37
3a
Si      3.165300   -1.005800    0.038100
F      -0.043800   -1.769500    0.031800
O       3.958300    2.797500   -0.003600
O       4.123500    0.402400    0.028400
O      -2.558600   -1.101200   -0.657900
N      -3.201900    0.746600    0.458100
C      -2.254000    0.062700   -0.035400
C       1.541900   -0.050000    0.002200
C      -0.517400    1.830500   -0.029200
H      -1.336900    2.538700   -0.044500
C       0.219800   -0.447800   -0.007900
C      -0.832800    0.464900   -0.027800
C       3.487300   -2.006400   -1.491700
H       3.351000   -1.400300   -2.389500
H       2.796800   -2.852400   -1.537600
H       4.506100   -2.400800   -1.486200
C       1.834700    1.326000   -0.007700
C       0.800700    2.263700   -0.020300
H       1.020500    3.325200   -0.027100
C      -3.958000   -1.324400   -0.390300
H      -4.035300   -2.104100    0.371200
H      -4.435300   -1.653200   -1.312100
C      -4.460900    0.044200    0.118100
C       3.445900   -1.957300    1.606900
H       3.283600   -1.323400    2.480800
H       4.465200   -2.349000    1.642200
H       2.755700   -2.803100    1.660200
B       3.395400    1.562900    0.005700
C      -5.347900   -0.086600    1.348800
H      -5.656600    0.900800    1.697500
H      -4.812900   -0.592100    2.155100
H      -6.243900   -0.664400    1.108600
C      -5.164400    0.831300   -0.987800
H      -5.384900    1.844500   -0.646600
H      -6.102100    0.340600   -1.260100
H      -4.531600    0.892100   -1.876800
H       4.921400    2.770800    0.007600

39
3a_OH
Si      2.914700    1.235300   -0.027500
F      -0.324000    1.863100   -0.043400
O       3.804000   -2.200700   -1.155400
O       3.958700   -0.039800   -0.050100
O      -2.816000    1.096200    0.619800
N      -3.380200   -0.801100   -0.453300
C      -2.456000   -0.067400    0.019000
C       1.337500    0.208600   -0.000800
C      -0.637300   -1.753200    0.020800
H      -1.422400   -2.500600    0.033400
C      -0.002300    0.546200    0.001000
C      -1.021400   -0.402600    0.016600
C       3.104700    2.305300    1.497200
H       3.015200    1.706800    2.406900
H       2.334000    3.081000    1.520300
H       4.079300    2.801000    1.506500
C       1.711700   -1.147800    0.013400
C       0.700300   -2.118500    0.020000
H       0.960100   -3.173000    0.028500
C      -4.222000    1.251000    0.348500
H      -4.334600    1.998200   -0.441300
H      -4.712800    1.593200    1.258500
C      -4.665800   -0.153600   -0.109300
C       3.058400    2.307700   -1.555400
H       2.934800    1.711200   -2.462500
H       4.035100    2.797800   -1.597200
H       2.291900    3.087800   -1.551300
B       3.340000   -1.417600    0.004600
C      -5.583600   -0.103500   -1.323300
H      -5.850100   -1.115100   -1.636000
H      -5.090400    0.402000   -2.156000
H      -6.502400    0.436900   -1.081700
C      -5.309700   -0.938800    1.034300
H      -5.482900   -1.972800    0.729500
H      -6.267000   -0.488900    1.309500
H      -4.659000   -0.938800    1.912400
H       3.788600   -1.646000   -1.938400
O       3.708800   -2.145400    1.218000
H       4.622900   -2.430900    1.133900

37
5a
Si     -3.053100   -0.946100    0.009100
F      -3.395400    2.295200    0.018700
O       2.816900    1.645400    0.011800
O      -1.807700   -2.086300   -0.011200
O       0.529400   -2.377200   -0.059600
N       2.423500   -0.551900   -0.094200
C      -1.866600    0.513400   -0.006900
C      -2.112600    1.872600    0.000900
C       3.894800   -0.447100    0.009200
C      -1.106900    2.818700   -0.008500
H      -1.344200    3.874900   -0.002600
C       0.206800    2.367200   -0.025500
H       1.013200    3.088300   -0.033200
C       1.935300    0.623700   -0.045700
C      -4.095500   -1.082100   -1.522100
H      -3.477100   -1.030100   -2.420400
H      -4.822700   -0.266800   -1.555400
H      -4.645800   -2.026000   -1.530400
C      -0.536300    0.050100   -0.024600
C       0.506600    1.000300   -0.032800
C       4.312300   -0.902400    1.407600
H       3.846600   -0.274000    2.170500
H       5.397600   -0.836600    1.514700
H       4.005700   -1.937200    1.572600
C       4.567100   -1.286900   -1.068700
H       4.212800   -0.996000   -2.059300
H       4.347500   -2.345000   -0.913000
H       5.650300   -1.149500   -1.030000
C      -4.047000   -1.084300    1.572100
H      -3.400500   -1.033900    2.450300
H      -4.597000   -2.028200    1.596200
H      -4.772800   -0.269100    1.629600
C       4.121900    1.065500   -0.193500
H       4.808500    1.506400    0.527000
H       4.437700    1.305700   -1.210900
B      -0.535400   -1.560300   -0.032300
H       1.366500   -1.835500   -0.078800

39
5a_OH
Si      3.022500   -0.853200    0.050200
F       3.377100    2.416000    0.120500
O      -2.774300    1.591100   -0.637200
O       1.852100   -2.006500    0.044000
O      -0.328000   -2.150200    0.998000
N      -2.464900   -0.323000    0.495000
C       1.852700    0.619700    0.059400
C       2.089600    1.979400    0.076800
C      -3.903300   -0.306600    0.153600
C       1.086600    2.931300    0.043100
H       1.324300    3.987500    0.054400
C      -0.224300    2.473100   -0.005500
H      -1.037100    3.188800   -0.032700
C      -1.934800    0.713300   -0.018600
C       4.113100   -0.936200    1.569300
H       3.515400   -0.889900    2.482700
H       4.821500   -0.103000    1.580300
H       4.689700   -1.865300    1.583000
C       0.525400    0.143200    0.014800
C      -0.509000    1.100900   -0.007500
C      -4.142700   -1.317400   -0.969000
H      -3.564400   -1.046800   -1.856100
H      -5.202200   -1.344200   -1.236200
H      -3.836400   -2.314900   -0.646300
C      -4.750300   -0.634100    1.375700
H      -4.524700    0.052800    2.193800
H      -4.549900   -1.654300    1.709700
H      -5.813000   -0.552500    1.133900
C       4.099400   -0.893100   -1.482000
H       3.488300   -0.837000   -2.386300
H       4.687900   -1.813900   -1.522300
H       4.796000   -0.049900   -1.486600
C      -4.107200    1.141600   -0.333300
H      -4.713100    1.222200   -1.234600
H      -4.513400    1.786300    0.450700
B       0.436200   -1.523000   -0.077100
H      -1.197800   -1.724400    0.994400
O      -0.111100   -1.843000   -1.412900
H      -0.288400   -2.787500   -1.442100

41
4c
Si      2.394100   -1.067900    0.094100
F       3.222800    1.868400    0.634600
O      -0.642400   -1.424200   -2.004800
O      -1.136600   -1.671000    0.326600
O       1.945300   -2.058100   -1.170300
N      -2.398000    0.088800   -0.774200
C      -2.078800    1.513000   -1.065000
H      -2.799600    2.193700   -0.615400
H      -2.137000    1.637800   -2.148700
C       1.399600    0.537200   -0.067700
C      -0.662900    1.713500   -0.585500
C       0.047500    0.517700   -0.470700
C       1.932200    1.788800    0.211200
C      -0.085900    2.947700   -0.304400
H      -0.655400    3.866700   -0.393000
C      -3.531900    0.925200    1.357200
H      -4.366900    1.420200    0.856900
H      -2.739500    1.653200    1.544500
H      -3.886500    0.563400    2.325100
C      -3.026400   -0.269300    0.566000
C       1.240700    2.986400    0.106500
H       1.738600    3.916500    0.351100
C       2.007600   -1.859400    1.741900
H       0.934700   -2.045700    1.827500
H       2.315100   -1.202200    2.560200
H       2.539700   -2.808600    1.850200
C      -1.876800   -0.989000    1.307200
H      -1.249900   -0.253700    1.830400
H      -2.272500   -1.696800    2.038300
C       4.232300   -0.807300   -0.087600
H       4.463700   -0.209800   -0.972400
H       4.721500   -1.779700   -0.193400
H       4.652000   -0.304000    0.785000
C      -4.153900   -1.256200    0.273800
H      -4.927100   -0.791000   -0.342800
H      -4.610600   -1.581400    1.209800
H      -3.767000   -2.137000   -0.245100
B      -0.914300   -0.754700   -0.765900
H      -3.001100   -0.266500   -1.512600
H       1.065400   -1.926700   -1.563200
H      -1.173400   -2.224500   -2.081700

41
4b_prim
N      -2.382300    0.392200    0.268600
C      -4.298700   -0.649200    1.266500
H      -4.127600   -0.034600    2.156800
H      -5.372300   -0.845700    1.169300
C      -1.653400    0.952700   -0.874100
H      -2.142800    1.878400   -1.183900
H      -1.643300    0.273500   -1.735300
C      -4.594700    1.430600   -0.026900
H      -4.405900    2.032600    0.864900
H      -5.666800    1.229500   -0.095300
H      -4.314800    2.015000   -0.905200
C      -3.814100    0.117300    0.037200
C      -4.075000   -0.715100   -1.227400
H      -3.458800   -1.616200   -1.227200
H      -3.848100   -0.139000   -2.127200
H      -5.126800   -1.009100   -1.276700
O      -3.576300   -1.872500    1.364100
H      -1.948300   -0.500300    0.496400
H      -3.793900   -2.291300    2.200900
Si      3.068100   -1.026100    0.052100
F       3.633000    2.177700    0.692100
O       1.761100   -2.001100   -0.435500
O      -0.565700   -1.909600   -0.983900
C       2.054100    0.556900    0.034400
C       0.734300    0.251500   -0.362900
C       2.367500    1.870800    0.312900
B       0.596600   -1.302100   -0.623500
C       1.441300    2.893700    0.218900
H       1.731200    3.912400    0.446400
C       0.143200    2.575800   -0.174900
H      -0.591300    3.370400   -0.253500
C      -0.229800    1.263600   -0.472900
C       3.650800   -1.540300    1.738900
H       2.825700   -1.537800    2.453700
H       4.419100   -0.849600    2.095900
H       4.084900   -2.542500    1.708000
C       4.415600   -1.078700   -1.224800
H       4.028300   -0.813900   -2.210700
H       4.857700   -2.076400   -1.278200
H       5.206800   -0.371400   -0.963200
H      -0.469400   -2.863500   -1.082800

38
4c_prim
Si     -1.701700   -1.521900    0.129100
F      -3.976000    1.158100   -0.083400
O       1.503100   -0.927300   -1.378900
O      -0.034600   -1.606200    0.357100
N       1.805400    0.428600    0.586000
C       1.547300    1.861000    0.166700
H       2.130900    2.056900   -0.733100
H       1.879800    2.546100    0.946200
C      -1.772900    0.319100   -0.326800
C       0.058800    1.927800   -0.114700
C      -0.421300    0.660000   -0.391500
C      -2.639500    1.388500   -0.173400
C      -0.837500    2.978000    0.051300
H      -0.508300    3.984000    0.288600
C       4.307600    0.776200    0.376500
H       4.431500    1.015800    1.435200
H       4.211200    1.706100   -0.185100
H       5.214900    0.272400    0.036100
C       3.121800   -0.155300    0.171600
C      -2.208000    2.702600   -0.029900
H      -2.942600    3.487200    0.105200
C      -2.236000   -2.688900   -1.224500
H      -1.687900   -2.485000   -2.147400
H      -3.304200   -2.576000   -1.427800
H      -2.052700   -3.727400   -0.937200
C       2.834100   -0.471900   -1.306200
H       2.979000    0.422500   -1.926300
H       3.517600   -1.244400   -1.668600
C      -2.608600   -1.860800    1.721400
H      -2.289900   -1.169600    2.504800
H      -2.421000   -2.881900    2.063300
H      -3.686300   -1.745900    1.578000
C       3.302500   -1.445900    0.969800
H       3.388500   -1.228800    2.037900
H       4.218600   -1.944600    0.649900
H       2.460000   -2.122000    0.813600
B       0.662600   -0.502400   -0.271000
H       1.680600    0.355100    1.595300

53
4a
Si     -2.139000   -0.899700    0.764700
F      -1.943700   -3.822600   -0.173000
O       0.195000    1.410200   -0.468500
O       1.295200    0.547400    1.491700
O      -1.821000    0.723100    0.603400
N       2.494700    0.342900   -0.623800
C       2.795000   -1.028400   -1.147200
H       3.642900   -1.453100   -0.613100
H       3.073800   -0.956800   -2.199100
C      -0.702300   -1.821800   -0.035200
C      -1.862200    2.930600   -0.658100
C       1.550200   -1.856100   -0.936600
C       0.519900   -1.171800   -0.295800
C      -0.787600   -3.148800   -0.426200
C       1.418000   -3.186600   -1.326900
H       2.227000   -3.707600   -1.827800
C       4.846300    0.475700    0.376500
H       5.247500    0.691400   -0.616400
H       5.010200   -0.577700    0.604900
H       5.415800    1.059000    1.102700
C       3.383700    0.886700    0.475000
C       0.225800   -3.850400   -1.061700
H       0.073300   -4.886300   -1.338300
B      -1.107800    1.621100   -0.163100
C      -2.263900   -1.295400    2.581400
H      -1.334900   -1.047100    3.099500
H      -2.460600   -2.361500    2.723100
H      -3.080300   -0.734500    3.043700
C       2.666900    0.324100    1.709200
H       2.886300   -0.750400    1.805900
H       2.993800    0.826200    2.622400
C      -3.742900   -1.255600   -0.120200
H      -3.645900   -1.065200   -1.192200
H      -4.533200   -0.609500    0.271600
H      -4.046200   -2.295200    0.018500
C       3.256200    2.409000    0.420800
H       3.727500    2.797600   -0.486000
H       3.763400    2.846500    1.282100
H       2.209200    2.713900    0.435300
C      -0.960500    3.822200   -1.515900
H      -0.073600    4.139200   -0.960300
H      -1.500600    4.720800   -1.835900
H      -0.619400    3.296300   -2.411800
C      -2.335900    3.720100    0.574700
H      -1.491100    4.054400    1.185300
H      -2.989600    3.110900    1.204100
H      -2.895000    4.610000    0.263100
C      -3.096700    2.509700   -1.473500
H      -2.812700    1.951300   -2.371500
H      -3.661300    3.392700   -1.794400
H      -3.761800    1.877200   -0.879300
B       0.970000    0.325300    0.088800
H       2.488000    1.000800   -1.401200

55
4d
Si      0.529700   -2.408200    0.900800
F       2.778700   -3.818000   -0.805500
O      -0.438600    0.839000   -0.022300
O       1.265900    0.981600    1.644000
O      -0.798700   -1.406700    0.719900
N       1.736900    2.154300   -0.439800
C       2.486200    1.693500   -1.648300
H       3.399800    2.264300   -1.797700
H       1.842100    1.873300   -2.511700
C       1.826600   -1.722600   -0.279300
C       2.702000    0.212200   -1.459000
C       1.838500   -0.336300   -0.514100
C       2.737800   -2.474100   -1.005400
C       3.600500   -0.576500   -2.171500
H       4.274500   -0.142100   -2.901900
C       3.929300    3.197600    0.376000
H       3.926400    3.995700   -0.369400
H       4.546000    2.370800    0.018100
H       4.393900    3.587500    1.284300
C       2.521300    2.748700    0.726800
C       3.625300   -1.946800   -1.932400
H       4.310300   -2.604500   -2.452900
B      -1.260800   -0.217700    0.233800
C       1.103900   -2.334100    2.669700
H       1.383100   -1.310300    2.926900
H       1.972700   -2.982400    2.812000
H       0.314300   -2.668100    3.347800
C       2.526100    1.594900    1.748800
H       3.333300    0.887500    1.512500
H       2.676600    1.974200    2.761400
C      -0.026100   -4.119700    0.421900
H      -0.295600   -4.164500   -0.635900
H      -0.901200   -4.401100    1.013600
H       0.764200   -4.850500    0.605000
C       1.687500    3.911900    1.258600
H       1.588700    4.696200    0.503800
H       2.172800    4.340400    2.136700
H       0.691400    3.570000    1.550100
B       0.984800    0.804400    0.239900
H       1.043100    2.839200   -0.734000
C      -2.819600   -0.092500   -0.007200
C      -3.615300   -1.167300    0.411000
C      -3.460400    1.006300   -0.621400
C      -4.996500   -1.184900    0.245900
H      -3.132700   -2.019000    0.876500
C      -4.843500    0.998500   -0.795800
C      -5.578100   -0.090100   -0.360600
H      -5.607200   -2.017500    0.571500
H      -5.356200    1.830000   -1.265900
F      -6.916100   -0.075700   -0.537600
C      -2.698700    2.224400   -1.109100
H      -1.913400    1.917200   -1.806300
H      -3.382800    2.889000   -1.637400
O      -2.137600    2.982300   -0.046300
H      -1.411300    2.440000    0.291500

51
4c_BPh
Si     -0.229500   -2.177400    0.937100
F       1.910900   -3.938100   -0.586800
O      -0.769800    1.090400   -0.226800
O       0.840100    1.111700    1.545500
O      -1.428700   -1.052000    0.635900
N       1.564600    2.128600   -0.552300
C       2.333900    1.521200   -1.679800
H       3.322800    1.968200   -1.780400
H       1.781900    1.736400   -2.597600
C       1.188000   -1.721600   -0.215000
C       2.354200    0.034900   -1.420700
C       1.377500   -0.360100   -0.511600
C       2.042100   -2.610500   -0.848200
C       3.193700   -0.888300   -2.038400
H       3.957300   -0.573500   -2.741300
C       3.793800    2.983800    0.370100
H       3.922500    3.746500   -0.401000
H       4.346900    2.085900    0.083800
H       4.236100    3.362100    1.294400
C       2.327800    2.693000    0.637300
C       3.038400   -2.238600   -1.740000
H       3.667500   -2.998300   -2.187100
B      -1.714600    0.164300    0.075600
C       0.279800   -2.070900    2.725100
H       0.653900   -1.070200    2.947300
H       1.068100   -2.798800    2.937700
H      -0.568400   -2.289000    3.379600
C       2.147500    1.596700    1.705600
H       2.890900    0.800200    1.556400
H       2.274100    2.010200    2.708700
C      -0.966100   -3.842300    0.540100
H      -1.248500   -3.908000   -0.513500
H      -1.863900   -3.995200    1.145600
H      -0.262200   -4.648000    0.757800
C       1.585200    3.957800    1.063900
H       1.620400    4.713700    0.274500
H       2.049300    4.374600    1.958700
H       0.540600    3.729900    1.290200
B       0.612500    0.908300    0.130400
H       0.970100    2.864700   -0.923200
C      -3.224400    0.496700   -0.229100
C      -4.235000   -0.438200    0.027400
C      -3.595300    1.733500   -0.771600
C      -5.569900   -0.151500   -0.245700
H      -3.965400   -1.402300    0.446100
C      -4.927100    2.029800   -1.049000
H      -2.826200    2.470800   -0.976900
C      -5.917100    1.085500   -0.785400
H      -6.338600   -0.887900   -0.040400
H      -5.194600    2.992900   -1.468500
H      -6.955300    1.312400   -0.999600

45
4c_Gly
Si     -2.391100    0.692300    0.358300
F      -3.159600   -2.319700    0.373000
O       0.654600    1.462400   -1.627700
O       1.127800    1.310700    0.744600
O      -1.960100    1.923300   -0.687200
N       2.417600   -0.167300   -0.705900
C       2.138400   -1.543100   -1.198100
H       2.886100   -2.258200   -0.859900
H       2.186900   -1.509100   -2.288900
C      -1.359300   -0.842500   -0.051100
C       0.734000   -1.862200   -0.746100
C      -0.003200   -0.724200   -0.420100
C      -1.865200   -2.135000   -0.007000
C       0.184000   -3.139500   -0.698300
H       0.772800   -4.015300   -0.949800
C       3.740500   -1.250300    1.194800
H       4.564100   -1.593000    0.564700
H       3.017300   -2.059800    1.315000
H       4.146200   -1.018500    2.182300
C       3.094300    0.009700    0.644000
C      -1.143800   -3.279900   -0.313000
H      -1.622500   -4.249000   -0.245500
C      -2.061300    1.189600    2.129200
H      -0.990100    1.314300    2.304100
H      -2.429400    0.407200    2.799000
H      -2.572600    2.122600    2.381800
C       1.938300    0.490500    1.546000
H       1.374300   -0.373700    1.924200
H       2.320700    1.059000    2.396400
C      -4.207500    0.412600    0.042400
H      -4.378600    0.016900   -0.961600
H      -4.738300    1.363900    0.132200
H      -4.630200   -0.291700    0.760500
C       4.119500    1.128400    0.475600
H       4.894900    0.839200   -0.238400
H       4.596800    1.339500    1.433800
H       3.632800    2.041100    0.122700
B       0.907300    0.619100   -0.506900
H       2.960500    0.331500   -1.406600
C      -0.970800    2.916400   -0.469700
H      -0.589600    2.858800    0.551000
H      -1.427000    3.901400   -0.612300
C       0.176500    2.779400   -1.467800
H      -0.165700    3.102800   -2.454600
H       0.977400    3.460400   -1.150000

49
4c-Cat
Si      1.630200    1.252500    1.215900
F       1.615600    3.370200   -1.064600
O      -1.402800   -0.447700    1.713500
O       1.709600   -0.415100    1.489600
N      -2.433700   -1.058800   -0.386300
C      -2.287000   -0.553900   -1.778200
H      -3.239100   -0.240400   -2.203000
H      -1.909700   -1.384000   -2.380300
C       0.546600    1.402900   -0.316200
C      -1.261300    0.548700   -1.688000
C      -0.458900    0.445800   -0.550200
C       0.671900    2.411500   -1.261100
C      -1.100300    1.572600   -2.615600
H      -1.738100    1.641400   -3.490300
C      -4.400900    0.553200   -0.163400
H      -5.065600    0.041300   -0.862300
H      -3.857400    1.340000   -0.691200
H      -5.019800    1.030600    0.600000
C      -3.459000   -0.413600    0.534400
C      -0.112100    2.526300   -2.398400
H       0.049100    3.350800   -3.081700
C       0.827100    1.968900    2.729100
H      -0.146300    1.500400    2.886700
H       0.687100    3.046000    2.608100
H       1.449100    1.803000    3.612300
C      -2.575000    0.315200    1.574900
H      -2.344700    1.330500    1.222200
H      -3.089800    0.387300    2.535200
C       3.344300    1.932000    0.935300
H       3.764700    1.593800   -0.014500
H       4.008100    1.614600    1.744100
H       3.316100    3.023800    0.922300
C      -4.228900   -1.547200    1.206300
H      -4.769300   -2.141900    0.465500
H      -4.953200   -1.134100    1.910200
H      -3.546100   -2.199200    1.757000
B      -0.954100   -0.784000    0.387700
H      -2.609300   -2.060900   -0.413300
C       1.073300   -2.117600   -0.054800
C       1.440600   -3.071500   -1.001800
C       2.070200   -1.314400    0.526300
C       2.772200   -3.230600   -1.375600
H       0.659600   -3.686100   -1.434900
C       3.400300   -1.477600    0.150000
C       3.755300   -2.431800   -0.800600
H       3.037200   -3.978000   -2.113700
H       4.152300   -0.857700    0.625200
H       4.794500   -2.551000   -1.081500
O      -0.219000   -2.027300    0.332600

16
PhB(OH)2
C      -0.529700   -1.193900   -0.000100
C       0.175300    0.017600    0.000000
C      -0.563600    1.207300    0.000200
C      -1.955200    1.192700    0.000200
C      -2.635200   -0.022400   -0.000000
C      -1.920500   -1.218100   -0.000200
H       0.024100   -2.126200   -0.000200
H      -0.061900    2.170500    0.000400
H      -2.507700    2.124900    0.000300
H      -3.719000   -0.037100   -0.000100
H      -2.447700   -2.165000   -0.000400
B       1.743800    0.001300    0.000000
O       2.373600   -1.210600    0.000300
H       3.333100   -1.127500    0.000200
O       2.525300    1.123200   -0.000300
H       2.043300    1.954000   -0.000700

10
Glycol
C      -0.732400    0.576100   -0.267500
H      -0.707300    0.598500   -1.363300
H      -1.284700    1.447500    0.085100
C       0.681900    0.605500    0.266400
H       1.197900    1.503500   -0.087300
H       0.665200    0.607800    1.360700
O       1.315800   -0.574900   -0.218800
H       2.145100   -0.705200    0.248400
O      -1.423700   -0.576500    0.188300
H      -0.850200   -1.329700    0.006700

14
Catechol
C       0.719100   -1.387000    0.000100
C      -0.499600   -0.725500    0.000000
C      -0.532000    0.674300    0.000000
C       0.649400    1.400400   -0.000200
C       1.873500    0.731800   -0.000100
C       1.907200   -0.657800    0.000100
H       0.721900   -2.470600    0.000400
H       0.609900    2.484500   -0.000500
H       2.793300    1.303100   -0.000200
H       2.855600   -1.180600    0.000300
O      -1.659500   -1.437700   -0.000200
H      -2.402200   -0.820400   -0.000900
O      -1.783600    1.223000    0.000300
H      -1.739600    2.184800    0.000100

17
Tavaborole
C      -0.512900   -0.512500   -0.000200
C      -0.027600    0.798300   -0.000000
C       1.333700    1.079700    0.000100
C       2.184600   -0.010700    0.000000
C       1.750500   -1.331400   -0.000100
C       0.384200   -1.582000   -0.000200
C      -1.172300    1.779700   -0.000100
H       1.733400    2.086600    0.000200
H       2.482500   -2.129200   -0.000300
H       0.027700   -2.605800   -0.000300
H      -1.168900    2.416100   -0.887300
F       3.514000    0.217600    0.000200
H      -1.169500    2.416200    0.887300
B      -2.059900   -0.355000   -0.000300
O      -3.006300   -1.325900    0.000400
H      -3.906000   -0.981600    0.000300
O      -2.364600    0.986800   -0.000100

18
tBuB(OH)2
C       0.614400   -0.002800   -0.000400
C       1.095900   -0.770500   -1.244400
H       0.694400   -1.786400   -1.259400
H       0.789800   -0.270500   -2.168100
H       2.189500   -0.835200   -1.244800
C       1.219600    1.406200   -0.011400
H       0.924000    1.967700   -0.903800
H       0.924100    1.981700    0.872200
H       2.312800    1.350500   -0.010700
C       1.092600   -0.749100    1.258100
H       0.783900   -0.233500    2.172400
H       0.691500   -1.764800    1.289300
H       2.186200   -0.813400    1.262600
B      -0.971300    0.026700   -0.001200
O      -1.644900   -1.165000   -0.000900
H      -2.600800   -1.046300    0.000100
O      -1.726400    1.169700   -0.000900
H      -1.203400    1.976400   -0.001200

66
2c-oxazolidine
Si      3.170300    0.822800   -0.576500
F       4.009600   -0.907100    1.661400
O       2.770900    1.023600   -2.169600
N      -2.097300   -1.827200    0.483000
C       0.272300   -2.082200    0.588800
C       2.138800   -0.572800    0.251900
C       2.774000   -1.297300    1.255000
C       0.802500   -0.951000   -0.069900
C       0.974400   -2.805200    1.549000
H       0.521300   -3.671700    2.017900
C       2.244000   -2.392100    1.916100
H       2.824000   -2.891800    2.681700
C      -2.445200   -0.890100   -1.658200
C       4.979400    0.341500   -0.656100
H       5.103700   -0.707400   -0.936000
H       5.505500    0.507200    0.284300
H       5.445500    0.950900   -1.435400
C       3.035400    2.411300    0.410000
H       2.017500    2.802800    0.404100
H       3.703800    3.165200   -0.015700
H       3.346400    2.241100    1.445700
C      -4.263400   -0.824000    0.101000
H      -4.669000   -1.320200    0.986200
H      -5.077800   -0.653600   -0.608600
H      -3.856800    0.143900    0.406400
C      -3.166200   -1.679800   -0.525800
C      -1.075200   -2.463700    0.102500
C      -3.751800   -2.984000   -1.061000
H      -2.985300   -3.650100   -1.461000
H      -4.456600   -2.769000   -1.869200
H      -4.290800   -3.511500   -0.270900
B      -0.032900   -0.000100   -1.173800
H       1.885600    0.756700   -2.466000
H      -1.086400   -3.110000   -0.788300
H      -1.913700   -1.590100   -2.313700
H      -3.193000   -0.374500   -2.275800
O       0.262500    1.375100   -0.692500
O       0.383200   -0.212400   -2.548700
O      -1.556500    0.052200   -1.119500
C      -0.009000    2.443900   -1.586200
H      -0.303800    3.322400   -1.003100
H       0.885600    2.693300   -2.163300
H      -0.817500    2.185400   -2.276800
C       0.902900   -1.461600   -2.950400
H       1.911700   -1.623100   -2.553800
H       0.272000   -2.295000   -2.618900
H       0.948000   -1.473800   -4.040500
Li     -1.329500    1.066600    0.454000
O      -0.976800    0.899800    2.318600
O      -2.676700    2.419600    0.427100
C      -2.827600    3.431000    1.406200
H      -2.453300    4.388000    1.026900
H      -3.882000    3.539600    1.681600
H      -2.246500    3.125300    2.274500
C      -3.391700    2.691400   -0.766600
H      -3.180500    1.874700   -1.454800
H      -4.466000    2.745500   -0.559600
H      -3.055300    3.637400   -1.204000
C      -1.842600    0.107700    3.116000
H      -1.812400    0.453800    4.155200
H      -2.849900    0.218000    2.714900
H      -1.554900   -0.945200    3.053300
C       0.373100    0.834500    2.762500
H       0.979800    1.378400    2.040200
H       0.459200    1.291400    3.754300
H       0.706900   -0.206700    2.801200

66
2c-imine
Si     -3.461900   -1.393700   -0.304100
F      -4.689300    0.837000    1.177000
O       1.073900    3.185900    0.014900
O      -2.350500   -2.415100   -0.976000
N       1.109600    0.943400   -0.616300
C      -2.588400    0.163500    0.343700
C      -3.362500    1.100400    1.021900
C       1.207800    1.777700   -1.852900
C      -2.900300    2.290700    1.557800
H      -3.591700    2.954100    2.062300
C      -1.550600    2.588400    1.410300
H      -1.141600    3.516000    1.797100
C       0.738200    1.894600    0.463300
C      -4.744600   -0.875100   -1.565000
H      -4.274000   -0.335300   -2.390700
H      -5.495500   -0.222700   -1.113400
H      -5.250300   -1.751600   -1.978300
C      -1.223400    0.487900    0.189000
C      -0.744000    1.689700    0.725400
C       2.672500    1.826800   -2.299100
H       3.297200    2.217600   -1.490900
H       2.799200    2.462400   -3.180600
H       3.016600    0.821100   -2.556500
C       0.318000    1.367800   -3.027800
H      -0.714800    1.222600   -2.709400
H       0.658600    0.450200   -3.506900
H       0.346900    2.167900   -3.774900
C      -4.262600   -2.318700    1.108900
H      -3.520800   -2.578200    1.868300
H      -4.706400   -3.248000    0.742100
H      -5.046000   -1.721800    1.579500
C       0.759800    3.169800   -1.363100
H       1.291400    3.988500   -1.850000
H      -0.320900    3.294800   -1.506900
B       0.081500   -0.250800   -0.455700
H       1.324500    1.735800    1.375300
H      -1.563800   -1.992100   -1.371500
O      -0.150400   -1.055500   -1.642800
O       0.799000   -1.075600    0.588500
Li      2.428900   -0.231500    0.366100
C       0.088200   -2.122900    1.202700
H       0.735200   -2.602000    1.944300
H      -0.805900   -1.742000    1.711700
H      -0.239400   -2.871200    0.473100
C       0.948800   -1.778000   -2.136300
H       0.686300   -2.187500   -3.114200
H       1.829100   -1.131500   -2.254000
H       1.219800   -2.605300   -1.468200
O       3.872200   -1.422600   -0.194600
O       3.018800   -0.024900    2.210200
C       2.064100    0.054800    3.259700
H       1.080200   -0.082800    2.814000
H       2.251700   -0.733600    3.996700
H       2.121500    1.031000    3.752400
C       4.351500    0.091900    2.671500
H       5.004600   -0.031400    1.809100
H       4.516900    1.073600    3.126900
H       4.568300   -0.688600    3.408900
C       4.570500   -1.552800   -1.419100
H       4.715300   -0.552900   -1.823700
H       5.544700   -2.023600   -1.250700
H       3.994900   -2.158200   -2.127400
C       3.655200   -2.676500    0.435200
H       4.614000   -3.150500    0.670500
H       3.099200   -2.484500    1.351500
H       3.069900   -3.335400   -0.213800
