17
CHO half chair E(B3LYP-D3BJ(PCM)/SDD/6-311G(d,p))=-309.958532
 C    -0.251283     1.510605     0.263630
 C    -1.399081     0.738350    -0.400757
 C    -1.540522    -0.662905     0.204967
 C     1.013988    -0.760317     0.169929
 C     1.034292     0.712150     0.292166
 H    -0.071667     2.468499    -0.255165
 H    -2.339342     1.301752    -0.286283
 H    -2.421946    -1.177233    -0.211800
 H    -1.728232    -0.560648     1.289769
 C    -0.286244    -1.526570    -0.012192
 H    -0.298093    -2.389740     0.673867
 H    -1.204721     0.658068    -1.483625
 H    -0.517940     1.764972     1.306101
 H     1.870460     1.178226     0.835476
 H     1.847701    -1.325594     0.611258
 H    -0.281401    -1.943871    -1.034592
 O     1.410755     0.073642    -0.923299
3
CO2 E(B3LYP-D3BJ(PCM)/SDD/6-311G(d,p))=-188.643966
 C     0.000000     0.000000     0.000000
 O     0.000000     0.000000     1.163082
 O     0.000000     0.000000    -1.163082
56
BDI1-M E(B3LYP-D3BJ(PCM)/SDD/6-311G(d,p))=-1678.757917
Zn     0.170458    -0.409342    -0.296434
 O     0.469288    -2.320604     0.438681
 C     0.585531    -2.734293    -0.754297
 C     0.831423    -4.196124    -1.024982
 H     1.213091    -4.349881    -2.042068
 H     1.527698    -4.606177    -0.280545
 H    -0.124184    -4.734486    -0.916977
 C     2.957748     0.363665     0.235967
 C     3.756701     0.375265    -0.929391
 C     5.058205    -0.140596    -0.851106
 H     5.686964    -0.131109    -1.745764
 C     5.552680    -0.668090     0.342112
 H     6.570210    -1.064597     0.386151
 C     4.739141    -0.701112     1.475023
 H     5.117968    -1.131938     2.406004
 C     3.430853    -0.197582     1.443180
 C     3.210598     0.895429    -2.236617
 H     3.980945     0.871593    -3.020677
 H     2.360827     0.280720    -2.579086
 H     2.840920     1.930529    -2.157056
 C     2.538030    -0.293954     2.655536
 H     3.095807    -0.672918     3.523972
 O     0.462692    -1.911119    -1.714247
 N     1.613266     0.850608     0.167637
 H     2.096969     0.676702     2.933062
 H     1.699839    -0.985070     2.463618
 C     1.324412     2.120264     0.427809
 C     0.016099     2.667074     0.363058
 C     2.438805     3.068958     0.818467
 H    -0.047148     3.719072     0.621879
 C    -1.199409     2.062161    -0.003710
 H     2.955015     2.712484     1.723126
 H     3.202291     3.118513     0.026930
 H     2.057320     4.080509     1.004568
 C    -2.411766     3.017057     0.009250
 N    -1.389829     0.790523    -0.341238
 F    -3.353844     2.593847     0.878832
 F    -2.100433     4.268215     0.365440
 F    -2.989540     3.094486    -1.205210
 C    -2.673120     0.221985    -0.820430
 C    -2.999837    -1.035820    -0.012129
 H    -3.495094     0.921285    -0.627587
 C    -2.600673     0.009826    -2.336853
 C    -3.307432    -0.894702     1.353010
 C    -3.015064    -2.321990    -0.568904
 H    -3.543827    -0.412629    -2.716272
 H    -1.777660    -0.666945    -2.613123
 C    -3.614844    -2.005564     2.138762
 H    -3.308230     0.102948     1.799680
 C    -3.324585    -3.438008     0.217867
 H    -2.779444    -2.467332    -1.624094
 C    -3.624075    -3.285079     1.572205
 H    -3.853181    -1.872994     3.197347
 H    -3.333063    -4.432713    -0.235933
 H    -3.865479    -4.157031     2.185387
 H    -2.434365     0.976058    -2.834315
73
INT1-M-BDI1 E(B3LYP-D3BJ(PCM)/SDD/6-311G(d,p))=-1988.740682
Zn    -0.046180    -0.405636    -0.715738
 C    -2.446222    -1.361713     0.819324
 C    -3.381391    -1.898320    -0.094900
 C    -4.748380    -1.697448     0.150283
 H    -5.477911    -2.119458    -0.546729
 C    -5.186144    -0.978661     1.262560
 H    -6.255478    -0.837284     1.439176
 C    -4.251240    -0.435234     2.145323
 H    -4.589259     0.139880     3.012136
 C    -2.875023    -0.609466     1.939289
 C    -2.925809    -2.653390    -1.318492
 H    -3.771067    -3.162832    -1.803409
 H    -2.476253    -1.968882    -2.055730
 H    -2.152004    -3.400596    -1.088724
 C    -1.872543     0.014861     2.878724
 H    -2.377153     0.632507     3.635981
 N    -1.045354    -1.528206     0.593889
 H    -1.269838    -0.738804     3.412403
 H    -1.162779     0.650111     2.325592
 C    -0.372613    -2.482749     1.229626
 C     1.036701    -2.619817     1.203696
 C    -1.132576    -3.505792     2.050797
 H     1.414426    -3.492819     1.725270
 C     2.019100    -1.763997     0.671422
 H    -1.646278    -3.028631     2.899574
 H    -1.915372    -3.986402     1.444286
 H    -0.461201    -4.279903     2.442666
 C     3.465997    -2.207046     0.983251
 N     1.820724    -0.653770    -0.028399
 F     4.105397    -1.286067     1.737501
 F     3.539412    -3.362309     1.654860
 F     4.181950    -2.374113    -0.144699
 C     2.906369     0.226058    -0.502259
 C     2.803347     1.616042     0.138271
 H     3.879227    -0.156727    -0.170670
 C     2.949160     0.228301    -2.035474
 C     2.505749     1.730916     1.507919
 C     3.095245     2.791017    -0.572665
 H     3.847214     0.747263    -2.402160
 H     2.062915     0.714244    -2.470960
 C     2.513833     2.972408     2.146963
 H     2.279006     0.831855     2.083725
 C     3.108125     4.036785     0.066075
 H     3.332297     2.744461    -1.636459
 C     2.820355     4.133637     1.429112
 H     2.287060     3.032294     3.214797
 H     3.347857     4.935098    -0.509267
 H     2.834987     5.105249     1.929608
 H     2.980727    -0.808008    -2.397891
 O    -1.004896     1.526061    -0.295935
 C    -2.093367     1.984571    -1.160697
 C    -0.831719     2.740196    -1.065563
 C    -3.349511     2.439626    -0.445064
 H    -2.211073     1.328787    -2.028289
 C    -0.749785     4.011195    -0.255247
 H    -0.110989     2.629060    -1.883842
 C    -3.242538     3.856659     0.144856
 H    -4.191030     2.384764    -1.154611
 H    -3.571194     1.700783     0.342702
 C    -1.874638     4.123297     0.782779
 H     0.241653     4.072514     0.220433
 H    -0.807970     4.853803    -0.968812
 H    -4.049726     4.012731     0.878594
 H    -3.407467     4.599464    -0.657060
 H    -1.853241     5.126208     1.238617
 H    -1.695005     3.402654     1.598385
 O    -0.447050    -0.117166    -2.612708
 C    -0.062416    -1.183428    -3.257969
 O     0.408892    -2.169050    -2.693485
 C    -0.226319    -1.120878    -4.766384
 H     0.053062    -2.077580    -5.225106
 H    -1.266421    -0.867719    -5.023987
 H     0.409182    -0.317279    -5.171813
73
TS1-M-R,R-BDI1 E(B3LYP-D3BJ(PCM)/SDD/6-311G(d,p))=-1988.699376
Zn    -0.068544    -0.159822    -0.078536
 O    -0.159005     0.890011     1.665298
 C    -0.413777     1.984792     2.288214
 C    -0.288591     1.913271     3.803841
 H     0.711724     1.539449     4.070599
 H    -0.458527     2.897750     4.257798
 H    -1.021766     1.192597     4.199255
 C    -2.613225    -1.651889     0.274060
 C    -3.406584    -1.573047    -0.894328
 C    -4.787561    -1.372967    -0.751561
 H    -5.410212    -1.316605    -1.648944
 C    -5.371251    -1.244095     0.509357
 H    -6.448881    -1.086537     0.601711
 C    -4.573217    -1.312555     1.651601
 H    -5.027208    -1.205695     2.640822
 C    -3.188334    -1.514917     1.558595
 C    -2.780742    -1.680322    -2.263736
 H    -3.550704    -1.656529    -3.048689
 H    -2.081186    -0.846259    -2.441047
 H    -2.203497    -2.611253    -2.385766
 C    -2.332938    -1.580769     2.800034
 H    -2.928591    -1.358127     3.697436
 O    -0.748315     3.073544     1.773928
 N    -1.196658    -1.799383     0.146031
 H    -1.885533    -2.579647     2.939640
 H    -1.496836    -0.866813     2.742187
 C    -0.633067    -2.998311     0.145798
 C     0.756825    -3.227729    -0.034175
 C    -1.499424    -4.230413     0.320720
 H     1.054934    -4.268037     0.044015
 C     1.786342    -2.329483    -0.362372
 H    -2.095668    -4.169869     1.243198
 H    -2.219221    -4.314349    -0.508738
 H    -0.893604    -5.144601     0.349900
 C     3.155927    -3.005854    -0.590981
 N     1.691923    -1.009940    -0.493842
 F     4.096460    -2.488776     0.227551
 F     3.145828    -4.325480    -0.368407
 F     3.586045    -2.835348    -1.858028
 C     2.770507    -0.155264    -1.034566
 C     3.052102     1.012037    -0.083716
 H     3.713570    -0.713053    -1.085202
 C     2.421338     0.250678    -2.472257
 C     3.114854     2.346204    -0.512210
 C     3.315951     0.737200     1.269768
 H     3.232997     0.840151    -2.925583
 H     1.488154     0.832920    -2.516473
 C     3.427016     3.376360     0.384120
 H     2.926556     2.595390    -1.557591
 C     3.629092     1.760715     2.164437
 H     3.276723    -0.295829     1.621124
 C     3.683578     3.088497     1.725407
 H     3.472473     4.408706     0.026873
 H     3.834384     1.521216     3.211145
 H     3.927144     3.891908     2.425118
 H     2.287963    -0.655477    -3.080473
 O    -0.872252     1.120174    -1.423402
 C    -0.545814     2.799496    -0.458722
 C    -1.740484     1.962289    -0.678446
 C    -0.283496     4.044977    -1.227973
 H     0.303365     2.361012     0.037929
 C    -2.863133     2.585015    -1.504916
 H    -2.153526     1.489326     0.224034
 C    -1.502121     4.648341    -1.936355
 H     0.180253     4.747452    -0.512829
 H     0.520342     3.808925    -1.949699
 C    -2.361974     3.554653    -2.579022
 H    -3.451990     1.763305    -1.942618
 H    -3.532977     3.120440    -0.808317
 H    -1.165708     5.383723    -2.684574
 H    -2.113187     5.204534    -1.203877
 H    -3.216338     4.002469    -3.111618
 H    -1.771163     3.002494    -3.330325
73
TS1-M-S,S-BDI1 E(B3LYP-D3BJ(PCM)/SDD/6-311G(d,p))=-1988.696141
Zn     0.077106    -0.131617    -0.082707
 O    -0.286144     0.904535     1.616073
 C    -0.932651     1.835282     2.222154
 C    -0.428875     2.166125     3.619677
 H     0.623242     2.483328     3.556014
 H    -1.034371     2.958007     4.078706
 H    -0.458009     1.260591     4.245875
 C    -2.037262    -2.179571     0.283636
 C    -2.819993    -2.291696    -0.889897
 C    -4.211261    -2.411835    -0.756605
 H    -4.822811    -2.509898    -1.658153
 C    -4.819339    -2.408876     0.500219
 H    -5.904932    -2.504091     0.585287
 C    -4.035362    -2.280866     1.647465
 H    -4.509100    -2.270682     2.633087
 C    -2.639903    -2.162532     1.563712
 C    -2.176346    -2.255079    -2.254142
 H    -2.918465    -2.448199    -3.042624
 H    -1.721772    -1.268023    -2.441858
 H    -1.372685    -3.001922    -2.354964
 C    -1.802740    -2.012888     2.810603
 H    -2.440975    -1.896414     3.698550
 O    -1.913750     2.464768     1.775711
 N    -0.626135    -1.995734     0.165052
 H    -1.156157    -2.890557     2.980601
 H    -1.135414    -1.140266     2.737463
 C     0.206471    -3.025932     0.201327
 C     1.613055    -2.919713     0.044040
 C    -0.345505    -4.425292     0.392763
 H     2.151323    -3.855307     0.155004
 C     2.400559    -1.806748    -0.301034
 H    -0.944711    -4.495622     1.312821
 H    -1.019831    -4.687567    -0.437825
 H     0.458470    -5.170404     0.437150
 C     3.895904    -2.137276    -0.501948
 N     1.990899    -0.554829    -0.472566
 F     4.674855    -1.383130     0.303069
 F     4.203576    -3.412463    -0.235734
 F     4.286980    -1.906660    -1.771828
 C     2.831980     0.518904    -1.047745
 C     2.771671     1.766504    -0.163208
 H     3.887346     0.221048    -1.047033
 C     2.434422     0.744855    -2.511772
 C     2.301319     3.006816    -0.616454
 C     3.251667     1.678043     1.155500
 H     3.055034     1.529482    -2.971641
 H     1.374091     1.025296    -2.605214
 C     2.307562     4.128004     0.223528
 H     1.932230     3.113872    -1.637631
 C     3.264496     2.793504     1.992579
 H     3.625969     0.719426     1.522233
 C     2.789402     4.026449     1.529113
 H     1.937921     5.086349    -0.150973
 H     3.650942     2.702958     3.011287
 H     2.799317     4.902474     2.182740
 H     2.591537    -0.185308    -3.076533
 O    -0.946281     0.881141    -1.482976
 C    -1.272329     2.176527    -1.011011
 C    -2.420240     1.571919    -0.306429
 C    -1.631031     3.161813    -2.140151
 H    -0.517802     2.607109    -0.337311
 C    -3.834770     1.770127    -0.686071
 H    -2.211062     0.791906     0.408094
 C    -3.009594     3.803995    -1.945213
 H    -0.848176     3.931732    -2.222301
 H    -1.624523     2.592019    -3.083756
 C    -4.088533     2.721001    -1.865682
 H    -4.343149     0.796024    -0.787592
 H    -4.241816     2.199543     0.253792
 H    -3.224206     4.495917    -2.775546
 H    -3.018502     4.410207    -1.020785
 H    -5.092671     3.163477    -1.770770
 H    -4.088763     2.143295    -2.806121
73
INT2-M-R,R-BDI1 E(B3LYP-D3BJ(PCM)/SDD/6-311G(d,p))=-1988.758807
Zn     0.004684    -0.105239     0.279670
 O    -0.739769    -0.253396     2.397435
 C    -1.211080    -1.262890     2.910156
 C    -0.735277    -1.795812     4.235269
 H     0.078747    -2.513430     4.040323
 H    -1.537395    -2.324190     4.766467
 H    -0.330562    -0.974650     4.840167
 C    -1.793379     1.985865    -0.814047
 C    -1.994416     1.764975    -2.196847
 C    -3.277664     1.956957    -2.728225
 H    -3.439141     1.792229    -3.797140
 C    -4.342660     2.347912    -1.915571
 H    -5.337225     2.492073    -2.345178
 C    -4.132982     2.549836    -0.550906
 H    -4.966663     2.853165     0.088862
 C    -2.864850     2.374321     0.024095
 C    -0.854184     1.316326    -3.077103
 H    -1.177336     1.225983    -4.124053
 H    -0.462246     0.335982    -2.757948
 H    -0.003480     2.015849    -3.043115
 C    -2.656678     2.608581     1.501362
 H    -3.620747     2.727276     2.017286
 O    -2.159800    -2.008930     2.378604
 N    -0.500746     1.741109    -0.255853
 H    -2.068678     3.522959     1.692125
 H    -2.103546     1.782970     1.973184
 C     0.379431     2.728189    -0.114873
 C     1.692425     2.560002     0.385252
 C    -0.006766     4.133752    -0.532121
 H     2.240123     3.484838     0.533872
 C     2.417074     1.379088     0.641980
 H    -0.937171     4.460561    -0.045643
 H    -0.194346     4.168664    -1.617377
 H     0.788440     4.851663    -0.296063
 C     3.869625     1.631017     1.107646
 N     1.977851     0.133370     0.521192
 F     4.114713     1.009275     2.279125
 F     4.146143     2.927079     1.304602
 F     4.771273     1.181445     0.213792
 C     2.859531    -1.060562     0.575163
 H     3.829056    -0.793248     1.006955
 O    -0.701014    -1.791387    -0.148159
 C    -2.005961    -2.249845    -0.068155
 C    -2.796568    -1.656201     1.111904
 C    -2.802289    -2.007404    -1.366762
 H    -1.984877    -3.349548     0.107601
 C    -4.227815    -2.181808     1.201075
 H    -2.795914    -0.556825     1.029337
 C    -4.237745    -2.541098    -1.301010
 H    -2.241419    -2.472657    -2.193144
 H    -2.816685    -0.921566    -1.567826
 C    -4.991496    -1.943297    -0.107065
 H    -4.739800    -1.705379     2.053353
 H    -4.185425    -3.262978     1.420183
 H    -4.771654    -2.319145    -2.239968
 H    -4.220312    -3.642553    -1.206672
 H    -6.004661    -2.370924    -0.027828
 H    -5.120795    -0.857377    -0.264391
 C     2.249022    -2.125503     1.495559
 H     2.916891    -2.998798     1.549594
 H     2.128230    -1.715911     2.510826
 H     1.268728    -2.463291     1.126200
 C     3.145936    -1.599603    -0.830645
 C     2.140474    -2.191109    -1.615974
 C     4.447152    -1.525122    -1.351316
 C     2.437136    -2.681824    -2.891111
 H     1.118246    -2.276787    -1.234054
 C     4.743096    -2.021551    -2.624826
 H     5.240465    -1.068407    -0.755389
 C     3.736673    -2.599934    -3.401654
 H     1.643468    -3.139058    -3.488702
 H     5.764537    -1.954054    -3.009112
 H     3.963805    -2.987635    -4.398419
73
INT2-M-S,S-BDI1 E(B3LYP-D3BJ(PCM)/SDD/6-311G(d,p))=-1988.759676
Zn     0.074260    -0.115709    -0.189167
 O    -0.118360     1.038546     1.651923
 C    -0.367574     2.237217     1.755691
 C     0.376982     3.123856     2.713827
 H     1.369692     3.331519     2.283991
 H    -0.149981     4.070480     2.883724
 H     0.530217     2.583235     3.658094
 C    -2.165062    -1.975939     0.383640
 C    -2.867014    -2.249723    -0.814250
 C    -4.267736    -2.299616    -0.776467
 H    -4.815881    -2.513743    -1.698226
 C    -4.964530    -2.078766     0.412508
 H    -6.056638    -2.119792     0.424855
 C    -4.259959    -1.805439     1.585313
 H    -4.803162    -1.632835     2.518803
 C    -2.857668    -1.749444     1.596385
 C    -2.122768    -2.471267    -2.108258
 H    -2.819610    -2.697928    -2.927969
 H    -1.542665    -1.577777    -2.393155
 H    -1.402858    -3.302727    -2.035763
 C    -2.115135    -1.469588     2.880781
 H    -2.812365    -1.167943     3.676267
 O    -1.289981     2.875829     1.067098
 N    -0.741270    -1.862451     0.338424
 H    -1.573063    -2.360580     3.241893
 H    -1.362642    -0.678112     2.752626
 C     0.032719    -2.913099     0.589830
 C     1.444287    -2.911567     0.481355
 C    -0.607692    -4.232197     0.977498
 H     1.918592    -3.844681     0.766594
 C     2.308053    -1.926876    -0.038054
 H    -1.280002    -4.116343     1.839893
 H    -1.227308    -4.613409     0.150064
 H     0.150245    -4.987817     1.218769
 C     3.769924    -2.404747    -0.192523
 N     1.979875    -0.700254    -0.419160
 F     4.633051    -1.585804     0.445117
 F     3.985586    -3.630236     0.302323
 F     4.136171    -2.445780    -1.489546
 C     2.885237     0.199569    -1.175393
 C     3.036353     1.559595    -0.484900
 H     3.897200    -0.217996    -1.201403
 C     2.402490     0.286915    -2.630124
 C     2.363213     2.711477    -0.920578
 C     3.932132     1.677568     0.592352
 H     3.052983     0.959176    -3.211314
 H     1.368057     0.656496    -2.690654
 C     2.599952     3.949658    -0.312082
 H     1.637231     2.642014    -1.730322
 C     4.166482     2.911203     1.204286
 H     4.462693     0.790522     0.945127
 C     3.506254     4.057088     0.746603
 H     2.073068     4.836842    -0.673783
 H     4.877937     2.980386     2.031662
 H     3.699547     5.027726     1.211451
 H     2.445623    -0.712657    -3.088440
 O    -0.537198     1.257613    -1.315293
 C    -1.680007     2.031912    -1.231059
 C    -2.240136     2.180199     0.196634
 C    -2.803656     1.499292    -2.146851
 H    -1.443394     3.068957    -1.565955
 C    -3.520396     3.013339     0.261569
 H    -2.409747     1.176796     0.622214
 C    -4.079470     2.345821    -2.106718
 H    -2.393526     1.435800    -3.167352
 H    -3.036254     0.466030    -1.834361
 C    -4.604557     2.463570    -0.671556
 H    -3.875002     3.052853     1.304634
 H    -3.269009     4.048780    -0.027211
 H    -4.850667     1.909082    -2.763079
 H    -3.869863     3.356397    -2.503387
 H    -5.493873     3.114050    -0.628454
 H    -4.926904     1.467822    -0.317289
76
TS2-M-R,R-BDI1 E(B3LYP-D3BJ(PCM)/SDD/6-311G(d,p))=-2177.402645
Zn     0.085857    -0.022387    -0.030547
 O    -0.509316     0.029741    -2.402102
 C    -0.832229     1.016827    -3.041513
 C    -0.185270     1.432872    -4.337043
 H     0.288345     2.418375    -4.209406
 H    -0.951423     1.539607    -5.119531
 H     0.566334     0.693753    -4.636667
 C    -1.792363    -2.099362     0.981407
 C    -1.949689    -2.004417     2.384854
 C    -3.233233    -2.165231     2.926308
 H    -3.361899    -2.093864     4.009826
 C    -4.337578    -2.412001     2.110022
 H    -5.330911    -2.529553     2.550499
 C    -4.166291    -2.511835     0.729675
 H    -5.027921    -2.713864     0.086823
 C    -2.900401    -2.363133     0.141979
 C    -0.767445    -1.743804     3.285333
 H    -1.072042    -1.761850     4.341693
 H    -0.305460    -0.766235     3.078245
 H     0.024503    -2.499116     3.151017
 C    -2.738999    -2.517756    -1.351860
 H    -3.706231    -2.404715    -1.863950
 O    -1.800958     1.854712    -2.687683
 N    -0.502582    -1.865544     0.404563
 H    -2.353383    -3.518916    -1.614162
 H    -2.028217    -1.793257    -1.772550
 C     0.316402    -2.876733     0.133540
 C     1.599559    -2.734154    -0.449017
 C    -0.116229    -4.291273     0.465839
 H     2.090691    -3.673349    -0.680615
 C     2.351773    -1.578156    -0.734674
 H    -1.052743    -4.556044    -0.046838
 H    -0.315373    -4.386327     1.544683
 H     0.655245    -5.019839     0.187781
 C     3.729222    -1.879670    -1.370345
 N     2.000947    -0.316259    -0.519135
 F     3.866202    -1.232126    -2.544933
 F     3.924177    -3.178427    -1.629407
 F     4.749650    -1.494956    -0.575142
 C     2.916023     0.836923    -0.702119
 H     3.883923     0.490698    -1.080917
 O    -0.957956     1.612581     0.110452
 C    -2.224718     2.099681    -0.260790
 C    -2.698790     1.516637    -1.597200
 C    -3.292728     1.805426     0.811863
 H    -2.142287     3.198455    -0.382373
 C    -4.074191     2.046062    -2.005531
 H    -2.723742     0.419838    -1.511096
 C    -4.677912     2.336254     0.425440
 H    -2.962121     2.255436     1.758708
 H    -3.339618     0.713180     0.969093
 C    -5.127020     1.773317    -0.926318
 H    -4.359905     1.587768    -2.966238
 H    -3.988657     3.132034    -2.184310
 H    -5.409060     2.083571     1.210523
 H    -4.648712     3.439749     0.371188
 H    -6.093975     2.205458    -1.231976
 H    -5.285516     0.683765    -0.833788
 C     2.357382     1.785835    -1.763970
 H     3.055692     2.616155    -1.946098
 H     2.226661     1.236400    -2.705535
 H     1.387555     2.212985    -1.464578
 C     3.227230     1.504719     0.643568
 C     2.999764     2.866191     0.885584
 C     3.803787     0.735668     1.668692
 C     3.329398     3.442532     2.117790
 H     2.550906     3.498317     0.118349
 C     4.134712     1.307119     2.897044
 H     3.996643    -0.325750     1.501635
 C     3.896820     2.666217     3.128414
 H     3.131841     4.504360     2.285558
 H     4.580821     0.687807     3.679827
 H     4.151314     3.114983     4.092014
 C    -0.241291     2.163523     1.740968
 O     0.401685     1.181885     2.006303
 O    -0.619702     3.252847     1.991686
76
TS2-M-S,S-BDI1 E(B3LYP-D3BJ(PCM)/SDD/6-311G(d,p))=-2177.400794
Zn    -0.476235     0.134549    -0.504716
 O     3.606631    -2.230508    -1.301518
 C     4.082457    -1.239296    -1.807502
 C     4.665117    -1.175422    -3.197785
 H     4.068887    -0.475580    -3.803295
 H     5.690484    -0.777781    -3.159945
 H     4.658909    -2.173948    -3.650689
 C    -1.675557     2.773009     0.218946
 C    -1.511930     3.746147    -0.792992
 C    -1.171125     5.052932    -0.411818
 H    -1.038228     5.811599    -1.188004
 C    -1.002255     5.395172     0.929380
 H    -0.734430     6.418175     1.205132
 C    -1.175955     4.425799     1.917798
 H    -1.046819     4.690938     2.970795
 C    -1.511416     3.105932     1.584538
 C    -1.727419     3.410999    -2.248742
 H    -1.359148     4.220393    -2.895281
 H    -1.228722     2.476797    -2.542265
 H    -2.798987     3.272617    -2.476329
 C    -1.692093     2.066061     2.664017
 H    -1.487192     2.492423     3.656392
 O     4.160417    -0.040665    -1.208912
 N    -1.953645     1.411403    -0.129297
 H    -2.716678     1.658753     2.680178
 H    -1.021059     1.203796     2.520612
 C    -3.210041     0.976250    -0.196542
 C    -3.575463    -0.374218    -0.412427
 C    -4.347790     1.960217    -0.012670
 H    -4.642002    -0.546779    -0.512012
 C    -2.771399    -1.528738    -0.421859
 H    -4.327580     2.390665     1.000776
 H    -4.258467     2.805281    -0.710957
 H    -5.320225     1.475775    -0.164421
 C    -3.567803    -2.849770    -0.509232
 N    -1.447242    -1.577128    -0.340508
 F    -3.465178    -3.558304     0.635808
 F    -4.875251    -2.663425    -0.725865
 F    -3.119197    -3.627882    -1.510178
 C    -0.663722    -2.825644    -0.173743
 C     0.093531    -2.771764     1.158424
 H    -1.341209    -3.683063    -0.089641
 C     0.210552    -3.063947    -1.405725
 C     1.486343    -2.908771     1.245818
 C    -0.641612    -2.620028     2.349363
 H     0.750785    -4.018037    -1.318304
 H     0.961218    -2.273125    -1.543529
 C     2.124173    -2.895885     2.493791
 H     2.094350    -3.013535     0.346595
 C    -0.005124    -2.601950     3.591234
 H    -1.729302    -2.528320     2.301175
 C     1.385694    -2.741615     3.668363
 H     3.210583    -3.010166     2.539853
 H    -0.597158    -2.488657     4.503358
 H     1.887139    -2.735192     4.639721
 H    -0.425663    -3.108881    -2.301093
 O     1.368510     0.562415    -0.761692
 C     2.410455     1.119350     0.004072
 C     3.607308     0.157599     0.106465
 C     1.926308     1.512865     1.406861
 H     2.772597     2.027383    -0.519541
 C     4.725266     0.712686     0.991921
 H     3.251170    -0.809782     0.487212
 C     3.045617     2.073562     2.291882
 H     1.112037     2.246631     1.300975
 H     1.499075     0.612193     1.886155
 C     4.215877     1.089222     2.386797
 H     5.535345    -0.032275     1.053379
 H     5.151933     1.601909     0.495036
 H     2.650475     2.305311     3.294748
 H     3.403711     3.030126     1.869873
 H     5.037591     1.517526     2.984183
 H     3.884072     0.178351     2.917118
 O     0.036402     0.398946    -2.769414
 C     1.149817     0.837629    -2.695851
 O     2.129982     1.322099    -3.118765
76
INT3-M-R,R-BDI1 E(B3LYP-D3BJ(PCM)/SDD/6-311G(d,p))=-2177.4108
Zn    -1.000040     0.014313     0.113810
 O     4.657905     1.681715    -1.737131
 C     5.065388     0.630313    -2.167629
 C     5.934375     0.469244    -3.391376
 H     5.442566    -0.196549    -4.116867
 H     6.119330     1.450647    -3.843797
 H     6.889473    -0.002370    -3.112942
 C     0.359484     2.428402     1.070625
 C     1.408850     2.801804     0.200686
 C     2.629577     3.204417     0.763428
 H     3.453286     3.469520     0.096796
 C     2.805487     3.238882     2.147312
 H     3.762379     3.556852     2.569220
 C     1.764175     2.850799     2.991407
 H     1.907533     2.859865     4.075524
 C     0.532335     2.427590     2.472890
 C     1.239477     2.742001    -1.298097
 H     2.169258     3.034251    -1.804271
 H     0.987482     1.719847    -1.624452
 H     0.429274     3.401591    -1.651943
 C    -0.564141     1.941691     3.388262
 H    -0.276486     2.061246     4.442641
 O     4.798890    -0.567522    -1.606437
 N    -0.866756     1.935195     0.518379
 H    -1.513086     2.480213     3.233765
 H    -0.772556     0.872046     3.215907
 C    -1.891383     2.734288     0.255916
 C    -3.118810     2.290308    -0.306903
 C    -1.775296     4.213172     0.559937
 H    -3.859107     3.071295    -0.447605
 C    -3.511816     1.006518    -0.721702
 H    -1.562309     4.376103     1.627678
 H    -0.934300     4.657148     0.005248
 H    -2.694781     4.750549     0.296790
 C    -4.933388     0.939840    -1.317955
 N    -2.798435    -0.115433    -0.648148
 F    -5.728090     0.121907    -0.594944
 F    -5.548764     2.126279    -1.361881
 F    -4.912992     0.468906    -2.579996
 C    -3.230409    -1.437114    -1.165413
 C    -3.065400    -2.482308    -0.060045
 H    -4.299984    -1.420285    -1.403517
 C    -2.477006    -1.747670    -2.463638
 C    -2.085421    -3.483373    -0.092713
 C    -3.934492    -2.432046     1.044904
 H    -2.763905    -2.736265    -2.853720
 H    -1.385957    -1.731984    -2.316594
 C    -1.972298    -4.408026     0.952125
 H    -1.395825    -3.550514    -0.935566
 C    -3.824702    -3.353474     2.086321
 H    -4.707439    -1.659923     1.081055
 C    -2.839503    -4.346884     2.043240
 H    -1.197634    -5.177876     0.910223
 H    -4.512165    -3.299415     2.934571
 H    -2.750109    -5.068884     2.858869
 H    -2.727700    -0.992481    -3.222269
 O     2.165962    -1.912333     0.517170
 C     3.964772    -0.600292    -0.423419
 C     3.171812    -1.916428    -0.519648
 C     4.820009    -0.524622     0.842285
 H     3.274223     0.251945    -0.469930
 C     4.051156    -3.145113    -0.301119
 H     2.669450    -1.953191    -1.496022
 C     5.709050    -1.761893     1.024291
 H     5.413518     0.402742     0.815842
 H     4.129600    -0.429733     1.697039
 C     4.879619    -3.052692     0.987665
 H     3.412919    -4.043348    -0.300089
 H     4.721513    -3.223686    -1.173315
 H     6.262928    -1.687652     1.974546
 H     6.466251    -1.788602     0.221026
 H     5.534936    -3.935044     1.073575
 H     4.199047    -3.077431     1.855623
 O     0.758353    -0.757558    -0.837356
 C     1.019278    -1.264854     0.292298
 O     0.205120    -1.173934     1.257357
76
INT3-M-S,S-BDI1 E(B3LYP-D3BJ(PCM)/SDD/6-311G(d,p))=-2177.409430
Zn    -1.010808     0.209634    -0.266500
 O     6.087130     0.649962    -1.893000
 C     5.371272     1.167455    -1.072362
 C     5.158555     2.651126    -0.905069
 H     4.089547     2.892269    -1.007401
 H     5.460995     2.959225     0.107696
 H     5.746666     3.193413    -1.654934
 C    -0.224759     2.945126     0.496458
 C     0.205887     3.705386    -0.613804
 C     1.307654     4.557708    -0.450810
 H     1.642961     5.158780    -1.300599
 C     1.976104     4.644428     0.771255
 H     2.829368     5.318274     0.882654
 C     1.559686     3.858992     1.846694
 H     2.094900     3.910249     2.798859
 C     0.463674     2.992465     1.729316
 C    -0.479765     3.578500    -1.952050
 H    -0.042787     4.272364    -2.684300
 H    -0.371784     2.555490    -2.350714
 H    -1.560639     3.785161    -1.893183
 C     0.054757     2.105417     2.879083
 H     0.655844     2.321773     3.773936
 O     4.648646     0.475431    -0.162417
 N    -1.334007     2.052853     0.343761
 H    -1.007181     2.225569     3.147492
 H     0.202169     1.043815     2.618847
 C    -2.575654     2.450830     0.597342
 C    -3.722854     1.630281     0.438100
 C    -2.816170     3.866201     1.079913
 H    -4.659166     2.107141     0.709268
 C    -3.834467     0.314566    -0.044947
 H    -2.254441     4.065593     2.005265
 H    -2.456104     4.595110     0.337337
 H    -3.881437     4.050742     1.265511
 C    -5.283982    -0.209602    -0.126610
 N    -2.842004    -0.486585    -0.421145
 F    -5.444757    -1.312835     0.634348
 F    -6.195004     0.676210     0.290899
 F    -5.615432    -0.537451    -1.390279
 C    -3.018803    -1.825945    -1.030742
 C    -2.181238    -2.851526    -0.262594
 H    -4.058651    -2.156869    -0.924776
 C    -2.721276    -1.744182    -2.532117
 C    -1.159329    -3.603502    -0.857645
 C    -2.471353    -3.074573     1.095759
 H    -2.877925    -2.721175    -3.014373
 H    -1.687199    -1.420366    -2.726942
 C    -0.450273    -4.557831    -0.117363
 H    -0.904568    -3.454283    -1.907616
 C    -1.762029    -4.019875     1.836487
 H    -3.271451    -2.502377     1.571828
 C    -0.747426    -4.769134     1.229886
 H     0.337552    -5.139300    -0.603198
 H    -2.006226    -4.179000     2.890059
 H    -0.194554    -5.515408     1.806209
 H    -3.404852    -1.021379    -3.000245
 O     2.429008    -1.022665    -0.957057
 C     3.292857    -1.470255     0.105605
 C     4.694357    -0.960028    -0.209458
 C     3.256175    -2.996356     0.198198
 H     2.943815    -1.022841     1.047891
 C     5.722825    -1.488052     0.794224
 H     4.975140    -1.263262    -1.229777
 C     4.280917    -3.524417     1.209549
 H     2.235238    -3.308169     0.467080
 H     3.469228    -3.407860    -0.804243
 C     5.691455    -3.018764     0.883693
 H     6.721009    -1.130178     0.497157
 H     5.500993    -1.048145     1.782717
 H     4.257976    -4.626358     1.224234
 H     3.998252    -3.194380     2.225744
 H     6.412790    -3.364420     1.642075
 H     6.021435    -3.449444    -0.078906
 O     0.481654    -0.195924    -1.629076
 C     1.199216    -0.606347    -0.667596
 O     0.751072    -0.619869     0.517921
93
INT1'-M-R,R-BDI1 E(B3LYP-D3BJ(PCM)/SDD/6-311G(d,p))=-2487.3933
Zn     0.801528     0.069556     0.229955
 C     1.474778     2.704465     1.484956
 C     0.300401     3.486134     1.571824
 C     0.401340     4.869949     1.360282
 H    -0.501117     5.482865     1.436738
 C     1.624548     5.468988     1.060307
 H     1.683347     6.549120     0.904047
 C     2.772116     4.681306     0.954561
 H     3.731532     5.145096     0.708240
 C     2.718933     3.294710     1.156740
 C    -1.038160     2.853039     1.859282
 H    -1.787829     3.616743     2.111613
 H    -1.405415     2.301488     0.978546
 H    -0.993501     2.122088     2.679668
 C     3.958720     2.448094     1.001640
 H     4.813982     3.060906     0.681696
 N     1.410938     1.288805     1.675291
 H     4.243478     1.943002     1.939353
 H     3.800558     1.654065     0.254185
 C     1.740176     0.754141     2.847448
 C     1.867286    -0.636641     3.084589
 C     2.010288     1.664059     4.029454
 H     2.096542    -0.898399     4.112046
 C     1.804305    -1.718901     2.187835
 H     2.891924     2.298034     3.848276
 H     1.163852     2.348202     4.193995
 H     2.181692     1.085218     4.945402
 C     2.133973    -3.083338     2.833965
 N     1.517651    -1.671692     0.891881
 F     3.240602    -3.626371     2.280827
 F     2.366141    -3.009626     4.149521
 F     1.126749    -3.961844     2.671323
 C     1.508847    -2.852772     0.005808
 C     2.548784    -2.703471    -1.111252
 H     1.827578    -3.743944     0.559622
 C     0.081956    -3.137865    -0.478268
 C     3.834807    -2.225334    -0.802109
 C     2.300017    -3.122259    -2.427974
 H     0.034341    -4.100896    -1.008032
 H    -0.291789    -2.350632    -1.150051
 C     4.841018    -2.183320    -1.769206
 H     4.052908    -1.897165     0.215923
 C     3.308176    -3.085152    -3.398771
 H     1.315216    -3.498872    -2.707711
 C     4.583844    -2.619199    -3.073700
 H     5.834899    -1.815836    -1.500219
 H     3.091190    -3.426523    -4.414500
 H     5.372795    -2.595526    -3.829809
 H    -0.589935    -3.191353     0.388944
 O     1.695948     1.009661    -1.499157
 C     0.909350     1.958480    -2.294875
 C     1.398770     0.700502    -2.884986
 C     1.583474     3.285529    -2.577953
 H    -0.135184     1.975191    -1.970437
 C     2.589769     0.691651    -3.811134
 H     0.681071    -0.120261    -2.993880
 C     2.619723     3.219315    -3.713475
 H     0.802392     4.025246    -2.816802
 H     2.047436     3.630848    -1.639181
 C     3.466397     1.942753    -3.661419
 H     3.171058    -0.228045    -3.641346
 H     2.194959     0.627851    -4.841924
 H     3.263455     4.112910    -3.677807
 H     2.096754     3.255548    -4.686650
 H     4.225837     1.954430    -4.459541
 H     4.015201     1.895438    -2.705570
 O    -0.920213     0.152043    -0.681628
 C    -1.904878    -0.259148     0.048167
 O    -1.840004    -0.639520     1.210126
 O    -3.081611    -0.221558    -0.637121
 C    -4.266301    -0.651381     0.051249
 C    -5.415492     0.132079    -0.597700
 C    -4.459552    -2.165290    -0.074859
 H    -4.180259    -0.371919     1.111006
 O    -6.572330    -0.112020     0.237044
 C    -5.685228    -0.315492    -2.036109
 H    -5.191997     1.207638    -0.571804
 C    -4.709211    -2.599920    -1.525254
 H    -3.580469    -2.669270     0.355244
 H    -5.324289    -2.440632     0.552624
 C    -7.513237     0.852798     0.317339
 C    -5.886140    -1.833111    -2.145447
 H    -6.552330     0.238559    -2.428725
 H    -4.811683    -0.009987    -2.635919
 H    -4.895271    -3.686213    -1.565148
 H    -3.798613    -2.414941    -2.121221
 O    -7.447832     1.905902    -0.266452
 C    -8.641492     0.426753     1.226395
 H    -6.016860    -2.117326    -3.202931
 H    -6.820239    -2.115835    -1.628776
 H    -8.247107     0.154674     2.217165
 H    -9.368594     1.242350     1.317520
 H    -9.133209    -0.468810     0.815627
93
TS1'-M-R,R-BDI1 E(B3LYP-D3BJ(PCM)/SDD/6-311G(d,p))=-2487.355504
Zn    -1.055309     0.429927     0.220550
 O     0.254953    -1.147617    -0.116907
 C     0.537019    -2.372579     0.103556
 C    -2.910947     0.122851    -2.100767
 C    -4.236216     0.403359    -1.692756
 C    -5.273230    -0.400525    -2.187728
 H    -6.301148    -0.186272    -1.881799
 C    -5.012448    -1.462711    -3.054494
 H    -5.832946    -2.080084    -3.428866
 C    -3.698968    -1.737124    -3.435375
 H    -3.489407    -2.574043    -4.107318
 C    -2.630216    -0.957260    -2.968976
 C    -4.527421     1.521843    -0.722427
 H    -5.610843     1.644680    -0.579920
 H    -4.074787     1.308089     0.260349
 H    -4.118280     2.487271    -1.060843
 C    -1.213717    -1.270741    -3.382287
 H    -1.169949    -2.209249    -3.953372
 O     0.002059    -3.158803     0.905005
 N    -1.841086     0.905253    -1.562326
 H    -0.782419    -0.476261    -4.014967
 H    -0.557076    -1.361638    -2.504500
 C    -1.409808     1.991475    -2.187529
 C    -0.457214     2.897405    -1.648080
 C    -1.984086     2.352008    -3.543840
 H    -0.150229     3.687648    -2.325676
 C     0.028569     3.006138    -0.332693
 H    -1.930134     1.505101    -4.243178
 H    -3.051574     2.608267    -3.447590
 H    -1.461773     3.211352    -3.982600
 C     0.832210     4.298220    -0.067719
 N    -0.162764     2.150401     0.666419
 F     2.027416     4.031535     0.494247
 F     1.086558     5.001687    -1.178848
 F     0.167252     5.123703     0.766931
 C     0.082778     2.476926     2.089799
 C     0.936062     1.395634     2.756823
 H     0.671983     3.398181     2.172163
 C    -1.261291     2.751022     2.776815
 C     0.529994     0.705939     3.909087
 C     2.213401     1.124697     2.235479
 H    -1.112133     3.054630     3.824467
 H    -1.918529     1.867923     2.755591
 C     1.375242    -0.227891     4.522503
 H    -0.449648     0.900561     4.348292
 C     3.058046     0.195316     2.844267
 H     2.564538     1.652068     1.346885
 C     2.640746    -0.487307     3.992604
 H     1.041854    -0.747721     5.425015
 H     4.045192     0.020479     2.411322
 H     3.301594    -1.212448     4.474669
 H    -1.773082     3.574772     2.258318
 O    -2.440198    -0.367012     1.428682
 C    -1.409081    -1.905944     2.121282
 C    -2.471290    -1.750759     1.107546
 C    -1.671736    -2.423895     3.488067
 H    -0.493883    -1.351069     1.989773
 C    -3.805177    -2.427748     1.412398
 H    -2.167193    -1.976468     0.075037
 C    -2.994618    -3.178801     3.664208
 H    -0.792822    -3.042109     3.744583
 H    -1.606956    -1.557015     4.170990
 C    -4.131148    -2.482528     2.907526
 H    -4.584937    -1.896583     0.844054
 H    -3.758583    -3.454645     1.007872
 H    -3.224827    -3.269236     4.737708
 H    -2.882743    -4.207889     3.280367
 H    -5.081279    -3.017076     3.067226
 H    -4.272232    -1.458751     3.295529
 O     1.551944    -2.917693    -0.626135
 C     2.316973    -2.123606    -1.542941
 C     3.452840    -1.439529    -0.763579
 C     2.851417    -3.062389    -2.625930
 H     1.677741    -1.343664    -1.978630
 O     4.068660    -0.522378    -1.702866
 C     4.478286    -2.443269    -0.233784
 H     3.028274    -0.850641     0.059635
 C     3.860490    -4.076968    -2.070656
 H     1.999785    -3.572909    -3.103645
 H     3.332926    -2.437608    -3.396771
 C     4.650560     0.591331    -1.219259
 C     5.008500    -3.373788    -1.333103
 H     5.296306    -1.896457     0.260958
 H     3.973764    -3.037716     0.546020
 H     4.254803    -4.700363    -2.890252
 H     3.338486    -4.756644    -1.376327
 O     4.704182     0.868334    -0.044519
 C     5.213428     1.437485    -2.335574
 H     5.695800    -4.116046    -0.894525
 H     5.602699    -2.784958    -2.054080
 H     4.402389     1.747163    -3.012707
 H     5.707421     2.321156    -1.914782
 H     5.928542     0.850130    -2.931474
93
TS1'-M-S,S-BDI1 E(B3LYP-D3BJ(PCM)/SDD/6-311G(d,p))=-2487.350400
Zn     1.514430     0.322749     0.249667
 O    -0.322804    -0.467428    -0.149379
 C    -1.530955    -0.631843     0.193380
 C     0.955704     2.895565    -1.100390
 C     1.268859     3.966827    -0.230839
 C     0.383577     5.053103    -0.161859
 H     0.623466     5.890539     0.499743
 C    -0.787518     5.078985    -0.921174
 H    -1.466765     5.932733    -0.854596
 C    -1.089236     4.008916    -1.764479
 H    -2.009866     4.023382    -2.354354
 C    -0.232012     2.903105    -1.870340
 C     2.511705     3.929629     0.624146
 H     2.648934     4.881947     1.157077
 H     2.444908     3.122242     1.372471
 H     3.419683     3.740232     0.029677
 C    -0.577570     1.746842    -2.776995
 H    -1.571464     1.887791    -3.226155
 O    -2.148792    -0.092697     1.135256
 N     1.807034     1.749195    -1.127953
 H     0.145879     1.638953    -3.602634
 H    -0.571025     0.792499    -2.227835
 C     2.766635     1.620061    -2.032600
 C     3.651062     0.511708    -2.102347
 C     2.979374     2.718074    -3.056349
 H     4.341943     0.536428    -2.938737
 C     3.803845    -0.576607    -1.225203
 H     2.060658     2.915964    -3.628141
 H     3.241826     3.662481    -2.553563
 H     3.783458     2.461718    -3.757293
 C     4.952920    -1.535473    -1.604972
 N     3.081789    -0.841274    -0.142238
 F     4.498947    -2.796347    -1.765733
 F     5.569147    -1.206065    -2.746730
 F     5.906211    -1.569094    -0.651564
 C     3.429984    -1.874089     0.858125
 C     2.189711    -2.701543     1.203362
 H     4.146659    -2.590164     0.436234
 C     4.111440    -1.205052     2.058710
 C     1.718672    -2.866169     2.514113
 C     1.509508    -3.359920     0.164159
 H     4.414268    -1.952502     2.808155
 H     3.447917    -0.467290     2.536014
 C     0.600598    -3.667306     2.779396
 H     2.225245    -2.374946     3.346121
 C     0.394999    -4.156376     0.424538
 H     1.861147    -3.238702    -0.862900
 C    -0.064534    -4.314693     1.736969
 H     0.252745    -3.785622     3.809209
 H    -0.119369    -4.654323    -0.401008
 H    -0.936241    -4.940824     1.944194
 H     5.017404    -0.684222     1.717931
 O     1.310099     1.021250     2.104905
 C     0.180854     0.465894     2.746824
 C    -0.690248     1.452562     2.070777
 C     0.234120     0.601123     4.280043
 H    -0.034324    -0.573424     2.456262
 C    -1.421876     2.537223     2.751453
 H    -0.631155     1.503524     0.993082
 C    -1.066380     1.171380     4.857034
 H     0.473906    -0.375793     4.726965
 H     1.068197     1.280989     4.519465
 C    -1.322069     2.569100     4.285052
 H    -1.203147     3.506732     2.271061
 H    -2.460380     2.306374     2.430064
 H    -1.006543     1.216632     5.956306
 H    -1.914382     0.504506     4.615517
 H    -2.240571     3.010479     4.702564
 H    -0.493429     3.234611     4.582258
 O    -2.195020    -1.504648    -0.615396
 C    -3.580501    -1.774135    -0.351224
 C    -4.432336    -0.665096    -0.993261
 C    -3.898830    -3.151009    -0.933059
 H    -3.748328    -1.754291     0.734933
 O    -5.784782    -0.893153    -0.528571
 C    -4.376104    -0.700476    -2.521707
 H    -4.106245     0.312625    -0.615881
 C    -3.816010    -3.171474    -2.465634
 H    -3.211378    -3.889156    -0.489620
 H    -4.918819    -3.418095    -0.609472
 C    -6.582430     0.180708    -0.347153
 C    -4.707602    -2.087780    -3.087844
 H    -5.049157     0.073357    -2.923835
 H    -3.351990    -0.414373    -2.815417
 H    -4.101904    -4.167305    -2.843244
 H    -2.768841    -3.005185    -2.770690
 O    -6.239139     1.317424    -0.557773
 C    -7.946599    -0.241246     0.145015
 H    -4.595918    -2.080866    -4.184770
 H    -5.767351    -2.320841    -2.882821
 H    -7.849246    -0.838626     1.064173
 H    -8.561450     0.647040     0.332491
 H    -8.433378    -0.880692    -0.607779
112
BDI1-D-anti-6ring E(B3LYP-D3BJ(PCM)/SDD/6-311G(d,p))=-3357.577225
Zn     1.773747    -0.466988    -0.313854
Zn    -1.782829     0.461932    -0.186739
 F     6.193363     1.656534    -0.730653
 F     5.102025     1.995135    -2.582062
 F     6.491737     0.361926    -2.425666
 F    -4.957207    -2.218375    -2.498372
 F    -6.358142    -0.588364    -2.560221
 F    -6.152538    -1.730779    -0.746153
 O     1.048313    -0.332235     1.550514
 O    -1.026409     0.523728     1.622222
 O    -0.076197    -0.021991    -1.218746
 O     1.211592    -0.468293    -2.956863
 N     3.357592     0.717026    -0.646147
 N     2.655025    -2.267456    -0.449040
 N    -3.313842    -0.768290    -0.608737
 N    -2.667012     2.229771    -0.576766
 C     0.051987     0.132550     2.161880
 C     0.119610     0.196734     3.671898
 H    -0.469099     1.043571     4.048100
 H     1.160233     0.267722     4.010763
 H    -0.328830    -0.728555     4.068678
 C     0.109976    -0.173614    -2.521341
 C    -1.098755    -0.008300    -3.418137
 H    -0.776769     0.056867    -4.464440
 H    -1.693378     0.875474    -3.148826
 H    -1.753073    -0.885891    -3.300428
 C     5.554963     1.037785    -1.749548
 C     4.403102     0.147347    -1.232908
 C     4.623312    -1.227004    -1.426638
 H     5.550817    -1.482799    -1.927812
 C     3.866495    -2.341876    -0.989180
 C     4.538913    -3.694325    -1.133132
 H     4.685273    -4.157258    -0.144400
 H     5.517327    -3.600904    -1.620220
 H     3.920032    -4.392191    -1.715167
 C     3.275804     2.161378    -0.343266
 H     4.208847     2.663332    -0.623848
 C     3.149735     2.386726     1.168182
 C     4.138066     1.856035     2.015820
 H     4.951280     1.266852     1.586119
 C     4.103122     2.080392     3.392502
 H     4.886560     1.661814     4.030055
 C     3.074322     2.845467     3.954448
 H     3.047387     3.027308     5.032103
 C     2.085919     3.376400     3.124169
 H     1.275444     3.976577     3.546057
 C     2.122314     3.148496     1.742604
 H     1.335564     3.580313     1.122466
 C     2.169008     2.801177    -1.180182
 H     2.359776     2.605530    -2.244562
 H     2.135285     3.889558    -1.025944
 H     1.181255     2.391805    -0.925653
 C     2.023829    -3.453069     0.045445
 C     1.249132    -4.262381    -0.817076
 C     0.619546    -5.399118    -0.283958
 H     0.020970    -6.031103    -0.946504
 C     0.748679    -5.733394     1.062955
 H     0.250710    -6.621922     1.459391
 C     1.521450    -4.928046     1.902204
 H     1.635112    -5.192153     2.957478
 C     2.168987    -3.784185     1.415665
 C     1.120201    -3.955258    -2.290039
 H     1.953490    -4.398689    -2.864198
 H     1.140061    -2.877653    -2.500805
 H     0.192169    -4.382121    -2.698752
 C     3.016178    -2.936153     2.331797
 H     4.058517    -2.868397     1.978378
 H     3.033671    -3.357416     3.347617
 H     2.631261    -1.906349     2.386390
 C    -5.461392    -1.198303    -1.776127
 C    -4.341220    -0.256960    -1.277047
 C    -4.566840     1.096974    -1.582873
 H    -5.475059     1.302134    -2.139781
 C    -3.855531     2.252307    -1.170459
 C    -4.552899     3.578187    -1.408334
 H    -3.905475     4.292204    -1.937033
 H    -4.810500     4.048186    -0.445754
 H    -5.477024     3.442247    -1.983552
 C    -3.246937    -2.184116    -0.172061
 H    -4.190041    -2.692440    -0.401767
 C    -3.124985    -2.260511     1.353401
 C    -2.079314    -2.930946     2.002454
 H    -1.275317    -3.396741     1.431518
 C    -2.051153    -3.027074     3.399711
 H    -1.229507    -3.563428     3.881688
 C    -3.063051    -2.450260     4.169047
 H    -3.041633    -2.529424     5.259124
 C    -4.109704    -1.774237     3.531197
 H    -4.911752    -1.323193     4.121507
 C    -4.138807    -1.684187     2.139419
 H    -4.969070    -1.169555     1.649539
 C    -2.153470    -2.925663    -0.940593
 H    -2.373176    -2.886993    -2.017034
 H    -2.113905    -3.982917    -0.642185
 H    -1.157934    -2.491375    -0.772592
 C    -2.090642     3.452661    -0.098795
 C    -2.325142     3.846441     1.239751
 C    -1.726974     5.027365     1.703515
 H    -1.905941     5.339971     2.736056
 C    -0.920777     5.805298     0.871857
 H    -0.464053     6.723072     1.250409
 C    -0.703841     5.407144    -0.447263
 H    -0.077986     6.016907    -1.104697
 C    -1.278741     4.232044    -0.954161
 C    -3.199488     3.022728     2.152767
 H    -3.314647     3.514921     3.129311
 H    -2.765898     2.023914     2.318164
 H    -4.207486     2.870682     1.733010
 C    -1.035015     3.825941    -2.386942
 H    -0.376707     4.546932    -2.891851
 H    -1.969725     3.763055    -2.967739
 H    -0.558283     2.836888    -2.450395
112
BDI1-D-syn-6ring E(B3LYP-D3BJ(PCM)/SDD/6-311G(d,p))=-3357.568951
Zn     1.983206     0.108450     0.115185
 F     5.380785    -2.971541     1.784066
 F     4.739854    -3.868830    -0.087875
 O     0.146702    -0.027936    -0.900272
 N     3.459984     1.416870    -0.289878
 N     3.051448    -1.566670     0.497184
 C     0.454949    -0.309139    -2.154060
 C    -0.685742    -0.485175    -3.129171
 H    -0.288826    -0.628071    -4.140998
 H    -1.287299    -1.361173    -2.843909
 H    -1.356972     0.386614    -3.110649
 C     4.349949    -1.511737     0.202588
 C     5.244010    -2.751656     0.456619
 C     2.444718    -2.762537     1.115646
 H     3.208722    -3.305321     1.688386
 C     1.871383    -3.767529     0.107600
 C     1.422408    -5.014482     0.576639
 H     1.489547    -5.250503     1.642825
 C     0.908041    -5.972788    -0.298778
 H     0.571979    -6.937863     0.090066
 C     0.834638    -5.703380    -1.669696
 H     0.436474    -6.452749    -2.358732
 C     1.289562    -4.472926    -2.147779
 H     1.253776    -4.252996    -3.218265
 C     1.807559    -3.514281    -1.268227
 H     2.175646    -2.568778    -1.666248
 C     1.392913    -2.333022     2.148744
 H     0.982277    -3.212048     2.666033
 H     0.554677    -1.800286     1.678573
 C    -2.381216     3.147847     0.019150
 C    -1.406777     3.994248    -0.551935
 C    -1.076885     5.182231     0.116582
 H    -0.316931     5.838149    -0.314827
 C    -1.692486     5.523601     1.320749
 H    -1.423597     6.452816     1.829479
 C    -2.648877     4.672303     1.876625
 H    -3.130723     4.936809     2.822189
 C    -3.007513     3.472870     1.244498
 C    -0.730220     3.625441    -1.848326
 H    -0.025076     4.407426    -2.157643
 H    -0.161644     2.687482    -1.746585
 H    -1.453723     3.472447    -2.665751
 C    -4.020768     2.545818     1.869575
 H    -4.439362     2.984807     2.786734
 O     1.092842     0.876027     1.776172
 C     3.250114     2.834573    -0.368194
 C     4.692182     0.947738    -0.442871
 O     1.627101    -0.420629    -2.486728
 C     5.071783    -0.408833    -0.276824
 F     6.484485    -2.620991    -0.033233
 N    -2.696932     1.903015    -0.613377
 H    -4.859677     2.324400     1.190153
 H    -3.563642     1.578186     2.132662
 C    -0.040461     0.903858     2.320823
 C     2.995118     3.448640    -1.615877
 C     3.321233     3.604069     0.818927
 C     5.824822     1.903712    -0.770907
 H     6.119586    -0.600086    -0.479521
 C    -3.693830     1.820812    -1.481204
 C    -0.148052     1.482633     3.716516
 O    -1.122477     0.499095     1.796976
 C     2.811305     4.840289    -1.651413
 C     2.968205     2.655010    -2.899417
 C     3.123458     4.989119     0.734041
 C     3.634564     2.960248     2.147035
 H     5.607380     2.490493    -1.674489
 H     5.966152     2.629996     0.044783
 H     6.767307     1.363002    -0.920191
 C    -4.173881     0.594298    -2.015628
 C    -4.419363     3.076649    -1.920956
 H    -0.480939     2.530034     3.626649
 H     0.820920     1.464310     4.231132
 H    -0.909710     0.940206     4.293163
 H     2.624104     5.322563    -2.615263
 C     2.871807     5.609226    -0.490352
 H     2.464222     3.220743    -3.697216
 H     2.472794     1.681691    -2.785973
 H     3.990002     2.436612    -3.258078
 H     3.178985     5.588032     1.647297
 H     2.890745     2.189399     2.397217
 H     4.619324     2.463334     2.139029
 H     3.647270     3.711647     2.950052
 H    -4.899344     0.693876    -2.816922
 C    -3.963989    -0.710014    -1.538714
 H    -5.011498     3.481921    -1.084386
 H    -3.717289     3.868899    -2.217520
 H    -5.102709     2.869260    -2.754156
 H     2.729061     6.691987    -0.539045
 C    -4.856142    -1.773814    -2.215709
 N    -3.108570    -1.090417    -0.593181
 F    -5.810020    -2.237862    -1.379255
 F    -5.493005    -1.314080    -3.299611
 F    -4.125186    -2.830601    -2.621113
 C    -3.187677    -2.401546     0.098028
 C    -3.573337    -2.174416     1.565255
 H    -4.001151    -3.001256    -0.325116
 C    -1.900216    -3.192696    -0.112995
 C    -4.860474    -1.688425     1.858078
 C    -2.707151    -2.441905     2.633445
 H    -1.941611    -4.159108     0.409871
 H    -1.012502    -2.654237     0.247074
 C    -5.265790    -1.471510     3.175517
 H    -5.555508    -1.485492     1.039716
 C    -3.110936    -2.226886     3.956575
 H    -1.703892    -2.823932     2.444083
 C    -4.389333    -1.740122     4.233302
 H    -6.273134    -1.098714     3.379247
 H    -2.418758    -2.445437     4.774168
 H    -4.705469    -1.575095     5.266575
Zn    -1.715441     0.240755    -0.054049
 H     1.844106    -1.669546     2.900828
 H    -1.755685    -3.395994    -1.182937
129
INT1-D-anti-BDI1 E(B3LYP-D3BJ(PCM)/SDD/6-311G(d,p))=-3667.536137
Zn    -2.505790     0.222652    -0.371946
 F    -4.168459    -3.575738    -2.648083
 F    -5.901928    -3.146163    -1.404139
 O    -0.557696     0.081499    -0.774948
 N    -3.557156     1.585691    -1.382430
 N    -3.555921    -1.422321    -0.793894
 C     0.196153    -0.378337    -1.682115
 C    -0.390738    -0.837517    -3.006807
 H    -0.193086    -1.914117    -3.125680
 H    -1.470761    -0.656892    -3.078804
 H     0.127510    -0.325608    -3.831593
 C    -4.389257    -1.342701    -1.825491
 C    -5.076448    -2.629877    -2.336719
 C    -3.312911    -2.662199    -0.022981
 H    -3.936033    -3.475327    -0.413405
 C    -3.762687    -2.490128     1.432425
 C    -3.021540    -2.999091     2.509843
 H    -2.053347    -3.471227     2.338310
 C    -3.510173    -2.920487     3.818986
 H    -2.915116    -3.326597     4.641001
 C    -4.745310    -2.323342     4.076873
 H    -5.126308    -2.262313     5.099393
 C    -5.489817    -1.802945     3.012922
 H    -6.459674    -1.334347     3.199797
 C    -5.003460    -1.887906     1.707160
 H    -5.603301    -1.492860     0.884828
 C    -1.859836    -3.110241    -0.198920
 H    -1.683221    -4.087414     0.270983
 H    -1.143897    -2.393912     0.230977
 C     2.764757    -3.377726     0.004849
 C     2.483552    -3.992574    -1.238571
 C     1.642395    -5.114466    -1.259312
 H     1.427268    -5.598376    -2.216382
 C     1.085899    -5.619878    -0.083501
 H     0.440096    -6.501248    -0.115874
 C     1.356727    -4.992352     1.133040
 H     0.921193    -5.383657     2.057077
 C     2.188078    -3.863938     1.200746
 C     3.069594    -3.446719    -2.517759
 H     2.728297    -4.030046    -3.385600
 H     2.775668    -2.395145    -2.663439
 H     4.171971    -3.468422    -2.513260
 C     2.452216    -3.184654     2.521247
 H     1.967116    -3.726502     3.346021
 O     1.496929     0.968631     3.576595
 C    -3.390579     2.983865    -1.121611
 C    -4.444433     1.176322    -2.282272
 O     1.444936    -0.480539    -1.564590
 C    -4.756968    -0.184182    -2.534341
 F    -5.814437    -2.437093    -3.436034
 N     3.610045    -2.226236     0.030478
 H     3.529300    -3.121467     2.746530
 H     2.072047    -2.151154     2.513568
 C     2.294728     0.654066     2.699061
 C    -4.182504     3.596623    -0.123573
 C    -2.411451     3.717973    -1.828249
 C    -5.207597     2.201119    -3.097721
 H    -5.448822    -0.342253    -3.354926
 C     4.924712    -2.369449     0.120829
 C     3.796851     0.793625     2.934082
 O     1.921173     0.185822     1.540479
 C    -3.994335     4.962701     0.133362
 C    -5.193702     2.799010     0.662858
 C    -2.258353     5.082161    -1.539033
 C    -1.540804     3.049259    -2.863418
 H    -5.842855     2.817656    -2.442653
 H    -4.523517     2.896249    -3.606847
 H    -5.847269     1.718140    -3.846554
 C     5.856483    -1.307521    -0.021697
 C     5.515936    -3.747658     0.352671
 H     4.212545     1.540310     2.240520
 H     4.314821    -0.157904     2.734709
 H     3.991596     1.110925     3.966587
 H    -4.605383     5.445883     0.900782
 C    -3.044460     5.705188    -0.569058
 H    -5.718421     3.439219     1.386227
 H    -4.705389     1.983057     1.220134
 H    -5.953101     2.331110     0.014999
 H    -1.508751     5.659838    -2.086581
 H    -0.957100     2.230268    -2.414683
 H    -2.131596     2.604071    -3.680629
 H    -0.837134     3.766395    -3.309373
 H     6.890405    -1.587688     0.150479
 C     5.654074     0.000581    -0.499263
 H     5.045311    -4.244830     1.213887
 H     5.333641    -4.396943    -0.518438
 H     6.598923    -3.693041     0.520410
 H    -2.913018     6.769113    -0.357039
 C     6.966437     0.759088    -0.800402
 N     4.490687     0.599571    -0.723619
 F     7.020118     1.940960    -0.148276
 F     8.067135     0.086761    -0.441999
 F     7.091002     1.022104    -2.118162
 C     4.360785     1.872564    -1.470493
 C     3.507186     2.874375    -0.691309
 H     5.338637     2.353489    -1.577065
 C     3.858843     1.581130    -2.891506
 C     2.148563     3.091877    -0.958650
 C     4.114130     3.630109     0.327297
 H     3.716271     2.517815    -3.453120
 H     2.912450     1.022270    -2.881295
 C     1.415886     4.036117    -0.229670
 H     1.650326     2.525421    -1.746376
 C     3.386510     4.570341     1.058761
 H     5.174635     3.478971     0.542192
 C     2.031224     4.777058     0.781583
 H     0.359099     4.195863    -0.456808
 H     3.880194     5.147782     1.844759
 H     1.458963     5.515817     1.348537
Zn     2.826804    -0.357003    -0.076082
 H     4.604194     0.970257    -3.422023
 H    -1.639715    -3.219416    -1.269853
 O    -2.201058     0.944105     1.501870
 C    -1.144467     0.486254     2.455699
 C    -1.042343     1.803382     1.837222
 C    -1.615101     0.313324     3.882655
 H    -0.514218    -0.290311     2.019448
 C    -1.361184     3.054538     2.611005
 H    -0.338924     1.896433     1.005891
 C    -1.630151     1.628871     4.676297
 H    -0.942794    -0.407604     4.369902
 H    -2.616698    -0.146748     3.858538
 C    -2.210766     2.789745     3.861143
 H    -1.837204     3.792845     1.944430
 H    -0.382209     3.472015     2.904796
 H    -2.198993     1.490689     5.610452
 H    -0.592172     1.871583     4.956705
 H    -2.253463     3.705737     4.472895
 H    -3.250193     2.561858     3.565573
129
INT1-D-syn-BDI1 E(B3LYP-D3BJ(PCM)/SDD/6-311G(d,p))=-3667.534882
Zn     2.863353     0.144447     0.479543
 F     6.639523    -2.515508     1.262860
 F     6.970416    -2.288546    -0.875032
 O     0.996776     0.088498    -0.266872
 N     3.825398     1.845562    -0.085186
 N     4.367299    -1.152581     0.060356
 C     0.405799     0.034328    -1.378867
 C     1.179403     0.045149    -2.677346
 H     1.241021     1.089513    -3.023119
 H     2.196219    -0.344793    -2.551688
 H     0.646517    -0.535307    -3.440428
 C     5.587509    -0.649155     0.194447
 C     6.797538    -1.607509     0.280826
 C     4.090960    -2.596288    -0.109210
 H     5.030102    -3.155960    -0.182574
 C     3.388058    -2.845707    -1.447961
 C     2.099634    -3.388386    -1.542888
 H     1.535634    -3.618201    -0.638780
 C     1.519204    -3.651244    -2.790415
 H     0.514212    -4.079404    -2.838303
 C     2.219985    -3.375757    -3.965783
 H     1.770363    -3.587814    -4.939306
 C     3.506912    -2.830236    -3.885386
 H     4.069348    -2.616266    -4.798295
 C     4.081944    -2.569146    -2.640640
 H     5.092874    -2.158086    -2.587627
 C     3.354863    -3.143349     1.116741
 H     3.173312    -4.223685     1.007036
 H     2.390708    -2.645799     1.300096
 C    -4.244734     2.014201    -1.527149
 C    -3.568475     2.794069    -2.493464
 C    -3.764756     4.183545    -2.485538
 H    -3.247865     4.794641    -3.230680
 C    -4.605145     4.789888    -1.551247
 H    -4.747516     5.873477    -1.563053
 C    -5.260234     4.007161    -0.599330
 H    -5.915786     4.479479     0.137581
 C    -5.089308     2.615802    -0.565160
 C    -2.667176     2.151441    -3.519217
 H    -2.148331     2.915456    -4.116180
 H    -1.914974     1.500477    -3.048344
 H    -3.235512     1.514230    -4.218526
 C    -5.782465     1.780455     0.483308
 H    -6.367054     2.413979     1.165903
 O     2.697789     0.192711     2.436873
 C     3.120167     3.016273    -0.493597
 C     5.146964     1.864461     0.044300
 O    -0.857731     0.019055    -1.486105
 C     5.942962     0.712437     0.258432
 F     7.956951    -0.984399     0.525907
 N    -4.032351     0.601215    -1.473167
 H    -6.470886     1.042289     0.039570
 H    -5.055155     1.208627     1.081461
 C     1.921821    -0.518113     3.184782
 C     3.044389     3.340159    -1.870562
 C     2.460526     3.816205     0.471498
 C     5.892930     3.182159    -0.054047
 H     6.997445     0.913109     0.415905
 C    -4.838126    -0.230636    -2.121706
 C     2.259273    -0.454401     4.670839
 O     0.976304    -1.203038     2.780509
 C     2.281480     4.450793    -2.262743
 C     3.793637     2.538783    -2.908611
 C     1.719315     4.923131     0.032901
 C     2.584732     3.514792     1.944356
 H     5.896181     3.556321    -1.089904
 H     5.410456     3.957427     0.559240
 H     6.935797     3.070364     0.268706
 C    -4.765372    -1.644144    -2.026059
 C    -5.930126     0.328880    -3.011788
 H     1.546673    -1.043315     5.262837
 H     2.259302     0.592613     5.012730
 H     3.278756    -0.839314     4.831556
 H     2.215020     4.699124    -3.326014
 C     1.618827     5.239028    -1.322997
 H     3.357794     2.682275    -3.908534
 H     3.799042     1.465120    -2.677864
 H     4.851175     2.850327    -2.971481
 H     1.222097     5.553540     0.775842
 H     2.305040     2.478745     2.188457
 H     3.626549     3.627675     2.289963
 H     1.962890     4.201745     2.537273
 H    -5.430199    -2.178161    -2.696989
 C    -4.039613    -2.447728    -1.127511
 H    -6.668995     0.882540    -2.411050
 H    -5.523064     1.044816    -3.741131
 H    -6.453310    -0.470476    -3.551151
 H     1.030850     6.102341    -1.644756
 C    -4.351098    -3.956788    -1.247629
 N    -3.158488    -2.042832    -0.218419
 F    -4.969904    -4.427183    -0.144371
 F    -5.146109    -4.252525    -2.283361
 F    -3.222186    -4.672236    -1.415811
 C    -2.580000    -2.918132     0.827540
 C    -3.050423    -2.465646     2.215376
 H    -2.965488    -3.937953     0.715248
 C    -1.063308    -3.002526     0.656725
 C    -4.432355    -2.390098     2.471844
 C    -2.159155    -2.191061     3.263522
 H    -0.633318    -3.719739     1.371174
 H    -0.553233    -2.041546     0.820793
 C    -4.912891    -2.057003     3.738693
 H    -5.141165    -2.612342     1.671198
 C    -2.644508    -1.866615     4.537853
 H    -1.078918    -2.204650     3.106382
 C    -4.016768    -1.798241     4.782668
 H    -5.990891    -2.010903     3.915660
 H    -1.932869    -1.662910     5.342483
 H    -4.389405    -1.547983     5.779567
Zn    -2.516710    -0.176552    -0.421969
 H     3.980722    -2.992923     2.007942
 H    -0.840429    -3.353310    -0.360924
 O    -2.244776     1.154087     1.125733
 C    -1.194539     1.235337     2.157065
 C    -1.292610     2.261766     1.104443
 C    -1.702915     1.507347     3.558193
 H    -0.442469     0.447672     2.041010
 C    -1.881796     3.621479     1.383281
 H    -0.586607     2.196404     0.271049
 C    -1.996307     2.991797     3.829246
 H    -0.957051     1.121292     4.270533
 H    -2.606381     0.895472     3.711235
 C    -2.730469     3.658701     2.661280
 H    -2.462025     3.952568     0.506622
 H    -1.028520     4.317014     1.473372
 H    -2.579575     3.087837     4.759189
 H    -1.045439     3.527659     4.005055
 H    -2.975055     4.704828     2.906008
 H    -3.690988     3.146547     2.483040
129
TS1-D-anti-RR-BDI1 E(B3LYP-D3BJ(PCM)/SDD/6-311G(d,p))=-3667.525509
Zn    -2.376143     0.393713    -0.294975
 F    -3.934506    -3.156205    -2.899789
 F    -5.816842    -2.771182    -1.882135
 O    -0.435441     0.084779    -0.753298
 N    -3.228022     1.862156    -1.363184
 N    -3.549501    -1.137558    -0.848307
 C     0.232305    -0.502608    -1.650066
 C    -0.476957    -1.002684    -2.895936
 H    -1.117122    -0.211772    -3.314280
 H     0.240298    -1.345947    -3.651048
 H    -1.142202    -1.837090    -2.623728
 C    -4.222942    -0.977266    -1.984490
 C    -4.869957    -2.211211    -2.653384
 C    -3.624246    -2.370099    -0.031471
 H    -3.840723    -3.235487    -0.668778
 C    -4.738331    -2.302884     1.017553
 C    -5.639547    -3.369879     1.146160
 H    -5.568903    -4.219371     0.461565
 C    -6.634953    -3.358263     2.128123
 H    -7.327932    -4.200117     2.207547
 C    -6.747800    -2.271568     2.998726
 H    -7.527542    -2.257175     3.764667
 C    -5.855130    -1.201622     2.880344
 H    -5.932378    -0.346578     3.557399
 C    -4.857966    -1.217649     1.900842
 H    -4.163144    -0.377312     1.835531
 C    -2.268749    -2.651742     0.625943
 H    -2.321942    -3.574882     1.220339
 H    -1.975331    -1.839953     1.307300
 C     2.411688    -3.497614     0.427717
 C     2.036857    -4.233077    -0.721333
 C     1.054790    -5.225929    -0.591030
 H     0.764175    -5.802575    -1.473793
 C     0.451430    -5.486584     0.639894
 H    -0.307779    -6.268317     0.724729
 C     0.818646    -4.741221     1.760676
 H     0.343817    -4.938204     2.725988
 C     1.793614    -3.736178     1.676404
 C     2.672589    -3.951363    -2.060806
 H     2.255779    -4.608823    -2.837652
 H     2.503546    -2.905102    -2.361328
 H     3.764452    -4.103526    -2.043436
 C     2.168702    -2.926818     2.893189
 H     1.595493    -3.251828     3.773410
 O     1.445843     1.670314     3.071885
 C    -2.973089     3.231050    -1.035778
 C    -4.046508     1.548483    -2.358160
 O     1.478208    -0.700249    -1.574365
 C    -4.410685     0.218309    -2.699170
 F    -5.447914    -1.938504    -3.830213
 N     3.398286    -2.470043     0.302802
 H     3.240069    -3.017627     3.137451
 H     1.973683    -1.855911     2.727577
 C     2.287297     1.015252     2.431746
 C    -3.773843     3.868468    -0.060549
 C    -1.893915     3.908479    -1.647736
 C    -4.668346     2.649962    -3.193765
 H    -4.992492     0.129889    -3.610910
 C     4.685296    -2.761231     0.433941
 C     3.738609     1.040004     2.886449
 O     1.981952     0.326584     1.393130
 C    -3.489632     5.201398     0.271501
 C    -4.894817     3.126608     0.623580
 C    -1.647019     5.241438    -1.286291
 C    -1.019275     3.211751    -2.660764
 H    -5.353213     3.252913    -2.576155
 H    -3.906989     3.343800    -3.579061
 H    -5.236920     2.238565    -4.037014
 C     5.741892    -1.847519     0.182533
 C     5.098745    -4.162134     0.843477
 H     4.296127     1.733368     2.236739
 H     4.203202     0.047628     2.789388
 H     3.811189     1.396796     3.921883
 H    -4.107577     5.703276     1.021326
 C    -2.438459     5.888634    -0.336639
 H    -5.430856     3.784350     1.322773
 H    -4.503117     2.267103     1.191572
 H    -5.629255     2.724983    -0.093175
 H    -0.819045     5.775046    -1.761056
 H    -0.560059     2.309140    -2.228279
 H    -1.589281     2.882582    -3.545293
 H    -0.213802     3.873678    -3.008920
 H     6.731797    -2.236671     0.396320
 C     5.710419    -0.577222    -0.423303
 H     4.566777    -4.486884     1.749801
 H     4.838906    -4.885762     0.054606
 H     6.179441    -4.221706     1.023193
 H    -2.233229     6.927786    -0.067609
 C     7.112424    -0.017504    -0.755379
 N     4.635355     0.136923    -0.737134
 F     7.307115     1.194458    -0.192969
 F     8.115251    -0.792636    -0.325056
 F     7.282709     0.122966    -2.086288
 C     4.682141     1.365899    -1.566438
 C     4.012958     2.538464    -0.848605
 H     5.718062     1.678289    -1.725830
 C     4.098246     1.070094    -2.955716
 C     2.634601     2.787565    -0.925141
 C     4.805498     3.412227    -0.084494
 H     4.084768     1.984688    -3.569111
 H     3.077074     0.667874    -2.896536
 C     2.064250     3.875071    -0.254614
 H     1.992001     2.130691    -1.513369
 C     4.240375     4.501951     0.582775
 H     5.881161     3.234215    -0.015565
 C     2.864616     4.736496     0.500331
 H     0.988398     4.052588    -0.326248
 H     4.877743     5.171500     1.166398
 H     2.418130     5.587968     1.020238
Zn     2.854290    -0.574051    -0.105735
 H     4.724130     0.320747    -3.463490
 H    -1.476286    -2.778072    -0.126025
 O    -2.159211     0.985460     1.573952
 C    -0.570308     1.775121     2.062428
 C    -1.181023     0.528313     2.513960
 C    -0.891688     3.086578     2.708778
 H    -0.006056     1.721787     1.134621
 C    -1.679170     0.460082     3.947299
 H    -0.650947    -0.380501     2.195908
 C    -1.259765     2.943042     4.192437
 H    -0.018005     3.742040     2.580764
 H    -1.713886     3.549149     2.136754
 C    -2.251188     1.797860     4.435228
 H    -2.425346    -0.347454     4.030820
 H    -0.817450     0.170449     4.573675
 H    -1.670682     3.895996     4.563984
 H    -0.334178     2.746691     4.758026
 H    -2.493312     1.726943     5.508352
 H    -3.199681     2.006387     3.910887
129
TS1-D-anti-SS-BDI1 E(B3LYP-D3BJ(PCM)/SDD/6-311G(d,p))=-3667.520133
Zn    -2.388586     0.406305    -0.292719
 F    -3.722438    -3.418824    -2.620911
 F    -5.655382    -3.019032    -1.709269
 O    -0.430096     0.119842    -0.732574
 N    -3.280940     1.744149    -1.495596
 N    -3.481555    -1.214942    -0.745383
 C     0.245632    -0.463794    -1.622749
 C    -0.448320    -1.030027    -2.848301
 H    -1.305742    -0.411357    -3.146990
 H     0.257446    -1.137942    -3.681672
 H    -0.838168    -2.030361    -2.597943
 C    -4.123994    -1.180376    -1.909065
 C    -4.697761    -2.491952    -2.491484
 C    -3.518449    -2.380425     0.168510
 H    -3.723283    -3.298167    -0.394009
 C    -4.627051    -2.248700     1.217065
 C    -5.568408    -3.276919     1.370934
 H    -5.527069    -4.146968     0.710691
 C    -6.565796    -3.200782     2.348364
 H    -7.289751    -4.013913     2.448397
 C    -6.639687    -2.087501     3.188670
 H    -7.420213    -2.023034     3.951282
 C    -5.706053    -1.056049     3.045223
 H    -5.751984    -0.181181     3.699543
 C    -4.707101    -1.135513     2.070736
 H    -3.981928    -0.322740     1.988506
 C    -2.148370    -2.577529     0.827029
 H    -2.174608    -3.449100     1.497175
 H    -1.863245    -1.702808     1.429312
 C     2.572873    -3.500927     0.207460
 C     2.250356    -4.143800    -1.010965
 C     1.301086    -5.176107    -0.993925
 H     1.049552    -5.679920    -1.931511
 C     0.681045    -5.566529     0.193609
 H    -0.053428    -6.375926     0.189403
 C     1.001770    -4.916774     1.385818
 H     0.515747    -5.217197     2.318345
 C     1.941929    -3.875957     1.415834
 C     2.902174    -3.720312    -2.304396
 H     2.538417    -4.330303    -3.144038
 H     2.684317    -2.662595    -2.522068
 H     3.999654    -3.818777    -2.268904
 C     2.261019    -3.169455     2.710044
 H     1.683878    -3.596237     3.542931
 O     1.263739     1.104433     3.374059
 C    -3.116389     3.144095    -1.253747
 C    -4.055592     1.313480    -2.481496
 O     1.499646    -0.624156    -1.554116
 C    -4.342959    -0.056104    -2.725261
 F    -5.238367    -2.343055    -3.707942
 N     3.508721    -2.419539     0.193800
 H     3.329889    -3.241741     2.970778
 H     2.026662    -2.096403     2.637980
 C     2.184588     0.773677     2.598548
 C    -3.988054     3.793848    -0.349799
 C    -2.052387     3.842844    -1.868347
 C    -4.707822     2.314129    -3.415007
 H    -4.892654    -0.245569    -3.641401
 C     4.804791    -2.648044     0.344551
 C     3.614444     1.133682     2.960445
 O     1.968616     0.135634     1.511558
 C    -3.789091     5.158048    -0.092126
 C    -5.091331     3.032064     0.341647
 C    -1.890446     5.206429    -1.580814
 C    -1.102829     3.136708    -2.804542
 H    -5.438409     2.927218    -2.863362
 H    -3.970885     3.014197    -3.835432
 H    -5.231918     1.810567    -4.236861
 C     5.812916    -1.658433     0.193663
 C     5.288445    -4.051185     0.657716
 H     4.000341     1.856860     2.225552
 H     4.254823     0.239629     2.908987
 H     3.661769     1.573540     3.964343
 H    -4.461485     5.669184     0.602522
 C    -2.752065     5.864329    -0.702330
 H    -5.691353     3.699917     0.976377
 H    -4.675159     2.234800     0.979091
 H    -5.772844     2.541333    -0.371840
 H    -1.072780     5.755016    -2.056506
 H    -0.602488     2.296567    -2.298018
 H    -1.621468     2.712039    -3.679816
 H    -0.329086     3.824421    -3.174172
 H     6.816777    -2.002234     0.420118
 C     5.726079    -0.360598    -0.342854
 H     4.745406    -4.480792     1.512110
 H     5.101533    -4.720125    -0.197590
 H     6.363847    -4.062754     0.875082
 H    -2.612625     6.927300    -0.490124
 C     7.102250     0.292393    -0.603747
 N     4.620895     0.310425    -0.652217
 F     7.203940     1.493171     0.004785
 F     8.133828    -0.437132    -0.161965
 F     7.310130     0.489452    -1.922176
 C     4.620273     1.562853    -1.447162
 C     3.866945     2.679497    -0.723264
 H     5.641311     1.935357    -1.569728
 C     4.090834     1.271046    -2.859335
 C     2.479866     2.855246    -0.837444
 C     4.588004     3.581330     0.078571
 H     4.042925     2.198550    -3.451248
 H     3.091682     0.813197    -2.837486
 C     1.832156     3.901407    -0.170804
 H     1.891899     2.175059    -1.455108
 C     3.944780     4.626642     0.746226
 H     5.669496     3.461677     0.176293
 C     2.561644     4.790408     0.623214
 H     0.752027     4.026960    -0.279576
 H     4.527407     5.318876     1.359837
 H     2.054765     5.609794     1.139320
Zn     2.875270    -0.526904    -0.097837
 H     4.770125     0.569913    -3.367372
 H    -1.366446    -2.750783     0.073224
 O    -2.179564     1.098588     1.533701
 C    -1.042075     1.879411     1.923651
 C    -0.729955     0.639906     2.637906
 C    -1.381265     3.124218     2.743636
 H    -0.364598     2.088116     1.084943
 C    -1.347022     0.339016     3.969881
 H    -0.246450    -0.138307     2.052964
 C    -1.524908     2.842602     4.249899
 H    -0.599861     3.883085     2.579462
 H    -2.314075     3.538380     2.326574
 C    -2.198442     1.493148     4.522422
 H    -1.928207    -0.594981     3.899197
 H    -0.503502     0.128185     4.645952
 H    -2.087279     3.659110     4.731417
 H    -0.521758     2.831676     4.708742
 H    -2.347527     1.346692     5.604367
 H    -3.197566     1.474354     4.056852
129
TS1-D-syn-RR-BDI1 E(B3LYP-D3BJ(PCM)/SDD/6-311G(d,p))=-3667.522431
Zn     2.871001     0.053652     0.093703
 F     5.675213    -2.493336     2.864765
 F     6.265689    -3.429004     0.991875
 O     1.532168    -0.403304    -1.296090
 N     4.308600     1.142490    -0.793836
 N     4.004764    -1.469652     0.755968
 C     0.271631    -0.431370    -1.340747
 C    -0.365629    -0.811975    -2.662901
 H    -0.935690     0.046095    -3.052703
 H     0.394529    -1.109525    -3.394290
 H    -1.083602    -1.631800    -2.516118
 C     5.306881    -1.234379     0.873054
 C     6.184207    -2.247225     1.639799
 C     3.354941    -2.750731     1.105790
 H     4.085586    -3.447775     1.534600
 C     2.837555    -3.434136    -0.168386
 C     1.515298    -3.877193    -0.311289
 H     0.792582    -3.721551     0.490446
 C     1.095094    -4.527114    -1.478232
 H     0.059093    -4.866407    -1.563451
 C     1.991209    -4.744826    -2.525812
 H     1.663798    -5.252979    -3.436452
 C     3.314717    -4.310005    -2.395014
 H     4.029531    -4.478908    -3.204811
 C     3.730132    -3.663571    -1.230093
 H     4.767577    -3.335305    -1.140086
 C     2.288368    -2.523203     2.180533
 H     1.833791    -3.476325     2.489309
 H     1.486264    -1.854609     1.831081
 C    -2.979943     3.090908    -0.453111
 C    -1.805284     3.827068    -0.727792
 C    -1.655135     5.090566    -0.136565
 H    -0.751858     5.669029    -0.348857
 C    -2.633194     5.613402     0.709401
 H    -2.499422     6.600443     1.159234
 C    -3.780353     4.867569     0.983849
 H    -4.545444     5.269830     1.653805
 C    -3.972770     3.599452     0.416604
 C    -0.727934     3.268520    -1.623587
 H     0.072137     4.002695    -1.791306
 H    -0.267681     2.371587    -1.179672
 H    -1.121671     2.968001    -2.607851
 C    -5.201460     2.788582     0.747415
 H    -5.860882     3.338989     1.433803
 O     1.949888     1.025482     1.544721
 C     3.948600     2.152209    -1.739809
 C     5.577448     0.914315    -0.490792
 O    -0.463982    -0.151081    -0.350546
 C     6.017898    -0.132384     0.365159
 F     7.441841    -1.829965     1.828685
 N    -3.149037     1.782428    -1.007155
 H    -5.789244     2.531896    -0.148933
 H    -4.929161     1.833978     1.226171
 C     2.067314     1.174556     2.813769
 C     3.827057     1.804864    -3.105229
 C     3.651675     3.459542    -1.291802
 C     6.660083     1.789328    -1.092589
 H     7.079586    -0.117891     0.589807
 C    -3.813785     1.608330    -2.140540
 C     3.462021     1.103105     3.419692
 O     1.099971     1.405746     3.561192
 C     3.429115     2.795221    -4.014653
 C     4.098230     0.395261    -3.569779
 C     3.259956     4.418693    -2.237570
 C     3.739206     3.814002     0.172429
 H     6.690413     1.661992    -2.186406
 H     6.459371     2.855660    -0.910458
 H     7.648440     1.538162    -0.687787
 C    -4.140490     0.335225    -2.681899
 C    -4.283622     2.815456    -2.927660
 H     4.060163     1.950824     3.048827
 H     3.975827     0.184607     3.100953
 H     3.412811     1.146899     4.514872
 H     3.335997     2.535446    -5.072914
 C     3.151098     4.095173    -3.590625
 H     3.957296     0.307693    -4.656946
 H     3.420589    -0.317868    -3.073362
 H     5.126161     0.070746    -3.337753
 H     3.037686     5.435044    -1.899953
 H     3.076095     3.171447     0.772747
 H     4.758370     3.677320     0.571120
 H     3.452686     4.862227     0.340405
 H    -4.582363     0.365142    -3.672638
 C    -4.078761    -0.936129    -2.085704
 H    -5.055701     3.363250    -2.364391
 H    -3.461321     3.526121    -3.098069
 H    -4.708535     2.520244    -3.895172
 H     2.844940     4.855120    -4.314122
 C    -4.652083    -2.067753    -2.966565
 N    -3.566321    -1.241055    -0.896399
 F    -5.708675    -2.670678    -2.395238
 F    -5.054722    -1.653220    -4.174088
 F    -3.712165    -3.015800    -3.184409
 C    -3.760974    -2.549801    -0.234033
 C    -4.978988    -2.552319     0.694154
 H    -3.929200    -3.334772    -0.980804
 C    -2.487388    -2.945409     0.524443
 C    -5.129648    -1.600490     1.716526
 C    -5.954615    -3.551165     0.562573
 H    -2.623001    -3.927387     1.001604
 H    -2.251782    -2.221207     1.318799
 C    -6.230151    -1.647653     2.576844
 H    -4.380202    -0.817174     1.855913
 C    -7.054015    -3.602466     1.425253
 H    -5.859078    -4.295457    -0.232269
 C    -7.196990    -2.648369     2.435378
 H    -6.330147    -0.897425     3.365918
 H    -7.803193    -4.389161     1.302449
 H    -8.057107    -2.683282     3.109075
Zn    -2.431545     0.176448    -0.046049
 H     2.750500    -2.069910     3.068619
 H    -1.626547    -3.000729    -0.158445
 O    -2.371605     0.527370     1.891226
 C    -0.888003     1.435063     2.522868
 C    -1.354678     0.074432     2.786109
 C    -1.382886     2.597565     3.325481
 H    -0.310951     1.580576     1.612556
 C    -1.854143    -0.244988     4.185067
 H    -0.722341    -0.721142     2.364853
 C    -1.743469     2.214748     4.767625
 H    -0.606826     3.376182     3.303174
 H    -2.253699     3.018052     2.795081
 C    -2.589757     0.936875     4.830559
 H    -2.499401    -1.138341     4.140174
 H    -0.969992    -0.512238     4.789669
 H    -2.272767     3.052992     5.249428
 H    -0.807133     2.057940     5.327931
 H    -2.833015     0.693213     5.877735
 H    -3.550260     1.099360     4.312246
129
TS1-D-syn-SS-BDI1 E(B3LYP-D3BJ(PCM)/SDD/6-311G(d,p))=-3667.515996
Zn     2.853291     0.034944     0.119137
 F     5.867082    -2.655013     2.526636
 F     6.529917    -3.240708     0.538803
 O     1.539881    -0.333903    -1.312209
 N     4.189667     1.367830    -0.562379
 N     4.111244    -1.470993     0.571758
 C     0.278022    -0.329110    -1.379575
 C    -0.343323    -0.690970    -2.714607
 H    -1.016911     0.114055    -3.045087
 H     0.427705    -0.870692    -3.472532
 H    -0.960199    -1.595217    -2.599797
 C     5.386315    -1.144401     0.744265
 C     6.349412    -2.182977     1.358425
 C     3.570156    -2.836632     0.745703
 H     4.368097    -3.531240     1.034877
 C     3.044533    -3.359978    -0.597619
 C     1.728386    -3.805706    -0.780508
 H     1.015722    -3.770999     0.044683
 C     1.302024    -4.303508    -2.017850
 H     0.271020    -4.648476    -2.134961
 C     2.186195    -4.361736    -3.096169
 H     1.854168    -4.750640    -4.062210
 C     3.504157    -3.923364    -2.925854
 H     4.209500    -3.970823    -3.759823
 C     3.926144    -3.430773    -1.690448
 H     4.960163    -3.100733    -1.568188
 C     2.542296    -2.857769     1.880250
 H     2.169344    -3.878952     2.050065
 H     1.681065    -2.206133     1.669098
 C    -3.154589     3.064017    -0.593480
 C    -2.028755     3.856717    -0.911907
 C    -1.943182     5.145977    -0.365807
 H    -1.077723     5.767373    -0.611710
 C    -2.936902     5.638968     0.480055
 H    -2.853815     6.646227     0.896066
 C    -4.034198     4.837903     0.798550
 H    -4.810193     5.217335     1.469345
 C    -4.161768     3.542796     0.276231
 C    -0.934313     3.326860    -1.803974
 H    -0.165718     4.089519    -1.989397
 H    -0.436434     2.457962    -1.345381
 H    -1.320956     2.991283    -2.779961
 C    -5.334563     2.671989     0.654191
 H    -6.008691     3.200073     1.343816
 O     1.870153     0.628850     1.733859
 C     3.760909     2.468490    -1.368431
 C     5.472959     1.203633    -0.272700
 O    -0.467110    -0.045586    -0.400105
 C     5.999047     0.080491     0.420692
 F     7.567219    -1.694483     1.621294
 N    -3.251234     1.728044    -1.096321
 H    -5.926779     2.361373    -0.222164
 H    -4.996458     1.745758     1.146710
 C     2.007253     0.674713     3.002223
 C     3.703542     2.312443    -2.772978
 C     3.345694     3.670787    -0.752658
 C     6.478906     2.248948    -0.714239
 H     7.055288     0.151350     0.659873
 C    -3.912384     1.468200    -2.214638
 C     3.407688     0.810953     3.579150
 O     1.039293     0.620427     3.790403
 C     3.262006     3.393826    -3.548719
 C     4.088937     1.005804    -3.421753
 C     2.913355     4.727091    -1.568007
 C     3.355492     3.813986     0.749423
 H     6.537226     2.283158    -1.813723
 H     6.178383     3.255988    -0.389073
 H     7.479957     2.030706    -0.321766
 C    -4.160310     0.156425    -2.702856
 C    -4.464319     2.611648    -3.042457
 H     3.875504     1.733317     3.202032
 H     4.033225    -0.028099     3.238168
 H     3.379227     0.832010     4.675576
 H     3.221057     3.283586    -4.636022
 C     2.876074     4.597236    -2.956862
 H     4.002954     1.072315    -4.516064
 H     3.437627     0.188228    -3.072469
 H     5.123611     0.709612    -3.183027
 H     2.601979     5.664550    -1.098499
 H     2.739474     3.033449     1.222908
 H     4.370773     3.714234     1.168974
 H     2.963707     4.795505     1.052708
 H    -4.603016     0.118952    -3.693023
 C    -4.020056    -1.083139    -2.054724
 H    -5.259014     3.135545    -2.487994
 H    -3.688724     3.362251    -3.255665
 H    -4.885089     2.251874    -3.989736
 H     2.539913     5.431482    -3.577963
 C    -4.515264    -2.283814    -2.890280
 N    -3.496650    -1.306060    -0.852394
 F    -5.541053    -2.925019    -2.303445
 F    -4.928169    -1.946870    -4.118386
 F    -3.518027    -3.182567    -3.058624
 C    -3.617131    -2.594423    -0.134067
 C    -4.815199    -2.607142     0.820088
 H    -3.770520    -3.415487    -0.843726
 C    -2.310488    -2.904257     0.607734
 C    -4.958900    -1.648711     1.837885
 C    -5.781415    -3.618158     0.713333
 H    -2.392107    -3.872017     1.124815
 H    -2.087960    -2.137455     1.364598
 C    -6.044206    -1.702517     2.717031
 H    -4.217771    -0.855095     1.961032
 C    -6.865239    -3.675500     1.595331
 H    -5.690706    -4.367895    -0.076682
 C    -7.001896    -2.715239     2.600290
 H    -6.139032    -0.947444     3.502222
 H    -7.606684    -4.472286     1.491995
 H    -7.849535    -2.754852     3.289407
Zn    -2.446573     0.208719    -0.062624
 H     3.012973    -2.511466     2.811105
 H    -1.465309    -2.950355    -0.095538
 O    -2.371164     0.584249     1.861921
 C    -1.357994     1.420713     2.432245
 C    -0.859790     0.120705     2.890774
 C    -1.876205     2.406741     3.479806
 H    -0.721908     1.897207     1.673802
 C    -1.433704    -0.538683     4.109021
 H    -0.284804    -0.445218     2.162044
 C    -1.982212     1.800387     4.890501
 H    -1.217058     3.289115     3.499770
 H    -2.858442     2.759691     3.124826
 C    -2.448172     0.340800     4.857354
 H    -1.873549    -1.508894     3.825442
 H    -0.573495    -0.768112     4.757287
 H    -2.662593     2.408342     5.508776
 H    -0.991578     1.840784     5.374642
 H    -2.577824    -0.047379     5.880423
 H    -3.431075     0.275299     4.363277
129
INT2-D-anti-RR-BDI1 E(B3LYP-D3BJ(PCM)/SDD/6-311G(d,p))=-3667.555824
Zn    -2.455551     0.222340    -0.169429
 F    -3.410516    -3.663376    -2.567959
 F    -5.481688    -3.322783    -2.003866
 O    -0.451742    -0.088214    -0.758209
 N    -3.332560     1.514922    -1.465898
 N    -3.449865    -1.431050    -0.770991
 C     0.205641    -0.589254    -1.695201
 C    -0.491496    -1.079076    -2.949891
 H    -0.930056    -2.068815    -2.743205
 H    -1.321883    -0.413913    -3.223015
 H     0.216030    -1.179140    -3.782666
 C    -3.990689    -1.427485    -1.980958
 C    -4.418382    -2.765942    -2.622477
 C    -3.515925    -2.578295     0.161249
 H    -3.959239    -3.451086    -0.333666
 C    -4.462321    -2.237414     1.321854
 C    -4.017425    -2.047633     2.636757
 H    -2.955859    -2.122151     2.872358
 C    -4.919405    -1.752582     3.665220
 H    -4.547589    -1.607821     4.683124
 C    -6.284009    -1.637457     3.395879
 H    -6.987953    -1.406222     4.199631
 C    -6.742032    -1.822738     2.086957
 H    -7.808905    -1.740960     1.861960
 C    -5.839884    -2.120271     1.064470
 H    -6.210966    -2.270284     0.048549
 C    -2.107091    -2.984755     0.592811
 H    -2.141783    -3.825331     1.301116
 H    -1.565007    -2.156228     1.073155
 C     2.516749    -3.386302     0.631935
 C     2.211437    -4.229148    -0.462128
 C     1.307019    -5.282190    -0.262472
 H     1.068681    -5.941869    -1.101385
 C     0.714360    -5.498479     0.981774
 H     0.015721    -6.327304     1.120079
 C     1.009837    -4.646301     2.045702
 H     0.539111    -4.806364     3.019602
 C     1.904015    -3.577087     1.890368
 C     2.832568    -3.997275    -1.818065
 H     2.508288    -4.767254    -2.532835
 H     2.542994    -3.011952    -2.218427
 H     3.934114    -4.015167    -1.780997
 C     2.191015    -2.648716     3.044836
 H     1.674661    -2.983165     3.955859
 O     1.038576     1.924928     2.734341
 C    -3.237234     2.914284    -1.199479
 C    -4.036040     1.071495    -2.496892
 O     1.476018    -0.739906    -1.667708
 C    -4.222964    -0.304536    -2.796331
 F    -4.752223    -2.651951    -3.914788
 N     3.440515    -2.307150     0.439157
 H     3.267559    -2.581870     3.271716
 H     1.848498    -1.626633     2.818576
 C     2.031963     1.229322     2.251432
 C    -4.107132     3.494655    -0.247613
 C    -2.234748     3.684569    -1.832379
 C    -4.726828     2.056210    -3.421696
 H    -4.695289    -0.505725    -3.752816
 C     4.740333    -2.512783     0.623870
 C     3.298400     1.329138     3.055911
 O     1.939645     0.572195     1.212528
 C    -3.981069     4.864688     0.025212
 C    -5.119976     2.649662     0.482708
 C    -2.144814     5.051329    -1.529113
 C    -1.264615     3.046913    -2.797428
 H    -5.507541     2.603376    -2.868788
 H    -4.032210     2.816351    -3.807470
 H    -5.199952     1.543218    -4.268525
 C     5.755928    -1.571468     0.314766
 C     5.215011    -3.848839     1.162014
 H     3.969119     2.032327     2.536215
 H     3.799806     0.352572     3.092838
 H     3.100557     1.705996     4.066630
 H    -4.655086     5.322470     0.754742
 C    -3.014208     5.643412    -0.611999
 H    -5.773763     3.273359     1.109546
 H    -4.609045     1.920776     1.134750
 H    -5.756368     2.072485    -0.206701
 H    -1.379021     5.655980    -2.023765
 H    -0.721644     2.218296    -2.315509
 H    -1.767969     2.619328    -3.680053
 H    -0.529786     3.780773    -3.159151
 H     6.758491    -1.896495     0.571895
 C     5.680456    -0.350094    -0.380886
 H     4.690270    -4.116732     2.090789
 H     4.995614    -4.652401     0.441167
 H     6.295401    -3.840242     1.352073
 H    -2.933196     6.710241    -0.388432
 C     7.062447     0.256045    -0.718273
 N     4.580384     0.281750    -0.774304
 F     7.196979     1.499605    -0.207628
 F     8.089484    -0.455441    -0.240044
 F     7.243663     0.345239    -2.050320
 C     4.583193     1.484872    -1.644124
 C     3.817396     2.627177    -0.972942
 H     5.604328     1.856737    -1.772080
 C     4.072243     1.111001    -3.041318
 C     2.477747     2.921610    -1.262771
 C     4.486126     3.425762    -0.027415
 H     4.027222     2.002629    -3.685783
 H     3.074990     0.649085    -3.007042
 C     1.820759     3.978373    -0.621025
 H     1.931375     2.325695    -1.995245
 C     3.835550     4.483705     0.611276
 H     5.533206     3.215777     0.202057
 C     2.496213     4.762074     0.317359
 H     0.775085     4.189370    -0.855561
 H     4.378063     5.098887     1.334270
 H     1.983404     5.590728     0.812068
Zn     2.824046    -0.541505    -0.261183
 H     4.762086     0.387470    -3.500662
 H    -1.524567    -3.305179    -0.282322
 O    -2.295375     0.838670     1.602546
 C    -0.246916     2.002478     2.000091
 C    -1.173231     0.826894     2.411352
 C    -0.849839     3.362032     2.326634
 H    -0.007080     1.903016     0.934862
 C    -1.574030     0.965702     3.894084
 H    -0.576613    -0.106595     2.299632
 C    -1.299217     3.478418     3.789694
 H    -0.128917     4.154719     2.067918
 H    -1.716527     3.483069     1.658269
 C    -2.226735     2.321993     4.185471
 H    -2.264242     0.143559     4.140492
 H    -0.676053     0.841030     4.527313
 H    -1.800638     4.448587     3.945166
 H    -0.410212     3.478685     4.445964
 H    -2.495530     2.396890     5.253071
 H    -3.165511     2.389856     3.611905
129
INT2-D-syn-RR-BDI1 E(B3LYP-D3BJ(PCM)/SDD/6-311G(d,p))=-3667.555458
Zn     2.768336    -0.027501    -0.099192
 F     5.000953    -2.119334     3.411644
 F     6.069025    -3.156074     1.826382
 O     1.494035    -0.445427    -1.495561
 N     4.275664     1.093206    -0.775023
 N     3.792209    -1.400425     0.917569
 C     0.218409    -0.461699    -1.480997
 C    -0.463443    -0.848977    -2.775949
 H    -1.225700    -0.101472    -3.039212
 H     0.262862    -0.955102    -3.590141
 H    -0.996267    -1.801730    -2.632932
 C     5.026677    -1.063514     1.276728
 C     5.766048    -1.935932     2.313859
 C     3.160061    -2.709502     1.206638
 H     3.828075    -3.327262     1.818441
 C     2.967963    -3.478183    -0.107939
 C     1.706755    -3.826600    -0.610028
 H     0.801949    -3.546422    -0.069607
 C     1.582021    -4.538981    -1.808653
 H     0.587528    -4.802091    -2.178741
 C     2.717994    -4.913614    -2.527398
 H     2.620249    -5.470757    -3.462613
 C     3.983596    -4.574155    -2.036171
 H     4.882037    -4.868700    -2.584981
 C     4.104556    -3.866106    -0.839792
 H     5.098597    -3.616705    -0.461906
 C     1.876569    -2.507580     2.014619
 H     1.400590    -3.473959     2.237756
 H     1.142030    -1.881674     1.484509
 C    -3.022946     3.025245    -0.675629
 C    -1.889339     3.785947    -1.042180
 C    -1.767697     5.091729    -0.543535
 H    -0.897017     5.688425    -0.830224
 C    -2.733898     5.633596     0.304249
 H    -2.624697     6.653861     0.680869
 C    -3.836357     4.862815     0.675861
 H    -4.589784     5.278523     1.350907
 C    -3.998152     3.552694     0.203003
 C    -0.821060     3.206924    -1.936759
 H    -0.037442     3.947817    -2.149902
 H    -0.340892     2.333886    -1.467158
 H    -1.226778     2.861133    -2.901297
 C    -5.169402     2.711742     0.645196
 H    -5.838119     3.285074     1.303420
 O     1.791728     1.105098     1.361677
 C     4.065086     1.978382    -1.881046
 C     5.471614     0.964533    -0.220187
 O    -0.456837    -0.187824    -0.461337
 C     5.771374     0.037970     0.817883
 F     6.915420    -1.398141     2.737590
 N    -3.163638     1.680212    -1.136678
 H    -5.765906     2.342673    -0.204848
 H    -4.821631     1.823038     1.197083
 C     1.815170     1.342221     2.572530
 C     4.160923     1.467174    -3.195310
 C     3.696052     3.321997    -1.645885
 C     6.624109     1.814905    -0.715186
 H     6.763933     0.141164     1.245226
 C    -3.824956     1.414599    -2.253908
 C     3.050909     1.212921     3.420304
 O     0.758942     1.733668     3.235803
 C     3.913701     2.334734    -4.268692
 C     4.492945     0.015738    -3.439352
 C     3.458579     4.153495    -2.750235
 C     3.542664     3.852789    -0.241155
 H     6.881191     1.533373    -1.749076
 H     6.358016     2.881396    -0.742224
 H     7.516175     1.682652    -0.090235
 C    -4.107957     0.101986    -2.716628
 C    -4.342646     2.555072    -3.109307
 H     3.920247     1.598076     2.869532
 H     3.240193     0.145241     3.614087
 H     2.930507     1.732809     4.378291
 H     3.989192     1.948837    -5.289038
 C     3.569842     3.669454    -4.053944
 H     4.582916    -0.189093    -4.515798
 H     3.705807    -0.640818    -3.032959
 H     5.438039    -0.284168    -2.958397
 H     3.179459     5.196690    -2.577512
 H     2.800648     3.268184     0.324549
 H     4.485467     3.803524     0.329162
 H     3.215734     4.902344    -0.252724
 H    -4.540952     0.055742    -3.710809
 C    -4.012679    -1.127401    -2.037326
 H    -5.113322     3.120325    -2.561277
 H    -3.545042     3.273592    -3.350176
 H    -4.784862     2.185439    -4.043018
 H     3.380895     4.331218    -4.902889
 C    -4.517642    -2.333465    -2.859406
 N    -3.524534    -1.331812    -0.820746
 F    -5.579646    -2.933126    -2.293958
 F    -4.881015    -2.015873    -4.109349
 F    -3.541817    -3.264987    -2.976182
 C    -3.698049    -2.595918    -0.068607
 C    -4.913891    -2.540047     0.862233
 H    -3.866130    -3.432841    -0.756844
 C    -2.414558    -2.921387     0.706935
 C    -5.013397    -1.580733     1.885467
 C    -5.941910    -3.484595     0.725326
 H    -2.536440    -3.866776     1.256696
 H    -2.178124    -2.131846     1.436038
 C    -6.121017    -1.570135     2.738295
 H    -4.217729    -0.842832     2.030839
 C    -7.047182    -3.475874     1.582310
 H    -5.883076    -4.234307    -0.067561
 C    -7.141955    -2.515139     2.591660
 H    -6.182620    -0.817006     3.528824
 H    -7.837145    -4.221354     1.456387
 H    -8.005843    -2.502960     3.261734
Zn    -2.459812     0.174804     0.010793
 H     2.112341    -2.022341     2.972681
 H    -1.563399    -3.023513     0.016418
 O    -2.424612     0.504831     1.878084
 C    -0.552229     1.835290     2.557588
 C    -1.295203     0.477654     2.680146
 C    -1.304300     2.986309     3.210876
 H    -0.350885     2.034250     1.498120
 C    -1.670448     0.210469     4.151468
 H    -0.573709    -0.306790     2.362085
 C    -1.716218     2.686616     4.658498
 H    -0.699022     3.905979     3.148764
 H    -2.199633     3.154851     2.592719
 C    -2.481850     1.360765     4.758779
 H    -2.235850    -0.734374     4.196639
 H    -0.745181     0.062086     4.738105
 H    -2.326442     3.518631     5.048235
 H    -0.813598     2.638435     5.293834
 H    -2.728328     1.141041     5.811458
 H    -3.438509     1.446915     4.216895
132
TS2-D-anti-RR-BDI1 E(B3LYP-D3BJ(PCM)/SDD/6-311G(d,p))=-3856.196611
Zn    -2.580739     0.280587    -0.169421
 F    -3.123293    -3.193653    -3.389270
 F    -5.147273    -3.189852    -2.589682
 O    -0.465188     0.054721    -0.695496
 N    -3.296118     1.738052    -1.390625
 N    -3.269654    -1.379597    -1.121635
 C     0.205254    -0.312087    -1.684203
 C    -0.440306    -0.490709    -3.045449
 H    -0.765523    -1.538133    -3.147471
 H    -1.329983     0.140212    -3.154287
 H     0.283332    -0.286416    -3.845776
 C    -3.832670    -1.189422    -2.304509
 C    -4.207944    -2.416144    -3.171439
 C    -3.089986    -2.717005    -0.503516
 H    -3.487431    -3.492789    -1.165995
 C    -3.908392    -2.847221     0.787240
 C    -3.316646    -2.994657     2.049481
 H    -2.230511    -2.992962     2.153294
 C    -4.102902    -3.147043     3.197839
 H    -3.620181    -3.248877     4.173156
 C    -5.494235    -3.159046     3.101828
 H    -6.107836    -3.272378     3.999105
 C    -6.096514    -3.017060     1.847018
 H    -7.186172    -3.022916     1.758420
 C    -5.311081    -2.863588     0.705251
 H    -5.792390    -2.750916    -0.268198
 C    -1.603681    -3.025979    -0.327315
 H    -1.466977    -4.018326     0.123018
 H    -1.092804    -2.288442     0.307394
 C     2.516045    -3.425406     0.630070
 C     2.177919    -4.292361    -0.434157
 C     1.304002    -5.357974    -0.175483
 H     1.043514    -6.039532    -0.989838
 C     0.765098    -5.556251     1.095967
 H     0.089787    -6.395154     1.281281
 C     1.078950    -4.670025     2.126559
 H     0.645312    -4.813794     3.119986
 C     1.949973    -3.591294     1.913611
 C     2.737516    -4.074805    -1.819076
 H     2.380396    -4.850664    -2.511303
 H     2.432030    -3.093583    -2.218944
 H     3.839685    -4.093111    -1.832623
 C     2.271795    -2.635460     3.036189
 H     1.764951    -2.935075     3.964465
 O     1.172558     2.019844     2.598789
 C    -3.193933     3.127010    -1.052024
 C    -3.921147     1.377730    -2.506525
 O     1.459916    -0.573788    -1.646771
 C    -4.117738     0.040592    -2.934568
 F    -4.686215    -2.096553    -4.380755
 N     3.450897    -2.364080     0.389448
 H     3.353134    -2.582747     3.244257
 H     1.947461    -1.613309     2.786030
 C     2.161573     1.307882     2.122665
 C    -4.225730     3.759924    -0.315969
 C    -2.043608     3.853031    -1.443423
 C    -4.465941     2.449799    -3.434189
 H    -4.592879    -0.043494    -3.905855
 C     4.748172    -2.601631     0.561129
 C     3.477773     1.570991     2.796065
 O     2.013347     0.515625     1.193268
 C    -4.056868     5.104134     0.052926
 C    -5.504496     3.040887     0.036034
 C    -1.924810     5.197651    -1.063414
 C    -0.965791     3.206047    -2.277366
 H    -5.240932     3.046014    -2.929163
 H    -3.676411     3.156512    -3.731561
 H    -4.903076     2.009097    -4.338645
 C     5.785159    -1.693147     0.230830
 C     5.197293    -3.943614     1.106849
 H     4.010565     2.334879     2.205822
 H     4.088737     0.658975     2.802041
 H     3.332560     1.955313     3.813368
 H    -4.846974     5.593214     0.629507
 C    -2.917871     5.821943    -0.308785
 H    -6.103775     3.636982     0.739659
 H    -5.317630     2.054227     0.479736
 H    -6.127676     2.871789    -0.859706
 H    -1.040195     5.760730    -1.374951
 H    -0.510009     2.355041    -1.750318
 H    -1.362393     2.808830    -3.225813
 H    -0.174859     3.928076    -2.525287
 H     6.780251    -2.051547     0.470549
 C     5.741003    -0.470208    -0.462807
 H     4.686744    -4.185987     2.050224
 H     4.940795    -4.750538     0.402376
 H     6.281256    -3.961023     1.273600
 H    -2.809600     6.868598    -0.013129
 C     7.143214     0.076223    -0.824429
 N     4.657793     0.204471    -0.836329
 F     7.337730     1.314082    -0.322463
 F     8.146481    -0.675351    -0.357469
 F     7.308729     0.148542    -2.159810
 C     4.709172     1.415341    -1.697662
 C     4.107340     2.629344    -0.986235
 H     5.748144     1.686803    -1.900533
 C     4.069793     1.109092    -3.058735
 C     2.735680     2.923075    -1.019308
 C     4.956731     3.504279    -0.285767
 H     4.064471     2.011317    -3.689777
 H     3.039012     0.740477    -2.960052
 C     2.227418     4.050478    -0.364483
 H     2.050273     2.273011    -1.565311
 C     4.452944     4.633800     0.365676
 H     6.028844     3.300890    -0.257198
 C     3.082873     4.909729     0.330871
 H     1.156800     4.262083    -0.404670
 H     5.135304     5.304189     0.894967
 H     2.684092     5.793314     0.835516
Zn     2.882051    -0.588384    -0.311742
 H     4.655808     0.331476    -3.571821
 H    -1.103585    -3.031955    -1.305481
 O    -2.167705     0.693213     1.779612
 C    -0.162751     1.986944     1.967194
 C    -0.972312     0.798163     2.540432
 C    -0.801316     3.332908     2.283377
 H    -0.008838     1.827837     0.893545
 C    -1.181048     1.007997     4.052935
 H    -0.377021    -0.121292     2.391051
 C    -0.999026     3.535938     3.791366
 H    -0.188671     4.139533     1.850363
 H    -1.771711     3.357648     1.763108
 C    -1.783902     2.374124     4.412632
 H    -1.797545     0.197454     4.459735
 H    -0.181422     0.919785     4.514431
 H    -1.519664     4.491021     3.970913
 H    -0.010711     3.622550     4.275544
 H    -1.816129     2.481310     5.510046
 H    -2.829527     2.406140     4.072911
 O    -4.380680     0.266371     1.279006
 C    -3.813482     0.349788     2.344887
 O    -3.921851     0.300322     3.524303
132
TS2-D-syn-RR-BDI1 E(B3LYP-D3BJ(PCM)/SDD/6-311G(d,p))=-3856.190022
Zn     2.914610    -0.108891    -0.169792
 F     5.200028    -1.660186     3.566406
 F     6.134009    -3.035674     2.164345
 O     1.470953    -0.560510    -1.352327
 N     4.437420     0.786299    -1.095362
 N     3.909978    -1.331783     1.036886
 C     0.199571    -0.432146    -1.335931
 C    -0.494068    -0.804036    -2.628482
 H    -1.327310    -0.122636    -2.839763
 H     0.219769    -0.811188    -3.461044
 H    -0.923493    -1.812439    -2.526973
 C     5.179672    -1.016515     1.275367
 C     5.920800    -1.730132     2.426412
 C     3.228644    -2.536570     1.570087
 H     3.889084    -3.072530     2.261878
 C     2.953484    -3.508066     0.414239
 C     1.660705    -3.827278    -0.023118
 H     0.789279    -3.384021     0.459444
 C     1.461304    -4.719481    -1.083427
 H     0.443764    -4.953074    -1.407457
 C     2.552267    -5.308771    -1.723612
 H     2.395804    -6.005592    -2.550937
 C     3.848211    -5.002746    -1.293242
 H     4.711257    -5.464150    -1.780419
 C     4.043932    -4.113485    -0.235896
 H     5.060026    -3.888794     0.096021
 C     1.986724    -2.129299     2.364629
 H     1.469233    -3.015440     2.761029
 H     1.268648    -1.563404     1.751330
 C    -2.937294     3.211339    -0.864506
 C    -1.707308     3.839047    -1.175342
 C    -1.530978     5.188805    -0.836741
 H    -0.582964     5.675673    -1.082605
 C    -2.541564     5.911707    -0.204267
 H    -2.388132     6.962176     0.055810
 C    -3.753156     5.285911     0.086936
 H    -4.553222     5.850139     0.574234
 C    -3.979272     3.939296    -0.237811
 C    -0.598376     3.087887    -1.870242
 H     0.236062     3.759149    -2.118351
 H    -0.204885     2.275981    -1.240701
 H    -0.940214     2.618926    -2.806848
 C    -5.317977     3.310550     0.062134
 H    -5.950243     4.003982     0.635471
 O     2.034880     1.322507     1.080576
 C     4.210476     1.493403    -2.320414
 C     5.654242     0.678626    -0.582762
 O    -0.449728    -0.052332    -0.332699
 C     5.958821    -0.067198     0.591346
 F     7.115974    -1.195116     2.698679
 N    -3.116685     1.819959    -1.161864
 H    -5.865401     3.056641    -0.861787
 H    -5.213928     2.376958     0.631620
 C     2.127800     1.763690     2.225836
 C     4.187935     0.771683    -3.534972
 C     3.941258     2.880424    -2.290327
 C     6.822540     1.350818    -1.274869
 H     6.977514     0.045989     0.949197
 C    -3.720692     1.455795    -2.286853
 C     3.405002     1.763199     3.018560
 O     1.106891     2.273147     2.868167
 C     3.921850     1.469787    -4.721639
 C     4.415841    -0.719573    -3.553689
 C     3.680472     3.537334    -3.501739
 C     3.915375     3.641515    -0.986952
 H     6.988104     0.891126    -2.262610
 H     6.625637     2.416841    -1.459368
 H     7.745127     1.252598    -0.689423
 C    -4.006189     0.115753    -2.660277
 C    -4.122777     2.518770    -3.293303
 H     4.249490     2.012013     2.361526
 H     3.581604     0.743932     3.398154
 H     3.348285     2.454913     3.867543
 H     3.906313     0.920038    -5.666767
 C     3.673951     2.842476    -4.711424
 H     4.430811    -1.100301    -4.584894
 H     3.614606    -1.246947    -3.009649
 H     5.366449    -1.003983    -3.074325
 H     3.477137     4.611733    -3.488941
 H     3.164538     3.222935    -0.298773
 H     4.883879     3.602612    -0.460992
 H     3.671776     4.700096    -1.156431
 H    -4.429763     0.021504    -3.654261
 C    -3.844964    -1.101052    -1.967827
 H    -4.864014     3.208073    -2.862245
 H    -3.257085     3.135420    -3.580191
 H    -4.552111     2.069964    -4.197471
 H     3.468486     3.370204    -5.646056
 C    -4.208243    -2.339826    -2.826288
 N    -3.370357    -1.271806    -0.739711
 F    -5.126818    -3.124898    -2.254036
 F    -4.677039    -2.029983    -4.043389
 F    -3.100853    -3.097149    -3.033807
 C    -3.306422    -2.595127    -0.078076
 C    -4.638606    -3.114732     0.477176
 H    -2.956842    -3.346001    -0.803564
 C    -2.259736    -2.562402     1.047134
 C    -5.685432    -2.272426     0.870783
 C    -4.797060    -4.501348     0.634703
 H    -2.154808    -3.562802     1.491094
 H    -2.561301    -1.876795     1.853115
 C    -6.860028    -2.807067     1.412181
 H    -5.580313    -1.193039     0.766710
 C    -5.966981    -5.035824     1.177269
 H    -3.996216    -5.176507     0.316286
 C    -7.007132    -4.186978     1.569319
 H    -7.665203    -2.132572     1.715692
 H    -6.070250    -6.118940     1.285984
 H    -7.926848    -4.600610     1.991317
Zn    -2.530692     0.374699     0.120103
 H     2.279935    -1.502262     3.219312
 H    -1.280725    -2.239934     0.664647
 O    -2.179103     0.868741     2.054315
 C    -0.242689     2.265660     2.271262
 C    -0.979254     1.009221     2.799368
 C    -0.908753     3.568481     2.690930
 H    -0.123311     2.188724     1.184897
 C    -1.161133     1.126422     4.325392
 H    -0.335832     0.134252     2.591779
 C    -1.065040     3.672053     4.213341
 H    -0.336924     4.418832     2.285698
 H    -1.894297     3.593602     2.198809
 C    -1.794697     2.449316     4.782595
 H    -1.742348     0.273724     4.697206
 H    -0.148813     1.043494     4.758064
 H    -1.608956     4.596557     4.467950
 H    -0.065722     3.761356     4.674006
 H    -1.797223     2.488102     5.884885
 H    -2.850787     2.469681     4.476545
 O    -4.417106     0.562514     1.575349
 C    -3.823004     0.557138     2.629660
 O    -3.905934     0.412930     3.803749
132
INT3-D-anti-RR-BDI1 E(B3LYP-D3BJ(PCM)/SDD/6-311G(d,p))=-3856.239843
Zn    -2.060561     0.678805     0.119274
Zn     1.113648    -1.211208     0.392833
 F    -6.219616     0.633817    -2.473937
 F    -4.589293     0.943967    -3.880445
 F    -5.697864     2.621184    -3.117365
 F     5.305341     0.975788     0.791160
 F     6.350492    -0.825883     0.256228
 F     5.620847    -0.589705     2.268454
 O    -2.064029    -0.583331     1.652146
 O    -0.232936    -1.883309     1.668063
 O    -0.110097     0.171636    -0.528056
 O    -0.459826     1.933926    -1.853988
 N    -3.514145     0.432328    -1.230610
 N    -2.511098     2.508087     0.807509
 N     2.849174    -0.526087     1.127746
 N     1.789659    -2.795043    -0.640181
 C    -1.369242    -1.534897     2.099907
 C    -1.916683    -2.313331     3.276186
 H    -1.702942    -3.383576     3.150857
 H    -2.994425    -2.148331     3.391269
 H    -1.390305    -1.973822     4.182816
 C     0.255723     1.042840    -1.435110
 C    -5.174739     1.438547    -2.772292
 C    -4.177449     1.523513    -1.595693
 C    -4.109971     2.795494    -1.003976
 H    -4.741732     3.552105    -1.457051
 C    -3.404285     3.234342     0.144241
 C    -3.743441     4.629570     0.633540
 H    -4.093124     4.599879     1.677125
 H    -4.525262     5.087243     0.015033
 H    -2.858172     5.282118     0.618898
 C    -3.746067    -0.903984    -1.821634
 H    -4.595344    -0.870523    -2.513153
 C    -4.166798    -1.896370    -0.732599
 C    -5.328417    -1.623981     0.011855
 H    -5.886347    -0.705166    -0.183845
 C    -5.784630    -2.511975     0.986120
 H    -6.693103    -2.280459     1.548733
 C    -5.086394    -3.699105     1.236684
 H    -5.444162    -4.399652     1.995914
 C    -3.932777    -3.981682     0.503708
 H    -3.377180    -4.905765     0.683301
 C    -3.475223    -3.087319    -0.472511
 H    -2.571507    -3.340754    -1.028345
 C    -2.529128    -1.327489    -2.643699
 H    -2.338591    -0.575760    -3.422431
 H    -2.703298    -2.297886    -3.131375
 H    -1.627584    -1.414096    -2.021676
 C    -1.917107     3.032125     2.002350
 C    -0.780339     3.870519     1.935274
 C    -0.215562     4.328390     3.137756
 H     0.664985     4.975670     3.091809
 C    -0.756290     3.978278     4.372844
 H    -0.301705     4.345220     5.296639
 C    -1.886202     3.158562     4.423550
 H    -2.323182     2.891680     5.390067
 C    -2.483823     2.675108     3.252129
 C    -0.186370     4.317893     0.620497
 H    -0.574413     5.312552     0.335133
 H    -0.423403     3.632597    -0.203078
 H     0.907569     4.416916     0.688495
 C    -3.719788     1.812621     3.324382
 H    -4.564495     2.263551     2.777379
 H    -4.034258     1.669705     4.368557
 H    -3.542407     0.823278     2.875548
 C     5.319470    -0.360731     0.973724
 C     3.963962    -0.993145     0.581725
 C     4.082822    -2.052695    -0.337575
 H     5.093991    -2.278593    -0.659200
 C     3.095670    -2.942333    -0.830812
 C     3.609971    -4.146147    -1.597425
 H     3.144849    -4.220235    -2.591178
 H     3.354892    -5.076250    -1.065616
 H     4.699513    -4.104499    -1.718582
 C     2.825958     0.469185     2.226478
 H     3.849113     0.728364     2.521191
 C     2.197762    -0.150255     3.481241
 C     1.107542     0.426645     4.147349
 H     0.635449     1.331780     3.764137
 C     0.606354    -0.140884     5.325742
 H    -0.239690     0.334597     5.828986
 C     1.182427    -1.297293     5.854448
 H     0.793193    -1.737544     6.776307
 C     2.267936    -1.885402     5.194863
 H     2.732137    -2.788579     5.600006
 C     2.768469    -1.315580     4.023782
 H     3.624732    -1.775972     3.525532
 C     2.166279     1.764182     1.756152
 H     2.717252     2.188536     0.906048
 H     2.167494     2.512939     2.560635
 H     1.121547     1.606547     1.451916
 C     0.887175    -3.808300    -1.098977
 C     0.522180    -4.856455    -0.220498
 C    -0.380936    -5.826958    -0.677331
 H    -0.662674    -6.643826    -0.006915
 C    -0.916643    -5.768660    -1.965027
 H    -1.620964    -6.533156    -2.302258
 C    -0.549733    -4.728381    -2.818080
 H    -0.965937    -4.678964    -3.828146
 C     0.352317    -3.735839    -2.404943
 C     1.094261    -4.938154     1.173306
 H     0.718413    -5.829300     1.696667
 H     0.824729    -4.048110     1.762963
 H     2.195457    -4.994753     1.164534
 C     0.760423    -2.636282    -3.353558
 H     0.062481    -2.566584    -4.200058
 H     1.765779    -2.815993    -3.773598
 H     0.803726    -1.658022    -2.854843
 O     1.529324     0.858759    -1.855114
 C     2.111606     1.936985    -2.631685
 C     3.618328     1.912147    -2.316540
 C     1.813477     1.809271    -4.126873
 H     1.683340     2.872784    -2.250577
 O     4.185082     3.174725    -2.740730
 C     4.369794     0.797791    -3.038465
 H     3.748203     1.827628    -1.230324
 C     2.572883     0.663947    -4.807014
 H     0.725269     1.721523    -4.262761
 H     2.109303     2.766489    -4.590579
 C     4.103453     4.218449    -1.887714
 C     4.080673     0.764466    -4.543762
 H     5.447184     0.912064    -2.837175
 H     4.060775    -0.154454    -2.576410
 H     2.367192     0.675546    -5.890062
 H     2.198937    -0.302932    -4.429644
 C     4.761921     5.444781    -2.469407
 O     3.568664     4.160193    -0.806613
 H     4.612251    -0.082453    -5.008077
 H     4.478291     1.681311    -5.012729
 H     5.810951     5.225451    -2.719916
 H     4.708617     6.268870    -1.748334
 H     4.257432     5.730743    -3.405323
132
INT3-D-syn-RR-BDI1 E(B3LYP-D3BJ(PCM)/SDD/6-311G(d,p))=-3856.230544
Zn    -2.077100    -0.742880     0.458379
 F    -5.699616     1.034968     3.141255
 F    -4.997825     2.791075     2.072312
 O    -0.213618    -0.124058    -0.323805
 N    -3.439933    -1.612376    -0.737228
 N    -3.228352     0.533708     1.511914
 C    -0.445650     0.717627    -1.298199
 C    -4.498210     0.634713     1.121529
 C    -5.470963     1.548235     1.910975
 C    -2.722164     1.250146     2.701919
 H    -3.546830     1.397546     3.412094
 C    -2.157356     2.645584     2.404183
 C    -1.821408     3.476592     3.487349
 H    -1.965695     3.119876     4.511684
 C    -1.327463     4.766131     3.280958
 H    -1.080660     5.396174     4.140005
 C    -1.165332     5.254100     1.979979
 H    -0.787502     6.266073     1.812807
 C    -1.505502     4.443274     0.894488
 H    -1.398610     4.826090    -0.123961
 C    -1.997911     3.148064     1.106326
 H    -2.270887     2.533606     0.247431
 C    -1.701930     0.374420     3.441895
 H    -1.382342     0.866127     4.371552
 H    -0.801180     0.195808     2.838110
 C     2.333717    -3.376402    -0.842535
 C     1.468812    -3.770199    -1.885733
 C     1.062153    -5.110941    -1.948789
 H     0.384891    -5.421215    -2.747762
 C     1.497379    -6.038807    -1.002847
 H     1.169624    -7.079615    -1.065093
 C     2.347772    -5.632962     0.027010
 H     2.689214    -6.359240     0.770205
 C     2.778076    -4.302177     0.130201
 C     1.000712    -2.770967    -2.913636
 H     0.269273    -3.225319    -3.594315
 H     0.528650    -1.897832    -2.438053
 H     1.837136    -2.381564    -3.518633
 C     3.681936    -3.870097     1.258846
 H     3.950745    -4.726495     1.894251
 O    -1.263205    -2.215336     1.559303
 C    -3.161483    -2.775658    -1.531503
 C    -4.675456    -1.123260    -0.739704
 O    -1.554638     1.143010    -1.575886
 C    -5.129887    -0.059069     0.078026
 F    -6.670955     1.674724     1.327293
 N     2.726482    -2.005205    -0.729474
 H     4.618203    -3.418257     0.892367
 H     3.191696    -3.112379     1.890760
 C    -0.146187    -2.454284     2.093222
 C    -2.804080    -2.648571    -2.892927
 C    -3.276037    -4.054172    -0.929015
 C    -5.727682    -1.749010    -1.637043
 H    -6.168564     0.206054    -0.084236
 C     3.856468    -1.585756    -1.280016
 C    -0.058116    -3.618937     3.057022
 O     0.921198    -1.809412     1.882246
 C    -2.560458    -3.817032    -3.633854
 C    -2.734722    -1.308219    -3.585105
 C    -3.018229    -5.189782    -1.707283
 C    -3.702637    -4.201646     0.510543
 H    -5.435368    -1.688068    -2.695452
 H    -5.849057    -2.818956    -1.408431
 H    -6.697850    -1.252739    -1.513695
 C     4.406752    -0.293679    -1.074007
 C     4.660622    -2.526031    -2.156531
 H     0.346929    -4.485254     2.508040
 H    -1.046655    -3.883941     3.452773
 H     0.640500    -3.383215     3.871425
 H    -2.292266    -3.724251    -4.690547
 C    -2.664449    -5.078604    -3.053118
 H    -1.959044    -1.313255    -4.366685
 H    -2.531001    -0.481925    -2.892945
 H    -3.688598    -1.075970    -4.092441
 H    -3.107898    -6.177546    -1.246875
 H    -3.000206    -3.692956     1.187346
 H    -4.696643    -3.758319     0.689897
 H    -3.754836    -5.263203     0.792999
 H     5.276552    -0.065683    -1.681566
 C     4.071726     0.665885    -0.103196
 H     5.084696    -3.343111    -1.551196
 H     4.029960    -3.001350    -2.921702
 H     5.487406    -1.999368    -2.649573
 H    -2.475354    -5.976223    -3.647798
 C     5.062079     1.850481    -0.034891
 N     3.042697     0.632134     0.736797
 F     5.816454     1.806126     1.082416
 F     5.911527     1.887302    -1.070428
 F     4.415682     3.034788    -0.037661
 C     2.932177     1.501806     1.932056
 C     3.066658     0.648119     3.200960
 H     3.773873     2.203650     1.967496
 C     1.661594     2.344816     1.852788
 C     4.214439    -0.147330     3.367727
 C     2.111883     0.653819     4.226258
 H     1.576883     3.023269     2.713509
 H     0.750453     1.730295     1.819866
 C     4.398558    -0.915189     4.518101
 H     4.978549    -0.158392     2.587542
 C     2.293458    -0.114904     5.382351
 H     1.213662     1.264125     4.135224
 C     3.434811    -0.903758     5.532921
 H     5.301613    -1.521880     4.626266
 H     1.534734    -0.092535     6.169280
 H     3.577481    -1.502452     6.436295
Zn     1.634571    -0.742503     0.381721
 H    -2.145487    -0.597444     3.702860
 H     1.680752     2.962037     0.944691
 O     0.667345     1.053721    -1.986210
 C     0.483308     1.925003    -3.131953
 C     0.489432     3.386237    -2.653161
 C     1.581145     1.636289    -4.152272
 H    -0.507029     1.712657    -3.555259
 O    -0.003395     4.151988    -3.778331
 C     1.878029     3.872069    -2.239236
 H    -0.223161     3.500194    -1.826664
 C     2.966410     2.126879    -3.712482
 H     1.590578     0.556394    -4.371669
 H     1.285387     2.150578    -5.082250
 C    -0.715985     5.269843    -3.521566
 C     2.940412     3.608374    -3.313590
 H     1.818821     4.940434    -1.978795
 H     2.153624     3.340844    -1.314469
 H     3.692109     1.960680    -4.525925
 H     3.312614     1.521933    -2.859014
 C    -1.152849     5.936966    -4.802632
 O    -0.961721     5.669279    -2.410189
 H     3.929379     3.918621    -2.939508
 H     2.728658     4.229486    -4.201680
 H    -0.272041     6.200884    -5.407963
 H    -1.732484     6.837776    -4.569187
 H    -1.761155     5.239838    -5.399032
149
INT1'-D-anti-RR-BDI1 E(B3LYP-D3BJ(PCM)/SDD/6-311G(d,p))=-4166.194962
Zn    -2.068286     0.934966     0.658710
 F    -2.660005     5.485534     1.487534
 F    -4.782234     5.046731     1.316550
 O    -0.025220     1.194749     0.530741
 N    -2.640498     0.286666     2.472084
 N    -2.997202     2.726642     0.661010
 C     0.767619     2.074499     0.943990
 C     0.277542     3.220742     1.803189
 H    -0.352154     3.888886     1.196703
 H    -0.359276     2.842539     2.616086
 H     1.116891     3.795224     2.212866
 C    -3.308756     3.222629     1.854413
 C    -3.662709     4.721687     1.982390
 C    -3.268993     3.441678    -0.610273
 H    -3.247059     4.525707    -0.443832
 C    -4.653349     3.114480    -1.182016
 C    -5.036854     1.796706    -1.484717
 H    -4.349101     0.966880    -1.307077
 C    -6.291668     1.534397    -2.042321
 H    -6.572216     0.502542    -2.271075
 C    -7.181390     2.578084    -2.316151
 H    -8.161562     2.368075    -2.752678
 C    -6.804455     3.892233    -2.029756
 H    -7.487923     4.719292    -2.240576
 C    -5.551502     4.154184    -1.466844
 H    -5.271346     5.185398    -1.237608
 C    -2.166730     3.134942    -1.630002
 H    -2.359675     3.680260    -2.565122
 H    -2.124174     2.062953    -1.872726
 C     2.070939     1.714959    -3.093756
 C     2.314422     3.082712    -3.362229
 C     1.354482     3.806058    -4.083566
 H     1.537255     4.862570    -4.298711
 C     0.179221     3.198366    -4.525842
 H    -0.556707     3.773669    -5.093045
 C    -0.060087     1.857364    -4.227400
 H    -0.989058     1.383144    -4.554379
 C     0.868792     1.097282    -3.501505
 C     3.574037     3.758586    -2.876179
 H     3.562565     4.829822    -3.123090
 H     3.687010     3.661695    -1.784040
 H     4.483801     3.322914    -3.321890
 C     0.574326    -0.340957    -3.161749
 H     0.512160    -0.488217    -2.071655
 O    -2.810649    -5.652134    -1.381823
 C    -2.570167    -1.108059     2.791260
 C    -3.145885     1.148114     3.342958
 O     2.015368     2.065203     0.675553
 C    -3.330719     2.532382     3.079113
 F    -3.843087     5.121136     3.248838
 N     3.062323     0.975975    -2.367305
 H    -0.389116    -0.654098    -3.587350
 H     1.352420    -1.023386    -3.542116
 C    -2.967535    -6.481060    -0.331406
 C    -3.631718    -1.957870     2.405964
 C    -1.419745    -1.622676     3.427262
 C    -3.587774     0.663119     4.710029
 H    -3.622788     3.121032     3.942796
 C     4.102633     0.458262    -3.015199
 C    -2.386449    -7.843489    -0.629374
 O    -3.505315    -6.168146     0.703108
 C    -3.521623    -3.329916     2.673533
 C    -4.846382    -1.408631     1.698070
 C    -1.358581    -2.999196     3.689717
 C    -0.269937    -0.717775     3.796078
 H    -4.449867    -0.015293     4.607162
 H    -2.798454     0.084565     5.211312
 H    -3.883464     1.501052     5.353687
 C     5.279054    -0.018933    -2.381775
 C     4.090564     0.407921    -4.530079
 H    -2.903612    -8.290041    -1.492804
 H    -2.497799    -8.491336     0.248182
 H    -1.323817    -7.749795    -0.900447
 H    -4.318622    -4.006510     2.357343
 C    -2.396147    -3.851263     3.311693
 H    -5.575588    -2.207048     1.499063
 H    -4.572073    -0.947133     0.735657
 H    -5.355155    -0.626943     2.285803
 H    -0.475996    -3.403831     4.193819
 H     0.154655    -0.234909     2.901232
 H    -0.575655     0.093359     4.477713
 H     0.533243    -1.283053     4.289423
 H     5.991810    -0.494331    -3.047953
 C     5.743257     0.230728    -1.072773
 H     3.134347     0.022017    -4.911933
 H     4.208337     1.420577    -4.948175
 H     4.910121    -0.214936    -4.910725
 H    -2.329006    -4.925514     3.498021
 C     7.237238    -0.106621    -0.869477
 N     5.044501     0.735590    -0.065231
 F     7.417813    -0.921185     0.191697
 F     7.788544    -0.730640    -1.917121
 F     7.968204     1.005591    -0.654398
 C     5.653395     1.261673     1.180587
 C     5.095597     0.580347     2.434006
 H     6.728314     1.056728     1.189358
 C     5.500120     2.790175     1.196353
 C     3.949649     1.045215     3.097911
 C     5.776347    -0.522675     2.977860
 H     5.925216     3.211101     2.120770
 H     4.445547     3.096381     1.129348
 C     3.496893     0.424728     4.267354
 H     3.401231     1.900204     2.702687
 C     5.328188    -1.142567     4.147363
 H     6.676745    -0.892748     2.483562
 C     4.184177    -0.670215     4.798065
 H     2.605239     0.806848     4.771137
 H     5.881365    -1.991960     4.556869
 H     3.835636    -1.147510     5.717593
Zn     3.058668     0.815291    -0.385744
 H     6.036189     3.223949     0.338589
 H    -1.179456     3.444987    -1.254954
 O    -2.732475    -2.069400    -1.995129
 C    -3.293376    -4.290277    -1.257311
 C    -2.427898    -3.451679    -2.215659
 C    -4.781779    -4.206282    -1.602861
 H    -3.113910    -3.962547    -0.224304
 C    -2.722355    -3.772003    -3.681249
 H    -1.370569    -3.629113    -1.973331
 C    -5.060613    -4.536392    -3.075669
 H    -5.347385    -4.865017    -0.925775
 H    -5.104112    -3.174114    -1.386867
 C    -4.216689    -3.661894    -4.013241
 H    -2.125580    -3.101390    -4.320734
 H    -2.371450    -4.800309    -3.871419
 H    -6.134271    -4.406656    -3.290897
 H    -4.831570    -5.600890    -3.260814
 H    -4.390474    -3.946086    -5.064509
 H    -4.527916    -2.608400    -3.912680
 O    -2.530253    -0.230860    -0.828260
 C    -2.058545    -1.412429    -0.997330
 O    -1.135997    -1.950443    -0.396796
 O     2.710461    -1.208659     0.081126
 C     1.818973    -2.217821     0.654974
 C     2.499796    -2.446592    -0.635576
 C     2.327183    -2.867344     1.926625
 H     0.766071    -1.921764     0.607759
 C     3.702260    -3.352640    -0.744073
 H     1.903184    -2.318325    -1.544727
 C     3.375081    -3.967459     1.685317
 H     1.460514    -3.278667     2.467045
 H     2.745394    -2.073552     2.567503
 C     4.393975    -3.585125     0.605774
 H     4.403769    -2.934199    -1.485968
 H     3.343534    -4.312900    -1.158125
 H     3.887718    -4.199526     2.632606
 H     2.862945    -4.896869     1.375298
 H     5.151360    -4.378068     0.495816
 H     4.935462    -2.672682     0.905391
149
INT1'-D-syn-RR-BDI1 E(B3LYP-D3BJ(PCM)/SDD/6-311G(d,p))=-4166.191092
Zn    -3.248050     0.005212    -0.037417
 F    -5.014409     2.973415    -3.154057
 F    -6.415434     1.365289    -3.581610
 O    -2.160848    -1.582898     0.136487
 N    -4.850394    -0.226371     1.146765
 N    -4.142108     0.700888    -1.668309
 C    -0.950437    -1.904702     0.346109
 C    -0.671331    -3.393143     0.389650
 H    -0.879675    -3.744595     1.414041
 H    -1.347807    -3.926155    -0.291007
 H     0.374012    -3.622385     0.153565
 C    -5.302223     1.319030    -1.456254
 C    -5.924924     2.151225    -2.598356
 C    -3.580724     0.455988    -3.022505
 H    -4.269295     0.844151    -3.781210
 C    -3.526106    -1.056162    -3.265244
 C    -2.324592    -1.773406    -3.339680
 H    -1.370070    -1.258776    -3.220271
 C    -2.330428    -3.154962    -3.568748
 H    -1.381502    -3.694363    -3.630417
 C    -3.536738    -3.840377    -3.724403
 H    -3.539112    -4.918113    -3.907045
 C    -4.743185    -3.134002    -3.653856
 H    -5.694026    -3.657735    -3.783769
 C    -4.734526    -1.756888    -3.428448
 H    -5.679770    -1.209145    -3.385394
 C    -2.250005     1.180108    -3.214404
 H    -1.866275     1.005710    -4.231376
 H    -1.467005     0.861036    -2.511906
 C     2.743611    -0.166328     3.193736
 C     1.635431     0.015237     4.052560
 C     1.632528     1.118935     4.919148
 H     0.782648     1.260377     5.592988
 C     2.692859     2.025843     4.935895
 H     2.676101     2.878394     5.619787
 C     3.776362     1.836314     4.077278
 H     4.610344     2.543793     4.089023
 C     3.823286     0.747256     3.194700
 C     0.478088    -0.953301     4.041612
 H    -0.308352    -0.635110     4.741016
 H     0.037061    -1.033869     3.036527
 H     0.788006    -1.971643     4.330259
 C     4.991164     0.566480     2.258374
 H     5.779071     1.305466     2.462051
 O     6.338557     2.141628    -0.624064
 C    -4.815451    -1.154836     2.235275
 C    -5.947610     0.456672     0.858358
 O    -0.037682    -1.066987     0.558532
 C    -6.081400     1.289230    -0.286752
 F    -6.938053     2.926954    -2.191428
 N     2.757492    -1.260808     2.273897
 H     5.442040    -0.435345     2.338964
 H     4.682468     0.687660     1.207993
 C     6.309443     3.327825    -0.399689
 C    -5.066139    -2.522482     1.974770
 C    -4.459475    -0.715911     3.530347
 C    -7.172387     0.326841     1.741440
 H    -6.985603     1.889599    -0.310449
 C     3.288124    -2.423579     2.622334
 C     7.398630     4.100813     0.304715
 O     5.290312     4.138858    -0.740599
 C    -4.970397    -3.434016     3.035137
 C    -5.407761    -2.994686     0.583606
 C    -4.368771    -1.664687     4.560025
 C    -4.197706     0.742795     3.812814
 H    -7.600580    -0.683736     1.638475
 H    -6.925430     0.453620     2.804662
 H    -7.944064     1.055180     1.461930
 C     3.411969    -3.536621     1.748390
 C     3.828487    -2.612070     4.026746
 H     8.254464     3.442293     0.494541
 H     7.013563     4.495462     1.258165
 H     7.707020     4.964284    -0.303436
 H    -5.167161    -4.492330     2.842228
 C    -4.624106    -3.014279     4.320338
 H    -5.655018    -4.066024     0.582997
 H    -4.561011    -2.841374    -0.105133
 H    -6.264573    -2.448656     0.157488
 H    -4.092541    -1.331714     5.564615
 H    -3.652327     1.221876     2.988036
 H    -5.137216     1.310201     3.937378
 H    -3.620588     0.867381     4.741003
 H     3.776925    -4.441132     2.223659
 C     3.225747    -3.619865     0.358635
 H     4.687099    -1.943101     4.196338
 H     3.076759    -2.349802     4.785801
 H     4.157533    -3.645420     4.192407
 H    -4.549286    -3.740491     5.133699
 C     3.559863    -5.011357    -0.227412
 N     2.778178    -2.666622    -0.456722
 F     4.542768    -4.961969    -1.139216
 F     3.942314    -5.902632     0.697469
 F     2.468933    -5.538998    -0.830225
 C     2.844371    -2.780748    -1.932836
 C     4.157733    -2.243254    -2.507852
 H     2.785023    -3.834838    -2.228935
 C     1.631593    -2.094230    -2.574144
 C     4.753135    -1.059065    -2.049000
 C     4.774604    -2.934812    -3.561901
 H     1.687800    -2.191865    -3.668859
 H     1.572003    -1.021025    -2.338379
 C     5.938779    -0.584347    -2.619865
 H     4.295606    -0.488739    -1.238784
 C     5.952389    -2.458713    -4.144043
 H     4.332612    -3.867549    -3.924839
 C     6.540582    -1.282085    -3.671276
 H     6.384580     0.330835    -2.224761
 H     6.416905    -3.016292    -4.962014
 H     7.468152    -0.913073    -4.117282
Zn     2.008793    -1.032797     0.417923
 H    -2.401804     2.262350    -3.094435
 H     0.698409    -2.570860    -2.235955
 O     1.895896     2.808496    -1.075859
 C     4.140859     3.587142    -1.432047
 C     3.000578     3.425949    -0.405270
 C     3.764132     4.550335    -2.556146
 H     4.415386     2.598591    -1.823618
 C     2.534531     4.784224     0.124467
 H     3.338889     2.776968     0.413551
 C     3.287297     5.908556    -2.021779
 H     4.625445     4.670750    -3.233125
 H     2.959290     4.071154    -3.136851
 C     2.145450     5.744622    -1.008402
 H     1.691598     4.626413     0.816804
 H     3.359631     5.216187     0.715155
 H     2.966204     6.548333    -2.860345
 H     4.135494     6.424325    -1.539274
 H     1.861713     6.724998    -0.590398
 H     1.254010     5.346917    -1.522674
 O     2.375705     0.809857    -0.147432
 C     1.631299     1.464660    -0.966568
 O     0.704376     1.039625    -1.641633
 O    -2.325928     1.757584     0.732944
 C    -1.028480     2.138515     1.295967
 C    -1.498666     2.734690     0.032767
 C    -1.077029     2.913124     2.598987
 H    -0.311888     1.314694     1.227082
 C    -2.069062     4.130668    -0.005856
 H    -1.056628     2.349532    -0.890514
 C    -1.431491     4.400289     2.421370
 H    -0.098525     2.808360     3.094046
 H    -1.803965     2.418162     3.263304
 C    -2.526383     4.626226     1.372526
 H    -2.893883     4.161562    -0.737912
 H    -1.276005     4.788899    -0.403927
 H    -1.729583     4.826948     3.392617
 H    -0.526510     4.952099     2.108610
 H    -2.783924     5.695819     1.312499
 H    -3.447875     4.096901     1.668959
149
TS1'-D-anti-RR-BDI1 E(B3LYP-D3BJ(PCM)/SDD/6-311G(d,p))=-4166.185716
Zn    -2.984084     0.287300    -0.419783
 F    -5.351273    -3.725966    -0.089564
 F    -6.871616    -2.487687     0.850068
 O    -1.272703    -0.638622    -0.979932
 N    -4.026417     1.045324    -1.960092
 N    -4.335150    -1.030755     0.267969
 C    -0.927224    -1.759603    -1.445990
 C    -1.985805    -2.686253    -2.017319
 H    -2.683391    -2.127815    -2.658361
 H    -1.529769    -3.510474    -2.579098
 H    -2.580539    -3.104730    -1.189818
 C    -5.284737    -1.398354    -0.587466
 C    -6.142506    -2.643436    -0.267529
 C    -4.240839    -1.560657     1.647061
 H    -4.664016    -2.570998     1.695641
 C    -5.022037    -0.705265     2.648972
 C    -5.901956    -1.320197     3.551661
 H    -6.058190    -2.401002     3.498712
 C    -6.592055    -0.570965     4.509494
 H    -7.274911    -1.071922     5.200900
 C    -6.415030     0.813131     4.576975
 H    -6.956059     1.402701     5.321695
 C    -5.540557     1.437804     3.682080
 H    -5.392302     2.520147     3.726873
 C    -4.848258     0.686152     2.728258
 H    -4.160054     1.193935     2.048392
 C    -2.771840    -1.692828     2.063853
 H    -2.703674    -2.100104     3.082624
 H    -2.263293    -0.717681     2.065352
 C     1.510238    -3.633630     1.551980
 C     0.794119    -4.765276     1.096325
 C    -0.189341    -5.316378     1.930656
 H    -0.743610    -6.194670     1.587732
 C    -0.465953    -4.764378     3.182084
 H    -1.233003    -5.209406     3.821034
 C     0.236888    -3.638020     3.611022
 H     0.017967    -3.197795     4.587939
 C     1.226639    -3.051486     2.808531
 C     1.073932    -5.361043    -0.261633
 H     0.428351    -6.231695    -0.447787
 H     0.897133    -4.619643    -1.057143
 H     2.120872    -5.691669    -0.362908
 C     1.971460    -1.826534     3.278398
 H     1.571400    -1.468031     4.237822
 O     1.674054     2.297371     0.714553
 C    -3.622424     2.278472    -2.560815
 C    -5.104072     0.406006    -2.393456
 O     0.269229    -2.169696    -1.467553
 C    -5.608613    -0.787273    -1.811073
 F    -7.002446    -2.963680    -1.243160
 N     2.496333    -3.044282     0.700967
 H     3.047459    -2.025997     3.418175
 H     1.898088    -1.012842     2.541142
 C     2.176452     1.167898     0.577570
 C    -4.071106     3.498250    -2.004239
 C    -2.737253     2.263597    -3.662752
 C    -5.886261     0.962445    -3.567010
 H    -6.423613    -1.247232    -2.360373
 C     3.756888    -3.451821     0.749651
 O     1.544681     0.112413     0.280699
 C    -3.637260     4.698752    -2.585993
 C    -4.975769     3.509928    -0.797570
 C    -2.330233     3.488152    -4.213571
 C    -2.230192     0.959729    -4.229086
 H    -6.329757     1.934703    -3.298721
 H    -5.237387     1.147703    -4.435499
 H    -6.695864     0.284421    -3.864265
 C     4.775024    -3.009893    -0.135347
 C     4.170486    -4.482981     1.782424
 H    -3.984264     5.646515    -2.164948
 C    -2.776973     4.699634    -3.684667
 H    -5.275983     4.536330    -0.541933
 H    -4.461925     3.074873     0.075253
 H    -5.891517     2.917938    -0.955170
 H    -1.651604     3.484549    -5.071067
 H    -1.724360     0.364309    -3.452940
 H    -3.045993     0.332443    -4.625165
 H    -1.517786     1.135999    -5.047430
 H     5.763777    -3.395822     0.089174
 C     4.675808    -2.255547    -1.319664
 H     3.868068    -4.178614     2.795252
 H     3.670960    -5.444926     1.585435
 H     5.255060    -4.648168     1.768897
 H    -2.451570     5.644702    -4.126638
 C     5.997430    -2.181183    -2.116475
 N     3.595779    -1.649132    -1.797876
 F     6.367287    -0.900307    -2.340035
 F     7.031081    -2.763263    -1.496729
 F     5.885067    -2.782699    -3.318688
 C     3.511480    -1.073705    -3.161296
 C     3.061289     0.387491    -3.115571
 H     4.500359    -1.055755    -3.629500
 C     2.628915    -1.974121    -4.037925
 C     1.715351     0.771347    -3.202776
 C     4.033900     1.395688    -3.000515
 H     2.513769    -1.541224    -5.044005
 H     1.631600    -2.122927    -3.599719
 C     1.351519     2.122517    -3.174683
 H     0.936234     0.014096    -3.299167
 C     3.675412     2.745192    -2.974419
 H     5.087372     1.114093    -2.940294
 C     2.329251     3.113652    -3.060869
 H     0.298140     2.402601    -3.247194
 H     4.450839     3.511666    -2.893676
 H     2.043520     4.168578    -3.045577
Zn     1.987649    -1.594721    -0.593828
 H     3.101754    -2.962725    -4.137689
 H    -2.224738    -2.369116     1.391037
 O    -2.237985     1.756537     0.650442
 C    -0.473548     2.331945     0.260247
 C    -1.060568     1.716010     1.453813
 C    -0.517686     3.810981     0.048969
 H    -0.233057     1.653790    -0.555625
 C    -1.141277     2.571385     2.709271
 H    -0.696983     0.697980     1.655725
 C    -0.485619     4.607182     1.362006
 H     0.325348     4.078621    -0.604914
 H    -1.433919     4.029672    -0.526309
 C    -1.461165     4.039810     2.401074
 H    -1.890608     2.133457     3.389453
 H    -0.164062     2.503681     3.218222
 H    -0.715945     5.664693     1.152882
 H     0.536385     4.577249     1.774136
 H    -1.409675     4.632015     3.328985
 H    -2.496811     4.120226     2.028242
 O     3.512058     0.997615     0.776724
 C     4.318117     2.152617     1.075399
 C     4.153183     2.513992     2.565034
 C     5.764981     1.811675     0.720331
 H     3.952279     2.995757     0.471901
 O     4.810236     3.789908     2.757357
 C     4.787771     1.476863     3.491294
 H     3.088128     2.648778     2.786705
 C     6.376148     0.759794     1.656534
 H     5.804524     1.473845    -0.326764
 H     6.345167     2.747613     0.785321
 C     4.083847     4.836844     3.208361
 C     6.247899     1.177944     3.127346
 H     4.696483     1.822352     4.534116
 H     4.188617     0.554342     3.407544
 H     7.434893     0.599917     1.393352
 H     5.865439    -0.205712     1.499409
 C     4.948276     6.069303     3.328196
 O     2.909328     4.785602     3.476910
 H     6.645887     0.390143     3.788340
 H     6.857899     2.079812     3.310065
 H     5.799672     5.868585     3.996287
 H     4.350783     6.902348     3.716967
 H     5.363874     6.331364     2.342928
149
TS1'-D-anti-RR-BDI1 E(B3LYP-D3BJ(PCM)/SDD/6-311G(d,p))=-4166.178328
Zn     3.107787     0.120226     0.313822
 F     5.194383    -3.343855    -2.152392
 F     6.700040    -1.800247    -2.442982
 O     1.379596    -0.927294     0.617743
 N     4.339230     0.022516     1.907417
 N     4.261767    -0.842815    -1.018864
 C     0.995703    -2.116816     0.758900
 C     2.007006    -3.243286     0.880374
 H     2.078674    -3.747055    -0.097587
 H     3.004914    -2.879501     1.156540
 H     1.656426    -3.990635     1.605711
 C     5.260051    -1.578016    -0.544909
 C     6.032528    -2.506476    -1.508386
 C     3.935686    -0.721061    -2.453456
 H     4.587830    -1.370486    -3.050687
 C     4.225700     0.702347    -2.951177
 C     3.430814     1.327440    -3.924514
 H     2.542098     0.827712    -4.311873
 C     3.760280     2.593789    -4.420962
 H     3.124953     3.056884    -5.180716
 C     4.890855     3.264006    -3.949680
 H     5.147605     4.253676    -4.335879
 C     5.692069     2.652792    -2.980434
 H     6.582650     3.163161    -2.604178
 C     5.362669     1.387547    -2.489674
 H     6.003185     0.922539    -1.738336
 C     2.504382    -1.206164    -2.703175
 H     2.268280    -1.220530    -3.776197
 H     1.757991    -0.577289    -2.195126
 C    -1.794906    -3.125968    -2.299890
 C    -1.189391    -4.395781    -2.148536
 C    -0.308121    -4.841489    -3.144261
 H     0.159808    -5.824181    -3.036721
 C    -0.024594    -4.055493    -4.261932
 H     0.660939    -4.420865    -5.030793
 C    -0.617147    -2.798934    -4.390072
 H    -0.395048    -2.177215    -5.262129
 C    -1.500798    -2.310386    -3.416150
 C    -1.471936    -5.246675    -0.934815
 H    -0.929737    -6.201864    -0.991251
 H    -1.162456    -4.725480    -0.014772
 H    -2.544890    -5.475102    -0.826154
 C    -2.117369    -0.940776    -3.558156
 H    -1.749912    -0.435579    -4.462899
 O    -1.438541     2.447651    -0.548630
 C     4.114706     0.886813     3.024492
 C     5.385988    -0.790429     1.886152
 O    -0.224191    -2.462380     0.796283
 C     5.739826    -1.605407     0.777707
 F     6.938051    -3.277640    -0.893282
 N    -2.672802    -2.649907    -1.276993
 H    -3.217435    -0.984957    -3.623103
 H    -1.880587    -0.312432    -2.686067
 C    -2.034600     1.369437    -0.327408
 C     4.629096     2.203537     2.988403
 C     3.335728     0.440886     4.116246
 C     6.308036    -0.858307     3.088183
 H     6.568795    -2.281771     0.959029
 C    -3.970656    -2.914050    -1.329176
 O    -1.481978     0.238171    -0.259665
 C     4.374901     3.051640     4.076002
 C     5.407528     2.695129     1.793650
 C     3.107735     1.322816     5.183401
 C     2.748254    -0.949197     4.130692
 H     6.808714     0.111878     3.236568
 H     5.750757    -1.062914     4.013976
 H     7.078425    -1.628529     2.957971
 C    -4.887549    -2.619877    -0.285369
 C    -4.544918    -3.614566    -2.545923
 H     4.773261     4.069927     4.057440
 C     3.624831     2.618615     5.169874
 H     5.776191     3.717751     1.959554
 H     4.770500     2.701152     0.893366
 H     6.275705     2.054670     1.568857
 H     2.511683     0.982111     6.034605
 H     2.118371    -1.118064     3.243604
 H     3.524995    -1.731761     4.117277
 H     2.131633    -1.106400     5.027159
 H    -5.924541    -2.833376    -0.522912
 C    -4.636280    -2.241052     1.046767
 H    -4.249101    -3.109140    -3.477008
 H    -4.155972    -4.643152    -2.613936
 H    -5.640066    -3.663029    -2.498172
 H     3.438308     3.292752     6.009606
 C    -5.887710    -2.291667     1.951350
 N    -3.469995    -1.886903     1.573443
 F    -6.096146    -1.110653     2.573739
 F    -7.017180    -2.564695     1.286724
 F    -5.768371    -3.235218     2.908005
 C    -3.225400    -1.772786     3.030289
 C    -2.607352    -0.418675     3.381503
 H    -4.171300    -1.808745     3.580034
 C    -2.400646    -2.980524     3.498207
 C    -1.225933    -0.225034     3.523133
 C    -3.458990     0.677387     3.604229
 H    -2.167959    -2.898824     4.571490
 H    -1.459343    -3.073708     2.937562
 C    -0.709450     1.026230     3.880240
 H    -0.537750    -1.055999     3.363786
 C    -2.948512     1.926890     3.960608
 H    -4.537787     0.540477     3.503837
 C    -1.568260     2.105338     4.101830
 H     0.369310     1.155445     3.993833
 H    -3.631246     2.762087     4.138749
 H    -1.163881     3.078739     4.391216
Zn    -1.954796    -1.603768     0.289594
 H    -2.980538    -3.901823     3.338395
 H     2.394062    -2.235036    -2.334113
 O     2.362027     1.898268     0.067419
 C     1.106117     2.274464     0.625989
 C     0.631585     2.221955    -0.765727
 C     1.119214     3.640733     1.317267
 H     0.669354     1.492070     1.262193
 C     0.893044     3.361103    -1.702198
 H     0.429307     1.226538    -1.153912
 C     0.908506     4.825490     0.355887
 H     0.342880     3.652659     2.098378
 H     2.089160     3.720137     1.834927
 C     1.537534     4.577048    -1.018822
 H     1.511322     2.999024    -2.538358
 H    -0.084355     3.631045    -2.134365
 H     1.313023     5.747909     0.803854
 H    -0.174151     4.992327     0.219889
 H     1.416373     5.461302    -1.665233
 H     2.619452     4.401106    -0.910334
 O    -3.379771     1.374124    -0.166142
 C    -4.091530     2.624251    -0.268537
 C    -4.333363     2.932768    -1.756826
 C    -5.396794     2.484495     0.512210
 H    -3.462260     3.419880     0.153523
 O    -4.837833     4.288184    -1.796727
 C    -5.336024     1.972478    -2.399463
 H    -3.378622     2.913050    -2.297364
 C    -6.377922     1.501815    -0.141111
 H    -5.160736     2.182820     1.544082
 H    -5.852411     3.487853     0.560744
 C    -4.448656     5.081082    -2.819940
 C    -6.645526     1.873660    -1.605765
 H    -5.514464     2.286727    -3.440335
 H    -4.855391     0.980568    -2.445935
 H    -7.320299     1.481907     0.430572
 H    -5.960346     0.482404    -0.091414
 C    -5.064622     6.454015    -2.696977
 O    -3.712004     4.723964    -3.704948
 H    -7.312811     1.132291    -2.075577
 H    -7.172145     2.843113    -1.650815
 H    -6.162149     6.375546    -2.738231
 H    -4.705179     7.093235    -3.512027
 H    -4.807131     6.897663    -1.723264
149
TS1'-D-syn-RR-BDI1 E(B3LYP-D3BJ(PCM)/SDD/6-311G(d,p))=-4166.183483
Zn    -2.053156    -1.255139    -0.091831
 F    -5.433323     0.559718    -2.849295
 F    -5.340530    -1.412001    -3.759456
 O    -0.345835    -2.187716    -0.498048
 N    -3.224119    -2.505780     0.949352
 N    -3.248064    -0.921337    -1.670388
 C     0.870737    -1.852750    -0.491831
 C     1.883857    -2.920043    -0.857873
 H     2.534627    -3.119754     0.007994
 H     1.385090    -3.846535    -1.164692
 H     2.533791    -2.561682    -1.669342
 C    -4.533150    -1.208124    -1.512277
 C    -5.541203    -0.761847    -2.594488
 C    -2.663030    -0.366969    -2.910070
 H    -3.447042    -0.181842    -3.654765
 C    -1.731858    -1.407547    -3.549906
 C    -0.424299    -1.108323    -3.957722
 H    -0.014564    -0.110410    -3.799353
 C     0.377033    -2.076021    -4.575864
 H     1.391928    -1.816061    -4.889065
 C    -0.114766    -3.363570    -4.795990
 H     0.510487    -4.118737    -5.279250
 C    -1.418973    -3.674794    -4.396270
 H    -1.820251    -4.677302    -4.567331
 C    -2.214931    -2.707381    -3.781413
 H    -3.232266    -2.963737    -3.479433
 C    -2.005926     0.987128    -2.628316
 H    -1.602324     1.423700    -3.553829
 H    -1.181319     0.898168    -1.903493
 C     3.536981    -0.076944     3.156196
 C     2.464235    -0.696664     3.836842
 C     2.082138    -0.186983     5.087095
 H     1.257349    -0.665203     5.622380
 C     2.733906     0.910306     5.650027
 H     2.424081     1.291650     6.626318
 C     3.779770     1.522588     4.957875
 H     4.288328     2.388476     5.391291
 C     4.194775     1.048571     3.704858
 C     1.732126    -1.868961     3.232401
 H     0.967715    -2.258817     3.918609
 H     1.224585    -1.579197     2.299039
 H     2.412462    -2.698335     2.979470
 C     5.302657     1.741436     2.950284
 H     5.697416     2.590163     3.527156
 O    -1.533737     0.351325     0.962497
 C    -2.668404    -3.284968     2.011852
 C    -4.510491    -2.593229     0.643259
 O     1.269867    -0.690775    -0.189979
 C    -5.121294    -1.916051    -0.446317
 F    -6.819304    -0.974113    -2.254539
 N     3.929658    -0.545801     1.862992
 H     6.144694     1.066618     2.725692
 H     4.941535     2.123655     1.981692
 C    -2.022348     1.515590     1.050845
 C    -2.115141    -4.553293     1.719769
 C    -2.618818    -2.753846     3.321145
 C    -5.417188    -3.480237     1.474876
 H    -6.198445    -2.034667    -0.504221
 C     4.900153    -1.438864     1.732750
 O    -1.386024     2.552462     1.321246
 C    -1.537930    -5.288970     2.764767
 C    -2.128708    -5.096137     0.311978
 C    -2.032591    -3.525730     4.335363
 C    -3.171049    -1.382562     3.623328
 H    -5.092456    -4.530579     1.408889
 H    -5.371168    -3.208464     2.540229
 H    -6.459061    -3.416413     1.136983
 C     5.430602    -1.857551     0.482320
 C     5.516774    -2.060989     2.969700
 H    -1.112680    -6.272887     2.547298
 C    -1.497733    -4.786013     4.065593
 H    -1.669709    -6.094785     0.274078
 H    -1.572326    -4.431938    -0.368834
 H    -3.151300    -5.180536    -0.091531
 H    -1.999175    -3.125227     5.352615
 H    -2.680442    -0.615640     3.004855
 H    -4.250784    -1.312472     3.410347
 H    -3.021906    -1.124891     4.681923
 H     6.134833    -2.681105     0.542369
 C     5.266115    -1.293128    -0.794590
 H     6.046385    -1.295493     3.558588
 H     4.744992    -2.481885     3.631193
 H     6.232218    -2.849834     2.705935
 H    -1.046059    -5.374506     4.868354
 C     6.124492    -1.963642    -1.889714
 N     4.452588    -0.296301    -1.131887
 F     7.009483    -1.111793    -2.435697
 F     6.827284    -3.014497    -1.448490
 F     5.337192    -2.425328    -2.887773
 C     4.527815     0.415580    -2.427182
 C     5.438880     1.644802    -2.357266
 H     4.940607    -0.242626    -3.200920
 C     3.118520     0.799843    -2.895136
 C     5.239818     2.656223    -1.402597
 C     6.474842     1.800846    -3.289669
 H     3.170542     1.305025    -3.871081
 H     2.637148     1.493102    -2.188953
 C     6.062231     3.786065    -1.380785
 H     4.429747     2.573753    -0.673386
 C     7.295478     2.933025    -3.272158
 H     6.649971     1.020785    -4.035072
 C     7.093670     3.929609    -2.314514
 H     5.892137     4.562325    -0.629719
 H     8.098344     3.032019    -4.007602
 H     7.735767     4.814099    -2.295383
Zn     3.045656     0.181299     0.215293
 H    -2.746918     1.694434    -2.231512
 H     2.481654    -0.091725    -2.993190
 O     2.429244     2.022020     0.521531
 C     0.765582     2.218138     1.425083
 C     1.189239     2.544886     0.058846
 C     0.993256     3.173972     2.552143
 H     0.526926     1.174313     1.618370
 C     1.243170     4.018091    -0.316986
 H     0.717379     1.928745    -0.721697
 C     0.931136     4.643690     2.113645
 H     0.253846     2.955427     3.336476
 H     1.976701     2.929244     2.987802
 C     1.741229     4.898524     0.836274
 H     1.881630     4.134421    -1.208499
 H     0.222340     4.320275    -0.609067
 H     1.287695     5.287003     2.934542
 H    -0.123724     4.908957     1.932404
 H     1.672812     5.960578     0.549248
 H     2.808123     4.688693     1.022988
 O    -3.361838     1.589712     0.835265
 C    -3.988668     2.887364     0.807170
 C    -5.212357     2.722825    -0.112467
 C    -4.373028     3.359404     2.211380
 H    -3.283866     3.594366     0.349535
 O    -5.722834     4.038774    -0.433497
 C    -6.342838     1.926581     0.534208
 H    -4.888439     2.244506    -1.045073
 C    -5.483034     2.507443     2.839481
 H    -3.468234     3.377348     2.837705
 H    -4.716996     4.404690     2.122340
 C    -5.155656     4.694864    -1.468456
 C    -6.715659     2.447485     1.927863
 H    -7.211897     1.933726    -0.143372
 H    -6.003017     0.880016     0.604918
 H    -5.752340     2.913888     3.828435
 H    -5.103623     1.484997     3.011943
 C    -5.830015     6.025571    -1.698323
 O    -4.232313     4.261184    -2.113447
 H    -7.494747     1.805501     2.371140
 H    -7.153694     3.456607     1.834471
 H    -6.904984     5.875609    -1.881162
 H    -5.367307     6.529968    -2.554798
 H    -5.738500     6.652485    -0.797865
149
TS1'-D-syn-SS-BDI1 E(B3LYP-D3BJ(PCM)/SDD/6-311G(d,p))=-4166.181195
Zn    -3.088802     0.128946    -0.229693
Zn     2.033870    -1.205218     0.299371
 N     3.339511    -0.723250     1.748830
 O    -1.304951    -0.663627     0.292590
 C    -0.887926    -1.736378     0.814594
 O     0.333679    -2.049995     0.876321
 C    -1.881571    -2.707220     1.422571
 H    -1.395941    -3.653612     1.687889
 H    -2.717587    -2.887301     0.731195
 H    -2.307329    -2.257916     2.333555
 O     1.406182     2.524174    -1.302201
 C     2.024559     1.462667    -1.081100
 O    -2.448490     1.780932    -1.077142
 C    -1.317298     1.788141    -1.945679
 C    -0.676988     2.415706    -0.782945
 H    -0.385608     1.734696     0.013342
 H    -0.934191     0.784381    -2.179500
 C    -0.798008     3.890028    -0.542286
 C    -1.493349     2.648496    -3.186873
 O     1.496835     0.341376    -0.837145
 C    -0.860470     4.699736    -1.845579
 H    -1.709140     4.052840     0.057650
 H     0.048317     4.205353     0.085500
 C    -1.855378     4.100320    -2.847959
 H     0.146537     4.712012    -2.294590
 H    -1.122196     5.745162    -1.614596
 H    -1.874321     4.704831    -3.769642
 H    -2.874874     4.134125    -2.427320
 H    -2.256425     2.184127    -3.832196
 H    -0.539843     2.619780    -3.743228
 C    -5.091356    -1.787660    -1.049416
 C    -5.495069    -1.820567     0.313084
 H    -6.203652    -2.605623     0.556932
 C    -5.205177    -0.921157     1.355138
 N    -4.134674    -0.999113    -1.517863
 N    -4.360214     0.104921     1.318132
 C    -5.957396    -1.224959     2.669274
 C     4.411388    -2.675431    -0.443049
 C     5.104511    -1.908637     0.530868
 H     6.179141    -2.058482     0.540393
 C     5.688887    -0.560296     2.519898
 C     5.244038    -3.671368    -1.227539
 H     4.933595    -4.701226    -0.989820
 H     6.311708    -3.569932    -0.995955
 H     5.100002    -3.547031    -2.310982
 F     6.936141    -0.868192     2.141081
 F     5.650310     0.783614     2.635787
 F     5.526604    -1.074699     3.757222
 N     3.109856    -2.584974    -0.676557
 C     2.471813    -3.468142    -1.602393
 C     1.934297    -4.688466    -1.130826
 C     2.334027    -3.085934    -2.956090
 C     1.285613    -5.531029    -2.044840
 C     1.679108    -3.961277    -3.835272
 C     1.161487    -5.178035    -3.389372
 H     0.871731    -6.479052    -1.689754
 H     1.577008    -3.677169    -4.886561
 H     0.656425    -5.849399    -4.088676
 C     2.040312    -5.066779     0.325989
 H     1.514496    -4.334104     0.959562
 H     3.085963    -5.093407     0.673825
 H     1.601127    -6.058867     0.506111
 C     2.873948    -1.764557    -3.444998
 H     3.972086    -1.708144    -3.356191
 H     2.470968    -0.928046    -2.854015
 H     2.616169    -1.602746    -4.501659
 C     2.860774     0.021638     2.934814
 H     3.690704     0.217855     3.624052
 C    -5.830928    -2.711961    -1.995829
 H    -6.488871    -3.399313    -1.449269
 H    -6.448621    -2.128034    -2.696591
 H    -5.130604    -3.296038    -2.611045
 C    -3.893312    -0.895708    -2.924130
 C    -2.878465    -1.673480    -3.525559
 C    -4.636760     0.041920    -3.678799
 C    -2.641691    -1.517521    -4.899526
 C    -4.366560     0.162955    -5.049497
 C    -3.380077    -0.611770    -5.661253
 H    -1.861378    -2.120630    -5.371832
 H    -4.940063     0.882048    -5.641079
 H    -3.182608    -0.504564    -6.730867
 C    -5.677928     0.913429    -3.020591
 H    -6.480010     0.325717    -2.545078
 H    -5.229976     1.530016    -2.224757
 H    -6.145640     1.587195    -3.752893
 C    -2.054441    -2.639350    -2.711715
 H    -1.472539    -2.110387    -1.940659
 H    -2.680382    -3.377889    -2.184761
 H    -1.343809    -3.188656    -3.343953
 F    -5.081159    -1.405033     3.683218
 F    -6.702028    -2.336394     2.614048
 F    -6.785194    -0.225796     3.023499
 C    -4.299714     1.154291     2.359960
 H    -4.681480     0.769587     3.312572
 C     4.603116    -1.073442     1.547950
 O     3.382867     1.468038    -1.095348
 C     4.071674     2.723714    -1.257774
 C     5.397466     2.560872    -0.492381
 C     4.286656     3.056605    -2.736207
 H     3.469594     3.505187    -0.776256
 O     6.014230     3.864114    -0.364411
 C     6.386927     1.642965    -1.205010
 H     5.177304     2.186703     0.515554
 C     5.261348     2.092806    -3.424952
 H     3.307568     3.073957    -3.239105
 H     4.686827     4.084221    -2.785767
 C     5.620387     4.645876     0.663862
 C     6.598399     2.027388    -2.674698
 H     7.338155     1.647473    -0.648564
 H     5.982852     0.619218    -1.139255
 H     5.419730     2.404975    -4.470533
 H     4.811713     1.085258    -3.462428
 C     6.392351     5.942764     0.681705
 O     4.764451     4.333627     1.455326
 H     7.277005     1.304366    -3.156779
 H     7.097915     3.010594    -2.725573
 H     6.054539     6.561082     1.521707
 H     6.244892     6.481272    -0.267092
 H     7.469703     5.736066     0.773153
 C    -5.161956     2.367454     1.997935
 C    -6.150490     2.811002     2.888441
 C    -4.967630     3.082055     0.803310
 C    -6.929089     3.936188     2.598964
 H    -6.320820     2.263242     3.818722
 C    -5.748795     4.203713     0.510857
 H    -4.197752     2.774070     0.091501
 C    -6.732327     4.636080     1.406476
 H    -7.694678     4.262508     3.307949
 H    -5.584519     4.745561    -0.424599
 H    -7.341567     5.513773     1.175254
 C     1.876826    -0.847847     3.729232
 C     2.294867    -2.114830     4.172847
 C     0.586402    -0.421615     4.072267
 C     1.451422    -2.929074     4.929456
 H     3.300036    -2.464415     3.927178
 C    -0.262271    -1.234838     4.833777
 H     0.226522     0.556420     3.750311
 C     0.164794    -2.492252     5.263718
 H     1.801966    -3.908815     5.264942
 H    -1.262747    -0.877482     5.092946
 H    -0.497028    -3.126694     5.858888
 C     2.310695     1.388761     2.518710
 H     1.981189     1.959071     3.399977
 H     3.092518     1.978073     2.020112
 H     1.454664     1.292278     1.833313
 C    -2.841826     1.559774     2.611584
 H    -2.795111     2.322922     3.402830
 H    -2.244754     0.689977     2.923836
 H    -2.381568     1.986849     1.708108
157
TS1-D-syn-RR-BDI5 E(B3LYP-D3BJ(PCM)/SDD/6-311G(d,p))=-4207.473712
Zn    -2.199913     0.064639     0.169303
Zn     2.672232    -0.801275    -0.107824
 N     4.094287    -1.821652     0.938844
 O    -0.200484     0.467295     0.208263
 C     0.531040     0.705628     1.216510
 O     1.755306     0.378740     1.260673
 C    -0.025490     1.449540     2.411309
 H    -1.101048     1.301975     2.517907
 H     0.493754     1.140185     3.320254
 H     0.159732     2.519287     2.263554
 O     0.588876    -2.867101    -2.965817
 C     1.554854    -2.532932    -2.252155
 O    -2.394320    -0.658695    -1.683706
 C    -1.236498    -0.699416    -2.542980
 C    -1.342936    -2.079892    -2.090547
 H    -0.899496    -2.329443    -1.139461
 H    -0.391071    -0.145305    -2.142735
 C    -2.179013    -3.081158    -2.827699
 C    -1.531275    -0.388445    -3.996184
 O     1.418157    -1.980095    -1.093863
 C    -2.256812    -2.781866    -4.330989
 H    -3.180534    -3.077001    -2.385117
 H    -1.752115    -4.069368    -2.639222
 C    -2.604072    -1.310549    -4.591240
 H    -1.284965    -3.011814    -4.781814
 H    -3.000144    -3.439633    -4.796315
 H    -2.692844    -1.123369    -5.667650
 H    -3.579078    -1.078575    -4.144305
 H    -1.821836     0.666882    -4.082161
 H    -0.590343    -0.511893    -4.548430
 C     2.967253    -2.768884    -2.773326
 H     2.956981    -3.506703    -3.577596
 H     3.372303    -1.829148    -3.164689
 H     3.633772    -3.094681    -1.969961
 C    -3.937427     1.477185     2.030241
 C    -3.990189     0.329298     2.840053
 H    -4.573201     0.428551     3.741967
 C    -3.436319    -0.956288     2.633086
 N    -3.283791     1.629148     0.888089
 N    -2.666194    -1.277650     1.604301
 C    -4.753143     2.662286     2.570917
 C    -3.753173    -2.016010     3.667534
 H    -2.832111    -2.387880     4.129361
 H    -4.407933    -1.628125     4.449880
 H    -4.237762    -2.877180     3.195789
 F    -5.779810     2.966584     1.742626
 F    -3.983890     3.772718     2.689562
 F    -5.290904     2.443245     3.785174
 C    -2.198244    -2.615248     1.407985
 C    -2.975474    -3.479447     0.606597
 C    -0.946524    -3.018921     1.906047
 C    -2.464494    -4.739435     0.287643
 C    -0.469397    -4.290235     1.559652
 C    -1.211321    -5.142500     0.749514
 H    -3.057418    -5.405715    -0.333672
 H     0.496959    -4.600253     1.942843
 H    -0.820852    -6.121223     0.485259
 C    -0.110186    -2.138913     2.801854
 H     0.238111    -2.697261     3.676781
 H     0.791006    -1.786631     2.291087
 H    -0.664749    -1.264828     3.148014
 C    -4.322803    -3.041450     0.098703
 H    -4.793562    -3.832282    -0.491252
 H    -5.009508    -2.782627     0.910811
 H    -4.250359    -2.149628    -0.531446
 C    -3.311134     2.850356     0.071137
 C    -1.941722     3.550273     0.110296
 C    -3.686915     2.472383    -1.368364
 H    -4.073472     3.552724     0.408208
 C    -1.883259     4.754338    -0.837334
 H    -1.166417     2.824155    -0.166020
 H    -1.736847     3.855446     1.141813
 C    -3.637885     3.683941    -2.301905
 H    -2.970494     1.718774    -1.733806
 O    -4.982242     1.902294    -1.315488
 C    -2.259195     4.353223    -2.269154
 H    -0.879315     5.194090    -0.813366
 H    -2.577180     5.530239    -0.484896
 H    -3.894364     3.364029    -3.319391
 H    -4.413969     4.393122    -1.985037
 C    -5.264354     0.880274    -2.251980
 H    -2.245232     5.227852    -2.930051
 H    -1.506533     3.653669    -2.658797
 H    -5.776659     1.300324    -3.132712
 H    -4.330968     0.417863    -2.596026
 C    -6.126205    -0.184644    -1.610838
 C    -6.482876    -1.317127    -2.352823
 C    -6.563041    -0.069356    -0.288537
 C    -7.264304    -2.320828    -1.783273
 H    -6.143736    -1.413996    -3.382537
 C    -7.347510    -1.074717     0.281089
 H    -6.290411     0.809965     0.281151
 C    -7.701023    -2.201639    -0.461129
 H    -7.532226    -3.195868    -2.369378
 H    -7.681633    -0.973638     1.310323
 H    -8.309731    -2.983273    -0.015095
 C     5.201319    -0.223588    -1.438929
 C     5.830638    -1.188314    -0.634292
 H     6.851266    -1.415648    -0.898866
 C     5.348464    -1.872272     0.505351
 C     6.355622    -2.714353     1.264275
 C     6.067923     0.292608    -2.601469
 N     3.958502     0.218601    -1.325534
 C     3.718697    -2.531713     2.118993
 C     3.247465    -3.854707     2.017002
 C     3.765259    -1.872642     3.362283
 C     2.859954    -4.518798     3.186132
 C     3.355394    -2.564917     4.506474
 C     2.911037    -3.883104     4.425466
 H     2.512294    -5.546644     3.117026
 H     3.391235    -2.060353     5.468654
 H     2.603953    -4.412469     5.322970
 C     3.138725    -4.527887     0.672454
 H     2.418948    -4.000792     0.037673
 H     4.095035    -4.535380     0.136932
 H     2.804848    -5.564084     0.781796
 C     4.230949    -0.442188     3.442530
 H     3.576885     0.196981     2.842557
 H     4.218085    -0.082468     4.475833
 H     5.247523    -0.316401     3.051513
 H     6.459608    -2.349092     2.291894
 H     6.023051    -3.755055     1.335701
 H     7.335771    -2.688659     0.785108
 F     7.257036    -0.334599    -2.702713
 F     5.423179     0.079117    -3.779929
 F     6.332841     1.609649    -2.519061
 C     3.437371     1.383503    -2.045317
 C     2.051289     1.073017    -2.629397
 C     3.333643     2.573808    -1.071399
 H     4.091664     1.691588    -2.861507
 C     1.439527     2.294545    -3.324393
 H     1.384147     0.764062    -1.815119
 H     2.126564     0.226823    -3.321090
 C     2.741969     3.801592    -1.764755
 H     2.674273     2.277905    -0.245077
 O     4.628260     2.884334    -0.562378
 C     1.366990     3.488195    -2.364924
 H     0.440391     2.043561    -3.702494
 H     2.048610     2.563129    -4.198720
 H     2.675885     4.617436    -1.037663
 H     3.437136     4.125543    -2.551033
 C     4.757250     2.701129     0.841851
 H     0.963806     4.370715    -2.875685
 H     0.668432     3.249194    -1.551248
 H     4.480226     1.677719     1.125644
 H     5.826593     2.826604     1.044675
 C     3.943353     3.706094     1.631946
 C     3.027205     3.297891     2.604243
 C     4.084404     5.075007     1.366062
 C     2.271418     4.238695     3.309855
 H     2.893767     2.239090     2.797054
 C     3.328461     6.015294     2.062783
 H     4.781426     5.392271     0.595423
 C     2.418714     5.598726     3.039694
 H     1.564555     3.906498     4.065651
 H     3.446728     7.073561     1.846259
 H     1.829226     6.331270     3.583998
157
TS1-D-syn-SS-BDI5 E(B3LYP-D3BJ(PCM)/SDD/6-311G(d,p))=-4207.469146
Zn     2.190355     0.119537     0.217737
Zn    -2.613995     0.017128    -0.532679
 N    -4.527926    -0.723263    -0.596091
 O     0.206662     0.425779     0.543619
 C    -0.492081    -0.188906     1.404401
 O    -1.689505    -0.539548     1.178899
 C     0.065279    -0.532952     2.769335
 H    -0.639484    -0.186303     3.531291
 H     1.046593    -0.090421     2.940136
 H     0.151366    -1.620480     2.860767
 O    -0.695795     0.113999    -4.046337
 C    -1.658954    -0.200982    -3.311287
 O     2.406931     0.611248    -1.697226
 C     1.361261     1.347950    -2.361734
 C     1.193627     0.013317    -2.937452
 H     0.643734    -0.698694    -2.347130
 H     0.566530     1.677090    -1.691316
 C     1.973608    -0.418556    -4.145859
 C     1.889669     2.453800    -3.252785
 O    -1.522074    -0.603561    -2.096005
 C     2.305118     0.758759    -5.072989
 H     2.896284    -0.902702    -3.806571
 H     1.388241    -1.179469    -4.668896
 C     2.895850     1.937933    -4.289015
 H     1.381716     1.078302    -5.570940
 H     2.997863     0.424220    -5.853856
 H     3.168183     2.749756    -4.973430
 H     3.815965     1.623654    -3.781021
 H     2.330984     3.227896    -2.614433
 H     1.030076     2.905414    -3.763240
 C    -3.066010    -0.130752    -3.884261
 H    -3.052697     0.298183    -4.887234
 H    -3.715988     0.463792    -3.234891
 H    -3.488831    -1.139537    -3.921982
 C     4.054174     0.477828     2.454940
 C     3.870257    -0.890768     2.766867
 H     4.365897    -1.218574     3.667387
 C     3.225492    -1.899931     2.034740
 N     3.423594     1.109158     1.474548
 N     2.575232    -1.772106     0.888307
 C     3.319586    -3.293733     2.674115
 C    -4.334536     2.399448    -0.703693
 C    -5.449453     1.536476    -0.794921
 H    -6.396780     2.041738    -0.895197
 C    -6.959464    -0.411471    -0.868250
 C    -4.636912     3.884906    -0.668714
 H    -4.193156     4.337884     0.223976
 H    -5.712518     4.069730    -0.659015
 H    -4.200329     4.398032    -1.531557
 F    -7.877740     0.534928    -1.143616
 F    -7.049016    -1.326196    -1.865653
 F    -7.360500    -1.013782     0.274942
 N    -3.069202     1.999265    -0.654540
 C    -2.014869     2.967207    -0.614792
 C    -1.449611     3.312898     0.629705
 C    -1.518349     3.526065    -1.809435
 C    -0.355877     4.181670     0.653190
 C    -0.434504     4.410797    -1.736880
 C     0.163656     4.722520    -0.520374
 H     0.085192     4.445164     1.608064
 H    -0.056011     4.850654    -2.655837
 H     1.024099     5.383093    -0.479594
 C    -2.044307     2.810781     1.918676
 H    -2.295262     1.749333     1.889879
 H    -2.980758     3.328810     2.153385
 H    -1.361075     2.981927     2.755719
 C    -2.103288     3.194123    -3.161199
 H    -3.144599     2.872602    -3.097562
 H    -1.542952     2.388860    -3.649619
 H    -2.056277     4.066853    -3.821451
 C    -4.717993    -2.171681    -0.432402
 C    -4.112509    -2.622660     0.905828
 H    -5.772524    -2.441562    -0.389639
 C    -4.245952    -4.137339     1.087939
 H    -3.049325    -2.350422     0.925010
 C    -4.183349    -4.456800    -1.414664
 C    -3.593647    -4.900648    -0.070035
 H    -3.796245    -4.423872     2.046801
 H    -5.314584    -4.382512     1.151305
 H    -3.678260    -4.968574    -2.242975
 H    -5.240674    -4.753772    -1.459154
 H    -3.720940    -5.981129     0.066770
 H    -2.511631    -4.709759    -0.065913
 C    -4.076424    -2.937826    -1.601272
 H    -3.023590    -2.641623    -1.694813
 H    -4.574317    -2.628905    -2.526904
 O    -4.800428    -1.923636     1.932661
 C     5.070632     1.228218     3.289735
 H     5.363699     0.652674     4.169910
 H     5.966277     1.403350     2.680975
 H     4.700924     2.206587     3.605578
 C     3.592153     2.514435     1.276968
 C     2.821481     3.406140     2.047954
 C     4.451456     2.978875     0.264521
 C     2.951311     4.778344     1.813653
 C     4.538402     4.358930     0.048352
 C     3.801654     5.256894     0.818300
 H     2.368932     5.473915     2.412746
 H     5.202678     4.726790    -0.729478
 H     3.889605     6.325656     0.644083
 C     5.249626     2.008822    -0.565735
 H     5.823558     1.313905     0.052953
 H     4.587808     1.405113    -1.197195
 H     5.950634     2.538475    -1.217488
 C     1.852975     2.883077     3.078673
 H     1.078831     2.273338     2.600630
 H     2.340475     2.251041     3.829501
 H     1.360819     3.707134     3.603914
 F     2.092867    -3.870860     2.742454
 F     3.800070    -3.278280     3.931860
 F     4.120066    -4.121175     1.963898
 C     2.179043    -2.906574     0.042899
 C     0.657248    -2.928706    -0.178374
 C     2.914270    -2.776293    -1.300816
 H     2.479201    -3.862776     0.471616
 C     0.236927    -4.024157    -1.165181
 H     0.320714    -1.959068    -0.562761
 H     0.162764    -3.070405     0.788816
 C     2.496004    -3.869451    -2.286753
 H     2.663607    -1.796125    -1.721092
 C     0.976855    -3.885272    -2.500760
 H    -0.845106    -3.972505    -1.328003
 H     0.448546    -5.011661    -0.731289
 H     3.021801    -3.716071    -3.237400
 H     2.832271    -4.836416    -1.889734
 H     0.700840    -4.701858    -3.178250
 H     0.659773    -2.954562    -2.990332
 O     4.310170    -2.819243    -1.037980
 C    -5.525084     0.132862    -0.745910
 C    -4.056741    -1.600428     3.091347
 H    -4.382515    -2.242319     3.925261
 H    -2.989119    -1.787549     2.927235
 C    -4.252641    -0.145870     3.464545
 C    -3.491812     0.414158     4.498108
 C    -5.200341     0.646448     2.812549
 C    -3.678227     1.742602     4.878388
 H    -2.754203    -0.197465     5.014998
 C    -5.385807     1.977566     3.190422
 H    -5.792795     0.208859     2.020533
 C    -4.631158     2.529439     4.225909
 H    -3.081120     2.164157     5.682643
 H    -6.124145     2.581760     2.669988
 H    -4.777818     3.564936     4.520752
 C     5.115479    -1.976075    -1.837122
 H     5.506169    -2.526211    -2.708624
 H     4.513475    -1.140815    -2.225511
 C     6.258957    -1.402413    -1.028809
 C     7.228193    -0.619244    -1.667202
 C     6.338186    -1.592667     0.351435
 C     8.248776    -0.017113    -0.933840
 H     7.175900    -0.469596    -2.743883
 C     7.357945    -0.985849     1.088273
 H     5.603395    -2.218455     0.837053
 C     8.313031    -0.192747     0.451459
 H     8.990771     0.593715    -1.440729
 H     7.402432    -1.138063     2.163362
 H     9.105233     0.279959     1.025339
177
TS1'-D-syn-RR-BDI5 E(B3LYP-D3BJ(PCM)/SDD/6-311G(d,p))=-4705.960455
Zn     2.598156     0.135258     0.175084
Zn    -2.237824    -0.860742     0.514977
 N    -3.584706    -1.442988     1.930532
 O     0.880713    -0.924369    -0.142362
 C     0.501013    -1.950302     0.503598
 O    -0.722417    -2.183967     0.739264
 C     1.505984    -2.974471     0.974919
 H     2.445544    -2.507043     1.274538
 H     1.091995    -3.562763     1.793739
 H     1.717723    -3.653794     0.143674
 O    -1.399957     3.149075     0.395696
 C    -1.978639     2.065130     0.587074
 O     2.145445     1.874892    -0.698870
 C     0.787544     2.091364    -1.113598
 C     0.750172     2.786626     0.172392
 H     0.642433     2.184877     1.060419
 H     0.209928     1.169027    -1.149844
 C     1.131763     4.228603     0.285014
 C     0.640576     2.935876    -2.366490
 O    -1.426552     0.937430     0.796015
 C     0.783908     5.028498    -0.977995
 H     2.209734     4.271872     0.477618
 H     0.636325     4.631611     1.172032
 C     1.295881     4.315667    -2.235206
 H    -0.304124     5.141877    -1.046072
 H     1.216213     6.033002    -0.900536
 H     1.074463     4.911978    -3.127524
 H     2.386027     4.204553    -2.180460
 H     1.048284     2.378192    -3.218798
 H    -0.434620     3.068398    -2.543278
 C     5.019772    -1.425565     0.619333
 C     4.938617    -1.146867     1.995912
 H     5.716486    -1.586398     2.599758
 C     4.023443    -0.341308     2.711068
 N     4.190428    -1.030835    -0.333071
 N     2.986374     0.280828     2.166180
 C     6.238107    -2.278072     0.228010
 C     4.261712    -0.196891     4.200509
 H     3.394589    -0.559184     4.763268
 H     5.145362    -0.752722     4.519017
 H     4.391817     0.856537     4.469001
 F     7.075471    -1.582752    -0.577580
 F     5.866424    -3.397641    -0.440406
 F     6.972507    -2.692854     1.277404
 C     2.168351     1.160638     2.944236
 C     2.525827     2.525573     2.997512
 C     0.985982     0.699217     3.550862
 C     1.662772     3.421891     3.632201
 C     0.139806     1.633170     4.164360
 C     0.464710     2.984974     4.198547
 H     1.932598     4.474193     3.670429
 H    -0.778884     1.275968     4.620942
 H    -0.205105     3.695912     4.674138
 C     0.604893    -0.758296     3.569374
 H     0.225244    -1.045491     4.554344
 H    -0.199036    -0.970109     2.859827
 H     1.448243    -1.404480     3.320416
 C     3.803127     3.002313     2.359827
 H     3.928075     4.080153     2.491242
 H     4.685752     2.512502     2.784109
 H     3.826470     2.789131     1.286325
 C     4.338364    -1.387545    -1.750813
 C     3.306924    -2.456394    -2.151693
 C     4.170064    -0.126835    -2.607956
 H     5.337119    -1.765298    -1.971436
 C     3.393153    -2.788375    -3.645446
 H     2.301621    -2.091780    -1.908422
 H     3.474025    -3.350745    -1.544649
 C     4.253685    -0.455580    -4.101488
 H     3.185523     0.323070    -2.396506
 O     5.193211     0.769206    -2.212697
 C     3.232790    -1.527235    -4.503042
 H     2.623781    -3.525571    -3.905388
 H     4.364589    -3.255473    -3.860902
 H     4.103125     0.463065    -4.681831
 H     5.273358    -0.803417    -4.313775
 C     4.906316     2.151377    -2.305290
 H     3.337161    -1.768191    -5.567626
 H     2.219260    -1.129447    -4.368618
 H     5.287836     2.556566    -3.256673
 H     3.822548     2.315415    -2.277238
 C     5.539099     2.882049    -1.141847
 C     5.296041     4.250721    -0.973241
 C     6.363015     2.218061    -0.228500
 C     5.869339     4.947787     0.088988
 H     4.654789     4.773749    -1.679612
 C     6.940608     2.918281     0.833054
 H     6.547681     1.158725    -0.359784
 C     6.698201     4.282248     0.996074
 H     5.670228     6.009395     0.209143
 H     7.581342     2.391850     1.535564
 H     7.146822     4.823630     1.824388
 C    -4.670178    -1.547205    -0.951128
 C    -5.337823    -1.716104     0.274087
 H    -6.390645    -1.934871     0.194928
 C    -4.837003    -1.720940     1.598431
 C    -5.822380    -2.097614     2.687967
 C    -5.573261    -1.751491    -2.181360
 N    -3.388467    -1.263088    -1.139229
 C    -3.155627    -1.577826     3.287900
 C    -3.207311    -0.471079     4.156709
 C    -2.624880    -2.810314     3.716817
 C    -2.729045    -0.620533     5.463324
 C    -2.155107    -2.919077     5.029843
 C    -2.204292    -1.834202     5.902707
 H    -2.774732     0.229251     6.139977
 H    -1.746154    -3.868916     5.364790
 H    -1.836505    -1.933872     6.920031
 C    -3.770569     0.845416     3.690672
 H    -3.259179     1.199954     2.794722
 H    -4.831906     0.764912     3.425074
 H    -3.676753     1.605968     4.472085
 C    -2.548582    -3.980855     2.770916
 H    -1.864571    -3.753615     1.947909
 H    -2.186209    -4.874306     3.289214
 H    -3.523514    -4.217150     2.328440
 H    -5.508814    -3.023520     3.182484
 H    -5.860294    -1.326187     3.463334
 H    -6.825910    -2.241870     2.283993
 F    -6.870855    -1.945653    -1.873928
 F    -5.544168    -0.672170    -3.005728
 F    -5.178152    -2.822214    -2.901954
 C    -2.765047    -1.124644    -2.467381
 C    -2.357364     0.344354    -2.671334
 C    -1.567289    -2.086533    -2.616533
 H    -3.448474    -1.400320    -3.269384
 C    -1.607808     0.566119    -3.984900
 H    -1.727482     0.662354    -1.832102
 H    -3.261709     0.955001    -2.636490
 C    -0.784276    -1.804564    -3.903322
 H    -0.898277    -1.981828    -1.755544
 O    -2.040644    -3.431056    -2.722086
 C    -0.375182    -0.336753    -4.046239
 H    -1.327623     1.620100    -4.081820
 H    -2.271154     0.334860    -4.830153
 H     0.096357    -2.455027    -3.924222
 H    -1.416074    -2.098822    -4.751763
 C    -2.077712    -4.198656    -1.533781
 H     0.168384    -0.189691    -4.987078
 H     0.315042    -0.067980    -3.234429
 H    -2.367441    -3.585522    -0.674212
 H    -2.875828    -4.936140    -1.685642
 C    -0.776647    -4.919336    -1.229059
 C    -0.647424    -5.628121    -0.027569
 C     0.288022    -4.929908    -2.132506
 C     0.522587    -6.323928     0.268372
 H    -1.471597    -5.633926     0.680414
 C     1.467253    -5.619223    -1.835223
 H     0.178794    -4.409389    -3.076263
 C     1.590542    -6.317010    -0.633650
 H     0.605886    -6.865955     1.206546
 H     2.286509    -5.615661    -2.548892
 H     2.506832    -6.852422    -0.401946
 O    -3.346407     2.010470     0.589819
 C    -4.067901     3.229859     0.306031
 C    -4.409202     3.203764    -1.189721
 C    -5.308441     3.260803     1.193080
 H    -3.405263     4.071887     0.509395
 O    -4.943060     4.503909    -1.549201
 C    -5.447896     2.142182    -1.527617
 H    -3.486695     3.054840    -1.753031
 C    -6.301980     2.144363     0.844654
 H    -4.996266     3.202182     2.241524
 H    -5.788198     4.237724     1.049924
 C    -4.058059     5.417246    -2.016581
 C    -6.694442     2.211424    -0.637453
 H    -5.709527     2.214177    -2.589051
 H    -4.967615     1.172105    -1.379836
 H    -7.190942     2.226396     1.481542
 H    -5.845009     1.168684     1.052145
 C    -4.754783     6.724884    -2.307207
 O    -2.875361     5.204291    -2.176501
 H    -7.365247     1.382484    -0.892152
 H    -7.240556     3.143012    -0.835563
 H    -5.594366     6.562406    -2.990214
 H    -4.044557     7.427330    -2.744151
 H    -5.164115     7.140682    -1.380300
177
TS1'-D-syn-SS-BDI5 E(B3LYP-D3BJ(PCM)/SDD/6-311G(d,p))=-4705.953099
Zn    -2.808726    -0.143157    -0.058499
Zn     2.037426    -0.626508     0.043160
 N     3.917720    -0.751494     0.842816
 O    -0.986402    -1.049033    -0.131089
 C    -0.502699    -1.808620     0.759489
 O     0.732297    -1.812831     1.051017
 C    -1.381223    -2.768199     1.535319
 H    -0.911774    -3.756431     1.541081
 H    -2.386381    -2.835819     1.120008
 H    -1.455994    -2.427095     2.572931
 O     1.011308     3.093066    -1.158677
 C     1.684640     2.241987    -0.531537
 O    -2.569506     1.467952    -1.198522
 C    -1.372675     1.595977    -1.980816
 C    -1.069172     2.593912    -0.947229
 H    -0.747367     2.204216     0.002005
 H    -0.743917     0.704551    -1.961066
 C    -1.547338     4.009001    -1.068659
 C    -1.640664     2.098669    -3.387591
 O     1.219641     1.209050     0.048833
 C    -1.628985     4.470581    -2.530102
 H    -2.533465     4.075880    -0.594693
 H    -0.872739     4.642734    -0.485985
 C    -2.373553     3.445925    -3.396229
 H    -0.608512     4.599003    -2.912124
 H    -2.118112     5.450236    -2.575885
 H    -2.460848     3.812328    -4.425631
 H    -3.393190     3.309149    -3.015726
 H    -2.211456     1.329210    -3.919562
 H    -0.674530     2.199539    -3.897776
 C    -5.158518    -1.873231     0.272697
 C    -5.019564    -1.719212     1.672841
 H    -5.708285    -2.305179     2.261194
 C    -4.185513    -0.859749     2.404385
 N    -4.328585    -1.352517    -0.620389
 N    -3.285627    -0.012632     1.928471
 C    -4.383917    -0.944496     3.925804
 C     3.710628    -1.675051    -2.132202
 C     4.837121    -1.492350    -1.298788
 H     5.779201    -1.739458    -1.761423
 C     6.350269    -1.121950     0.611858
 C     3.974010    -2.292655    -3.491164
 H     3.443858    -3.247533    -3.575914
 H     5.039505    -2.471643    -3.645688
 H     3.601350    -1.652764    -4.296936
 F     7.295882    -1.284675    -0.336372
 F     6.663494     0.035060     1.248890
 F     6.514199    -2.124026     1.503460
 N     2.465963    -1.348055    -1.805412
 C     1.397570    -1.566896    -2.732114
 C     0.647525    -2.756871    -2.658920
 C     1.069007    -0.563697    -3.664110
 C    -0.444421    -2.912269    -3.518475
 C    -0.025695    -0.763961    -4.512722
 C    -0.791150    -1.923499    -4.435805
 H    -1.026636    -3.826875    -3.465383
 H    -0.276825     0.005658    -5.237443
 H    -1.653915    -2.056026    -5.080041
 C     1.023245    -3.852102    -1.695872
 H     1.149301    -3.483056    -0.675802
 H     1.975136    -4.324276    -1.961289
 H     0.260923    -4.636832    -1.685579
 C     1.859990     0.716389    -3.746548
 H     2.934164     0.549730    -3.637911
 H     1.563774     1.418039    -2.959980
 H     1.686840     1.215192    -4.705671
 C     4.053685    -0.542057     2.289560
 C     3.235314    -1.608924     3.036747
 H     5.085503    -0.651319     2.623731
 C     3.321698    -1.404929     4.551589
 H     2.186636    -1.521416     2.727517
 C     3.612291     1.078857     4.198063
 C     2.828415    -0.007230     4.945901
 H     2.731683    -2.181768     5.053560
 H     4.365282    -1.544256     4.864283
 H     3.218624     2.073027     4.442698
 H     4.658894     1.064021     4.533756
 H     2.912614     0.135567     6.029765
 H     1.760614     0.082184     4.699333
 C     3.564085     0.862578     2.680466
 H     2.537817     1.001852     2.316288
 H     4.172274     1.609050     2.161815
 O     3.734463    -2.880340     2.648620
 C    -6.360345    -2.663451    -0.201868
 H    -6.863563    -3.158451     0.630846
 H    -7.072344    -1.975932    -0.674484
 H    -6.089684    -3.409556    -0.953042
 C    -4.483577    -1.639631    -2.012060
 C    -3.943933    -2.835446    -2.525011
 C    -5.098147    -0.695194    -2.854312
 C    -4.067740    -3.091802    -3.893661
 C    -5.184622    -0.981077    -4.221680
 C    -4.682930    -2.172458    -4.741702
 H    -3.665308    -4.018534    -4.295118
 H    -5.662671    -0.259174    -4.878966
 H    -4.769122    -2.383467    -5.804008
 C    -5.641308     0.591745    -2.291735
 H    -6.319542     0.419857    -1.451653
 H    -4.826706     1.225320    -1.922237
 H    -6.187173     1.151808    -3.056747
 C    -3.219060    -3.799556    -1.620116
 H    -2.305387    -3.339724    -1.228515
 H    -3.824039    -4.101795    -0.758278
 H    -2.935364    -4.704868    -2.164907
 F    -3.191465    -1.105103     4.554519
 F    -5.155725    -1.977907     4.312288
 F    -4.959320     0.174565     4.422819
 C    -2.649504     1.037003     2.736438
 C    -1.123008     0.853834     2.784499
 C    -3.009061     2.397853     2.118964
 H    -3.026460     1.051817     3.759008
 C    -0.433553     2.007839     3.522110
 H    -0.720241     0.790882     1.766918
 H    -0.899594    -0.102187     3.270617
 C    -2.315360     3.553133     2.844952
 H    -2.686672     2.381938     1.072666
 C    -0.793421     3.360963     2.896847
 H     0.651694     1.859137     3.504213
 H    -0.738242     2.002413     4.578195
 H    -2.572702     4.496157     2.346846
 H    -2.722541     3.610533     3.863066
 H    -0.330529     4.179349     3.460302
 H    -0.375142     3.411155     1.882032
 O    -4.423500     2.536386     2.158588
 C     4.916690    -1.096563     0.048586
 C     2.790503    -3.932638     2.600893
 H     2.865106    -4.545657     3.513930
 H     1.772201    -3.526304     2.558256
 C     3.021793    -4.802268     1.382925
 C     2.128444    -5.842941     1.099608
 C     4.110301    -4.592288     0.533943
 C     2.320472    -6.661944    -0.011695
 H     1.276002    -6.013268     1.755082
 C     4.300436    -5.408293    -0.583415
 H     4.805385    -3.795958     0.760050
 C     3.410668    -6.446547    -0.859552
 H     1.618497    -7.465099    -0.219557
 H     5.149878    -5.228542    -1.237107
 H     3.560477    -7.082133    -1.728032
 C    -5.019294     3.130618     1.022335
 H    -5.157405     4.212798     1.179603
 H    -4.361068     3.011279     0.148891
 C    -6.347482     2.478352     0.705649
 C    -7.153503     3.014682    -0.305783
 C    -6.760616     1.318233     1.361971
 C    -8.343927     2.388676    -0.670530
 H    -6.840925     3.922040    -0.818997
 C    -7.950814     0.686803     0.993760
 H    -6.149414     0.922205     2.159920
 C    -8.744095     1.215043    -0.025221
 H    -8.957206     2.812194    -1.461199
 H    -8.255082    -0.220151     1.509295
 H    -9.669418     0.723012    -0.311709
 O     3.026951     2.382509    -0.424526
 C     3.660163     3.540582    -1.022008
 C     4.842584     3.843649    -0.092362
 C     4.127361     3.217534    -2.438849
 H     2.949073     4.366453    -1.010590
 O     5.488606     5.057896    -0.554670
 C     5.883812     2.732676    -0.114313
 H     4.464588     4.020432     0.917390
 C     5.138952     2.063549    -2.445985
 H     3.256156     2.992983    -3.060463
 H     4.590080     4.124537    -2.848440
 C     4.926635     6.230333    -0.177779
 C     6.337755     2.367337    -1.535178
 H     6.737754     3.025765     0.506604
 H     5.429179     1.858458     0.355570
 H     5.479850     1.872991    -3.470908
 H     4.648450     1.147415    -2.099198
 C     5.719919     7.395405    -0.719547
 O     3.926150     6.315734     0.500770
 H     7.002433     1.496805    -1.485405
 H     6.920174     3.196807    -1.956473
 H     6.757503     7.336935    -0.375644
 H     5.267589     8.330184    -0.387349
 H     5.736914     7.358212    -1.813889
93
TS1'-M-RR-chainSS-BDI1 E(B3LYP-D3BJ(PCM)/SDD/6-311G(d,p))=-2487.354657
Zn    -0.921926    -0.279709    -0.082983
 O     0.686951     1.051908    -0.075156
 C     1.221435     2.093035     0.439322
 C    -2.933053     1.350906    -1.542219
 C    -2.410139     2.533738    -2.114731
 C    -3.150839     3.719791    -1.997516
 H    -2.753660     4.638305    -2.438419
 C    -4.376736     3.740545    -1.332085
 H    -4.942786     4.672234    -1.253582
 C    -4.875859     2.566847    -0.764144
 H    -5.836225     2.580782    -0.240870
 C    -4.167659     1.358937    -0.850762
 C    -1.085373     2.522584    -2.837763
 H    -0.780388     3.542663    -3.112393
 H    -0.293880     2.075114    -2.216913
 H    -1.129642     1.927927    -3.766165
 C    -4.701292     0.106446    -0.200462
 H    -5.705532     0.278664     0.213574
 O     0.775573     2.817788     1.346981
 N    -2.169325     0.143997    -1.594715
 H    -4.768468    -0.734727    -0.908858
 H    -4.040335    -0.216816     0.620678
 C    -2.314871    -0.710924    -2.597581
 C    -1.624766    -1.945730    -2.698351
 C    -3.284027    -0.388667    -3.718415
 H    -1.852790    -2.514431    -3.593470
 C    -0.718439    -2.556784    -1.813318
 H    -4.308538    -0.285977    -3.327922
 H    -3.034876     0.573500    -4.190799
 H    -3.279988    -1.170418    -4.488031
 C    -0.229250    -3.943487    -2.290725
 N    -0.279228    -2.083652    -0.651314
 F    -0.605430    -4.914232    -1.430295
 F    -0.707800    -4.296622    -3.489615
 F     1.114300    -3.987812    -2.389738
 C     0.690131    -2.797869     0.212483
 C     0.135857    -2.929988     1.633752
 H     0.811426    -3.831076    -0.132372
 C     2.068963    -2.138356     0.120043
 C     0.827711    -2.482170     2.768081
 C    -1.090749    -3.592522     1.820816
 H     2.810127    -2.707265     0.702118
 H     2.064187    -1.100220     0.478406
 C     0.313062    -2.696379     4.053211
 H     1.784932    -1.969943     2.661195
 C    -1.607789    -3.802973     3.098702
 H    -1.638377    -3.957046     0.948324
 C    -0.904445    -3.356824     4.223788
 H     0.873049    -2.345559     4.924198
 H    -2.560775    -4.324702     3.219491
 H    -1.303681    -3.527471     5.226925
 H     2.399364    -2.133651    -0.928330
 O    -1.821003     0.137113     1.643174
 C    -1.302256     2.056930     1.761753
 C    -0.922828     0.828556     2.490728
 C    -2.252556     3.060371     2.300302
 H    -1.145354     2.081852     0.696104
 C    -1.313510     0.779455     3.966622
 H     0.126565     0.524189     2.367395
 C    -2.499433     2.987533     3.811437
 H    -1.861362     4.043034     1.980338
 H    -3.190728     2.940840     1.725594
 C    -2.610049     1.532049     4.279219
 H    -1.381992    -0.281369     4.252503
 H    -0.483986     1.219756     4.549109
 H    -3.406892     3.559198     4.063037
 H    -1.663940     3.475126     4.343628
 H    -2.817425     1.491927     5.360683
 H    -3.457201     1.036698     3.773940
 O     2.419509     2.496217    -0.061365
 C     3.132592     1.720157    -1.026320
 C     4.507458     1.394931    -0.445535
 C     3.265405     2.519458    -2.325568
 H     2.586166     0.784395    -1.212735
 O     4.294532     0.581152     0.724680
 C     5.395343     0.666140    -1.456323
 H     4.995787     2.328145    -0.125370
 C     4.150633     1.796936    -3.348787
 H     2.258442     2.704276    -2.732617
 H     3.695063     3.506974    -2.082203
 C     5.161409     0.710516     1.753202
 C     5.527097     1.467347    -2.757993
 H     6.382475     0.490681    -1.001446
 H     4.950869    -0.323015    -1.665749
 H     4.257147     2.414254    -4.255835
 H     3.656431     0.860553    -3.666072
 O     6.133590     1.422564     1.725171
 C     4.741003    -0.147220     2.922374
 H     6.136080     0.904758    -3.484338
 H     6.072845     2.406490    -2.555552
 H     3.761761     0.191895     3.294839
 H     4.628853    -1.194963     2.604628
 H     5.488963    -0.072559     3.720538
93
TS1'-M-SS-chainSS-BDI1 E(B3LYP-D3BJ(PCM)/SDD/6-311G(d,p))=-2487.350938
Zn     1.495905    -0.018059     0.167469
 O    -0.466290     0.359189    -0.306724
 C    -1.588797     0.840122     0.026971
 C     2.549077     2.173659    -1.514883
 C     3.491694     2.908940    -0.758677
 C     3.478331     4.308539    -0.849539
 H     4.210833     4.883619    -0.275896
 C     2.551628     4.969905    -1.656983
 H     2.556172     6.061320    -1.717734
 C     1.617837     4.231557    -2.385091
 H     0.886148     4.747348    -3.013344
 C     1.593533     2.829745    -2.328075
 C     4.473080     2.204930     0.145767
 H     5.199044     2.916509     0.565664
 H     3.949534     1.716203     0.984596
 H     5.034888     1.418417    -0.382902
 C     0.564371     2.048099    -3.108655
 H    -0.167855     2.724434    -3.573400
 O    -1.834173     1.660918     0.938545
 N     2.505659     0.752911    -1.377718
 H     1.022434     1.455143    -3.918431
 H     0.026646     1.336737    -2.463485
 C     3.096403    -0.049933    -2.249551
 C     3.082459    -1.468292    -2.160749
 C     3.873425     0.544884    -3.407649
 H     3.535700    -1.978126    -3.004874
 C     2.644174    -2.300776    -1.117073
 H     3.250268     1.225258    -4.006000
 H     4.714615     1.146822    -3.027874
 H     4.274188    -0.237232    -4.064283
 C     2.922387    -3.801904    -1.350447
 N     2.046942    -1.927662     0.011163
 F     1.794504    -4.528129    -1.220078
 F     3.409662    -4.070537    -2.568335
 F     3.818266    -4.285790    -0.464755
 C     1.925723    -2.800919     1.197020
 C     0.557550    -2.627724     1.861315
 H     1.972043    -3.857512     0.898873
 C     3.116293    -2.537141     2.132438
 C     0.395725    -2.640506     3.256980
 C    -0.592972    -2.500297     1.065031
 H     3.130809    -3.245573     2.974453
 H     3.083564    -1.511140     2.530709
 C    -0.872856    -2.527997     3.836300
 H     1.262923    -2.739564     3.910709
 C    -1.859206    -2.361905     1.640439
 H    -0.494124    -2.484165    -0.021420
 C    -2.004791    -2.380362     3.030954
 H    -0.971771    -2.547113     4.925099
 H    -2.729464    -2.214625     0.997589
 H    -2.994254    -2.273828     3.483137
 H     4.054262    -2.669550     1.575692
 O     1.723099     0.900232     1.907782
 C     0.480388     1.065053     2.559890
 C     0.221419     2.293214     1.772612
 C     0.625015     1.290194     4.077048
 H    -0.243244     0.261602     2.356623
 C     0.176581     3.658420     2.333897
 H     0.290757     2.204644     0.698121
 C    -0.169794     2.506802     4.564292
 H     0.324387     0.376609     4.610618
 H     1.696441     1.449687     4.281652
 C     0.327384     3.771929     3.859350
 H     0.857025     4.322608     1.773070
 H    -0.838908     3.976595     2.016219
 H    -0.065457     2.615348     5.655865
 H    -1.247671     2.362631     4.365100
 H    -0.207981     4.666292     4.214996
 H     1.391418     3.925430     4.108140
 O    -2.610126     0.391438    -0.751737
 C    -3.931802     0.889896    -0.514560
 C    -4.908149    -0.078996    -1.176711
 C    -4.100264     2.298801    -1.098260
 H    -4.113268     0.914092     0.572545
 O    -4.777286    -1.368162    -0.543533
 C    -6.354634     0.414164    -1.060569
 H    -4.637922    -0.193972    -2.237832
 C    -5.541980     2.804606    -0.977174
 H    -3.401180     2.972094    -0.582376
 H    -3.801975     2.265564    -2.161326
 C    -5.085296    -2.456155    -1.286509
 C    -6.523656     1.826677    -1.631070
 H    -7.010655    -0.298833    -1.582126
 H    -6.639342     0.402051     0.006702
 H    -5.628005     3.804913    -1.432635
 H    -5.800932     2.926191     0.090562
 O    -5.468145    -2.396843    -2.428668
 C    -4.875920    -3.731644    -0.507568
 H    -7.563812     2.164158    -1.491794
 H    -6.346905     1.804415    -2.721546
 H    -3.797109    -3.937330    -0.422169
 H    -5.274785    -3.637360     0.512593
 H    -5.357525    -4.563366    -1.035942
129
INT2-D-anti-SS-BDI1 E(B3LYP-D3BJ(PCM)/SDD/6-311G(d,p))=-3667.547958
Zn    -2.423123     0.451385    -0.204529
 F    -3.647680    -3.401963    -2.588613
 F    -5.606950    -3.043679    -1.716340
 O    -0.430453     0.136115    -0.811954
 N    -3.283633     1.758557    -1.483082
 N    -3.471780    -1.194642    -0.718175
 C     0.180055    -0.501200    -1.698136
 C    -0.565021    -1.070685    -2.889419
 H    -1.323320    -0.361876    -3.250062
 H     0.126312    -1.340012    -3.697407
 H    -1.103677    -1.976732    -2.568668
 C    -4.107341    -1.171300    -1.884247
 C    -4.644636    -2.492991    -2.477216
 C    -3.496628    -2.357498     0.200232
 H    -3.726508    -3.276167    -0.351162
 C    -4.580653    -2.206886     1.272445
 C    -5.587169    -3.177130     1.388339
 H    -5.608283    -4.016757     0.689131
 C    -6.569924    -3.081193     2.379059
 H    -7.345499    -3.848751     2.449705
 C    -6.561835    -2.006161     3.270743
 H    -7.330155    -1.926016     4.044495
 C    -5.561769    -1.033837     3.164673
 H    -5.543708    -0.189631     3.859663
 C    -4.576508    -1.130805     2.177542
 H    -3.797450    -0.363570     2.125312
 C    -2.112069    -2.564347     0.826482
 H    -2.132886    -3.428252     1.507412
 H    -1.802808    -1.682146     1.406013
 C     2.614539    -3.562114     0.120462
 C     2.372254    -4.208966    -1.113522
 C     1.473107    -5.284684    -1.139649
 H     1.281743    -5.791996    -2.089281
 C     0.823555    -5.710508     0.019265
 H     0.125579    -6.550477    -0.019615
 C     1.064668    -5.055462     1.226868
 H     0.552657    -5.382383     2.136059
 C     1.954659    -3.973697     1.300396
 C     3.050948    -3.744756    -2.378842
 H     2.773409    -4.384856    -3.228635
 H     2.760941    -2.709197    -2.619472
 H     4.149871    -3.758584    -2.292570
 C     2.190101    -3.267221     2.612778
 H     1.568272    -3.701362     3.408584
 O     1.058294     1.038189     3.252606
 C    -3.094124     3.157890    -1.266736
 C    -4.067499     1.322906    -2.457382
 O     1.439882    -0.718677    -1.666192
 C    -4.347310    -0.049252    -2.697959
 F    -5.163819    -2.356758    -3.705142
 N     3.499196    -2.435173     0.149091
 H     3.241894    -3.331005     2.938301
 H     1.949836    -2.196552     2.532790
 C     2.063347     0.788751     2.453115
 C    -3.898641     3.823600    -0.313379
 C    -2.063944     3.842414    -1.952059
 C    -4.746705     2.317480    -3.379555
 H    -4.901192    -0.244060    -3.610629
 C     4.793180    -2.597587     0.385538
 C     3.357396     1.424610     2.869897
 O     1.945509     0.081760     1.448001
 C    -3.675938     5.189555    -0.086711
 C    -4.948171     3.072205     0.466123
 C    -1.876100     5.208397    -1.693295
 C    -1.172290     3.116302    -2.929315
 H    -5.460733     2.932076    -2.807897
 H    -4.025945     3.017330    -3.827188
 H    -5.295261     1.808543    -4.182080
 C     5.758273    -1.558372     0.291815
 C     5.324090    -3.974322     0.732950
 H     3.600635     2.221508     2.149349
 H     4.165083     0.680001     2.821058
 H     3.284907     1.851781     3.876926
 H    -4.298622     5.712058     0.644963
 C    -2.677856     5.883248    -0.771962
 H    -5.525945     3.754587     1.106279
 H    -4.471425     2.313651     1.109154
 H    -5.655365     2.538926    -0.189121
 H    -1.084399     5.744615    -2.224178
 H    -0.696145     2.246122    -2.451727
 H    -1.731691     2.730559    -3.797960
 H    -0.381577     3.779016    -3.309388
 H     6.760287    -1.851696     0.587087
 C     5.648246    -0.270415    -0.263296
 H     4.757241    -4.428490     1.558390
 H     5.212552    -4.651706    -0.128848
 H     6.385865    -3.935694     1.006411
 H    -2.520104     6.948173    -0.582912
 C     7.007371     0.446779    -0.430812
 N     4.537506     0.343448    -0.664535
 F     7.000787     1.660189     0.159394
 F     8.034198    -0.223393     0.104765
 F     7.305765     0.630483    -1.732795
 C     4.533242     1.595070    -1.464113
 C     3.744817     2.703415    -0.766093
 H     5.551321     1.979279    -1.569211
 C     4.034796     1.290662    -2.884933
 C     2.343322     2.770727    -0.806124
 C     4.439805     3.706805    -0.068665
 H     4.002126     2.213995    -3.483901
 H     3.032177     0.839133    -2.884148
 C     1.655790     3.807935    -0.165928
 H     1.769958     2.014660    -1.344696
 C     3.756768     4.746356     0.569775
 H     5.530940     3.673164    -0.029146
 C     2.360291     4.799672     0.523485
 H     0.565297     3.846872    -0.216621
 H     4.319110     5.520053     1.099342
 H     1.821235     5.613154     1.015503
Zn     2.819619    -0.606410    -0.285297
 H     4.722469     0.583485    -3.373450
 H    -1.354306    -2.757236     0.052173
 O    -2.191313     1.045082     1.582855
 C    -0.993554     1.603386     2.027101
 C    -0.292282     0.541189     2.899387
 C    -1.213328     2.922757     2.817661
 H    -0.308617     1.821788     1.185239
 C    -1.031863     0.226766     4.206476
 H    -0.141374    -0.359926     2.296098
 C    -1.359282     2.735190     4.342259
 H    -0.386955     3.623439     2.611273
 H    -2.121773     3.378367     2.395503
 C    -1.951833     1.365817     4.684991
 H    -1.618255    -0.693336     4.064096
 H    -0.272008    -0.003874     4.971671
 H    -1.981429     3.540871     4.765921
 H    -0.370856     2.824471     4.826877
 H    -2.122899     1.272274     5.770118
 H    -2.932608     1.269209     4.193753
132
TS2-D-anti-SS-BDI1 E(B3LYP-D3BJ(PCM)/SDD/6-311G(d,p))=-3856.194004
Zn     2.534283    -0.222731    -0.233714
 F     2.880345     3.913181    -2.538871
 F     4.864827     3.899008    -1.646322
 O     0.468879    -0.118417    -0.894297
 N     3.534073    -1.300086    -1.620946
 N     3.114849     1.649503    -0.732078
 C    -0.172795     0.476982    -1.784559
 C     0.497165     0.957350    -3.056611
 H     1.417192     0.399040    -3.265430
 H    -0.199316     0.891653    -3.903462
 H     0.769763     2.017302    -2.932169
 C     3.743086     1.782094    -1.891262
 C     4.025845     3.201296    -2.439680
 C     2.771221     2.788897     0.155756
 H     3.128899     3.726656    -0.281663
 C     3.500524     2.675005     1.499484
 C     4.890180     2.876858     1.538037
 H     5.426014     3.090260     0.610748
 C     5.594422     2.802314     2.739511
 H     6.676303     2.959650     2.744663
 C     4.920832     2.525117     3.933700
 H     5.471268     2.460984     4.875782
 C     3.539600     2.327749     3.910927
 H     3.002754     2.106624     4.837074
 C     2.836207     2.404444     2.703401
 H     1.757125     2.245314     2.710619
 C     1.253000     2.923598     0.283404
 H     0.995785     3.763831     0.943308
 H     0.783068     2.013637     0.682954
 C    -2.853561     3.484982     0.301701
 C    -2.656055     4.253925    -0.867695
 C    -1.912046     5.438630    -0.770213
 H    -1.758008     6.042885    -1.668419
 C    -1.372338     5.852939     0.447670
 H    -0.798812     6.781245     0.506332
 C    -1.555792     5.070107     1.587571
 H    -1.120860     5.384479     2.540323
 C    -2.286545     3.873950     1.535929
 C    -3.224211     3.808351    -2.192906
 H    -2.991216     4.536683    -2.982799
 H    -2.806465     2.833106    -2.491754
 H    -4.319690     3.689273    -2.157589
 C    -2.453869     3.025720     2.773089
 H    -1.896207     3.453272     3.618534
 O    -1.287560    -1.623334     2.989168
 C     3.623152    -2.727391    -1.527373
 C     4.136621    -0.656272    -2.613270
 O    -1.426812     0.730548    -1.707542
 C     4.180355     0.754886    -2.753310
 F     4.575644     3.207548    -3.660446
 N    -3.625276     2.279267     0.216010
 H    -3.509370     2.937929     3.081174
 H    -2.089512     2.001162     2.601712
 C    -2.161478    -1.088956     2.178660
 C     4.737541    -3.328535    -0.892321
 C     2.570659    -3.522850    -2.039086
 C     4.827963    -1.451289    -3.706146
 H     4.665889     1.093904    -3.662103
 C    -4.930069     2.318703     0.451175
 C    -3.548836    -1.634983     2.368785
 O    -1.863524    -0.223536     1.348974
 C     4.753101    -4.725006    -0.752285
 C     5.900864    -2.509735    -0.388809
 C     2.631820    -4.914875    -1.878834
 C     1.411746    -2.893950    -2.771833
 H     5.683198    -2.012383    -3.300114
 H     4.146906    -2.197491    -4.142687
 H     5.194301    -0.795246    -4.505608
 C    -5.810172     1.217333     0.272769
 C    -5.576648     3.617514     0.891350
 H    -3.743723    -2.388864     1.589944
 H    -4.289472    -0.832847     2.248387
 H    -3.646151    -2.110132     3.352185
 H     5.607226    -5.193351    -0.255327
 C     3.710958    -5.517186    -1.232257
 H     6.619476    -3.147615     0.146064
 H     5.574896    -1.707501     0.287353
 H     6.446552    -2.023773    -1.215665
 H     1.819771    -5.530107    -2.276853
 H     0.906409    -2.139460    -2.152419
 H     1.743597    -2.374772    -3.686993
 H     0.675058    -3.653834    -3.069113
 H    -6.830671     1.407890     0.587278
 C    -5.605140    -0.005635    -0.389551
 H    -5.055839     4.059973     1.752243
 H    -5.519986     4.361035     0.080077
 H    -6.632428     3.468442     1.149157
 H     3.743833    -6.602872    -1.110104
 C    -6.909264    -0.808923    -0.605774
 N    -4.452092    -0.496034    -0.839286
 F    -6.793745    -2.064843    -0.126224
 F    -7.972536    -0.272739     0.004579
 F    -7.223705    -0.898648    -1.913546
 C    -4.372621    -1.664115    -1.757410
 C    -3.581585    -2.821371    -1.147487
 H    -5.373589    -2.060542    -1.945165
 C    -3.832755    -1.210548    -3.121958
 C    -2.179520    -2.821304    -1.077783
 C    -4.271205    -3.942096    -0.652895
 H    -3.759288    -2.071246    -3.804676
 H    -2.842879    -0.740676    -3.040481
 C    -1.489543    -3.903362    -0.520581
 H    -1.608689    -1.976611    -1.465409
 C    -3.584601    -5.025637    -0.096910
 H    -5.361659    -3.965535    -0.704151
 C    -2.188905    -5.008702    -0.026176
 H    -0.398356    -3.886766    -0.482454
 H    -4.143521    -5.887467     0.277084
 H    -1.646693    -5.854074     0.404543
Zn    -2.802779     0.546920    -0.345324
 H    -4.520519    -0.473882    -3.565122
 H     0.809510     3.129178    -0.700634
 O     2.017447    -1.009187     1.509213
 C     0.946600    -1.856573     1.882789
 C     0.134649    -1.219317     3.048914
 C     1.433706    -3.281163     2.237161
 H     0.260116    -1.901313     1.022254
 C     0.589968    -1.679487     4.423632
 H     0.168586    -0.128070     2.928906
 C     0.516219    -3.975819     3.250115
 H     1.530801    -3.873286     1.313234
 H     2.440624    -3.205943     2.670469
 C     0.479046    -3.215931     4.594271
 H     1.636424    -1.362899     4.521381
 H     0.011759    -1.155103     5.201381
 H     0.856337    -5.010996     3.415251
 H    -0.502660    -4.049705     2.835215
 H    -0.446718    -3.473923     5.133229
 H     1.311866    -3.554565     5.231889
 O     4.282627    -0.388223     1.475715
 C     3.624285    -0.872871     2.355361
 O     3.571045    -1.276285     3.471172
132
INT3-D-anti-SS-BDI1 E(B3LYP-D3BJ(PCM)/SDD/6-311G(d,p))=-3856.232721
Zn     2.188653     0.049661    -0.486979
Zn    -1.123343    -0.638323     0.980653
 F     5.527603     3.650347    -0.565992
 F     3.700147     4.445407    -1.437734
 F     5.260496     3.679303    -2.702738
 F    -4.459552    -2.506492    -1.769149
 F    -6.015987    -1.806809    -0.462072
 F    -4.949339    -3.608574     0.042991
 O     2.309208    -1.101291     1.127069
 O     0.317057    -1.317642     2.140822
 O     0.104556     0.189015    -0.476515
 O     0.295210     1.292849    -2.419765
 N     3.197810     1.776308    -0.414349
 N     3.155121    -0.857414    -1.990733
 N    -2.468124    -1.926002     0.245072
 N    -2.331287     0.527382     2.080389
 C     1.567968    -1.488155     2.071015
 C     2.215032    -2.254478     3.203709
 H     1.745542    -1.984178     4.159061
 H     3.294798    -2.067463     3.238991
 H     2.032962    -3.328185     3.034966
 C    -0.372867     0.832790    -1.514896
 C     4.617532     3.465685    -1.548250
 C     3.967726     2.066611    -1.456041
 C     4.312391     1.215078    -2.519157
 H     4.964557     1.649074    -3.269570
 C     4.007888    -0.152038    -2.727340
 C     4.752996    -0.829894    -3.861658
 H     5.346632    -1.675482    -3.480687
 H     5.428830    -0.128831    -4.366526
 H     4.059405    -1.247255    -4.605903
 C     3.011662     2.681108     0.741768
 H     3.656749     3.560976     0.640929
 C     3.480130     1.996572     2.030691
 C     4.813571     1.558464     2.115636
 H     5.475187     1.688127     1.255933
 C     5.305923     0.973215     3.282391
 H     6.348020     0.645359     3.327163
 C     4.471065     0.814053     4.394831
 H     4.855634     0.360436     5.312185
 C     3.145399     1.244930     4.323029
 H     2.480281     1.131814     5.183052
 C     2.653069     1.831002     3.150041
 H     1.613838     2.160996     3.127408
 C     1.572712     3.194421     0.774130
 H     1.343667     3.698059    -0.175351
 H     1.431681     3.913890     1.593829
 H     0.851026     2.377546     0.912397
 C     2.977187    -2.253567    -2.256626
 C     2.046034    -2.679133    -3.231572
 C     1.876379    -4.057587    -3.439647
 H     1.157650    -4.393221    -4.192845
 C     2.605423    -4.994786    -2.709979
 H     2.458992    -6.063558    -2.885559
 C     3.527176    -4.559869    -1.755364
 H     4.110362    -5.290937    -1.188251
 C     3.730944    -3.194544    -1.512352
 C     1.268353    -1.692400    -4.069215
 H     1.840857    -1.391742    -4.965073
 H     1.035148    -0.766655    -3.525732
 H     0.330021    -2.140042    -4.429144
 C     4.748117    -2.742840    -0.493715
 H     5.516952    -2.093070    -0.944011
 H     5.260429    -3.606777    -0.045737
 H     4.273625    -2.162500     0.312467
 C    -4.800587    -2.369669    -0.468700
 C    -3.740653    -1.551296     0.301505
 C    -4.276954    -0.468016     1.019207
 H    -5.352007    -0.343321     0.942211
 C    -3.645445     0.431008     1.918176
 C    -4.570528     1.303045     2.744197
 H    -4.387577     2.370252     2.552113
 H    -4.396175     1.139625     3.818876
 H    -5.622693     1.086754     2.522660
 C    -2.011090    -3.185144    -0.384719
 H    -2.873847    -3.785579    -0.695877
 C    -1.282210    -4.054595     0.645935
 C     0.024726    -4.525667     0.459539
 H     0.595246    -4.251122    -0.428769
 C     0.622696    -5.367608     1.406283
 H     1.640198    -5.728509     1.234079
 C    -0.073365    -5.747348     2.555222
 H     0.393207    -6.407298     3.291308
 C    -1.377730    -5.279513     2.753248
 H    -1.936329    -5.573431     3.645911
 C    -1.972715    -4.444589     1.807241
 H    -2.996443    -4.096012     1.964433
 C    -1.207189    -2.883003    -1.648269
 H    -1.828451    -2.307996    -2.348141
 H    -0.895591    -3.811374    -2.147715
 H    -0.303352    -2.297006    -1.431188
 C    -1.799484     1.400193     3.085588
 C    -1.503114     0.868197     4.363553
 C    -0.954880     1.719707     5.333017
 H    -0.730095     1.316729     6.324619
 C    -0.700594     3.063502     5.053713
 H    -0.271360     3.712822     5.820882
 C    -0.997226     3.572813     3.790293
 H    -0.801411     4.625572     3.567963
 C    -1.549402     2.759235     2.788125
 C    -1.777529    -0.580128     4.685101
 H    -1.534052    -0.798453     5.735050
 H    -1.179045    -1.246785     4.044662
 H    -2.835517    -0.844868     4.523025
 C    -1.887892     3.346053     1.440487
 H    -1.347222     4.289773     1.279479
 H    -2.963735     3.569390     1.343099
 H    -1.638559     2.657908     0.620926
 O    -1.723378     0.929459    -1.459212
 C    -2.396862     1.592183    -2.552780
 C    -3.715246     2.171661    -1.995320
 C    -2.619081     0.636197    -3.726929
 H    -1.762662     2.428012    -2.880266
 O    -3.750117     3.571678    -2.374316
 C    -4.955090     1.464612    -2.537527
 H    -3.700394     2.112582    -0.900138
 C    -3.618557     1.250998    -4.715256
 H    -1.653707     0.433103    -4.213128
 H    -3.002676    -0.324000    -3.343792
 C    -4.311082     4.448841    -1.517273
 C    -5.014986     1.455663    -4.076181
 H    -4.932637     0.433442    -2.151320
 H    -5.854768     1.927999    -2.104127
 H    -3.692902     0.619850    -5.614325
 H    -3.218850     2.221404    -5.056043
 C    -4.283112     5.847804    -2.082638
 O    -4.765770     4.141005    -0.441251
 H    -5.451208     2.399677    -4.438395
 H    -5.704654     0.657597    -4.395437
 H    -3.244754     6.145557    -2.294693
 H    -4.736888     6.543779    -1.367317
 H    -4.830100     5.877633    -3.037484
129
INT2-D-syn-SS-BDI1 E(B3LYP-D3BJ(PCM)/SDD/6-311G(d,p))=-3667.539921
Zn     2.765169    -0.037595    -0.038863
 F     5.623802    -2.563907     2.712633
 F     6.691215    -2.861206     0.841401
 O     1.476413    -0.401712    -1.429723
 N     3.997025     1.482154    -0.409002
 N     4.084346    -1.414265     0.559713
 C     0.204368    -0.299857    -1.482474
 C    -0.441485    -0.692995    -2.795366
 H    -1.177426     0.065528    -3.098035
 H     0.311693    -0.833947    -3.579463
 H    -0.997868    -1.633011    -2.656227
 C     5.250897    -0.953954     0.989713
 C     6.227469    -1.922320     1.692734
 C     3.701377    -2.844599     0.536703
 H     4.527466    -3.465052     0.903625
 C     3.468564    -3.285432    -0.913325
 C     2.236240    -3.761136    -1.380238
 H     1.377140    -3.818671    -0.710343
 C     2.082200    -4.170101    -2.710162
 H     1.111683    -4.539287    -3.051992
 C     3.158898    -4.108119    -3.595804
 H     3.038269    -4.428146    -4.633896
 C     4.395848    -3.636737    -3.141419
 H     5.249289    -3.590639    -3.823108
 C     4.546709    -3.232324    -1.814601
 H     5.519423    -2.876396    -1.466708
 C     2.517450    -3.084025     1.476696
 H     2.239530    -4.148556     1.488929
 H     1.630768    -2.501546     1.183234
 C    -3.279568     3.047007    -0.644837
 C    -2.225809     3.878885    -1.087423
 C    -2.144796     5.184582    -0.581762
 H    -1.335999     5.835670    -0.925594
 C    -3.072353     5.657435     0.346761
 H    -2.995600     6.678484     0.729377
 C    -4.093455     4.816953     0.791628
 H    -4.815443     5.179042     1.529071
 C    -4.213113     3.504018     0.313744
 C    -1.195519     3.369835    -2.064848
 H    -0.449852     4.143571    -2.294508
 H    -0.662433     2.498771    -1.653310
 H    -1.646458     3.043889    -3.016791
 C    -5.291844     2.588214     0.835304
 H    -5.958434     3.121519     1.528564
 O     1.771155     0.341225     1.762504
 C     3.606617     2.546106    -1.285225
 C     5.216831     1.451867     0.114452
 O    -0.494297     0.086200    -0.518645
 C     5.738788     0.362593     0.862679
 F     7.300209    -1.311305     2.209507
 N    -3.368508     1.699805    -1.114335
 H    -5.910261     2.164923     0.027499
 H    -4.842668     1.737355     1.374126
 C     1.764516     0.638248     2.956813
 C     3.828416     2.403333    -2.674472
 C     2.959865     3.689289    -0.765366
 C     6.154996     2.621040    -0.110214
 H     6.717813     0.539608     1.296575
 C    -4.050092     1.407801    -2.210569
 C     2.946389     1.227982     3.677489
 O     0.708368     0.488048     3.716353
 C     3.429108     3.443396    -3.525580
 C     4.459549     1.151815    -3.233263
 C     2.581732     4.707066    -1.653193
 C     2.662463     3.812186     0.708750
 H     6.437941     2.680393    -1.173420
 H     5.672947     3.578615     0.135059
 H     7.071556     2.517095     0.483886
 C    -4.247468     0.085708    -2.694467
 C    -4.693195     2.520956    -3.015236
 H     2.898065     2.325016     3.580537
 H     3.881982     0.886056     3.215461
 H     2.918165     0.979173     4.745969
 H     3.601054     3.343304    -4.600833
 C     2.818140     4.592671    -3.023253
 H     4.570731     1.223962    -4.324653
 H     3.843833     0.264142    -3.012888
 H     5.456922     0.958729    -2.805402
 H     2.091158     5.600154    -1.256533
 H     1.971612     3.019165     1.037992
 H     3.571157     3.720797     1.326047
 H     2.195407     4.780949     0.935681
 H    -4.719965     0.028028    -3.669838
 C    -4.018000    -1.146953    -2.057900
 H    -5.482668     3.007631    -2.420375
 H    -3.967411     3.307663    -3.268126
 H    -5.143383     2.137960    -3.939709
 H     2.518085     5.395658    -3.701122
 C    -4.456089    -2.368237    -2.895883
 N    -3.461507    -1.344619    -0.867536
 F    -5.434209    -3.074322    -2.301615
 F    -4.906703    -2.048741    -4.116379
 F    -3.411452    -3.208527    -3.088588
 C    -3.488897    -2.645427    -0.160241
 C    -4.649367    -2.728097     0.836399
 H    -3.627700    -3.466997    -0.872310
 C    -2.141857    -2.895066     0.531174
 C    -4.772996    -1.815452     1.898672
 C    -5.598333    -3.754456     0.719093
 H    -2.157666    -3.868281     1.044727
 H    -1.930550    -2.117137     1.279603
 C    -5.827030    -1.930651     2.809848
 H    -4.039329    -1.013811     2.030508
 C    -6.649571    -3.871636     1.634204
 H    -5.519997    -4.468363    -0.104659
 C    -6.769267    -2.956734     2.682784
 H    -5.908325    -1.211784     3.629953
 H    -7.378347    -4.679150     1.522794
 H    -7.591657    -3.042641     3.398102
Zn    -2.526714     0.230376    -0.016381
 H     2.796237    -2.792534     2.499458
 H    -1.323150    -2.900211    -0.205123
 O    -2.449689     0.515466     1.858783
 C    -1.349268     1.095947     2.486046
 C    -0.541095    -0.051220     3.128115
 C    -1.771293     2.144544     3.551807
 H    -0.680939     1.598275     1.758672
 C    -1.296808    -0.772873     4.251523
 H    -0.231975    -0.743615     2.337016
 C    -1.951089     1.568260     4.972034
 H    -1.038518     2.968848     3.578730
 H    -2.713943     2.578576     3.185490
 C    -2.372068     0.096567     4.931900
 H    -1.758354    -1.681327     3.837135
 H    -0.549762    -1.112188     4.988172
 H    -2.689467     2.164421     5.533286
 H    -1.002213     1.649631     5.531097
 H    -2.566598    -0.283378     5.948344
 H    -3.314344     0.011917     4.369210
132
TS2-D-anti-SS-BDI1 E(B3LYP-D3BJ(PCM)/SDD/6-311G(d,p))=-3856.185209
Zn    -2.808585     0.023301     0.053583
 F    -5.969071    -1.804738    -2.924692
 F    -6.817186    -2.577731    -1.077048
 O    -1.508704    -0.462482     1.385692
 N    -3.993700     1.427045     0.855718
 N    -4.189437    -1.161107    -0.758730
 C    -0.258855    -0.231931     1.520639
 C     0.316505    -0.651412     2.856028
 H     1.316229    -0.235667     3.020442
 H    -0.366542    -0.349684     3.662496
 H     0.385260    -1.750163     2.877763
 C    -5.404399    -0.650228    -0.913659
 C    -6.453971    -1.447912    -1.719065
 C    -3.806648    -2.545233    -1.135894
 H    -4.682385    -3.093659    -1.499995
 C    -3.343740    -3.292799     0.119219
 C    -2.010339    -3.659218     0.345095
 H    -1.241166    -3.418488    -0.389638
 C    -1.639493    -4.334117     1.514628
 H    -0.592356    -4.602751     1.675374
 C    -2.600298    -4.656721     2.474219
 H    -2.311236    -5.185489     3.386059
 C    -3.936844    -4.302016     2.257996
 H    -4.698964    -4.557855     2.998852
 C    -4.302019    -3.627129     1.092718
 H    -5.348863    -3.359240     0.928377
 C    -2.789922    -2.519528    -2.279794
 H    -2.494742    -3.542972    -2.556289
 H    -1.880705    -1.957866    -2.019498
 C     3.983521     2.499526     1.248124
 C     3.046864     3.477396     1.657549
 C     3.370822     4.832220     1.494073
 H     2.650273     5.590369     1.813999
 C     4.589449     5.220566     0.938211
 H     4.825084     6.280562     0.813708
 C     5.506076     4.246914     0.543152
 H     6.463328     4.545849     0.107133
 C     5.228365     2.879584     0.689595
 C     1.728681     3.082793     2.276139
 H     1.125170     3.969976     2.515504
 H     1.138556     2.435320     1.610394
 H     1.869896     2.515049     3.211435
 C     6.246671     1.852387     0.258011
 H     7.100223     2.337572    -0.237241
 O    -1.734736     0.729596    -1.616481
 C    -3.500763     2.237820     1.930326
 C    -5.275112     1.472941     0.510912
 O     0.447896     0.286726     0.628162
 C    -5.884011     0.573514    -0.404397
 F    -7.579203    -0.761652    -1.950248
 N     3.646317     1.111655     1.353795
 H     6.644923     1.280089     1.112856
 H     5.810815     1.121103    -0.437192
 C    -1.992205     1.559553    -2.490442
 C    -3.568232     1.731128     3.249790
 C    -2.902683     3.489195     1.663883
 C    -6.180149     2.519163     1.129500
 H    -6.912000     0.811866    -0.658455
 C     4.088366     0.390692     2.374459
 C    -3.381339     2.022513    -2.838792
 O    -1.079471     2.100841    -3.253520
 C    -3.054074     2.512849     4.293927
 C    -4.151685     0.368232     3.530447
 C    -2.403912     4.238508     2.740100
 C    -2.779183     4.015677     0.255196
 H    -6.320272     2.313882     2.202772
 H    -5.737525     3.523814     1.062345
 H    -7.166791     2.527583     0.649473
 C     3.886102    -1.008785     2.517078
 C     4.840352     1.072176     3.502986
 H    -4.061298     1.922359    -1.985448
 H    -3.755664     1.376971    -3.650963
 H    -3.366258     3.054368    -3.212466
 H    -3.106298     2.129432     5.316679
 C    -2.479226     3.760044     4.047664
 H    -4.166515     0.165162     4.610868
 H    -3.553670    -0.419413     3.043631
 H    -5.182899     0.265269     3.155574
 H    -1.949770     5.213168     2.541278
 H    -2.067676     3.411651    -0.332116
 H    -3.738331     3.999239    -0.285568
 H    -2.408809     5.050698     0.254600
 H     4.233368    -1.412993     3.462024
 C     3.342384    -1.952268     1.625755
 H     5.804851     1.467792     3.150162
 H     4.273070     1.933711     3.886747
 H     5.035192     0.376862     4.329027
 H    -2.086079     4.356835     4.874377
 C     3.275565    -3.383378     2.214255
 N     2.849486    -1.721826     0.412726
 F     3.898024    -4.294997     1.459128
 F     3.800508    -3.482306     3.442975
 F     1.977714    -3.773523     2.329861
 C     2.425681    -2.805521    -0.498990
 C     3.576160    -3.519537    -1.218953
 H     1.885127    -3.576902     0.071061
 C     1.431358    -2.252128    -1.531396
 C     4.819886    -2.919052    -1.448830
 C     3.360641    -4.821290    -1.699859
 H     1.076955    -3.063111    -2.184295
 H     1.909853    -1.494538    -2.169041
 C     5.820741    -3.603466    -2.147311
 H     5.004869    -1.908180    -1.088900
 C     4.357124    -5.505111    -2.398800
 H     2.400847    -5.313977    -1.513624
 C     5.595530    -4.895888    -2.626299
 H     6.784576    -3.116464    -2.318448
 H     4.169265    -6.520170    -2.759318
 H     6.380202    -5.428613    -3.169965
Zn     2.473006     0.222114    -0.033574
 H    -3.241969    -2.043074    -3.161746
 H     0.563678    -1.790777    -1.037211
 O     2.135419     1.223006    -1.700061
 C     1.129128     2.160694    -2.026147
 C     0.338590     1.672274    -3.279455
 C     1.705066     3.579868    -2.235773
 H     0.409450     2.175669    -1.190708
 C     0.859922     2.253281    -4.583954
 H     0.339037     0.573644    -3.268119
 C     0.839935     4.416949    -3.184392
 H     1.821167     4.072716    -1.258035
 H     2.713029     3.486520    -2.663767
 C     0.795527     3.801290    -4.600122
 H     1.899887     1.917271    -4.680640
 H     0.297619     1.828012    -5.430581
 H     1.223914     5.448534    -3.235201
 H    -0.184088     4.492923    -2.779514
 H    -0.115616     4.139754    -5.118959
 H     1.645348     4.177390    -5.192714
 O     4.276665     0.197911    -1.839920
 C     3.760623     0.958835    -2.604690
 O     3.790415     1.583311    -3.610361
132
INT3-D-syn-SS-BDI1 E(B3LYP-D3BJ(PCM)/SDD/6-311G(d,p))=-3856.223899
Zn    -2.258476    -0.037176    -0.490673
 F    -5.979062    -3.153502    -0.460871
 F    -4.987338    -3.579380     1.424406
 O    -0.293282     0.036072     0.216758
 N    -3.549821     1.443471    -0.087978
 N    -3.401956    -1.657195    -0.108788
 C    -0.230013     0.135871     1.521931
 C    -4.600014    -1.421654     0.427937
 C    -5.561441    -2.605757     0.702948
 C    -2.972471    -3.021639    -0.477251
 H    -3.854811    -3.625322    -0.728550
 C    -2.244693    -3.773557     0.644487
 C    -1.979880    -5.143548     0.473674
 H    -2.294351    -5.646715    -0.445614
 C    -1.341421    -5.885686     1.468981
 H    -1.153180    -6.951638     1.314850
 C    -0.958124    -5.269586     2.665065
 H    -0.465321    -5.848258     3.450629
 C    -1.224672    -3.911252     2.847791
 H    -0.946184    -3.420232     3.784204
 C    -1.862218    -3.166978     1.847375
 H    -2.068081    -2.109663     2.018234
 C    -2.133691    -2.975688    -1.761845
 H    -1.877110    -3.994684    -2.085395
 H    -1.192665    -2.427155    -1.615776
 C     2.049469     2.619975    -2.122644
 C     1.269622     3.675984    -1.603858
 C     0.775787     4.640393    -2.494898
 H     0.163279     5.455606    -2.102673
 C     1.043868     4.562865    -3.861434
 H     0.649243     5.322200    -4.541468
 C     1.814601     3.510484    -4.358503
 H     2.027232     3.448222    -5.429703
 C     2.327049     2.521712    -3.505875
 C     0.979939     3.767344    -0.128026
 H     0.319102     4.614202     0.093770
 H     0.491864     2.855854     0.248701
 H     1.894586     3.893099     0.473313
 C     3.140413     1.376333    -4.057443
 H     3.295631     1.493241    -5.139900
 O    -1.720293     0.175563    -2.412856
 C    -3.291174     2.813234    -0.436556
 C    -4.718728     1.139221     0.462403
 O    -1.189897     0.087038     2.268859
 C    -5.165441    -0.177754     0.740529
 F    -6.668470    -2.247269     1.367989
 N     2.519244     1.591504    -1.244573
 H     4.132437     1.302901    -3.582567
 H     2.635210     0.412350    -3.885169
 C    -0.692745    -0.037830    -3.112010
 C    -2.738632     3.702205     0.511661
 C    -3.622993     3.253800    -1.742505
 C    -5.702381     2.245898     0.793691
 H    -6.144532    -0.221834     1.204021
 C     3.709076     1.686070    -0.672752
 C    -0.817470     0.105440    -4.614272
 O     0.447765    -0.351317    -2.664457
 C    -2.523580     5.036886     0.128475
 C    -2.422594     3.278848     1.925808
 C    -3.386316     4.592659    -2.078328
 C    -4.248642     2.316827    -2.746507
 H    -5.258172     2.976087     1.485397
 H    -5.979476     2.804860    -0.113477
 H    -6.615200     1.841204     1.247554
 C     4.309394     0.639785     0.078924
 C     4.529428     2.949101    -0.844070
 H    -0.418568     1.094063    -4.895847
 H    -1.864596     0.041746    -4.935791
 H    -0.205309    -0.655953    -5.116983
 H    -2.100619     5.731364     0.860101
 C    -2.842517     5.484024    -1.151391
 H    -1.533043     3.803912     2.303630
 H    -2.247364     2.199444     2.015830
 H    -3.258586     3.527793     2.605138
 H    -3.642275     4.939516    -3.083311
 H    -3.583894     1.467441    -2.964289
 H    -5.197177     1.892666    -2.376376
 H    -4.462814     2.843531    -3.687930
 H     5.230469     0.910082     0.585569
 C     3.962611    -0.721268     0.122694
 H     4.841544     3.058458    -1.895095
 H     3.943394     3.846269    -0.597934
 H     5.431092     2.926163    -0.218908
 H    -2.671266     6.527614    -1.428689
 C     5.001875    -1.602943     0.848580
 N     2.885133    -1.292527    -0.405430
 F     5.696875    -2.376425    -0.010386
 F     5.906185    -0.891148     1.538454
 F     4.413048    -2.424361     1.743359
 C     2.747720    -2.753999    -0.604189
 C     2.722354    -3.061831    -2.107157
 H     3.633592    -3.273120    -0.219984
 C     1.551050    -3.281157     0.183570
 C     3.852257    -2.745035    -2.882601
 C     1.632371    -3.668736    -2.743818
 H     1.434951    -4.366966     0.054306
 H     0.608265    -2.803821    -0.119458
 C     3.887329    -3.018467    -4.250365
 H     4.719515    -2.284303    -2.403825
 C     1.663646    -3.944806    -4.116147
 H     0.743137    -3.935094    -2.172606
 C     2.788559    -3.619640    -4.875314
 H     4.778966    -2.767366    -4.831078
 H     0.800767    -4.420062    -4.590578
 H     2.814096    -3.837418    -5.946204
Zn     1.414451    -0.058152    -0.967174
 H    -2.696878    -2.489249    -2.571426
 H     1.694288    -3.080883     1.253865
 O     1.041833     0.307630     1.948867
 C     1.263755     0.420671     3.371101
 C     2.301122     1.544414     3.618659
 C     1.702662    -0.927703     3.946501
 H     0.311424     0.721209     3.827663
 O     1.833042     2.389394     4.699995
 C     3.666143     1.009405     4.033754
 H     2.367843     2.152999     2.707979
 C     2.307254    -0.729510     5.341921
 H     0.836928    -1.606755     3.975788
 H     2.446045    -1.384131     3.273110
 C     1.096690     3.476287     4.395104
 C     3.604983     0.111387     5.286123
 H     4.062423     0.443441     3.177127
 H     4.356430     1.853387     4.189050
 H     2.500655    -1.705911     5.812547
 H     1.563058    -0.222528     5.979658
 C     0.659584     4.204241     5.642241
 O     0.814262     3.801206     3.266257
 H     3.681839     0.729781     6.193675
 H     4.487176    -0.549242     5.285602
 H    -0.181566     3.657593     6.098954
 H     0.325972     5.215784     5.380612
 H     1.471933     4.239349     6.381550
149
INT1'-D-anti-SS-BDI1 E(B3LYP-D3BJ(PCM)/SDD/6-311G(d,p))=-4166.187437
Zn     2.435157    -0.691386     0.517788
 F     3.686592    -5.094651    -0.400997
 F     5.717735    -4.319847    -0.382464
 O     0.446083    -1.190780     0.286764
 N     3.013236    -0.676904     2.442753
 N     3.604348    -2.204920    -0.141836
 C    -0.180695    -2.277398     0.359021
 C     0.520581    -3.549355     0.787380
 H     1.211044    -3.869817    -0.007285
 H     1.132933    -3.368662     1.682527
 H    -0.201627    -4.352460     0.976559
 C     4.034548    -3.056083     0.782753
 C     4.597069    -4.428963     0.348383
 C     3.911484    -2.354222    -1.586204
 H     4.045237    -3.414448    -1.833716
 C     5.209977    -1.643840    -1.986000
 C     5.393525    -0.265748    -1.780015
 H     4.606261     0.332181    -1.315449
 C     6.573238     0.361273    -2.191582
 H     6.696829     1.434618    -2.023040
 C     7.585330    -0.369593    -2.821944
 H     8.506163     0.125043    -3.142656
 C     7.406938    -1.737396    -3.042005
 H     8.187691    -2.321743    -3.536573
 C     6.229208    -2.365733    -2.625538
 H     6.105247    -3.438402    -2.793889
 C     2.729698    -1.857041    -2.425540
 H     2.948873    -1.986996    -3.495113
 H     2.530051    -0.789256    -2.253158
 C    -1.767052    -0.852672    -3.377421
 C    -1.830765    -2.049668    -4.131221
 C    -0.815491    -2.313767    -5.060796
 H    -0.861025    -3.234542    -5.649073
 C     0.243630    -1.423850    -5.240996
 H     1.024342    -1.640058    -5.974551
 C     0.310027    -0.264977    -4.468616
 H     1.148920     0.424855    -4.591828
 C    -0.679620     0.036094    -3.520931
 C    -2.959263    -3.033552    -3.935479
 H    -2.799811    -3.935972    -4.542866
 H    -3.045871    -3.341758    -2.881000
 H    -3.939075    -2.612104    -4.215820
 C    -0.567218     1.279271    -2.677179
 H    -0.501518     1.028593    -1.606281
 C     2.791535     0.475928     3.262146
 C     3.661163    -1.724425     2.934762
 O    -1.418591    -2.387728     0.079848
 C     4.014906    -2.872366     2.177199
 F     4.891028    -5.234959     1.378153
 N    -2.818066    -0.583696    -2.440396
 H     0.341193     1.841296    -2.934529
 H    -1.428600     1.954440    -2.805526
 C     3.738156     1.524754     3.246445
 C     1.613113     0.570063     4.033790
 C     4.088902    -1.728015     4.389848
 H     4.418367    -3.692208     2.762525
 C    -3.971611    -0.080532    -2.877592
 C     3.496271     2.655073     4.040178
 C     4.970841     1.442192     2.379784
 C     1.413940     1.716425     4.816201
 C     0.582133    -0.530524     4.004498
 H     4.850436    -0.950505     4.561346
 H     3.250233    -1.491919     5.060862
 H     4.516219    -2.697130     4.676240
 C    -5.183543    -0.105713    -2.142641
 C    -4.045042     0.515689    -4.269542
 H     4.225605     3.470032     4.036937
 C     2.347517     2.753200     4.825205
 H     5.606047     2.329268     2.516234
 H     4.701402     1.375495     1.313255
 H     5.581608     0.552386     2.603709
 H     0.508857     1.791859     5.425579
 H     0.187801    -0.673999     2.985884
 H     0.997910    -1.501279     4.321930
 H    -0.263977    -0.296678     4.665749
 H    -6.011002     0.416316    -2.612502
 C    -5.518089    -0.893853    -1.019393
 H    -3.189307     1.177879    -4.465479
 H    -4.010114    -0.277596    -5.033355
 H    -4.976663     1.079407    -4.407182
 H     2.177157     3.640344     5.440567
 C    -7.037436    -1.010030    -0.767346
 N    -4.673747    -1.542805    -0.232390
 F    -7.361943    -0.668294     0.497503
 F    -7.769883    -0.224606    -1.565659
 F    -7.466361    -2.272717    -0.965664
 C    -5.074485    -2.566442     0.760908
 C    -4.538718    -2.223822     2.154829
 H    -6.164914    -2.590084     0.862929
 C    -4.649681    -3.949372     0.248142
 C    -3.375302    -2.800401     2.684891
 C    -5.255903    -1.318292     2.956123
 H    -4.912355    -4.731112     0.977711
 H    -3.567052    -3.999480     0.058973
 C    -2.938913    -2.478930     3.975419
 H    -2.796550    -3.506790     2.090102
 C    -4.825306    -0.997921     4.245123
 H    -6.168267    -0.865015     2.563668
 C    -3.661260    -1.577754     4.760895
 H    -2.031706    -2.943869     4.370225
 H    -5.405692    -0.298558     4.852757
 H    -3.325586    -1.335484     5.772634
Zn    -2.732928    -1.088854    -0.516810
 H    -5.172252    -4.167403    -0.695192
 H     1.813914    -2.422892    -2.196639
 O     2.668815     0.979663    -0.443118
 C     2.113938     2.098201    -0.144081
 O     1.193661     2.302458     0.638722
 O    -2.757866     0.653780     0.639008
 C    -1.847836     1.646631     1.220892
 C    -2.867529     2.047081     0.234343
 C    -2.053966     1.908814     2.699997
 H    -0.811874     1.537820     0.884203
 C    -4.132743     2.754606     0.648880
 H    -2.535957     2.229513    -0.790668
 C    -3.200100     2.890964     2.994371
 H    -1.104898     2.284777     3.112707
 H    -2.246990     0.939576     3.189687
 C    -4.443013     2.605849     2.144145
 H    -4.968874     2.391715     0.027189
 H    -3.982739     3.815783     0.385357
 H    -3.449529     2.856496     4.067473
 H    -2.857571     3.922213     2.789954
 H    -5.262285     3.290419     2.418170
 H    -4.802231     1.583752     2.349471
 O     2.694132     3.128310    -0.838563
 C     2.279685     4.461852    -0.532503
 C     0.962251     4.802630    -1.266559
 C     3.437693     5.383867    -0.943811
 H     2.068166     4.533997     0.544428
 O     0.237055     5.730271    -0.415924
 C     1.212173     5.448529    -2.624589
 H     0.357113     3.893974    -1.361813
 C     2.944758     6.792855    -1.289854
 H     4.192196     5.407596    -0.141983
 H     3.930832     4.933924    -1.821822
 C    -1.094772     5.610902    -0.308910
 C     1.996412     6.775038    -2.510070
 H     1.786383     4.714183    -3.214329
 H     0.258138     5.593046    -3.155260
 H     3.801774     7.457748    -1.481960
 H     2.415506     7.210256    -0.417604
 C    -1.651818     6.616259     0.671240
 O    -1.755291     4.788424    -0.902230
 H     1.296694     7.623261    -2.443407
 H     2.572004     6.926518    -3.438337
 H    -1.484636     6.243614     1.695179
 H    -2.729840     6.737231     0.507908
 H    -1.135332     7.582001     0.582501
149
TS1'-D-anti-RR-chainSS-BDI1 E(B3LYP-D3BJ(PCM)/SDD/6-311G(d,p))=-4,166.185344
Zn     3.225785    -0.299605    -0.222497
 F     5.570652     3.809743    -0.704325
 F     7.046799     2.701894     0.448210
 O     1.436936     0.402890    -0.887786
 N     4.292195    -1.308070    -1.594383
 N     4.479321     1.237677     0.095319
 C     1.010852     1.265850    -1.701247
 C     1.965947     1.963118    -2.655754
 H     2.044686     3.021912    -2.362252
 H     2.968009     1.516548    -2.651038
 H     1.549887     1.944093    -3.673770
 C     5.449809     1.422886    -0.791541
 C     6.325376     2.692512    -0.692361
 C     4.234269     2.130274     1.249622
 H     5.015199     2.897820     1.307745
 C     4.358748     1.347951     2.562078
 C     3.405172     1.433709     3.586971
 H     2.501387     2.028728     3.448906
 C     3.598893     0.769476     4.804581
 H     2.843961     0.854027     5.590786
 C     4.746347     0.003394     5.015829
 H     4.897762    -0.513579     5.966894
 C     5.702165    -0.095329     3.998348
 H     6.606414    -0.690287     4.151607
 C     5.508793     0.570509     2.787634
 H     6.266976     0.496816     2.004916
 C     2.908421     2.874236     1.071812
 H     2.754944     3.608351     1.875297
 H     2.043334     2.194875     1.061189
 C    -1.653083     3.767540     0.770263
 C    -0.879945     4.752077     0.110711
 C     0.013314     5.521389     0.870124
 H     0.609862     6.289061     0.369180
 C     0.149719     5.322503     2.244829
 H     0.847915     5.934872     2.821348
 C    -0.607588     4.337045     2.878665
 H    -0.502617     4.176189     3.955459
 C    -1.514885     3.544920     2.159016
 C    -1.009092     4.969242    -1.377305
 H    -0.331086     5.766242    -1.716165
 H    -0.770544     4.047499    -1.931475
 H    -2.033423     5.256204    -1.667460
 C    -2.337017     2.490782     2.856565
 H    -2.014647     2.368718     3.900989
 O    -1.279539    -2.063100     1.644203
 C     3.956368    -2.667016    -1.888797
 C     5.341382    -0.734833    -2.167610
 O    -0.201634     1.616167    -1.785340
 C     5.813017     0.565870    -1.847471
 F     7.201610     2.817937    -1.696608
 N    -2.552747     2.961119     0.004842
 H    -3.409912     2.748929     2.868014
 H    -2.262563     1.518565     2.349243
 C    -1.901828    -1.069582     1.219741
 C     4.499558    -3.696713    -1.085828
 C     3.049615    -2.960403    -2.931824
 C     6.132985    -1.494664    -3.214136
 H     6.637099     0.910737    -2.463236
 C    -3.800858     3.363222    -0.197224
 O    -1.437770    -0.190542     0.442997
 C     4.139674    -5.023275    -1.364264
 C     5.423646    -3.373612     0.061556
 C     2.721838    -4.302024    -3.177986
 C     2.427695    -1.856749    -3.751225
 H     6.627426    -2.367744    -2.758832
 H     5.478832    -1.888410    -4.005846
 H     6.903563    -0.860505    -3.669961
 C    -4.726285     2.709591    -1.051803
 C    -4.298728     4.625401     0.481196
 H     4.558757    -5.825426    -0.750337
 C     3.262286    -5.330075    -2.405302
 H     5.782225    -4.292999     0.546721
 H     4.901562    -2.764785     0.817964
 H     6.305033    -2.796682    -0.262490
 H     2.032014    -4.538025    -3.993178
 H     1.778111    -1.223994    -3.125461
 H     3.182725    -1.191145    -4.199012
 H     1.816102    -2.269593    -4.566442
 H    -5.719760     3.145644    -1.056395
 C    -4.522401     1.661103    -1.965910
 H    -4.120661     4.593094     1.566076
 H    -3.755142     5.505870     0.103362
 H    -5.370265     4.777467     0.301678
 H     2.996868    -6.370008    -2.611645
 C    -5.733961     1.398992    -2.888115
 N    -3.425660     0.926814    -2.115430
 F    -6.136284     0.107302    -2.821891
 F    -6.806581     2.139306    -2.591078
 F    -5.434586     1.654612    -4.177580
 C    -3.214451     0.000634    -3.248069
 C    -2.743380    -1.368469    -2.751402
 H    -4.167084    -0.204293    -3.752294
 C    -2.304901     0.660199    -4.293702
 C    -1.714056    -2.087810    -3.376244
 C    -3.420408    -1.977039    -1.680447
 H    -2.211629     0.027921    -5.189709
 H    -1.303063     0.861939    -3.888764
 C    -1.386765    -3.383530    -2.958800
 H    -1.158087    -1.645977    -4.204266
 C    -3.097419    -3.268386    -1.261832
 H    -4.203806    -1.429743    -1.154843
 C    -2.081771    -3.982726    -1.906778
 H    -0.581123    -3.925283    -3.460518
 H    -3.643446    -3.709548    -0.424623
 H    -1.831105    -4.997790    -1.587960
Zn    -1.919692     1.239668    -0.818543
 H    -2.749453     1.615789    -4.606275
 H     2.925307     3.425010     0.121272
 O     2.588266    -1.595795     1.086872
 C     0.767537    -2.169138     0.924982
 C     1.500358    -1.467701     1.987817
 C     0.799071    -3.660587     0.825597
 H     0.455021    -1.560870     0.078307
 C     1.702462    -2.219861     3.295601
 H     1.179374    -0.426913     2.153292
 C     0.898838    -4.351564     2.192081
 H    -0.095701    -3.979035     0.271665
 H     1.662722    -3.922930     0.190530
 C     1.976301    -3.713565     3.077738
 H     2.525113    -1.741523     3.849572
 H     0.785105    -2.090455     3.897061
 H     1.100854    -5.425535     2.046897
 H    -0.079401    -4.273483     2.695434
 H     2.022866    -4.228966     4.051351
 H     2.965714    -3.836854     2.606150
 O    -3.185805    -0.865530     1.625821
 C    -3.739263    -1.754650     2.609586
 C    -5.260129    -1.686358     2.510572
 C    -3.266443    -1.354363     4.013152
 H    -3.404169    -2.779111     2.384172
 O    -5.651898    -2.184062     1.214892
 C    -5.927953    -2.523641     3.609087
 H    -5.587512    -0.637706     2.588886
 C    -3.923814    -2.200248     5.108423
 H    -2.170983    -1.445762     4.049329
 H    -3.511867    -0.288830     4.167392
 C    -6.858630    -1.791905     0.742209
 C    -5.450519    -2.126399     5.009848
 H    -7.018121    -2.409163     3.520145
 H    -5.692235    -3.586157     3.420052
 H    -3.579465    -1.862899     6.099851
 H    -3.599314    -3.251928     5.007705
 O    -7.590173    -1.038188     1.335926
 C    -7.153466    -2.391042    -0.610027
 H    -5.923957    -2.776642     5.763584
 H    -5.783740    -1.096906     5.233650
 H    -6.846476    -1.673255    -1.386064
 H    -6.608541    -3.330064    -0.770458
 H    -8.236449    -2.545665    -0.704780
149
TS1'-D-anti-SS-chainSS-BDI1 E(B3LYP-D3BJ(PCM)/SDD/6-311G(d,p))=-4166.179520
Zn    -3.093845     0.492961    -0.227956
 F    -5.160467    -3.558977    -1.329212
 F    -6.762102    -2.823440    -0.055290
 O    -1.336616    -0.093542    -1.054628
 N    -4.211374     1.652675    -1.431403
 N    -4.336835    -1.081779    -0.059189
 C    -0.957904    -0.933983    -1.913765
 C    -1.976559    -1.573651    -2.840220
 H    -2.739814    -0.846398    -3.150017
 H    -1.488135    -2.015018    -3.717868
 H    -2.497644    -2.374981    -2.291437
 C    -5.264817    -1.201081    -1.004355
 C    -6.027788    -2.537887    -1.144938
 C    -4.186577    -2.050929     1.050945
 H    -4.588565    -3.027982     0.760818
 C    -4.958370    -1.613198     2.299607
 C    -5.868868    -2.494797     2.900729
 H    -6.048151    -3.473717     2.448858
 C    -6.560290    -2.136481     4.062351
 H    -7.266656    -2.839795     4.511489
 C    -6.354088    -0.882370     4.641639
 H    -6.896295    -0.596910     5.546919
 C    -5.448132     0.005124     4.052009
 H    -5.276660     0.988862     4.497656
 C    -4.753670    -0.356417     2.893836
 H    -4.042105     0.350471     2.461160
 C    -2.702685    -2.278400     1.361601
 H    -2.597248    -3.001464     2.183703
 H    -2.210360    -1.345752     1.671722
 C     1.634056    -3.980419    -0.188871
 C     0.999502    -4.751936    -1.190848
 C     0.044540    -5.702088    -0.801339
 H    -0.448104    -6.303621    -1.570480
 C    -0.283665    -5.887465     0.542190
 H    -1.029952    -6.633298     0.827455
 C     0.343513    -5.113539     1.518834
 H     0.087360    -5.252979     2.572952
 C     1.303815    -4.150545     1.175062
 C     1.329542    -4.546448    -2.648670
 H     0.760719    -5.243987    -3.280594
 H     1.087349    -3.517888    -2.960227
 H     2.400962    -4.699407    -2.858386
 C     1.966076    -3.314278     2.241608
 H     1.840818    -2.241086     2.036842
 O     1.327300     1.235174     2.416310
 C    -3.929788     3.050261    -1.543990
 C    -5.238137     1.121175    -2.079373
 O     0.245656    -1.302143    -2.050950
 C    -5.643635    -0.234009    -1.951361
 F    -6.867983    -2.566592    -2.187560
 N     2.569345    -2.971077    -0.577173
 H     1.542409    -3.533578     3.232354
 H     3.052837    -3.495242     2.294409
 C     1.954296     0.529086     1.591537
 C    -4.503025     3.944954    -0.611071
 C    -3.046361     3.510916    -2.545794
 C    -6.065813     1.983965    -3.012194
 H    -6.424378    -0.537618    -2.641028
 C     3.859148    -3.250848    -0.702192
 O     1.429329    -0.105875     0.639974
 C    -4.199694     5.309958    -0.719076
 C    -5.404075     3.440296     0.488321
 C    -2.776927     4.885506    -2.620417
 C    -2.391283     2.546211    -3.503436
 H    -6.563453     2.787229    -2.446208
 H    -5.436168     2.480782    -3.765412
 H    -6.835496     1.393180    -3.524161
 C     4.826987    -2.345273    -1.213084
 C     4.366362    -4.628418    -0.321162
 H    -4.642505     6.009061    -0.004141
 C    -3.348836     5.783141    -1.718504
 H    -5.773426     4.271806     1.105769
 H    -4.862631     2.739062     1.143856
 H    -6.278806     2.896191     0.096479
 H    -2.107383     5.252556    -3.403530
 H    -1.744790     1.835737    -2.963629
 H    -3.127851     1.945921    -4.061875
 H    -1.771432     3.081751    -4.236759
 H     5.851791    -2.698558    -1.160136
 C     4.642743    -1.123359    -1.883572
 H     4.044854    -4.908632     0.692746
 H     3.950294    -5.390053    -0.999927
 H     5.461015    -4.679532    -0.375379
 H    -3.127822     6.850950    -1.791808
 C     5.935037    -0.545042    -2.498556
 N     3.502515    -0.460064    -2.043068
 F     6.132571     0.732641    -2.102623
 F     7.037432    -1.220839    -2.164230
 F     5.878788    -0.540246    -3.847263
 C     3.322074     0.647658    -3.003145
 C     2.674366     1.856954    -2.323860
 H     4.296119     1.011126    -3.355160
 C     2.579020     0.128062    -4.242040
 C     1.649538     2.606096    -2.920230
 C     3.176830     2.290912    -1.085171
 H     2.508068     0.906288    -5.017131
 H     1.565933    -0.218188    -3.989578
 C     1.157235     3.764633    -2.307346
 H     1.225747     2.296135    -3.876362
 C     2.689318     3.446137    -0.471931
 H     3.951892     1.710963    -0.584462
 C     1.678995     4.194207    -1.085651
 H     0.358140     4.333361    -2.788301
 H     3.105830     3.756738     0.489516
 H     1.298517     5.104089    -0.614557
Zn     1.926969    -1.110113    -0.997033
 H     3.136925    -0.717197    -4.670331
 H    -2.171070    -2.677379     0.485296
 O    -2.397253     1.510336     1.292711
 C    -1.110749     2.129891     1.266456
 C    -0.747975     1.061966     2.211746
 C    -1.103358     3.569421     1.788308
 H    -0.613899     2.036168     0.290841
 C    -1.118879     1.172586     3.661148
 H    -0.554411     0.090233     1.764889
 C    -0.979476     3.670658     3.319486
 H    -0.276703     4.116656     1.309575
 H    -2.036741     4.037300     1.434940
 C    -1.719645     2.536622     4.036192
 H    -1.798549     0.345411     3.923227
 H    -0.190368     0.994879     4.226589
 H    -1.350820     4.650028     3.662613
 H     0.087150     3.623721     3.600093
 H    -1.665985     2.667648     5.129111
 H    -2.786431     2.558480     3.761545
 O     3.296516     0.389645     1.723516
 C     3.941469     0.927550     2.891758
 C     5.429003     1.075552     2.584081
 C     3.724489    -0.010980     4.085952
 H     3.509998     1.917566     3.107378
 O     5.584017     2.056017     1.539590
 C     6.212363     1.519508     3.826388
 H     5.822726     0.115306     2.215499
 C     4.497352     0.439927     5.329165
 H     2.645883    -0.068458     4.292982
 H     4.053055    -1.022281     3.787699
 C     6.729865     2.009520     0.814046
 C     5.990218     0.583367     5.018545
 H     7.279198     1.571225     3.564054
 H     5.888391     2.542813     4.087719
 H     4.336115    -0.277882     6.150070
 H     4.099726     1.409247     5.681166
 O     7.569119     1.156077     0.959038
 C     6.817493     3.167348    -0.147271
 H     6.538491     0.960907     5.897050
 H     6.415130    -0.410596     4.789875
 H     7.676556     3.021209    -0.812198
 H     5.892681     3.262602    -0.732533
 H     6.945086     4.101688     0.422697
149
INT1'-D-syn-SS-BDI1 E(B3LYP-D3BJ(PCM)/SDD/6-311G(d,p))=-4166.177865
Zn     3.000259    -0.269788     0.046147
 F     3.497304     4.162392     1.220560
 F     4.785169     3.441994     2.815589
 O     1.953693    -1.883071     0.245396
 N     4.916581    -0.773925    -0.274261
 N     3.300400     1.330298     1.176820
 C     0.709027    -2.138528     0.175078
 C     0.309662    -3.580770     0.401330
 H    -0.159503    -3.670395     1.393931
 H    -0.445029    -3.893565    -0.333910
 H     1.185055    -4.239683     0.359287
 C     4.432889     1.987084     0.935077
 C     4.592886     3.422518     1.478779
 C     2.355822     1.681760     2.265531
 H     2.658869     2.622596     2.738790
 C     2.460370     0.610464     3.356488
 C     1.550329    -0.450971     3.460101
 H     0.711009    -0.519738     2.767839
 C     1.695670    -1.425388     4.454368
 H     0.971766    -2.241892     4.520447
 C     2.753531    -1.353449     5.363053
 H     2.863354    -2.111969     6.142340
 C     3.666776    -0.297297     5.271841
 H     4.494542    -0.225371     5.982367
 C     3.520301     0.672437     4.278154
 H     4.238156     1.493596     4.215207
 C     0.947986     1.889466     1.708165
 H     0.232531     2.061092     2.527234
 H     0.588185     1.033938     1.116294
 C    -2.881584    -1.672282    -3.122938
 C    -1.807668    -1.814675    -4.031186
 C    -1.890372    -1.170068    -5.274334
 H    -1.071957    -1.290353    -5.989993
 C    -2.996529    -0.387290    -5.607409
 H    -3.045815     0.107777    -6.580608
 C    -4.036605    -0.236094    -4.690317
 H    -4.900697     0.384193    -4.943969
 C    -4.001121    -0.867679    -3.438286
 C    -0.588098    -2.627856    -3.669435
 H     0.146259    -2.619434    -4.487662
 H    -0.099431    -2.227995    -2.766392
 H    -0.832535    -3.680536    -3.452563
 C    -5.120196    -0.671155    -2.445841
 H    -5.950834    -0.110710    -2.898357
 O    -4.360057     4.461798     2.532568
 C     5.282759    -2.130557    -0.546147
 C     5.830659     0.179460    -0.193908
 O    -0.159716    -1.258073    -0.050824
 C     5.548108     1.511246     0.226338
 F     5.629492     4.073759     0.935456
 N    -2.816844    -2.304543    -1.841444
 H    -5.518581    -1.627673    -2.071790
 H    -4.768516    -0.108141    -1.565213
 C    -3.209075     4.816207     2.455952
 C     5.533615    -2.998585     0.541158
 C     5.314562    -2.602304    -1.877078
 C     7.279487    -0.132999    -0.509994
 H     6.364776     2.215859     0.100723
 C    -3.237392    -3.553094    -1.684591
 C    -2.257838     4.923579     3.624259
 O    -2.592711     5.168493     1.309520
 C     5.844566    -4.338046     0.269337
 C     5.443901    -2.504254     1.963804
 C     5.626329    -3.951331    -2.101729
 C     5.022616    -1.680844    -3.035593
 H     7.697599    -0.798303     0.262932
 H     7.380754    -0.664944    -1.466802
 H     7.886726     0.780536    -0.540059
 C    -3.291156    -4.222504    -0.432544
 C    -3.733134    -4.338189    -2.883281
 H    -2.797916     4.734809     4.559624
 H    -1.789370     5.918867     3.645065
 H    -1.448542     4.185842     3.506123
 H     6.043448    -5.015336     1.104577
 C     5.894821    -4.815606    -1.040745
 H     5.724982    -3.296461     2.672307
 H     4.419992    -2.179453     2.212533
 H     6.098497    -1.637437     2.148537
 H     5.653331    -4.324673    -3.129376
 H     4.120128    -1.078156    -2.856898
 H     5.843535    -0.962602    -3.207739
 H     4.888003    -2.251363    -3.966061
 H    -3.494334    -5.287540    -0.491685
 C    -3.260957    -3.676475     0.864527
 H    -4.675454    -3.899208    -3.249938
 H    -3.025816    -4.300230    -3.723719
 H    -3.923394    -5.386468    -2.620687
 H     6.135806    -5.863961    -1.234052
 C    -3.489288    -4.711585     1.988532
 N    -3.043916    -2.408237     1.185269
 F    -4.674320    -4.555493     2.612773
 F    -3.455061    -5.977922     1.553100
 F    -2.524799    -4.605927     2.928248
 C    -3.389683    -1.817888     2.501319
 C    -4.630342    -0.922370     2.362636
 H    -3.669961    -2.607620     3.208893
 C    -2.168030    -1.113245     3.089633
 C    -4.574409     0.474928     2.449856
 C    -5.884437    -1.524205     2.154921
 H    -2.410923    -0.656010     4.060320
 H    -1.793308    -0.320473     2.424720
 C    -5.731187     1.254443     2.338555
 H    -3.621246     0.983170     2.591855
 C    -7.041839    -0.752302     2.039720
 H    -5.956953    -2.611776     2.089807
 C    -6.968797     0.642119     2.133091
 H    -5.646503     2.341426     2.408159
 H    -8.006515    -1.243104     1.883209
 H    -7.874706     1.248046     2.045749
Zn    -2.218078    -1.248361    -0.237593
 H     0.931516     2.771714     1.053201
 H    -1.361225    -1.843651     3.246918
 O    -3.031992     2.747129    -0.410201
 C    -2.578302     4.036346    -0.812361
 C    -3.313891     5.059755     0.059052
 C    -2.825102     4.306267    -2.297216
 H    -1.497552     4.108309    -0.613107
 C    -3.397922     6.443133    -0.608808
 H    -4.317238     4.677102     0.287279
 C    -2.217662     5.663786    -2.717258
 H    -2.389156     3.484693    -2.883045
 H    -3.913199     4.289063    -2.479599
 C    -2.226470     6.694021    -1.563289
 H    -4.347947     6.507049    -1.166193
 H    -3.447750     7.209768     0.179598
 H    -2.779728     6.058450    -3.579751
 H    -1.182503     5.519027    -3.068255
 H    -1.286526     6.627836    -0.989425
 H    -2.268033     7.719774    -1.963319
 O    -2.751928     0.597843    -0.200038
 C    -2.197734     1.678275    -0.607328
 O    -1.087793     1.828902    -1.108469
 O     2.513206     0.641095    -1.816519
 C     1.348906     0.839126    -2.688355
 C     2.017853     1.987661    -2.057451
 C     1.575427     0.507051    -4.149859
 H     0.417456     0.515841    -2.215997
 C     2.947600     2.885290    -2.835655
 H     1.518295     2.423490    -1.187852
 C     2.310890     1.614557    -4.925160
 H     0.594961     0.308834    -4.609824
 H     2.136063    -0.441810    -4.202476
 C     3.464101     2.231322    -4.124706
 H     3.779812     3.199332    -2.183151
 H     2.379097     3.801573    -3.078139
 H     2.676532     1.214625    -5.884754
 H     1.591439     2.414119    -5.178636
 H     3.991772     2.984064    -4.732187
 H     4.206029     1.454283    -3.874106
149
TS1'-D-syn-RR-chainSS-BDI1 E(B3LYP-D3BJ(PCM)/SDD/6-311G(d,p))=-4166.178349
Zn     2.230846     0.824362     0.744561
 F     5.687393     1.561155    -2.379952
 F     5.517952     3.597642    -1.644409
 O     0.590499     1.846328     1.286909
 N     3.406348     0.816338     2.374726
 N     3.425907     1.815879    -0.528299
 C    -0.653235     1.650830     1.163770
 C    -1.582533     2.679214     1.781055
 H    -2.319395     2.181475     2.429087
 H    -1.023096     3.425884     2.356969
 H    -2.152162     3.182921     0.984619
 C     4.717731     1.845745    -0.213038
 C     5.741411     2.330292    -1.264906
 C     2.876218     2.427579    -1.758042
 H     3.605796     2.350175    -2.575215
 C     2.552559     3.917447    -1.602697
 C     2.834130     4.794244    -2.661562
 H     3.333826     4.412815    -3.556956
 C     2.500709     6.148969    -2.585455
 H     2.734456     6.813546    -3.421596
 C     1.879793     6.653602    -1.439442
 H     1.622189     7.713906    -1.373118
 C     1.594457     5.789822    -0.378213
 H     1.108136     6.173683     0.522881
 C     1.924420     4.433130    -0.458984
 H     1.679103     3.771151     0.372568
 C     1.631549     1.653833    -2.217220
 H     1.234549     2.101020    -3.140735
 H     0.832825     1.696098    -1.461123
 C    -3.655995    -2.098039     2.262747
 C    -2.601353    -2.293001     3.183406
 C    -2.335878    -3.596391     3.630044
 H    -1.525901    -3.754210     4.347539
 C    -3.085353    -4.682050     3.176569
 H    -2.866182    -5.689874     3.538289
 C    -4.112239    -4.476154     2.254056
 H    -4.695796    -5.325917     1.888579
 C    -4.411129    -3.191398     1.777685
 C    -1.770135    -1.131732     3.670114
 H    -1.022945    -1.457448     4.407038
 H    -1.232024    -0.649544     2.838787
 H    -2.388090    -0.349214     4.140112
 C    -5.497708    -2.984029     0.751603
 H    -5.976209    -3.938372     0.488427
 O     1.554056    -0.944464     0.170922
 C     2.853679     0.541858     3.665116
 C     4.696320     1.086188     2.233884
 O    -1.139121     0.662074     0.550456
 C     5.303452     1.471864     1.009267
 F     7.011188     2.275510    -0.841698
 N    -3.927394    -0.789971     1.753730
 H    -6.285117    -2.299502     1.106762
 H    -5.090457    -2.538867    -0.170818
 C     1.985766    -2.012275    -0.345928
 C     2.350380     1.610719     4.443563
 C     2.762002    -0.792709     4.121872
 C     5.610822     1.015632     3.441790
 H     6.383968     1.558736     1.053685
 C    -4.840851    -0.014814     2.321838
 O     1.276871    -2.972056    -0.708697
 C     1.770515     1.319665     5.686670
 C     2.418473     3.032159     3.943047
 C     2.173371    -1.037335     5.371474
 C     3.289675    -1.932782     3.287673
 H     5.342317     1.797654     4.169830
 H     5.507874     0.054655     3.966882
 H     6.660817     1.156508     3.156440
 C    -5.253490     1.240015     1.799170
 C    -5.517768    -0.469396     3.599864
 H     1.382177     2.141742     6.294554
 C     1.681491     0.007885     6.153703
 H     2.017366     3.730510     4.691993
 H     1.834745     3.142504     3.015649
 H     3.449275     3.344233     3.709086
 H     2.105161    -2.067836     5.731651
 H     2.870868    -1.909694     2.271885
 H     4.385838    -1.886081     3.171130
 H     3.044082    -2.901716     3.746040
 H    -5.925427     1.798725     2.442638
 C    -5.013334     1.809348     0.534844
 H    -6.131919    -1.364101     3.410542
 H    -4.778561    -0.756415     4.362657
 H    -6.167730     0.314503     4.008307
 H     1.227286    -0.199532     7.126023
 C    -5.756229     3.143367     0.300474
 N    -4.221726     1.334096    -0.420681
 F    -6.630060     3.065748    -0.717964
 F    -6.448629     3.563298     1.367179
 F    -4.877242     4.128439     0.007666
 C    -4.205571     1.854287    -1.806718
 C    -5.139998     1.062088    -2.726089
 H    -4.549289     2.894966    -1.826978
 C    -2.769189     1.864459    -2.346267
 C    -5.016941    -0.328908    -2.882751
 C    -6.120700     1.733969    -3.470324
 H    -2.754463     2.272497    -3.367757
 H    -2.345213     0.849776    -2.389034
 C    -5.858063    -1.023658    -3.756400
 H    -4.252277    -0.881214    -2.330316
 C    -6.959861     1.040651    -4.348318
 H    -6.236359     2.814773    -3.356039
 C    -6.832793    -0.342779    -4.492980
 H    -5.746460    -2.105953    -3.864932
 H    -7.717889     1.585418    -4.917472
 H    -7.488922    -0.888235    -5.176359
Zn    -2.955557    -0.121870     0.132400
 H     1.866563     0.598930    -2.419468
 H    -2.117002     2.484854    -1.713615
 O    -2.407876    -1.600530    -1.024739
 C    -0.843865    -2.582587    -0.525380
 C    -1.141269    -1.710983    -1.670819
 C    -1.231143    -4.027202    -0.538616
 H    -0.608247    -2.078447     0.408984
 C    -1.206190    -2.367635    -3.041162
 H    -0.568436    -0.772916    -1.678490
 C    -1.169626    -4.647400    -1.941392
 H    -0.583902    -4.562180     0.171611
 H    -2.251337    -4.089817    -0.124209
 C    -1.848068    -3.760214    -2.993002
 H    -1.762582    -1.702405    -3.722515
 H    -0.173465    -2.426699    -3.422563
 H    -1.631621    -5.648140    -1.919728
 H    -0.111110    -4.788505    -2.216872
 H    -1.782736    -4.234725    -3.985961
 H    -2.922011    -3.663929    -2.758326
 O     3.340680    -2.071957    -0.477062
 C     4.020063    -3.266911    -0.911525
 C     3.746434    -3.609908    -2.382493
 C     3.782910    -4.453976     0.031827
 H     5.079652    -2.970638    -0.848519
 O     4.267295    -2.548575    -3.211574
 C     4.474135    -4.889178    -2.805973
 H     2.663788    -3.690111    -2.543611
 C     4.550016    -5.701030    -0.422095
 H     4.085149    -4.153577     1.048116
 H     2.706327    -4.674333     0.062328
 C     3.426850    -1.673486    -3.793943
 C     4.189360    -6.064485    -1.866208
 H     4.190634    -5.128273    -3.843571
 H     5.558115    -4.677914    -2.817060
 H     4.328645    -6.540226     0.257349
 H     5.638733    -5.521923    -0.351750
 O     2.225083    -1.698345    -3.667880
 C     4.193283    -0.659458    -4.605201
 H     4.753871    -6.951253    -2.197816
 H     3.119562    -6.335389    -1.920194
 H     4.752711    -0.002293    -3.922371
 H     4.927326    -1.160973    -5.252633
 H     3.495835    -0.062099    -5.204453
149
TS1'-D-syn-SS-chainSS-BDI1 E(B3LYP-D3BJ(PCM)/SDD/6-311G(d,p))=-4166.167160
Zn    -3.429370     0.195006    -0.426319
 F    -6.136503    -2.286589    -3.459185
 F    -6.331683    -3.556925    -1.707479
 O    -2.408331    -0.475781     1.194900
 N    -4.992461     1.253249     0.274121
 N    -4.423282    -1.360258    -1.246551
 C    -1.210580    -0.575279     1.570005
 C    -0.946483    -1.226964     2.913777
 H    -0.247528    -2.067891     2.796551
 H    -0.459989    -0.502325     3.585188
 H    -1.878232    -1.580860     3.369918
 C    -5.746657    -1.255000    -1.346216
 C    -6.527157    -2.310284    -2.165807
 C    -3.679644    -2.528761    -1.753649
 H    -4.166332    -2.922997    -2.656206
 C    -3.596269    -3.689411    -0.755548
 C    -3.356584    -4.983108    -1.246890
 H    -3.279828    -5.143929    -2.326848
 C    -3.230136    -6.071558    -0.381646
 H    -3.049629    -7.070424    -0.787967
 C    -3.347138    -5.885489     0.999646
 H    -3.254807    -6.735620     1.680524
 C    -3.593051    -4.604232     1.498675
 H    -3.694876    -4.448012     2.576200
 C    -3.717026    -3.514219     0.629334
 H    -3.909808    -2.520378     1.033765
 C    -2.272174    -2.096886    -2.189507
 H    -1.722863    -2.953839    -2.605798
 H    -1.688916    -1.717136    -1.335977
 C     2.235910     2.742615     2.223687
 C     1.059502     3.483050     2.477179
 C     1.035961     4.841989     2.130301
 H     0.129197     5.421270     2.325286
 C     2.142919     5.455958     1.543924
 H     2.107570     6.515804     1.279639
 C     3.293348     4.709231     1.291042
 H     4.159296     5.184961     0.822586
 C     3.360306     3.348455     1.619631
 C    -0.152844     2.835208     3.099464
 H    -0.984608     3.548469     3.182626
 H    -0.502310     1.983431     2.496982
 H     0.056421     2.442310     4.108547
 C     4.602323     2.547595     1.313991
 H     5.393274     3.196465     0.910729
 O     6.561299     2.773485    -4.144766
 C    -4.745970     2.440302     1.031902
 C    -6.231039     0.886604    -0.021329
 O    -0.235124    -0.148140     0.881207
 C    -6.564698    -0.252533    -0.799900
 F    -7.852274    -2.110213    -2.168763
 N     2.277472     1.342236     2.527697
 H     5.005217     2.040499     2.205501
 H     4.396751     1.759635     0.570794
 C     6.590588     2.144473    -3.116759
 C    -4.601796     2.356919     2.435953
 C    -4.594055     3.674112     0.355690
 C    -7.396560     1.716083     0.483470
 H    -7.626451    -0.366538    -0.990824
 C     2.692694     0.927305     3.718052
 C     7.542511     2.387789    -1.970499
 O     5.762312     1.111246    -2.845975
 C    -4.299316     3.527038     3.148557
 C    -4.775354     1.041774     3.155024
 C    -4.290535     4.817503     1.109410
 C    -4.756810     3.758477    -1.142128
 H    -7.386409     1.770417     1.583068
 H    -7.331024     2.753418     0.121635
 H    -8.356443     1.292384     0.163414
 C     2.832104    -0.437470     4.088424
 C     3.067739     1.947062     4.775427
 H     8.177092     1.501167    -1.816144
 H     6.978617     2.551112    -1.039823
 H     8.169585     3.259248    -2.192906
 H    -4.190954     3.471381     4.235484
 C    -4.141738     4.750138     2.495505
 H    -4.600161     1.159446     4.234458
 H    -4.079470     0.282761     2.766156
 H    -5.791932     0.634003     3.024827
 H    -4.173835     5.775432     0.594585
 H    -4.073913     3.061047    -1.652178
 H    -5.778871     3.493384    -1.460935
 H    -4.554192     4.778354    -1.500840
 H     3.082359    -0.594478     5.132462
 C     2.786090    -1.600981     3.301352
 H     3.939032     2.534755     4.445556
 H     2.255545     2.669260     4.944873
 H     3.317702     1.461535     5.726816
 H    -3.908723     5.652158     3.067304
 C     3.067641    -2.899990     4.090829
 N     2.507464    -1.680995     2.003204
 F     4.133106    -3.563390     3.615706
 F     3.294333    -2.693262     5.394512
 F     2.003106    -3.731539     4.017398
 C     2.694802    -2.918502     1.214859
 C     4.115078    -3.062397     0.659906
 H     2.509844    -3.798012     1.844950
 C     1.664311    -2.982536     0.076970
 C     4.695602    -4.337688     0.581468
 C     4.843785    -1.968222     0.171383
 H     1.791800    -3.917968    -0.487414
 H     1.791769    -2.144511    -0.624354
 C     5.964745    -4.519140     0.025515
 H     4.150216    -5.202204     0.971500
 C     6.114817    -2.145342    -0.385441
 H     4.415442    -0.966775     0.219272
 C     6.680674    -3.421511    -0.461735
 H     6.398793    -5.521520    -0.019874
 H     6.658115    -1.276274    -0.765715
 H     7.675111    -3.559898    -0.893919
Zn     1.756902    -0.020937     1.158454
 H    -2.331382    -1.313798    -2.959951
 H     0.637956    -2.958527     0.472586
 O     2.724326     1.229099    -2.692736
 C     3.593076     0.151982    -3.083505
 C     4.773280     0.763182    -3.845362
 C     2.844916    -0.870438    -3.936828
 H     3.974322    -0.339917    -2.179281
 C     5.356308    -0.203156    -4.890172
 H     4.451740     1.692781    -4.334564
 C     3.751682    -2.074681    -4.273733
 H     1.944796    -1.200407    -3.396186
 H     2.494747    -0.372374    -4.856800
 C     5.233589    -1.663501    -4.447110
 H     4.813930    -0.053649    -5.839225
 H     6.399515     0.080336    -5.093371
 H     3.377751    -2.553466    -5.193367
 H     3.674755    -2.832681    -3.477942
 H     5.770124    -1.790009    -3.492068
 H     5.733943    -2.327724    -5.169350
 O     2.393679     0.278303    -0.689653
 C     2.143411     1.251068    -1.471941
 O     1.427561     2.241413    -1.236041
 O    -2.366000     1.384201    -1.573258
 C    -0.646026     2.257321    -1.115408
 C    -1.067828     1.240408    -2.098959
 C    -0.790964     3.712522    -1.406549
 H    -0.583124     1.912412    -0.087058
 C    -0.949887     1.643415    -3.565976
 H    -0.620968     0.249639    -1.915174
 C    -0.595783     4.054939    -2.890009
 H    -0.082447     4.255109    -0.762928
 H    -1.798563     3.999514    -1.059493
 C    -1.368202     3.099153    -3.809016
 H    -1.562368     0.951319    -4.167811
 H     0.101125     1.500973    -3.871507
 H    -0.901804     5.098596    -3.068569
 H     0.480375     3.989809    -3.118937
 H    -1.192188     3.365903    -4.863983
 H    -2.452210     3.202293    -3.633374
149
TS1-D-syn-RR-chainRR-noCF3-BDI1 E(B3LYP-D3BJ(PCM)/SDD/6-311G(d,p))=-3868.375856
Zn    -2.243196    -0.454330    -1.156643
 O    -0.502271    -0.400347    -2.184209
 N    -3.407595    -1.838067    -1.983890
 N    -3.331935     1.193793    -1.434372
 C     0.720248    -0.328477    -1.882220
 C     1.724802    -0.419854    -3.016669
 H     2.488153    -1.178629    -2.788419
 H     1.229587    -0.662398    -3.964412
 H     2.253922     0.540590    -3.118228
 C    -4.579350     1.046806    -1.885963
 C    -5.484100     2.260396    -2.014561
 C    -2.811675     2.547035    -1.168440
 H    -3.600985     3.156424    -0.699350
 C    -2.376300     3.287821    -2.436741
 C    -2.647859     4.658486    -2.571457
 H    -3.210343     5.174337    -1.786796
 C    -2.217179     5.372265    -3.694136
 H    -2.444163     6.438371    -3.780169
 C    -1.506022     4.721758    -4.706105
 H    -1.171433     5.274766    -5.587704
 C    -1.230182     3.356191    -4.582960
 H    -0.675331     2.838150    -5.370103
 C    -1.659947     2.644455    -3.458921
 H    -1.432895     1.580094    -3.372775
 C    -1.654051     2.498638    -0.161339
 H    -1.275707     3.514445     0.027026
 H    -0.815861     1.891941    -0.535513
 C     3.541686    -2.959298     1.071768
 C     2.498990    -3.861084     0.760120
 C     2.161648    -4.844766     1.702331
 H     1.359845    -5.549264     1.465003
 C     2.827501    -4.932970     2.924780
 H     2.552528    -5.707462     3.645268
 C     3.842125    -4.023204     3.226253
 H     4.360362    -4.082728     4.187542
 C     4.212519    -3.023019     2.315553
 C     1.745978    -3.763779    -0.543701
 H     1.037287    -4.595831    -0.656615
 H     1.168424    -2.827240    -0.597706
 H     2.420688    -3.771762    -1.414692
 C     5.283081    -2.020352     2.669049
 H     5.703229    -2.229856     3.663364
 O    -1.671769    -0.948903     0.702122
 C    -2.926392    -3.171625    -2.152747
 C    -4.636677    -1.491063    -2.365444
 O     1.134064    -0.170992    -0.697093
 C    -5.168056    -0.185135    -2.273741
 N     3.886327    -1.917955     0.153250
 H     6.114909    -2.019258     1.946138
 H     4.874426    -0.996730     2.678255
 C    -2.138500    -0.503957     1.789361
 C    -2.232433    -3.517156    -3.336881
 C    -3.085422    -4.112991    -1.108610
 C    -5.545968    -2.552210    -2.957437
 H    -6.200016    -0.099052    -2.610694
 C     4.862442    -2.084634    -0.727848
 O    -1.498786    -0.296359     2.838883
 C    -1.709611    -4.812858    -3.457150
 C    -2.048398    -2.508950    -4.444266
 C    -2.545616    -5.397396    -1.271157
 C    -3.820907    -3.745089     0.156129
 H    -5.108689    -2.967877    -3.878919
 H    -5.670100    -3.399556    -2.265906
 H    -6.535912    -2.143346    -3.195825
 C     5.341613    -1.058053    -1.585764
 C     5.539619    -3.435334    -0.848182
 H    -1.174389    -5.085345    -4.371385
 C    -1.861559    -5.750724    -2.434931
 H    -1.494872    -2.949005    -5.286891
 H    -1.495055    -1.627831    -4.083103
 H    -3.012339    -2.139370    -4.831540
 H    -2.667976    -6.128787    -0.467022
 H    -3.393133    -2.842648     0.616590
 H    -4.884144    -3.523169    -0.037416
 H    -3.779659    -4.566113     0.886872
 H     6.067769    -1.388035    -2.321537
 C     5.098031     0.326960    -1.557231
 H     6.070173    -3.682662     0.084728
 H     4.802914    -4.237115    -1.007193
 H     6.264253    -3.447418    -1.671902
 H    -1.448271    -6.756684    -2.546017
 C     5.910798     1.124560    -2.601344
 N     4.249690     0.976972    -0.766103
 F     6.732627     2.020173    -2.027949
 F     6.673919     0.354180    -3.387097
 F     5.081239     1.803563    -3.425585
 C     4.219246     2.450982    -0.637049
 C     5.095963     2.948341     0.516066
 H     4.601281     2.921914    -1.550369
 C     2.772028     2.936230    -0.479216
 C     4.958180     2.445586     1.820587
 C     6.035129     3.964711     0.288007
 H     2.750299     4.033478    -0.403400
 H     2.308329     2.533028     0.433745
 C     5.744113     2.945547     2.862828
 H     4.226437     1.662614     2.035139
 C     6.818761     4.469394     1.330416
 H     6.163696     4.361368    -0.722552
 C     6.677331     3.959290     2.623085
 H     5.623265     2.540346     3.871203
 H     7.545895     5.260331     1.128034
 H     7.291174     4.348262     3.439699
Zn     2.928574    -0.160028     0.226594
 H    -1.988035     2.076326     0.797966
 H     2.157756     2.635065    -1.340801
 O     2.334786     0.199902     2.064494
 C     0.650227    -0.563352     2.551531
 C     1.110038     0.824965     2.424322
 C     0.873957    -1.334741     3.811470
 H     0.389463    -1.071666     1.624703
 C     1.191881     1.646076     3.703227
 H     0.640870     1.383319     1.599762
 C     0.845118    -0.454789     5.068448
 H     0.119245    -2.133401     3.860151
 H     1.846381    -1.845213     3.706040
 C     1.682903     0.819586     4.898506
 H     1.846458     2.515440     3.525758
 H     0.179976     2.037963     3.907408
 H     1.198091    -1.038965     5.933866
 H    -0.201634    -0.175490     5.275125
 H     1.637981     1.428706     5.816184
 H     2.742209     0.551475     4.746865
 O    -3.474155    -0.244886     1.757362
 C    -4.088963     0.486872     2.832292
 C    -5.231211     1.258347     2.152375
 C    -4.575923    -0.438661     3.948598
 H    -3.355671     1.201652     3.233894
 O    -5.667325     2.269001     3.092049
 C    -6.405047     0.360666     1.758403
 H    -4.831854     1.764563     1.265817
 C    -5.730103    -1.344369     3.501612
 H    -3.719596    -1.022070     4.319738
 H    -4.910410     0.204613     4.781181
 C    -5.921176     3.506686     2.618574
 C    -6.886633    -0.522482     2.916195
 H    -7.219579     0.991252     1.366515
 H    -6.065768    -0.268934     0.919081
 H    -6.079941    -1.950669     4.353429
 H    -5.363577    -2.054673     2.740252
 C    -6.381187     4.422443     3.726342
 O    -5.798211     3.827639     1.460445
 H    -7.694633    -1.186943     2.568098
 H    -7.322397     0.113700     3.707006
 H    -7.336210     4.057202     4.135375
 H    -6.508712     5.439109     3.336283
 H    -5.652087     4.416817     4.550459
 H    -5.635868     2.752218    -1.039168
 H    -6.466995     1.975090    -2.408935
 H    -5.047592     3.011760    -2.690093
149
TS1'-D-syn-SS-chainRR-noCF3-BDI1 E(B3LYP-D3BJ(PCM)/SDD/6-311G(d,p))=-3868.373892
Zn    -2.840302     0.140459    -0.346868
Zn     2.194891    -1.182339     0.717614
 N     3.329358    -0.548673     2.238408
 O    -1.140626    -0.609268     0.444380
 C    -0.772927    -1.672949     1.022199
 O     0.436119    -1.987060     1.196562
 C    -1.822084    -2.640403     1.536692
 H    -1.357282    -3.480372     2.065828
 H    -2.418271    -3.019232     0.691781
 H    -2.517964    -2.117617     2.209134
 O     1.724342     2.485860    -0.951366
 C     2.289650     1.381460    -0.805607
 O    -2.156371     1.865786    -0.997435
 C    -0.981252     1.958883    -1.799427
 C    -0.387296     2.395577    -0.529726
 H    -0.161867     1.599687     0.176722
 H    -0.613309     0.987346    -2.161160
 C    -0.477112     3.826690    -0.094093
 C    -1.073117     2.989994    -2.913622
 O     1.720722     0.278771    -0.580773
 C    -0.450008     4.811293    -1.271606
 H    -1.412674     3.937881     0.479489
 H     0.344275     4.022458     0.610838
 C    -1.411157     4.392244    -2.391409
 H     0.577815     4.850537    -1.669090
 H    -0.693131     5.823339    -0.908892
 H    -1.367994     5.118884    -3.219313
 H    -2.448147     4.403313    -2.014707
 H    -1.815804     2.644648    -3.650872
 H    -0.095371     3.005979    -3.426534
 C    -4.572702    -1.837638    -1.546485
 C    -5.204549    -1.933383    -0.277130
 H    -5.901726    -2.759201    -0.178641
 C    -5.145033    -1.056250     0.820739
 N    -3.596959    -0.985076    -1.824745
 N    -4.360324     0.008500     0.953283
 C    -6.090745    -1.440608     1.979644
 C     4.661160    -2.622592     0.344857
 C     5.224440    -1.788236     1.337317
 H     6.293352    -1.931032     1.489024
 C     5.566976    -0.269860     3.268865
 C     5.591621    -3.644644    -0.282998
 H     5.251018    -4.667107    -0.054823
 H     6.618371    -3.530882     0.087061
 H     5.597861    -3.559890    -1.380059
 N     3.388603    -2.582738    -0.048860
 C     2.888113    -3.517689    -1.004478
 C     2.300537    -4.723108    -0.553061
 C     2.928515    -3.205375    -2.383450
 C     1.785521    -5.617745    -1.502250
 C     2.403956    -4.130468    -3.298321
 C     1.839423    -5.331721    -2.867028
 H     1.335161    -6.553559    -1.158868
 H     2.442365    -3.898522    -4.366722
 H     1.436788    -6.042169    -3.593755
 C     2.216121    -5.031631     0.921478
 H     1.614854    -4.271264     1.445848
 H     3.208722    -5.036554     1.401259
 H     1.755003    -6.015883     1.090371
 C     3.517418    -1.901160    -2.860776
 H     4.594689    -1.827908    -2.634597
 H     3.038575    -1.044138    -2.363965
 H     3.396376    -1.791134    -3.948516
 C     2.759025     0.308292     3.290165
 H     3.523296     0.495068     4.059550
 C    -5.079226    -2.774210    -2.625614
 H    -5.794239    -3.500838    -2.219735
 H    -5.580837    -2.204770    -3.424097
 H    -4.249167    -3.315137    -3.104225
 C    -3.113559    -0.835316    -3.162510
 C    -1.965576    -1.545402    -3.581588
 C    -3.760296     0.080897    -4.024666
 C    -1.494215    -1.341645    -4.887226
 C    -3.253562     0.252198    -5.321043
 C    -2.131043    -0.454427    -5.755090
 H    -0.610585    -1.892527    -5.220730
 H    -3.750153     0.955610    -5.995462
 H    -1.749852    -0.309582    -6.769168
 C    -4.954021     0.875382    -3.554147
 H    -5.796829     0.230680    -3.255368
 H    -4.702112     1.485510    -2.671543
 H    -5.312832     1.549171    -4.345533
 C    -1.247306    -2.484652    -2.645653
 H    -0.774948    -1.931751    -1.817839
 H    -1.931120    -3.216917    -2.187852
 H    -0.455165    -3.040242    -3.165727
 F    -5.389599    -1.616360     3.122601
 F    -6.757326    -2.582689     1.768207
 F    -7.016788    -0.494729     2.216428
 C    -4.525550     1.022834     2.017974
 H    -5.015734     0.581501     2.893871
 C     4.620172    -0.873634     2.239751
 O     3.645772     1.314652    -0.892922
 C     4.411036     2.531007    -0.938839
 C     5.776093     2.148695    -0.337357
 C     4.529090     3.085728    -2.360758
 H     3.920865     3.270234    -0.288617
 O     6.496743     3.368355    -0.037740
 C     6.629547     1.305350    -1.281003
 H     5.597849     1.612586     0.602948
 C     5.358450     2.182532    -3.281757
 H     3.516651     3.253070    -2.757254
 H     5.010107     4.076792    -2.285944
 C     6.375438     3.887189     1.200391
 C     6.745415     1.910283    -2.685422
 H     7.622056     1.158333    -0.824865
 H     6.153558     0.312630    -1.337574
 H     5.449994     2.647350    -4.277331
 H     4.827579     1.225834    -3.429218
 C     7.192181     5.148409     1.340108
 O     5.697895     3.399575     2.074560
 H     7.321349     1.232970    -3.337476
 H     7.315094     2.854749    -2.631093
 H     7.128429     5.517552     2.370482
 H     6.814058     5.914044     0.644741
 H     8.240244     4.952625     1.067796
 C    -5.401198     2.193558     1.561418
 C    -6.532583     2.553051     2.308018
 C    -5.079727     2.954746     0.424491
 C    -7.327397     3.641288     1.933886
 H    -6.802273     1.967723     3.190730
 C    -5.876157     4.039548     0.046912
 H    -4.195514     2.713561    -0.171088
 C    -7.003027     4.387813     0.798886
 H    -8.205668     3.901794     2.530655
 H    -5.610905     4.619370    -0.841489
 H    -7.624110     5.236683     0.501000
 C     1.626769    -0.423207     4.023239
 C     1.817769    -1.758599     4.419147
 C     0.417802     0.198206     4.368836
 C     0.840319    -2.447190     5.138474
 H     2.744773    -2.268584     4.147171
 C    -0.566233    -0.489472     5.090039
 H     0.228638     1.232644     4.079360
 C    -0.360251    -1.814395     5.478539
 H     1.015420    -3.485214     5.433896
 H    -1.498346     0.019332     5.350067
 H    -1.127993    -2.350710     6.042229
 C     2.375138     1.682473     2.729529
 H     2.036247     2.357262     3.530133
 H     3.252114     2.148006     2.257819
 H     1.571132     1.605980     1.982043
 C    -3.149884     1.510584     2.490903
 H    -3.270366     2.245867     3.300758
 H    -2.543498     0.671846     2.863558
 H    -2.596480     1.999516     1.675019
 H     5.549844     0.831193     3.236154
 H     5.302080    -0.577300     4.293636
 H     6.596513    -0.599759     3.082398
