0.920091000     12.817353000      5.456159000
C        1.944211000     11.014144000      7.810513000
H        2.804157000     10.369605000      7.642715000
H        1.445723000     10.611877000      8.689917000
C        2.384597000     12.449369000      8.101748000
H        1.636256000     12.938135000      8.725751000
H        3.307000000     12.456273000      8.689877000
C        2.563434000     13.274689000      6.864422000
H        2.532374000     14.345600000      7.041524000
C        3.140212000     12.844550000      5.667960000
H        3.481718000     13.616029000      4.990110000
C        3.762187000     11.488186000      5.442260000
H        4.168603000     11.106926000      6.376361000
H        4.616332000     11.602079000      4.778076000
C        2.781947000     10.490233000      4.824474000
H        2.772795000     10.614494000      3.741558000
H        3.117656000      9.463784000      4.999111000
C        1.378050000     10.657777000      5.319749000
H        0.626955000     10.220574000      4.668649000
C        0.999933000     10.927151000      6.636458000
H       -0.027589000     10.711481000      6.899167000
P       -1.259418000     12.391099000      4.721647000
P        0.846574000     15.069332000      4.826561000
C       -0.018591000     16.122273000      6.031170000
H       -1.045718000     15.797342000      6.166449000
H        0.479799000     16.055603000      6.995361000
H       -0.016744000     17.161967000      5.708967000
C        2.446910000     15.922451000      4.664578000
H        2.281491000     16.980604000      4.472496000
H        3.044192000     15.829420000      5.567703000
H        3.014029000     15.509772000      3.834094000
C        0.086595000     15.508411000      3.232612000
H        0.617145000     15.010331000      2.424586000
H       -0.956824000     15.211890000      3.186582000
H        0.143866000     16.583283000      3.071119000
C       -2.555841000     13.619786000      5.068070000
H       -2.646618000     13.763391000      6.142149000
H       -2.333343000     14.581079000      4.614969000
H       -3.514285000     13.274895000      4.684520000
C       -1.369932000     12.129823000      2.924962000
H       -0.748594000     11.283303000      2.642312000
H       -2.395968000     11.924664000      2.625048000
H       -1.011301000     12.999173000      2.382193000
C       -2.059372000     10.889531000      5.369868000
H       -3.019477000     10.743546000      4.879059000
H       -1.451398000     10.005118000      5.198979000
H       -2.233986000     10.984820000      6.438546000
60
structure of 2:P
Ir       0.597481000     12.930079000      5.706627000
C        2.041035000     10.713390000      7.423497000
H        2.774776000     10.037502000      6.983958000
H        1.697924000     10.206221000      8.324369000
C        2.688185000     12.046323000      7.796742000
H        2.253205000     12.406645000      8.731797000
H        3.752929000     11.913830000      8.013404000
C        2.491436000     13.114605000      6.750068000
H        2.658356000     14.116686000      7.130167000
C        2.773944000     12.906823000      5.362090000
H        3.098368000     13.778836000      4.807520000
C        3.376023000     11.614448000      4.841983000
H        3.947281000     11.134645000      5.636684000
H        4.101024000     11.839240000      4.061926000
C        2.303217000     10.691199000      4.303855000
H        2.103707000     10.940153000      3.260573000
H        2.621680000      9.642642000      4.301184000
C        1.015223000     10.819578000      5.064769000
H        0.173677000     10.396123000      4.529881000
C        0.871621000     10.856197000      6.467025000
H       -0.073192000     10.479065000      6.840134000
P       -1.243398000     12.505523000      4.287295000
P        0.730143000     15.152995000      4.975278000
P       -0.681658000     13.445914000      7.685035000
C        0.120571000     14.685196000      8.755036000
H        1.124293000     14.357067000      9.014832000
H        0.206386000     15.637985000      8.237196000
H       -0.443517000     14.843120000      9.672732000
C       -2.384066000     14.105835000      7.608402000
H       -2.419797000     15.029882000      7.037609000
H       -3.048471000     13.387829000      7.132650000
H       -2.764705000     14.306428000      8.608964000
C       -0.923335000     12.074497000      8.858972000
H        0.033472000     11.637212000      9.132986000
H       -1.419200000     12.424083000      9.762856000
H       -1.533850000     11.293327000      8.411712000
C        0.966615000     15.359266000      3.181965000
H        1.821503000     14.771608000      2.856139000
H        0.092592000     15.000973000      2.643126000
H        1.129985000     16.402895000      2.918233000
C       -0.619827000     16.330454000      5.321406000
H       -1.577402000     15.986338000      4.948171000
H       -0.707525000     16.485394000      6.394378000
H       -0.396992000     17.292107000      4.862498000
C        2.111883000     16.135287000      5.647685000
H        2.110574000     17.119094000      5.182770000
H        1.993110000     16.264841000      6.720744000
H        3.076980000     15.672707000      5.466607000
C       -2.495457000     13.784584000      3.933258000
H       -2.909709000     14.194652000      4.850081000
H       -2.070179000     14.596643000      3.349049000
H       -3.308039000     13.349386000      3.354320000
C       -0.880700000     11.964382000      2.582234000
H       -0.334647000     12.744624000      2.057247000
H       -0.263688000     11.070823000      2.575984000
H       -1.799136000     11.754871000      2.036395000
C       -2.334545000     11.174205000      4.897023000
H       -3.112430000     10.942523000      4.171926000
H       -1.778887000     10.264254000      5.106296000
H       -2.811317000     11.491335000      5.822298000
32
structure of 1:Cl
Ir       1.139281000     12.502556000      4.339463000
C        1.450852000     10.876260000      7.056422000
H        2.383603000     10.336335000      7.206560000
H        0.731647000     10.421156000      7.733732000
C        1.615765000     12.351036000      7.400225000
H        0.653166000     12.771088000      7.693677000
H        2.265416000     12.487388000      8.269182000
C        2.159751000     13.155458000      6.259043000
H        1.979330000     14.222382000      6.322521000
C        3.154959000     12.761652000      5.368831000
H        3.602808000     13.553528000      4.784681000
C        3.951158000     11.483616000      5.446249000
H        4.119595000     11.244938000      6.495914000
H        4.932907000     11.679020000      5.023641000
C        3.328453000     10.289660000      4.707866000
H        3.758969000     10.211491000      3.715252000
H        3.574205000      9.357944000      5.223758000
C        1.841232000     10.373134000      4.570486000
H        1.419594000      9.867918000      3.710097000
C        0.984989000     10.667025000      5.634540000
H       -0.050404000     10.370294000      5.517509000
C       -0.301349000     14.138735000      4.824850000
C       -0.953395000     12.875424000      4.887999000
C        0.206551000     14.322732000      3.514108000
H       -0.171529000     14.814946000      5.653801000
C       -0.911471000     12.289992000      3.574329000
H       -1.442643000     12.461152000      5.753852000
C       -0.203561000     13.181511000      2.739347000
H        0.758992000     15.170883000      3.148212000
H       -1.340519000     11.346737000      3.280306000
H        0.065968000     13.001517000      1.712011000
Cl       2.715975000     12.396520000      2.501703000
48
structure of TS_1_IM1:Cl
Ir       1.334935000     12.550393000      4.566166000
C        1.637223000     11.479036000      7.530776000
H        2.182607000     10.545738000      7.658369000
H        1.042185000     11.598599000      8.433756000
C        2.596653000     12.653233000      7.388842000
H        2.109063000     13.565976000      7.733630000
H        3.472645000     12.531241000      8.032258000
C        3.046587000     12.860875000      5.971706000
H        3.426537000     13.853574000      5.754719000
C        3.402876000     11.858337000      5.066404000
H        3.981707000     12.177838000      4.210656000
C        3.477952000     10.383376000      5.384546000
H        3.824831000     10.263757000      6.410752000
H        4.250792000      9.945210000      4.758273000
C        2.167002000      9.618603000      5.156908000
H        2.175088000      9.178546000      4.164525000
H        2.084865000      8.787694000      5.862716000
C        0.941666000     10.475756000      5.272906000
H        0.083484000     10.138891000      4.704303000
C        0.710245000     11.350037000      6.341749000
H       -0.320436000     11.630121000      6.521323000
C        1.386678000     14.518425000      3.601553000
C        0.894495000     14.649146000      4.941784000
C        0.336446000     13.921017000      2.796930000
H        2.266879000     14.998286000      3.208448000
C       -0.309425000     13.901217000      5.036639000
H        1.355790000     15.206092000      5.740224000
C       -0.561025000     13.310199000      3.760019000
H       -0.915938000     13.791732000      5.919982000
H       -1.414982000     12.702167000      3.512981000
H        0.561788000     13.438056000      1.860858000
P       -0.803316000     15.809574000      1.851264000
O       -1.725493000     16.251176000      3.064704000
O       -1.798421000     16.116543000      0.624795000
O        0.398241000     16.847839000      1.702602000
C       -2.807097000     17.198357000      2.993882000
H       -3.190817000     17.298465000      4.002829000
H       -2.459143000     18.165384000      2.639109000
H       -3.587261000     16.829639000      2.334794000
C       -1.375996000     15.871630000     -0.724593000
H       -1.196526000     14.810909000     -0.888070000
H       -2.185200000     16.200544000     -1.366408000
H       -0.474102000     16.434512000     -0.959788000
C        0.217190000     18.260078000      1.506571000
H        0.033041000     18.743499000      2.463577000
H        1.137483000     18.643556000      1.079875000
H       -0.609354000     18.459437000      0.826479000
Cl       1.930875000     11.328856000      2.515368000
48
structure of IM1:Cl
Ir       1.454526000     12.825495000      4.564511000
C        0.815988000     10.365317000      6.441379000
H        1.636801000      9.678247000      6.639177000
H       -0.091899000      9.808181000      6.664385000
C        0.902775000     11.589184000      7.344004000
H       -0.097721000     11.994815000      7.502488000
H        1.270429000     11.324891000      8.340030000
C        1.765281000     12.672318000      6.759321000
H        1.588699000     13.662918000      7.166086000
C        2.995252000     12.482138000      6.116499000
H        3.629998000     13.355312000      6.043223000
C        3.704942000     11.153708000      5.974866000
H        3.499577000     10.544252000      6.854647000
H        4.776097000     11.340198000      5.990468000
C        3.350024000     10.401675000      4.687973000
H        4.062676000     10.667090000      3.911621000
H        3.440849000      9.321969000      4.835090000
C        1.975970000     10.722373000      4.171768000
H        1.840287000     10.571037000      3.107225000
C        0.822225000     10.736852000      4.972806000
H       -0.120639000     10.598519000      4.456953000
C        0.942536000     14.942931000      4.459324000
C       -0.147374000     14.204881000      5.026977000
C        0.837902000     14.869266000      2.948549000
H        1.465164000     15.735164000      4.973211000
C       -0.590221000     13.283700000      4.037141000
H       -0.537028000     14.293867000      6.027989000
C        0.227910000     13.480127000      2.880366000
H       -1.371840000     12.550843000      4.157408000
H        0.114644000     12.931446000      1.957750000
H        1.823756000     14.896966000      2.471601000
P       -0.122367000     16.176362000      2.193701000
O        0.598731000     17.520629000      2.469859000
O       -1.568338000     16.398897000      2.755684000
O       -0.195523000     15.809035000      0.679213000
C       -0.016221000     18.824483000      2.590725000
H        0.793163000     19.513778000      2.796365000
H       -0.510372000     19.100533000      1.663585000
H       -0.728037000     18.821650000      3.409790000
C       -2.679841000     15.512063000      2.504934000
H       -2.860830000     14.921132000      3.396924000
H       -3.541912000     16.135491000      2.293561000
H       -2.479282000     14.857793000      1.659223000
C       -0.753941000     16.670657000     -0.336672000
H       -0.062980000     17.483283000     -0.543441000
H       -0.875364000     16.059993000     -1.222881000
H       -1.720054000     17.062218000     -0.023871000
Cl       3.468899000     13.279437000      3.200136000
48
structure of TS_IM1_IM2:Cl
Ir       0.964039000     -0.614840000      0.935535000
C        0.300713000     -3.330624000      2.326760000
H        1.109402000     -4.040968000      2.493931000
H       -0.612688000     -3.921090000      2.342081000
C        0.255663000     -2.264601000      3.414725000
H       -0.779125000     -1.981521000      3.607459000
H        0.643576000     -2.630621000      4.369633000
C        1.011401000     -1.037101000      2.987167000
H        0.728378000     -0.128805000      3.514981000
C        2.352486000     -1.075602000      2.457537000
H        2.935667000     -0.172660000      2.596036000
C        3.170786000     -2.344304000      2.321782000
H        2.836723000     -3.090551000      3.041276000
H        4.207830000     -2.135521000      2.572790000
C        3.060841000     -2.845600000      0.890937000
H        3.830210000     -2.375967000      0.280118000
H        3.217909000     -3.924648000      0.802037000
C        1.723201000     -2.474084000      0.315926000
H        1.695132000     -2.447504000     -0.771835000
C        0.456451000     -2.683046000      0.963402000
H       -0.368808000     -2.862040000      0.284951000
C       -0.449026000      0.850901000      0.081111000
C       -1.239305000     -0.187117000      0.625725000
C       -0.521696000      0.769284000     -1.433085000
H       -0.227409000      1.779942000      0.588673000
C       -1.792165000     -0.946493000     -0.498308000
H       -1.705514000     -0.165883000      1.600463000
C       -1.412999000     -0.421237000     -1.671262000
H       -2.410972000     -1.824603000     -0.388741000
H       -1.629537000     -0.801529000     -2.656379000
Cl       2.583278000      0.859673000     -0.133291000
H        0.473011000      0.646925000     -1.885469000
P       -1.110536000      2.288294000     -2.157056000
O       -0.020312000      3.377953000     -2.261328000
O       -2.267927000      2.953209000     -1.348903000
O       -1.534491000      1.940225000     -3.606961000
C        0.708400000      3.939270000     -1.133350000
H        1.294525000      4.752846000     -1.541665000
H        0.005981000      4.320848000     -0.397084000
H        1.361507000      3.176192000     -0.711475000
C       -3.494954000      2.264618000     -1.010149000
H       -3.310718000      1.576273000     -0.190273000
H       -4.195715000      3.032268000     -0.704904000
H       -3.883622000      1.728138000     -1.872696000
C       -1.918854000      2.946929000     -4.578958000
H       -1.057498000      3.557318000     -4.830707000
H       -2.262954000      2.402815000     -5.449216000
H       -2.720285000      3.564636000     -4.181940000
48
structure of IM2:Cl
Ir       0.187029000     12.944577000      5.352109000
C        1.451518000     10.346071000      6.408242000
H        2.489901000     10.126857000      6.168847000
H        1.016124000      9.396715000      6.712260000
C        1.350592000     11.340366000      7.567497000
H        0.426809000     11.158152000      8.117826000
H        2.156459000     11.185187000      8.291033000
C        1.350477000     12.777305000      7.113949000
H        0.988413000     13.471567000      7.868957000
C        2.184312000     13.312072000      6.105534000
H        2.367726000     14.376209000      6.173779000
C        3.268071000     12.539839000      5.380402000
H        3.667887000     11.762547000      6.028833000
H        4.104681000     13.206966000      5.180424000
C        2.768022000     11.950770000      4.060475000
H        2.872364000     12.691180000      3.266924000
H        3.385207000     11.101997000      3.751420000
C        1.330698000     11.535817000      4.119732000
H        0.806661000     11.519448000      3.169948000
C        0.722090000     10.846311000      5.182012000
H       -0.209882000     10.346421000      4.939984000
C       -0.630613000     14.918851000      5.695859000
C        0.038280000     14.971232000      4.438674000
H       -1.704510000     14.780129000      5.746460000
H       -0.431911000     14.727006000      3.496867000
Cl      -1.784649000     12.519284000      4.146427000
C        1.152247000     15.896440000      4.535189000
C        1.181854000     16.474886000      5.744690000
C        0.064256000     15.932967000      6.596782000
H        1.922110000     17.164035000      6.121753000
P       -1.099131000     17.189548000      7.087828000
O       -0.258840000     18.293772000      7.779420000
O       -1.965101000     17.737374000      5.917823000
O       -2.130443000     16.691377000      8.130871000
C       -0.851283000     19.455525000      8.416336000
C       -1.454704000     18.319732000      4.694128000
C       -3.290396000     15.865986000      7.852393000
H       -0.022854000     20.084575000      8.715909000
H       -1.421958000     19.143565000      9.285290000
H       -1.487766000     19.984807000      7.712028000
H       -1.252820000     17.527132000      3.980981000
H       -0.551484000     18.893124000      4.888308000
H       -2.237211000     18.970393000      4.321965000
H       -3.741958000     16.155214000      6.908172000
H       -3.982688000     16.038982000      8.667084000
H       -2.990967000     14.822411000      7.832958000
H        0.442596000     15.529142000      7.543767000
H        1.866078000     16.074112000      3.744355000
32
structure of TS_1_IM8:Cl
Ir      -0.940521000      0.569494000     -1.180844000
C       -2.525915000      0.783086000     -2.550639000
C       -2.380461000      2.018217000     -1.853210000
C       -2.870897000     -0.244823000     -1.596799000
H       -2.380185000      0.631522000     -3.608220000
C       -2.579159000      1.741374000     -0.466272000
H       -2.094635000      2.964349000     -2.280408000
C       -2.919483000      0.357788000     -0.314560000
H       -2.472477000      2.451973000      0.338090000
H       -3.127746000     -0.139057000      0.618022000
H       -3.050471000     -1.282014000     -1.827582000
C        0.567198000     -1.221530000     -0.744581000
C       -0.350783000     -1.154992000      0.289374000
H        0.216367000     -1.780598000     -1.609038000
C        2.056553000     -1.055833000     -0.687496000
C       -0.138631000     -0.645424000      1.681681000
H       -1.242679000     -1.758797000      0.162956000
H        2.364025000     -0.066458000     -1.023158000
H        2.446995000     -1.732781000     -1.446623000
C        2.729029000     -1.377338000      0.656561000
C        0.587017000      0.694301000      1.835509000
H        0.375337000     -1.417193000      2.260643000
H       -1.120223000     -0.560862000      2.147886000
H        2.184638000     -2.174894000      1.167162000
H        3.698506000     -1.813429000      0.428247000
C        2.955031000     -0.201521000      1.559719000
H        0.324371000      1.353055000      0.988399000
H        0.156310000      1.202843000      2.697858000
C        2.067638000      0.680577000      2.010785000
H        3.986053000     -0.030901000      1.842952000
H        2.451664000      1.508984000      2.593024000
Cl       0.897222000      1.629130000     -2.015847000
32
structure of IM8:Cl
Ir       0.927332000     12.679854000      4.344556000
C        1.467787000     14.767487000      4.291456000
C        0.128033000     14.652374000      4.705854000
C        1.579965000     14.159528000      2.981558000
H        2.281180000     15.175313000      4.869127000
C       -0.600752000     13.969021000      3.657513000
H       -0.272978000     14.954920000      5.659374000
C        0.287038000     13.729322000      2.570486000
H       -1.645933000     13.706434000      3.690588000
H        0.040083000     13.247056000      1.639181000
H        2.489432000     14.068384000      2.409804000
C        1.502089000     10.698489000      3.217600000
C        0.195990000     10.530651000      3.641433000
H        1.607690000     11.122288000      2.221629000
C        2.750896000     10.059088000      3.737438000
C       -0.358677000      9.649430000      4.719068000
H       -0.555087000     10.899993000      2.949035000
H        2.733983000      9.947675000      4.813481000
H        3.597370000     10.707507000      3.510395000
C        2.980871000      8.706035000      3.053854000
C        0.550831000      8.541918000      5.246443000
H       -1.252778000      9.196121000      4.282523000
H       -0.739959000     10.253117000      5.545274000
H        3.084748000      8.859907000      1.976709000
H        3.958677000      8.333973000      3.370578000
C        1.949548000      7.651156000      3.282801000
H        1.397616000      8.968075000      5.777087000
H       -0.013845000      8.002048000      6.004619000
C        0.964741000      7.571964000      4.174764000
H        2.047565000      6.809029000      2.606892000
H        0.349380000      6.681574000      4.118490000
Cl       1.589847000     11.867082000      6.352229000
54
structure of IM6:Cl'
Ir       0.124160000     -0.585735000     -0.516432000
C        1.557611000     -3.007539000      1.008451000
H        2.185095000     -3.688882000      0.435316000
H        1.348768000     -3.514154000      1.950021000
C        2.298943000     -1.700877000      1.287674000
H        1.935992000     -1.281849000      2.228434000
H        3.367504000     -1.890179000      1.440123000
C        2.088709000     -0.654189000      0.225716000
H        2.424838000      0.321406000      0.555513000
C        2.158047000     -0.881113000     -1.204714000
H        2.573773000     -0.050124000     -1.764965000
C        2.452396000     -2.238282000     -1.820900000
H        3.116860000     -2.812473000     -1.172366000
H        3.007530000     -2.104306000     -2.748915000
C        1.169361000     -3.004250000     -2.121256000
H        0.757708000     -2.644288000     -3.064967000
H        1.358698000     -4.074428000     -2.262966000
C        0.095974000     -2.823399000     -1.087508000
H       -0.916569000     -2.919843000     -1.459381000
C        0.254985000     -2.800519000      0.279074000
H       -0.641323000     -2.901546000      0.872470000
P        0.248402000      1.603757000     -0.927324000
O       -0.870669000      2.609462000     -0.365305000
O        0.246800000      2.118633000     -2.446895000
O        1.540701000      2.267326000     -0.250551000
C       -2.149569000      2.687879000     -1.010518000
C        0.814219000      1.367380000     -3.520251000
C        1.722427000      3.683625000     -0.286043000
H       -2.863812000      3.002291000     -0.254757000
H       -2.106089000      3.423698000     -1.811173000
H       -2.442512000      1.723254000     -1.425892000
H        0.339720000      1.719934000     -4.430713000
H        1.888112000      1.548095000     -3.574356000
H        0.608618000      0.305128000     -3.398699000
H        1.066748000      4.166513000      0.436284000
H        2.758592000      3.875912000     -0.025302000
H        1.516389000      4.084149000     -1.277870000
Cl      -1.698281000     -0.598314000     -2.431340000
P       -1.159572000     -0.081165000      1.274939000
O       -1.418418000     -1.309721000      2.313196000
O       -2.597221000      0.694665000      1.286374000
O       -0.357772000      0.991632000      2.190001000
C       -1.940847000     -1.036415000      3.608626000
C       -3.667778000      0.076682000      0.566827000
C       -0.931748000      2.140456000      2.802064000
H       -2.168003000     -1.990222000      4.075474000
H       -1.206395000     -0.506796000      4.216029000
H       -2.851731000     -0.438690000      3.551146000
H       -3.332644000     -0.279983000     -0.409674000
H       -4.080819000     -0.755952000      1.138406000
H       -4.439301000      0.830563000      0.435131000
H       -1.738070000      1.881359000      3.487839000
H       -0.132080000      2.625024000      3.356960000
H       -1.316453000      2.826410000      2.048940000
32
structure of 1:I
Ir       1.140140000     12.506731000      4.360392000
C        1.440546000     10.848350000      7.037968000
H        2.373979000     10.307045000      7.181825000
H        0.719237000     10.379585000      7.703522000
C        1.603205000     12.316755000      7.404381000
H        0.640836000     12.730689000      7.706686000
H        2.257037000     12.443590000      8.271709000
C        2.139590000     13.135726000      6.268845000
H        1.964814000     14.202047000      6.354733000
C        3.152236000     12.761396000      5.381799000
H        3.628516000     13.576699000      4.855515000
C        3.959881000     11.487317000      5.461631000
H        4.141341000     11.262909000      6.512865000
H        4.936238000     11.686560000      5.027593000
C        3.338118000     10.278930000      4.746330000
H        3.808832000     10.148060000      3.776902000
H        3.538378000      9.361661000      5.306322000
C        1.856551000     10.392958000      4.548190000
H        1.453896000      9.873089000      3.687479000
C        0.982460000     10.670416000      5.608845000
H       -0.048876000     10.364243000      5.480928000
C       -0.303112000     14.181981000      4.806126000
C       -0.955486000     12.922985000      4.924390000
C        0.184722000     14.314690000      3.485478000
H       -0.156813000     14.887818000      5.606980000
C       -0.932482000     12.290813000      3.634639000
H       -1.431605000     12.538250000      5.810971000
C       -0.241914000     13.149920000      2.752447000
H        0.730339000     15.149885000      3.081179000
H       -1.371957000     11.340522000      3.381382000
H       -0.034592000     12.955706000      1.714014000
I        2.906241000     12.516702000      2.188105000
48
structure of TS_1_IM1:I
Ir       1.356742000     12.532996000      4.534831000
C        1.570448000     11.503929000      7.509587000
H        2.117161000     10.575635000      7.668649000
H        0.946321000     11.633482000      8.391266000
C        2.528603000     12.679753000      7.378570000
H        2.027633000     13.595165000      7.696408000
H        3.386836000     12.570836000      8.047934000
C        3.016879000     12.868692000      5.970915000
H        3.408596000     13.857485000      5.756542000
C        3.415714000     11.853830000      5.091857000
H        4.054437000     12.168652000      4.278118000
C        3.502873000     10.385556000      5.447081000
H        3.852110000     10.298692000      6.476446000
H        4.281404000      9.939622000      4.832918000
C        2.200893000      9.597875000      5.245876000
H        2.242792000      9.064848000      4.300392000
H        2.094266000      8.834112000      6.021255000
C        0.969689000     10.458270000      5.248436000
H        0.136342000     10.083752000      4.666857000
C        0.685526000     11.352041000      6.291365000
H       -0.354874000     11.618281000      6.431617000
C        1.401818000     14.498543000      3.541385000
C        0.901873000     14.645063000      4.875224000
C        0.337893000     13.922666000      2.732283000
H        2.279784000     14.982350000      3.147673000
C       -0.298167000     13.892764000      4.972572000
H        1.361065000     15.206684000      5.671462000
C       -0.540103000     13.287514000      3.700533000
H       -0.907146000     13.788153000      5.854711000
H       -1.396485000     12.681819000      3.455210000
H        0.545086000     13.468856000      1.777864000
P       -0.800801000     15.824339000      1.877857000
O       -1.688073000     16.268248000      3.114662000
O       -1.825568000     16.130015000      0.677083000
O        0.402416000     16.853304000      1.696590000
C       -2.766819000     17.221288000      3.073265000
H       -3.130162000     17.313872000      4.090362000
H       -2.420158000     18.189566000      2.720675000
H       -3.561004000     16.861921000      2.425942000
C       -1.439165000     15.880276000     -0.682617000
H       -1.263950000     14.818937000     -0.846814000
H       -2.265457000     16.206684000     -1.303517000
H       -0.544097000     16.442571000     -0.943532000
C        0.226202000     18.267459000      1.506954000
H        0.071504000     18.750493000      2.469272000
H        1.137484000     18.644441000      1.055983000
H       -0.616997000     18.473357000      0.849686000
I        2.091950000     11.158472000      2.174004000
48
structure of IM1:I
Ir       1.516771000     12.829181000      4.537496000
C        0.762044000     10.395535000      6.401270000
H        1.562749000      9.694537000      6.632512000
H       -0.163799000      9.858578000      6.598326000
C        0.845636000     11.625034000      7.295270000
H       -0.149494000     12.057826000      7.410376000
H        1.166805000     11.361459000      8.307548000
C        1.759318000     12.679183000      6.735501000
H        1.600683000     13.674706000      7.137761000
C        3.009482000     12.453816000      6.141071000
H        3.674580000     13.306682000      6.122381000
C        3.691424000     11.105004000      6.044727000
H        3.464760000     10.532252000      6.944418000
H        4.766082000     11.270602000      6.065471000
C        3.335039000     10.307745000      4.784175000
H        4.105918000     10.458540000      4.032687000
H        3.325125000      9.235232000      4.998421000
C        2.014048000     10.699868000      4.182065000
H        1.923265000     10.530868000      3.115717000
C        0.827830000     10.754599000      4.931564000
H       -0.097665000     10.636348000      4.380917000
C        1.017893000     14.955829000      4.415155000
C       -0.080661000     14.223674000      4.978407000
C        0.882555000     14.902531000      2.905701000
H        1.533859000     15.752517000      4.929069000
C       -0.519958000     13.303828000      3.985957000
H       -0.474353000     14.312522000      5.977770000
C        0.309794000     13.497722000      2.834223000
H       -1.302836000     12.571809000      4.102810000
H        0.190690000     12.957989000      1.906970000
H        1.849476000     14.979899000      2.397454000
P       -0.138257000     16.192572000      2.194136000
O        0.564546000     17.548548000      2.461744000
O       -1.573816000     16.386394000      2.793635000
O       -0.245159000     15.833516000      0.679341000
C       -0.070263000     18.841271000      2.596694000
H        0.730330000     19.543436000      2.793014000
H       -0.582518000     19.112393000      1.677946000
H       -0.769737000     18.823688000      3.426148000
C       -2.677297000     15.484208000      2.564140000
H       -2.833082000     14.891906000      3.460024000
H       -3.551942000     16.095271000      2.368709000
H       -2.483753000     14.831676000      1.715428000
C       -0.852113000     16.686683000     -0.315363000
H       -0.182857000     17.511872000     -0.542733000
H       -0.991913000     16.075724000     -1.198694000
H       -1.814169000     17.060647000      0.029804000
I        3.858259000     13.307389000      3.034510000
48
structure of TS_IM1_IM2:I
Ir       1.064919000     -0.595165000      0.961103000
C        0.239916000     -3.344323000      2.193864000
H        1.015216000     -4.085814000      2.383666000
H       -0.689687000     -3.905593000      2.127965000
C        0.156258000     -2.320996000      3.319978000
H       -0.879902000     -2.009603000      3.452973000
H        0.462730000     -2.741007000      4.282324000
C        0.979838000     -1.103619000      3.001762000
H        0.689464000     -0.210189000      3.550093000
C        2.348689000     -1.161309000      2.562205000
H        2.948595000     -0.292299000      2.802530000
C        3.135023000     -2.449820000      2.420123000
H        2.741529000     -3.208343000      3.096087000
H        4.162763000     -2.281445000      2.732623000
C        3.092941000     -2.906437000      0.970545000
H        3.921726000     -2.460513000      0.422874000
H        3.205140000     -3.989491000      0.862545000
C        1.814327000     -2.463138000      0.318302000
H        1.863993000     -2.402012000     -0.766165000
C        0.503646000     -2.655161000      0.869447000
H       -0.282249000     -2.771453000      0.133100000
C       -0.287837000      0.894617000      0.038790000
C       -1.101008000     -0.082212000      0.673903000
C       -0.474978000      0.758753000     -1.464468000
H       -0.046097000      1.850998000      0.481986000
C       -1.758309000     -0.856629000     -0.379857000
H       -1.527955000      0.023051000      1.662044000
C       -1.424833000     -0.404004000     -1.595459000
H       -2.408895000     -1.698540000     -0.193438000
H       -1.711306000     -0.819407000     -2.548200000
I        3.055444000      0.946460000     -0.141596000
H        0.467457000      0.595933000     -2.003426000
P       -1.108723000      2.266061000     -2.177168000
O       -0.043269000      3.375198000     -2.335253000
O       -2.243015000      2.927037000     -1.334914000
O       -1.575496000      1.892498000     -3.607889000
C        0.589128000      4.099918000     -1.246455000
H        1.070668000      4.955547000     -1.703271000
H       -0.162806000      4.430720000     -0.535287000
H        1.331448000      3.457294000     -0.775262000
C       -3.462135000      2.252126000     -0.945364000
H       -3.272061000      1.647094000     -0.064111000
H       -4.179039000      3.032290000     -0.718449000
H       -3.832836000      1.628929000     -1.755847000
C       -2.015883000      2.878674000     -4.576515000
H       -1.178470000      3.506682000     -4.863335000
H       -2.375406000      2.317154000     -5.429338000
H       -2.818661000      3.481488000     -4.159762000
48
structure of IM2:I
Ir       0.148042000     12.941225000      5.346217000
C        1.456761000     10.353368000      6.406675000
H        2.504142000     10.158163000      6.186176000
H        1.036441000      9.392493000      6.695180000
C        1.310676000     11.334303000      7.570746000
H        0.376084000     11.133761000      8.095787000
H        2.100566000     11.187193000      8.313697000
C        1.302534000     12.772891000      7.129288000
H        0.907937000     13.457117000      7.877049000
C        2.148873000     13.328760000      6.145553000
H        2.311405000     14.394370000      6.225864000
C        3.251019000     12.585030000      5.422962000
H        3.655222000     11.802198000      6.061798000
H        4.079313000     13.268401000      5.244020000
C        2.773409000     12.014011000      4.087869000
H        2.867991000     12.774682000      3.312203000
H        3.410686000     11.185600000      3.764046000
C        1.345223000     11.565362000      4.124996000
H        0.849240000     11.524903000      3.160816000
C        0.738204000     10.846832000      5.170788000
H       -0.158380000     10.300694000      4.899924000
C       -0.630344000     14.935273000      5.673663000
C        0.052729000     14.962132000      4.419429000
H       -1.710505000     14.855774000      5.707724000
H       -0.419742000     14.747407000      3.471438000
I       -2.166968000     12.373649000      4.112632000
C        1.178121000     15.874126000      4.514841000
C        1.204244000     16.471070000      5.715461000
C        0.082680000     15.943329000      6.571458000
H        1.950279000     17.157051000      6.087354000
P       -1.075130000     17.195573000      7.083115000
O       -0.232932000     18.298496000      7.774101000
O       -1.955359000     17.749939000      5.926378000
O       -2.093835000     16.685837000      8.133352000
C       -0.823122000     19.457145000      8.418583000
C       -1.453447000     18.301381000      4.685086000
C       -3.226935000     15.820519000      7.863225000
H        0.005852000     20.089794000      8.708948000
H       -1.382178000     19.141866000      9.293868000
H       -1.470264000     19.983881000      7.722171000
H       -1.254006000     17.491258000      3.990886000
H       -0.550625000     18.881879000      4.859090000
H       -2.239687000     18.940465000      4.301152000
H       -3.705034000     16.104525000      6.930287000
H       -3.910939000     15.958478000      8.691416000
H       -2.890644000     14.788294000      7.824351000
H        0.464952000     15.532124000      7.514321000
H        1.898746000     16.035356000      3.726518000
32
structure of TS_1_IM8:I
Ir      -0.929823000      0.480360000     -1.263373000
C       -2.581700000      0.925984000     -2.530133000
C       -2.346367000      2.041676000     -1.686349000
C       -2.917515000     -0.207912000     -1.700174000
H       -2.494382000      0.912096000     -3.604127000
C       -2.505142000      1.592961000     -0.330409000
H       -2.051723000      3.029169000     -1.998220000
C       -2.915902000      0.227571000     -0.349921000
H       -2.354322000      2.192936000      0.552779000
H       -3.118698000     -0.380356000      0.515490000
H       -3.148933000     -1.199335000     -2.053444000
C        0.592408000     -1.251593000     -0.734466000
C       -0.341660000     -1.136786000      0.285372000
H        0.249442000     -1.860690000     -1.567522000
C        2.090518000     -1.145789000     -0.650346000
C       -0.161423000     -0.586587000      1.669770000
H       -1.218499000     -1.764905000      0.174475000
H        2.464955000     -0.207676000     -1.056846000
H        2.463560000     -1.905247000     -1.337477000
C        2.710860000     -1.380489000      0.734267000
C        0.562638000      0.750591000      1.832985000
H        0.323313000     -1.349892000      2.283877000
H       -1.157695000     -0.482967000      2.101518000
H        2.125510000     -2.118028000      1.286194000
H        3.674094000     -1.858802000      0.573927000
C        2.939218000     -0.134238000      1.537333000
H        0.261562000      1.428701000      1.018343000
H        0.161089000      1.225707000      2.728965000
C        2.048947000      0.760699000      1.953020000
H        3.975694000      0.081895000      1.764512000
H        2.437263000      1.634653000      2.462047000
I        1.032403000      1.614546000     -2.538476000
32
structure of IM8:I
Ir       0.975630000     12.703041000      4.361869000
C        1.403254000     14.818837000      4.259238000
C        0.065821000     14.642080000      4.669071000
C        1.553797000     14.197886000      2.962637000
H        2.187438000     15.287873000      4.830139000
C       -0.624165000     13.911693000      3.630740000
H       -0.356612000     14.949392000      5.611573000
C        0.284142000     13.695150000      2.556396000
H       -1.658117000     13.608482000      3.658581000
H        0.068199000     13.184861000      1.632095000
H        2.466678000     14.150817000      2.391475000
C        1.557741000     10.713607000      3.264038000
C        0.241426000     10.566480000      3.670881000
H        1.681113000     11.143022000      2.272466000
C        2.782967000     10.010898000      3.761011000
C       -0.346634000      9.668406000      4.720111000
H       -0.493920000     10.945746000      2.968003000
H        2.763330000      9.859276000      4.832504000
H        3.651713000     10.637263000      3.559145000
C        2.964052000      8.675785000      3.033033000
C        0.531168000      8.527613000      5.229732000
H       -1.242783000      9.241829000      4.261729000
H       -0.729300000     10.257840000      5.555596000
H        3.056181000      8.859623000      1.959245000
H        3.935158000      8.264440000      3.320819000
C        1.908350000      7.642226000      3.246215000
H        1.387006000      8.919031000      5.774504000
H       -0.051298000      7.986835000      5.973843000
C        0.925074000      7.568687000      4.140477000
H        1.983228000      6.810607000      2.554505000
H        0.289808000      6.693411000      4.069874000
I        1.862239000     12.024078000      6.690297000
54
structure of IM6:I'
Ir       0.082088000     -0.612068000     -0.576816000
C        1.504841000     -2.975851000      1.045007000
H        2.161747000     -3.668860000      0.520420000
H        1.260857000     -3.455608000      1.992218000
C        2.222061000     -1.655442000      1.314699000
H        1.822660000     -1.214564000      2.230553000
H        3.287078000     -1.826861000      1.508749000
C        2.040575000     -0.638597000      0.220637000
H        2.340123000      0.350776000      0.540475000
C        2.151521000     -0.894155000     -1.197341000
H        2.561043000     -0.066041000     -1.765762000
C        2.498826000     -2.258812000     -1.765994000
H        3.148536000     -2.797384000     -1.073310000
H        3.090000000     -2.136030000     -2.672875000
C        1.250291000     -3.066714000     -2.095370000
H        0.872224000     -2.752525000     -3.069321000
H        1.473989000     -4.135733000     -2.188460000
C        0.129594000     -2.883220000     -1.115354000
H       -0.860378000     -3.050360000     -1.518955000
C        0.230276000     -2.807863000      0.255750000
H       -0.687544000     -2.927804000      0.811432000
P        0.194172000      1.580197000     -0.984822000
O       -0.895706000      2.589467000     -0.375128000
O        0.175547000      2.141554000     -2.491262000
O        1.512457000      2.220972000     -0.328907000
C       -2.188460000      2.736278000     -0.971122000
C        0.910974000      1.500724000     -3.531077000
C        1.713594000      3.633902000     -0.356268000
H       -2.842017000      3.140792000     -0.203253000
H       -2.129839000      3.423234000     -1.813163000
H       -2.575565000      1.779213000     -1.320810000
H        0.494563000      1.848104000     -4.471061000
H        1.964315000      1.779110000     -3.469862000
H        0.803038000      0.417082000     -3.471488000
H        1.069853000      4.121864000      0.373504000
H        2.754117000      3.809827000     -0.100885000
H        1.506385000      4.044155000     -1.344097000
I       -1.933100000     -0.726218000     -2.811593000
P       -1.183786000     -0.098401000      1.227497000
O       -1.436901000     -1.330972000      2.262340000
O       -2.601415000      0.711536000      1.302925000
O       -0.330521000      0.952890000      2.122697000
C       -1.884081000     -1.060461000      3.586115000
C       -3.738244000      0.112138000      0.681591000
C       -0.865778000      2.086356000      2.795121000
H       -2.136173000     -2.011979000      4.044989000
H       -1.096076000     -0.580638000      4.167414000
H       -2.765827000     -0.417937000      3.585449000
H       -3.492450000     -0.270821000     -0.311304000
H       -4.127815000     -0.701346000      1.295464000
H       -4.497729000      0.884217000      0.592788000
H       -1.641055000      1.813216000      3.510521000
H       -0.036757000      2.548656000      3.325457000
H       -1.280124000      2.797005000      2.081845000
20
structure of bipy
C       -4.453921000     -0.479214000     -0.084857000
C       -3.356990000     -0.289554000      0.755667000
C       -2.685736000      0.917327000      0.713534000
C       -3.122810000      1.899676000     -0.160950000
C       -4.222886000      1.620707000     -0.958380000
N       -4.878817000      0.467808000     -0.930698000
H       -1.831810000      1.090724000      1.354635000
H       -3.060494000     -1.089779000      1.417082000
H       -2.627266000      2.857723000     -0.226274000
H       -4.595573000      2.363930000     -1.655644000
C       -5.203405000     -1.753730000     -0.075559000
C       -6.300331000     -1.943393000     -0.916089000
N       -4.778515000     -2.700748000      0.770288000
C       -6.971585000     -3.150274000     -0.873956000
H       -6.596823000     -1.143170000     -1.577509000
C       -5.434445000     -3.853647000      0.797971000
C       -6.534516000     -4.132619000      0.000535000
H       -7.825506000     -3.323673000     -1.515062000
H       -5.061762000     -4.596867000      1.495239000
H       -7.030061000     -5.090666000      0.065859000
52
structure of TS_1_IM1:bipy
Ir       1.652128000     12.771455000      4.688258000
C        0.815496000     10.446683000      6.663162000
H        1.596845000      9.738034000      6.933016000
H       -0.125592000      9.942920000      6.873929000
C        0.921312000     11.713102000      7.501673000
H       -0.062351000     12.175836000      7.589929000
H        1.229017000     11.487030000      8.526696000
C        1.869281000     12.714948000      6.907619000
H        1.724113000     13.735881000      7.245235000
C        3.115276000     12.428674000      6.340388000
H        3.797890000     13.263761000      6.260986000
C        3.760604000     11.061601000      6.301698000
H        3.514090000     10.533377000      7.222912000
H        4.838472000     11.201282000      6.320869000
C        3.394211000     10.216322000      5.073089000
H        4.173488000     10.313772000      4.323421000
H        3.355600000      9.156613000      5.340114000
C        2.087710000     10.603494000      4.442726000
H        2.002616000     10.399290000      3.382450000
C        0.902760000     10.734152000      5.179743000
H       -0.024087000     10.629859000      4.629744000
C        1.135266000     14.899126000      4.564252000
C        0.017897000     14.138846000      5.060658000
C        1.237165000     14.681300000      3.133929000
H        1.649100000     15.673456000      5.110232000
C       -0.371596000     13.237907000      4.030503000
H       -0.449248000     14.235034000      6.026832000
C        0.517337000     13.426367000      2.931129000
H       -1.168679000     12.515986000      4.092554000
H        0.478609000     12.885584000      1.999263000
Br       3.904478000     12.971555000      3.368084000
H        2.149720000     14.873455000      2.597677000
N        0.225808000     16.049512000      2.184596000
C       -0.014618000     16.011236000      0.860012000
C       -0.372610000     16.957138000      2.950949000
C       -0.908301000     16.920508000      0.298687000
C       -1.252501000     17.894043000      2.447924000
H       -0.132806000     16.917510000      4.006124000
C       -1.529179000     17.866593000      1.091214000
H       -1.080169000     16.895559000     -0.767251000
H       -1.704641000     18.619812000      3.106183000
H       -2.211573000     18.581007000      0.653351000
C        0.691634000     15.027378000      0.013858000
C        0.054865000     14.445688000     -1.080267000
N        1.957608000     14.751511000      0.341529000
C        0.763291000     13.543985000     -1.856592000
H       -0.976831000     14.676107000     -1.306498000
C        2.626694000     13.888142000     -0.413236000
C        2.075767000     13.259548000     -1.522301000
H        0.294017000     13.070277000     -2.707229000
H        3.649026000     13.690708000     -0.113958000
H        2.663662000     12.564315000     -2.103183000
52
structure of IM1:bipy
Ir       1.610022000     12.832905000      4.654930000
C        0.781505000     10.454936000      6.568785000
H        1.564353000      9.742767000      6.824602000
H       -0.157843000      9.942315000      6.766682000
C        0.879635000     11.701839000      7.437783000
H       -0.107409000     12.156726000      7.532868000
H        1.184221000     11.452151000      8.458518000
C        1.821807000     12.725073000      6.869083000
H        1.672959000     13.734782000      7.238040000
C        3.069656000     12.459561000      6.293815000
H        3.749301000     13.299274000      6.238354000
C        3.721733000     11.095959000      6.224208000
H        3.464980000     10.536861000      7.124047000
H        4.799113000     11.237378000      6.263602000
C        3.373313000     10.293859000      4.963401000
H        4.146436000     10.448028000      4.215820000
H        3.366834000      9.222544000      5.182959000
C        2.056134000     10.679551000      4.351833000
H        1.969567000     10.498419000      3.287138000
C        0.869536000     10.777475000      5.091994000
H       -0.055674000     10.674517000      4.538317000
C        1.143731000     14.949672000      4.524478000
C        0.010075000     14.220961000      5.033488000
C        1.130159000     14.866508000      3.033396000
H        1.667707000     15.713353000      5.079225000
C       -0.395270000     13.323157000      4.005787000
H       -0.443914000     14.315649000      6.006492000
C        0.503059000     13.505828000      2.909722000
H       -1.197680000     12.607018000      4.072210000
H        0.448682000     12.950878000      1.985410000
Br       3.840665000     13.134698000      3.305944000
H        2.105932000     14.947719000      2.572430000
N        0.263830000     15.969657000      2.309687000
C        0.046789000     15.916528000      0.967844000
C       -0.330173000     16.911806000      3.059296000
C       -0.835100000     16.825291000      0.398094000
C       -1.185753000     17.843941000      2.522189000
H       -0.097672000     16.880977000      4.112165000
C       -1.456413000     17.791483000      1.165136000
H       -0.993627000     16.778250000     -0.668814000
H       -1.630315000     18.587706000      3.164627000
H       -2.129906000     18.501963000      0.707978000
C        0.751005000     14.933661000      0.118952000
C        0.059258000     14.246834000     -0.874954000
N        2.059355000     14.784779000      0.334696000
C        0.763394000     13.348752000     -1.660775000
H       -1.003088000     14.393105000     -1.014325000
C        2.722922000     13.927734000     -0.430227000
C        2.118760000     13.183324000     -1.436525000
H        0.257754000     12.787205000     -2.433388000
H        3.781731000     13.830498000     -0.224339000
H        2.701996000     12.491428000     -2.025994000
52
structure of TS_IM1_IM2:bipy
Ir       0.990821000     -0.660512000      1.437592000
C       -0.307047000     -2.618753000      3.478770000
H        0.178803000     -3.568884000      3.699678000
H       -1.353780000     -2.758756000      3.741604000
C        0.290393000     -1.479622000      4.297926000
H       -0.495699000     -0.771241000      4.560877000
H        0.701812000     -1.828784000      5.249045000
C        1.343679000     -0.742737000      3.515104000
H        1.531501000      0.270248000      3.861966000
C        2.426721000     -1.397588000      2.836857000
H        3.314794000     -0.798440000      2.676120000
C        2.668593000     -2.891801000      2.897585000
H        2.233209000     -3.306917000      3.806039000
H        3.736670000     -3.083570000      2.965998000
C        2.090415000     -3.533575000      1.649209000
H        2.835281000     -3.522184000      0.855240000
H        1.813196000     -4.582003000      1.794653000
C        0.899832000     -2.751258000      1.172263000
H        0.666144000     -2.899071000      0.121271000
C       -0.199895000     -2.324077000      1.994575000
H       -1.150003000     -2.259837000      1.476601000
C       -0.065193000      1.056714000      0.517254000
C       -0.741571000      0.661230000      1.710641000
C       -0.970141000      0.752053000     -0.655433000
H        0.628818000      1.881750000      0.438898000
C       -2.010458000      0.044010000      1.303198000
H       -0.635850000      1.148269000      2.671294000
C       -2.152480000      0.071575000     -0.026885000
H       -2.705887000     -0.409894000      1.995201000
H       -2.956618000     -0.359954000     -0.602609000
Br       2.815702000     -0.413943000     -0.309678000
H       -0.499072000      0.180569000     -1.446878000
N       -1.433241000      2.054978000     -1.325006000
C       -1.213044000      2.355035000     -2.630743000
C       -2.159503000      2.878572000     -0.540706000
C       -1.820596000      3.491321000     -3.158953000
C       -2.734060000      4.023940000     -1.023485000
H       -2.266376000      2.552338000      0.483020000
C       -2.581224000      4.326412000     -2.370094000
H       -1.638454000      3.723160000     -4.197253000
H       -3.299855000      4.655381000     -0.356901000
H       -3.032552000      5.213312000     -2.791024000
C       -0.291631000      1.563758000     -3.464612000
C       -0.599070000      1.282603000     -4.792358000
N        0.866955000      1.229363000     -2.890298000
C        0.348402000      0.617627000     -5.553666000
H       -1.556436000      1.558393000     -5.212565000
C        1.769248000      0.603779000     -3.635541000
C        1.556427000      0.278993000     -4.970322000
H        0.143075000      0.370385000     -6.585418000
H        2.695831000      0.349887000     -3.134826000
H        2.323418000     -0.232255000     -5.533225000
52
structure of IM2:bipy
Ir       0.354569000     13.033477000      5.961423000
C        2.484066000     11.069040000      7.024046000
H        3.323950000     10.799587000      6.386906000
H        2.443133000     10.299428000      7.791833000
C        2.711611000     12.429882000      7.685775000
H        2.199408000     12.449594000      8.649259000
H        3.770558000     12.584938000      7.914931000
C        2.201831000     13.580571000      6.857800000
H        2.078098000     14.502201000      7.422579000
C        2.363922000     13.706488000      5.460261000
H        2.334518000     14.718688000      5.081367000
C        3.138494000     12.740602000      4.587955000
H        3.938858000     12.278192000      5.162748000
H        3.636611000     13.299321000      3.797471000
C        2.230382000     11.682996000      3.960735000
H        1.806977000     12.069451000      3.033249000
H        2.801448000     10.794871000      3.673843000
C        1.097819000     11.287705000      4.856403000
H        0.225133000     10.884714000      4.353684000
C        1.193011000     11.041658000      6.237087000
H        0.389222000     10.449621000      6.660961000
C       -0.596092000     14.983399000      5.985231000
C       -0.597519000     14.551205000      4.632946000
H       -1.449908000     14.895676000      6.642112000
H       -1.387695000     13.974937000      4.174739000
Br      -1.924092000     12.058969000      6.170798000
C        0.247164000     15.452879000      3.859118000
C        0.699792000     16.450230000      4.631086000
C        0.246949000     16.241611000      6.046851000
H        1.382769000     17.235156000      4.340102000
H        1.099995000     16.172324000      6.720975000
H        0.487909000     15.314313000      2.815084000
N       -0.556580000     17.411772000      6.571772000
C       -0.450759000     17.841059000      7.858053000
C       -1.377863000     18.035664000      5.701704000
C       -1.127235000     18.995749000      8.229306000
C        0.290097000     17.055382000      8.863536000
C       -2.093458000     19.150271000      6.055451000
H       -1.403765000     17.606384000      4.711140000
C       -1.945201000     19.659147000      7.337329000
H       -1.030654000     19.332502000      9.250442000
C        1.130643000     17.677321000      9.781098000
N        0.020614000     15.745949000      8.883681000
H       -2.741576000     19.614198000      5.328771000
H       -2.477870000     20.548102000      7.642897000
C        1.724672000     16.894465000     10.758066000
H        1.327796000     18.738868000      9.722645000
C        0.579498000     15.014880000      9.839870000
C        1.440156000     15.540449000     10.795799000
H        2.394736000     17.338870000     11.479977000
H        0.321645000     13.961777000      9.840932000
H        1.872589000     14.900313000     11.550639000
