50
1 - gas phase
O       -1.026585000      3.387864000      2.183761000
N       -0.577847000      1.926912000      0.528976000
N        0.000000000      0.000000000      2.118763000
C       -0.338691000      1.121441000      2.769666000
C       -0.351769000      1.163706000      4.161932000
H       -0.627040000      2.073798000      4.682815000
C        0.000000000      0.000000000      4.851906000
H        0.000000000      0.000000000      5.937158000
C       -0.655688000      2.178171000      1.800573000
C       -1.153890000      4.173766000      0.957451000
H       -2.130627000      4.657368000      0.978521000
H       -0.362645000      4.926747000      0.971088000
C       -0.984474000      3.149698000     -0.198750000
H       -1.949469000      2.934182000     -0.671616000
O        1.026585000     -3.387864000      2.183761000
N        0.577847000     -1.926912000      0.528976000
C        0.338691000     -1.121441000      2.769666000
C        0.351769000     -1.163706000      4.161932000
H        0.627040000     -2.073798000      4.682815000
C        0.655688000     -2.178171000      1.800573000
C        1.153890000     -4.173766000      0.957451000
H        2.130627000     -4.657368000      0.978521000
H        0.362645000     -4.926747000      0.971088000
C        0.984474000     -3.149698000     -0.198750000
H        1.949469000     -2.934182000     -0.671616000
C        0.000000000      3.570151000     -1.262984000
C        1.361628000      3.706533000     -0.966581000
H        1.729722000      3.477850000      0.031028000
C        2.254605000      4.122579000     -1.950040000
H        3.309946000      4.222156000     -1.713969000
C        1.794671000      4.411945000     -3.235500000
H        2.491898000      4.739356000     -4.000892000
C        0.440707000      4.279148000     -3.535691000
H        0.078249000      4.501634000     -4.534714000
C       -0.453124000      3.856080000     -2.552919000
H       -1.508682000      3.749477000     -2.792371000
C        0.000000000     -3.570151000     -1.262984000
C       -1.361628000     -3.706533000     -0.966581000
H       -1.729722000     -3.477850000      0.031028000
C       -2.254605000     -4.122579000     -1.950040000
H       -3.309946000     -4.222156000     -1.713969000
C       -1.794671000     -4.411945000     -3.235500000
H       -2.491898000     -4.739356000     -4.000892000
C       -0.440707000     -4.279148000     -3.535691000
H       -0.078249000     -4.501634000     -4.534714000
C        0.453124000     -3.856080000     -2.552919000
H        1.508682000     -3.749477000     -2.792371000
Rh       0.000000000      0.000000000      0.090503000
C        0.000000000      0.000000000     -1.775257000
O        0.000000000      0.000000000     -2.924072000
50
1 - SMD, methanol
O       -0.034928000      3.539776000      2.070371000
N       -0.033690000      2.012193000      0.422853000
N        0.000000000      0.000000000      2.017935000
C       -0.018375000      1.170984000      2.665493000
C       -0.020305000      1.215918000      4.056007000
H       -0.036395000      2.165288000      4.579231000
C        0.000000000      0.000000000      4.744312000
H        0.000000000      0.000000000      5.829617000
C       -0.031730000      2.274481000      1.694631000
C       -0.070333000      4.332291000      0.839831000
H       -1.005817000      4.893120000      0.847024000
H        0.779600000      5.015090000      0.870404000
C        0.000000000      3.294519000     -0.311469000
H       -0.897058000      3.351752000     -0.933853000
O        0.034928000     -3.539776000      2.070371000
N        0.033690000     -2.012193000      0.422853000
C        0.018375000     -1.170984000      2.665493000
C        0.020305000     -1.215918000      4.056007000
H        0.036395000     -2.165288000      4.579231000
C        0.031730000     -2.274481000      1.694631000
C        0.070333000     -4.332291000      0.839831000
H        1.005817000     -4.893120000      0.847024000
H       -0.779600000     -5.015090000      0.870404000
C        0.000000000     -3.294519000     -0.311469000
H        0.897058000     -3.351752000     -0.933853000
C        1.222700000      3.393087000     -1.197007000
C        2.511405000      3.315146000     -0.652500000
H        2.641428000      3.188375000      0.420514000
C        3.630066000      3.401547000     -1.478391000
H        4.625772000      3.340245000     -1.046905000
C        3.472994000      3.568956000     -2.856330000
H        4.346549000      3.637719000     -3.499338000
C        2.193163000      3.649392000     -3.403613000
H        2.064070000      3.782001000     -4.474610000
C        1.072562000      3.558992000     -2.576408000
H        0.074393000      3.621358000     -3.003746000
C       -1.222700000     -3.393087000     -1.197007000
C       -2.511405000     -3.315146000     -0.652500000
H       -2.641428000     -3.188375000      0.420514000
C       -3.630066000     -3.401547000     -1.478391000
H       -4.625772000     -3.340245000     -1.046905000
C       -3.472994000     -3.568956000     -2.856330000
H       -4.346549000     -3.637719000     -3.499338000
C       -2.193163000     -3.649392000     -3.403613000
H       -2.064070000     -3.782001000     -4.474610000
C       -1.072562000     -3.558992000     -2.576408000
H       -0.074393000     -3.621358000     -3.003746000
Rh       0.000000000      0.000000000     -0.022787000
C        0.000000000      0.000000000     -1.861130000
O        0.000000000      0.000000000     -3.019386000
50
1 - PCM, methanol
O       -1.096784000      3.362994000      2.153918000
N       -0.615127000      1.917662000      0.499602000
N        0.000000000      0.000000000      2.092410000
C       -0.364450000      1.112097000      2.741429000
C       -0.378849000      1.155102000      4.132449000
H       -0.674322000      2.056811000      4.655448000
C        0.000000000      0.000000000      4.821775000
H        0.000000000      0.000000000      5.906280000
C       -0.703091000      2.163497000      1.771997000
C       -1.263407000      4.144964000      0.929940000
H       -2.269980000      4.561095000      0.942176000
H       -0.523049000      4.946412000      0.956884000
C       -1.024690000      3.136797000     -0.228125000
H       -1.963723000      2.912132000     -0.743957000
O        1.096784000     -3.362994000      2.153918000
N        0.615127000     -1.917662000      0.499602000
C        0.364450000     -1.112097000      2.741429000
C        0.378849000     -1.155102000      4.132449000
H        0.674322000     -2.056811000      4.655448000
C        0.703091000     -2.163497000      1.771997000
C        1.263407000     -4.144964000      0.929940000
H        2.269980000     -4.561095000      0.942176000
H        0.523049000     -4.946412000      0.956884000
C        1.024690000     -3.136797000     -0.228125000
H        1.963723000     -2.912132000     -0.743957000
C        0.000000000      3.585798000     -1.244233000
C        1.342401000      3.755744000     -0.882823000
H        1.664075000      3.545877000      0.134368000
C        2.274140000      4.188080000     -1.823790000
H        3.313699000      4.313540000     -1.534807000
C        1.872913000      4.460705000     -3.133182000
H        2.600054000      4.799469000     -3.865571000
C        0.537314000      4.296839000     -3.497591000
H        0.218660000      4.507276000     -4.514417000
C       -0.394647000      3.857929000     -2.556609000
H       -1.435019000      3.727522000     -2.844186000
C        0.000000000     -3.585798000     -1.244233000
C       -1.342401000     -3.755744000     -0.882823000
H       -1.664075000     -3.545877000      0.134368000
C       -2.274140000     -4.188080000     -1.823790000
H       -3.313699000     -4.313540000     -1.534807000
C       -1.872913000     -4.460705000     -3.133182000
H       -2.600054000     -4.799469000     -3.865571000
C       -0.537314000     -4.296839000     -3.497591000
H       -0.218660000     -4.507276000     -4.514417000
C        0.394647000     -3.857929000     -2.556609000
H        1.435019000     -3.727522000     -2.844186000
Rh       0.000000000      0.000000000      0.055527000
C        0.000000000      0.000000000     -1.791805000
O        0.000000000      0.000000000     -2.946773000
50
1 - SMD, dichloromethane
O       -1.130568000      3.352498000      2.133818000
N       -0.632156000      1.914002000      0.479780000
N        0.000000000      0.000000000      2.073971000
C       -0.371489000      1.110372000      2.722283000
C       -0.384201000      1.153791000      4.113580000
H       -0.682892000      2.053790000      4.639293000
C        0.000000000      0.000000000      4.802075000
H        0.000000000      0.000000000      5.887328000
C       -0.721679000      2.157813000      1.752045000
C       -1.339263000      4.124001000      0.907500000
H       -2.369693000      4.479821000      0.918924000
H       -0.648782000      4.968571000      0.936919000
C       -1.047607000      3.130079000     -0.249664000
H       -1.966519000      2.892779000     -0.794485000
O        1.130568000     -3.352498000      2.133818000
N        0.632156000     -1.914002000      0.479780000
C        0.371489000     -1.110372000      2.722283000
C        0.384201000     -1.153791000      4.113580000
H        0.682892000     -2.053790000      4.639293000
C        0.721679000     -2.157813000      1.752045000
C        1.339263000     -4.124001000      0.907500000
H        2.369693000     -4.479821000      0.918924000
H        0.648782000     -4.968571000      0.936919000
C        1.047607000     -3.130079000     -0.249664000
H        1.966519000     -2.892779000     -0.794485000
C        0.000000000      3.599703000     -1.233337000
C        1.322603000      3.812988000     -0.824553000
H        1.608312000      3.627067000      0.208668000
C        2.276263000      4.261349000     -1.735788000
H        3.300479000      4.422203000     -1.410093000
C        1.916881000      4.505516000     -3.063139000
H        2.660852000      4.857740000     -3.772511000
C        0.601430000      4.296765000     -3.475166000
H        0.315670000      4.484228000     -4.506632000
C       -0.352425000      3.842272000     -2.563620000
H       -1.377633000      3.676281000     -2.886669000
C        0.000000000     -3.599703000     -1.233337000
C       -1.322603000     -3.812988000     -0.824553000
H       -1.608312000     -3.627067000      0.208668000
C       -2.276263000     -4.261349000     -1.735788000
H       -3.300479000     -4.422203000     -1.410093000
C       -1.916881000     -4.505516000     -3.063139000
H       -2.660852000     -4.857740000     -3.772511000
C       -0.601430000     -4.296765000     -3.475166000
H       -0.315670000     -4.484228000     -4.506632000
C        0.352425000     -3.842272000     -2.563620000
H        1.377633000     -3.676281000     -2.886669000
Rh       0.000000000      0.000000000      0.036103000
C        0.000000000      0.000000000     -1.808810000
O        0.000000000      0.000000000     -2.964482000
50
1 - PCM, dichloromethane
O       -1.090105000      3.365506000      2.158130000
N       -0.610853000      1.918845000      0.503248000
N        0.000000000      0.000000000      2.095466000
C       -0.362362000      1.112899000      2.744811000
C       -0.376933000      1.155736000      4.136017000
H       -0.670948000      2.058124000      4.658815000
C        0.000000000      0.000000000      4.825414000
H        0.000000000      0.000000000      5.910022000
C       -0.698454000      2.164820000      1.775484000
C       -1.248523000      4.149016000      0.934163000
H       -2.250248000      4.576830000      0.946789000
H       -0.499296000      4.942419000      0.960495000
C       -1.019967000      3.139183000     -0.224118000
H       -1.962749000      2.915830000     -0.734146000
O        1.090105000     -3.365506000      2.158130000
N        0.610853000     -1.918845000      0.503248000
C        0.362362000     -1.112899000      2.744811000
C        0.376933000     -1.155736000      4.136017000
H        0.670948000     -2.058124000      4.658815000
C        0.698454000     -2.164820000      1.775484000
C        1.248523000     -4.149016000      0.934163000
H        2.250248000     -4.576830000      0.946789000
H        0.499296000     -4.942419000      0.960495000
C        1.019967000     -3.139183000     -0.224118000
H        1.962749000     -2.915830000     -0.734146000
C        0.000000000      3.583983000     -1.246429000
C        1.339520000      3.775752000     -0.885710000
H        1.661756000      3.587102000      0.135514000
C        2.267890000      4.202675000     -1.832066000
H        3.305409000      4.345086000     -1.543772000
C        1.865841000      4.448219000     -3.146435000
H        2.590353000      4.782827000     -3.883256000
C        0.533203000      4.262528000     -3.510350000
H        0.214164000      4.451619000     -4.531159000
C       -0.395350000      3.829017000     -2.563721000
H       -1.433341000      3.680974000     -2.851370000
C        0.000000000     -3.583983000     -1.246429000
C       -1.339520000     -3.775752000     -0.885710000
H       -1.661756000     -3.587102000      0.135514000
C       -2.267890000     -4.202675000     -1.832066000
H       -3.305409000     -4.345086000     -1.543772000
C       -1.865841000     -4.448219000     -3.146435000
H       -2.590353000     -4.782827000     -3.883256000
C       -0.533203000     -4.262528000     -3.510350000
H       -0.214164000     -4.451619000     -4.531159000
C        0.395350000     -3.829017000     -2.563721000
H        1.433341000     -3.680974000     -2.851370000
Rh       0.000000000      0.000000000      0.059892000
C        0.000000000      0.000000000     -1.790401000
O        0.000000000      0.000000000     -2.944325000
56
1∙HOMe
O       -3.362721000      2.302714000      0.907908000
N       -1.981541000      0.566640000      0.525081000
N       -0.079906000      2.025804000     -0.386954000
C       -1.143818000      2.744823000     -0.007325000
C       -1.139465000      4.133730000     -0.105393000
H       -2.004023000      4.711177000      0.201894000
C        0.012378000      4.745961000     -0.607861000
H        0.048965000      5.826953000     -0.696574000
C       -2.195114000      1.847103000      0.488683000
C       -4.165397000      1.121505000      1.220660000
H       -4.565658000      1.254620000      2.225901000
H       -4.980899000      1.082303000      0.495033000
C       -3.187844000     -0.079257000      1.087013000
H       -2.914653000     -0.469357000      2.074178000
O        3.206257000      1.876045000     -1.688372000
N        1.747317000      0.318517000     -0.974503000
C        1.030694000      2.600978000     -0.862089000
C        1.118613000      3.984152000     -0.993333000
H        2.021542000      4.444211000     -1.378260000
C        2.027523000      1.569702000     -1.178601000
C        3.950149000      0.618665000     -1.746228000
H        4.400543000      0.548254000     -2.736107000
H        4.727743000      0.667677000     -0.980301000
C        2.897747000     -0.482412000     -1.452321000
H        2.578278000     -0.971922000     -2.380196000
C       -3.707405000     -1.214626000      0.238452000
C       -3.920945000     -1.043500000     -1.134743000
H       -3.682719000     -0.095240000     -1.611269000
C       -4.426517000     -2.089949000     -1.901053000
H       -4.585670000     -1.951228000     -2.966325000
C       -4.728871000     -3.313477000     -1.301719000
H       -5.125875000     -4.127999000     -1.900104000
C       -4.519563000     -3.488879000      0.064464000
H       -4.751743000     -4.439426000      0.535075000
C       -4.006894000     -2.443382000      0.831233000
H       -3.840743000     -2.585915000      1.896616000
C        3.364431000     -1.536773000     -0.479418000
C        3.631645000     -1.212695000      0.856970000
H        3.454566000     -0.202616000      1.221179000
C        4.100478000     -2.192313000      1.728960000
H        4.305506000     -1.938009000      2.764870000
C        4.311744000     -3.495295000      1.276133000
H        4.681665000     -4.254851000      1.958461000
C        4.046657000     -3.820555000     -0.052391000
H        4.207216000     -4.833195000     -0.409860000
C        3.571555000     -2.844085000     -0.926553000
H        3.363229000     -3.102018000     -1.962516000
Rh      -0.126170000      0.007618000     -0.175368000
C       -0.155564000     -1.842151000      0.063188000
O       -0.180620000     -2.980208000      0.216784000
C        1.864742000      1.523292000      3.508992000
H        2.530170000      2.341686000      3.792445000
H        2.267448000      0.592429000      3.929359000
H        0.879895000      1.713181000      3.956839000
O        1.816469000      1.496346000      2.090659000
H        1.240931000      0.767197000      1.805726000
56
1(HOMe) optimised
O        3.066285000     -2.292849000      1.329828000
N        1.709329000     -0.676516000      0.546792000
N       -0.305390000     -2.233048000      0.248728000
C        0.769578000     -2.867951000      0.735321000
C        0.722649000     -4.230295000      1.023224000
H        1.594448000     -4.739666000      1.417972000
C       -0.477759000     -4.905581000      0.785146000
H       -0.545832000     -5.967671000      0.997687000
C        1.881676000     -1.918992000      0.878260000
C        3.884699000     -1.079202000      1.362686000
H        4.136619000     -0.892788000      2.408369000
H        4.789828000     -1.282567000      0.789040000
C        2.995007000      0.032842000      0.737052000
H        2.822279000      0.850855000      1.444216000
O       -3.677748000     -2.295099000     -0.827285000
N       -2.127562000     -0.669810000     -0.654220000
C       -1.462525000     -2.868532000      0.020193000
C       -1.592506000     -4.231024000      0.278212000
H       -2.530253000     -4.741172000      0.089401000
C       -2.453289000     -1.917331000     -0.500252000
C       -4.385492000     -1.072895000     -1.203445000
H       -4.856360000     -1.251182000     -2.170309000
H       -5.148662000     -0.892322000     -0.442929000
C       -3.294823000      0.033311000     -1.230029000
H       -3.032513000      0.296040000     -2.261319000
C        3.522333000      0.605828000     -0.559899000
C        3.708495000     -0.205892000     -1.685568000
H        3.449659000     -1.262152000     -1.649306000
C        4.222578000      0.332134000     -2.861896000
H        4.363569000     -0.303466000     -3.731239000
C        4.558913000      1.685433000     -2.922222000
H        4.963309000      2.103823000     -3.839224000
C        4.376525000      2.497185000     -1.804609000
H        4.638922000      3.550243000     -1.847944000
C        3.857330000      1.960856000     -0.626450000
H        3.705442000      2.589054000      0.247928000
C       -3.667978000      1.291431000     -0.484030000
C       -3.844520000      1.276210000      0.904833000
H       -3.678867000      0.359856000      1.466762000
C       -4.220351000      2.436272000      1.576262000
H       -4.352854000      2.417249000      2.654028000
C       -4.428978000      3.619498000      0.866105000
H       -4.726963000      4.522526000      1.390537000
C       -4.254888000      3.640423000     -0.516033000
H       -4.415042000      4.558592000     -1.073114000
C       -3.872043000      2.480404000     -1.188145000
H       -3.733767000      2.501542000     -2.266734000
Rh      -0.179207000     -0.242351000     -0.129811000
C       -0.057218000      1.593940000     -0.383156000
O        0.036749000      2.736321000     -0.495346000
H        1.618262000      3.394030000      1.701809000
O        2.220632000      2.881898000      2.252024000
C        2.419016000      3.584739000      3.470653000
H        1.487449000      3.696889000      4.040391000
H        3.117372000      2.996881000      4.070119000
H        2.857722000      4.577797000      3.309202000
56
1(HOMe) constrained
O        1.981313000     -3.401862000      1.395864000
N        1.261874000     -1.383699000      0.703130000
N       -1.127071000     -2.176569000      0.222013000
C       -0.343041000     -3.156875000      0.691451000
C       -0.842439000     -4.444680000      0.873192000
H       -0.204259000     -5.233931000      1.254180000
C       -2.182005000     -4.675850000      0.547944000
H       -2.600823000     -5.668679000      0.677110000
C        1.006323000     -2.633539000      0.940955000
C        3.150740000     -2.533486000      1.529348000
H        3.418431000     -2.516386000      2.587240000
H        3.957506000     -2.980725000      0.947291000
C        2.698082000     -1.149161000      0.985523000
H        2.760105000     -0.385662000      1.766894000
O       -4.275855000     -1.072643000     -0.961721000
N       -2.293530000     -0.055890000     -0.627560000
C       -2.412981000     -2.385849000     -0.091173000
C       -2.989620000     -3.644778000      0.059011000
H       -4.030171000     -3.808619000     -0.197330000
C       -3.013686000     -1.135068000     -0.572121000
C       -4.529665000      0.334068000     -1.266905000
H       -4.988122000      0.377746000     -2.254913000
H       -5.226353000      0.709136000     -0.513604000
C       -3.138630000      1.021310000     -1.187986000
H       -2.754906000      1.238477000     -2.191548000
C        3.440414000     -0.663418000     -0.237685000
C        3.556133000     -1.474408000     -1.374179000
H        3.109931000     -2.467089000     -1.390520000
C        4.242074000     -1.016313000     -2.495032000
H        4.330313000     -1.651492000     -3.371609000
C        4.817161000      0.256315000     -2.490456000
H        5.354615000      0.610791000     -3.365266000
C        4.701209000      1.067007000     -1.363907000
H        5.136683000      2.060845000     -1.341144000
C        4.014830000      0.609176000     -0.239493000
H        3.932425000      1.265137000      0.623665000
C       -3.119914000      2.290386000     -0.370989000
C       -3.341846000      2.257635000      1.011010000
H       -3.493611000      1.307328000      1.517629000
C       -3.355392000      3.439274000      1.746794000
H       -3.523855000      3.405556000      2.819124000
C       -3.154704000      4.663729000      1.108028000
H       -3.170049000      5.585018000      1.682678000
C       -2.934384000      4.702332000     -0.267125000
H       -2.777182000      5.652422000     -0.768814000
C       -2.913196000      3.518587000     -1.003401000
H       -2.737024000      3.552436000     -2.076154000
Rh      -0.344162000     -0.318996000     -0.010805000
C        0.382519000      1.388637000     -0.166655000
O        0.844398000      2.439185000     -0.238806000
H        3.520413000      4.157168000      0.431998000
O        4.221919000      3.653841000      0.858047000
C        5.030665000      4.557369000      1.591225000
H        4.473537000      5.066546000      2.390115000
H        5.827575000      3.970972000      2.054345000
H        5.497075000      5.318383000      0.950461000
52
2 - gas phase
O        0.167100000      3.535239000      2.235336000
N        0.149048000      2.012471000      0.594539000
N        0.000000000      0.000000000      2.197440000
C        0.099048000      1.169879000      2.834394000
C        0.102995000      1.212013000      4.225825000
H        0.181674000      2.159294000      4.747403000
C        0.000000000      0.000000000      4.914469000
H        0.000000000      0.000000000      5.999690000
C        0.159997000      2.272263000      1.863530000
C        0.298118000      4.305805000      0.992175000
H       -0.409088000      5.132394000      1.044323000
H        1.323799000      4.681058000      0.953758000
C        0.000000000      3.288751000     -0.137573000
H       -1.053149000      3.342191000     -0.441430000
O       -0.167100000     -3.535239000      2.235336000
N       -0.149048000     -2.012471000      0.594539000
C       -0.099048000     -1.169879000      2.834394000
C       -0.102995000     -1.212013000      4.225825000
H       -0.181674000     -2.159294000      4.747403000
C       -0.159997000     -2.272263000      1.863530000
C       -0.298118000     -4.305805000      0.992175000
H        0.409088000     -5.132394000      1.044323000
H       -1.323799000     -4.681058000      0.953758000
C        0.000000000     -3.288751000     -0.137573000
H        1.053149000     -3.342191000     -0.441430000
C        0.876335000      3.430539000     -1.355306000
C        2.244913000      3.139323000     -1.300857000
H        2.687063000      2.749991000     -0.387611000
C        3.039203000      3.314582000     -2.430830000
H        4.097691000      3.076833000     -2.385762000
C        2.477580000      3.790017000     -3.616449000
H        3.100947000      3.929234000     -4.494673000
C        1.116143000      4.082214000     -3.674522000
H        0.674469000      4.449908000     -4.595721000
C        0.316370000      3.898685000     -2.547932000
H       -0.746808000      4.123128000     -2.596890000
C       -0.876335000     -3.430539000     -1.355306000
C       -2.244913000     -3.139323000     -1.300857000
H       -2.687063000     -2.749991000     -0.387611000
C       -3.039203000     -3.314582000     -2.430830000
H       -4.097691000     -3.076833000     -2.385762000
C       -2.477580000     -3.790017000     -3.616449000
H       -3.100947000     -3.929234000     -4.494673000
C       -1.116143000     -4.082214000     -3.674522000
H       -0.674469000     -4.449908000     -4.595721000
C       -0.316370000     -3.898685000     -2.547932000
H        0.746808000     -4.123128000     -2.596890000
Rh       0.000000000      0.000000000      0.185800000
Cl      -2.344435000      0.263064000      0.235946000
Cl       2.344435000     -0.263064000      0.235946000
C        0.000000000      0.000000000     -1.726468000
O        0.000000000      0.000000000     -2.862261000
52
2 - SMD, methanol
O        3.524708000      0.290337000      2.153626000
N        2.021578000      0.070194000      0.514192000
N        0.000000000      0.000000000      2.114039000
C        1.172817000      0.054142000      2.752861000
C        1.214519000      0.057898000      4.142930000
H        2.163627000      0.105095000      4.665133000
C        0.000000000      0.000000000      4.830603000
H        0.000000000      0.000000000      5.915684000
C        2.276015000      0.125376000      1.784543000
C        4.316017000      0.339431000      0.918327000
H        4.883695000      1.269020000      0.938804000
H        4.988305000     -0.519406000      0.938772000
C        3.278256000      0.284918000     -0.234248000
H        3.197877000      1.259951000     -0.724920000
O       -3.524708000     -0.290337000      2.153626000
N       -2.021578000     -0.070194000      0.514192000
C       -1.172817000     -0.054142000      2.752861000
C       -1.214519000     -0.057898000      4.142930000
H       -2.163627000     -0.105095000      4.665133000
C       -2.276015000     -0.125376000      1.784543000
C       -4.316017000     -0.339431000      0.918327000
H       -4.883695000     -1.269020000      0.938804000
H       -4.988305000      0.519406000      0.938772000
C       -3.278256000     -0.284918000     -0.234248000
H       -3.197877000     -1.259951000     -0.724920000
C        3.542456000     -0.771661000     -1.282074000
C        3.743490000     -2.111554000     -0.927272000
H        3.703222000     -2.410858000      0.117416000
C        3.993553000     -3.067375000     -1.909195000
H        4.147814000     -4.104875000     -1.624643000
C        4.048798000     -2.694170000     -3.254103000
H        4.248033000     -3.441090000     -4.018089000
C        3.851996000     -1.361503000     -3.613086000
H        3.897805000     -1.063599000     -4.657188000
C        3.598447000     -0.404340000     -2.629676000
H        3.449365000      0.636167000     -2.909383000
C       -3.542456000      0.771661000     -1.282074000
C       -3.743490000      2.111554000     -0.927272000
H       -3.703222000      2.410858000      0.117416000
C       -3.993553000      3.067375000     -1.909195000
H       -4.147814000      4.104875000     -1.624643000
C       -4.048798000      2.694170000     -3.254103000
H       -4.248033000      3.441090000     -4.018089000
C       -3.851996000      1.361503000     -3.613086000
H       -3.897805000      1.063599000     -4.657188000
C       -3.598447000      0.404340000     -2.629676000
H       -3.449365000     -0.636167000     -2.909383000
Rh       0.000000000      0.000000000      0.102905000
Cl       0.000000000      2.369788000      0.115608000
Cl       0.000000000     -2.369788000      0.115608000
C        0.000000000      0.000000000     -1.804038000
O        0.000000000      0.000000000     -2.941422000
52
2 - PCM, methanol
O        0.104354000      3.535640000      2.214342000
N        0.135750000      2.017371000      0.573622000
N        0.000000000      0.000000000      2.175095000
C        0.073996000      1.171629000      2.813603000
C        0.076148000      1.213602000      4.204131000
H        0.134309000      2.160712000      4.727144000
C        0.000000000      0.000000000      4.892382000
H        0.000000000      0.000000000      5.976666000
C        0.121838000      2.276527000      1.845059000
C        0.220531000      4.317358000      0.977774000
H       -0.534532000      5.100222000      1.014486000
H        1.222842000      4.749959000      0.968751000
C        0.000000000      3.291788000     -0.163211000
H       -1.032893000      3.334761000     -0.526683000
O       -0.104354000     -3.535640000      2.214342000
N       -0.135750000     -2.017371000      0.573622000
C       -0.073996000     -1.171629000      2.813603000
C       -0.076148000     -1.213602000      4.204131000
H       -0.134309000     -2.160712000      4.727144000
C       -0.121838000     -2.276527000      1.845059000
C       -0.220531000     -4.317358000      0.977774000
H        0.534532000     -5.100222000      1.014486000
H       -1.222842000     -4.749959000      0.968751000
C        0.000000000     -3.291788000     -0.163211000
H        1.032893000     -3.334761000     -0.526683000
C        0.940769000      3.442921000     -1.333308000
C        2.321735000      3.264768000     -1.183670000
H        2.734515000      2.975932000     -0.221003000
C        3.171526000      3.439127000     -2.273305000
H        4.240854000      3.294115000     -2.150372000
C        2.652030000      3.799232000     -3.518315000
H        3.317539000      3.937156000     -4.365595000
C        1.278432000      3.980725000     -3.671816000
H        0.868046000      4.261087000     -4.637434000
C        0.425718000      3.800437000     -2.582886000
H       -0.645468000      3.941611000     -2.703667000
C       -0.940769000     -3.442921000     -1.333308000
C       -2.321735000     -3.264768000     -1.183670000
H       -2.734515000     -2.975932000     -0.221003000
C       -3.171526000     -3.439127000     -2.273305000
H       -4.240854000     -3.294115000     -2.150372000
C       -2.652030000     -3.799232000     -3.518315000
H       -3.317539000     -3.937156000     -4.365595000
C       -1.278432000     -3.980725000     -3.671816000
H       -0.868046000     -4.261087000     -4.637434000
C       -0.425718000     -3.800437000     -2.582886000
H        0.645468000     -3.941611000     -2.703667000
Rh       0.000000000      0.000000000      0.163359000
Cl      -2.354388000      0.235590000      0.194531000
Cl       2.354388000     -0.235590000      0.194531000
C        0.000000000      0.000000000     -1.747529000
O        0.000000000      0.000000000     -2.884593000
52
2 - SMD, dichloromethane
O        0.131697000      3.534507000      2.221967000
N        0.147270000      2.018084000      0.579622000
N        0.000000000      0.000000000      2.181792000
C        0.092271000      1.170575000      2.820492000
C        0.097354000      1.212209000      4.211311000
H        0.172595000      2.156897000      4.738092000
C        0.000000000      0.000000000      4.899019000
H        0.000000000      0.000000000      5.984078000
C        0.144786000      2.274989000      1.851145000
C        0.229984000      4.318608000      0.983514000
H       -0.530805000      5.096691000      1.028866000
H        1.228881000      4.759035000      0.965909000
C        0.000000000      3.294770000     -0.154702000
H       -1.036495000      3.335091000     -0.506929000
O       -0.131697000     -3.534507000      2.221967000
N       -0.147270000     -2.018084000      0.579622000
C       -0.092271000     -1.170575000      2.820492000
C       -0.097354000     -1.212209000      4.211311000
H       -0.172595000     -2.156897000      4.738092000
C       -0.144786000     -2.274989000      1.851145000
C       -0.229984000     -4.318608000      0.983514000
H        0.530805000     -5.096691000      1.028866000
H       -1.228881000     -4.759035000      0.965909000
C        0.000000000     -3.294770000     -0.154702000
H        1.036495000     -3.335091000     -0.506929000
C        0.927799000      3.452363000     -1.334752000
C        2.315770000      3.340420000     -1.186483000
H        2.741358000      3.111789000     -0.213043000
C        3.153960000      3.512045000     -2.285559000
H        4.229456000      3.418488000     -2.162626000
C        2.614723000      3.803952000     -3.540311000
H        3.270961000      3.940198000     -4.395594000
C        1.233868000      3.920730000     -3.692868000
H        0.808164000      4.149046000     -4.666079000
C        0.393388000      3.742732000     -2.593630000
H       -0.683956000      3.833373000     -2.712300000
C       -0.927799000     -3.452363000     -1.334752000
C       -2.315770000     -3.340420000     -1.186483000
H       -2.741358000     -3.111789000     -0.213043000
C       -3.153960000     -3.512045000     -2.285559000
H       -4.229456000     -3.418488000     -2.162626000
C       -2.614723000     -3.803952000     -3.540311000
H       -3.270961000     -3.940198000     -4.395594000
C       -1.233868000     -3.920730000     -3.692868000
H       -0.808164000     -4.149046000     -4.666079000
C       -0.393388000     -3.742732000     -2.593630000
H        0.683956000     -3.833373000     -2.712300000
Rh       0.000000000      0.000000000      0.169473000
Cl      -2.355086000      0.246768000      0.188004000
Cl       2.355086000     -0.246768000      0.188004000
C        0.000000000      0.000000000     -1.737445000
O        0.000000000      0.000000000     -2.875139000
52
2 - PCM, dichloromethane
O        0.129206000      3.534639000      2.226684000
N        0.144499000      2.016613000      0.584730000
N        0.000000000      0.000000000      2.186470000
C        0.084328000      1.170763000      2.824851000
C        0.087195000      1.212885000      4.215487000
H        0.153686000      2.159798000      4.738035000
C        0.000000000      0.000000000      4.903854000
H        0.000000000      0.000000000      5.988253000
C        0.138301000      2.274999000      1.856180000
C        0.254459000      4.313610000      0.989039000
H       -0.479419000      5.116086000      1.031773000
H        1.268143000      4.719242000      0.970418000
C        0.000000000      3.292765000     -0.148139000
H       -1.041998000      3.341083000     -0.484923000
O       -0.129206000     -3.534639000      2.226684000
N       -0.144499000     -2.016613000      0.584730000
C       -0.084328000     -1.170763000      2.824851000
C       -0.087195000     -1.212885000      4.215487000
H       -0.153686000     -2.159798000      4.738035000
C       -0.138301000     -2.274999000      1.856180000
C       -0.254459000     -4.313610000      0.989039000
H        0.479419000     -5.116086000      1.031773000
H       -1.268143000     -4.719242000      0.970418000
C        0.000000000     -3.292765000     -0.148139000
H        1.041998000     -3.341083000     -0.484923000
C        0.909837000      3.444253000     -1.341720000
C        2.289531000      3.227908000     -1.238544000
H        2.723582000      2.902973000     -0.297114000
C        3.109796000      3.406645000     -2.349842000
H        4.177951000      3.230105000     -2.263874000
C        2.562486000      3.810105000     -3.569099000
H        3.205316000      3.951027000     -4.433183000
C        1.190083000      4.029609000     -3.676134000
H        0.758157000      4.342624000     -4.622075000
C        0.366347000      3.844109000     -2.566324000
H       -0.704346000      4.013371000     -2.651305000
C       -0.909837000     -3.444253000     -1.341720000
C       -2.289531000     -3.227908000     -1.238544000
H       -2.723582000     -2.902973000     -0.297114000
C       -3.109796000     -3.406645000     -2.349842000
H       -4.177951000     -3.230105000     -2.263874000
C       -2.562486000     -3.810105000     -3.569099000
H       -3.205316000     -3.951027000     -4.433183000
C       -1.190083000     -4.029609000     -3.676134000
H       -0.758157000     -4.342624000     -4.622075000
C       -0.366347000     -3.844109000     -2.566324000
H        0.704346000     -4.013371000     -2.651305000
Rh       0.000000000      0.000000000      0.174682000
Cl      -2.352459000      0.246339000      0.208677000
Cl       2.352459000     -0.246339000      0.208677000
C        0.000000000      0.000000000     -1.736849000
O        0.000000000      0.000000000     -2.873621000
