54
A [RuCl2(p-cymene)]2
Ru  1.78347 -0.56569  0.37455
Cl  0.49307  1.55171  0.14492
Cl  1.70878 -0.21287  2.74116
C   3.57984  0.25121 -0.59738
C   2.64900 -0.21632 -1.60927
H   2.23779  0.49706 -2.33039
C   2.12349 -1.53574 -1.58711
H   1.32146 -1.79717 -2.28360
C   2.48556 -2.45051 -0.52576
C   3.41227 -2.00509  0.47268
H   3.62282 -2.64236  1.33628
C   3.95189 -0.66833  0.43391
H   4.54791 -0.32111  1.28126
C   4.07199  1.69203 -0.64434
H   3.22263  2.29383 -1.02091
C   5.22611  1.80179 -1.67098
H   6.10062  1.21192 -1.34399
H   5.54494  2.85309 -1.77355
H   4.92424  1.43869 -2.66806
C   4.48124  2.25866  0.72683
H   3.68246  2.12087  1.47435
H   4.68993  3.33789  0.63560
H   5.40248  1.78225  1.10749
C   1.85881 -3.81976 -0.44880
H   1.87637 -4.21038  0.58064
H   2.42096 -4.51993 -1.09412
H   0.81435 -3.79515 -0.79627
Ru -1.75046  0.57242 -0.21095
Cl -0.53574 -1.45040  0.53974
Cl -1.06501  0.03451 -2.46110
C  -3.74141 -0.23862  0.27665
C  -3.12797  0.31829  1.46894
H  -2.93706 -0.33976  2.32278
C  -2.63261  1.65064  1.50532
H  -2.07498  1.99450  2.38125
C  -2.69953  2.48850  0.32644
C  -3.31134  1.95454 -0.85363
H  -3.28595  2.53154 -1.78228
C  -3.82167  0.60609 -0.87460
H  -4.15570  0.19048 -1.82827
C  -4.21176 -1.68730  0.28496
H  -3.49211 -2.24072  0.91883
C  -5.60264 -1.76945  0.96068
H  -6.36044 -1.22808  0.36729
H  -5.92388 -2.82176  1.04274
H  -5.59270 -1.33679  1.97555
C  -4.21950 -2.34836 -1.10482
H  -3.24641 -2.23219 -1.61020
H  -4.43285 -3.42561 -1.00242
H  -5.00501 -1.92343 -1.75512
C  -2.09423  3.86942  0.33416
H  -1.84120  4.19997 -0.68513
H  -2.81760  4.58810  0.76164
H  -1.17951  3.89788  0.94679

33
B Ru(OAc)(Cl)(p-cymene)
C  -0.10718  1.80082 -1.25786
C  -1.04525  0.74192 -1.44395
C  -1.81380  0.18939 -0.34459
C  -1.56960  0.73465  0.95314
C  -0.59878  1.77368  1.16896
C   0.16688  2.29468  0.07095
Ru  0.34995  0.11701  0.10007
Cl  0.73448 -1.31250  1.96474
C  -2.78790 -0.95260 -0.60654
C  -2.99701 -1.88069  0.60342
C   1.26520  3.30252  0.30126
O   1.19705 -1.48962 -1.06752
C   2.38744 -1.07031 -0.81324
O   2.49022  0.04392 -0.17553
C   3.60141 -1.86742 -1.20305
C  -4.13108 -0.37758 -1.11904
H   3.84986 -2.55335 -0.37488
H   3.39574 -2.46878 -2.10087
H   4.46151 -1.20249 -1.37108
H  -2.34323 -1.55561 -1.42239
H   0.50956  2.13597 -2.09714
H  -0.35319  2.07658  2.19016
H  -1.12758  0.27294 -2.43052
H  -2.01879  0.25674  1.82718
H  -4.82228 -1.19628 -1.38195
H  -4.61494  0.23861 -0.34089
H  -3.99368  0.25305 -2.01406
H  -3.59417 -2.75738  0.30184
H  -2.03449 -2.23367  1.00935
H  -3.55250 -1.37430  1.41304
H   2.10335  3.13958 -0.39437
H   0.87776  4.32538  0.14112
H   1.65309  3.23839  1.32956

39
C Ru(OAc)2(p-cymene)
Ru  0.36306 -0.32771 -0.07682
O   0.93553  1.55376 -0.67281
C   0.14748  2.52163 -1.11325
C   0.93958  3.79751 -1.41690
C  -0.53105 -1.26398 -1.84983
O  -1.08470  2.47863 -1.25821
C  -2.84156  0.46884  0.75533
C   1.24632 -3.10085 -1.66681
O   1.27496  0.37248  1.75080
C   2.44852  0.13173  1.27765
C   3.68994  0.56862  2.00887
O   2.51604 -0.47077  0.14307
H   1.22787  4.28164 -0.46797
H   1.86736  3.56451 -1.96267
H   0.31792  4.49382 -1.99733
H  -2.74085  1.39959  0.16822
H   1.74356 -2.56580 -2.49092
H   3.95614  1.58767  1.67957
H   3.50952  0.59242  3.09379
H   4.53051 -0.10043  1.77219
C   0.14443 -2.26530 -1.06416
C  -0.22433 -2.42560  0.31704
C  -1.50687 -0.40766 -1.24552
C  -1.83802 -0.50155  0.14563
C  -1.15284 -1.51690  0.91337
H  -1.28735 -1.54653  1.99860
H  -1.88804  0.44843 -1.80676
H  -0.22023 -1.09052 -2.88389
H   0.32300 -3.13529  0.94421
C  -4.27541 -0.08388  0.57277
H  -5.01610  0.64134  0.95126
H  -4.50368 -0.27954 -0.48868
H  -4.41241 -1.02850  1.12961
C  -2.55735  0.80701  2.23065
H  -1.52023  1.15361  2.37060
H  -3.23627  1.60894  2.56601
H  -2.72914 -0.05868  2.89623
H   0.82835 -4.04143 -2.07003
H   2.00783 -3.35658 -0.91377

19
1-phenylpyrazole
C   3.00299 -0.75368 -0.15015
C   3.15594  0.62888  0.13594
H   3.77689 -1.50657 -0.30315
H   4.07583  1.19530  0.26691
C  -0.40430  0.02630 -0.00631
C  -2.47891 -1.22294  0.13999
C  -2.53422  1.18641 -0.13183
C  -3.21479 -0.03266  0.01361
H  -2.99839 -2.18046  0.25034
H  -3.09461  2.12009 -0.24526
H  -4.30896 -0.05538  0.02269
N   1.01964  0.04176 -0.00289
N   1.71392 -1.11506 -0.23363
C  -1.07841 -1.20189  0.13504
H  -0.48783 -2.11508  0.23411
C  -1.13246  1.22277 -0.15105
H  -0.61413  2.17408 -0.30078
C   1.85774  1.11029  0.22626
H   1.47481  2.10033  0.46176

52
D (R = H)
C   2.74672  0.28439 -1.14250
C   2.85781 -0.75592 -0.20348
C   3.90509 -0.78018  0.73708
C   4.85843  0.24988  0.73396
C   4.75779  1.29810 -0.19539
C   3.70287  1.31222 -1.12455
N   1.95737 -1.87068 -0.24258
N   0.58183 -1.78352 -0.27127
C   0.14112 -3.04880 -0.42562
C   1.21724 -3.95799 -0.49479
C   2.35766 -3.17623 -0.37954
Ru -0.71377 -0.07624  0.12530
Cl -0.54493  0.37611 -2.25156
H   3.62561  2.12418 -1.85463
C  -1.97355  0.39666  1.84217
C  -2.00455  1.50926  0.93160
C  -0.79308  2.14668  0.50893
C   0.45501  1.62497  0.99484
C   0.46323  0.49156  1.86987
C  -0.74715 -0.11995  2.36362
C  -0.88739  3.32368 -0.45565
C  -1.49578  4.53757  0.28994
C  -0.71296 -1.28784  3.31803
O  -2.12406 -1.47466 -0.51807
C  -3.42588 -1.24370 -0.59196
C  -4.15617 -2.36377 -1.34180
O  -4.03808 -0.25829 -0.15373
C   0.43991  3.70186 -1.13149
H  -2.96092  1.77881  0.48031
H   1.40231  2.02525  0.63064
H   1.42765  0.04997  2.14388
H  -2.91500 -0.11937  2.04732
H  -1.59230  3.01008 -1.24853
H   0.85861  2.84154 -1.67677
H   0.26687  4.51365 -1.85804
H   1.18235  4.06952 -0.39964
H  -1.63361  5.37942 -0.40975
H  -2.47692  4.29896  0.73270
H  -0.82914  4.87822  1.10221
H   0.18480 -1.90797  3.16147
H  -0.69736 -0.93234  4.36515
H  -1.60097 -1.92791  3.19325
H  -3.98678 -2.23282 -2.42432
H  -5.23536 -2.30807 -1.13959
H  -3.76815 -3.35688 -1.06389
H  -0.93470 -3.20033 -0.48439
H   1.16673 -5.03615 -0.62742
H   3.41719 -3.41794 -0.42785
H   1.91143  0.28396 -1.85369
H   5.50190  2.10100 -0.19734
H   5.67508  0.23323  1.46258
H   3.96515 -1.59898  1.46149

58
D OAc (R = H)
Ru -0.48890 -0.09014 -0.17705
C  -1.71229  0.21517 -1.99135
C  -2.36923 -0.78590 -1.17796
C  -1.61127 -1.91018 -0.74011
C  -0.22718 -2.05913 -1.12179
C   0.41393 -1.12154 -1.98060
C  -0.35080  0.04559 -2.36580
H  -2.23320  1.14830 -2.21568
C  -3.83351 -0.59309 -0.80659
H  -2.01752 -2.61441 -0.01446
H   0.34281 -2.88375 -0.68674
C   1.82284 -1.33096 -2.47457
H   0.15559  0.85313 -2.90600
H  -3.99089  0.49703 -0.72049
C  -4.24269 -1.25338  0.52153
C  -4.70388 -1.10920 -1.98015
H  -3.58868 -0.92774  1.34577
H  -5.28118 -0.97590  0.76957
H  -4.20562 -2.35541  0.46109
H  -5.77071 -0.92037 -1.77119
H  -4.44943 -0.60865 -2.92978
H  -4.57147 -2.19660 -2.12090
H   2.42001 -1.91967 -1.76117
H   1.79905 -1.87935 -3.43508
H   2.34019 -0.37495 -2.64959
O  -1.64860  1.02729  1.17812
C  -2.46418  2.01398  0.88910
O  -2.64037  2.54067 -0.23181
C  -3.19112  2.54691  2.12943
H  -3.51464  1.72319  2.78428
H  -4.05239  3.15932  1.82567
H  -2.49657  3.17616  2.71261
O   0.20681 -0.66246  1.71320
C  -0.03609 -1.83045  2.28404
O  -0.52019 -2.84166  1.74964
C   0.34059 -1.82477  3.77116
H  -0.43743 -1.28066  4.33361
H   0.39896 -2.85560  4.14928
H   1.29263 -1.29805  3.94550
N   0.92603  1.55729  0.00127
C   0.48592  2.83427 -0.03884
H  -0.58304  3.01796 -0.16521
C   1.55689  3.74762  0.05433
H   1.50116  4.83343  0.06664
C   2.69339  2.96028  0.14616
H   3.74482  3.21160  0.26495
N   2.30380  1.64434  0.10867
C   3.22860  0.55047  0.04492
C   3.06896 -0.58842  0.84962
H   2.18512 -0.66138  1.49148
C   4.03439 -1.60578  0.78597
H   3.91094 -2.49658  1.41036
C   5.15694 -1.48211 -0.04988
H   5.90895 -2.27692 -0.08358
C   5.31103 -0.33305 -0.84291
H   6.17780 -0.22896 -1.50332
C   4.34443  0.68231 -0.80674
H   4.44218  1.56685 -1.44398

51
E (R = H)
C   1.64346  0.76048 -2.23358
C   2.54087  0.13127 -1.32182
C   2.20866 -1.08935 -0.62186
C   0.89560 -1.60763 -0.84341
C  -0.03435 -0.98174 -1.74158
C   0.32350  0.21688 -2.44074
Ru  0.67830  0.51705 -0.26717
N  -0.38750  0.04813  1.51465
C   0.14308  0.08628  2.76082
C  -0.74654 -0.46908  3.69974
C  -1.86246 -0.84660  2.96089
N  -1.62710 -0.53297  1.64972
C   3.23993 -1.74297  0.28910
C   2.63880 -2.65930  1.36871
H  -0.60213 -0.56809  4.77286
C  -2.56053 -0.68524  0.56874
C  -3.10360 -1.95954  0.32595
C  -4.06380 -2.11169 -0.68712
C  -4.46772 -1.00192 -1.44823
C  -3.91615  0.26621 -1.19279
C  -2.96100  0.43672 -0.17829
C  -0.65979  0.92370 -3.33459
O   1.54005  2.02582  0.97785
C   0.57951  2.84871  0.71109
O  -0.30528  2.42420 -0.12767
C   0.48804  4.19820  1.35611
C   4.26233 -2.51122 -0.58752
H  -0.05003  4.10884  2.31610
H   1.49462  4.58972  1.56475
H  -0.06969  4.89324  0.71190
H   3.78148 -0.92002  0.79533
H  -2.77609 -2.81650  0.92305
H  -4.49457 -3.09877 -0.87935
H  -4.24725  1.13501 -1.77014
H  -5.22027 -1.12304 -2.23314
H  -2.81908 -1.27181  3.25737
H  -2.53298  1.41954  0.03831
H   1.91612  1.71294 -2.69671
H  -1.04977 -1.37527 -1.83193
H   3.48595  0.63098 -1.08245
H   0.55406 -2.45878 -0.24793
H   5.05817 -2.93486  0.04667
H   3.77423 -3.34345 -1.12338
H   4.73863 -1.85615 -1.33588
H   3.43609 -3.00983  2.04345
H   1.88343 -2.13735  1.98009
H   2.17341 -3.55877  0.92841
H  -0.55024  2.01724 -3.26473
H  -0.47089  0.63132 -4.38377
H  -1.69624  0.65241 -3.08455
H   1.13465  0.51201  2.90169

51
TS(E-F) (R = H)
C   2.08268  1.82282 -0.63424
C   2.58059  0.56326 -0.14496
C   2.16202 -0.68917 -0.73006
C   1.18677 -0.64130 -1.78756
C   0.64278  0.60733 -2.19444
C   1.10259  1.87538 -1.66246
Ru  0.43785  0.49808  0.00303
N  -0.27301 -1.04567  1.25439
C   0.18988 -1.59796  2.39246
C  -0.73216 -2.54809  2.88425
C  -1.79545 -2.53291  1.98859
N  -1.49630 -1.61669  1.01393
C   2.78019 -1.98738 -0.23293
C   1.94991 -3.24858 -0.52652
H  -0.64128 -3.15308  3.78322
C  -2.26466 -1.14149 -0.08238
C  -3.13916 -1.99191 -0.77564
C  -3.86167 -1.47899 -1.86488
C  -3.70049 -0.14033 -2.26697
C  -2.81582  0.69688 -1.57139
C  -2.08928  0.20605 -0.46823
C   0.52147  3.18082 -2.13900
O   0.44989  1.48231  1.85082
C  -0.38507  2.50245  1.85797
O  -1.12317  2.77529  0.88417
C  -0.40447  3.31158  3.14231
C   4.20352 -2.10664 -0.84201
H  -1.35041  3.11047  3.67297
H   0.43709  3.06067  3.80250
H  -0.39044  4.38474  2.89718
H   2.89367 -1.88878  0.86438
H  -3.23992 -3.04199 -0.48592
H  -4.54768 -2.13558 -2.40802
H  -2.71814  1.75286 -1.84088
H  -4.27760  0.25015 -3.11017
H  -2.74310 -3.06664  1.98219
H  -1.63420  0.98181  0.20952
H   2.36838  2.74460 -0.11841
H  -0.18934  0.61253 -2.90517
H   3.25784  0.55340  0.71453
H   0.78398 -1.56577 -2.20643
H   4.69791 -3.01158 -0.45298
H   4.15587 -2.19117 -1.94100
H   4.83554 -1.23900 -0.59142
H   2.42196 -4.12093 -0.04707
H   0.92083 -3.16702 -0.14071
H   1.90445 -3.46307 -1.60841
H   0.46403  3.91567 -1.32257
H   1.15738  3.59659 -2.94173
H  -0.49018  3.04433 -2.54995
H   1.14445 -1.27372  2.80108

51
F (R = H)
C   1.21916  1.61344 -1.71478
C   1.12619  2.58811 -0.67839
C   1.76152  2.31564  0.59522
C   2.37757  1.07094  0.83092
C   2.42669  0.03834 -0.18976
C   1.84847  0.34338 -1.46304
Ru  0.29254  0.60631  0.04280
N  -0.16389 -0.81462  1.48438
C   0.05967 -0.97700  2.80619
C  -0.58840 -2.14313  3.26694
C  -1.22585 -2.68215  2.15196
N  -0.95706 -1.86257  1.09080
C   3.13751 -1.27500  0.11198
C   2.69760 -2.45096 -0.77722
C   0.41123  3.89725 -0.89901
H  -0.59140 -2.54183  4.27859
C  -1.35442 -1.85717 -0.27132
C  -2.10516 -2.90009 -0.83222
C  -2.46150 -2.81778 -2.18710
C  -2.06633 -1.70793 -2.95000
C  -1.30700 -0.67589 -2.36450
C  -0.92231 -0.71129 -1.00096
O  -1.36481  1.69442  0.93214
C  -2.57752  1.78100  0.60988
O  -3.12121  1.11946 -0.39808
C  -3.52683  2.66632  1.36661
C   4.66833 -1.04918  0.02204
H  -4.30936  2.04604  1.83491
H  -2.99037  3.23269  2.13778
H  -4.03421  3.35192  0.66865
H   2.89457 -1.52906  1.16263
H  -2.40874 -3.76545 -0.23480
H  -3.04881 -3.62087 -2.64088
H  -1.01845  0.17994 -2.98495
H  -2.34691 -1.64118 -4.00579
H  -1.84435 -3.56935  2.04037
H  -2.42007  0.52024 -0.80236
H   0.65935 -0.25030  3.35010
H   0.75507  1.81155 -2.68483
H   1.83264 -0.42084 -2.24373
H   2.78555  0.85016  1.82326
H   1.67318  3.04559  1.40499
H   5.20268 -1.96998  0.30789
H   4.96660 -0.78871 -1.00804
H   5.00814 -0.23978  0.68971
H   1.60348 -2.58809 -0.76648
H   3.02101 -2.31535 -1.82407
H   3.16255 -3.38280 -0.41721
H  -0.15463  4.20038 -0.00403
H   1.15176  4.69036 -1.10823
H  -0.27796  3.84505 -1.75585

43
F1 (R = H)
C   1.29896 -0.95468  0.30198
C   2.46394 -0.29479 -0.19191
C   3.71308 -0.91327 -0.30909
C   3.82754 -2.25963  0.07865
C   2.71052 -2.95642  0.57104
C   1.46825 -2.31028  0.67470
N   2.26335  1.06809 -0.56213
N   0.99332  1.55836 -0.38348
C   1.03262  2.85955 -0.77016
C   2.32579  3.20370 -1.19609
C   3.08378  2.03734 -1.05149
Ru -0.35650  0.21719  0.44095
C  -1.71116 -1.00966  1.66873
C  -1.75847  0.35751  2.12938
C  -2.19089  1.38459  1.21055
C  -2.38596  1.08156 -0.15239
C  -2.16970 -0.25697 -0.66246
C  -1.90582 -1.31092  0.29382
C  -1.43485  0.69579  3.56173
C  -2.35475 -0.53209 -2.14800
C  -3.86448 -0.76929 -2.41756
C  -1.50112 -1.69259 -2.69043
H   2.67144  4.16648 -1.56437
H  -2.05715  0.39270 -2.67922
H   4.58795 -0.37668 -0.68880
H   4.79586 -2.76116 -0.00653
H   0.61235 -2.87389  1.06122
H   2.81047 -4.00386  0.87148
H   4.13346  1.84235 -1.26011
H   0.13060  3.46624 -0.71907
H  -1.40302 -1.79579  2.36402
H  -1.74528 -2.33122 -0.06340
H  -2.58896  1.88726 -0.86530
H  -2.23942  2.42150  1.55595
H  -4.03199 -0.90321 -3.49882
H  -4.21864 -1.67934 -1.90367
H  -4.48351  0.07815 -2.07938
H  -0.43416 -1.56457 -2.44323
H  -1.83638 -2.66835 -2.29786
H  -1.59650 -1.74036 -3.78706
H  -1.03026  1.71562  3.65605
H  -2.35931  0.64372  4.16721
H  -0.71173 -0.01381  3.99257

44
G (R = H)
C   1.35765 -0.64386 -0.71031
C   2.36811  0.26596 -0.30415
C   3.65742  0.30608 -0.85693
C   3.98013 -0.61203 -1.86581
C   3.01881 -1.54625 -2.28843
C   1.73468 -1.56069 -1.71446
N   1.97044  1.14409  0.73687
N   0.67266  1.01964  1.15163
C   0.51168  1.88153  2.17739
C   1.71556  2.57882  2.41704
C   2.62471  2.08243  1.48398
Ru -0.44895 -0.46339  0.24609
Cl  0.50720 -1.89534  1.95421
C  -1.66662 -1.48551 -1.30871
C  -2.14425 -1.92944 -0.04386
C  -2.61444 -0.93313  0.90440
C  -2.52900  0.43943  0.60526
C  -1.95478  0.90546 -0.64564
C  -1.55299 -0.07935 -1.60509
C  -2.17002 -3.39052  0.32593
C  -1.86943  2.40465 -0.90924
C  -3.25891  2.94172 -1.33011
C  -0.78970  2.80041 -1.93184
H   1.90162  3.33884  3.17216
H  -1.60356  2.87616  0.05799
H   4.40109  1.03079 -0.50841
H   4.97946 -0.60110 -2.31157
H   1.01860 -2.31996 -2.04691
H   3.27243 -2.27483 -3.06652
H   3.67190  2.31340  1.30703
H  -0.44395  1.93317  2.69364
H  -1.30526 -2.22208 -2.03212
H  -1.10279  0.23084 -2.55114
H  -2.82300  1.17688  1.36050
H  -2.93741 -1.25733  1.89772
H  -3.23023  4.03839 -1.44968
H  -3.57093  2.50223 -2.29383
H  -4.03422  2.70064 -0.58315
H   0.19096  2.37225 -1.66713
H  -1.05042  2.46333 -2.95076
H  -0.69082  3.89818 -1.96983
H  -1.60995 -3.54836  1.26372
H  -3.21036 -3.73337  0.47051
H  -1.70505 -4.00853 -0.45773

50
G OAc (R = H)
C   2.20970 -0.64491  1.03288
C   2.44100  0.75446  1.31518
C   2.34061  1.70831  0.27678
C   2.07526  1.23853 -1.07060
C   1.97072 -0.15380 -1.34409
C   2.05502 -1.14710 -0.30087
Ru  0.45603  0.34280  0.16517
O  -0.86774  1.96622  0.27617
C  -0.93026  2.92631 -0.62695
O  -0.16955  3.10074 -1.59543
C   2.45330  3.18895  0.53826
C   1.97106 -2.62869 -0.64581
C   1.38567 -3.50068  0.47903
C  -1.05610 -0.49533 -0.93861
C  -1.19925 -0.54164 -2.34180
C  -2.31461 -1.14323 -2.95408
C  -3.33696 -1.71109 -2.17528
C  -3.25152 -1.66386 -0.77632
C  -2.12836 -1.05524 -0.19553
N  -1.98439 -0.93857  1.21251
N  -0.83183 -0.34038  1.64344
C  -0.91443 -0.27352  2.98810
C  -2.12801 -0.84462  3.42992
C  -2.78634 -1.25692  2.27239
C  -2.11749  3.86648 -0.38065
C   3.36409 -3.14382 -1.08117
H  -0.43902 -0.07261 -2.97511
H  -2.38888 -1.16017 -4.04714
H  -0.10858  0.18736  3.55488
H  -2.33399  3.97179  0.69354
H  -1.91692  4.84955 -0.83167
H  -3.01398  3.44018 -0.86368
H  -4.20406 -2.17989 -2.65081
H  -4.05050 -2.08777 -0.15831
H  -2.48060 -0.94314  4.45393
H  -3.75098 -1.73600  2.12615
H   1.74739 -0.47973 -2.36551
H   2.58859  1.08417  2.34811
H   2.16950 -1.34615  1.87226
H   1.87533  1.96898 -1.85553
H   1.29162 -2.70597 -1.51698
H   3.77310 -2.55088 -1.91667
H   4.08210 -3.08634 -0.24378
H   3.30519 -4.19685 -1.40667
H   1.72317  3.73411 -0.08002
H   2.28107  3.42746  1.59973
H   3.46421  3.54392  0.26469
H   2.05873 -3.54691  1.35402
H   0.40731 -3.11744  0.81215
H   1.24822 -4.53533  0.12248

27
1-C6H4R-pyrazole (R = p-NMe2)
C  -0.40691 -0.34719 -0.05798
C  -1.74375  0.12898 -0.05855
C  -1.95405  1.53408  0.03340
C  -0.86330  2.40604  0.11534
C   0.45847  1.93877  0.11722
C   0.66709  0.55010  0.02255
H  -0.17012 -1.40955 -0.11106
N  -2.81197 -0.75745 -0.16232
H  -2.96536  1.94518  0.04965
H  -1.04964  3.48208  0.19779
H   1.29425  2.63334  0.22781
N   1.99378  0.02237  0.01093
N   2.21222 -1.29774  0.29443
C   3.16258  0.68697 -0.28121
C   4.19071 -0.24017 -0.17740
C   3.54096 -1.45013  0.18047
H   5.25154 -0.06457 -0.34495
H   3.98115 -2.43059  0.36571
H   3.16801  1.73671 -0.56412
C  -4.17079 -0.26560  0.02112
C  -2.56559 -2.19104 -0.06057
H  -3.51780 -2.72811 -0.18172
H  -1.88462 -2.53446 -0.86046
H  -2.12093 -2.48428  0.91301
H  -4.87630 -1.09667 -0.12491
H  -4.34486  0.16329  1.03059
H  -4.41611  0.51255 -0.72498

60
D (R = p-NMe2)
C   3.31341 -0.94222 -0.04335
C   2.14784 -0.84985 -0.82269
C   1.92955  0.19994 -1.72694
C   2.92934  1.18175 -1.82103
C   4.10539  1.11810 -1.06368
C   4.33633  0.03865 -0.16412
N   1.20747 -1.93120 -0.72527
N  -0.14503 -1.79444 -0.50032
C  -0.65905 -3.03742 -0.60404
C   0.34818 -3.98154 -0.89141
C   1.52181 -3.24417 -0.96607
Ru -1.27717 -0.04993  0.14981
Cl -1.54949  0.42124 -2.21198
H   4.85031  1.90861 -1.17650
C  -0.90761 -0.11822  2.35550
C  -2.18036  0.46536  2.06488
C  -2.31827  1.58888  1.17854
C  -1.17086  2.16888  0.54464
C   0.11580  1.58089  0.79602
C   0.22295  0.43740  1.65239
C  -0.76352 -1.30002  3.28227
C  -1.37716  3.35785 -0.38720
C  -1.77963  4.59408  0.45479
O  -2.83922 -1.39080 -0.20926
C  -4.12084 -1.09879 -0.05271
C  -5.02458 -2.18549 -0.64717
O  -4.59975 -0.08421  0.47609
C  -0.17514  3.67393 -1.29063
H   2.79005  2.02010 -2.51139
H  -3.32524  1.91067  0.90733
H   1.00074  1.93298  0.26416
H   1.19656 -0.05717  1.74095
H  -3.09481 -0.00661  2.43337
H  -2.22763  3.08635 -1.04057
H   0.09721  2.79619 -1.89723
H  -0.43483  4.49666 -1.97813
H   0.70331  4.00052 -0.70435
H  -1.99766  5.44813 -0.20890
H  -2.67631  4.40100  1.06667
H  -0.96175  4.89373  1.13430
H   0.06769 -1.95385  2.97121
H  -0.55763 -0.96206  4.31510
H  -1.68627 -1.90177  3.30275
H  -5.05316 -2.05953 -1.74313
H  -6.04460 -2.08364 -0.24966
H  -4.63456 -3.19490 -0.43970
H  -1.73291 -3.14749 -0.46837
H   0.23021 -5.05231 -1.04037
H   2.54505 -3.51951 -1.21176
H   0.99968  0.24752 -2.30306
N   5.51506 -0.05930  0.56770
H   3.41090 -1.77842  0.65211
C   5.62751 -1.06815  1.61316
C   6.44537  1.06416  0.57895
H   6.80589  1.29045 -0.44070
H   5.99960  1.98994  0.99890
H   7.32168  0.79750  1.18731
H   6.63186 -1.01560  2.05762
H   4.88181 -0.93574  2.42585
H   5.50212 -2.08496  1.19819

66
D OAc(R = p-NMe2)
C   3.78862  0.76641 -0.04473
C   2.57329  0.57055  0.63722
C   2.31371 -0.59433  1.37045
C   3.31183 -1.58183  1.39025
C   4.53634 -1.41301  0.73401
C   4.81323 -0.21666  0.01360
N   1.62922  1.65268  0.59927
N   0.28590  1.55678  0.28093
C  -0.16361  2.83007  0.21945
C   0.86595  3.74961  0.50740
C   1.98706  2.96949  0.74382
Ru -1.06886 -0.09512 -0.15268
O  -0.65906 -0.71307  1.80367
C  -0.97727 -1.89438  2.30330
C  -0.81162 -1.92770  3.82836
C  -1.99343  0.25146 -2.13065
C  -2.76500 -0.76735 -1.45152
C  -2.08123 -1.90168 -0.92526
C  -0.65402 -2.04115 -1.08798
C   0.11085 -1.08378 -1.81352
C  -0.58886  0.09118 -2.28831
C  -4.26983 -0.58340 -1.30636
C  -4.94843 -1.07211 -2.61067
C   1.58169 -1.27979 -2.07948
O  -2.43723  0.97150  1.04180
C  -3.20961  1.96221  0.66369
C  -4.12072  2.45099  1.79627
C  -4.87368 -1.27502 -0.07161
O  -3.22116  2.52412 -0.45408
O  -1.38067 -2.89119  1.68109
H  -2.47701  1.18828 -2.41539
H  -2.59344 -2.62003 -0.28573
H  -0.15599 -2.87386 -0.58519
H  -0.00651  0.91121 -2.72285
H  -4.44221  0.50434 -1.21924
H  -4.34870 -0.97244  0.84823
H  -5.93751 -0.99965  0.02588
H  -4.82789 -2.37537 -0.15377
H  -6.03562 -0.88955 -2.56302
H  -4.55424 -0.54881 -3.49834
H  -4.79096 -2.15573 -2.75512
H   2.06043 -1.87607 -1.28737
H   1.71564 -1.81178 -3.04039
H   2.11432 -0.31873 -2.15028
H  -4.53559  1.60441  2.36490
H  -4.92933  3.07321  1.38615
H  -3.52681  3.05918  2.50041
H  -1.65612 -1.38882  4.29112
H  -0.81302 -2.96783  4.18501
H   0.11116 -1.41542  4.14494
H  -1.20358  3.00701 -0.06195
H   0.79214  4.83360  0.55042
H   3.00465  3.22402  1.03052
H   1.35211 -0.71062  1.87629
H   3.13265 -2.50889  1.94498
H   5.27957 -2.21159  0.78298
N   6.03839 -0.01428 -0.61471
H   3.91899  1.67592 -0.63397
C   6.21390  1.13543 -1.49195
C   6.98119 -1.12209 -0.71796
H   7.25044  1.15358 -1.85872
H   5.53563  1.11937 -2.37156
H   6.03947  2.08033 -0.94529
H   7.27377 -1.48863  0.28265
H   6.57773 -1.98141 -1.29328
H   7.89383 -0.77007 -1.22045

59
E (R = p-NMe2)
C  -2.11191  0.23013 -2.40217
C  -2.71293  1.11033 -1.45507
C  -1.93428  1.93017 -0.55357
C  -0.51596  1.76703 -0.61588
C   0.11331  0.87123 -1.54605
C  -0.67742  0.08252 -2.44393
Ru -1.40260 -0.24177 -0.37024
N  -0.46831 -0.54785  1.51678
C  -1.10383 -0.49073  2.71283
C  -0.17740 -0.53220  3.77118
C   1.06766 -0.62548  3.15721
N   0.87355 -0.62782  1.80383
C  -2.64106  2.89366  0.39143
C  -1.81874  3.27754  1.63367
H  -0.38723 -0.51322  4.83788
C   1.89661 -0.79181  0.80516
C   2.96136  0.12140  0.81602
C   4.04225 -0.03280 -0.10267
C   3.96197 -1.11586 -1.03066
C   2.88246 -2.00442 -1.01062
C   1.82820 -1.87071 -0.08964
C  -0.04036 -0.91383 -3.37506
O  -3.02226 -1.27103  0.57719
C  -2.54032 -2.42059  0.23371
O  -1.46785 -2.38862 -0.48229
C  -3.17533 -3.70784  0.66586
C  -3.06630  4.15333 -0.40580
H  -2.77368 -3.99989  1.65196
H  -4.26372 -3.58229  0.76397
H  -2.94286 -4.50852 -0.05111
H  -3.56316  2.38293  0.73157
H   2.94768  0.94085  1.53747
N   5.11439  0.83279 -0.09500
H   2.87341 -2.84056 -1.71736
H   4.76213 -1.27337 -1.75641
H   2.07146 -0.73343  3.56237
H   0.99428 -2.57508 -0.05654
H  -2.74111 -0.41382 -3.02305
H   1.19543  0.72292 -1.50750
H  -3.80354  1.10906 -1.35127
H   0.10964  2.26999  0.12656
H  -3.64168  4.83377  0.24313
H  -2.18267  4.70130 -0.77602
H  -3.69751  3.89852 -1.27338
H  -2.43379  3.89239  2.31019
H  -1.48067  2.39073  2.19574
H  -0.93390  3.88209  1.36660
H  -0.66167 -1.81704 -3.47991
H   0.06639 -0.45817 -4.37656
H   0.95899 -1.20763 -3.02121
H  -2.18967 -0.42258  2.73301
C   6.19959  0.66332 -1.06018
C   5.16932  1.92184  0.87497
H   6.95273  1.44523 -0.89418
H   6.69779 -0.31794 -0.94793
H   5.83987  0.75385 -2.10282
H   5.13976  1.54501  1.91526
H   6.10949  2.47437  0.74528
H   4.33447  2.63824  0.74180

59
TS(E-F)1 (R = p-NMe2)
C  -2.60722 -0.96714 -1.67326
C  -2.88617  0.37267 -1.22517
C  -1.89222  1.41402 -1.30673
C  -0.59096  1.05856 -1.82242
C  -0.30799 -0.28051 -2.19703
C  -1.31767 -1.32248 -2.15560
Ru -1.15192 -0.31368 -0.15189
N  -0.45592  0.83221  1.49229
C  -1.07213  1.57055  2.43601
C  -0.12151  2.11443  3.32831
C   1.11312  1.65238  2.88329
N   0.88357  0.88170  1.77483
C  -2.26265  2.83348 -0.89688
C  -1.06393  3.74292 -0.57578
H  -0.31243  2.74559  4.19299
C   1.75890  0.07185  0.99569
C   3.02600  0.53733  0.65145
C   3.88558 -0.28263 -0.14633
C   3.37064 -1.53826 -0.60945
C   2.09456 -1.96260 -0.25302
C   1.25000 -1.17621  0.56614
C  -0.99402 -2.74152 -2.54529
O  -2.37538 -1.07340  1.38584
C  -2.12776 -2.35448  1.53345
O  -1.25287 -2.94337  0.85281
C  -2.94541 -3.06774  2.59467
C  -3.13564  3.45275 -2.02062
H  -2.30959 -3.23614  3.48059
H  -3.82512 -2.48254  2.89699
H  -3.25343 -4.05560  2.21973
H  -2.89405  2.75049  0.00943
H   3.33722  1.53395  0.96946
N   5.15252  0.13049 -0.46921
H   1.74599 -2.95078 -0.56858
H   3.99748 -2.19235 -1.21819
H   2.11854  1.77235  3.28017
H   0.38089 -1.65981  1.04482
H  -3.35661 -1.74974 -1.52225
H   0.71693 -0.55306 -2.46571
H  -3.85160  0.59066 -0.75806
H   0.21371  1.79726 -1.82748
H  -3.46252  4.46332 -1.72564
H  -2.56324  3.54151 -2.95988
H  -4.03548  2.84954 -2.22415
H  -1.42649  4.71349 -0.20070
H  -0.40625  3.30814  0.19407
H  -0.46165  3.95234 -1.47718
H  -1.47476 -3.45718 -1.86127
H  -1.35601 -2.93605 -3.57119
H   0.09115 -2.92269 -2.53086
H  -2.15618  1.66011  2.42786
C   5.99988 -0.69197 -1.33740
C   5.66747  1.40310  0.03826
H   6.95620 -0.17688 -1.49618
H   6.21266 -1.67626 -0.88192
H   5.53114 -0.85421 -2.32518
H   5.62330  1.44148  1.14186
H   6.71822  1.51142 -0.26055
H   5.10582  2.26601 -0.36799

59
INT(E-F) (R = p-NMe2)
C  -2.58726 -1.13132 -1.40938
C  -2.95817  0.20344 -1.02998
C  -2.07293  1.31096 -1.27893
C  -0.80460  1.04381 -1.90329
C  -0.44019 -0.29539 -2.22588
C  -1.33898 -1.41235 -2.04074
Ru -1.02837 -0.28292 -0.10820
N  -0.48272  0.99798  1.48497
C  -1.10355  1.75213  2.40932
C  -0.15580  2.33155  3.28638
C   1.08373  1.87706  2.85076
N   0.85714  1.07222  1.76462
C  -2.52437  2.71839 -0.90682
C  -1.38403  3.73807 -0.74274
H  -0.35352  2.98253  4.13471
C   1.71037  0.25357  0.97704
C   2.97076  0.69051  0.59879
C   3.78638 -0.14792 -0.23334
C   3.23230 -1.39332 -0.69121
C   1.96678 -1.79424 -0.29553
C   1.14692 -0.98643  0.54577
C  -0.96152 -2.81843 -2.43168
O  -1.81319 -1.35160  1.50690
C  -1.66647 -2.67102  1.54520
O  -0.96799 -3.32996  0.75425
C  -2.45036 -3.33273  2.67371
C  -3.54367  3.20095 -1.97249
H  -1.81550 -4.08686  3.16338
H  -2.81523 -2.60367  3.41038
H  -3.31449 -3.86457  2.24006
H  -3.06383  2.63726  0.05721
H   3.31220  1.68259  0.89926
N   5.04591  0.23874 -0.58999
H   1.58546 -2.77869 -0.58226
H   3.83236 -2.05744 -1.31562
H   2.08890  2.02999  3.23686
H   0.42723 -1.52306  1.18506
H  -3.23916 -1.96564 -1.13282
H   0.56824 -0.49347 -2.60316
H  -3.89680  0.37239 -0.49415
H  -0.08387  1.85048 -2.05189
H  -3.92957  4.19634 -1.69776
H  -3.06606  3.28317 -2.96383
H  -4.40187  2.51524 -2.06247
H  -1.79160  4.69403 -0.37624
H  -0.62236  3.39638 -0.02324
H  -0.88769  3.94943 -1.70599
H  -1.14389 -3.50907 -1.59273
H  -1.56196 -3.14033 -3.30094
H   0.10026 -2.88229 -2.71562
H  -2.18842  1.83302  2.40385
C   5.84834 -0.58630 -1.50233
C   5.62249  1.48056 -0.06343
H   6.78883 -0.06478 -1.72146
H   6.09277 -1.56556 -1.05300
H   5.32015 -0.75441 -2.45709
H   5.59409  1.49487  1.04017
H   6.67252  1.54939 -0.37525
H   5.09123  2.37177 -0.44638

59
TS(E-F)2 (R = p-NMe2)
C  -2.63589 -1.08515 -1.39498
C  -2.97296  0.25535 -1.00541
C  -2.06694  1.34475 -1.26084
C  -0.81459  1.05359 -1.90574
C  -0.48452 -0.29195 -2.24016
C  -1.40262 -1.39081 -2.04512
Ru -1.04085 -0.27748 -0.11334
N  -0.46970  0.97583  1.49063
C  -1.08142  1.71774  2.43098
C  -0.12670  2.26820  3.31883
C   1.10718  1.80858  2.87285
N   0.87111  1.02859  1.77070
C  -2.48147  2.75925 -0.87350
C  -1.31578  3.75032 -0.71254
H  -0.31642  2.90378  4.18055
C   1.71772  0.22346  0.96285
C   2.98536  0.65790  0.60499
C   3.79667 -0.16165 -0.24926
C   3.23172 -1.38544 -0.74917
C   1.95911 -1.78368 -0.37384
C   1.14309 -0.99523  0.48905
C  -1.05885 -2.80379 -2.44334
O  -1.82859 -1.35340  1.49727
C  -1.66754 -2.67018  1.53931
O  -0.95200 -3.32167  0.75662
C  -2.45325 -3.34105  2.66091
C  -3.49987  3.27404 -1.92480
H  -1.79894 -4.05487  3.18470
H  -2.86920 -2.61358  3.37147
H  -3.27917 -3.92206  2.21642
H  -3.01286  2.68289  0.09536
H   3.33586  1.63606  0.93879
N   5.06246  0.22248 -0.58692
H   1.57050 -2.75514 -0.69335
H   3.82793 -2.03675 -1.39055
H   2.11424  1.94231  3.26109
H   0.41670 -1.55428  1.10462
H  -3.30169 -1.90602 -1.11112
H   0.51366 -0.50932 -2.63362
H  -3.90027  0.44159 -0.45579
H  -0.07898  1.84511 -2.06253
H  -3.85995  4.27565 -1.63791
H  -3.03033  3.35374 -2.92018
H  -4.37455  2.60905 -2.01176
H  -1.69677  4.71203 -0.33273
H  -0.55494  3.38360 -0.00457
H  -0.82474  3.95917 -1.67904
H  -1.21921 -3.48926 -1.59548
H  -1.69404 -3.12174 -3.28889
H  -0.00884 -2.88300 -2.76468
H  -2.16537  1.81008  2.42875
C   5.85990 -0.58086 -1.52249
C   5.64897  1.44085 -0.01871
H   6.80791 -0.06387 -1.71881
H   6.09003 -1.57772 -1.10540
H   5.33526 -0.71016 -2.48528
H   5.61365  1.42128  1.08464
H   6.70172  1.50769 -0.32174
H   5.12998  2.34948 -0.37690

59
F (R = p-NMe2)
C   1.88186 -0.01935 -2.24531
C   2.87825  0.76564 -1.59335
C   3.53466  0.22730 -0.41988
C   3.12723 -1.01164  0.11663
C   2.07475 -1.80112 -0.49863
C   1.47379 -1.28434 -1.69010
Ru  1.23749  0.21891 -0.13359
N   0.45973 -0.18844  1.75032
C   0.94945 -0.31892  3.00186
C  -0.10694 -0.50892  3.91834
C  -1.27188 -0.48069  3.15500
N  -0.90520 -0.28492  1.85267
C   1.70038 -3.14694  0.10963
C   0.28654 -3.63218 -0.25473
C   3.26718  2.12470 -2.11847
H  -0.03233 -0.64826  4.99418
C  -1.62919 -0.12423  0.63987
C  -3.01179 -0.32031  0.59194
C  -3.69917 -0.15302 -0.64568
C  -2.91620  0.19529 -1.78746
C  -1.53112  0.36882 -1.69218
C  -0.81613  0.23547 -0.47299
O   1.30595  2.27387  0.59051
C   0.45429  3.19819  0.51813
O  -0.74314  3.05129 -0.01654
C   0.75012  4.57399  1.04841
C   2.77064 -4.19488 -0.28753
H   0.03247  4.82077  1.84830
H   1.77452  4.62284  1.43788
H   0.60943  5.31857  0.24792
H   1.74585 -3.01751  1.20904
H  -3.55812 -0.60863  1.49192
N  -5.06427 -0.31917 -0.73133
H  -0.99040  0.64512 -2.60477
H  -3.39628  0.33459 -2.75817
H  -2.31650 -0.57479  3.44079
H  -0.84121  2.07674 -0.29901
H   2.02199 -0.26063  3.17452
H   1.38105  0.37469 -3.13389
H   0.64913 -1.82788 -2.15695
H   3.57451 -1.36768  1.05111
H   4.27768  0.83460  0.10486
H   2.55623 -5.15889  0.20247
H   2.77113 -4.36053 -1.37865
H   3.78594 -3.88270  0.00930
H  -0.47801 -2.86892 -0.03368
H   0.21028 -3.90151 -1.32276
H   0.04427 -4.53917  0.32243
H   3.45148  2.83307 -1.29556
H   4.20115  2.04166 -2.70322
H   2.49091  2.54130 -2.77868
C  -5.73712 -0.19428 -2.02326
C  -5.83204 -0.70231  0.44982
H  -6.81496 -0.35174 -1.88298
H  -5.59628  0.81275 -2.45836
H  -5.37419 -0.94327 -2.75291
H  -5.72201  0.04004  1.26317
H  -6.89715 -0.75350  0.18703
H  -5.52970 -1.69448  0.83917

51
F1 (R = p-NMe2)
C  -2.12862 -1.69480  0.51742
C  -1.96701 -1.12611  1.81135
C  -2.42345  0.21833  2.09027
C  -3.16929  0.90690  1.06888
C  -3.32339  0.34278 -0.21923
C  -2.74694 -0.93748 -0.54824
Ru -1.09575  0.22431  0.33381
N  -0.23295  1.94121 -0.48730
N   1.12981  1.88047 -0.63605
C   1.60440  3.03905 -1.17844
C   0.51523  3.88321 -1.39030
C  -0.60756  3.15678 -0.94490
C   1.74334  0.66519 -0.20989
C   0.82920 -0.31210  0.30792
C   1.45011 -1.52236  0.73251
C   2.81936 -1.74683  0.65702
C   3.69683 -0.74324  0.13333
C   3.11749  0.49013 -0.30642
C  -2.19921  0.84234  3.44443
C  -2.90774 -1.49697 -1.95569
C  -1.73523 -2.37919 -2.42237
C  -4.25413 -2.26158 -2.03863
H   0.53535  4.88603 -1.80971
H  -2.97029 -0.62472 -2.63481
H   3.75352  1.27975 -0.71044
N   5.04908 -0.95044  0.05337
H   0.82341 -2.32239  1.14155
H   3.22433 -2.69983  1.00260
H   2.66407  3.18512 -1.37455
H  -1.65815  3.44008 -0.92834
H  -1.40916 -1.66854  2.58072
H  -1.69003 -2.67189  0.29963
H  -3.78710  0.93081 -1.01748
H  -3.51192  1.92803  1.26179
H  -4.42133 -2.61744 -3.06869
H  -4.24933 -3.14143 -1.37225
H  -5.10730 -1.62339 -1.75507
H  -0.76852 -1.86067 -2.30897
H  -1.68854 -3.33025 -1.86354
H  -1.86577 -2.63912 -3.48540
H  -2.15831  1.94098  3.38157
H  -3.03326  0.57406  4.11961
H  -1.26578  0.48209  3.90421
C   5.63118 -2.21763  0.50782
C   5.93259  0.08741 -0.48377
H   6.71840 -2.18547  0.36096
H   5.43361 -2.38879  1.58126
H   5.23125 -3.07247 -0.06653
H   5.88202  1.01256  0.11928
H   6.96828 -0.27511 -0.46156
H   5.67888  0.33091 -1.53182

52
G (R = p-NMe2)
C   0.89374 -0.50953 -0.16548
C   1.67179  0.55711  0.34198
C   3.05429  0.70304  0.15795
C   3.75969 -0.27238 -0.59005
C   3.01400 -1.37614 -1.08806
C   1.63061 -1.47783 -0.87675
N   0.92924  1.49895  1.10209
N  -0.41609  1.26240  1.18467
C  -0.92647  2.21652  1.99115
C   0.09856  3.08612  2.42160
C   1.26780  2.59830  1.83895
Ru -1.11281 -0.45899  0.27066
Cl -0.51018 -1.52124  2.37091
C  -1.75857 -1.81741 -1.36167
C  -2.50614 -2.16914 -0.20271
C  -3.31165 -1.14228  0.43754
C  -3.29441  0.18325 -0.03648
C  -2.46014  0.57101 -1.16109
C  -1.71824 -0.45493 -1.83145
C  -2.47663 -3.56471  0.36663
C  -2.46300  2.02578 -1.61802
C  -3.74204  2.31301 -2.44123
C  -1.20092  2.44270 -2.39365
H   0.00309  3.95163  3.07300
H  -2.50859  2.64117 -0.69725
H   3.57734  1.55588  0.59562
N   5.13441 -0.14378 -0.83708
H   1.12097 -2.36759 -1.26293
H   3.51720 -2.17489 -1.63821
H   2.29788  2.93876  1.90260
H  -1.98714  2.20924  2.23068
H  -1.14093 -2.57663 -1.85029
H  -1.06711 -0.19968 -2.67080
H  -3.85195  0.95772  0.50209
H  -3.84979 -1.38749  1.35752
H  -3.79623  3.38119 -2.71333
H  -3.74490  1.72332 -3.37485
H  -4.65628  2.05771 -1.87894
H  -0.28411  2.18993 -1.83639
H  -1.15044  1.95310 -3.38240
H  -1.21060  3.53114 -2.57184
H  -2.17945 -3.52872  1.42889
H  -3.47458 -4.03317  0.29147
H  -1.75311 -4.19857 -0.16925
C   5.86329 -1.30415 -1.33622
C   5.89079  0.83035 -0.06162
H   6.91613 -1.02408 -1.49260
H   5.83172 -2.17543 -0.64666
H   5.46141 -1.62829 -2.31227
H   5.51447  1.85342 -0.24378
H   5.85818  0.64380  1.03440
H   6.94261  0.80819 -0.38453

58
G OAc (R = p-NMe2)
C   1.44564 -0.06872  3.28532
N   1.01260 -0.00328  1.99097
N  -0.35316 -0.07411  1.93689
C  -0.78135 -0.19581  3.21033
C   0.31799 -0.19165  4.09625
C   1.67570  0.07145  0.73585
C   0.80564  0.02602 -0.37904
C   1.45987  0.02590 -1.62787
C   2.85520  0.10997 -1.75391
C   3.69693  0.20120 -0.61176
C   3.07333  0.15799  0.66095
Ru -1.19711 -0.14052  0.03908
O  -0.71964 -2.16902  0.29770
C  -0.67783 -3.04095 -0.69039
C  -0.11107 -4.39346 -0.23712
C  -2.64051  1.45348  0.45597
C  -3.46174  0.26459  0.41014
C  -3.35270 -0.62325 -0.68520
C  -2.46739 -0.26814 -1.77934
C  -1.75985  0.96675 -1.76617
C  -1.83822  1.88174 -0.65331
C  -4.09034 -1.93782 -0.72453
C  -1.08550  3.20549 -0.69690
C  -1.91455  4.25510 -1.47543
O  -1.01933 -2.85855 -1.87268
C  -0.67872  3.73902  0.68806
H   0.86986 -0.08078 -2.54446
H   3.28988  0.09125 -2.75619
H  -1.84587 -0.28897  3.41348
H  -0.37470 -4.61215  0.80916
H  -0.47208 -5.19325 -0.90064
H   0.99025 -4.35745 -0.30523
N   5.08726  0.33759 -0.73383
H   3.67061  0.18333  1.57492
H   0.29651 -0.26807  5.18087
H   2.50421 -0.03194  3.52889
H  -1.07560  1.19599 -2.59014
H  -4.08254 -0.00233  1.27089
H  -2.64623  2.05570  1.36996
H  -2.28029 -0.99949 -2.56674
H  -0.15560  3.01342 -1.26706
H  -2.17412  3.89808 -2.48645
H  -2.85720  4.48080 -0.94564
H  -1.34988  5.19776 -1.58076
H  -3.44489 -2.71547 -1.16191
H  -4.40871 -2.25406  0.28146
H  -4.99162 -1.84659 -1.35878
H  -1.55810  4.04060  1.28527
H  -0.11488  2.98131  1.25632
H  -0.04177  4.63270  0.57699
C   5.91401  0.13559  0.44804
C   5.70275  0.07759 -2.03007
H   5.54315 -0.96023 -2.39450
H   5.31027  0.77014 -2.79532
H   6.78628  0.25461 -1.95273
H   6.96955  0.29329  0.17961
H   5.66247  0.87208  1.23289
H   5.81505 -0.88085  0.88886

60 
Dpara  Dortho TS (R = p-NMe2)
C   3.92809 -0.61137  0.06071
C   2.53913 -0.37778  0.10457
C   2.02565  0.91382 -0.07011
C   2.93103  1.96839 -0.25949
C   4.31344  1.77068 -0.26166
C   4.84382  0.46159 -0.09647
N   1.67063 -1.50725  0.32323
N   0.32105 -1.55365  0.01783
C  -0.04402 -2.84105  0.19245
C   1.03697 -3.63325  0.62621
C   2.10530 -2.75523  0.70388
Ru -1.44750 -0.12046  0.06947
Cl -0.76286  0.77511 -2.05711
C  -3.26477  0.95427  0.59615
C  -2.19868  1.91298  0.65409
C  -1.04912  1.59919  1.45610
C  -0.97778  0.34885  2.14931
C  -2.07855 -0.58424  2.17990
C  -3.20346 -0.26423  1.36039
C  -2.32548  3.19939 -0.15404
C  -3.39478  4.10269  0.50950
C  -2.00921 -1.85946  2.98283
O  -2.17827 -1.64077 -1.14662
C  -3.42644 -1.71832 -1.58159
C  -3.57884 -2.79054 -2.66548
C  -1.00545  3.96087 -0.35456
O  -4.39071 -1.02571 -1.22087
H  -4.09108  1.08127 -0.10569
H  -0.18383  2.26447  1.46471
H  -0.04221  0.07996  2.65305
H  -3.99914 -0.99863  1.21128
H  -2.69245  2.89579 -1.15241
H  -0.26063  3.32300 -0.85702
H  -1.18152  4.84224 -0.99417
H  -0.59351  4.32995  0.60260
H  -3.54952  5.01111 -0.09708
H  -4.36502  3.58781  0.60606
H  -3.07518  4.41967  1.51825
H  -0.98662 -2.27041  2.99985
H  -2.31393 -1.67079  4.02903
H  -2.68422 -2.62664  2.57083
H  -3.23503 -2.36736 -3.62492
H  -4.63550 -3.07922 -2.76205
H  -2.95567 -3.67346 -2.45351
H  -1.07677 -3.10546 -0.02397
H   1.03844 -4.69619  0.85599
H   3.13374 -2.92091  1.00824
H   0.95166  1.07526 -0.14220
H   2.53750  2.97653 -0.42531
H   4.97605  2.62389 -0.41902
N   6.21916  0.23218 -0.09573
H   4.31030 -1.62987  0.09633
C   6.71746 -1.13623 -0.13719
C   7.11655  1.30196 -0.51937
H   6.93715  1.63020 -1.56446
H   7.01804  2.18416  0.13812
H   8.15524  0.94858 -0.44222
H   7.81593 -1.12046 -0.08327
H   6.35383 -1.71404  0.73246
H   6.42352 -1.68202 -1.05921

23
1-C6H4R-pyrazole (R = p-OMe)
C  -0.00687  1.90177 -0.09693
C  -0.27390  0.52391 -0.02862
C   0.77133 -0.41872  0.02475
C   2.10172  0.03371  0.01425
C   2.38604  1.41661 -0.03736
C   1.33135  2.33097 -0.09288
N  -1.61644  0.04457 -0.01063
N  -1.87513 -1.27346 -0.27297
C  -3.20785 -1.38210 -0.16375
C  -3.82109 -0.14593  0.17014
C  -2.76598  0.75054  0.26376
O   3.19363 -0.79368  0.05963
C   2.95073 -2.20236  0.10317
H   0.50616 -1.47536  0.06623
H   3.43008  1.74101 -0.03954
H   1.54945  3.40238 -0.14620
H  -0.81724  2.62996 -0.17816
H  -4.87670  0.06521  0.32898
H  -3.67779 -2.35135 -0.33372
H  -2.74253  1.80518  0.52658
H   3.94292 -2.67585  0.12344
H   2.38812 -2.49150  1.01104
H   2.39658 -2.54835 -0.78965

56
D (R = p-OMe)
C   3.60994 -0.64184  0.08414
C   2.44155 -0.61816 -0.70695
C   2.16116  0.43488 -1.58745
C   3.08491  1.49422 -1.66262
C   4.25573  1.49688 -0.89768
C   4.52595  0.42317 -0.02072
N   1.58588 -1.76806 -0.64793
N   0.21932 -1.73861 -0.47046
C  -0.19041 -3.01787 -0.59286
C   0.89734 -3.87917 -0.84562
C   2.01101 -3.05229 -0.87884
Ru -1.07793 -0.09606  0.13955
Cl -1.27083  0.39043 -2.22749
H   4.98120  2.31280 -0.96188
C  -0.78778 -0.16940  2.35788
C  -2.09696  0.29916  2.02697
C  -2.30512  1.42070  1.15107
C  -1.19455  2.11642  0.57210
C   0.13088  1.64490  0.86575
C   0.31239  0.50180  1.70850
C  -0.56815 -1.34859  3.27299
C  -1.47387  3.29996 -0.34748
C  -2.01967  4.47694  0.49891
O  -2.50728 -1.54968 -0.31736
C  -3.81455 -1.37715 -0.19724
C  -4.59788 -2.52224 -0.84963
O  -4.39891 -0.42466  0.34074
C  -0.27232  3.74370 -1.19657
H   2.88776  2.32626 -2.34584
H  -3.32692  1.65317  0.84636
H   0.99857  2.08953  0.37620
H   1.32407  0.09954  1.83157
H  -2.97681 -0.26065  2.35431
H  -2.27053  2.96561 -1.03847
H   0.10231  2.90831 -1.80852
H  -0.58032  4.55406 -1.87866
H   0.54914  4.13679 -0.56996
H  -2.28992  5.32078 -0.15850
H  -2.91725  4.19062  1.07162
H  -1.25880  4.83592  1.21480
H   0.32272 -1.92598  2.97593
H  -0.41726 -1.00922  4.31474
H  -1.43720 -2.02569  3.26213
H  -4.59899 -2.37136 -1.94276
H  -5.63604 -2.51942 -0.48776
H  -4.12858 -3.49909 -0.65070
H  -1.25652 -3.21244 -0.49644
H   0.86893 -4.95526 -0.99997
H   3.05989 -3.24695 -1.09147
H   1.23724  0.42358 -2.17659
O   5.69595  0.51088  0.68607
H   3.77938 -1.48063  0.76308
C   6.01120 -0.55766  1.58141
H   6.97993 -0.29633  2.03029
H   5.25335 -0.65702  2.38220
H   6.10459 -1.52305  1.04822

62
D OAc(R = p-OMe)
C   3.93998  0.88570 -0.37011
C   2.76132  0.73823  0.37840
C   2.57508 -0.35675  1.23947
C   3.59743 -1.31079  1.32612
C   4.79448 -1.18439  0.59895
C   4.96724 -0.07333 -0.25071
N   1.78607  1.78556  0.28124
N   0.42947  1.62105  0.06021
C  -0.06344  2.86874 -0.10214
C   0.95155  3.84008  0.02439
C   2.10996  3.11948  0.26679
Ru -0.88882 -0.10256 -0.15445
O  -0.35770 -0.54052  1.82207
C  -0.60338 -1.68718  2.43229
C  -0.36797 -1.58675  3.94508
C  -1.93130  0.04752 -2.09789
C  -2.62777 -0.93439 -1.29437
C  -1.87579 -1.99876 -0.71757
C  -0.45523 -2.10612 -0.94921
C   0.23385 -1.18908 -1.79315
C  -0.53278 -0.08139 -2.32283
C  -4.12797 -0.78565 -1.07839
C  -4.85904 -1.40202 -2.29751
C   1.69390 -1.36178 -2.12710
O  -2.22302  1.02573  1.02037
C  -3.04822  1.95669  0.60314
C  -3.91095  2.51802  1.73971
C  -4.63837 -1.39018  0.24129
O  -3.13989  2.41658 -0.55669
O  -0.99311 -2.74667  1.91401
H  -2.46312  0.94151 -2.43037
H  -2.32674 -2.67860  0.00487
H   0.09877 -2.87821 -0.40970
H  -0.00532  0.71668 -2.85688
H  -4.33375  0.29976 -1.07082
H  -4.07479 -0.99636  1.10183
H  -5.70418 -1.14008  0.37724
H  -4.55884 -2.49165  0.24637
H  -5.94768 -1.24909 -2.20273
H  -4.53238 -0.94286 -3.24597
H  -4.67195 -2.48862 -2.36176
H   2.23831 -1.86497 -1.31296
H   1.79321 -1.97944 -3.03957
H   2.18480 -0.39595 -2.32292
H  -4.25770  1.71532  2.40864
H  -4.76615  3.07057  1.32438
H  -3.30229  3.21074  2.34646
H  -1.21958 -1.05541  4.40360
H  -0.29798 -2.59279  4.38336
H   0.53832 -1.00402  4.17572
H  -1.12363  2.98813 -0.33494
H   0.84531  4.92029 -0.03966
H   3.13417  3.43031  0.45905
H   1.63958 -0.44318  1.79913
H   3.46800 -2.17130  1.99054
H   5.57455 -1.94234  0.70071
O   6.07969  0.16697 -1.01495
H   4.07688  1.72270 -1.05997
C   7.14490 -0.78468 -0.94284
H   7.92522 -0.41106 -1.62111
H   7.55638 -0.85976  0.08151
H   6.81925 -1.78788 -1.27755

55
E (R = p-OMe)
C  -1.89449  0.42267 -2.39596
C  -2.63157  1.07256 -1.36300
C  -1.99298  1.84283 -0.31928
C  -0.56439  1.86973 -0.33720
C   0.20213  1.20605 -1.35455
C  -0.45258  0.46383 -2.39096
Ru -1.18668 -0.25127 -0.42074
N  -0.27786 -0.71294  1.44680
C  -0.95138 -0.89190  2.60911
C  -0.05968 -0.97104  3.69520
C   1.20586 -0.83727  3.13420
N   1.05463 -0.67797  1.78386
C  -2.84545  2.56439  0.71667
C  -2.11715  2.85973  2.03915
H  -0.30330 -1.12035  4.74429
C   2.12039 -0.59337  0.82314
C   3.08242  0.40792  1.00020
C   4.18721  0.47149  0.11839
C   4.29109 -0.46316 -0.93550
C   3.30501 -1.45385 -1.08614
C   2.21093 -1.54163 -0.21358
C   0.33527 -0.29564 -3.42435
O  -2.68410 -1.60295  0.28837
C  -2.04470 -2.62065 -0.18773
O  -0.96233 -2.34979 -0.83615
C  -2.51943 -4.02618  0.02524
C  -3.40187  3.86607  0.08440
H  -2.11959 -4.40576  0.98185
H  -3.61774 -4.05334  0.07993
H  -2.15769 -4.67878 -0.78248
H  -3.70551  1.90164  0.93546
H   3.00355  1.13981  1.80884
O   5.07517  1.46835  0.37454
H   3.40893 -2.18840 -1.89098
H   5.13737 -0.43500 -1.62524
H   2.20189 -0.88181  3.56961
H   1.45385 -2.32213 -0.31954
H  -2.41654 -0.19614 -3.13119
H   1.29297  1.19562 -1.29035
H  -3.71516  0.91961 -1.31186
H  -0.03140  2.33597  0.49600
H  -4.07831  4.36992  0.79408
H  -2.58380  4.56491 -0.16138
H  -3.96898  3.66597 -0.83995
H  -2.82618  3.28867  2.76522
H  -1.68563  1.94809  2.48570
H  -1.30925  3.60043  1.90432
H  -0.16065 -1.24254 -3.68924
H   0.41257  0.31457 -4.34284
H   1.35337 -0.51396 -3.06928
H  -2.03778 -0.95132  2.58858
C   6.23400  1.57338 -0.47053
H   6.80727  2.42368 -0.07774
H   6.85081  0.65820 -0.42011
H   5.94969  1.77432 -1.51949

55
TS(E-F) (R = p-OMe)
C  -2.48419 -1.04873 -1.56884
C  -2.78715  0.26916 -1.07339
C  -1.85355  1.36001 -1.22004
C  -0.58460  1.07721 -1.84349
C  -0.27228 -0.24556 -2.25424
C  -1.22371 -1.33694 -2.15948
Ru -0.94761 -0.35000 -0.15117
N  -0.31409  0.81265  1.50039
C  -0.96959  1.45596  2.48586
C  -0.04927  2.05006  3.37787
C   1.20981  1.71916  2.88883
N   1.02301  0.97149  1.75602
C  -2.25419  2.75256 -0.75379
C  -1.07658  3.70851 -0.49675
H  -0.27407  2.62932  4.27027
C   1.95251  0.28750  0.92519
C   3.19413  0.84901  0.63580
C   4.08812  0.14018 -0.20589
C   3.69965 -1.10063 -0.76947
C   2.43915 -1.62951 -0.46866
C   1.54166 -0.95594  0.38495
C  -0.86537 -2.72967 -2.60882
O  -1.98391 -1.30875  1.40279
C  -1.59072 -2.55975  1.51116
O  -0.68059 -3.03894  0.79457
C  -2.29629 -3.37511  2.57951
C  -3.23116  3.35015 -1.80187
H  -1.60751 -3.51799  3.42944
H  -3.20865 -2.88041  2.94042
H  -2.53462 -4.37302  2.18078
H  -2.81642  2.62444  0.19183
H   3.49524  1.82622  1.02207
O   5.27686  0.75015 -0.41590
H   2.15626 -2.61246 -0.85762
H   4.38407 -1.65935 -1.41116
H   2.20991  1.92026  3.26617
H   0.69630 -1.54600  0.80499
H  -3.18315 -1.86713 -1.37156
H   0.74011 -0.46516 -2.60624
H  -3.72245  0.43446 -0.52980
H   0.18099  1.85370 -1.90461
H  -3.58106  4.33864 -1.46229
H  -2.73038  3.48327 -2.77601
H  -4.11537  2.71018 -1.95555
H  -1.45390  4.65351 -0.07428
H  -0.34740  3.28847  0.21474
H  -0.54910  3.96394 -1.43231
H  -1.27705 -3.48575 -1.92364
H  -1.27397 -2.90948 -3.61979
H   0.22533 -2.86675 -2.65819
H  -2.05712  1.44573  2.50719
C   6.24281  0.10117 -1.26636
H   7.11154  0.77209 -1.28375
H   6.54003 -0.87877 -0.85368
H   5.85058 -0.02359 -2.29118

55
F (R = p-OMe)
C   1.60985  0.12067 -2.27527
C   2.53676  1.00309 -1.64738
C   3.27749  0.53077 -0.49467
C   3.01923 -0.74544  0.04419
C   2.03401 -1.63617 -0.54429
C   1.34961 -1.18079 -1.71548
Ru  1.00291  0.28792 -0.14299
N   0.31986 -0.22199  1.75082
C   0.85323 -0.33645  2.98587
C  -0.15531 -0.65099  3.92231
C  -1.33785 -0.71735  3.18971
N  -1.02607 -0.45329  1.88489
C   1.82094 -3.01641  0.06460
C   0.46273 -3.65483 -0.27369
C   2.77376  2.39501 -2.17692
H  -0.03835 -0.80925  4.99174
C  -1.79408 -0.33580  0.69722
C  -3.15516 -0.64040  0.67438
C  -3.86126 -0.50301 -0.54273
C  -3.17811 -0.06624 -1.69775
C  -1.80124  0.22083 -1.63121
C  -1.04916  0.10809 -0.43760
O   0.89455  2.32149  0.62081
C  -0.02585  3.17795  0.56184
O  -1.20534  2.95054  0.01253
C   0.15486  4.55901  1.12678
C   2.99197 -3.93842 -0.36081
H  -0.57344  4.71960  1.93914
H   1.17465  4.68608  1.51048
H  -0.05903  5.31023  0.34916
H   1.87530 -2.88647  1.16353
H  -3.70053 -0.98651  1.55671
O  -5.18332 -0.81390 -0.48121
H  -1.30809  0.56367 -2.54786
H  -3.70473  0.05412 -2.64714
H  -2.36052 -0.92246  3.49663
H  -1.23037  1.98309 -0.28922
H   1.91932 -0.17904  3.13495
H   1.04805  0.46169 -3.14926
H   0.57332 -1.80558 -2.16325
H   3.53125 -1.05763  0.96084
H   3.96779  1.21038  0.01330
H   2.89516 -4.92143  0.12859
H   2.98721 -4.09992 -1.45251
H   3.97297 -3.51758 -0.08350
H  -0.37922 -2.98669 -0.02738
H   0.39280 -3.92347 -1.34229
H   0.33785 -4.58759  0.29953
H   2.89443  3.11989 -1.35647
H   3.70408  2.40950 -2.77309
H   1.95063  2.72805 -2.82769
C  -5.95692 -0.70956 -1.68773
H  -6.97600 -1.01039 -1.41012
H  -5.97023  0.32820 -2.06755
H  -5.57283 -1.38825 -2.47077

47
F1 (R = p-OMe)
C  -1.87483 -1.69075  0.59128
C  -1.68015 -1.08429  1.86181
C  -2.12918  0.26892  2.10990
C  -2.91500  0.92387  1.09300
C  -3.10014  0.32322 -0.17170
C  -2.51786 -0.96241 -0.47936
Ru -0.86128  0.23336  0.32355
N  -0.01905  1.93139 -0.54183
N   1.34077  1.87060 -0.72028
C   1.80082  3.01830 -1.29300
C   0.70422  3.85804 -1.49628
C  -0.40610  3.14043 -1.01408
C   1.97006  0.66677 -0.28847
C   1.07753 -0.30763  0.26994
C   1.69901 -1.50751  0.70416
C   3.07561 -1.73594  0.60112
C   3.90540 -0.73522  0.04022
C   3.34129  0.48649 -0.41201
C  -1.85761  0.93998  3.43182
C  -2.69952 -1.55458 -1.87037
C  -1.54346 -2.46266 -2.32809
C  -4.05651 -2.30476 -1.91582
H   0.71444  4.85311 -1.93415
H  -2.76127 -0.69888 -2.57028
H   4.01215  1.23700 -0.83877
O   5.24415 -0.83067 -0.11481
H   1.08062 -2.29854  1.14215
H   3.49986 -2.67916  0.95220
H   2.85630  3.16054 -1.51432
H  -1.45647  3.42309 -0.97959
H  -1.09588 -1.59945  2.63016
H  -1.43510 -2.67014  0.38725
H  -3.58855  0.88450 -0.97445
H  -3.25808  1.94817  1.26743
H  -4.23937 -2.68377 -2.93477
H  -4.05320 -3.16770 -1.22790
H  -4.89919 -1.64988 -1.63910
H  -0.56811 -1.95582 -2.23815
H  -1.50414 -3.40196 -1.74928
H  -1.68886 -2.74388 -3.38355
H  -1.80628  2.03489  3.32670
H  -2.67623  0.70717  4.13848
H  -0.91645  0.58460  3.87914
C   5.90611 -2.03617  0.31883
H   6.96929 -1.87983  0.09483
H   5.77359 -2.19157  1.40369
H   5.53393 -2.91376 -0.23793

48
G (R = p-OMe)
C   1.13840 -0.43891 -0.14938
C   1.85942  0.66538  0.37560
C   3.23029  0.87611  0.19236
C   3.95942 -0.07172 -0.55032
C   3.29937 -1.19833 -1.07939
C   1.91561 -1.36497 -0.86961
N   1.06740  1.56343  1.13588
N  -0.26557  1.26203  1.20698
C  -0.82496  2.18373  2.01792
C   0.15576  3.09688  2.46315
C   1.35023  2.67038  1.88500
Ru -0.87402 -0.47834  0.26607
Cl -0.24688 -1.53902  2.35748
C  -1.44408 -1.84163 -1.39083
C  -2.18547 -2.24226 -0.24392
C  -3.04097 -1.26030  0.40186
C  -3.07878  0.07075 -0.05475
C  -2.25327  0.51036 -1.16679
C  -1.46043 -0.47263 -1.84269
C  -2.09922 -3.64249  0.30760
C  -2.31752  1.96927 -1.60550
C  -3.60225  2.20944 -2.43495
C  -1.06982  2.45155 -2.36631
H   0.01540  3.95030  3.12228
H  -2.39703  2.57025 -0.67756
H   3.75840  1.73889  0.60864
O   5.30210  0.19839 -0.69290
H   1.44412 -2.26828 -1.27166
H   3.84934 -1.95472 -1.64533
H   2.36361  3.05635  1.95825
H  -1.88545  2.12446  2.25095
H  -0.78980 -2.56635 -1.88413
H  -0.81421 -0.17762 -2.67281
H  -3.67550  0.81207  0.48836
H  -3.57587 -1.54132  1.31347
H  -3.70197  3.27748 -2.69417
H  -3.57206  1.63212 -3.37576
H  -4.50824  1.90673 -1.88296
H  -0.14659  2.23418 -1.80473
H  -0.99003  1.97653 -3.36021
H  -1.12709  3.54043 -2.53200
H  -1.81370 -3.60738  1.37311
H  -3.07464 -4.15359  0.21685
H  -1.34344 -4.23657 -0.22929
C   6.08322 -0.75341 -1.41325
H   7.11225 -0.36483 -1.40693
H   6.06671 -1.74897 -0.92898
H   5.74064 -0.85856 -2.46120

54
G OAc (R = p-OMe)
C   1.55596 -0.07339  3.34844
N   1.15968 -0.01094  2.04206
N  -0.20384 -0.08256  1.94742
C  -0.66837 -0.20058  3.20801
C   0.40529 -0.19392  4.12572
C   1.85986  0.05790  0.80881
C   1.02395  0.01232 -0.33804
C   1.70472  0.01535 -1.57000
C   3.10909  0.09901 -1.66298
C   3.88711  0.17220 -0.49119
C   3.25551  0.14586  0.76729
Ru -0.99134 -0.14361  0.02545
O  -0.52856 -2.17353  0.28927
C  -0.44708 -3.03505 -0.70635
C   0.09409 -4.39454 -0.24417
C  -2.44698  1.44900  0.41031
C  -3.26388  0.25879  0.33360
C  -3.12277 -0.62121 -0.76484
C  -2.20800 -0.25748 -1.83097
C  -1.50142  0.97733 -1.78764
C  -1.61343  1.88531 -0.67207
C  -3.85650 -1.93668 -0.83347
C  -0.86313  3.21110 -0.68630
C  -1.67478  4.26403 -1.47869
O  -0.73657 -2.83639 -1.89959
C  -0.49388  3.73572  0.71251
H   1.13498 -0.08255 -2.49994
H   3.58088  0.09409 -2.64903
H  -1.73822 -0.29386  3.38084
H  -0.21593 -4.62376  0.78698
H  -0.24067 -5.18515 -0.93193
H   1.19745 -4.36271 -0.26345
O   5.26092  0.26166 -0.45739
H   3.87526  0.18483  1.66797
H   0.35208 -0.26821  5.20937
H   2.60760 -0.03633  3.62068
H  -0.79423  1.21315 -2.59011
H  -3.90788 -0.01520  1.17477
H  -2.48005  2.04524  1.32765
H  -1.99916 -0.98195 -2.61924
H   0.08157  3.02581 -1.23399
H  -1.90708  3.91363 -2.49860
H  -2.63134  4.48353 -0.97183
H  -1.11009  5.20878 -1.56258
H  -3.19919 -2.70990 -1.26085
H  -4.19951 -2.26187  0.16144
H  -4.74160 -1.84134 -1.48943
H  -1.38922  4.03095  1.28871
H   0.05707  2.97574  1.29035
H   0.14328  4.63173  0.62437
C   5.94212  0.26460 -1.71105
H   7.01327  0.33664 -1.47144
H   5.75793 -0.66658 -2.28098
H   5.64980  1.13080 -2.33604

22
1-C6H4R-pyrazole (R = p-Me)
C  -3.16549 -1.10436 -0.16540
N  -1.83294 -1.21074 -0.27736
N  -1.36629  0.04737 -0.00715
C  -2.38731  0.92712  0.27445
C  -3.57255  0.21193  0.17805
C   0.03494  0.30560 -0.02559
C   0.93062 -0.77399  0.06113
C   2.32028 -0.55258  0.05161
C   2.79628  0.77076 -0.03622
C   1.89893  1.84614 -0.12655
C   0.51579  1.62542 -0.13039
H   0.51904 -1.78437  0.13138
C   3.27546 -1.72493  0.13851
H   3.87581  0.95740 -0.03920
H   2.27894  2.86977 -0.20778
H  -0.17456  2.46642 -0.23763
H  -4.58052  0.58803  0.34143
H  -3.78523 -1.98432 -0.34098
H  -2.19415  1.96232  0.54525
H   4.32427 -1.38823  0.16939
H   3.08708 -2.33166  1.04180
H   3.16219 -2.39852 -0.72971

55
D (R = p-Me)
C   3.74059 -0.83228  0.39136
C   2.62542 -0.79234 -0.46687
C   2.45491  0.24804 -1.39445
C   3.42874  1.25825 -1.44091
C   4.54789  1.22281 -0.59413
C   4.72410  0.17385  0.33239
N   1.70987 -1.89546 -0.43097
N   0.33749 -1.79188 -0.35202
C  -0.12895 -3.05268 -0.46249
C   0.92749 -3.97530 -0.60979
C   2.08242 -3.20653 -0.58999
Ru -0.90608 -0.06950  0.13208
Cl -0.91455  0.37650 -2.25097
H   5.29879  2.01906 -0.65174
C  -0.77130 -0.10881  2.36675
C  -2.02772  0.42054  1.93770
C  -2.11521  1.53188  1.02914
C  -0.93207  2.15496  0.51495
C   0.34318  1.62062  0.90751
C   0.40510  0.48838  1.78179
C  -0.67748 -1.27575  3.31834
C  -1.08508  3.33124 -0.44301
C  -1.62558  4.55244  0.34192
O  -2.37694 -1.45462 -0.39698
C  -3.67789 -1.20958 -0.37135
C  -4.47618 -2.32422 -1.05736
O  -4.24426 -0.21589  0.10812
C   0.19312  3.69560 -1.21439
H   3.31309  2.07842 -2.15676
H  -3.09991  1.81113  0.65054
H   1.26468  2.00893  0.47117
H   1.38263  0.03608  1.98227
H  -2.95671 -0.08457  2.21432
H  -1.84868  3.02310 -1.18186
H   0.56429  2.83037 -1.78555
H  -0.02492  4.50692 -1.92927
H   0.98976  4.05858 -0.53938
H  -1.80568  5.39454 -0.34781
H  -2.57408  4.32452  0.85571
H  -0.89804  4.88767  1.10258
H   0.19282 -1.91198  3.08822
H  -0.56746 -0.91931  4.35949
H  -1.58388 -1.90022  3.27064
H  -4.39219 -2.19717 -2.15029
H  -5.53533 -2.25729 -0.77026
H  -4.07694 -3.32051 -0.80829
H  -1.20777 -3.19097 -0.43554
H   0.85400 -5.05349 -0.73094
H   3.13200 -3.46115 -0.71954
H   1.56846  0.26377 -2.03977
C   5.94524  0.11791  1.22576
H   3.83680 -1.65419  1.10993
H   5.77199 -0.51258  2.11301
H   6.81296 -0.30403  0.68609
H   6.23761  1.12306  1.57236

61
D OAc(R = p-Me)
C   4.16634  0.70334 -0.48780
C   3.00645  0.57690  0.30357
C   2.80775 -0.54692  1.11771
C   3.78588 -1.55421  1.11492
C   4.94741 -1.43125  0.33777
C   5.15805 -0.29438 -0.47084
N   2.07315  1.66595  0.29310
N   0.70553  1.56838  0.10187
C   0.26041  2.84184  0.02126
C   1.31776  3.76339  0.17056
C   2.45138  2.98460  0.34074
Ru -0.68346 -0.09048 -0.16454
O  -0.11527 -0.65791  1.76805
C  -0.37190 -1.83279  2.31723
C  -0.09883 -1.82538  3.82703
C  -1.78960  0.20276 -2.05489
C  -2.48880 -0.80174 -1.28181
C  -1.75174 -1.91993 -0.79520
C  -0.34506 -2.05865 -1.08754
C   0.34223 -1.11606 -1.90394
C  -0.40561  0.04385 -2.34066
C  -3.97418 -0.61855 -0.99996
C  -4.77012 -1.14723 -2.21964
C   1.78147 -1.31495 -2.30575
O  -1.93636  1.02300  1.10937
C  -2.73693  2.00497  0.76773
C  -3.53980  2.53952  1.95972
C  -4.45510 -1.27502  0.30594
O  -2.84737  2.52779 -0.36345
O  -0.79710 -2.85210  1.74867
H  -2.30246  1.13121 -2.31433
H  -2.19794 -2.62573 -0.09504
H   0.20222 -2.87775 -0.61470
H   0.12785  0.85450 -2.84919
H  -4.14389  0.47082 -0.92898
H  -3.84973 -0.94180  1.16367
H  -5.50729 -1.00181  0.49368
H  -4.40909 -2.37712  0.25305
H  -5.84880 -0.96553 -2.07497
H  -4.46385 -0.64964 -3.15544
H  -4.62168 -2.23430 -2.34632
H   2.33519 -1.89891 -1.55457
H   1.82355 -1.86422 -3.26520
H   2.30194 -0.35520 -2.44770
H  -3.88320  1.71890  2.60816
H  -4.39403  3.13216  1.60150
H  -2.88922  3.19016  2.56964
H  -0.92660 -1.30260  4.33622
H  -0.04226 -2.85637  4.20504
H   0.82603 -1.27722  4.06857
H  -0.79975  3.01656 -0.17340
H   1.25464  4.84888  0.16775
H   3.49203  3.24372  0.52138
H   1.89174 -0.61896  1.71177
H   3.64011 -2.44130  1.73992
H   5.70227 -2.22568  0.35541
C   6.42034 -0.14658 -1.29411
H   4.28626  1.58038 -1.13337
H   6.30024  0.60442 -2.09176
H   7.27063  0.17344 -0.66435
H   6.70884 -1.10146 -1.76476

44
E (R = p-Me)
C   1.82503  0.01920 -2.35633
C   2.61051 -0.62827 -1.35851
C   2.05276 -1.58914 -0.43299
C   0.64501 -1.81452 -0.52731
C  -0.17214 -1.15958 -1.51074
C   0.40529 -0.22582 -2.43155
Ru  0.95439  0.36913 -0.36190
N  -0.08820  0.49433  1.48939
C   0.50670  0.62240  2.70018
C  -0.43325  0.47004  3.73663
C  -1.64641  0.24758  3.09408
N  -1.41931  0.26028  1.74482
C   2.96287 -2.28967  0.56776
C   2.23547 -2.83706  1.80781
H  -0.25557  0.52953  4.80768
C  -2.42389  0.15211  0.72310
C  -3.26868 -0.97212  0.73621
C  -4.31084 -1.08894 -0.20554
C  -4.46283 -0.05865 -1.15949
C  -3.61364  1.05915 -1.16452
C  -2.58438  1.18250 -0.21740
C  -0.44528  0.52092 -3.42353
O   2.21424  1.82494  0.56750
C   1.45848  2.79276  0.16362
O   0.45301  2.45041 -0.56991
C   1.72102  4.21760  0.54672
C   3.73697 -3.41514 -0.16558
H   1.22615  4.43421  1.50965
H   2.80078  4.38560  0.67256
H   1.31091  4.89962 -0.21214
H   3.70150 -1.53587  0.90388
H  -3.11230 -1.75756  1.48387
C  -5.25286 -2.27201 -0.18019
H  -3.76578  1.85541 -1.90002
H  -5.26587 -0.13082 -1.90095
H  -2.65768  0.12381  3.47579
H  -1.92266  2.05265 -0.20216
H   2.27803  0.78109 -2.99690
H  -1.25455 -1.31018 -1.50379
H   3.65776 -0.33086 -1.23613
H   0.15601 -2.43842  0.22585
H   4.45359 -3.89006  0.52429
H   3.04604 -4.19505 -0.52938
H   4.30334 -3.03076 -1.03015
H   2.97179 -3.23590  2.52379
H   1.65162 -2.05582  2.32305
H   1.55678 -3.66899  1.54926
H  -0.08172  1.55037 -3.56762
H  -0.39969  0.00613 -4.40071
H  -1.49686  0.55583 -3.10225
H   1.57650  0.81616  2.74743
H  -5.48252 -2.62651 -1.19835
H  -4.83615 -3.11538  0.39271
H  -6.21377 -1.99506  0.28963

54
TS(E-F) (R = p-Me)
C  -2.51633 -1.04438 -1.23363
C  -2.72805  0.27519 -0.69646
C  -1.83291  1.36512 -1.00414
C  -0.68778  1.07854 -1.83039
C  -0.45138 -0.24724 -2.28173
C  -1.37519 -1.33679 -2.02865
Ru -0.76155 -0.34549 -0.09413
N   0.10661  0.81613  1.44193
C  -0.39726  1.44964  2.51889
C   0.64563  2.01783  3.28319
C   1.81987  1.68005  2.61933
N   1.46895  0.95343  1.51169
C  -2.14780  2.75902 -0.48087
C  -0.94244  3.71327 -0.42656
H   0.55470  2.58515  4.20638
C   2.26902  0.28068  0.54850
C   3.49095  0.82119  0.12427
C   4.26081  0.14703 -0.84637
C   3.75776 -1.05834 -1.39166
C   2.53174 -1.58540 -0.97052
C   1.76713 -0.92495  0.01306
C  -1.10119 -2.72874 -2.53516
O  -1.51879 -1.33010  1.59357
C  -1.10073 -2.57868  1.64140
O  -0.30296 -3.05315  0.80057
C  -1.63638 -3.39652  2.80288
C  -3.28584  3.35499 -1.35286
H  -0.82054 -3.55964  3.52724
H  -2.47145 -2.89534  3.31143
H  -1.95061 -4.38640  2.43776
H  -2.54459  2.63424  0.54563
H   3.83941  1.77687  0.52933
C   5.59789  0.69417 -1.28645
H   2.17594 -2.54334 -1.36187
H   4.34941 -1.59290 -2.14228
H   2.86475  1.86445  2.85828
H   0.95755 -1.52333  0.50782
H  -3.17453 -1.86010 -0.91959
H   0.48772 -0.46962 -2.79742
H  -3.55832  0.44373 -0.00379
H   0.05722  1.85314 -2.02404
H  -3.57336  4.34435 -0.96137
H  -2.95457  3.48590 -2.39709
H  -4.18374  2.71563 -1.35524
H  -1.24204  4.65913  0.05237
H  -0.10490  3.29217  0.15268
H  -0.57920  3.96712 -1.43765
H  -1.42443 -3.48833 -1.80801
H  -1.64800 -2.89165 -3.48170
H  -0.02994 -2.87883 -2.73694
H  -1.47116  1.45034  2.69223
H   5.73981  0.58460 -2.37397
H   5.71275  1.75792 -1.02641
H   6.42029  0.14150 -0.79671

54
F (R = p-Me)
C   1.73089  0.46566 -2.06219
C   2.41421  1.40491 -1.23553
C   3.02968  0.93765 -0.00944
C   2.87378 -0.40136  0.39970
C   2.12580 -1.35950 -0.39586
C   1.57429 -0.90009 -1.63412
Ru  0.78110  0.37262 -0.05152
N  -0.09928 -0.36543  1.67762
C   0.25227 -0.50341  2.97416
C  -0.83391 -1.01089  3.71888
C  -1.87230 -1.17023  2.80412
N  -1.40616 -0.77243  1.58184
C   2.01883 -2.80243  0.08119
C   0.81876 -3.57199 -0.49735
C   2.53099  2.85515 -1.63193
H  -0.85934 -1.23344  4.78294
C  -1.99385 -0.66075  0.29458
C  -3.29250 -1.11603  0.02998
C  -3.82871 -0.98146 -1.26613
C  -3.01898 -0.39150 -2.25913
C  -1.71480  0.05209 -1.97547
C  -1.14775 -0.06175 -0.68180
O   0.24782  2.30594  0.78760
C  -0.74539  3.05333  0.59438
O  -1.76219  2.73871 -0.18986
C  -0.85270  4.39778  1.25722
C   3.35119 -3.53254 -0.22544
H  -1.74364  4.41571  1.90675
H   0.04620  4.60516  1.85072
H  -0.99587  5.17888  0.49275
H   1.90181 -2.76110  1.18207
H  -3.89615 -1.58041  0.81747
C  -5.23883 -1.43287 -1.57214
H  -1.13067  0.50657 -2.78374
H  -3.41366 -0.27877 -3.27502
H  -2.89186 -1.52497  2.93326
H  -1.61528  1.80448 -0.54184
H   1.25250 -0.22550  3.29948
H   1.27059  0.80292 -2.99494
H   0.97360 -1.58126 -2.24147
H   3.27868 -0.72099  1.36605
H   3.53253  1.65560  0.64485
H   3.32077 -4.55813  0.17757
H   3.52014 -3.59969 -1.31394
H   4.21815 -3.01855  0.22242
H  -0.13022 -3.03375 -0.33697
H   0.93516 -3.75722 -1.57948
H   0.74005 -4.55756 -0.01089
H   2.42307  3.51867 -0.75944
H   3.52997  3.03866 -2.06728
H   1.77846  3.13268 -2.38597
H  -5.32108 -1.82533 -2.59853
H  -5.57547 -2.21811 -0.87649
H  -5.94950 -0.59064 -1.48769

46
F1 (R = p-Me)
C  -1.88383 -1.51897  0.51945
C  -1.69003 -0.98894  1.82302
C  -1.96502  0.40377  2.09638
C  -2.60728  1.19316  1.07221
C  -2.79441  0.66554 -0.22232
C  -2.36145 -0.67499 -0.55403
Ru -0.62096  0.26014  0.37114
N   0.47079  1.77131 -0.54863
N   1.80951  1.50563 -0.69622
C   2.44347  2.56016 -1.27835
C   1.48729  3.55120 -1.51951
C   0.27558  3.01704 -1.05008
C   2.25045  0.23533 -0.21772
C   1.22183 -0.58101  0.34143
C   1.64573 -1.84861  0.81409
C   2.98191 -2.26040  0.73948
C   3.97537 -1.42268  0.18187
C   3.58923 -0.15411 -0.30517
C  -1.66329  0.99465  3.44937
C  -2.53785 -1.18824 -1.97629
C  -1.50439 -2.24724 -2.40104
C  -3.98683 -1.72107 -2.13130
H   1.65429  4.52405 -1.97523
H  -2.42591 -0.31112 -2.64278
H   4.34726  0.50373 -0.74364
C   5.41829 -1.86075  0.12826
H   0.91078 -2.53235  1.25275
H   3.26795 -3.24859  1.11587
H   3.51231  2.54094 -1.47953
H  -0.72200  3.45198 -1.04327
H  -1.22015 -1.60081  2.59860
H  -1.55961 -2.53864  0.29718
H  -3.16069  1.31225 -1.02604
H  -2.82638  2.24618  1.27277
H  -4.15772 -2.03587 -3.17384
H  -4.15710 -2.59552 -1.48008
H  -4.73839 -0.95475 -1.87915
H  -0.47167 -1.90076 -2.22915
H  -1.64757 -3.20054 -1.86307
H  -1.61919 -2.46644 -3.47473
H  -1.45141  2.07313  3.38184
H  -2.54062  0.86440  4.11060
H  -0.80621  0.49511  3.92684
H   5.50320 -2.93364 -0.10939
H   5.99329 -1.29226 -0.61945
H   5.90703 -1.70823  1.10831

47
G (R = p-Me)
C   1.27717 -0.56302 -0.38842
C   2.14656  0.42674  0.13313
C   3.50530  0.53713 -0.20119
C   4.07375 -0.38515 -1.09636
C   3.23879 -1.39435 -1.62270
C   1.88120 -1.48198 -1.27252
N   1.52670  1.31606  1.04857
N   0.18775  1.11835  1.24946
C  -0.19625  2.00792  2.18889
C   0.90464  2.79652  2.58751
C   1.98664  2.32710  1.84396
Ru -0.67233 -0.47378  0.24648
Cl  0.07109 -1.76900  2.15843
C  -1.53879 -1.62673 -1.44384
C  -2.18928 -2.06929 -0.25794
C  -2.87841 -1.08389  0.55907
C  -2.84092  0.28197  0.22240
C  -2.09819  0.75318 -0.93436
C  -1.47579 -0.22520 -1.77534
C  -2.17655 -3.51712  0.16145
C  -2.07493  2.24647 -1.24126
C  -3.41170  2.66493 -1.90024
C  -0.87425  2.69338 -2.09380
H   0.91369  3.59765  3.32276
H  -2.00312  2.76433 -0.26392
H   4.12888  1.32847  0.23122
C   5.54248 -0.31687 -1.45885
H   1.28517 -2.30094 -1.68977
H   3.66319 -2.13046 -2.31657
H   3.03242  2.62270  1.83049
H  -1.22642  2.01463  2.53693
H  -1.01059 -2.35422 -2.06696
H  -0.89668  0.09108 -2.64620
H  -3.30772  1.01636  0.88819
H  -3.33844 -1.40296  1.49861
H  -3.44066  3.75674 -2.05813
H  -3.53158  2.17551 -2.88280
H  -4.27926  2.38754 -1.27772
H   0.07871  2.35125 -1.65808
H  -0.94128  2.30648 -3.12608
H  -0.84956  3.79389 -2.16196
H  -1.77764 -3.60594  1.18658
H  -3.19976 -3.93364  0.14059
H  -1.54148 -4.12020 -0.50586
H   6.12412 -1.09686 -0.93368
H   5.69999 -0.47114 -2.54033
H   5.98193  0.65788 -1.18944

53
G OAc (R = p-Me)
C   2.27808 -0.06978  2.94709
N   1.67091 -0.00462  1.72455
N   0.31160 -0.08713  1.85718
C   0.06234 -0.21513  3.17673
C   1.27282 -0.20402  3.90373
C   2.15490  0.08217  0.39206
C   1.14148  0.03551 -0.59840
C   1.60599  0.05630 -1.93060
C   2.97384  0.15664 -2.23903
C   3.95487  0.23246 -1.22795
C   3.52570  0.18472  0.11051
Ru -0.78153 -0.14355  0.09227
O  -0.25882 -2.16900  0.26548
C  -0.38382 -3.04584 -0.71203
C   0.25458 -4.39485 -0.35539
C  -2.14947  1.45022  0.71701
C  -2.96873  0.26058  0.78819
C  -3.02461 -0.62265 -0.31414
C  -2.30612 -0.26550 -1.52367
C  -1.60404  0.96885 -1.61119
C  -1.51896  1.88107 -0.49639
C  -3.76493 -1.93466 -0.25033
C  -0.78351  3.20676 -0.64718
C  -1.72564  4.25833 -1.28109
O  -0.92167 -2.86846 -1.81947
C  -0.16765  3.73263  0.66137
H   0.88903 -0.04211 -2.75254
H   3.28848  0.16570 -3.28987
H  -0.96346 -0.31755  3.52371
H   0.17319 -4.60867  0.72143
H  -0.21247 -5.19811 -0.94423
H   1.32813 -4.35788 -0.61013
C   5.42335  0.37450 -1.56932
H   4.26612  0.21984  0.91853
H   1.40044 -0.28403  4.98074
H   3.35986 -0.02496  3.04262
H  -1.05047  1.20195 -2.52699
H  -3.45783 -0.00807  1.72950
H  -2.02249  2.05049  1.62339
H  -2.24168 -0.99246 -2.33426
H   0.04661  3.02116 -1.35644
H  -2.13840  3.90645 -2.24169
H  -2.57473  4.47844 -0.60979
H  -1.18569  5.20290 -1.46712
H  -3.19151 -2.71286 -0.77774
H  -3.93760 -2.25247  0.79010
H  -4.74724 -1.83787 -0.74884
H  -0.94407  4.02841  1.38967
H   0.47884  2.97296  1.13045
H   0.44281  4.62863  0.45861
H   6.06765  0.05140 -0.73459
H   5.69057 -0.22654 -2.45501
H   5.68668  1.42386 -1.79959

19
1-C6H4R-pyrazole (R = p-F)
C  -3.17081 -1.04631 -0.12831
N  -1.84137 -1.19509 -0.21382
N  -1.34260  0.06305 -0.00662
C  -2.34277  0.98569  0.21014
C  -3.54500  0.29861  0.13552
C   0.06362  0.27579 -0.01993
C   0.91566 -0.84161  0.05377
C   2.29430 -0.62251  0.04485
C   2.85778  0.65757 -0.02629
C   1.98674  1.75449 -0.10253
C   0.59549  1.57792 -0.10668
H   0.49932 -1.84812  0.11148
F   3.11806 -1.69752  0.11608
H   3.94381  0.77707 -0.02697
H   2.39801  2.76632 -0.17093
H  -0.06197  2.44555 -0.19915
H  -4.54413  0.71077  0.26156
H  -3.81265 -1.91740 -0.26334
H  -2.12721  2.02986  0.42246

52
D (R = p-F)
C   3.75574 -0.84533  0.44367
C   2.64279 -0.79709 -0.41747
C   2.47651  0.24640 -1.34460
C   3.45037  1.25686 -1.39819
C   4.57701  1.23303 -0.55927
C   4.70807  0.17572  0.34815
N   1.72883 -1.89902 -0.38457
N   0.35487 -1.79236 -0.33784
C  -0.10983 -3.05282 -0.45337
C   0.94856 -3.97795 -0.57348
C   2.10391 -3.21207 -0.53043
Ru -0.89852 -0.06975  0.12936
Cl -0.86364  0.38282 -2.25266
H   5.34595  2.00877 -0.60085
C  -0.80593 -0.11430  2.36695
C  -2.05442  0.41477  1.91540
C  -2.12554  1.52757  1.00735
C  -0.93358  2.15398  0.51789
C   0.33432  1.61969  0.93307
C   0.38068  0.48527  1.80547
C  -0.72900 -1.28186  3.31921
C  -1.07000  3.33368 -0.43817
C  -1.62281  4.55198  0.34286
O  -2.35684 -1.45464 -0.43064
C  -3.65870 -1.21033 -0.42982
C  -4.44298 -2.32456 -1.13192
O  -4.23379 -0.21718  0.03967
C   0.22085  3.70050 -1.18702
H   3.33423  2.07181 -2.11912
H  -3.10306  1.80687  0.61064
H   1.26317  2.01190  0.51624
H   1.35442  0.03415  2.02638
H  -2.98795 -0.09161  2.17373
H  -1.82165  3.02901 -1.19056
H   0.60023  2.83749 -1.75625
H   0.01498  4.51510 -1.90170
H   1.00658  4.06023 -0.49764
H  -1.79125  5.39677 -0.34646
H  -2.57974  4.32239  0.83995
H  -0.90778  4.88384  1.11667
H   0.14900 -1.91437  3.10908
H  -0.64396 -0.92541  4.36261
H  -1.63164 -1.90979  3.25079
H  -4.34020 -2.19497 -2.22295
H  -5.50705 -2.25951 -0.86331
H  -4.04699 -3.32089 -0.87801
H  -1.18926 -3.18966 -0.44814
H   0.87601 -5.05647 -0.69199
H   3.15546 -3.46948 -0.63689
H   1.59038  0.26226 -1.99053
F   5.78425  0.13526  1.17063
H   3.88167 -1.64961  1.17302

58
D OAc(R = p-F)
C   4.17989  0.72785 -0.51825
C   3.01948  0.58450  0.26938
C   2.81949 -0.55341  1.06634
C   3.79418 -1.56439  1.05871
C   4.96542 -1.44612  0.29315
C   5.13584 -0.29193 -0.47987
N   2.08807  1.67215  0.27280
N   0.71663  1.57103  0.10905
C   0.26771  2.84364  0.04562
C   1.32578  3.76760  0.17958
C   2.46472  2.99222  0.32122
Ru -0.67541 -0.08729 -0.16690
O  -0.08587 -0.68728  1.75001
C  -0.33250 -1.87322  2.28111
C  -0.04741 -1.89094  3.78834
C  -1.80733  0.23719 -2.03692
C  -2.49355 -0.78268 -1.27241
C  -1.74681 -1.90733 -0.81610
C  -0.34405 -2.03761 -1.13054
C   0.32949 -1.07817 -1.93856
C  -0.42718  0.08720 -2.34453
C  -3.97512 -0.60851 -0.96656
C  -4.78690 -1.11964 -2.18333
C   1.76412 -1.26492 -2.36274
O  -1.91254  1.00453  1.14050
C  -2.71792  1.99128  0.82391
C  -3.51050  2.50297  2.03239
C  -4.43532 -1.28749  0.33528
O  -2.83896  2.53331 -0.29707
O  -0.75731 -2.88385  1.69754
H  -2.32585  1.16880 -2.27272
H  -2.18181 -2.62705 -0.12304
H   0.21130 -2.86427 -0.68087
H   0.09697  0.90809 -2.84625
H  -4.14690  0.47905 -0.87564
H  -3.81771 -0.96743  1.18932
H  -5.48498 -1.01941  0.54320
H  -4.38846 -2.38845  0.26337
H  -5.86380 -0.94351 -2.02004
H  -4.49568 -0.60585 -3.11516
H  -4.63737 -2.20402 -2.32987
H   2.32897 -1.86160 -1.62994
H   1.79583 -1.79666 -3.33223
H   2.27942 -0.30095 -2.49580
H  -3.85691  1.66916  2.66219
H  -4.36212  3.11016  1.69300
H  -2.85209  3.13317  2.65516
H  -0.87664 -1.38635  4.31325
H   0.02210 -2.92809  4.14680
H   0.87347 -1.33772  4.03339
H  -0.79643  3.01720 -0.12873
H   1.25948  4.85286  0.18521
H   3.50755  3.25413  0.48479
H   1.90169 -0.63157  1.65729
H   3.64314 -2.45574  1.67541
H   5.73626 -2.22102  0.28807
F   6.25440 -0.15703 -1.23400
H   4.33455  1.59663 -1.16265

51
E (R = p- F)
C   1.81220  0.09858 -2.35702
C   2.63056 -0.51642 -1.36528
C   2.12245 -1.50994 -0.44562
C   0.72739 -1.80309 -0.53853
C  -0.12273 -1.18192 -1.51610
C   0.40607 -0.21579 -2.43232
Ru  0.92959  0.39322 -0.35973
N  -0.11890  0.45948  1.49340
C   0.47299  0.59407  2.70441
C  -0.45676  0.38845  3.74152
C  -1.66152  0.12495  3.10012
N  -1.43830  0.16648  1.74977
C   3.06819 -2.17227  0.54810
C   2.37059 -2.77160  1.78118
H  -0.27812  0.43990  4.81283
C  -2.44079  0.03994  0.73024
C  -3.24340 -1.11432  0.73551
C  -4.26832 -1.20462 -0.21624
C  -4.49801 -0.19405 -1.15956
C  -3.67662  0.94468 -1.13864
C  -2.64432  1.07869 -0.19500
C  -0.48114  0.49314 -3.41986
O   2.12080  1.89684  0.58356
C   1.32367  2.83310  0.18506
O   0.33596  2.45088 -0.55345
C   1.52124  4.26535  0.57861
C   3.90062 -3.24703 -0.19767
H   1.02304  4.45073  1.54636
H   2.59272  4.48269  0.69997
H   1.07537  4.93362 -0.17223
H   3.76648 -1.38461  0.89277
H  -3.08491 -1.92400  1.45237
F  -5.04553 -2.30460 -0.22156
H  -3.85865  1.75179 -1.85452
H  -5.31326 -0.30358 -1.87919
H  -2.66542 -0.04603  3.48335
H  -2.01254  1.97004 -0.16790
H   2.22602  0.88587 -2.99338
H  -1.19581 -1.38845 -1.51130
H   3.66227 -0.16898 -1.24286
H   0.27183 -2.45682  0.21032
H   4.64091 -3.69116  0.48765
H   3.25208 -4.05811 -0.57108
H   4.44659 -2.82342 -1.05702
H   3.12691 -3.13864  2.49323
H   1.74570 -2.02888  2.30534
H   1.73748 -3.63561  1.51258
H  -0.16849  1.53972 -3.55979
H  -0.41166 -0.01446 -4.39937
H  -1.53310  0.47523 -3.09846
H   1.53434  0.82979  2.75199

51
TS(E-F) (R = p-F)
C  -2.51404 -1.09847 -1.16526
C  -2.73510  0.22225 -0.63532
C  -1.86929  1.32524 -0.97930
C  -0.74253  1.05101 -1.83358
C  -0.49426 -0.27553 -2.27723
C  -1.39041 -1.37904 -1.98940
Ru -0.74156 -0.35852 -0.08108
N   0.12602  0.83201  1.43429
C  -0.37150  1.45822  2.51760
C   0.67147  2.05881  3.25798
C   1.84039  1.75017  2.57259
N   1.48576  1.00709  1.47590
C  -2.19542  2.71856 -0.46203
C  -1.00647  3.69451 -0.44786
H   0.58381  2.62871  4.17993
C   2.28128  0.34959  0.50151
C   3.48052  0.92043  0.05606
C   4.20700  0.22431 -0.92162
C   3.76435 -0.98990 -1.47197
C   2.55697 -1.52865 -1.01320
C   1.79804 -0.87191 -0.02105
C  -1.10687 -2.77014 -2.49299
O  -1.43002 -1.36308  1.62351
C  -0.97263 -2.59815  1.66819
O  -0.17323 -3.05006  0.81637
C  -1.46637 -3.42946  2.83831
C  -3.36562  3.28472 -1.31141
H  -0.62888 -3.58874  3.53828
H  -2.29364 -2.94247  3.37253
H  -1.77875 -4.42057  2.47454
H  -2.56455  2.59772  0.57522
H   3.84465  1.88273  0.42357
F   5.36032  0.75743 -1.35559
H   2.21377 -2.49905 -1.38352
H   4.37718 -1.49613 -2.22187
H   2.88444  1.96492  2.78939
H   1.01944 -1.49045  0.49801
H  -3.14873 -1.92234 -0.82508
H   0.43308 -0.48571 -2.81887
H  -3.54978  0.38305  0.07738
H  -0.01879  1.83751 -2.05758
H  -3.66093  4.27274 -0.92243
H  -3.06287  3.41081 -2.36479
H  -4.25165  2.62958 -1.28473
H  -1.31057  4.63953  0.02980
H  -0.14674  3.29430  0.11352
H  -0.67366  3.94506 -1.47012
H  -1.39658 -3.52993 -1.75205
H  -1.67715 -2.94950 -3.42255
H  -0.03942 -2.90401 -2.72429
H  -1.44133  1.43223  2.71297

51
F (R = p-F)
C   1.73591  0.50045 -2.04114
C   2.38621  1.45555 -1.20636
C   2.98823  1.00353  0.03196
C   2.85534 -0.33842  0.44042
C   2.14438 -1.31461 -0.36674
C   1.60209 -0.86803 -1.61346
Ru  0.75625  0.39004 -0.04499
N  -0.13257 -0.36385  1.67295
C   0.20165 -0.49101  2.97449
C  -0.88297 -1.02483  3.70424
C  -1.90284 -1.21226  2.77533
N  -1.42765 -0.80435  1.55897
C   2.06427 -2.75951  0.10932
C   0.89762 -3.56063 -0.49405
C   2.48018  2.90677 -1.60446
H  -0.91862 -1.24584  4.76835
C  -1.99702 -0.71283  0.26433
C  -3.27876 -1.20844 -0.01016
C  -3.75157 -1.07313 -1.32167
C  -2.98621 -0.47056 -2.32756
C  -1.70189  0.00661 -2.00925
C  -1.15561 -0.08986 -0.70399
O   0.17964  2.31348  0.78871
C  -0.82938  3.03789  0.58836
O  -1.83214  2.69644 -0.20286
C  -0.97410  4.37930  1.24920
C   3.42166 -3.45434 -0.16924
H  -1.86390  4.37169  1.90067
H  -0.08075  4.61348  1.84109
H  -1.14215  5.15480  0.48421
H   1.92376 -2.72106  1.20756
H  -3.90764 -1.69087  0.74236
F  -4.98203 -1.53804 -1.61221
H  -1.11777  0.48118 -2.80514
H  -3.39583 -0.38092 -3.33706
H  -2.91491 -1.59267  2.89032
H  -1.65555  1.76608 -0.55040
H   1.18922 -0.18727  3.31511
H   1.28520  0.82611 -2.98268
H   1.02742 -1.56325 -2.23003
H   3.25021 -0.64741  1.41434
H   3.46323  1.73325  0.69399
H   3.40934 -4.48029  0.23366
H   3.61485 -3.51715 -1.25392
H   4.26541 -2.91811  0.29646
H  -0.06888 -3.04836 -0.35428
H   1.04191 -3.74317 -1.57324
H   0.83455 -4.54776 -0.00860
H   2.34576  3.57011 -0.73558
H   3.48229  3.10847 -2.02431
H   1.73478  3.16786 -2.37130

43
F1 (R = p-F)
C  -1.91322 -1.46295  0.56662
C  -1.68561 -0.89610  1.84896
C  -1.91571  0.51277  2.08073
C  -2.54293  1.28727  1.03614
C  -2.76225  0.72340 -0.23819
C  -2.37731 -0.64055 -0.52869
Ru -0.59637  0.27318  0.34939
N   0.53821  1.75174 -0.57361
N   1.87027  1.44985 -0.71613
C   2.53273  2.47877 -1.31426
C   1.60274  3.48909 -1.57133
C   0.37667  2.99334 -1.09443
C   2.27647  0.17556 -0.22406
C   1.22755 -0.61101  0.34558
C   1.61431 -1.88388  0.83947
C   2.93531 -2.34491  0.78002
C   3.90862 -1.51307  0.20588
C   3.60701 -0.24090 -0.30726
C  -1.58462  1.13619  3.41183
C  -2.58480 -1.19457 -1.93109
C  -1.58890 -2.29827 -2.33109
C  -4.05127 -1.68755 -2.05217
H   1.79479  4.45039 -2.04153
H  -2.45453 -0.34376 -2.62763
H   4.40716  0.36326 -0.74204
F   5.18041 -1.93777  0.13845
H   0.85948 -2.53771  1.28836
H   3.22585 -3.32590  1.16466
H   3.60085  2.42929 -1.51472
H  -0.60894  3.45485 -1.09533
H  -1.22669 -1.49683  2.63978
H  -1.62492 -2.49946  0.37481
H  -3.11682  1.35466 -1.05919
H  -2.72583  2.35301  1.20325
H  -4.24341 -2.03118 -3.08179
H  -4.24030 -2.53437 -1.37038
H  -4.77621 -0.89054 -1.81802
H  -0.54402 -1.97794 -2.18315
H  -1.75416 -3.22847 -1.76005
H  -1.72310 -2.54944 -3.39542
H  -1.34934  2.20712  3.31079
H  -2.45719  1.04534  4.08586
H  -0.73395  0.63103  3.89486

44
G (R = p-F)
C   1.29151 -0.55849 -0.41121
C   2.16266  0.44083  0.09336
C   3.51907  0.55752 -0.25047
C   4.03135 -0.38941 -1.14030
C   3.23808 -1.41645 -1.66442
C   1.88427 -1.49029 -1.28985
N   1.55255  1.33473  1.00775
N   0.21664  1.13369  1.22842
C  -0.15603  2.02949  2.16564
C   0.94809  2.82514  2.54276
C   2.02099  2.35392  1.78869
Ru -0.65001 -0.47208  0.25335
Cl  0.13585 -1.74447  2.16266
C  -1.53714 -1.63974 -1.41562
C  -2.15909 -2.08505 -0.21557
C  -2.83931 -1.10265  0.61245
C  -2.82496  0.26199  0.26850
C  -2.11196  0.73586 -0.90558
C  -1.49586 -0.23922 -1.75465
C  -2.12440 -3.53118  0.20801
C  -2.11210  2.22773 -1.21988
C  -3.46345  2.62474 -1.86232
C  -0.92914  2.68607 -2.09084
H   0.96438  3.63222  3.27129
H  -2.03417  2.75149 -0.24619
H   4.17221  1.33780  0.14919
F   5.34064 -0.30579 -1.49851
H   1.28435 -2.31677 -1.68449
H   3.68418 -2.14637 -2.34599
H   3.06542  2.65320  1.75851
H  -1.18120  2.03687  2.52809
H  -1.01506 -2.36445 -2.04720
H  -0.93900  0.07935 -2.63906
H  -3.28571  0.99420  0.94079
H  -3.27537 -1.42209  1.56320
H  -3.50911  3.71523 -2.02488
H  -3.59023  2.12899 -2.84077
H  -4.31845  2.33889 -1.22643
H   0.03406  2.35969 -1.66563
H  -1.00413  2.29253 -3.12001
H  -0.92041  3.78634 -2.16543
H  -1.71011 -3.61292  1.22755
H  -3.14332 -3.95850  0.20317
H  -1.49304 -4.12980 -0.46679

50
G OAc (R = p-F)
C   2.33886  0.10243  2.90797
N   1.70952  0.11114  1.69427
N   0.35650 -0.02553  1.85092
C   0.13477 -0.13029  3.17685
C   1.35537 -0.04948  3.88333
C   2.16877  0.17925  0.35416
C   1.14508  0.06408 -0.62172
C   1.58289  0.06523 -1.96359
C   2.93812  0.21429 -2.31247
C   3.88810  0.35362 -1.29473
C   3.53229  0.33342  0.05645
Ru -0.75982 -0.17141  0.10589
O  -0.15414 -2.16874  0.31771
C  -0.22984 -3.05936 -0.65342
C   0.45447 -4.37909 -0.27472
C  -2.19664  1.36529  0.72353
C  -2.95388  0.13757  0.81980
C  -2.97681 -0.76249 -0.27095
C  -2.29130 -0.38633 -1.49308
C  -1.64976  0.87927 -1.60239
C  -1.59994  1.81038 -0.50175
C  -3.64912 -2.10905 -0.18145
C  -0.93436  3.16938 -0.67889
C  -1.92632  4.15414 -1.34368
O  -0.75717 -2.91120 -1.76988
C  -0.35900  3.75870  0.62096
H   0.85497 -0.08464 -2.76714
H   3.26397  0.21256 -3.35658
H  -0.87984 -0.26717  3.54422
H   0.37294 -4.58256  0.80403
H   0.02150 -5.20599 -0.85680
H   1.52772 -4.30654 -0.52300
F   5.20051  0.50387 -1.61906
H   4.30580  0.42740  0.82341
H   1.50281 -0.09669  4.95971
H   3.41916  0.19482  2.98472
H  -1.11729  1.12713 -2.52687
H  -3.41918 -0.14241  1.76974
H  -2.09044  1.98359  1.62039
H  -2.20055 -1.11902 -2.29589
H  -0.09009  3.01251 -1.37840
H  -2.31139  3.75931 -2.29903
H  -2.79161  4.34334 -0.68379
H  -1.43600  5.12178 -1.54729
H  -3.04466 -2.86458 -0.70710
H  -3.79251 -2.42210  0.86477
H  -4.64114 -2.06738 -0.66811
H  -1.15694  4.03163  1.33476
H   0.32180  3.04673  1.11572
H   0.20599  4.67989  0.40064

1-C6H4R-pyrazole (R = p-CF3)
SCF  =          -794.290873472
H(0 K)=         -794.139040
H(298 K)=       -794.126959
G(298 K)=       -794.179832
BP86 (D3) =     -794.310370802
SCF (DCM) =     -794.295615336
SCF (MeOH) =    -794.296340981
SCF (BS2) =     -794.523499591
Lowest Frequencies = 15.7822cm-1, 32.0589cm-1

22
C   0.79008  1.89418  0.08897
C  -0.48563  2.47118  0.09950
C  -1.63742  1.67223  0.04689
C  -1.49753  0.27606 -0.02854
C  -0.22716 -0.31932 -0.05218
C   0.91870  0.49306  0.01603
H   1.69720  2.50044  0.12857
H  -0.58065  3.56018  0.15144
H  -2.63345  2.12200  0.05120
C  -2.72811 -0.60160 -0.03444
H  -0.14825 -1.40392 -0.15017
N   2.21643 -0.08605  0.00432
N   3.31031  0.70867 -0.21494
C   2.56671 -1.40418  0.20380
C   3.94797 -1.47012  0.10576
C   4.35173 -0.13262 -0.15376
H   4.57067 -2.35583  0.21384
H   5.35913  0.25723 -0.30237
H   1.82741 -2.17152  0.41968
F  -2.49292 -1.80780 -0.62735
F  -3.16175 -0.86092  1.23429
F  -3.76480 -0.01351 -0.69473

55
D (R = p-CF3)
C   3.18016 -0.92612 -0.08012
C   1.97864 -0.87425 -0.80639
C   1.72499  0.16326 -1.72162
C   2.70133  1.15518 -1.90249
C   3.91101  1.11604 -1.19143
C   4.14755  0.07259 -0.28011
N   1.05426 -1.95648 -0.65605
N  -0.30083 -1.81701 -0.44269
C  -0.80329 -3.06742 -0.48205
C   0.21234 -4.01830 -0.71733
C   1.38086 -3.27954 -0.82696
Ru -1.44376 -0.05657  0.14570
Cl -1.67488  0.37634 -2.23008
H   4.67437  1.88316 -1.34635
C  -1.10460 -0.08903  2.35948
C  -2.37967  0.47429  2.04365
C  -2.51876  1.58292  1.13877
C  -1.37062  2.17097  0.51509
C  -0.08051  1.60222  0.79259
C   0.02896  0.47191  1.66490
C  -0.95681 -1.25276  3.30798
C  -1.57817  3.34972 -0.42904
C  -1.99520  4.58964  0.40088
O  -2.98990 -1.40782 -0.22606
C  -4.27701 -1.12239 -0.09275
C  -5.16366 -2.22096 -0.68931
O  -4.76848 -0.10491  0.41719
C  -0.37202  3.66780 -1.32634
H   2.51780  1.96074 -2.61990
H  -3.52559  1.88960  0.85038
H   0.80853  1.96993  0.27832
H   1.00784 -0.00589  1.78321
H  -3.29302 -0.00256  2.40844
H  -2.42242  3.06756 -1.08587
H  -0.09190  2.78845 -1.92728
H  -0.63209  4.48492 -2.02009
H   0.50063  4.00385 -0.73684
H  -2.21427  5.43666 -0.27119
H  -2.89506  4.39489  1.00740
H  -1.18447  4.90010  1.08384
H  -0.11749 -1.90499  3.01619
H  -0.76024 -0.89234  4.33476
H  -1.87468 -1.86148  3.33485
H  -5.17778 -2.10530 -1.78665
H  -6.18967 -2.12237 -0.30700
H  -4.76979 -3.22563 -0.46710
H  -1.87660 -3.17899 -0.34268
H   0.10252 -5.09616 -0.81024
H   2.40581 -3.56355 -1.05578
H   0.76960  0.18699 -2.26162
C   5.40875  0.06014  0.55297
H   3.36161 -1.73744  0.63026
F   5.78808 -1.20944  0.87574
F   6.44911  0.65245 -0.09414
F   5.23194  0.73278  1.72857

61
D OAc(R = p-CF3)
C   3.62381  0.76963 -0.02007
C   2.38592  0.63563  0.63579
C   2.11113 -0.48862  1.43083
C   3.09024 -1.48622  1.55870
C   4.33488 -1.36246  0.92374
C   4.59847 -0.22783  0.13655
N   1.44972  1.71138  0.51799
N   0.10075  1.58775  0.22886
C  -0.35353  2.85220  0.08877
C   0.67746  3.79322  0.29660
C   1.80632  3.03752  0.56575
Ru -1.23683 -0.09395 -0.14426
O  -0.82271 -0.65683  1.83168
C  -1.13677 -1.82730  2.36353
C  -0.99469 -1.81467  3.89061
C  -2.16838  0.18955 -2.12936
C  -2.93151 -0.81549 -1.42122
C  -2.23750 -1.92878 -0.86457
C  -0.80998 -2.06360 -1.02781
C  -0.05394 -1.12159 -1.78198
C  -0.76324  0.03465 -2.28686
C  -4.43728 -0.63965 -1.27898
C  -5.11213 -1.16821 -2.56990
C   1.41693 -1.31586 -2.05063
O  -2.60660  0.99778  1.02129
C  -3.38667  1.97203  0.61445
C  -4.29967  2.48934  1.73173
C  -5.03454 -1.30372 -0.02607
O  -3.40126  2.49901 -0.51998
O  -1.52148 -2.84412  1.76394
H  -2.65951  1.11366 -2.44135
H  -2.74361 -2.63381 -0.20565
H  -0.30595 -2.88087 -0.50601
H  -0.18851  0.84525 -2.74842
H  -4.61839  0.44858 -1.22093
H  -4.51154 -0.97387  0.88554
H  -6.10014 -1.03370  0.06538
H  -4.98114 -2.40542 -0.08012
H  -6.20057 -0.99312 -2.52568
H  -4.72317 -0.66507 -3.47135
H  -4.94612 -2.25388 -2.68593
H   1.90322 -1.89237 -1.24845
H   1.54984 -1.87218 -2.99731
H   1.94372 -0.35448 -2.15515
H  -4.68844  1.66106  2.34371
H  -5.12635  3.07229  1.30058
H  -3.71531  3.14579  2.39967
H  -1.86798 -1.29759  4.32395
H  -0.96458 -2.84436  4.27507
H  -0.09892 -1.25882  4.21109
H  -1.39873  3.00615 -0.18947
H   0.59924  4.87727  0.26663
H   2.82545  3.31887  0.82098
H   1.13185 -0.56628  1.91666
H   2.88139 -2.36289  2.17961
H   5.10246 -2.13198  1.04173
C   5.90478 -0.11563 -0.61586
H   3.82635  1.63877 -0.65129
F   6.25112  1.18459 -0.83860
F   6.92822 -0.70696  0.06000
F   5.82938 -0.72192 -1.83715

54
E (R = p-CF3)
C  -2.19753  0.49106 -2.38200
C  -2.85415  1.23371 -1.35811
C  -2.12985  1.96138 -0.33979
C  -0.70638  1.84808 -0.37361
C  -0.02194  1.09143 -1.38524
C  -0.75796  0.39493 -2.39734
Ru -1.53401 -0.20527 -0.39952
N  -0.64145 -0.72476  1.46337
C  -1.29923 -0.77206  2.64645
C  -0.39690 -0.93907  3.71449
C   0.85903 -0.99921  3.12157
N   0.69250 -0.86432  1.76925
C  -2.89503  2.78567  0.68751
C  -2.11616  3.05895  1.98555
H  -0.62979 -1.01908  4.77356
C   1.72755 -0.95693  0.77939
C   2.80989 -0.06775  0.86094
C   3.85773 -0.18271 -0.06788
C   3.82192 -1.17814 -1.05921
C   2.73173 -2.06168 -1.12278
C   1.67491 -1.96003 -0.20525
C  -0.06294 -0.45169 -3.42942
O  -3.15371 -1.36180  0.37721
C  -2.64695 -2.45629 -0.08756
O  -1.55585 -2.32422 -0.76528
C  -3.27437 -3.79286  0.16749
C  -3.35033  4.11030  0.02230
H  -2.90444 -4.19375  1.12746
H  -4.36747 -3.69267  0.23935
H  -3.00430 -4.50092 -0.62928
H  -3.80419  2.20695  0.94310
H   2.83920  0.70265  1.63660
C   4.98387  0.83332 -0.03914
H   2.71386 -2.85064 -1.88052
H   4.65101 -1.26638 -1.76614
H   1.85079 -1.16564  3.53734
H   0.82390 -2.64572 -0.24249
H  -2.78696 -0.08991 -3.09692
H   1.06482  0.98654 -1.34114
H  -3.94671  1.18854 -1.29184
H  -0.11987  2.28238  0.44067
H  -3.96554  4.69247  0.72763
H  -2.48062  4.72752 -0.26140
H  -3.95251  3.93160 -0.88404
H  -2.77046  3.56985  2.70985
H  -1.75430  2.12870  2.45515
H  -1.25136  3.72310  1.81107
H  -0.64024 -1.36180 -3.65590
H   0.03533  0.12735 -4.36589
H   0.94563 -0.74162 -3.09954
H  -2.38370 -0.68177  2.65380
F   6.12427  0.33291 -0.57266
F   4.64013  1.94037 -0.75945
F   5.24805  1.24265  1.23035

54
TS(E-F) (R = p-CF3)
C  -3.13885 -0.38560 -1.49469
C  -3.07185  0.90529 -0.86278
C  -1.91405  1.75812 -1.01579
C  -0.80410  1.24804 -1.77051
C  -0.85714 -0.07113 -2.30499
C  -2.03700 -0.90682 -2.22921
Ru -1.38392 -0.23352 -0.17063
N  -0.59307  0.59742  1.60127
C  -1.15238  1.18224  2.67789
C  -0.16224  1.48599  3.63881
C   1.03563  1.03910  3.09382
N   0.75010  0.50411  1.86387
C  -1.92705  3.14741 -0.39792
C  -0.53573  3.75581 -0.15377
H  -0.30552  1.95481  4.60945
C   1.57973 -0.15908  0.92248
C   2.91955  0.21516  0.75635
C   3.69432 -0.45518 -0.20411
C   3.13718 -1.47795 -0.99507
C   1.79318 -1.83319 -0.82291
C   0.99631 -1.17738  0.13633
C  -2.06746 -2.27881 -2.84987
O  -2.49281 -1.29009  1.25240
C  -2.22425 -2.58088  1.21932
O  -1.35524 -3.06887  0.46176
C  -3.03129 -3.43197  2.18258
C  -2.78515  4.06844 -1.30741
H  -2.36493 -3.78156  2.98913
H  -3.86922 -2.87588  2.62475
H  -3.40156 -4.32541  1.65655
H  -2.44765  3.06000  0.57564
H   3.35921  1.02300  1.34679
C   5.12629 -0.00975 -0.44627
H   1.36229 -2.66092 -1.39395
H   3.76340 -2.00295 -1.72108
H   2.04945  1.02778  3.48782
H   0.03773 -1.70152  0.42097
H  -4.00275 -1.02782 -1.29731
H   0.04597 -0.48816 -2.76164
H  -3.90073  1.23409 -0.22848
H   0.12104  1.82290 -1.84717
H  -2.86242  5.06896 -0.85184
H  -2.32161  4.18236 -2.30198
H  -3.80664  3.67833 -1.44698
H  -0.64018  4.71198  0.38322
H   0.10453  3.09573  0.45386
H  -0.01452  3.97575 -1.10157
H  -2.72043 -2.96127 -2.28642
H  -2.44837 -2.20721 -3.88498
H  -1.06208 -2.72429 -2.89135
H  -2.22872  1.33683  2.71122
F   5.91264 -1.05414 -0.80353
F   5.17131  0.90704 -1.45192
F   5.65934  0.56858  0.66212

54
F (R = p-CF3)
C   1.98321  0.07904 -2.26906
C   2.95088  0.90592 -1.62810
C   3.66543  0.38004 -0.48135
C   3.34393 -0.88740  0.04041
C   2.31293 -1.71782 -0.55858
C   1.65683 -1.21401 -1.72639
Ru  1.37519  0.25210 -0.13213
N   0.66617 -0.25423  1.75166
C   1.18914 -0.42615  2.98432
C   0.16153 -0.70113  3.91280
C  -1.02140 -0.68271  3.17882
N  -0.69144 -0.40922  1.87970
C   2.02944 -3.09403  0.02996
C   0.64207 -3.65887 -0.32097
C   3.26300  2.28850 -2.14225
H   0.26699 -0.88949  4.97855
C  -1.44589 -0.21818  0.69503
C  -2.83082 -0.41560  0.66034
C  -3.50643 -0.20603 -0.55258
C  -2.79504  0.18990 -1.69726
C  -1.40256  0.37479 -1.63348
C  -0.67125  0.17902 -0.43489
O   1.37153  2.26896  0.66948
C   0.52912  3.19991  0.59094
O  -0.64031  3.08491 -0.01716
C   0.79261  4.54828  1.19787
C   3.15445 -4.06694 -0.40719
H   0.04806  4.74448  1.98756
H   1.80359  4.58690  1.62171
H   0.66517  5.33236  0.43388
H   2.08770 -2.98288  1.13073
H  -3.39094 -0.73688  1.54264
C  -5.01455 -0.34489 -0.60336
H  -0.87769  0.68637 -2.54302
H  -3.32766  0.34495 -2.63967
H  -2.05454 -0.83551  3.48153
H  -0.73892  2.13918 -0.34235
H   2.26218 -0.33514  3.13874
H   1.44578  0.45679 -3.14327
H   0.85345 -1.79536 -2.18506
H   3.84205 -1.23902  0.95032
H   4.38955  1.01672  0.03524
H   3.00637 -5.05063  0.06755
H   3.14450 -4.21222 -1.50104
H   4.15468 -3.70074 -0.12127
H  -0.16662 -2.95299 -0.06828
H   0.56216 -3.91053 -1.39289
H   0.46817 -4.59110  0.23991
H   3.43311  2.99534 -1.31491
H   4.18807  2.25596 -2.74592
H   2.45624  2.67647 -2.78291
F  -5.42917 -0.79316 -1.81632
F  -5.46499 -1.21126  0.34554
F  -5.61944  0.85420 -0.38059

46
F1 (R = p-CF3)
C  -2.16237 -1.81010  0.24836
C  -2.14138 -1.48750  1.63224
C  -2.72157 -0.25280  2.10067
C  -3.48438  0.55207  1.17451
C  -3.50715  0.22632 -0.19658
C  -2.78107 -0.91851 -0.70940
Ru -1.32187  0.19073  0.45876
N  -0.56361  1.93505 -0.35976
N   0.80040  1.96027 -0.52099
C   1.20160  3.16748 -1.00477
C   0.06166  3.96189 -1.16305
C  -1.01217  3.15574 -0.75208
C   1.49389  0.77473 -0.14040
C   0.65806 -0.27316  0.34663
C   1.32293 -1.45930  0.73858
C   2.71697 -1.59008  0.65657
C   3.49267 -0.52474  0.16509
C   2.88396  0.67663 -0.23792
C  -2.59362  0.15506  3.54548
C  -2.80475 -1.21502 -2.20176
C  -1.55796 -1.95142 -2.72402
C  -4.10147 -2.00624 -2.52070
H   0.02387  4.98430 -1.53098
H  -2.86955 -0.23709 -2.71689
H   3.50528  1.49875 -0.60281
C   4.99319 -0.68917  0.00876
H   0.74212 -2.30189  1.12780
H   3.20821 -2.51280  0.97726
H   2.25007  3.38275 -1.19980
H  -2.07680  3.37820 -0.71493
H  -1.57893 -2.11149  2.33268
H  -1.61269 -2.68379 -0.11087
H  -3.98235  0.90757 -0.90990
H  -3.93670  1.48400  1.52627
H  -4.17517 -2.17355 -3.60772
H  -4.09413 -2.99204 -2.02497
H  -5.00668 -1.46621 -2.19721
H  -0.62793 -1.42997 -2.44296
H  -1.50483 -2.98828 -2.34900
H  -1.59838 -2.01201 -3.82334
H  -2.61116  1.24997  3.66171
H  -3.44705 -0.25643  4.11679
H  -1.66888 -0.23556  3.99743
F   5.50909 -1.46216  0.99714
F   5.28712 -1.28448 -1.17837
F   5.62868  0.51386  0.03390

47
G (R = p-CF3)
C   0.72148 -0.52836 -0.09935
C   1.47996  0.49774  0.52545
C   2.86727  0.63530  0.40143
C   3.56169 -0.30362 -0.37711
C   2.86081 -1.35398 -0.99871
C   1.46926 -1.46036 -0.85179
N   0.70976  1.38448  1.31875
N  -0.63909  1.15245  1.32135
C  -1.18029  2.04514  2.17523
C  -0.17063  2.87001  2.71841
C   1.02133  2.42024  2.15438
Ru -1.29671 -0.47666  0.23035
Cl -0.81941 -1.72047  2.25437
C  -1.87875 -1.68454 -1.54507
C  -2.69011 -2.11825 -0.45940
C  -3.51326 -1.13228  0.22128
C  -3.45273  0.22672 -0.13813
C  -2.55615  0.69217 -1.18289
C  -1.79540 -0.28919 -1.89653
C  -2.71190 -3.55641 -0.00907
C  -2.51890  2.17843 -1.52033
C  -3.74827  2.54756 -2.38579
C  -1.21187  2.63702 -2.19070
H  -0.29168  3.68201  3.43140
H  -2.60928  2.71904 -0.55698
H   3.41501  1.43782  0.90318
C   5.04283 -0.14640 -0.59686
H   0.95890 -2.30798 -1.32037
H   3.41089 -2.09618 -1.58489
H   2.04951  2.74526  2.29092
H  -2.25065  2.02904  2.36621
H  -1.25136 -2.41261 -2.06737
H  -1.10024  0.02257 -2.67981
H  -4.02960  0.96318  0.43219
H  -4.10318 -1.44247  1.08842
H  -3.77642  3.63455 -2.57337
H  -3.70558  2.03454 -3.36259
H  -4.69458  2.26180 -1.89596
H  -0.32952  2.32986 -1.60566
H  -1.11065  2.22639 -3.21087
H  -1.20120  3.73590 -2.28238
H  -2.46379 -3.61578  1.06466
H  -3.71388 -3.99417 -0.16700
H  -1.97683 -4.15974 -0.56388
F   5.67312 -1.35043 -0.70942
F   5.31542  0.54577 -1.74675
F   5.64326  0.53884  0.42139

53
G OAc (R = p-CF3)
C   1.18048 -0.25033  3.35184
N   0.78783 -0.13865  2.04701
N  -0.57756 -0.14892  1.95081
C  -1.04761 -0.27734  3.20792
C   0.02508 -0.33989  4.12518
C   1.48861 -0.06971  0.81544
C   0.65071 -0.05470 -0.33235
C   1.32275 -0.06078 -1.57437
C   2.72383 -0.03278 -1.66220
C   3.50740 -0.01396 -0.49354
C   2.88704 -0.03980  0.76590
Ru -1.36102 -0.11651  0.02851
O  -1.01008 -2.17323  0.23665
C  -0.97378 -3.00896 -0.78558
C  -0.52132 -4.41177 -0.36199
C  -2.72654  1.55042  0.45187
C  -3.60539  0.40551  0.36116
C  -3.52594 -0.45722 -0.75633
C  -2.59932 -0.12473 -1.82209
C  -1.82599  1.06790 -1.76219
C  -1.88091  1.96035 -0.62967
C  -4.33226 -1.72804 -0.84409
C  -1.06341  3.24613 -0.62894
C  -1.82338  4.34683 -1.40791
O  -1.24067 -2.75413 -1.97262
C  -0.66760  3.73588  0.77513
H   0.74116 -0.12211 -2.49936
H   3.21450 -0.04325 -2.64005
H  -2.12047 -0.32817  3.37953
H  -0.83749 -4.64665  0.66584
H  -0.91347 -5.15982 -1.06667
H   0.58141 -4.45340 -0.39283
C   5.00627  0.09435 -0.58694
H   3.49831 -0.05286  1.67264
H  -0.03233 -0.43882  5.20658
H   2.23225 -0.26544  3.62599
H  -1.11678  1.28227 -2.56872
H  -4.25687  0.15185  1.20284
H  -2.72229  2.13199  1.37894
H  -2.43965 -0.84124 -2.62871
H  -0.13021  3.02133 -1.18141
H  -2.07368  4.02075 -2.43155
H  -2.76697  4.60782 -0.89662
H  -1.21189  5.26257 -1.48161
H  -3.72382 -2.52868 -1.29273
H  -4.68586 -2.05375  0.14677
H  -5.21498 -1.56970 -1.49081
H  -1.54636  4.07206  1.35425
H  -0.15695  2.94324  1.34628
H   0.01569  4.59780  0.69559
F   5.62770 -0.41515  0.51883
F   5.49957 -0.56446 -1.67420
F   5.41642  1.39584 -0.69939

21
1-C6H4R-pyrazole (R = p-NO2)
C  -0.52609 -0.45598 -0.00230
C  -1.81606  0.08612  0.00016
C  -2.06499  1.46371  0.00496
C  -0.95827  2.32510  0.00749
C   0.34895  1.82110  0.00615
C   0.56744  0.42606  0.00160
H  -0.42274 -1.54182 -0.00856
N  -2.96482 -0.85235 -0.00367
H  -3.09455  1.82546  0.00631
H  -1.11428  3.40797  0.01107
H   1.21824  2.48145  0.00814
N   1.89774 -0.06810  0.00066
N   2.94509  0.81638 -0.01877
C   2.32830 -1.37822  0.01798
C   3.71315 -1.34335  0.00920
C   4.03675  0.04079 -0.01358
H   4.38918 -2.19578  0.01863
H   5.02130  0.50906 -0.02673
H   1.63633 -2.21626  0.03682
O  -4.10625 -0.36059 -0.00222
O  -2.71309 -2.07111 -0.00817

54
D (R = p-NO2)
C   3.44056 -0.88932  0.05793
C   2.24543 -0.82469 -0.67591
C   1.98934  0.24370 -1.55830
C   2.95350  1.25575 -1.70077
C   4.16245  1.21006 -0.99047
C   4.38183  0.13211 -0.12326
N   1.33147 -1.91823 -0.56941
N  -0.03552 -1.79694 -0.42804
C  -0.51761 -3.05357 -0.49921
C   0.52163 -3.99037 -0.68504
C   1.68425 -3.23709 -0.72932
Ru -1.23496 -0.06475  0.13836
Cl -1.35882  0.42964 -2.23276
H   4.93217  1.97781 -1.09303
C  -0.99291 -0.15279  2.36485
C  -2.26620  0.38902  2.00910
C  -2.39341  1.51890  1.12864
C  -1.23496  2.15319  0.57413
C   0.05565  1.60770  0.89382
C   0.15580  0.45503  1.73696
C  -0.85617 -1.33826  3.28755
C  -1.43053  3.35501 -0.34304
C  -1.91502  4.55828  0.50424
O  -2.73653 -1.42757 -0.34782
C  -4.03461 -1.17305 -0.26076
C  -4.87063 -2.26827 -0.93112
O  -4.56851 -0.18374  0.26126
C  -0.19476  3.73077 -1.17561
H   2.76042  2.08309 -2.38999
H  -3.39417  1.80969  0.80502
H   0.95672  2.01455  0.43251
H   1.14035 -0.00204  1.88748
H  -3.18236 -0.11879  2.32123
H  -2.23787  3.07311 -1.04486
H   0.13322  2.87924 -1.79224
H  -0.44503  4.56392 -1.85360
H   0.64269  4.06841 -0.53795
H  -2.12649  5.41972 -0.15164
H  -2.83503  4.32313  1.06435
H  -1.14291  4.86750  1.23102
H   0.00256 -1.96967  3.00680
H  -0.69771 -1.00066  4.32850
H  -1.76446 -1.96140  3.27049
H  -4.83779 -2.11792 -2.02381
H  -5.91441 -2.20132 -0.59273
H  -4.46685 -3.27191 -0.72264
H  -1.59508 -3.18025 -0.41541
H   0.43090 -5.06899 -0.78874
H   2.72290 -3.50815 -0.90595
H   1.03965  0.27352 -2.10979
N   5.64846  0.06594  0.64386
H   3.65348 -1.70059  0.75762
O   5.80645 -0.90582  1.40478
O   6.46743  0.98520  0.47614

60
D OAc(R = p-NO2)
C   3.85791  0.76148 -0.11542
C   2.63309  0.58889  0.55275
C   2.36347 -0.59229  1.26756
C   3.33028 -1.61109  1.30169
C   4.56634 -1.45915  0.65715
C   4.80521 -0.26582 -0.03678
N   1.70249  1.67291  0.52939
N   0.34143  1.56952  0.28913
C  -0.11110  2.84113  0.24552
C   0.93251  3.76563  0.46749
C   2.06786  2.99351  0.64275
Ru -1.01399 -0.08079 -0.16015
O  -0.54448 -0.78285  1.75827
C  -0.84350 -1.98964  2.21403
C  -0.66525 -2.08438  3.73407
C  -2.02098  0.34389 -2.08174
C  -2.75303 -0.71732 -1.42405
C  -2.03329 -1.86379 -0.97931
C  -0.61247 -1.97641 -1.20632
C   0.10950 -0.97502 -1.91578
C  -0.62276  0.21136 -2.30440
C  -4.25291 -0.56306 -1.21231
C  -4.97408 -1.00356 -2.51129
C   1.56822 -1.13855 -2.26006
O  -2.34381  0.92608  1.12079
C  -3.13256  1.92813  0.80756
C  -4.01269  2.36231  1.98468
C  -4.79901 -1.31809  0.01207
O  -3.17713  2.53515 -0.28514
O  -1.23962 -2.96213  1.55235
H  -2.52670  1.28604 -2.30289
H  -2.51096 -2.62055 -0.35752
H  -0.08561 -2.82893 -0.77053
H  -0.06999  1.05817 -2.72594
H  -4.43706  0.51701 -1.07081
H  -4.24442 -1.04844  0.92478
H  -5.86191 -1.06377  0.16127
H  -4.74179 -2.41282 -0.12101
H  -6.06068 -0.83943 -2.41360
H  -4.62189 -0.43518 -3.38874
H  -4.80811 -2.07711 -2.71012
H   2.08311 -1.79655 -1.54309
H   1.66151 -1.59349 -3.26385
H   2.09341 -0.17075 -2.28683
H  -4.40509  1.49001  2.52969
H  -4.83673  2.99438  1.62366
H  -3.40285  2.94621  2.69568
H  -1.52944 -1.60293  4.22311
H  -0.62354 -3.13849  4.04390
H   0.23618 -1.54859  4.07226
H  -1.16563  3.01526  0.01868
H   0.85825  4.84964  0.50658
H   3.09777  3.25772  0.87170
H   1.39297 -0.69579  1.76804
H   3.11792 -2.53014  1.85608
H   5.33999 -2.22932  0.67980
N   6.10032 -0.08191 -0.73482
H   4.08699  1.65571 -0.69877
O   6.27766  0.98996 -1.34126
O   6.92311 -1.01066 -0.66754

53
E (R = p-NO2)
C  -2.09763  0.08145 -2.39193
C  -2.82174  0.85493 -1.43940
C  -2.17301  1.77322 -0.52967
C  -0.74715  1.82280 -0.59060
C   0.00624  1.03927 -1.53064
C  -0.65693  0.15213 -2.43836
Ru -1.32491 -0.30364 -0.36467
N  -0.33397 -0.50385  1.51188
C  -0.96297 -0.46256  2.71047
C  -0.03141 -0.39150  3.76426
C   1.21366 -0.39792  3.14784
N   1.01254 -0.46057  1.79364
C  -3.01470  2.61599  0.41979
C  -2.25467  3.12499  1.65651
H  -0.23769 -0.35541  4.83124
C   2.04029 -0.59220  0.80268
C   3.08142  0.34801  0.79685
C   4.12009  0.16662 -0.12373
C   4.14835 -0.90175 -1.02737
C   3.09001 -1.82470 -1.00368
C   2.03317 -1.68235 -0.08975
C   0.11668 -0.71731 -3.39262
O  -2.78475 -1.53248  0.59489
C  -2.17066 -2.61200  0.23764
O  -1.11688 -2.44072 -0.48976
C  -2.63891 -3.97033  0.66177
C  -3.63194  3.79394 -0.37798
H  -2.20132 -4.21831  1.64473
H  -3.73405 -3.98020  0.76479
H  -2.31355 -4.73104 -0.06254
H  -3.84602  1.96988  0.76374
H   3.10577  1.20434  1.47525
N   5.22806  1.16414 -0.13939
H   3.09907 -2.67793 -1.68814
H   4.98978 -0.99431 -1.71789
H   2.22342 -0.40633  3.55339
H   1.21387 -2.40629 -0.05943
H  -2.62496 -0.64104 -3.02123
H   1.09834  1.06715 -1.50712
H  -3.90019  0.69173 -1.33756
H  -0.20422  2.41286  0.15289
H  -4.30137  4.37817  0.27421
H  -2.84503  4.47076 -0.75275
H  -4.22172  3.44412 -1.24156
H  -2.95413  3.63689  2.33649
H  -1.77894  2.30319  2.21799
H  -1.47671  3.85996  1.38468
H  -0.35580 -1.70534 -3.50824
H   0.13589 -0.23463 -4.38689
H   1.15648 -0.85528 -3.06092
H  -2.05066 -0.48525  2.73874
O   6.13638  0.98298 -0.96183
O   5.15077  2.10149  0.67117

53
TS(E-F) (R = p-NO2)
C  -3.05847  1.32240 -0.04809
C  -1.98697  2.00469  0.61499
C  -0.74175  2.31371 -0.05939
C  -0.58971  1.78479 -1.36771
C  -1.65724  1.06685 -2.02995
C  -2.92429  0.86757 -1.41730
Ru -1.30128  0.08543 -0.07241
N  -0.36294 -0.43348  1.74267
C  -0.80742 -0.53370  3.01000
C   0.21978 -1.01293  3.85382
C   1.31813 -1.21178  3.02716
N   0.94269 -0.85831  1.75594
C   0.31757  3.13571  0.65944
C   1.72462  3.03221  0.04890
H   0.16186 -1.20223  4.92303
C   1.66162 -0.89896  0.53437
C   3.05049 -0.71706  0.51549
C   3.69013 -0.73596 -0.72932
C   3.00392 -0.90768 -1.93908
C   1.61435 -1.08388 -1.89413
C   0.93014 -1.08472 -0.66191
C  -4.04127  0.12916 -2.10300
O  -2.53097 -1.50718  0.52251
C  -2.43288 -2.50232 -0.33452
O  -1.65279 -2.46086 -1.31557
C  -3.30722 -3.70622 -0.04351
C  -0.15891  4.61209  0.70554
H  -2.66425 -4.53598  0.29568
H  -4.05736 -3.49524  0.73090
H  -3.79804 -4.03452 -0.97265
H   0.35761  2.76411  1.70247
H   3.64434 -0.54192  1.41560
N   5.16930 -0.54126 -0.75598
H   1.05337 -1.27572 -2.81330
H   3.56644 -0.92017 -2.87528
H   2.31498 -1.59662  3.23080
H  -0.10511 -1.53727 -0.68228
H  -3.95897  1.06089  0.51574
H  -1.46528  0.61194 -3.00637
H  -2.10335  2.27752  1.66947
H   0.37705  1.86465 -1.87046
H   0.55994  5.21725  1.28130
H  -0.22388  5.03555 -0.31111
H  -1.14718  4.71629  1.18352
H   2.44222  3.58584  0.67498
H   2.07326  1.98811 -0.01867
H   1.76402  3.48089 -0.95902
H  -4.61091 -0.48298 -1.38657
H  -4.74022  0.85760 -2.55247
H  -3.66093 -0.52296 -2.90300
H  -1.83846 -0.27669  3.24369
O   5.71434 -0.54051 -1.86808
O   5.73493 -0.39266  0.33875

53
F (R = p-NO2)
C   1.82680  0.12826 -2.23226
C   2.76637  0.95061 -1.54534
C   3.44710  0.40841 -0.38553
C   3.11856 -0.86985  0.10326
C   2.11416 -1.69696 -0.54391
C   1.49445 -1.17705 -1.72439
Ru  1.14555  0.25953 -0.11244
N   0.38332 -0.28514  1.73948
C   0.86713 -0.47444  2.98522
C  -0.18743 -0.77985  3.87366
C  -1.34563 -0.76246  3.10177
N  -0.97572 -0.45949  1.81982
C   1.82446 -3.08656  0.00890
C   0.45485 -3.65744 -0.39760
C   3.08604  2.34368 -2.02490
H  -0.11474 -0.98693  4.93870
C  -1.69225 -0.25815  0.61464
C  -3.07118 -0.46835  0.53310
C  -3.68265 -0.23631 -0.70498
C  -2.96214  0.18918 -1.82646
C  -1.57554  0.38587 -1.70546
C  -0.88426  0.16961 -0.48464
O   1.10848  2.25835  0.72900
C   0.26677  3.18882  0.63648
O  -0.87676  3.08178 -0.02119
C   0.49990  4.52489  1.28056
C   2.97284 -4.04023 -0.41025
H  -0.28355  4.70807  2.03494
H   1.48853  4.55456  1.75476
H   0.41137  5.32284  0.52532
H   1.84636 -2.99624  1.11288
H  -3.68867 -0.80137  1.37109
N  -5.14703 -0.45061 -0.81660
H  -1.02242  0.72570 -2.58740
H  -3.49191  0.35847 -2.76695
H  -2.38638 -0.93450  3.36618
H  -0.95511  2.14464 -0.37096
H   1.93315 -0.37309  3.17742
H   1.31688  0.51669 -3.11818
H   0.71244 -1.75707 -2.22028
H   3.59026 -1.23455  1.02201
H   4.14917  1.04074  0.16574
H   2.81902 -5.03397  0.04105
H   2.99940 -4.16485 -1.50633
H   3.95972 -3.67055 -0.08513
H  -0.36935 -2.96630 -0.15418
H   0.41053 -3.88629 -1.47665
H   0.27398 -4.60355  0.13712
H   3.22516  3.03699 -1.18052
H   4.03059  2.32653 -2.59830
H   2.29860  2.73826 -2.68521
O  -5.66674 -0.23632 -1.92222
O  -5.74136 -0.82964  0.20695

45
F1 (R = p-NO2)
C   1.96470 -1.78153 -0.00500
C   1.93528 -1.66762 -1.42171
C   2.47069 -0.49582 -2.06703
C   3.20402  0.46325 -1.27164
C   3.23906  0.34237  0.13149
C   2.55284 -0.73988  0.81023
Ru  1.05546  0.13655 -0.49659
N   0.23868  1.92758  0.13425
N  -1.12400  1.92203  0.31252
C  -1.56603  3.16143  0.65997
C  -0.45498  4.00946  0.70846
C   0.64457  3.20148  0.37760
C  -1.77608  0.67763  0.07977
C  -0.90514 -0.38931 -0.29808
C  -1.52273 -1.64010 -0.53974
C  -2.90932 -1.82066 -0.42169
C  -3.69700 -0.72572 -0.04582
C  -3.15874  0.54187  0.21199
C   2.32662 -0.30475 -3.55445
C   2.58843 -0.81488  2.32949
C   1.37661 -1.52346  2.96096
C   3.92004 -1.49227  2.75138
H  -0.45228  5.06841  0.95513
H   2.60868  0.22948  2.69665
H  -3.83543  1.35136  0.49685
N  -5.16883 -0.89933  0.08922
H  -0.91118 -2.49846 -0.83526
H  -3.39170 -2.78266 -0.61007
H  -2.62011  3.35890  0.84410
H   1.69942  3.45743  0.29974
H   1.39717 -2.40748 -2.02109
H   1.44510 -2.61133  0.48078
H   3.69277  1.13529  0.73500
H   3.62424  1.34835 -1.75839
H   4.00049 -1.49597  3.85067
H   3.95767 -2.53902  2.40440
H   4.80008 -0.96483  2.34763
H   0.42335 -1.09035  2.61505
H   1.37063 -2.60499  2.74022
H   1.42038 -1.42254  4.05712
H   2.29197  0.76197 -3.82586
H   3.20104 -0.75142 -4.06436
H   1.42357 -0.80036 -3.94267
O  -5.62612 -2.02766 -0.14196
O  -5.82438  0.10128  0.42385

46
G (R = p-NO2)
C   0.95283 -0.53842 -0.14757
C   1.74371  0.51226  0.40359
C   3.12108  0.63884  0.21597
C   3.75512 -0.34375 -0.55706
C   3.04460 -1.42066 -1.11069
C   1.66261 -1.50730 -0.89609
N   1.00981  1.43684  1.18596
N  -0.33859  1.21114  1.25317
C  -0.84150  2.14294  2.08769
C   0.19241  2.98660  2.55195
C   1.35909  2.50696  1.96159
Ru -1.04151 -0.46031  0.26034
Cl -0.49773 -1.61430  2.31760
C  -1.71201 -1.74972 -1.43002
C  -2.48032 -2.12076 -0.29129
C  -3.26648 -1.09368  0.37193
C  -3.20829  0.24496 -0.05541
C  -2.35332  0.64942 -1.15892
C  -1.63309 -0.37474 -1.85355
C  -2.49894 -3.53526  0.22798
C  -2.32375  2.11559 -1.57553
C  -3.59277  2.44794 -2.39796
C  -1.04984  2.52765 -2.33396
H   0.10261  3.82984  3.23251
H  -2.36374  2.70688 -0.63897
H   3.72086  1.44849  0.63806
N   5.20265 -0.23491 -0.78179
H   1.12548 -2.36624 -1.30985
H   3.58873 -2.16880 -1.69170
H   2.39319  2.83251  2.04081
H  -1.90308  2.14105  2.32315
H  -1.11671 -2.50987 -1.94396
H  -0.97038 -0.10967 -2.68092
H  -3.75577  1.01439  0.50000
H  -3.82311 -1.35466  1.27648
H  -3.62371  3.52359 -2.64146
H  -3.60127  1.88366 -3.34693
H  -4.51538  2.19672 -1.84778
H  -0.13996  2.24782 -1.77809
H  -1.00164  2.06176 -3.33405
H  -1.03928  3.61971 -2.48590
H  -2.21128 -3.54690  1.29328
H  -3.51086 -3.96728  0.12897
H  -1.79214 -4.17328 -0.32456
O   5.75089 -1.11753 -1.46988
O   5.79679  0.73777 -0.27272

52
G OAc (R = p-NO2)
C   1.53899 -0.23430  3.27433
N   1.09516 -0.12344  1.98572
N  -0.27259 -0.16086  1.93937
C  -0.69257 -0.30483  3.21196
C   0.41506 -0.35025  4.08852
C   1.74746 -0.03503  0.73040
C   0.86306 -0.02968 -0.38858
C   1.48510 -0.00985 -1.65969
C   2.87791  0.05172 -1.80784
C   3.68570  0.07966 -0.66007
C   3.13829  0.02732  0.63000
Ru -1.12349 -0.12764  0.04670
O  -0.74835 -2.18001  0.23189
C  -0.73104 -3.00634 -0.80022
C  -0.26136 -4.40985 -0.40042
C  -2.49780  1.52284  0.52793
C  -3.36130  0.36373  0.47354
C  -3.32111 -0.49468 -0.64871
C  -2.44335 -0.14962 -1.75084
C  -1.68598  1.05392 -1.72257
C  -1.70794  1.94613 -0.58868
C  -4.11357 -1.77565 -0.70520
C  -0.91314  3.24566 -0.62257
C  -1.72392  4.32978 -1.37342
O  -1.02673 -2.73948 -1.97711
C  -0.47132  3.74671  0.76363
H   0.86635 -0.07440 -2.55944
H   3.35526  0.07013 -2.79032
H  -1.75686 -0.37799  3.42401
H  -0.55181 -4.65606  0.63225
H  -0.66614 -5.15310 -1.10290
H   0.84048 -4.44530 -0.45785
N   5.14633  0.15310 -0.79919
H   3.81164  0.03125  1.49034
H   0.39949 -0.45594  5.17066
H   2.60058 -0.22961  3.50838
H  -1.01765  1.28074 -2.55991
H  -3.97300  0.10085  1.34176
H  -2.46472  2.10536  1.45367
H  -2.31138 -0.86033 -2.56743
H   0.00102  3.03643 -1.21171
H  -2.00840  3.99652 -2.38570
H  -2.65091  4.57523 -0.82554
H  -1.13227  5.25585 -1.47312
H  -3.51289 -2.56957 -1.17576
H  -4.42668 -2.10481  0.29793
H  -5.02094 -1.62915 -1.31963
H  -1.33244  4.06896  1.37609
H   0.07632  2.96602  1.31684
H   0.19227  4.62059  0.65480
O   5.82829  0.16880  0.24660
O   5.61812  0.19797 -1.95167

60
D (R = o-NMe2)
C   2.62605 -2.22124  1.48066
C   1.94455 -1.82943  0.31366
C   2.44614 -0.86089 -0.56102
C   3.68129 -0.21566 -0.27235
C   4.38060 -0.61921  0.90334
C   3.85333 -1.59727  1.75445
N   0.74012 -2.53080 -0.04045
N  -0.46190 -1.93331 -0.34799
C  -1.26760 -2.93009 -0.77116
C  -0.59781 -4.17060 -0.74024
C   0.67832 -3.87956 -0.27550
Ru -1.15233  0.07240  0.13120
Cl -0.23734  0.77765 -2.00765
C  -1.97907  1.90904  1.01119
C  -0.55505  2.07311  1.00057
C   0.25366  1.03766  1.58356
C  -0.36946 -0.11776  2.15519
C  -1.80175 -0.26779  2.24232
C  -2.58352  0.75671  1.62195
C   0.03100  3.31355  0.33383
C  -0.40408  4.57356  1.12242
C  -2.43393 -1.47798  2.88400
O  -2.72235 -0.58743 -1.07550
C  -3.79311  0.13778 -1.35828
C  -4.63320 -0.50387 -2.46869
C   1.55759  3.27887  0.16706
O  -4.12245  1.21886 -0.84715
H  -2.62231  2.59350  0.45552
H   1.34192  1.07628  1.51444
H   0.27139 -0.93734  2.49820
H  -3.66304  0.62764  1.50920
H  -0.42134  3.35607 -0.67530
H   1.88308  2.39111 -0.39655
H   1.89017  4.17292 -0.38707
H   2.07352  3.28754  1.14472
H  -0.03715  5.48142  0.61391
H  -1.50042  4.65161  1.20549
H   0.01530  4.56545  2.14438
H  -1.80026 -2.37201  2.76478
H  -2.57929 -1.31086  3.96755
H  -3.41992 -1.69175  2.44124
H  -4.15162 -0.29552 -3.43951
H  -5.64384 -0.07091 -2.47166
H  -4.68798 -1.59834 -2.35472
H  -2.27926 -2.66492 -1.07082
H  -0.98897 -5.14296 -1.03043
H   1.56292 -4.49571 -0.12986
H   1.84944 -0.59912 -1.43787
N   4.18236  0.76828 -1.11697
H   5.34669 -0.17420  1.15017
H   4.41705 -1.88281  2.64870
H   2.21091 -2.99072  2.13750
C   5.55031  1.23659 -0.92156
C   3.60098  0.93059 -2.45275
H   2.51059  1.08495 -2.39267
H   4.04049  1.82336 -2.92210
H   3.79429  0.05644 -3.10943
H   5.75819  2.03742 -1.64603
H   5.68102  1.66193  0.08897
H   6.30870  0.43665 -1.05997

66
D OAc (R = o-NMe2)
C   3.61607  2.07869 -0.67159
C   2.62044  1.41938  0.07801
C   2.72933  0.06931  0.42942
C   3.85476 -0.68896 -0.00702
C   4.86814 -0.01544 -0.74863
C   4.74002  1.34111 -1.06620
N   1.49846  2.21339  0.51046
N   0.16834  1.97114  0.20403
C  -0.49272  3.10829  0.50718
C   0.38775  4.08807  1.01106
C   1.63798  3.48880  0.99503
Ru -0.85187  0.13876 -0.27662
O  -0.07317 -0.37138  1.60695
C  -0.16857 -1.53936  2.20608
C   0.05090 -1.42707  3.71923
C  -2.34465  0.03088 -1.86194
C  -2.30758 -1.27846 -1.23752
C  -1.03677 -1.90793 -1.11299
C   0.15949 -1.29715 -1.64233
C   0.10298 -0.03918 -2.31140
C  -1.17603  0.62756 -2.40521
C  -3.60146 -1.86648 -0.68537
C  -4.56700 -2.17323 -1.85623
C   1.32955  0.58726 -2.92414
O  -2.33354  0.74521  1.09176
C  -3.30073  1.60034  0.84879
C  -4.27034  1.73576  2.02926
C  -3.40307 -3.10712  0.20092
O  -3.44378  2.29821 -0.17818
O  -0.40678 -2.64212  1.67597
H  -3.26476  0.61986 -1.83064
H  -0.93498 -2.80022 -0.49352
H   1.12870 -1.78015 -1.48815
H  -1.22978  1.64251 -2.81007
H  -4.05999 -1.07146 -0.06566
H  -2.67790 -2.92348  1.00957
H  -4.36725 -3.40144  0.64886
H  -3.04193 -3.96697 -0.39248
H  -5.53398 -2.53409 -1.46624
H  -4.76394 -1.28319 -2.47750
H  -4.15082 -2.95970 -2.51064
H   2.25694  0.17934 -2.49595
H   1.33194  0.38525 -4.01168
H   1.33360  1.68044 -2.78959
H  -4.41482  0.77365  2.54382
H  -5.23289  2.13566  1.67792
H  -3.84640  2.44461  2.76194
H   0.85479 -0.71185  3.95427
H  -0.87413 -1.03961  4.17983
H   0.27475 -2.41518  4.14702
H  -1.56674  3.15242  0.31805
H   0.13843  5.09089  1.34940
H   2.62163  3.84983  1.28657
H   1.92829 -0.36559  1.03010
N   3.95935 -2.04550  0.28446
H   5.76334 -0.54974 -1.07268
H   5.53215  1.83044 -1.64255
H   3.49657  3.12847 -0.95107
C   5.21926 -2.72981  0.01278
C   3.06933 -2.63882  1.28425
H   2.00960 -2.53245  1.00248
H   3.28130 -3.71585  1.35207
H   3.20499 -2.19401  2.29184
H   5.10987 -3.79270  0.27227
H   5.47502 -2.67565 -1.06043
H   6.07332 -2.31672  0.59063

59
E (R = o-NMe2)
C   1.32231  1.91325 -1.00267
C   2.63840  1.36867 -0.98131
C   2.90530  0.05287 -1.50888
C   1.88222 -0.73338 -2.12302
C   0.54746 -0.18049 -2.13448
C   0.26928  1.09646 -1.57510
Ru  1.28871 -0.12060 -0.05633
O   2.45221 -0.46341  1.70147
C   1.54873  0.06921  2.45536
O   0.52194  0.55918  1.84489
C   2.16610 -2.10273 -2.68518
C   0.97162  3.27756 -0.42734
C   0.78929  4.27378 -1.60222
N   0.42818 -1.98587  0.47475
N  -0.84900 -2.43575  0.23083
C  -0.95557 -3.75551  0.57025
C   0.28212 -4.18112  1.04329
C   1.11116 -3.04681  0.96953
C  -1.91658 -1.60333 -0.26012
C  -2.28111 -0.46565  0.47104
C  -3.36251  0.34767  0.02204
C  -4.05679 -0.07017 -1.15417
C  -3.67440 -1.22029 -1.84949
C  -2.59224 -2.00995 -1.42308
C   1.67610  0.08682  3.94935
C   1.97861  3.81330  0.60406
H   2.33766 -2.02865 -3.77431
H   1.31906 -2.78840 -2.52666
H   0.54480 -5.17263  1.40406
H   1.23638 -0.83764  4.36302
H   2.73590  0.12120  4.24153
H   1.13254  0.94445  4.37169
H   3.06660 -2.54685 -2.23324
H  -2.28978 -2.91176 -1.96210
H  -4.23494 -1.51159 -2.74311
N  -3.72618  1.49421  0.70744
H  -4.91267  0.50149 -1.51751
H  -1.91245 -4.26482  0.47752
H  -1.73018 -0.22852  1.38203
H   3.43995  1.90291 -0.46587
H  -0.76810  1.43852 -1.51844
H   3.90376 -0.37783 -1.38171
H  -0.28685 -0.79621 -2.48412
H  -0.00858  3.16129  0.07430
H   2.15789 -2.92428  1.24106
H   0.46161  5.25236 -1.21497
H   1.73989  4.42252 -2.14236
H   0.03531  3.92551 -2.32765
H   1.60104  4.75435  1.03523
H   2.13514  3.10238  1.43173
H   2.95610  4.04047  0.14400
C  -4.97044  2.17886  0.35217
C  -3.15216  1.75767  2.02735
H  -2.04988  1.77926  1.98258
H  -3.49282  2.74381  2.37334
H  -3.45332  1.00177  2.78131
H  -5.07531  3.07491  0.97956
H  -4.95195  2.51108 -0.70035
H  -5.86560  1.54282  0.50197

59
TS(E-F)(R = o-NMe2)
C   2.34463  0.38071 -1.02655
C   2.30620 -0.99498 -1.43227
C   1.18560 -1.53869 -2.14513
C   0.07318 -0.69912 -2.54579
C   0.09287  0.66370 -2.13529
C   1.17948  1.16260 -1.33798
Ru  0.45981 -0.63843 -0.33193
O   1.28204 -1.80949  1.15867
C   0.92439 -1.51280  2.39813
O   0.21910 -0.52885  2.69189
C  -1.08443 -1.27800 -3.31562
C   3.51688  1.00046 -0.27649
C   4.41676  1.75596 -1.28710
N  -1.27177 -1.76944  0.11210
N  -2.48881 -1.15238  0.23007
C  -3.46570 -2.06996  0.50103
C  -2.85747 -3.32103  0.55953
C  -1.48730 -3.08574  0.31573
C  -2.55845  0.26702  0.08750
C  -1.53615  1.01903  0.71505
C  -1.53353  2.44593  0.54959
C  -2.56701  3.03119 -0.24818
C  -3.55635  2.24277 -0.83266
C  -3.56895  0.83859 -0.68566
C   1.43520 -2.48674  3.44629
C   4.33208 -0.00916  0.55162
H  -0.82830 -1.31183 -4.39011
H  -1.99157 -0.66548 -3.20128
H  -3.33787 -4.27424  0.76705
H   0.68024 -3.27796  3.59704
H   2.37272 -2.96714  3.13056
H   1.57238 -1.96421  4.40374
H  -1.30695 -2.30832 -2.99542
H  -4.32671  0.22100 -1.17440
H  -4.33770  2.72569 -1.42752
N  -0.57858  3.22814  1.15996
H  -2.60955  4.11332 -0.38332
H  -4.49379 -1.75439  0.66414
H  -0.91858  0.52784  1.48734
H   3.08430 -1.67953 -1.08407
H   1.09949  2.17290 -0.92027
H   1.16246 -2.60947 -2.37164
H  -0.77843  1.29820 -2.31903
H   3.08651  1.74870  0.41746
H  -0.64860 -3.77844  0.28348
H   5.24067  2.25903 -0.75467
H   4.86224  1.05673 -2.01564
H   3.85546  2.52163 -1.84848
H   5.06699  0.52735  1.17297
H   3.68629 -0.60826  1.21360
H   4.90284 -0.69811 -0.09573
C  -0.69068  4.69001  1.11956
C   0.33480  2.62443  2.13087
H   0.88236  1.77412  1.68379
H   1.06024  3.38075  2.46033
H  -0.19823  2.22807  3.01482
H   0.18240  5.12641  1.62302
H  -0.70077  5.06051  0.08019
H  -1.60347  5.05107  1.63060

59
F (R = o-NMe2)
C   2.44754  0.04328 -1.00587
C   2.12538 -1.32106 -1.35355
C   0.95148 -1.62428 -2.10476
C   0.05505 -0.59131 -2.57782
C   0.34859  0.74421 -2.17925
C   1.52521  1.05479 -1.40224
Ru  0.32845 -0.48874 -0.34709
O   1.07771 -1.09658  1.51041
C   0.46921 -1.03995  2.67770
O  -0.62489 -0.47783  2.90340
C  -1.15918 -0.93129 -3.40400
C   3.70993  0.41832 -0.23934
C   4.76371  0.93695 -1.25219
N  -1.27891 -1.76422  0.09464
N  -2.49950 -1.14840  0.15851
C  -3.48868 -2.05820  0.41611
C  -2.87971 -3.30508  0.51958
C  -1.49951 -3.07461  0.31294
C  -2.50031  0.26296 -0.00508
C  -1.33255  0.91966  0.52210
C  -1.28698  2.36821  0.39599
C  -2.32866  3.02406 -0.33839
C  -3.41217  2.30974 -0.83682
C  -3.52923  0.90652 -0.67385
C   1.23354 -1.74430  3.79332
C   4.28484 -0.71533  0.62907
H  -0.87863 -0.99578 -4.47079
H  -1.94063 -0.16182 -3.30598
H  -3.36504 -4.25440  0.73344
H   1.23523 -2.83197  3.61054
H   2.28455 -1.41517  3.81290
H   0.75582 -1.54039  4.76090
H  -1.58479 -1.90538 -3.11410
H  -4.37806  0.35710 -1.08849
H  -4.19952  2.84926 -1.37262
N  -0.30327  3.10072  1.00017
H  -2.30798  4.10637 -0.47553
H  -4.52323 -1.74467  0.53521
H  -0.97835  0.45280  1.49771
H   2.74244 -2.13791 -0.97293
H   1.68945  2.08595 -1.07449
H   0.69866 -2.67280 -2.29600
H  -0.36134  1.54114 -2.42010
H   3.43818  1.26132  0.42541
H  -0.66531 -3.77350  0.31701
H   5.67046  1.25993 -0.71469
H   5.05593  0.14069 -1.95827
H   4.38950  1.79279 -1.83829
H   5.11284 -0.32547  1.24310
H   3.51701 -1.13614  1.29706
H   4.70329 -1.52785  0.00899
C  -0.34516  4.56897  0.97018
C   0.63955  2.45401  1.91797
H   1.11495  1.58572  1.42782
H   1.41729  3.17630  2.20095
H   0.13470  2.08899  2.83004
H   0.54500  4.95868  1.48104
H  -0.33526  4.94799 -0.06598
H  -1.24123  4.96377  1.48344

51
F1 (R = o-NMe2)
C  -1.62286 -1.62763 -0.19261
C  -0.77086 -2.03758  0.87759
C  -0.73433 -1.27873  2.09502
C  -1.68148 -0.19680  2.25269
C  -2.59118  0.13914  1.21836
C  -2.54634 -0.52265 -0.05050
Ru -0.43028  0.09077  0.40348
N  -0.19315  2.11784  0.03415
N   1.09869  2.47449 -0.23012
C   1.19981  3.82093 -0.42183
C  -0.07951  4.35972 -0.27102
C  -0.91529  3.26408  0.01605
C   2.04078  1.40559 -0.26282
C   1.46899  0.08523 -0.31676
C   2.43615 -0.98436 -0.47808
C   3.82536 -0.71588 -0.29617
C   4.29010  0.58830 -0.14691
C   3.40166  1.68213 -0.15957
C   0.23053 -1.61854  3.20237
C  -3.49752 -0.11612 -1.16820
C  -2.88390 -0.19598 -2.57909
C  -4.78521 -0.97300 -1.06666
H  -0.36365  5.40494 -0.36497
H  -3.77787  0.93817 -0.97848
H   3.77594  2.70360 -0.04991
H   5.36538  0.76947 -0.05751
N   2.03090 -2.27391 -0.81595
H   4.55381 -1.52675 -0.35868
H   2.15087  4.29330 -0.65653
H  -1.98594  3.23511  0.20742
H  -0.04085 -2.83569  0.72276
H  -1.56424 -2.14432 -1.15311
H  -3.24435  1.00890  1.34189
H  -1.64524  0.41134  3.16170
H  -5.51489 -0.64784 -1.82654
H  -4.56429 -2.03982 -1.24431
H  -5.26007 -0.88327 -0.07581
H  -1.94441  0.37746 -2.64701
H  -2.68017 -1.23837 -2.88068
H  -3.59198  0.21574 -3.31639
H   0.53558 -0.71928  3.76064
H  -0.25425 -2.30911  3.91708
H   1.13283 -2.11309  2.81198
C   2.98062 -3.38563 -0.70680
C   1.08465 -2.45008 -1.92786
H   0.49462 -1.53513 -2.06077
H   1.63713 -2.66126 -2.86568
H   0.41284 -3.30443 -1.73340
H   2.41718 -4.33003 -0.77259
H   3.73616 -3.38476 -1.51901
H   3.49594 -3.36047  0.26485

52
G (R = o-NMe2)
C   0.74172 -1.91451  0.63648
C   1.46565 -2.02696 -0.59218
C   2.65406 -1.24007 -0.83447
C   3.04854 -0.29756  0.14672
C   2.23737 -0.11770  1.32315
C   1.13563 -0.98058  1.65618
Ru  0.78879  0.07606 -0.29544
Cl  0.65953  0.75887 -2.61728
C   3.37742 -1.35578 -2.15088
C   0.47303 -0.87311  3.02492
C  -0.97978 -1.37731  3.06440
C  -1.28943  0.23407 -0.24488
C  -1.76639  1.51967  0.11860
C  -3.11048  1.84901  0.36681
C  -4.06330  0.84023  0.21442
C  -3.66377 -0.43624 -0.20884
C  -2.30575 -0.75232 -0.45720
N  -0.75794  2.51066  0.25487
N   0.52701  2.08088  0.10111
C   1.31631  3.17142  0.19526
C   0.52617  4.31848  0.42396
C  -0.79119  3.86300  0.45353
C   1.34065 -1.61230  4.07392
H   0.86652  5.34431  0.54375
H   0.46833  0.20263  3.29125
H  -3.40310  2.85660  0.67764
H  -5.12114  1.04957  0.40215
N  -1.95448 -2.07227 -0.90129
H  -4.43110 -1.19918 -0.36684
H  -1.73130  4.39281  0.58059
H   2.39221  3.07142  0.07263
H   1.10761 -2.70829 -1.36680
H  -0.17575 -2.49662  0.74299
H   2.49250  0.68963  2.02031
H   3.90368  0.35886 -0.03800
H   0.91021 -1.49571  5.08359
H   1.38923 -2.69239  3.84848
H   2.37364 -1.22550  4.09552
H  -1.59994 -0.88310  2.29969
H  -1.03080 -2.46868  2.90119
H  -1.42044 -1.17646  4.05560
H   4.32799 -0.80024 -2.13800
H   3.58565 -2.41216 -2.39186
H   2.74182 -0.93212 -2.95042
C  -2.92657 -3.13047 -0.62996
C  -1.51106 -2.12156 -2.30672
H  -0.78490 -1.31960 -2.50718
H  -1.04256 -3.10216 -2.50945
H  -2.36739 -2.00210 -3.00877
H  -2.44640 -4.10508 -0.82752
H  -3.23735 -3.10238  0.42717
H  -3.84123 -3.08263 -1.26654
 
56
D (R = o-OMe)
C  -2.44217  0.64812  1.62931
C  -1.93791  1.81786  0.96510
C  -0.53030  2.09247  0.92742
C   0.36412  1.14765  1.53554
C  -0.16044 -0.03212  2.15660
C  -1.57456 -0.28887  2.27486
Ru -0.98262  0.01869  0.14144
O  -2.51106 -0.84761 -0.98356
C  -3.64351 -0.22821 -1.28171
O  -4.04913  0.85026 -0.82357
C  -0.05234  3.35050  0.21072
C   1.46700  3.41589 -0.00456
C  -2.10174 -1.51769  2.97340
N  -0.11097 -1.92852 -0.27672
N   1.15739 -2.38431  0.00637
C   1.22364 -3.74525 -0.14703
C  -0.03545 -4.18873 -0.53005
C  -0.82871 -3.02448 -0.60016
C   2.29430 -1.54014  0.24877
C   3.05870 -1.75766  1.40636
C   4.21829 -0.98286  1.59557
C   4.60041 -0.02411  0.65296
C   3.82194  0.17330 -0.51245
C   2.65650 -0.59084 -0.72111
O   4.28175  1.11658 -1.38430
C   3.60637  1.23238 -2.65166
Cl -0.20727  0.72836 -2.04950
C  -0.55041  4.59782  0.98234
C  -4.44884 -0.99794 -2.33444
H  -2.63884  2.42947  0.39439
H   1.44514  1.27084  1.45109
H   0.54569 -0.78677  2.52004
H  -3.50961  0.43139  1.53865
H  -0.53797  3.33492 -0.78353
H   1.83277  2.53166 -0.54850
H   1.72088  4.30903 -0.59975
H   2.01274  3.49391  0.95341
H  -0.26372  5.51500  0.44029
H  -1.64655  4.60128  1.09870
H  -0.10037  4.64574  1.98998
H  -1.40220 -2.36428  2.87828
H  -2.24486 -1.31918  4.05189
H  -3.07416 -1.82445  2.55606
H  -4.01243 -0.79540 -3.32761
H  -5.49422 -0.65737 -2.32893
H  -4.40121 -2.08579 -2.16719
H  -1.87442 -2.87960 -0.86343
H  -0.33808 -5.21127 -0.74342
H   2.17157 -4.26135 -0.01089
H   2.00264 -0.43848 -1.58442
H   5.50295  0.57899  0.78669
H   4.82967 -1.13328  2.49088
H   2.75256 -2.51330  2.13564
H   2.54231  1.50160 -2.52740
H   4.13547  2.02921 -3.19281
H   3.67661  0.28678 -3.22087

62
D OAc (R = o-OMe)
C   3.73909  1.89298 -0.87318
C   2.75354  1.35681 -0.01389
C   2.89133  0.08687  0.54831
C   4.03369 -0.68065  0.23529
C   5.03509 -0.16276 -0.61203
C   4.87416  1.12453 -1.15364
N   1.63604  2.18999  0.32282
N   0.30235  1.82007  0.31022
C  -0.38654  2.94798  0.59403
C   0.48235  4.03914  0.80386
C   1.75609  3.52355  0.62487
Ru -0.78607 -0.00283 -0.21326
O   0.22460 -0.88527  1.39082
C   0.27094 -2.18522  1.63394
C   0.98558 -2.48938  2.95627
C  -2.21730  0.51025 -1.82036
C  -2.60880 -0.76774 -1.26682
C  -1.63076 -1.80150 -1.18055
C  -0.28510 -1.58239 -1.65337
C   0.10143 -0.35371 -2.26169
C  -0.88799  0.70263 -2.28986
C  -4.03916 -0.95957 -0.78070
C  -4.92345 -1.32328 -1.99986
C   1.47548 -0.15576 -2.84975
O  -1.96603  0.46381  1.46596
C  -2.97619  1.29950  1.51214
C  -3.62934  1.34442  2.89848
C  -4.18788 -1.99817  0.34493
O  -3.38259  2.04115  0.58981
O  -0.15723 -3.09916  0.91058
H  -2.91149  1.35169 -1.76883
H  -1.83754 -2.72749 -0.64486
H   0.45785 -2.36377 -1.47456
H  -0.58169  1.70148 -2.62008
H  -4.37081  0.02258 -0.39914
H  -3.50622 -1.77703  1.18139
H  -5.22344 -1.98864  0.72508
H  -3.98090 -3.02270 -0.01164
H  -5.97938 -1.40434 -1.69003
H  -4.85977 -0.56049 -2.79441
H  -4.62001 -2.29324 -2.43229
H   2.22753 -0.77637 -2.33847
H   1.46663 -0.44060 -3.91875
H   1.79920  0.89466 -2.78625
H  -3.67750  0.34125  3.34892
H  -4.63440  1.78483  2.82566
H  -3.01578  1.97580  3.56454
H   0.68066 -1.78294  3.74366
H   0.77222 -3.52310  3.26437
H   2.07471 -2.38214  2.80791
H  -1.47824  2.91037  0.59595
H   0.21198  5.05983  1.06344
H   2.74268  3.97182  0.71611
H   2.10565 -0.31434  1.19809
O   4.07701 -1.91690  0.82450
H   5.92858 -0.74319 -0.85264
H   5.64627  1.52559 -1.81797
H   3.60349  2.88125 -1.32092
C   5.22126 -2.73564  0.56849
H   5.05315 -3.66566  1.12924
H   5.32060 -2.97173 -0.50796
H   6.15297 -2.25560  0.92368

55
E (R = o-OMe)
C   2.50987  0.36706  0.46977
C   1.84103  1.59311  0.38153
C   2.27655  2.62175 -0.47633
C   3.41889  2.39519 -1.25656
C   4.10466  1.17038 -1.20465
C   3.64473  0.14932 -0.34393
N   0.70517  1.84468  1.22367
N  -0.38814  1.01400  1.30974
C  -1.20348  1.56771  2.23957
C  -0.64389  2.75312  2.75213
C   0.56971  2.89604  2.08838
Ru -0.89215 -0.65918  0.09446
O   0.22014 -1.79018  1.54726
C  -0.80518 -1.84541  2.32902
C  -0.74135 -2.47555  3.68727
C  -1.40478 -2.23869 -1.35460
C  -2.49099 -1.31986 -1.21894
C  -2.34438  0.09741 -1.44646
C  -1.02179  0.55310 -1.75154
C   0.09058 -0.34278 -1.86817
C  -0.08394 -1.75333 -1.65605
C  -3.56106  1.01025 -1.35978
C  -4.36571  0.89532 -2.67989
C   1.09076 -2.69443 -1.69267
O  -1.88707 -1.30197  1.87607
C  -3.22847  2.47841 -1.04184
H  -1.06055  3.40875  3.51288
H  -0.48486 -1.70505  4.43534
H  -1.71913 -2.90134  3.95666
H   0.03747 -3.25145  3.71224
H  -4.19571  0.61462 -0.54278
H   1.73214  3.56855 -0.52809
H   3.78029  3.18196 -1.92545
O   4.21743 -1.08350 -0.22071
H   4.98939  1.02192 -1.82741
H   1.36688  3.63031  2.18316
H   2.17502 -0.41703  1.15400
H  -1.55329 -3.29602 -1.11854
H   1.09304  0.05802 -2.03559
H  -3.45473 -1.69423 -0.85631
H  -0.83007  1.62802 -1.81158
H  -5.28735  1.49641 -2.61326
H  -3.77589  1.27001 -3.53421
H  -4.65534 -0.14648 -2.89616
H  -4.16131  3.04782 -0.90193
H  -2.63089  2.57631 -0.12004
H  -2.67987  2.96161 -1.86958
H   0.91059 -3.58412 -1.07036
H   1.24977 -3.03356 -2.73287
H   2.01495 -2.20655 -1.34604
H  -2.14367  1.07561  2.48046
C   5.45100 -1.32516 -0.92108
H   5.75497 -2.34182 -0.63818
H   5.31138 -1.27439 -2.01634
H   6.23154 -0.60728 -0.61219

55
TS(E-F) (R = o-OMe)
C   1.22277 -1.29495  0.25099
C   1.88947 -0.62650  1.29746
C   3.28911 -0.59992  1.39753
C   4.03377 -1.27932  0.42104
C   3.41223 -1.93620 -0.65237
C   2.00427 -1.93505 -0.75066
N   1.08934  0.07266  2.24153
N  -0.10155  0.62101  1.83715
C  -0.63536  1.21491  2.92294
C   0.22208  1.06546  4.03474
C   1.30792  0.33330  3.56893
Ru -0.87047  0.26142 -0.09808
O  -2.41059 -0.55047  1.08758
C  -2.41350 -1.85701  0.95118
C  -3.47711 -2.60379  1.73273
C  -2.38691  1.51263 -0.96260
C  -1.26175  2.31688 -0.58547
C   0.06171  2.07928 -1.12719
C   0.21208  0.93253 -1.95080
C  -0.91404  0.09226 -2.29528
C  -2.23722  0.38953 -1.86524
C   1.19763  3.02478 -0.76488
C   0.98782  4.35862 -1.52923
C  -3.41190 -0.48018 -2.22469
C   2.60307  2.45875 -1.02434
O  -1.57565 -2.44632  0.22742
H   0.06270  1.43069  5.04644
H  -2.99339 -3.14038  2.56645
H  -4.24095 -1.92668  2.13950
H  -3.94420 -3.36149  1.08498
H   1.09985  3.23966  0.31762
H   3.78640 -0.04297  2.19544
H   5.12605 -1.27611  0.48309
O   1.30201 -2.53698 -1.74678
H   4.02462 -2.44484 -1.39965
H   2.19463 -0.04433  4.07268
H   0.15325 -1.62552  0.32896
H  -3.35554  1.68743 -0.48476
H  -0.72569 -0.84194 -2.83182
H  -1.40155  3.11588  0.15065
H   1.20985  0.62713 -2.27245
H   1.76047  5.08575 -1.23072
H   1.06852  4.20340 -2.61864
H   0.00256  4.80773 -1.32051
H   3.36139  3.17033 -0.66007
H   2.76693  1.49766 -0.50915
H   2.78829  2.31555 -2.10342
H  -4.12170 -0.55417 -1.38600
H  -3.94959 -0.03871 -3.08318
H  -3.08824 -1.49385 -2.50378
H  -1.60942  1.69406  2.85238
C   2.01869 -3.38913 -2.66260
H   1.25014 -3.84058 -3.30370
H   2.72475 -2.80951 -3.28405
H   2.56058 -4.18341 -2.12062

55
F (R = o-OMe)
C  -0.94103 -0.85826 -0.38286
C  -1.38314 -1.64569  0.71727
C  -2.20099 -2.78180  0.61416
C  -2.61363 -3.16892 -0.66568
C  -2.21957 -2.44100 -1.79833
C  -1.38649 -1.30788 -1.66380
N  -0.93193 -1.18078  1.98073
N  -0.06899 -0.11645  1.95871
C   0.18935  0.19673  3.24676
C  -0.50860 -0.67847  4.10644
C  -1.21259 -1.54129  3.27023
Ru  0.44076  0.64604  0.10156
O  -1.05758  2.15766  0.53522
C  -2.30326  2.16535  0.35508
C  -3.13521  3.36842  0.70064
C   2.19893  2.13087  0.25136
C   2.58520  0.82283  0.64839
C   2.41823 -0.33355 -0.20599
C   1.76932 -0.10957 -1.46392
C   1.33789  1.19759 -1.87023
C   1.53427  2.32298 -1.00869
C   2.96272 -1.68557  0.23880
C   4.49419 -1.71135  0.00191
C   1.03661  3.68948 -1.40272
C   2.28041 -2.89240 -0.42832
O  -2.97609  1.14593 -0.14582
H  -0.50102 -0.68288  5.19379
H  -3.91479  3.08213  1.42547
H  -2.50532  4.16283  1.11939
H  -3.65229  3.73096 -0.20320
H   2.78973 -1.75240  1.33100
H  -2.50487 -3.35345  1.49500
H  -3.25183 -4.04874 -0.78698
O  -0.97430 -0.56291 -2.74325
H  -2.55737 -2.76872 -2.78366
H  -1.88596 -2.36450  3.49505
H  -2.31510  0.39563 -0.31923
H   2.31907  2.97354  0.93761
H   0.79474  1.31855 -2.80836
H   3.00122  0.67121  1.65105
H   1.53978 -0.95805 -2.11123
H   4.91978 -2.65557  0.37969
H   4.72582 -1.64112 -1.07494
H   5.00608 -0.87982  0.51475
H   2.65318 -3.82601  0.02314
H   1.18520 -2.86511 -0.30519
H   2.50968 -2.94428 -1.50723
H   0.65982  4.24700 -0.53148
H   1.87132  4.26839 -1.83816
H   0.23934  3.62724 -2.15895
H   0.84858  1.02940  3.48289
C  -1.48426 -0.91701 -4.04131
H  -1.06546 -0.17578 -4.73611
H  -1.15545 -1.92738 -4.34444
H  -2.58722 -0.86253 -4.06895

47
F1 (R = o-OMe)
C   1.88851  1.22771  0.15288
C   1.54297  1.09886  1.52441
C   1.62207 -0.18382  2.18582
C   2.21067 -1.28862  1.46852
C   2.55469 -1.15805  0.10462
C   2.32886  0.07865 -0.60609
Ru  0.42005 -0.38231  0.36689
N  -0.77240 -2.00559 -0.12091
N  -2.07015 -1.69163 -0.42881
C  -2.77480 -2.81735 -0.73157
C  -1.90533 -3.90534 -0.61685
C  -0.67062 -3.35359 -0.23517
C  -2.41494 -0.30744 -0.37184
C  -1.34266  0.56205 -0.00031
C  -1.68905  1.95103  0.06024
C  -2.99731  2.40334 -0.23076
C  -3.99071  1.48596 -0.58828
C  -3.71510  0.10967 -0.66446
C   1.16944 -0.34233  3.61446
C   2.65899  0.16137 -2.08999
C   1.77479  1.14232 -2.88138
C   4.16286  0.50972 -2.24230
H  -2.14250 -4.95237 -0.78852
H   2.50195 -0.85317 -2.50481
H  -4.50312 -0.59455 -0.94370
H  -4.99930  1.84554 -0.81187
O  -0.68816  2.80906  0.41507
H  -3.24822  3.46461 -0.18140
H  -3.82701 -2.77605 -1.00342
H   0.28077 -3.84307 -0.03661
H   1.08378  1.94190  2.04504
H   1.68738  2.17005 -0.35893
H   2.88332 -2.03680 -0.45943
H   2.27235 -2.26595  1.95694
H   4.43978  0.50834 -3.30939
H   4.37804  1.51317 -1.83653
H   4.80927 -0.21583 -1.72136
H   0.70216  0.93739 -2.72756
H   1.97343  2.19147 -2.60170
H   1.99168  1.05054 -3.95784
H   0.83148 -1.36965  3.82186
H   2.01387 -0.12152  4.29414
H   0.35230  0.35434  3.85754
C  -0.98701  4.21706  0.49545
H  -0.04713  4.70054  0.79495
H  -1.30893  4.61455 -0.48301
H  -1.76228  4.41874  1.25526

48
G (R = o-OMe)
C   1.44869 -1.58400  0.42472
C   1.94732 -1.43119 -0.90904
C   2.71691 -0.26763 -1.28155
C   2.91393  0.75324 -0.31511
C   2.30532  0.62687  0.98250
C   1.65242 -0.57566  1.42778
Ru  0.63068  0.28054 -0.38108
Cl -0.09369  0.88990 -2.60708
C   3.19885 -0.10863 -2.70004
C   1.21986 -0.71717  2.88228
C   0.01791 -1.65478  3.09294
C  -1.31710 -0.36401 -0.14204
C  -2.24107  0.61411  0.29026
C  -3.61426  0.39119  0.50155
C  -4.10832 -0.88929  0.24400
C  -3.25082 -1.90149 -0.22194
C  -1.87930 -1.63849 -0.42114
N  -1.67356  1.90211  0.47480
N  -0.33478  2.00605  0.22240
C  -0.01146  3.30600  0.38419
C  -1.15465  4.04603  0.75641
C  -2.19701  3.12159  0.80248
C   2.42892 -1.16647  3.73961
H  -1.21629  5.11239  0.96041
H   0.92408  0.29518  3.22266
H  -4.27891  1.19072  0.84190
H  -5.16971 -1.10764  0.39675
O  -1.00827 -2.60176 -0.89765
H  -3.66400 -2.89167 -0.42890
H  -3.25330  3.24035  1.02824
H   1.01014  3.63418  0.20693
H   1.71075 -2.18632 -1.66141
H   0.84344 -2.46322  0.65138
H   2.37218  1.46956  1.68141
H   3.43406  1.67435 -0.59235
H   2.15160 -1.21370  4.80696
H   2.77233 -2.17054  3.43352
H   3.28099 -0.47318  3.63753
H  -0.83398 -1.36467  2.45682
H   0.27882 -2.70391  2.86600
H  -0.30507 -1.62244  4.14726
H   2.32606  0.05949 -3.35804
H   3.87640  0.75342 -2.80068
H   3.72467 -1.01746 -3.03876
C  -1.56646 -3.84368 -1.32608
H  -0.72677 -4.42568 -1.73420
H  -2.02243 -4.40681 -0.48802
H  -2.32591 -3.69687 -2.11702
 
55
D (R = o-Me)
C  -2.17484  0.43234  1.79788
C  -2.01253  1.61627  0.99611
C  -0.71110  2.13679  0.70799
C   0.43359  1.42672  1.21507
C   0.25041  0.23666  1.98745
C  -1.05534 -0.26632  2.34451
Ru -0.85391 -0.03983  0.12653
O  -2.37076 -1.15670 -0.77567
C  -3.62614 -0.75681 -0.90136
O  -4.15165  0.24027 -0.38309
C  -0.60348  3.39671 -0.14421
C   0.80595  3.67662 -0.68693
C  -1.22004 -1.50695  3.18709
N   0.21642 -1.88634 -0.29397
N   1.55556 -2.17695 -0.14868
C   1.77505 -3.52062 -0.31872
C   0.54988 -4.12054 -0.57417
C  -0.38584 -3.06574 -0.55190
C   2.60506 -1.21075  0.01295
C   3.52167 -1.39610  1.06306
C   4.61363 -0.52033  1.16982
C   4.78011  0.51659  0.24074
C   3.86259  0.70068 -0.81742
C   2.76339 -0.17411 -0.92237
C   4.08152  1.78514 -1.85144
Cl -0.38936  0.57637 -2.17453
C  -1.13352  4.60301  0.67026
C  -4.42268 -1.67996 -1.83077
H  -2.89740  2.03710  0.51573
H   1.44403  1.73621  0.94320
H   1.13624 -0.33741  2.27992
H  -3.18117  0.01759  1.89737
H  -1.27370  3.23652 -1.00973
H   1.17163  2.82054 -1.27499
H   0.78096  4.55951 -1.34773
H   1.52172  3.89548  0.12666
H  -1.12174  5.51341  0.04706
H  -2.16712  4.44230  1.01864
H  -0.50076  4.79110  1.55601
H  -0.40190 -2.22417  3.01002
H  -1.21320 -1.24828  4.26231
H  -2.17486 -2.01117  2.96845
H  -4.15374 -1.44636 -2.87519
H  -5.50030 -1.51161 -1.69257
H  -4.17776 -2.73991 -1.65612
H  -1.46206 -3.05389 -0.71076
H   0.35759 -5.17355 -0.76595
H   2.78889 -3.91356 -0.28558
H   2.01541 -0.05049 -1.71503
H   5.63882  1.19172  0.33075
H   5.33381 -0.64884  1.98420
H   3.37602 -2.21075  1.77958
H   4.37254  2.73982 -1.38124
H   4.89499  1.50544 -2.54559
H   3.17524  1.95594 -2.45274

61
D OAc (R = o-Me)
C   4.12541  1.24053 -0.75852
C   3.03322  0.89026  0.06055
C   2.94059 -0.38469  0.63343
C   3.93344 -1.35308  0.37611
C   5.02613 -0.99888 -0.44204
C   5.12565  0.28812 -0.99496
N   2.04034  1.89180  0.32421
N   0.67123  1.72913  0.19620
C   0.14268  2.96089  0.36666
C   1.14843  3.91793  0.61529
C   2.33763  3.20643  0.58103
Ru -0.62111  0.02646 -0.21989
O   0.06300 -0.74779  1.60663
C   0.16339 -2.02597  1.91593
C   0.35774 -2.23209  3.42346
C  -2.00553  0.38822 -1.89420
C  -2.41304 -0.83124 -1.22289
C  -1.43788 -1.85123 -1.03215
C  -0.08624 -1.68769 -1.51559
C   0.30737 -0.51415 -2.21611
C  -0.67527  0.53864 -2.36631
C  -3.84728 -0.95734 -0.72616
C  -4.72775 -1.48267 -1.88713
C   1.68929 -0.36657 -2.79987
O  -1.86640  0.86985  1.25655
C  -2.76666  1.81082  1.09190
C  -3.54015  2.10122  2.38420
C  -4.00389 -1.82569  0.53428
O  -2.98814  2.46980  0.05245
O   0.11976 -2.99501  1.13444
H  -2.69007  1.23899 -1.91836
H  -1.65533 -2.72743 -0.42043
H   0.64953 -2.45470 -1.26555
H  -0.36545  1.50039 -2.78863
H  -4.18269  0.06817 -0.48509
H  -3.35114 -1.46435  1.34475
H  -5.04923 -1.78812  0.88485
H  -3.76561 -2.88546  0.33551
H  -5.78674 -1.51168 -1.57868
H  -4.65108 -0.84056 -2.78099
H  -4.42843 -2.50583 -2.17553
H   2.42842 -0.97596 -2.25811
H   1.67642 -0.69998 -3.85464
H   2.02691  0.68141 -2.78719
H  -3.82685  1.16650  2.89073
H  -4.43035  2.70696  2.16156
H  -2.89022  2.66206  3.07783
H  -0.58467 -1.99310  3.94490
H   0.63236 -3.27618  3.63109
H   1.12554 -1.54827  3.82001
H  -0.93645  3.08841  0.26470
H   1.01815  4.98036  0.80644
H   3.37037  3.50729  0.74138
H   2.07882 -0.60658  1.26805
C   3.82910 -2.72905  0.99930
H   5.80690 -1.73999 -0.64724
H   5.97734  0.54636 -1.63259
H   4.17280  2.23155 -1.21985
H   4.43709 -3.46619  0.44962
H   4.19396 -2.71666  2.04293
H   2.78353 -3.07956  1.02282

54
E (R = o-Me)
C   2.85835  0.04187  0.27022
C   2.22174  1.29261  0.34680
C   2.61311  2.37008 -0.46505
C   3.66313  2.17432 -1.37667
C   4.30068  0.92782 -1.46568
C   3.91531 -0.15354 -0.64144
N   1.18887  1.50922  1.32356
N   0.04550  0.75001  1.41170
C  -0.61679  1.19932  2.50532
C   0.09250  2.24658  3.12263
C   1.23668  2.41298  2.34939
Ru -0.75265 -0.61429 -0.01197
O   0.40376 -2.09500  1.03570
C  -0.52124 -2.22404  1.92651
C  -0.36301 -3.11413  3.12192
C  -1.44924 -1.84530 -1.70231
C  -2.51012 -1.02010 -1.22706
C  -2.39697  0.41889 -1.14153
C  -1.13155  0.97604 -1.50204
C  -0.04004  0.16475 -1.96429
C  -0.18099 -1.25801 -2.05942
C  -3.59267  1.24509 -0.68519
C  -4.58715  1.37660 -1.86740
C   0.97321 -2.12941 -2.47586
O  -1.58716 -1.51803  1.73604
C  -3.22553  2.62612 -0.11566
H  -0.18377  2.79755  4.01837
H   0.05015 -2.52831  3.96166
H  -1.34032 -3.51218  3.43245
H   0.33362 -3.93512  2.89864
H  -4.09338  0.66286  0.11299
H   2.10435  3.33554 -0.38433
H   3.98294  2.99992 -2.01956
C   4.65555 -1.47262 -0.69526
H   5.12169  0.79174 -2.17792
H   2.09947  3.06646  2.46070
H   2.53200 -0.77157  0.92573
H  -1.56032 -2.93324 -1.69579
H   0.93024  0.62532 -2.16624
H  -3.41655 -1.49754 -0.83899
H  -0.95616  2.04314 -1.34039
H  -5.49262  1.91278 -1.53927
H  -4.13679  1.94534 -2.69908
H  -4.89853  0.39269 -2.25601
H  -4.12896  3.11546  0.28210
H  -2.49144  2.55310  0.70440
H  -2.81627  3.29353 -0.89451
H   0.96883 -3.08722 -1.93265
H   0.88912 -2.35225 -3.55532
H   1.93583 -1.62560 -2.30358
H  -1.56450  0.73888  2.77752
H   4.04817 -2.29860 -0.29269
H   4.95500 -1.72784 -1.72505
H   5.58183 -1.42204 -0.09499

54
TS(E-F) (R = o-Me)
C   0.95403 -1.44837 -0.83968
C   1.85902 -1.52650  0.24359
C   3.22945 -1.73565  0.04087
C   3.69324 -1.88041 -1.27736
C   2.80917 -1.79668 -2.36323
C   1.42845 -1.57978 -2.16791
N   1.34150 -1.35445  1.55633
N   0.24560 -0.55226  1.74307
C  -0.04200 -0.59733  3.05921
C   0.88370 -1.42290  3.73344
C   1.74760 -1.89119  2.74998
Ru -0.73711  0.33097  0.10536
O  -2.28779 -0.86226  0.87521
C  -2.64860 -1.77045 -0.00584
C  -3.78117 -2.68424  0.42336
C  -1.95288  2.05344  0.50513
C  -0.60139  2.31773  0.90641
C   0.50323  2.25556 -0.02798
C   0.19221  1.77937 -1.32930
C  -1.16613  1.49467 -1.73953
C  -2.26517  1.67226 -0.85772
C   1.89975  2.65367  0.42816
C   1.94320  4.19677  0.58398
C  -3.68025  1.37068 -1.26942
C   3.03034  2.16439 -0.49142
O  -2.07978 -1.88465 -1.11693
H   0.90851 -1.65873  4.79460
H  -3.36598 -3.68266  0.64218
H  -4.29790 -2.31008  1.31795
H  -4.49235 -2.80208 -0.40855
H   2.04691  2.21130  1.43331
H   3.92401 -1.76139  0.88507
H   4.75968 -2.04915 -1.45426
C   0.47740 -1.54487 -3.34265
H   3.19131 -1.92163 -3.38186
H   2.59020 -2.57723  2.79565
H  -0.15126 -1.57943 -0.69279
H  -2.74979  2.06212  1.25472
H  -1.34388  1.06535 -2.72937
H  -0.39550  2.54415  1.95836
H   1.00365  1.56682 -2.02943
H   2.92533  4.50503  0.97787
H   1.79552  4.69384 -0.38994
H   1.16988  4.56743  1.27730
H   4.00520  2.42776 -0.05065
H   3.00975  1.07132 -0.63424
H   2.98398  2.65001 -1.48204
H  -4.23949  0.89833 -0.44673
H  -4.19504  2.31360 -1.52839
H  -3.71172  0.70784 -2.14665
H  -0.90451 -0.05691  3.44329
H  -0.56934 -1.62663 -3.01431
H   0.59682 -0.60929 -3.92029
H   0.69037 -2.37119 -4.04100

54
F (R = o-Me)
C  -0.83413 -0.87915 -0.80369
C  -1.20498 -1.91198  0.11228
C  -1.80890 -3.12217 -0.25532
C  -2.09341 -3.32869 -1.61075
C  -1.79774 -2.32724 -2.54443
C  -1.17737 -1.11157 -2.17182
N  -0.94617 -1.61515  1.47656
N  -0.32087 -0.42186  1.72093
C  -0.24952 -0.28956  3.06390
C  -0.83388 -1.41118  3.68965
C  -1.26830 -2.23421  2.65320
Ru  0.30261  0.66390  0.07693
O  -1.38694  1.95532  0.47576
C  -2.62073  1.81290  0.26911
C  -3.60894  2.86348  0.69041
C   1.88009  2.21939  0.73809
C   2.32143  0.88779  0.96645
C   2.39174 -0.10682 -0.08151
C   1.91430  0.29545 -1.37084
C   1.43193  1.62348 -1.61726
C   1.39197  2.58860 -0.55937
C   3.00092 -1.47290  0.21180
C   4.54357 -1.33161  0.26642
C   0.83901  3.96941 -0.79888
C   2.58430 -2.57676 -0.77566
O  -3.14787  0.75922 -0.32728
H  -0.92970 -1.59766  4.75665
H  -4.35067  2.41811  1.37367
H  -3.09555  3.69748  1.18439
H  -4.16090  3.22657 -0.19229
H   2.65377 -1.76419  1.22277
H  -2.05760 -3.88509  0.48824
H  -2.56514 -4.26135 -1.93271
C  -0.93485 -0.08353 -3.25930
H  -2.05537 -2.48365 -3.59769
H  -1.78353 -3.19128  2.66849
H  -2.39574  0.12787 -0.57733
H   1.82411  2.93188  1.56544
H   1.06156  1.89645 -2.60718
H   2.59665  0.58655  1.98373
H   1.88010 -0.44066 -2.17762
H   5.00179 -2.29533  0.54306
H   4.94553 -1.03464 -0.71764
H   4.86474 -0.57925  1.00619
H   2.97908 -3.54737 -0.43454
H   1.48865 -2.66428 -0.86032
H   3.00037 -2.39924 -1.78306
H   0.27627  4.33316  0.07455
H   1.67512  4.66988 -0.97678
H   0.18256  3.99764 -1.68181
H   0.20497  0.59717  3.50084
H  -1.07649  0.94350 -2.88657
H   0.09089 -0.14943 -3.66635
H  -1.62161 -0.24029 -4.10624

46
F1 (R = o-Me)
C  -1.96867 -1.30326 -0.01700
C  -1.71702 -1.35073  1.37818
C  -1.70792 -0.13785  2.16091
C  -2.15350  1.08413  1.53653
C  -2.41978  1.12393  0.15101
C  -2.24490 -0.04589 -0.67722
Ru -0.37636  0.14727  0.43915
N   0.82892  1.76341  0.01755
N   2.11892  1.46009 -0.31590
C   2.82799  2.59686 -0.55973
C   1.96575  3.68244 -0.37617
C   0.73140  3.11788 -0.01813
C   2.45844  0.07353 -0.31759
C   1.39480 -0.82859  0.02203
C   1.75813 -2.21650  0.03746
C   3.07700 -2.60891 -0.28014
C   4.06842 -1.67904 -0.61584
C   3.76425 -0.31085 -0.63379
C  -1.33264 -0.16571  3.61990
C  -2.48625  0.04800 -2.17732
C  -1.64059 -0.92793 -3.01607
C  -4.00210 -0.14467 -2.44546
H   2.20819  4.73611 -0.49036
H  -2.21748  1.07969 -2.47596
H   4.53534  0.42192 -0.88803
H   5.08002 -2.01494 -0.86136
C   0.79170 -3.31792  0.41106
H   3.32939 -3.67428 -0.26251
H   3.87790  2.56640 -0.84130
H  -0.21524  3.60074  0.21536
H  -1.42322 -2.29050  1.85035
H  -1.86804 -2.20859 -0.61929
H  -2.63315  2.08216 -0.33366
H  -2.16048  2.00792  2.12296
H  -4.20903 -0.01368 -3.52027
H  -4.32823 -1.15907 -2.15832
H  -4.61589  0.58283 -1.88897
H  -0.56651 -0.84222 -2.78138
H  -1.94937 -1.97676 -2.86329
H  -1.77688 -0.70867 -4.08723
H  -0.90978  0.79656  3.94819
H  -2.23623 -0.36138  4.22743
H  -0.60478 -0.96321  3.83509
H   1.25464 -4.30790  0.27966
H   0.48705 -3.23699  1.46874
H  -0.12025 -3.29385 -0.20560

47
G (R = o-Me)
C  -1.55623  1.31767 -0.94368
C  -2.22146  0.15825 -1.45660
C  -2.85349 -0.78706 -0.56567
C  -2.75932 -0.56693  0.83206
C  -1.98913  0.54494  1.32181
C  -1.45661  1.57176  0.46615
Ru -0.59310 -0.43981 -0.04482
Cl -0.09942 -2.62955 -0.93318
C  -3.50619 -2.02436 -1.12474
C  -0.84213  2.83032  1.06739
C   0.20320  3.51149  0.16616
C   1.27435  0.06318 -0.79039
C   2.33140 -0.00530  0.15462
C   3.66042  0.36443 -0.10563
C   3.97862  0.79124 -1.39925
C   2.98509  0.78829 -2.39037
C   1.65057  0.41350 -2.11717
N   1.95877 -0.54758  1.41288
N   0.64844 -0.91293  1.53361
C   0.51940 -1.50227  2.74090
C   1.76300 -1.50862  3.40921
C   2.65905 -0.89560  2.53438
C  -1.96697  3.82143  1.45616
H   1.98354 -1.91313  4.39424
H  -0.33368  2.51660  2.00078
H   4.43077  0.30491  0.67008
H   5.00249  1.09242 -1.64139
C   0.67723  0.32885 -3.27617
H   3.25163  1.06738 -3.41693
H   3.72495 -0.70092  2.61750
H  -0.44554 -1.90021  3.04642
H  -2.24173 -0.02479 -2.53351
H  -1.08196  2.00902 -1.64434
H  -1.82713  0.63770  2.40257
H  -3.17664 -1.29790  1.53004
H  -1.54405  4.71293  1.95066
H  -2.51623  4.15942  0.55961
H  -2.69589  3.36149  2.14479
H   0.98373  2.80258 -0.15457
H  -0.26276  3.94723 -0.73591
H   0.68654  4.34018  0.71052
H  -2.72001 -2.70359 -1.50438
H  -4.07952 -2.56009 -0.35240
H  -4.18224 -1.77000 -1.95850
H   1.21769  0.32293 -4.23731
H   0.08435 -0.59775 -3.20274
H  -0.02723  1.18008 -3.30979
 
52
D (R = o-F)
C  -2.17199  0.56408  1.77291
C  -1.93411  1.71095  0.93912
C  -0.59951  2.15670  0.66490
C   0.49307  1.40401  1.21575
C   0.23289  0.23852  2.00665
C  -1.10184 -0.18200  2.35791
Ru -0.85586 -0.02641  0.13756
O  -2.40766 -1.14769 -0.69370
C  -3.64193 -0.69734 -0.86377
O  -4.12076  0.35812 -0.42335
C  -0.40584  3.38081 -0.22340
C   1.03562  3.59442 -0.70986
C  -1.34980 -1.38655  3.23175
N   0.18479 -1.89695 -0.26982
N   1.52460 -2.20443 -0.16436
C   1.72234 -3.55317 -0.32972
C   0.48262 -4.13793 -0.54138
C  -0.43884 -3.07043 -0.49830
C   2.58516 -1.25121 -0.03331
C   3.57276 -1.48407  0.94392
C   4.67425 -0.61754  1.02462
C   4.78796  0.47599  0.15285
C   3.78051  0.67535 -0.80096
C   2.67290 -0.16950 -0.92496
F   3.88787  1.72676 -1.64926
Cl -0.43139  0.52442 -2.18396
C  -0.92619  4.63372  0.52474
C  -4.47401 -1.64485 -1.73503
H  -2.78685  2.16256  0.42948
H   1.52290  1.66069  0.96386
H   1.08137 -0.37602  2.32807
H  -3.20074  0.20625  1.86420
H  -1.04284  3.21296 -1.11238
H   1.41062  2.71913 -1.26138
H   1.07006  4.45968 -1.39303
H   1.72132  3.81476  0.12891
H  -0.85503  5.51907 -0.12959
H  -1.97873  4.52302  0.83355
H  -0.32457  4.83275  1.42958
H  -0.55732 -2.14270  3.10753
H  -1.37082 -1.09420  4.29811
H  -2.31689 -1.85730  2.99313
H  -4.19803 -1.48500 -2.79146
H  -5.54410 -1.42632 -1.60911
H  -4.27035 -2.70079 -1.49552
H  -1.51930 -3.04585 -0.62453
H   0.27103 -5.18954 -0.71984
H   2.73132 -3.95964 -0.32811
H   1.88878  0.01633 -1.67102
H   5.63492  1.16537  0.19848
H   5.44705 -0.79158  1.77933
H   3.47244 -2.33103  1.62886

58
D OAc (R = o-F)
C   4.12675  1.27184 -0.84572
C   3.04916  0.92486 -0.00388
C   2.99913 -0.32071  0.63685
C   4.04814 -1.21323  0.40078
C   5.14253 -0.90485 -0.41692
C   5.17091  0.35471 -1.03597
N   2.03460  1.90526  0.23424
N   0.66803  1.68107  0.23606
C   0.10626  2.89575  0.42441
C   1.08857  3.89967  0.56009
C   2.29908  3.23796  0.43592
Ru -0.62785 -0.03288 -0.20057
O   0.26442 -0.96061  1.45056
C   0.15373 -2.24665  1.74951
C   0.87163 -2.58954  3.06024
C  -1.96907  0.57674 -1.85097
C  -2.52617 -0.61212 -1.24396
C  -1.68757 -1.75521 -1.09197
C  -0.32118 -1.73332 -1.55537
C   0.22480 -0.59549 -2.21580
C  -0.62176  0.57491 -2.30931
C  -3.97583 -0.59753 -0.77804
C  -4.88004 -0.89473 -2.00102
C   1.62004 -0.60199 -2.78800
O  -1.74030  0.66012  1.44173
C  -2.64807  1.60760  1.43635
C  -3.29602  1.79832  2.81221
C  -4.27767 -1.56106  0.38304
O  -2.96265  2.34169  0.47293
O  -0.40983 -3.12446  1.07749
H  -2.55132  1.50061 -1.85239
H  -2.01511 -2.62010 -0.51620
H   0.31339 -2.59419 -1.32957
H  -0.18787  1.50926 -2.68265
H  -4.18316  0.43426 -0.44247
H  -3.59573 -1.39097  1.23113
H  -5.31293 -1.40814  0.73198
H  -4.19112 -2.61753  0.07336
H  -5.94222 -0.82603 -1.71045
H  -4.70557 -0.18017 -2.82327
H  -4.69812 -1.91282 -2.38859
H   2.28250 -1.28195 -2.23026
H   1.58973 -0.94342 -3.83972
H   2.07036  0.40287 -2.77659
H  -3.46722  0.83114  3.30904
H  -4.24001  2.35277  2.70863
H  -2.61315  2.38189  3.45391
H   0.70854 -1.81068  3.82084
H   0.52551 -3.56570  3.42889
H   1.95722 -2.65348  2.86695
H  -0.98354  2.97687  0.41629
H   0.92989  4.96031  0.73930
H   3.32769  3.58292  0.51058
H   2.14269 -0.58482  1.27038
F   4.00700 -2.42787  1.00540
H   5.94137 -1.63723 -0.55810
H   6.00969  0.61885 -1.68709
H   4.13556  2.23902 -1.35589

51
E (R = o-F)
C   2.71885 -0.08998  0.18178
C   2.25299  1.21664  0.40447
C   2.78449  2.31954 -0.28792
C   3.80806  2.10466 -1.22588
C   4.27793  0.80910 -1.49125
C   3.71687 -0.26240 -0.78339
N   1.23428  1.44521  1.38674
N   0.05213  0.74092  1.43773
C  -0.60556  1.20109  2.52860
C   0.14263  2.20007  3.18040
C   1.30709  2.32632  2.43196
Ru -0.76441 -0.61686  0.00956
O  -1.64923 -1.48070  1.75531
C  -0.60334 -2.20709  1.97436
C  -0.48400 -3.08747  3.18057
C  -1.59963 -1.83757 -1.62360
C  -2.55355 -0.86175 -1.19932
C  -2.26821  0.55239 -1.19034
C  -0.93880  0.92888 -1.56508
C   0.04442 -0.03087 -1.97310
C  -0.26997 -1.43234 -1.99728
C  -3.35612  1.54504 -0.80065
C  -4.29700  1.75517 -2.01490
C   0.77185 -2.45906 -2.35377
C  -2.82480  2.88944 -0.27417
O   0.33945 -2.10855  1.09719
H  -0.12273  2.74484  4.08320
H  -1.47195 -3.47818  3.46610
H   0.21511 -3.91298  2.98375
H  -0.09306 -2.49648  4.02734
H  -3.94714  1.06698  0.00489
H   2.39825  3.32518 -0.09955
H   4.23414  2.95500 -1.76576
F   4.14290 -1.52004 -1.04423
H   5.06562  0.62094 -2.22510
H   2.19839  2.93392  2.57403
H   2.31856 -0.94555  0.73138
H  -1.84509 -2.90143 -1.56255
H   1.06303  0.29683 -2.19365
H  -3.51286 -1.20435 -0.79587
H  -0.63267  1.97330 -1.45876
H  -5.13093  2.41920 -1.73440
H  -3.75657  2.22372 -2.85541
H  -4.72631  0.80462 -2.37278
H  -3.66577  3.50884  0.07649
H  -2.12798  2.75555  0.57025
H  -2.31218  3.46454 -1.06540
H   0.58778 -3.41347 -1.83721
H   0.73076 -2.65027 -3.44193
H   1.78861 -2.11802 -2.10866
H  -1.57860  0.78186  2.77702

51
TS(E-F) (R = o-F)
C  -1.98104 -0.02693 -0.32200
C  -2.07812 -1.33761  0.19917
C  -2.92218 -2.30378 -0.36684
C  -3.70328 -1.94921 -1.48012
C  -3.61906 -0.66698 -2.04675
C  -2.75474  0.26253 -1.46043
N  -1.22912 -1.65697  1.29064
N  -0.01523 -1.02354  1.39056
C   0.56124 -1.48334  2.51813
C  -0.27481 -2.43435  3.14383
C  -1.40578 -2.52034  2.34059
Ru  0.52939  0.51945  0.04476
O   0.64122  1.54178  1.87222
C  -0.34767  2.40256  1.97655
C  -0.35638  3.24378  3.23835
C   2.17612  1.81942 -0.61467
C   2.65802  0.51290 -0.25600
C   2.14740 -0.67848 -0.89941
C   1.10498 -0.51719 -1.87304
C   0.57810  0.78009 -2.14059
C   1.12367  1.98802 -1.56001
C   2.74075 -2.03065 -0.53644
C   4.09883 -2.17553 -1.27465
C   0.55092  3.33940 -1.89863
C   1.82417 -3.23148 -0.82530
O  -1.23085  2.51326  1.09375
H  -0.08495 -2.97457  4.06825
H  -1.21075  2.93589  3.86428
H   0.57220  3.13314  3.81492
H  -0.51430  4.30008  2.97067
H   2.95110 -2.00511  0.55058
H  -2.95230 -3.32128  0.03158
H  -4.36941 -2.69231 -1.92737
F  -2.66422  1.50241 -1.99630
H  -4.21424 -0.38173 -2.91774
H  -2.32458 -3.09307  2.44429
H  -1.60320  0.85260  0.27582
H   2.53141  2.68690 -0.04994
H  -0.30817  0.87342 -2.77512
H   3.40085  0.41651  0.54188
H   0.63462 -1.39267 -2.32509
H   4.58121 -3.12180 -0.98048
H   3.95278 -2.19346 -2.36803
H   4.79096 -1.35186 -1.03439
H   2.28793 -4.15217 -0.43683
H   0.83698 -3.12181 -0.34729
H   1.67514 -3.37972 -1.90895
H   0.73408  4.06770 -1.09483
H   1.02351  3.72003 -2.82249
H  -0.53410  3.27804 -2.07006
H   1.52893 -1.09389  2.82684

51
F (R = o-F)
C  -0.82765 -0.83936 -0.80828
C  -1.36399 -1.84124  0.05390
C  -2.06796 -2.97159 -0.38686
C  -2.26313 -3.13632 -1.76710
C  -1.76122 -2.19105 -2.67408
C  -1.05513 -1.08713 -2.17708
N  -1.12278 -1.59345  1.42965
N  -0.34782 -0.49689  1.71530
C  -0.28371 -0.41352  3.06127
C  -1.01658 -1.46778  3.64820
C  -1.53788 -2.19883  2.58417
Ru  0.33344  0.62843  0.10811
O  -1.33296  1.93805  0.58612
C  -2.53972  1.91971  0.22996
C  -3.50151  2.98801  0.66629
C   1.89684  2.21107  0.71330
C   2.36341  0.90058  0.98883
C   2.42403 -0.13195 -0.02508
C   1.93539  0.21751 -1.32570
C   1.43368  1.53098 -1.61901
C   1.39106  2.52946 -0.59711
C   3.03234 -1.48722  0.31329
C   4.57699 -1.35771  0.30463
C   0.81451  3.89323 -0.87534
C   2.56868 -2.63407 -0.60152
O  -3.06019  0.98558 -0.54660
H  -1.14841 -1.67109  4.70826
H  -4.35265  2.52608  1.19282
H  -3.00018  3.71117  1.32112
H  -3.91041  3.49929 -0.22105
H   2.71947 -1.72420  1.34928
H  -2.45280 -3.71442  0.31727
H  -2.81012 -4.00752 -2.13730
F  -0.57917 -0.18913 -3.08957
H  -1.90081 -2.29902 -3.75295
H  -2.16780 -3.08474  2.56470
H  -2.33152  0.32191 -0.76313
H   1.83282  2.95240  1.51448
H   1.02696  1.74800 -2.60820
H   2.66024  0.64330  2.01197
H   1.89316 -0.54548 -2.10590
H   5.03745 -2.31013  0.61455
H   4.94487 -1.11584 -0.70738
H   4.93029 -0.57112  0.99230
H   2.96393 -3.59149 -0.22565
H   1.46947 -2.70975 -0.64153
H   2.94772 -2.51342 -1.63146
H   0.24557  4.27239 -0.01242
H   1.63926  4.60226 -1.07163
H   0.16036  3.88420 -1.76036
H   0.27265  0.39507  3.53070

43
F1 (R = o-F)
C  -1.96899 -1.18795  0.30165
C  -1.64539 -0.91838  1.65742
C  -1.61989  0.43971  2.15026
C  -2.09050  1.49451  1.28369
C  -2.40967  1.22412 -0.06453
C  -2.27974 -0.10938 -0.60907
Ru -0.36575  0.30777  0.36122
N   1.00421  1.71172 -0.31350
N   2.26743  1.22628 -0.54943
C   3.08920  2.22359 -0.97697
C   2.33925  3.40279 -1.02210
C   1.04997  3.03762 -0.60213
C   2.46177 -0.16629 -0.30730
C   1.29167 -0.85009  0.14403
C   1.48717 -2.22651  0.38074
C   2.70610 -2.89315  0.20286
C   3.81242 -2.15653 -0.24182
C   3.70329 -0.77730 -0.50372
C  -1.17978  0.73664  3.56001
C  -2.57602 -0.35129 -2.08189
C  -1.77065 -1.50404 -2.70890
C  -4.10299 -0.57702 -2.24249
H   2.68843  4.38809 -1.32098
H  -2.31301  0.58302 -2.61473
H   4.57577 -0.21625 -0.84942
H   4.77345 -2.65736 -0.38798
F   0.43346 -2.97032  0.81157
H   2.77514 -3.96407  0.41035
H   4.13368  2.03745 -1.21711
H   0.15470  3.64609 -0.49005
H  -1.28758 -1.72712  2.29897
H  -1.85199 -2.20267 -0.08257
H  -2.64357  2.04955 -0.74450
H  -2.07619  2.52657  1.64707
H  -4.35091 -0.68781 -3.31086
H  -4.42248 -1.49608 -1.72212
H  -4.69010  0.26589 -1.84192
H  -0.68715 -1.38071 -2.54446
H  -2.07518 -2.48579 -2.30699
H  -1.95130 -1.53257 -3.79541
H  -0.75236  1.74757  3.64866
H  -2.05477  0.68054  4.23474
H  -0.43744  0.00457  3.91364

44
G (R = o-F)
C   1.54128 -0.45953  1.54581
C   1.48917 -1.80153  1.02255
C   1.93171 -2.08903 -0.29728
C   2.52890 -1.01477 -1.07156
C   2.61564  0.28979 -0.54526
C   2.08832  0.61172  0.76919
Ru  0.44673 -0.37922 -0.35463
Cl -0.61654 -1.35153 -2.30604
C   1.78149 -3.46103 -0.90243
C   2.19212  2.04396  1.28041
C   1.14944  2.40437  2.35328
C  -1.42534 -0.46052  0.50183
C  -2.28983  0.62919  0.22209
C  -3.60299  0.75869  0.70458
C  -4.11583 -0.26620  1.51023
C  -3.32187 -1.38547  1.80725
C  -2.01815 -1.45169  1.29956
N  -1.71410  1.60733 -0.62945
N  -0.42321  1.37435 -1.01684
C  -0.09177  2.36750 -1.86791
C  -1.17678  3.25819 -2.01883
C  -2.19501  2.74259 -1.21926
C   3.62972  2.31265  1.78785
H  -1.21703  4.15479 -2.63275
H   2.01403  2.70129  0.40591
H  -4.21762  1.62875  0.45462
H  -5.13476 -0.19748  1.90201
F  -1.30248 -2.57864  1.61423
H  -3.69726 -2.20770  2.42316
H  -3.21036  3.08532 -1.03865
H   0.88926  2.37213 -2.33674
H   1.00460 -2.58526  1.60581
H   1.11295 -0.25582  2.53003
H   3.01005  1.09872 -1.17037
H   2.81978 -1.20474 -2.10858
H   3.74266  3.36799  2.08987
H   3.85793  1.68120  2.66443
H   4.38408  2.09749  1.01211
H   0.12692  2.16819  2.01600
H   1.33502  1.86561  3.29930
H   1.19961  3.48252  2.57991
H   1.24332 -3.38919 -1.86311
H   2.77376 -3.91193 -1.08465
H   1.21003 -4.12740 -0.23863
 
55
D (R = o-CF3)
C  -2.39523  0.52105  1.89965
C  -2.15154  1.72591  1.14531
C  -0.82857  2.14253  0.81357
C   0.26714  1.29812  1.23125
C   0.01652  0.10433  1.96948
C  -1.32088 -0.30174  2.34492
Ru -1.19019  0.02506  0.13430
O  -2.85563 -0.62365 -0.94986
C  -4.07380 -0.11057 -0.91277
O  -4.50147  0.76182 -0.14024
C  -0.64122  3.42876  0.01220
C   0.78162  3.64388 -0.52681
C  -1.56144 -1.57064  3.12509
N  -0.56676 -2.00783 -0.38148
N   0.65786 -2.63334 -0.26447
C   0.55915 -3.95465 -0.62880
C  -0.75735 -4.19584 -0.98794
C  -1.41493 -2.95914 -0.82044
C   1.88498 -2.00507  0.11599
C   2.69240 -2.66058  1.06567
C   3.94920 -2.12957  1.39184
C   4.38703 -0.94186  0.79147
C   3.56139 -0.29087 -0.14412
C   2.30936 -0.81678 -0.50269
C   4.01519  1.02908 -0.72727
Cl -0.40004  0.59107 -2.09116
C  -1.08631  4.63360  0.87860
C  -4.97007 -0.70861 -2.00418
H  -3.01587  2.25100  0.73530
H   1.28821  1.53662  0.92790
H   0.85756 -0.55283  2.21315
H  -3.43091  0.20117  2.03635
H  -1.32596  3.35164 -0.85373
H   1.10392  2.80257 -1.15869
H   0.80550  4.55859 -1.14305
H   1.51144  3.78133  0.29062
H  -1.01400  5.56557  0.29267
H  -2.12713  4.53110  1.22770
H  -0.43766  4.74200  1.76615
H  -0.83665 -2.35480  2.85179
H  -1.45607 -1.37983  4.20919
H  -2.57660 -1.95972  2.94799
H  -4.66601 -0.29678 -2.98152
H  -6.02010 -0.44629 -1.81192
H  -4.85801 -1.80342 -2.06291
H  -2.44529 -2.66303 -1.00425
H  -1.18463 -5.13115 -1.34150
H   1.44589 -4.58448 -0.64202
H   1.66197 -0.32254 -1.24063
H   5.36518 -0.52090  1.03875
H   4.58229 -2.64176  2.12251
H   2.33178 -3.57665  1.54366
F   3.70096  2.06160  0.12378
F   5.36617  1.06678 -0.89964
F   3.43213  1.30015 -1.91977

61
D OAc (R = o-CF3)
C   3.46803  2.35726 -0.69923
C   2.48219  1.66606  0.03727
C   2.65819  0.31913  0.38107
C   3.82947 -0.33628 -0.03914
C   4.82733  0.34132 -0.75869
C   4.64199  1.69475 -1.08027
N   1.32333  2.39597  0.45419
N   0.00850  1.98630  0.29520
C  -0.74567  3.05565  0.62650
C   0.05897  4.15026  1.01033
C   1.36256  3.69963  0.88772
Ru -0.93236  0.11484 -0.26276
O   0.10314 -0.64896  1.38868
C  -0.16312 -1.81477  1.96223
C   0.61949 -1.99190  3.26801
C  -2.41829  0.37028 -1.87069
C  -2.59438 -0.96191 -1.32552
C  -1.45368 -1.80892 -1.23179
C  -0.16279 -1.36170 -1.70299
C   0.00333 -0.08483 -2.31323
C  -1.15006  0.78876 -2.35141
C  -3.97922 -1.37540 -0.84559
C  -4.86484 -1.65626 -2.08629
C   1.31653  0.34648 -2.91546
O  -2.21023  0.51743  1.34791
C  -3.29818  1.25255  1.32213
C  -4.05999  1.19603  2.65101
C  -3.98620 -2.56952  0.12291
O  -3.70210  1.96126  0.37459
O  -0.92629 -2.69523  1.54064
H  -3.24167  1.08513 -1.81025
H  -1.51489 -2.74398 -0.67474
H   0.71439 -1.99597 -1.54431
H  -1.02127  1.82275 -2.68918
H  -4.40259 -0.49329 -0.33084
H  -3.27276 -2.42930  0.95005
H  -4.99927 -2.70409  0.53826
H  -3.72075 -3.50785 -0.39713
H  -5.89345 -1.89598 -1.76739
H  -4.91349 -0.78793 -2.76518
H  -4.47738 -2.51754 -2.65888
H   2.16590 -0.19535 -2.47297
H   1.30749  0.13613 -4.00141
H   1.48753  1.42737 -2.78956
H  -4.28541  0.15046  2.91621
H  -4.99040  1.77659  2.57694
H  -3.43177  1.60565  3.45966
H   0.40238 -1.15964  3.95721
H   0.34825 -2.94788  3.73748
H   1.70290 -1.98004  3.06327
H  -1.83196  2.97530  0.54495
H  -0.27331  5.12975  1.34558
H   2.31785  4.17615  1.09556
H   1.87291 -0.19604  0.95417
C   3.98784 -1.80002  0.30728
H   5.73362 -0.18697 -1.06406
H   5.40737  2.23263 -1.64777
H   3.30325  3.40066 -0.98447
F   5.17205 -2.30891 -0.12964
F   3.92593 -2.00894  1.65333
F   2.99251 -2.55342 -0.25448

54
E (R = o-CF3)
C   1.11184  2.04429 -0.95198
C   2.47535  1.63813 -1.02348
C   2.84915  0.38698 -1.63791
C   1.87952 -0.47515 -2.23407
C   0.49519 -0.06907 -2.14343
C   0.11889  1.14618 -1.50925
Ru  1.34684 -0.02296 -0.10588
O   2.62989 -0.25475  1.58463
C   1.69879  0.12516  2.39626
O   0.58626  0.47997  1.84456
C   2.27196 -1.77739 -2.88343
C   0.65325  3.33785 -0.29670
C   0.36580  4.37245 -1.41725
N   0.77904 -2.01653  0.40141
N  -0.43740 -2.64999  0.26270
C  -0.32374 -3.97231  0.60326
C   0.99582 -4.20967  0.96721
C   1.64287 -2.96654  0.83018
C  -1.64050 -1.98602 -0.14228
C  -2.01410 -0.77797  0.46535
C  -3.20172 -0.15387  0.04927
C  -4.02708 -0.74641 -0.92196
C  -3.65264 -1.97123 -1.49578
C  -2.45006 -2.59015 -1.12311
C   1.89073  0.12890  3.88210
C   1.62956  3.90573  0.74677
H   2.38439 -1.62893 -3.97268
H   1.50610 -2.55390 -2.73055
H   1.42837 -5.14962  1.30130
H   1.24922  0.89073  4.34844
H   1.60509 -0.85695  4.28919
H   2.94713  0.30834  4.13028
H   3.23257 -2.15016 -2.49537
H  -2.13780 -3.52926 -1.59017
H  -4.29238 -2.44098 -2.24817
C  -3.53842  1.21002  0.61347
H  -4.95695 -0.25488 -1.21898
H  -1.19993 -4.61727  0.59698
H  -1.39589 -0.33666  1.25146
H   3.24470  2.22873 -0.52025
H  -0.94033  1.38396 -1.37638
H   3.89353  0.06219 -1.59025
H  -0.28567 -0.75281 -2.48987
H  -0.30551  3.11180  0.20642
H   2.67952 -2.69372  1.01818
H  -0.04148  5.29549 -0.97369
H   1.29049  4.63335 -1.96002
H  -0.36786  3.99678 -2.14968
H   1.17738  4.78428  1.23404
H   1.86317  3.16933  1.53287
H   2.57444  4.24415  0.28673
F  -2.85929  2.18729 -0.08729
F  -4.85591  1.49661  0.51581
F  -3.16444  1.33061  1.91117

54
TS(E-F) (R = o-CF3)
C   1.96664 -1.35398 -0.88580
C   1.23063 -2.57073 -0.87883
C  -0.04225 -2.67545 -1.54290
C  -0.56517 -1.58626 -2.34584
C   0.18111 -0.36918 -2.38196
C   1.37232 -0.24491 -1.60483
Ru -0.17147 -0.99700 -0.23633
O  -0.29664 -2.01468  1.52289
C  -0.56041 -1.33237  2.64022
O  -0.66287 -0.09693  2.68487
C  -1.87355 -1.73521 -3.07332
C   3.29098 -1.16500 -0.16016
C   4.44093 -1.31658 -1.19011
N  -2.20778 -0.50728  0.10503
N  -2.67868  0.77962  0.04959
C  -4.02120  0.80799  0.32328
C  -4.42896 -0.50008  0.55524
C  -3.26468 -1.28549  0.41395
C  -1.77791  1.85785 -0.18275
C  -0.47969  1.76158  0.35858
C   0.42229  2.81496  0.12006
C   0.03072  3.94276 -0.62321
C  -1.27101  4.01777 -1.14230
C  -2.18319  2.97032 -0.93666
C  -0.69873 -2.21967  3.86418
C   3.48443 -2.10537  1.04207
H  -1.68787 -2.21835 -4.05008
H  -2.35019 -0.76163 -3.26261
H  -5.43006 -0.83995  0.80935
H  -0.94932 -1.60653  4.73994
H  -1.47615 -2.98376  3.70217
H   0.24779 -2.75468  4.04742
H  -2.57753 -2.37425 -2.51745
H  -3.18786  3.01407 -1.36743
H  -1.57714  4.89347 -1.72146
C   1.83501  2.75140  0.66250
H   0.73430  4.76512 -0.77972
H  -4.56010  1.75175  0.36838
H  -0.27129  0.98953  1.13608
H   1.54903 -3.39181 -0.23112
H   1.84994  0.73589 -1.52048
H  -0.63130 -3.59141 -1.43256
H  -0.22513  0.50463 -2.89833
H   3.30353 -0.12289  0.20768
H  -3.12749 -2.35925  0.52681
H   5.40731 -1.11638 -0.69947
H   4.47173 -2.34119 -1.59900
H   4.33749 -0.61316 -2.03322
H   4.40085 -1.82558  1.58560
H   2.63800 -2.04686  1.74605
H   3.60693 -3.15644  0.72627
F   2.72630  2.50497 -0.36237
F   2.21057  3.91383  1.23671
F   1.99652  1.74985  1.56822

54
F (R = o-CF3)
C   0.78742  0.98201 -0.19176
C   0.40048  2.17731  0.49201
C   0.92991  3.45190  0.23984
C   1.93617  3.57901 -0.72358
C   2.41352  2.43740 -1.37901
C   1.86009  1.16667 -1.11565
N  -0.56750  1.99090  1.51331
N  -1.03702  0.71323  1.66434
C  -1.85112  0.72551  2.74207
C  -1.90566  2.02541  3.29023
C  -1.07766  2.80572  2.48818
Ru -0.46182 -0.66599  0.23891
O   0.80797 -1.53319  1.75834
C   1.85643 -1.11735  2.31550
C   2.54137 -1.91182  3.38984
C  -1.87426 -2.48215  0.26594
C  -2.58134 -1.28769 -0.02501
C  -2.21931 -0.41403 -1.12136
C  -1.06304 -0.78640 -1.87717
C  -0.32694 -1.98505 -1.59149
C  -0.70953 -2.82848 -0.50558
C  -3.08959  0.79543 -1.44057
C  -4.37945  0.30919 -2.14986
C   0.09273 -4.05437 -0.15782
C  -2.38182  1.88031 -2.27064
O   2.44846  0.02321  2.00286
H  -2.47179  2.35311  4.15891
H   2.78682 -1.25919  4.24232
H   1.90693 -2.74611  3.71381
H   3.49439 -2.30403  2.99510
H  -3.38652  1.23925 -0.46965
H   0.57163  4.33123  0.78336
H   2.36550  4.56030 -0.94190
C   2.48708  0.00277 -1.86083
H   3.23403  2.52334 -2.09508
H  -0.81102  3.85784  2.54811
H   1.95058  0.42438  1.22588
H  -2.15749 -3.09271  1.12769
H   0.56281 -2.22204 -2.17415
H  -3.41169 -0.98863  0.62480
H  -0.70057 -0.12789 -2.66872
H  -5.05456  1.16147 -2.33161
H  -4.14147 -0.14991 -3.12475
H  -4.92820 -0.43468 -1.54821
H  -3.03870  2.75947 -2.36955
H  -1.43895  2.20984 -1.80371
H  -2.15929  1.52930 -3.29342
H   0.17978 -4.17881  0.93275
H  -0.41956 -4.94813 -0.55816
H   1.10149 -4.01606 -0.59473
H  -2.34109 -0.19056  3.06538
F   2.61453 -1.11216 -1.07380
F   1.74203 -0.37049 -2.95524
F   3.72505  0.29776 -2.32310

46
F1 (R = o-CF3)
C   0.98599 -1.79791  0.76268
C   0.62126 -2.33597 -0.50107
C   1.27377 -1.88323 -1.69732
C   2.43238 -1.02903 -1.57503
C   2.82167 -0.53508 -0.31193
C   2.06302 -0.83998  0.88206
Ru  0.61465 -0.09383 -0.55349
N   0.83340  1.94345 -0.67997
N  -0.23474  2.69117 -0.27068
C   0.03468  4.02064 -0.40522
C   1.32650  4.13999 -0.92455
C   1.78902  2.82279 -1.07794
C  -1.39651  1.96238  0.11792
C  -1.28924  0.53824  0.03565
C  -2.51125 -0.14329  0.32630
C  -3.67762  0.53933  0.72015
C  -3.68996  1.93518  0.83935
C  -2.54141  2.66427  0.51862
C   0.79490 -2.33204 -3.05295
C   2.48707 -0.25009  2.21866
C   1.33145 -0.04964  3.21599
C   3.59861 -1.15229  2.81772
H   1.85527  5.06152 -1.15551
H   2.93381  0.73968  2.00248
H  -2.55023  3.75653  0.57597
H  -4.59758  2.45335  1.16008
C  -2.65194 -1.64668  0.17157
H  -4.58563 -0.03012  0.92749
H  -0.69209  4.78241 -0.13347
H   2.74307  2.45770 -1.45219
H  -0.24455 -2.99217 -0.57918
H   0.38909 -2.04862  1.64050
H   3.63184  0.19858 -0.24348
H   2.93848 -0.68109 -2.48054
H   3.96873 -0.71033  3.75729
H   3.20884 -2.15894  3.04630
H   4.45568 -1.26356  2.13296
H   0.50577  0.53132  2.77257
H   0.92593 -1.01148  3.57420
H   1.69801  0.49337  4.10181
H   1.00037 -1.57687 -3.82801
H   1.33052 -3.25719 -3.33817
H  -0.28216 -2.55533 -3.04588
F  -3.92137 -2.07496  0.35929
F  -2.28032 -2.06016 -1.08275
F  -1.87415 -2.33912  1.06670

47
G (R = o-CF3)
C   0.61318 -1.54796  1.35748
C   0.20790 -2.45738  0.31766
C   0.98618 -2.60192 -0.86601
C   2.22566 -1.87384 -0.97209
C   2.61809 -0.99673  0.07339
C   1.84735 -0.82795  1.28439
Ru  0.55504 -0.36756 -0.49138
Cl -0.34980 -0.19842 -2.72923
C   0.51702 -3.46130 -2.01170
C   2.36969  0.07384  2.39617
C   1.26588  0.65894  3.29517
C  -1.12157  0.74562  0.08008
C  -0.91570  2.15592  0.02918
C  -1.85207  3.12877  0.40896
C  -3.11025  2.70965  0.84894
C  -3.40173  1.34146  0.86820
C  -2.43966  0.38217  0.48325
N   0.34379  2.55941 -0.48346
N   1.19688  1.55201 -0.82403
C   2.28235  2.13107 -1.37738
C   2.12948  3.53479 -1.37971
C   0.88257  3.77485 -0.80724
C   3.42143 -0.69235  3.23529
H   2.83037  4.27622 -1.75579
H   2.88648  0.91946  1.89982
H  -1.61104  4.19522  0.35389
H  -3.86261  3.44223  1.15436
C  -2.90816 -1.05726  0.52942
H  -4.39364  1.00306  1.17498
H   0.34441  4.70090 -0.62462
H   3.08968  1.51293 -1.76210
H  -0.74346 -2.98054  0.40353
H  -0.05278 -1.40281  2.20981
H   3.52046 -0.38683 -0.05487
H   2.80898 -1.92572 -1.89512
H   3.86177 -0.03189  4.00199
H   2.95736 -1.55108  3.75155
H   4.24142 -1.07972  2.60692
H   0.48685  1.16448  2.70101
H   0.78031 -0.12414  3.90391
H   1.69949  1.39170  3.99624
H   0.32126 -2.82402 -2.89239
H   1.29041 -4.20322 -2.27657
H  -0.41296 -3.99236 -1.75981
F  -4.26032 -1.16003  0.68864
F  -2.60067 -1.76504 -0.58978
F  -2.36216 -1.74832  1.59808
 
54
D (R = o-NO2)
C  -2.44346  0.71445  1.73665
C  -1.97482  1.86811  1.01533
C  -0.57512  2.12461  0.86267
C   0.35123  1.17395  1.41726
C  -0.13632  0.01322  2.09822
C  -1.54241 -0.22234  2.32722
Ru -1.10335  0.04654  0.14392
O  -2.73502 -0.69664 -0.92548
C  -3.86932 -0.04151 -1.12263
O  -4.22347  1.01987 -0.58840
C  -0.13982  3.36940  0.09724
C   1.34357  3.39030 -0.30037
C  -2.02935 -1.43239  3.08530
N  -0.39163 -1.95004 -0.33898
N   0.85799 -2.50487 -0.16425
C   0.83547 -3.84703 -0.46080
C  -0.45931 -4.17181 -0.83416
C  -1.18225 -2.96292 -0.74546
C   2.04949 -1.78619  0.17052
C   2.82922 -2.26910  1.24032
C   4.06475 -1.67006  1.53422
C   4.52206 -0.59129  0.76735
C   3.72077 -0.13617 -0.29019
C   2.48267 -0.70453 -0.61601
N   4.23707  0.97951 -1.13022
Cl -0.32353  0.63982 -2.06575
C  -0.50710  4.62308  0.93073
C  -4.75293 -0.74218 -2.16058
H  -2.71114  2.48115  0.49310
H   1.42377  1.29189  1.25500
H   0.58444 -0.74193  2.43129
H  -3.51792  0.51433  1.73491
H  -0.74017  3.37934 -0.83210
H   1.60357  2.52089 -0.92389
H   1.55495  4.29680 -0.89163
H   2.00384  3.42124  0.58621
H  -0.25977  5.53620  0.36343
H  -1.58128  4.65565  1.17719
H   0.06126  4.64919  1.87757
H  -1.35185 -2.29146  2.95002
H  -2.08345 -1.21495  4.16822
H  -3.03595 -1.73073  2.75154
H  -4.35786 -0.52068 -3.16683
H  -5.78334 -0.36554 -2.09040
H  -4.73851 -1.83651 -2.03342
H  -2.22364 -2.72922 -0.95713
H  -0.83140 -5.14511 -1.14512
H   1.75270 -4.43072 -0.42151
H   1.86895 -0.31580 -1.44003
H   5.47817 -0.10015  0.95903
H   4.66893 -2.04652  2.36469
H   2.46185 -3.11170  1.83444
O   5.31365  1.49754 -0.78508
O   3.56419  1.30916 -2.11882

60
D OAc (R = o-NO2)
C   3.81441  1.93122 -0.66672
C   2.73557  1.34617  0.03172
C   2.77484 -0.00624  0.40729
C   3.92128 -0.73455  0.06604
C   5.02307 -0.17736 -0.59814
C   4.95671  1.17268 -0.96436
N   1.63161  2.19002  0.37433
N   0.29247  1.90513  0.14865
C  -0.36689  3.05915  0.37815
C   0.52054  4.08857  0.76219
C   1.77598  3.50668  0.74679
Ru -0.78782  0.08129 -0.26799
O   0.14952 -0.56862  1.48434
C  -0.22260 -1.63966  2.17510
C   0.55544 -1.76204  3.48863
C  -2.22887  0.25603 -1.92614
C  -2.49245 -1.00436 -1.25802
C  -1.40372 -1.89853 -1.05446
C  -0.08105 -1.57409 -1.53915
C   0.16787 -0.37376 -2.26643
C  -0.93243  0.55420 -2.41930
C  -3.90838 -1.28703 -0.77342
C  -4.79525 -1.60291 -2.00481
C   1.51211 -0.07092 -2.87906
O  -2.07953  0.74165  1.24173
C  -3.09120  1.56683  1.09734
C  -3.89958  1.71705  2.39066
C  -4.01037 -2.39862  0.28349
O  -3.38800  2.21580  0.07066
O  -1.06967 -2.47942  1.84291
H  -3.00906  1.01976 -1.95349
H  -1.52968 -2.77054 -0.41222
H   0.75226 -2.24242 -1.30072
H  -0.73992  1.53976 -2.85657
H  -4.27788 -0.34156 -0.33463
H  -3.30464 -2.23867  1.11362
H  -5.03775 -2.43609  0.68345
H  -3.79706 -3.38933 -0.15761
H  -5.84178 -1.74669 -1.68674
H  -4.77557 -0.78956 -2.75001
H  -4.46097 -2.53093 -2.50153
H   2.31976 -0.64321 -2.39843
H   1.49561 -0.34334 -3.95085
H   1.75683  1.00161 -2.81459
H  -4.14504  0.72870  2.81016
H  -4.81768  2.28934  2.19574
H  -3.29361  2.24796  3.14456
H   0.53304 -0.81125  4.04484
H   0.12704 -2.56887  4.09965
H   1.61004 -1.99996  3.26748
H  -1.45018  3.07866  0.23689
H   0.26961  5.11208  1.02984
H   2.75975  3.89989  0.99245
H   1.93130 -0.45716  0.95331
N   3.97817 -2.17516  0.42851
H   5.89004 -0.80331 -0.81833
H   5.78970  1.63561 -1.50137
H   3.74928  2.97491 -0.98789
O   5.05617 -2.76719  0.24722
O   2.94338 -2.69758  0.87812

53
E (R = o-NO2)
C   2.35475  0.48802  0.38623
C   1.66905  1.70676  0.51311
C   2.11821  2.86899 -0.14550
C   3.28225  2.81962 -0.92874
C   3.98565  1.61562 -1.07582
C   3.49594  0.47506 -0.42549
N   0.52864  1.81067  1.37303
N  -0.52181  0.91935  1.38176
C  -1.35085  1.33706  2.36663
C  -0.84660  2.49324  2.99326
C   0.34952  2.76419  2.34225
Ru -0.96241 -0.69405  0.05767
O  -1.82406 -1.53425  1.82316
C  -0.68924 -2.03809  2.18374
C  -0.53442 -2.83891  3.43963
C  -1.68062 -2.16422 -1.42161
C  -2.66635 -1.14156 -1.21609
C  -2.38660  0.25361 -1.41271
C  -1.02860  0.58412 -1.74745
C  -0.02267 -0.41337 -1.92846
C  -0.33521 -1.81254 -1.76528
C  -3.50138  1.28307 -1.27411
C  -4.32428  1.30340 -2.58812
C   0.74067 -2.85718 -1.88507
C  -3.01817  2.69685 -0.90582
O   0.29461 -1.83207  1.37306
H  -1.28724  3.04609  3.81934
H   0.50909 -2.81317  3.78475
H  -1.21277 -2.46500  4.22069
H  -0.80361 -3.88963  3.23249
H  -4.16690  0.92326 -0.46527
H   1.55705  3.80287 -0.04428
H   3.63505  3.72311 -1.43353
N   4.22254 -0.81263 -0.59863
H   4.89366  1.54023 -1.67819
H   1.10997  3.52339  2.51267
H   2.03279 -0.41952  0.90399
H  -1.93000 -3.20820 -1.21289
H   1.00814 -0.11284 -2.13051
H  -3.65166 -1.42998 -0.83346
H  -0.73218  1.63604 -1.78792
H  -5.17665  1.99517 -2.48812
H  -3.70575  1.64633 -3.43548
H  -4.72339  0.30659 -2.83855
H  -3.88750  3.35297 -0.73930
H  -2.41198  2.69989  0.01535
H  -2.42681  3.15160 -1.72015
H   0.43795 -3.80530 -1.41642
H   0.93823 -3.05234 -2.95508
H   1.68275 -2.52337 -1.42040
H  -2.26139  0.77552  2.56557
O   3.66985 -1.83758 -0.15734
O   5.31551 -0.77479 -1.17810

53
TS(E-F) (R = o-NO2)
C   2.44476 -0.01398 -0.84149
C   2.38088 -1.43112 -0.94936
C   1.31884 -2.07809 -1.67465
C   0.34508 -1.31195 -2.43050
C   0.41177  0.11047 -2.34530
C   1.38950  0.72478 -1.50311
Ru  0.39253 -0.78027 -0.26238
O   0.79143 -1.80661  1.44467
C   0.18988 -1.42986  2.57798
O  -0.56160 -0.44714  2.66531
C  -0.72020 -2.01046 -3.23076
C   3.50809  0.72863 -0.04752
C   4.55917  1.29198 -1.04009
N  -1.61582 -1.41083  0.02785
N  -2.68110 -0.54621  0.05008
C  -3.84654 -1.23063  0.28160
C  -3.52402 -2.57581  0.40584
C  -2.12272 -2.64074  0.24566
C  -2.46494  0.85387 -0.07723
C  -1.28296  1.38900  0.46936
C  -1.07639  2.76887  0.31879
C  -1.99877  3.61083 -0.31494
C  -3.16861  3.04349 -0.84436
C  -3.40442  1.66289 -0.74117
C   0.54928 -2.30468  3.76472
C   4.17001 -0.11719  1.05341
H  -0.30585 -2.28452 -4.21823
H  -1.59600 -1.36571 -3.39852
H  -4.20687 -3.39891  0.60215
H  -0.11297 -2.07160  4.60930
H   0.48280 -3.37263  3.50519
H   1.59245 -2.10407  4.06278
H  -1.05127 -2.94069 -2.74258
H  -4.30196  1.22012 -1.18291
H  -3.89753  3.67910 -1.35451
N   0.15822  3.36614  0.88949
H  -1.79251  4.68160 -0.37788
H  -4.79323 -0.70346  0.37645
H  -0.68178  0.79238  1.19545
H   3.05140 -2.04839 -0.34560
H   1.33544  1.80364 -1.33055
H   1.24341 -3.17000 -1.65554
H  -0.36027  0.72166 -2.82042
H   2.99944  1.58605  0.43217
H  -1.45437 -3.49878  0.28603
H   5.30082  1.89382 -0.49034
H   5.09532  0.47609 -1.55489
H   4.10180  1.93949 -1.80712
H   4.83669  0.52031  1.65542
H   3.42224 -0.56210  1.73040
H   4.79229 -0.92722  0.63303
O   0.24981  4.59975  0.89438
O   1.02709  2.57405  1.30843

53
F (R = o-NO2)
C   0.81725  0.95034 -0.58734
C   0.46116  2.27142 -0.18558
C   0.96346  3.44824 -0.76153
C   1.87467  3.35539 -1.82417
C   2.27578  2.09655 -2.27600
C   1.77401  0.94768 -1.63154
N  -0.47968  2.32810  0.87416
N  -0.97316  1.12417  1.29706
C  -1.77953  1.38481  2.34696
C  -1.81307  2.77431  2.59646
C  -0.97520  3.34596  1.64335
Ru -0.29091 -0.56414  0.31324
O   1.02926 -0.56568  2.01507
C   2.28091 -0.56325  2.16989
C   2.86714 -0.44761  3.55196
C  -1.18997 -2.59509  0.90359
C  -2.23582 -1.70070  0.60475
C  -2.26388 -0.95508 -0.64102
C  -1.21163 -1.20067 -1.57729
C  -0.16737 -2.14952 -1.29468
C  -0.11247 -2.81855 -0.04147
C  -3.42754 -0.01346 -0.92145
C  -4.66032 -0.85654 -1.33743
C   1.00134 -3.78026  0.28610
C  -3.12326  1.07469 -1.96570
O   3.16923 -0.65418  1.20863
H  -2.37374  3.29356  3.37006
H   3.44955  0.48652  3.62127
H   2.07337 -0.44767  4.30910
H   3.56922 -1.27782  3.73036
H  -3.66804  0.48688  0.03712
H   0.64448  4.43072 -0.40109
H   2.27049  4.26119 -2.28990
N   2.33329 -0.31705 -2.12443
H   2.98929  1.98200 -3.09582
H  -0.69481  4.38156  1.46809
H   2.76876 -0.77311  0.27602
H  -1.14682 -3.07269  1.88695
H   0.62604 -2.32160 -2.02448
H  -3.01184 -1.50826  1.35311
H  -1.18326 -0.64038 -2.51477
H  -5.53512 -0.20042 -1.47615
H  -4.47372 -1.38100 -2.29018
H  -4.92147 -1.61240 -0.57800
H  -3.96628  1.78192 -2.02104
H  -2.21472  1.64622 -1.71232
H  -2.99577  0.64849 -2.97600
H   1.27098 -3.73754  1.35351
H   0.66706 -4.81224  0.07378
H   1.89693 -3.58225 -0.32106
H  -2.27732  0.57095  2.86927
O   2.66033 -1.19802 -1.27421
O   2.48367 -0.47449 -3.33763

45
F1 (R = o-NO2)
C   1.71019 -1.26272  0.58264
C   1.44059 -1.87328 -0.67441
C   1.65583 -1.14436 -1.89282
C   2.32990  0.13446 -1.82526
C   2.64929  0.71186 -0.57811
C   2.27265  0.06853  0.66052
Ru  0.45133  0.12463 -0.53795
N  -0.38482  2.01065 -0.51746
N  -1.69545  2.08374 -0.11810
C  -2.14510  3.36741 -0.18929
C  -1.09234  4.16020 -0.65438
C  -0.01743  3.27641 -0.84430
C  -2.31105  0.84834  0.23355
C  -1.44855 -0.28700  0.15112
C  -2.10005 -1.49805  0.46753
C  -3.44804 -1.61819  0.82871
C  -4.22391 -0.45334  0.91067
C  -3.65938  0.79582  0.60730
C   1.23367 -1.71890 -3.21928
C   2.57674  0.74362  1.98912
C   1.56724  0.42452  3.10730
C   4.02158  0.36040  2.40695
H  -1.10931  5.23363 -0.82648
H   2.55559  1.83511  1.80436
H  -4.27525  1.69815  0.65724
H  -5.27544 -0.51775  1.20273
N  -1.32455 -2.75974  0.38749
H  -3.87895 -2.59975  1.04419
H  -3.16334  3.63173  0.08717
H   0.99314  3.47408 -1.19579
H   0.95296 -2.85043 -0.71325
H   1.40385 -1.77645  1.49622
H   3.06926  1.72236 -0.53978
H   2.49789  0.69685 -2.74883
H   4.29117  0.89094  3.33485
H   4.10210 -0.72304  2.59955
H   4.76095  0.62804  1.63400
H   0.53134  0.63612  2.79450
H   1.62388 -0.63030  3.42579
H   1.79180  1.04038  3.99290
H   0.95932 -0.92871 -3.93604
H   2.07926 -2.28472 -3.65409
H   0.38700 -2.41281 -3.10676
O  -1.42164 -3.41305 -0.66231
O  -0.62747 -3.06247  1.36836

46
G (R = o-NO2)
C   0.99781 -1.25779  1.46319
C   0.45000 -2.31826  0.65604
C   0.94036 -2.56917 -0.65390
C   2.07812 -1.79586 -1.11824
C   2.64338 -0.78953 -0.30918
C   2.09568 -0.46829  0.99638
Ru  0.41825 -0.36028 -0.46769
Cl -0.57849 -0.38539 -2.67422
C   0.30795 -3.59955 -1.55200
C   2.74209  0.63740  1.82275
C   1.80873  1.26213  2.87473
C  -1.38589  0.39914  0.18904
C  -1.52013  1.81463  0.09886
C  -2.62700  2.54985  0.54869
C  -3.69197  1.86775  1.15341
C  -3.63021  0.47574  1.28339
C  -2.51548 -0.21185  0.77320
N  -0.41416  2.46183 -0.50613
N   0.63539  1.65363 -0.84346
C   1.54124  2.43732 -1.46277
C   1.07531  3.76993 -1.51144
C  -0.17413  3.75062 -0.89704
C   4.03983  0.10442  2.47757
H   1.57875  4.63138 -1.94366
H   3.02708  1.43585  1.10868
H  -2.66287  3.63813  0.43781
H  -4.56188  2.41919  1.52027
N  -2.58521 -1.68465  0.89694
H  -4.43772 -0.08855  1.75781
H  -0.90156  4.53934 -0.72463
H   2.45525  2.00031 -1.85714
H  -0.39944 -2.89588  1.02629
H   0.53916 -1.03834  2.43026
H   3.46183 -0.17696 -0.70373
H   2.43185 -1.93403 -2.14374
H   4.56086  0.91368  3.01717
H   3.81021 -0.69586  3.20271
H   4.73637 -0.30905  1.72859
H   0.86125  1.60118  2.42458
H   1.57070  0.54901  3.68357
H   2.29924  2.13139  3.34373
H   0.08863 -3.15282 -2.53644
H   0.99433 -4.45395 -1.69533
H  -0.63696 -3.96631 -1.12583
O  -2.71701 -2.15089  2.04733
O  -2.51930 -2.36300 -0.13968

60
D (R = m-NMe2)
C  -1.35685  0.00598  2.37133
C  -2.34571  0.90601  1.86525
C  -2.00903  1.98713  0.97893
C  -0.65532  2.19812  0.56057
C   0.35283  1.28665  1.02957
C  -0.01201  0.19714  1.88440
Ru -1.30675  0.08020  0.13541
O  -3.09685 -0.77180 -0.52370
C  -4.24996 -0.12578 -0.58888
O  -4.50709  0.99948 -0.13428
C  -0.35866  3.35815 -0.38383
C   1.02406  3.29789 -1.05139
C  -1.70908 -1.12838  3.30157
N  -0.63514 -1.93827 -0.29951
N   0.64560 -2.44890 -0.32996
C   0.61166 -3.80453 -0.52956
C  -0.71946 -4.18815 -0.62738
C  -1.45478 -2.99403 -0.48621
C   1.84965 -1.67819 -0.23794
C   2.12626 -0.64907 -1.15538
C   3.35004  0.02298 -1.09890
C   4.34811 -0.32388 -0.14047
C   4.04050 -1.36597  0.78154
C   2.81047 -2.02871  0.72785
Cl -0.99608  0.50077 -2.23383
C  -0.54732  4.69237  0.37980
C  -5.30705 -0.93283 -1.35215
H   3.53464  0.82044 -1.82176
H  -2.82369  2.56417  0.53816
H   1.37837  1.35592  0.66322
H   0.75391 -0.54265  2.14101
H  -3.40473  0.72210  2.06384
H  -1.12103  3.30014 -1.18346
H   1.14776  2.35550 -1.60733
H   1.12680  4.13245 -1.76565
H   1.83962  3.39553 -0.31131
H  -0.40091  5.54435 -0.30593
H  -1.55586  4.77703  0.81706
H   0.18777  4.78695  1.19908
H  -1.06392 -2.00495  3.12698
H  -1.58005 -0.82033  4.35597
H  -2.75754 -1.43950  3.16787
H  -5.10712 -0.84217 -2.43362
H  -6.30916 -0.53350 -1.13959
H  -5.26185 -2.00348 -1.09591
H  -2.52447 -2.79972 -0.52109
H  -1.10791 -5.18982 -0.79601
H   1.54163 -4.36123 -0.62200
H   1.36433 -0.36559 -1.89125
N   5.57203  0.32458 -0.11044
H   4.76203 -1.66090  1.54623
H   2.59188 -2.82798  1.44429
C   5.81868  1.45301 -1.00060
C   6.53652  0.00813  0.93492
H   6.15112  0.23410  1.95024
H   6.82365 -1.06027  0.90960
H   7.44788  0.60197  0.77669
H   6.83847  1.82749 -0.83300
H   5.73965  1.15532 -2.06312
H   5.11175  2.28930 -0.82730

66
D OAc(R = m-NMe2)
C   3.45686  1.74370 -0.71923
C   2.40138  1.37805  0.13857
C   2.53223  0.23558  0.94370
C   3.69477 -0.53753  0.88053
C   4.78582 -0.17630  0.03757
C   4.63025  0.98675 -0.77027
N   1.25360  2.23367  0.21062
N  -0.06394  1.85175  0.02200
C  -0.77472  3.00128 -0.01758
C   0.06228  4.12336  0.14726
C   1.33892  3.60002  0.29139
Ru -1.05724 -0.06746 -0.18648
O  -0.29438 -0.46691  1.72190
C  -0.25722 -1.66087  2.28555
C   0.06404 -1.57102  3.78379
C  -2.28482 -0.05632 -2.02287
C  -2.70020 -1.18600 -1.21780
C  -1.70637 -2.10153 -0.76705
C  -0.31935 -1.91560 -1.12162
C   0.09701 -0.84936 -1.96873
C  -0.91565  0.10292 -2.37266
C  -4.17389 -1.34091 -0.86545
C  -4.88641 -2.04890 -2.04496
C   1.52525 -0.71517 -2.43133
O  -2.47674  0.75156  1.13701
C  -3.48551  1.53028  0.82562
C  -4.33618  1.89321  2.04908
C  -4.43243 -2.07392  0.46246
O  -3.75473  2.00106 -0.30165
O  -0.46020 -2.75905  1.74051
H  -3.00736  0.72880 -2.25557
H  -1.94704 -2.88354 -0.04729
H   0.42196 -2.58174 -0.67354
H  -0.60525  1.00931 -2.90400
H  -4.58219 -0.31730 -0.78638
H  -3.88136 -1.60039  1.29029
H  -5.50971 -2.04629  0.69877
H  -4.13761 -3.13688  0.40921
H  -5.97044 -2.11335 -1.84916
H  -4.74392 -1.50568 -2.99458
H  -4.50252 -3.07593 -2.17814
H   2.23003 -1.13248 -1.69545
H   1.65780 -1.26214 -3.38400
H   1.79869  0.33643 -2.60755
H  -4.46008  1.02811  2.71849
H  -5.31555  2.27498  1.72585
H  -3.82139  2.68279  2.62369
H  -0.83996 -1.23929  4.32278
H   0.36459 -2.55761  4.16535
H   0.85075 -0.82605  3.98485
H  -1.85163  2.94721 -0.18780
H  -0.23142  5.17000  0.17267
H   2.30382  4.07089  0.46514
H   1.70006 -0.04597  1.59512
H   3.75770 -1.42621  1.51218
N   5.95471 -0.92332  0.00937
H   5.42295  1.29751 -1.45401
H   3.35264  2.62219 -1.36471
C   6.99153 -0.60636 -0.96458
C   6.01782 -2.19254  0.72562
H   7.84796 -1.27833 -0.81039
H   6.64606 -0.72208 -2.01300
H   7.35448  0.43047 -0.83798
H   5.26988 -2.92620  0.36105
H   7.01856 -2.62892  0.59584
H   5.85355 -2.04900  1.80935

59
E (R = m-NMe2)
C  -2.16301  1.25327  0.21001
C  -1.65094  0.58975  1.34061
C  -2.37941 -0.46443  1.92243
C  -3.60400 -0.86118  1.38142
C  -4.14858 -0.20654  0.23324
C  -3.38396  0.85829 -0.34030
N  -0.42739  1.02003  1.95128
N   0.79322  1.00906  1.31319
C   1.68371  1.52502  2.19526
C   1.04770  1.85942  3.40490
C  -0.29130  1.53304  3.21117
Ru  1.27433  0.16578 -0.57475
O   2.74894  1.71617 -0.58140
C   1.90861  2.56241 -1.07980
C   2.26785  4.00165 -1.29668
C   1.60684 -0.92651 -2.46177
C   2.59217 -1.29539 -1.49782
C   2.24852 -1.82011 -0.19609
C   0.85280 -1.89301  0.10758
C  -0.15866 -1.50567 -0.83384
C   0.20726 -1.00357 -2.12698
C   3.35260 -2.25287  0.76035
C   3.86567 -3.65170  0.33275
C  -0.83854 -0.51806 -3.09484
C   2.94249 -2.24340  2.24309
O   0.73737  2.09666 -1.35539
H   1.49930  2.29382  4.29352
H   2.07807  4.56879 -0.36862
H   3.33637  4.09522 -1.54078
H   1.65057  4.43389 -2.09744
H   4.18437 -1.53358  0.62753
H  -1.98615 -0.97432  2.80827
H  -4.14888 -1.67597  1.86159
H  -3.76685  1.40537 -1.20416
N  -5.36209 -0.58217 -0.29519
H  -1.16668  1.65272  3.84599
H  -1.60288  2.08075 -0.23550
H   1.91400 -0.48059 -3.41187
H  -1.20924 -1.50910 -0.53248
H   3.64707 -1.10197 -1.72172
H   0.54322 -2.16534  1.12028
H   4.71290 -3.95370  0.97008
H   3.07196 -4.41127  0.43881
H   4.20944 -3.66186 -0.71503
H   3.81878 -2.46864  2.87191
H   2.54476 -1.26296  2.55456
H   2.18403 -3.01570  2.46204
H  -0.46803  0.32843 -3.69359
H  -1.09995 -1.33725 -3.78953
H  -1.75305 -0.20767 -2.56688
H   2.72648  1.62512  1.90070
C  -5.91871  0.13650 -1.44013
C  -6.14031 -1.64654  0.33755
H  -6.41433 -1.39331  1.37938
H  -7.06822 -1.79927 -0.22953
H  -5.58728 -2.60454  0.34575
H  -6.88384 -0.31167 -1.71146
H  -6.09023  1.20582 -1.21273
H  -5.25557  0.07114 -2.32348

59
TS(E-F) (R = m-NMe2)
C  -1.50766 -0.07551  0.70516
C  -1.31401 -1.45276  0.94619
C  -2.32377 -2.36886  0.60977
C  -3.52447 -1.91567  0.06047
C  -3.75873 -0.52587 -0.18846
C  -2.70627  0.38109  0.13856
N  -0.07705 -1.87367  1.50162
N   1.05207 -1.15360  1.21304
C   2.05092 -1.69053  1.94509
C   1.56894 -2.78420  2.69329
C   0.21087 -2.86936  2.39616
Ru  0.91922  0.52779 -0.04991
O   1.68390  1.43101  1.67638
C   0.86853  2.35451  2.14505
C   1.37015  3.08650  3.37791
C   1.86908  2.11521 -1.25167
C   2.70368  0.94396 -1.16816
C   2.23078 -0.34960 -1.60246
C   0.87325 -0.44356 -2.07406
C   0.03897  0.70669 -2.06521
C   0.52239  2.02350 -1.69550
C   3.18056 -1.53821 -1.57209
C   4.15213 -1.40955 -2.77608
C  -0.38736  3.22421 -1.71303
C   2.49040 -2.91291 -1.56859
O  -0.24727  2.59612  1.63149
H   2.13133 -3.41771  3.37498
H   0.84569  2.68833  4.26328
H   2.45201  2.95856  3.52203
H   1.11705  4.15450  3.29844
H   3.78124 -1.44438 -0.64640
H  -2.17147 -3.44185  0.76206
H  -4.29197 -2.65230 -0.18374
H  -2.83883  1.45865  0.02468
N  -4.95259 -0.08499 -0.71084
H  -0.57137 -3.52691  2.76822
H  -0.86123  0.71703  1.16728
H   2.23742  3.06272 -0.84685
H  -1.02456  0.58845 -2.29386
H   3.70102  1.02818 -0.72567
H   0.44752 -1.41491 -2.33383
H   4.88933 -2.22840 -2.74700
H   3.60573 -1.47810 -3.73218
H   4.70296 -0.45479 -2.76354
H   3.24693 -3.70503 -1.44995
H   1.76643 -3.01115 -0.74383
H   1.96856 -3.10795 -2.52170
H  -0.18393  3.88904 -0.86035
H  -0.23680  3.79165 -2.64933
H  -1.44480  2.92260 -1.66836
H   3.04633 -1.25382  1.90540
C  -5.18012  1.34539 -0.90591
C  -6.03756 -1.03238 -0.96811
H  -6.35500 -1.55458 -0.04563
H  -6.90412 -0.48625 -1.36379
H  -5.74594 -1.79146 -1.71771
H  -6.17877  1.49587 -1.33691
H  -5.12893  1.90644  0.04676
H  -4.44203  1.78106 -1.60608

59
F (R = m-NMe2)
C  -0.97564 -0.22313  0.18455
C  -1.16287 -0.77112  1.48233
C  -2.39281 -1.30084  1.90066
C  -3.48550 -1.28812  1.03340
C  -3.37142 -0.74309 -0.28028
C  -2.09700 -0.21448 -0.67283
N  -0.01654 -0.73297  2.31412
N   1.11778 -0.22544  1.73685
C   2.07481 -0.22773  2.69453
C   1.55264 -0.74955  3.89391
C   0.21985 -1.06129  3.61858
Ru  0.95271  0.41702 -0.22905
O   0.62235  2.35720  0.68717
C  -0.42301  3.01737  0.91508
C  -0.35775  4.39034  1.52470
C   2.87505  1.15912 -1.29760
C   3.07968 -0.14775 -0.81262
C   2.15288 -1.22634 -1.10857
C   1.03172 -0.92073 -1.94492
C   0.81672  0.40972 -2.45106
C   1.70208  1.46791 -2.09043
C   2.44202 -2.62476 -0.57715
C   3.54474 -3.27741 -1.44854
C   1.45499  2.88327 -2.54932
C   1.20257 -3.53107 -0.47973
O  -1.64656  2.58813  0.65524
H   2.07383 -0.88524  4.83849
H  -0.81418  4.36310  2.52861
H   0.68390  4.72544  1.60301
H  -0.94746  5.09841  0.92078
H   2.85078 -2.49314  0.44407
H  -2.51395 -1.72474  2.90293
H  -4.43333 -1.70126  1.38133
H  -1.98564  0.19815 -1.67866
N  -4.44877 -0.72612 -1.14021
H  -0.56258 -1.47890  4.24733
H  -1.60259  1.63868  0.31562
H   3.54708  1.96773 -0.99623
H  -0.06419  0.62794 -3.06106
H   3.92684 -0.34972 -0.14818
H   0.29151 -1.69564 -2.15751
H   3.81958 -4.26197 -1.03573
H   3.18913 -3.42933 -2.48226
H   4.45853 -2.66120 -1.49061
H   1.46928 -4.47194  0.02814
H   0.38851 -3.05250  0.08971
H   0.81662 -3.80374 -1.47770
H   1.70669  3.60959 -1.76045
H   2.09488  3.10590 -3.42231
H   0.40731  3.03548 -2.85146
H   3.06979  0.15075  2.47105
C  -4.31846 -0.14585 -2.47267
C  -5.73596 -1.27421 -0.71374
H  -6.14419 -0.73097  0.15955
H  -6.45678 -1.18169 -1.53717
H  -5.65567 -2.34578 -0.45134
H  -5.28154 -0.22159 -2.99504
H  -4.03957  0.92510 -2.42980
H  -3.56139 -0.67808 -3.08103

51
F1 (R = m-NMe2)
C  -1.20354 -2.04934  0.21892
C  -1.06463 -1.71291  1.59170
C  -1.90451 -0.69660  2.18519
C  -3.00511 -0.17192  1.41000
C  -3.13823 -0.50453  0.04666
C  -2.18819 -1.38213 -0.60415
Ru -0.96085  0.11852  0.39070
N  -0.87421  2.10206 -0.19769
N   0.38766  2.56322 -0.47982
C   0.34450  3.87406 -0.83622
C  -0.99471  4.28831 -0.78510
C  -1.71612  3.15670 -0.38497
C   1.44150  1.61738 -0.34098
C   1.03969  0.31157  0.06853
C   2.05356 -0.65587  0.21832
C   3.43315 -0.36730 -0.01803
C   3.76478  0.96094 -0.42658
C   2.78033  1.94077 -0.58540
C  -1.69046 -0.26127  3.61212
C  -2.33608 -1.67051 -2.09183
C  -1.01429 -2.00217 -2.80789
C  -3.37590 -2.80746 -2.27302
H  -1.38015  5.27934 -1.01134
H  -2.75380 -0.75276 -2.54922
H   3.07985  2.94629 -0.89814
H   4.80305  1.23390 -0.62233
H   1.77198 -1.66450  0.52953
N   4.40960 -1.32721  0.13880
H   1.24745  4.42130 -1.09767
H  -2.78407  3.03015 -0.21921
H  -0.24111 -2.13077  2.17802
H  -0.48278 -2.72513 -0.24779
H  -3.89164  0.00038 -0.56628
H  -3.65219  0.58984  1.85513
H  -3.54949 -2.98601 -3.34693
H  -3.01239 -3.74882 -1.82627
H  -4.34441 -2.55968 -1.80790
H  -0.24754 -1.23078 -2.62605
H  -0.60987 -2.97936 -2.49090
H  -1.18778 -2.06563 -3.89418
H  -2.02286  0.77616  3.77283
H  -2.27771 -0.91185  4.28722
H  -0.63191 -0.34169  3.90404
C   4.04967 -2.67906  0.55525
C   5.81123 -0.99832 -0.11799
H   4.96037 -3.28852  0.62725
H   3.55882 -2.68561  1.54770
H   3.37221 -3.16701 -0.17226
H   6.17251 -0.19549  0.55219
H   6.42806 -1.88922  0.06042
H   5.97178 -0.67810 -1.16490

52
G (R = m-NMe2)
C   1.04084 -1.26483  1.59151
C   0.62704 -2.34028  0.72494
C   1.35498 -2.64520 -0.45944
C   2.58660 -1.91848 -0.71963
C   3.00486 -0.88584  0.14077
C   2.21924 -0.50383  1.30212
Ru  0.82612 -0.44941 -0.42596
Cl  0.16597 -0.56424 -2.75786
C   0.88047 -3.69181 -1.43519
C   2.71110  0.63577  2.18749
C   1.60234  1.30955  3.01515
C  -1.07463  0.25157 -0.07516
C  -1.24523  1.65129 -0.22681
C  -2.47426  2.28984 -0.01716
C  -3.58969  1.53280  0.35180
C  -3.48342  0.12255  0.51259
C  -2.21520 -0.48662  0.28033
N  -0.08223  2.34392 -0.64354
N   1.04033  1.57671 -0.78736
C   2.01380  2.39578 -1.24440
C   1.51456  3.70692 -1.38263
C   0.17503  3.63840 -0.99391
C   3.85839  0.13459  3.09766
H   2.05226  4.58796 -1.72492
H   3.13049  1.40120  1.50435
H  -2.58161  3.37181 -0.15219
H  -4.54308  2.04314  0.49887
H  -2.12821 -1.57275  0.35213
N  -4.59030 -0.63972  0.89723
H  -0.60209  4.39717 -0.95322
H   2.99843  1.99171 -1.46702
H  -0.30403 -2.87535  0.93342
H   0.41242 -0.99597  2.44397
H   3.89628 -0.30042 -0.11105
H   3.12894 -2.10891 -1.65007
H   4.27635  0.96751  3.68886
H   3.49022 -0.63183  3.80229
H   4.67942 -0.31306  2.51217
H   0.75632  1.61787  2.37928
H   1.21662  0.63765  3.80243
H   2.00118  2.20487  3.52092
H   0.78002 -3.24657 -2.44015
H   1.60149 -4.52749 -1.48607
H  -0.10073 -4.09571 -1.14098
C  -4.52129 -2.09206  0.79268
C  -5.91141 -0.02355  0.89113
H  -5.94732  0.83775  1.58224
H  -6.22375  0.33170 -0.11427
H  -6.65160 -0.75774  1.24291
H  -5.47383 -2.52191  1.13696
H  -4.33147 -2.44543 -0.24316
H  -3.72269 -2.49688  1.44070
 
58
G OAc (R = m-NMe2)
C  -0.01677  0.48315  3.89270
N   0.13487  0.36285  2.54059
N  -1.06926  0.11124  1.94284
C  -1.98834  0.06362  2.93241
C  -1.37099  0.29717  4.17842
C   1.25489  0.39721  1.67211
C   0.95647  0.13359  0.31039
C   2.04418  0.07902 -0.57560
C   3.38736  0.31828 -0.15781
C   3.62191  0.59701  1.21799
C   2.55906  0.63179  2.12615
Ru -1.02521 -0.20918 -0.10959
O  -0.56813 -2.14623  0.55253
C  -0.05496 -3.08003 -0.22374
C   0.35472 -4.32541  0.57413
C  -2.62036  1.24240 -0.49984
C  -3.25841 -0.03042 -0.75038
C  -2.63546 -0.97290 -1.60172
C  -1.40204 -0.59810 -2.26706
C  -0.85472  0.70451 -2.09318
C  -1.45963  1.68003 -1.21902
C  -3.19180 -2.36071 -1.79815
C  -0.85590  3.07322 -1.09292
C  -1.35681  3.96828 -2.25191
O   0.12381 -3.02450 -1.45406
C  -1.10656  3.74243  0.27007
H   1.85186 -0.19915 -1.61364
N   4.44133  0.28744 -1.07353
H  -3.02835 -0.14494  2.69166
H  -0.31904 -4.49753  1.42762
H   0.37288 -5.20544 -0.08576
H   1.37125 -4.17130  0.97630
H   4.63337  0.77063  1.58973
H   2.76551  0.82718  3.18444
H  -1.84287  0.32584  5.15780
H   0.83435  0.67978  4.53955
H   0.09552  0.95153 -2.57886
H  -4.16154 -0.30557 -0.19732
H  -3.05239  1.90054  0.26058
H  -0.85349 -1.35466 -2.82964
H   0.23859  2.94736 -1.20715
H  -1.14291  3.51618 -3.23524
H  -2.44827  4.12352 -2.18293
H  -0.86999  4.95844 -2.21813
H  -2.36812 -3.09008 -1.84540
H  -3.87826 -2.64100 -0.98361
H  -3.74888 -2.41251 -2.75201
H  -2.17474  3.98344  0.41771
H  -0.77806  3.09408  1.09871
H  -0.54954  4.69243  0.33285
C   5.81204  0.31382 -0.58005
C   4.20670 -0.24989 -2.40943
H   3.86024 -1.30419 -2.39885
H   3.44999  0.34870 -2.94848
H   5.14216 -0.19608 -2.98609
H   6.50262  0.30952 -1.43655
H   6.00651  1.23658 -0.00368
H   6.05936 -0.55265  0.07021

56
D (R = m-OMe)
C  -1.25616 -0.00238  2.35392
C  -2.23227  0.88526  1.80386
C  -1.86911  1.97149  0.93438
C  -0.50030  2.20237  0.58074
C   0.49685  1.30390  1.09568
C   0.10724  0.20765  1.93025
Ru -1.10307  0.07665  0.12212
O  -2.84726 -0.79509 -0.62418
C  -4.00547 -0.16443 -0.74037
O  -4.29831  0.95462 -0.29270
C  -0.17513  3.36938 -0.34520
C   1.23330  3.32249 -0.95793
C  -1.63508 -1.14223  3.26674
N  -0.39002 -1.93790 -0.27774
N   0.89349 -2.44000 -0.23663
C   0.87963 -3.79971 -0.41429
C  -0.44224 -4.19418 -0.56981
C  -1.19187 -3.00318 -0.48370
C   2.08677 -1.65594 -0.11662
C   2.36686 -0.62799 -1.02976
C   3.58372  0.06652 -0.94224
C   4.52883 -0.27843  0.04800
C   4.23951 -1.31822  0.96040
C   3.02344 -2.00000  0.88011
Cl -0.68833  0.50397 -2.23056
C  -0.40424  4.69760  0.41800
C  -5.01374 -0.98159 -1.55651
H   3.78682  0.86437 -1.66024
H  -2.66986  2.53886  0.45703
H   1.53819  1.39164  0.78199
H   0.87020 -0.52141  2.22404
H  -3.29675  0.68739  1.95353
H  -0.90502  3.31088 -1.17448
H   1.38409  2.38363 -1.51343
H   1.35790  4.16122 -1.66368
H   2.01839  3.42282 -0.18596
H  -0.23800  5.55454 -0.25688
H  -1.42992  4.77159  0.81552
H   0.29727  4.79324  1.26598
H  -0.97915 -2.01467  3.11274
H  -1.54521 -0.83683  4.32588
H  -2.67638 -1.45854  3.09513
H  -4.76398 -0.88246 -2.62680
H  -6.03011 -0.59694 -1.38982
H  -4.96606 -2.05288 -1.30353
H  -2.26042 -2.81766 -0.56857
H  -0.81519 -5.20148 -0.73961
H   1.81638 -4.35142 -0.45381
H   1.61995 -0.36095 -1.78737
O   5.74530  0.32526  0.21024
H   4.98159 -1.56965  1.72317
H   2.79369 -2.80295  1.58821
C   6.08653  1.38183 -0.69371
H   7.08666  1.72192 -0.38997
H   6.12261  1.02581 -1.74030
H   5.37463  2.22534 -0.62066

62
D OAc(R = m-OMe)
C   3.70309  1.64579 -0.83874
C   2.65797  1.27921  0.03747
C   2.76314  0.11272  0.80631
C   3.90142 -0.70118  0.69224
C   4.95319 -0.33325 -0.17291
C   4.84576  0.85081 -0.93670
N   1.54009  2.16735  0.16479
N   0.20518  1.82242  0.03957
C  -0.47476  2.99065  0.05686
C   0.39967  4.08754  0.19910
C   1.66734  3.52966  0.26584
Ru -0.85361 -0.06208 -0.18649
O  -0.02235 -0.55417  1.67313
C  -0.01294 -1.76713  2.19777
C   0.37165 -1.74063  3.68317
C  -2.14665  0.05677 -1.97376
C  -2.57570 -1.08410 -1.19282
C  -1.60105 -2.04938 -0.80837
C  -0.22235 -1.90388 -1.21041
C   0.20350 -0.82620 -2.03803
C  -0.78578  0.17707 -2.36918
C  -4.04145 -1.19978 -0.79595
C  -4.81728 -1.83210 -1.97880
C   1.61682 -0.73104 -2.55359
O  -2.18706  0.75070  1.22401
C  -3.18598  1.56740  0.98448
C  -3.97395  1.90623  2.25557
C  -4.28444 -1.97859  0.50853
O  -3.48843  2.08605 -0.11288
O  -0.28467 -2.83659  1.62692
H  -2.84750  0.87387 -2.15676
H  -1.84486 -2.84599 -0.10591
H   0.50830 -2.61304 -0.81375
H  -0.46077  1.08880 -2.88244
H  -4.40848 -0.16637 -0.66209
H  -3.69025 -1.56169  1.33701
H  -5.35180 -1.92200  0.78160
H  -4.03187 -3.04834  0.40144
H  -5.89586 -1.86640 -1.74862
H  -4.68633 -1.25464 -2.90966
H  -4.47595 -2.86549 -2.16703
H   2.33277 -1.20270 -1.86286
H   1.69012 -1.24847 -3.52870
H   1.92578  0.31451 -2.70656
H  -4.10862  1.01572  2.88870
H  -4.94814  2.34100  1.98885
H  -3.40553  2.64585  2.84578
H  -0.49985 -1.40297  4.26993
H   0.65635 -2.74877  4.01763
H   1.18781 -1.02647  3.87831
H  -1.55986  2.96842 -0.06196
H   0.13580  5.14065  0.25920
H   2.65144  3.97284  0.40044
H   1.93549 -0.15645  1.46997
H   3.96143 -1.60943  1.29646
O   6.10931 -1.04434 -0.34669
H   5.66555  1.11866 -1.60906
H   3.61106  2.54933 -1.44980
C   6.25964 -2.25445  0.40290
H   7.23818 -2.66400  0.11468
H   6.24958 -2.06238  1.49222
H   5.46842 -2.98719  0.15599

55
E (R = m-OMe)
C  -2.47669  0.96119 -0.10080
C  -1.90675  0.79148  1.17095
C  -2.52629 -0.03696  2.12926
C  -3.71324 -0.69737  1.81033
C  -4.29758 -0.53599  0.52994
C  -3.66673  0.29314 -0.42735
N  -0.72216  1.51297  1.53860
N   0.47916  1.40114  0.87619
C   1.32113  2.27629  1.47733
C   0.67257  2.94746  2.53066
C  -0.62407  2.44331  2.53635
Ru  1.03395 -0.00515 -0.61673
O   2.29171  1.59725 -1.26542
C   1.34152  2.10442 -1.97965
C   1.50881  3.39791 -2.71823
C   1.46850 -1.65664 -2.01170
C   2.51642 -1.53524 -1.05123
C   2.27698 -1.59427  0.37249
C   0.91148 -1.71605  0.77902
C  -0.16426 -1.81696 -0.16570
C   0.10021 -1.77583 -1.57474
C   3.45090 -1.52612  1.34118
C   4.13505 -2.91634  1.39405
C  -1.02177 -1.80684 -2.57769
C   3.07778 -1.03986  2.75221
O   0.23548  1.43915 -1.99699
H   1.08789  3.70680  3.18882
H   1.26118  4.23749 -2.04532
H   2.55277  3.51855 -3.04327
H   0.82972  3.43631 -3.58222
H   4.17653 -0.80972  0.90869
H  -2.07772 -0.15670  3.12062
H  -4.21773 -1.33885  2.53784
H  -4.10949  0.44704 -1.41400
O  -5.45632 -1.21349  0.32876
H  -1.49602  2.69018  3.13849
H  -1.99155  1.61277 -0.83328
H   1.69068 -1.55037 -3.07717
H  -1.19747 -1.84130  0.18984
H   3.53014 -1.31287 -1.40223
H   0.66587 -1.64271  1.84199
H   5.02893 -2.87179  2.03756
H   3.45175 -3.67549  1.81218
H   4.45368 -3.25741  0.39495
H   3.99081 -0.92282  3.35769
H   2.55929 -0.06663  2.72988
H   2.43565 -1.76788  3.27873
H  -0.79137 -1.18489 -3.45660
H  -1.16901 -2.84558 -2.92592
H  -1.96446 -1.45683 -2.13080
H   2.34177  2.36820  1.11115
C  -6.12694 -1.05677 -0.93276
H  -7.03385 -1.67180 -0.86171
H  -6.40869 -0.00308 -1.10874
H  -5.50149 -1.42003 -1.76883

55
TS(E-F) (R = m-OMe)
C   1.73182  0.30268  0.50155
C   1.44686  1.67279  0.66913
C   2.33937  2.65266  0.19682
C   3.52667  2.25766 -0.41973
C   3.83628  0.88323 -0.58813
C   2.92545 -0.09411 -0.13434
N   0.22382  2.03068  1.29639
N  -0.85375  1.19615  1.15724
C  -1.83439  1.70093  1.93304
C  -1.39506  2.88536  2.56195
C  -0.08022  3.06413  2.14262
Ru -0.66677 -0.56206  0.01045
O  -1.19888 -1.38780  1.85787
C  -0.26005 -2.18219  2.33347
C  -0.59964 -2.85927  3.64985
C  -1.57380 -2.31560 -0.97363
C  -2.49684 -1.21182 -0.90919
C  -2.17476  0.07270 -1.48503
C  -0.87455  0.23246 -2.08248
C   0.05360 -0.84346 -2.05757
C  -0.28128 -2.15739 -1.54296
C  -3.21712  1.18090 -1.46380
C  -4.26688  0.87465 -2.56614
C   0.72183 -3.28139 -1.55226
C  -2.64941  2.60133 -1.62598
O   0.83915 -2.35127  1.75896
H  -1.95654  3.51825  3.24499
H  -0.02652 -2.37135  4.45647
H  -1.67091 -2.79307  3.88481
H  -0.28019 -3.91191  3.61231
H  -3.73217  1.11745 -0.48539
H   2.10192  3.71594  0.29644
H   4.24032  2.99929 -0.78856
H   3.15123 -1.16062 -0.20034
O   5.02788  0.62521 -1.18295
H   0.66500  3.81382  2.39858
H   1.20252 -0.50581  1.07663
H  -1.82469 -3.25065 -0.46364
H   1.07899 -0.66224 -2.39419
H  -3.44367 -1.33684 -0.37495
H  -0.55839  1.20758 -2.45861
H  -5.06675  1.63229 -2.53641
H  -3.80637  0.90584 -3.56824
H  -4.73117 -0.11612 -2.43236
H  -3.45902  3.33825 -1.50259
H  -1.87206  2.82542 -0.87779
H  -2.22508  2.75711 -2.63312
H   0.64086 -3.89568 -0.64318
H   0.54756 -3.92733 -2.43187
H   1.75106 -2.89717 -1.61676
H  -2.78700  1.18113  2.00742
C   5.42594 -0.74695 -1.33874
H   6.41224 -0.71420 -1.82003
H   5.50831 -1.25305 -0.36014
H   4.71957 -1.29847 -1.98652

55
F (R = m-OMe)
C  -1.13230 -0.43636  0.02538
C  -1.35537 -1.06854  1.27768
C  -2.50719 -1.82322  1.56018
C  -3.48939 -1.95810  0.57976
C  -3.32078 -1.34075 -0.68177
C  -2.15054 -0.58812 -0.95043
N  -0.31929 -0.87808  2.22711
N   0.77031 -0.17472  1.78388
C   1.60997 -0.05809  2.83773
C   1.05901 -0.69946  3.96557
C  -0.16849 -1.21022  3.54383
Ru  0.70488  0.50778 -0.17438
O   0.02859  2.35574  0.74451
C  -1.12107  2.82880  0.93389
C  -1.31576  4.18023  1.56178
C   2.58979  1.55977 -1.02553
C   2.93659  0.27843 -0.55303
C   2.21484 -0.91104 -0.97018
C   1.14739 -0.73750 -1.90798
C   0.78666  0.56675 -2.39922
C   1.46796  1.72700 -1.92689
C   2.65746 -2.27299 -0.45030
C   3.92560 -2.71804 -1.22214
C   1.06073  3.10821 -2.37457
C   1.56535 -3.35518 -0.50624
O  -2.24071  2.20305  0.61072
H   1.49577 -0.78326  4.95781
H  -1.83362  4.06089  2.52833
H  -0.34822  4.67277  1.71854
H  -1.96504  4.80009  0.92263
H   2.94119 -2.12634  0.61050
H  -2.64589 -2.30485  2.53320
H  -4.39947 -2.53359  0.76582
H  -2.02861 -0.11574 -1.92885
O  -4.34120 -1.53101 -1.56214
H  -0.93271 -1.76942  4.07799
H  -2.01015  1.28991  0.25313
H   3.10197  2.44466 -0.63707
H  -0.05309  0.67912 -3.09051
H   3.73528  0.17561  0.18956
H   0.55578 -1.60325 -2.21495
H   4.30356 -3.66838 -0.81085
H   3.69928 -2.87604 -2.29069
H   4.73613 -1.97328 -1.15254
H   1.91979 -4.26724  0.00038
H   0.63649 -3.02691 -0.01077
H   1.32440 -3.63927 -1.54563
H   1.13102  3.83377 -1.54897
H   1.73917  3.45072 -3.17679
H   0.03435  3.12062 -2.77264
H   2.54816  0.48175  2.72954
C  -4.24479 -0.93110 -2.86050
H  -5.16698 -1.21392 -3.38582
H  -4.18568  0.17120 -2.79265
H  -3.37237 -1.31726 -3.42002

47
F1 (R = m-OMe)
C  -1.35425 -1.95048  0.10046
C  -1.21353 -1.76884  1.50257
C  -1.90546 -0.69271  2.17066
C  -2.88505  0.06874  1.43030
C  -3.02427 -0.11618  0.03988
C  -2.20394 -1.07257 -0.67561
Ru -0.79295  0.12576  0.46221
N  -0.39335  2.06039 -0.15641
N   0.92675  2.32462 -0.42977
C   1.08788  3.62944 -0.77501
C  -0.17009  4.24411 -0.72351
C  -1.06038  3.23259 -0.33711
C   1.82401  1.22779 -0.28232
C   1.20959  0.00200  0.11976
C   2.06148 -1.10582  0.27709
C   3.45789 -1.01262  0.05934
C   4.02124  0.22080 -0.33765
C   3.19676  1.34638 -0.50826
C  -1.66552 -0.41810  3.63291
C  -2.35831 -1.21187 -2.18349
C  -1.08670 -1.68406 -2.91134
C  -3.55452 -2.15836 -2.46824
H  -0.39772  5.28444 -0.94234
H  -2.62220 -0.20728 -2.56711
H   3.64912  2.29562 -0.81232
H   5.09411  0.31808 -0.51521
H   1.67216 -2.08258  0.58129
O   4.15870 -2.16090  0.25546
H   2.06552  4.03355 -1.02840
H  -2.13602  3.27150 -0.17741
H  -0.48351 -2.36157  2.06124
H  -0.72874 -2.68459 -0.41362
H  -3.67376  0.55126 -0.53573
H  -3.42175  0.87809  1.93408
H  -3.72858 -2.22073 -3.55498
H  -3.34776 -3.17724 -2.09829
H  -4.48476 -1.80398 -1.99407
H  -0.21612 -1.05551 -2.66075
H  -0.84085 -2.73310 -2.67117
H  -1.24466 -1.63462 -4.00069
H  -1.82857  0.64304  3.87809
H  -2.37296 -1.01557  4.23828
H  -0.64489 -0.69906  3.93529
C   5.58104 -2.13077  0.04722
H   5.93135 -3.14952  0.26009
H   5.82782 -1.86746 -0.99736
H   6.07207 -1.42096  0.73743

48
G (R = m-OMe)
C   1.11296 -1.08425  1.66533
C   0.83155 -2.26318  0.88482
C   1.55980 -2.54239 -0.30552
C   2.66422 -1.66598 -0.65997
C   2.95660 -0.52892  0.11623
C   2.15874 -0.18416  1.28097
Ru  0.72000 -0.44738 -0.39115
Cl  0.03477 -0.80704 -2.69025
C   1.21152 -3.70994 -1.19310
C   2.50912  1.06956  2.07459
C   1.33631  1.64444  2.88841
C  -1.25406 -0.02405 -0.02101
C  -1.65434  1.31777 -0.27180
C  -2.95634  1.78379 -0.05997
C  -3.93560  0.89799  0.41670
C  -3.58108 -0.44433  0.66318
C  -2.25727 -0.88871  0.44084
N  -0.62105  2.14832 -0.77435
N   0.60752  1.55819 -0.88884
C   1.43026  2.48151 -1.43178
C   0.72631  3.68305 -1.65687
C  -0.57863  3.43513 -1.22976
C   3.73216  0.78957  2.98118
H   1.11214  4.60769 -2.07954
H   2.80768  1.83541  1.33107
H  -3.22699  2.82510 -0.26558
H  -4.95261  1.25975  0.58041
H  -2.05192 -1.94810  0.62259
O  -4.45271 -1.40409  1.12324
H  -1.46588  4.06291 -1.22715
H   2.46394  2.22272 -1.64832
H  -0.00717 -2.90809  1.16259
H   0.47933 -0.85115  2.52440
H   3.74721  0.15756 -0.20672
H   3.19895 -1.83995 -1.59804
H   4.04564  1.70947  3.50405
H   3.48559  0.03103  3.74481
H   4.59374  0.41647  2.40180
H   0.44525  1.79554  2.25734
H   1.05814  0.98137  3.72673
H   1.62155  2.61610  3.32540
H   1.02305 -3.35443 -2.22080
H   2.04170 -4.43874 -1.21497
H   0.30523 -4.22444 -0.83792
C  -5.80790 -1.01242  1.33739
H  -6.33090 -1.91455  1.68721
H  -5.89057 -0.22218  2.10899
H  -6.28364 -0.65465  0.40389
 
54
G OAc (R = m-OMe)
C   0.53778  0.82874  3.77549
N   0.55725  0.60872  2.42749
N  -0.67098  0.19507  1.99015
C  -1.47016  0.14590  3.07784
C  -0.75186  0.54182  4.22555
C   1.57375  0.66413  1.43876
C   1.15823  0.25480  0.14793
C   2.15310  0.20973 -0.85078
C   3.48348  0.59347 -0.57400
C   3.84673  1.03519  0.71791
C   2.88833  1.06261  1.73308
Ru -0.81325 -0.28644 -0.02541
O  -0.11125 -2.12190  0.70558
C   0.44698 -3.03765 -0.06274
C   1.03710 -4.19164  0.75809
C  -2.58502  0.97056 -0.33298
C  -3.10469 -0.37466 -0.42891
C  -2.47393 -1.31153 -1.28181
C  -1.36389 -0.86666 -2.10185
C  -0.94227  0.49279 -2.06984
C  -1.55659  1.46611 -1.20047
C  -2.89284 -2.75945 -1.32462
C  -1.09777  2.91872 -1.23217
C  -1.80864  3.66670 -2.38580
O   0.53848 -3.02487 -1.30350
C  -1.28040  3.66208  0.10294
H   1.88994 -0.17223 -1.83961
O   4.50655  0.57141 -1.49199
H  -2.50281 -0.17910  2.97261
H   0.45369 -4.37715  1.67296
H   1.08866 -5.10202  0.14264
H   2.06306 -3.92148  1.06346
H   4.88220  1.33119  0.90523
H   3.17435  1.38179  2.74118
H  -1.11839  0.60952  5.24716
H   1.42782  1.15719  4.30601
H  -0.07869  0.79612 -2.67168
H  -3.91152 -0.69620  0.23639
H  -3.00546  1.63823  0.42560
H  -0.79920 -1.60356 -2.67425
H  -0.01355  2.89639 -1.45738
H  -1.64789  3.16472 -3.35491
H  -2.89773  3.71529 -2.20811
H  -1.43161  4.70067 -2.47015
H  -2.00480 -3.40370 -1.41918
H  -3.45315 -3.04624 -0.42086
H  -3.53934 -2.93928 -2.20345
H  -2.34801  3.80628  0.34825
H  -0.80336  3.11562  0.93286
H  -0.82480  4.66473  0.04252
C   4.21046  0.06612 -2.79486
H   5.15758  0.10365 -3.35296
H   3.84698 -0.97798 -2.75588
H   3.45755  0.68985 -3.31509

55
D (R = m-Me)
C  -0.98065 -0.02789  2.36092
C  -2.08135  0.71528  1.83247
C  -1.89144  1.81784  0.92884
C  -0.57701  2.21315  0.51894
C   0.54435  1.46083  1.01172
C   0.32861  0.34379  1.88098
Ru -0.91995  0.01730  0.12385
O  -2.56746 -1.08393 -0.53586
C  -3.79923 -0.60593 -0.62199
O  -4.21434  0.47918 -0.18808
C  -0.43586  3.39058 -0.43936
C   0.94407  3.50786 -1.10526
C  -1.17877 -1.18661  3.30654
N   0.02623 -1.90537 -0.26528
N   1.36011 -2.25276 -0.24051
C   1.50358 -3.60973 -0.38346
C   0.23482 -4.15985 -0.49910
C  -0.64804 -3.06274 -0.42422
C   2.45726 -1.33230 -0.18304
C   2.56512 -0.28223 -1.11132
C   3.70007  0.53974 -1.07254
C   4.73965  0.33126 -0.13970
C   4.60309 -0.72951  0.77847
C   3.47113 -1.55776  0.76548
Cl -0.64466  0.43448 -2.24946
C  -0.80326  4.69565  0.30986
C  -4.72495 -1.56354 -1.38118
H   3.78356  1.35865 -1.79605
H  -2.77479  2.26738  0.47216
H   1.55376  1.67345  0.65658
H   1.18853 -0.27541  2.15897
H  -3.10573  0.38724  2.02675
H  -1.18259  3.22286 -1.23819
H   1.19288  2.58395 -1.65044
H   0.93587  4.33956 -1.82988
H   1.73806  3.72374 -0.36698
H  -0.77089  5.55182 -0.38531
H  -1.81502  4.64900  0.74548
H  -0.08903  4.89691  1.12821
H  -0.41095 -1.96308  3.15609
H  -1.11149 -0.84641  4.35670
H  -2.16900 -1.64837  3.16498
H  -4.52960 -1.45983 -2.46230
H  -5.77503 -1.30586 -1.18197
H  -4.53277 -2.61382 -1.10931
H  -1.73286 -3.00558 -0.48317
H  -0.02035 -5.20801 -0.63621
H   2.49771 -4.04852 -0.43349
H   1.75513 -0.11061 -1.83092
C   5.97591  1.20419 -0.14641
H   5.39025 -0.90841  1.51943
H   3.36834 -2.37371  1.48849
H   5.72807  2.25498 -0.37090
H   6.49915  1.17435  0.82311
H   6.69299  0.86900 -0.91827

61
D OAc(R = m-Me)
C   4.03613  1.18951 -0.80396
C   2.94482  0.95466  0.05526
C   2.91971 -0.18590  0.87233
C   3.98812 -1.09183  0.81095
C   5.10118 -0.87509 -0.02887
C   5.10400  0.28259 -0.83368
N   1.90856  1.94366  0.11316
N   0.54862  1.71053  0.00083
C  -0.02529  2.93316 -0.04666
C   0.94211  3.95542  0.04496
C   2.15568  3.29340  0.14514
Ru -0.67787 -0.07909 -0.17813
O   0.07095 -0.57526  1.71278
C  -0.03839 -1.76547  2.27800
C   0.32851 -1.72281  3.76715
C  -1.92476  0.09304 -1.99475
C  -2.47019 -0.97283 -1.18138
C  -1.59644 -2.00993 -0.74422
C  -0.20387 -2.00821 -1.12380
C   0.33354 -1.00581 -1.98055
C  -0.55243  0.07157 -2.36724
C  -3.94546 -0.93737 -0.80516
C  -4.76142 -1.54792 -1.97219
C   1.75742 -1.06214 -2.47242
O  -1.95532  0.90572  1.17588
C  -2.86927  1.80214  0.88774
C  -3.64713  2.25600  2.12874
C  -4.27254 -1.63284  0.52786
O  -3.10061  2.30841 -0.23264
O  -0.40121 -2.82383  1.73837
H  -2.54317  0.96430 -2.22006
H  -1.92589 -2.75367 -0.01907
H   0.45090 -2.76686 -0.68815
H  -0.13532  0.92911 -2.90667
H  -4.21823  0.12990 -0.72101
H  -3.64575 -1.23939  1.34376
H  -5.33132 -1.46234  0.78646
H  -4.12339 -2.72544  0.46850
H  -5.84129 -1.47432 -1.75783
H  -4.56741 -1.02599 -2.92460
H  -4.51357 -2.61523 -2.11087
H   2.41544 -1.57226 -1.75216
H   1.79606 -1.62062 -3.42666
H   2.16508 -0.05644 -2.65805
H  -3.87461  1.40459  2.78850
H  -4.57220  2.76754  1.82580
H  -3.02504  2.96180  2.70611
H  -0.51293 -1.28152  4.32844
H   0.51027 -2.74112  4.14008
H   1.20814 -1.08478  3.94962
H  -1.10750  3.00011 -0.17622
H   0.77138  5.02924  0.05116
H   3.17439  3.65497  0.26482
H   2.05389 -0.35261  1.52084
H   3.96015 -1.98488  1.44577
C   6.26659 -1.84040 -0.04434
H   5.94818  0.47191 -1.50630
H   4.03794  2.06839 -1.45663
H   6.81721 -1.79678 -0.99831
H   6.98700 -1.60539  0.76091
H   5.93324 -2.87951  0.11291

54
E (R = m-Me)
C   0.12750 -1.51994 -1.86741
C   1.50042 -1.22537 -2.19796
C   2.49207 -1.19804 -1.17435
C   2.19516 -1.51864  0.20401
C   0.82890 -1.80848  0.50578
C  -0.19286 -1.82293 -0.50397
Ru  0.87278  0.12282 -0.57071
O   2.04884  1.89210 -0.80871
C   1.12403  2.45771 -1.51290
O   0.07982  1.73703 -1.75004
C   3.31636 -1.52759  1.23532
C   2.84211 -1.33405  2.68589
C  -0.94049 -1.46220 -2.92631
N   0.08927  1.19993  1.08793
N  -1.15525  1.10181  1.66606
C  -1.19510  1.82524  2.82662
C   0.05530  2.40405  3.01620
C   0.82017  1.99280  1.90865
C  -2.26217  0.40802  1.07010
C  -2.70860  0.75621 -0.21621
C  -3.82728  0.09783 -0.74690
C  -4.52066 -0.89237 -0.01539
C  -4.04752 -1.21787  1.27444
C  -2.92649 -0.57723  1.82132
C  -5.75601 -1.55637 -0.57952
C   1.24889  3.86985 -1.99900
C   4.12268 -2.84306  1.08372
H   0.36659  3.04767  3.83540
H   0.87815  4.55864 -1.21978
H   2.30351  4.11333 -2.19528
H   0.64434  4.01745 -2.90558
H   3.98996 -0.68734  0.97625
H  -2.56594 -0.83959  2.82119
H  -4.56480 -1.98397  1.86175
H  -4.18451  0.37692 -1.74430
H  -2.12121  1.89656  3.39319
H  -2.18733  1.53029 -0.78673
H   1.75918 -0.91966 -3.21561
H  -1.23529 -1.98444 -0.21826
H   3.49868 -0.84532 -1.42430
H   0.53251 -1.93927  1.55012
H   4.98197 -2.83939  1.77412
H   3.49573 -3.71882  1.32450
H   4.51161 -2.97295  0.06003
H   3.71475 -1.25311  3.35359
H   2.23911 -0.41809  2.80500
H   2.24693 -2.19447  3.03946
H  -0.73095 -0.67162 -3.66365
H  -0.97102 -2.42745 -3.46419
H  -1.93186 -1.28332 -2.48407
H   1.85269  2.21702  1.64816
H  -5.74015 -1.57879 -1.68080
H  -5.86582 -2.58948 -0.21250
H  -6.66512 -1.00526 -0.27732

54
TS(E-F) (R = m-Me)
C   0.60529  1.98840 -1.74903
C   1.84198  2.00902 -1.04868
C   2.56427  0.79249 -0.77956
C   2.10060 -0.48252 -1.27472
C   0.85918 -0.50684 -2.00307
C   0.11827  0.69290 -2.18169
Ru  0.56986  0.52529 -0.02641
O   1.03547  1.46381  1.78660
C   0.16691  2.41258  2.07474
O  -0.83329  2.65020  1.36021
C   2.94431 -1.72598 -1.03640
C   2.17431 -3.05402 -1.13402
C  -0.19657  3.24270 -1.97876
N   0.37359 -1.10427  1.29945
N  -0.81928 -1.77341  1.39122
C  -0.75261 -2.73624  2.36391
C   0.52271 -2.68136  2.91616
C   1.18721 -1.64192  2.22948
C  -1.90673 -1.33830  0.58749
C  -1.96340  0.02723  0.23777
C  -3.01393  0.47860 -0.58491
C  -4.01078 -0.39917 -1.05298
C  -3.91763 -1.76210 -0.68428
C  -2.87561 -2.24021  0.12190
C  -5.16649  0.09555 -1.89238
C   0.45326  3.18287  3.35142
C   4.13238 -1.69963 -2.03576
H   0.91575 -3.29913  3.72007
H  -0.27713  2.87792  4.11988
H   1.46795  2.99572  3.72891
H   0.30549  4.25844  3.16956
H   3.36497 -1.63739 -0.01575
H  -2.80764 -3.30488  0.36487
H  -4.67319 -2.46821 -1.04484
H  -3.07643  1.54779 -0.81378
H  -1.61807 -3.35045  2.60192
H  -1.39152  0.82407  0.78922
H   2.18642  2.94395 -0.59631
H  -0.88228  0.63347 -2.62072
H   3.46000  0.82992 -0.15204
H   0.42989 -1.45739 -2.32635
H   4.79336 -2.56134 -1.84790
H   3.77317 -1.76735 -3.07672
H   4.73443 -0.78133 -1.93937
H   2.83831 -3.88700 -0.85296
H   1.30066 -3.07738 -0.46281
H   1.83195 -3.25078 -2.16489
H  -0.08589  3.94725 -1.14133
H   0.14996  3.73841 -2.90384
H  -1.26706  3.01817 -2.09931
H   2.19105 -1.24498  2.36363
H  -4.98746  1.11307 -2.27288
H  -5.35173 -0.56792 -2.75372
H  -6.09788  0.12185 -1.29911

54
F (R = m-Me)
C   1.57380  2.08451 -1.37380
C   2.45852  1.87113 -0.24591
C   2.82928  0.56522  0.13018
C   2.36989 -0.59994 -0.60602
C   1.54799 -0.37113 -1.75537
C   1.16648  0.95986 -2.14968
Ru  0.55880  0.55393 -0.04677
O  -0.51531  2.17807  0.91814
C  -1.71887  2.53794  0.85800
O  -2.64737  1.89795  0.16689
C   2.82964 -1.98582 -0.17118
C   1.91410 -3.13058 -0.63860
C   1.12781  3.48066 -1.72864
N   0.21363 -0.42863  1.74907
N  -0.87047 -1.26739  1.79520
C  -1.01273 -1.79470  3.04834
C   0.01136 -1.27557  3.83802
C   0.75091 -0.42565  2.98863
C  -1.61506 -1.37615  0.59281
C  -1.15716 -0.53587 -0.46013
C  -1.88596 -0.61922 -1.67238
C  -2.99815 -1.47604 -1.84443
C  -3.39310 -2.28685 -0.75880
C  -2.70863 -2.24420  0.46226
C  -3.75023 -1.52450 -3.15579
C  -2.20745  3.75674  1.58889
C   4.28711 -2.20478 -0.65081
H   0.19817 -1.48592  4.88837
H  -2.94776  3.45400  2.34833
H  -1.37010  4.27462  2.07256
H  -2.72358  4.43143  0.88680
H   2.83525 -1.98138  0.93668
H  -3.02879 -2.88289  1.29166
H  -4.24936 -2.96028 -0.86781
H  -1.58889  0.00949 -2.52069
H  -1.82033 -2.48324  3.28459
H  -2.23605  1.07113 -0.23605
H   2.75574  2.72426  0.37071
H   0.50917  1.10812 -3.01082
H   3.43437  0.41434  1.03076
H   1.15328 -1.22367 -2.31309
H   4.66363 -3.17361 -0.28373
H   4.33988 -2.21490 -1.75310
H   4.96681 -1.41705 -0.28489
H   2.24162 -4.07828 -0.18168
H   0.86281 -2.95818 -0.35385
H   1.95998 -3.26980 -1.73288
H   0.91708  4.07554 -0.82601
H   1.93262  3.99452 -2.28488
H   0.23041  3.47083 -2.36628
H   1.62406  0.18707  3.20223
H  -3.29509 -0.86455 -3.91103
H  -3.76896 -2.54845 -3.56747
H  -4.80116 -1.21223 -3.02439

46
F1 (R = m-Me)
C  -1.61483 -1.67375  0.12414
C  -1.41896 -1.51511  1.52245
C  -1.80835 -0.28959  2.17903
C  -2.56624  0.68677  1.43172
C  -2.76140  0.52475  0.04487
C  -2.22014 -0.61870 -0.66023
Ru -0.53680  0.19349  0.45387
N   0.33999  1.96611 -0.17530
N   1.68304  1.88199 -0.44572
C   2.17572  3.10063 -0.79694
C   1.11874  4.01617 -0.75275
C  -0.00283  3.26710 -0.36269
C   2.27025  0.59219 -0.28879
C   1.36708 -0.43280  0.11738
C   1.92403 -1.72451  0.27641
C   3.28913 -2.00195  0.06164
C   4.12784 -0.93691 -0.33949
C   3.63106  0.36330 -0.51724
C  -1.49680 -0.06822  3.63677
C  -2.41915 -0.73358 -2.16502
C  -1.31994 -1.52872 -2.89243
C  -3.82219 -1.34143 -2.42935
H   1.16456  5.07883 -0.97786
H  -2.41723  0.29987 -2.56247
H   4.30694  1.16671 -0.82653
H   5.19172 -1.12581 -0.51760
H   1.27404 -2.55168  0.58546
C   3.85258 -3.39197  0.25330
H   3.22491  3.23854 -1.04903
H  -1.03258  3.58261 -0.20663
H  -0.86087 -2.26784  2.08665
H  -1.20424 -2.55058 -0.38273
H  -3.22372  1.32848 -0.53723
H  -2.87356  1.61326  1.92575
H  -4.01609 -1.37098 -3.51411
H  -3.88330 -2.37407 -2.04509
H  -4.62456 -0.75174 -1.95586
H  -0.31390 -1.14421 -2.65594
H  -1.35270 -2.60250 -2.63822
H  -1.46914 -1.45416 -3.98156
H  -1.38382  1.00223  3.86916
H  -2.32849 -0.45988  4.25224
H  -0.57871 -0.59519  3.93925
H   3.06332 -4.11882  0.50124
H   4.36529 -3.74492 -0.65802
H   4.59636 -3.41057  1.06919

47
G (R = m-Me)
C   1.23958 -0.85342  1.65335
C   0.99247 -2.11978  1.01051
C   1.58449 -2.43027 -0.24586
C   2.52834 -1.48283 -0.81587
C   2.79197 -0.25754 -0.17597
C   2.11748  0.10928  1.05804
Ru  0.51131 -0.44758 -0.37137
Cl -0.41041 -1.06887 -2.52784
C   1.25604 -3.70187 -0.98576
C   2.42487  1.45870  1.69754
C   1.31230  1.98119  2.62344
C  -1.43775 -0.20585  0.22715
C  -2.01662  1.05819 -0.05256
C  -3.32707  1.40687  0.30487
C  -4.11789  0.45511  0.96069
C  -3.60918 -0.82977  1.24472
C  -2.28081 -1.13224  0.87303
N  -1.15706  1.95216 -0.74044
N   0.10590  1.48665 -0.98423
C   0.73861  2.44338 -1.69590
C  -0.12247  3.54279 -1.90085
C  -1.32285  3.19527 -1.28194
C   3.78091  1.38814  2.44074
H   0.09662  4.46534 -2.43318
H   2.53333  2.18103  0.86389
H  -3.73275  2.39895  0.07864
H  -5.14365  0.71124  1.24769
H  -1.90563 -2.14097  1.08345
C  -4.48462 -1.87746  1.90115
H  -2.26879  3.72400 -1.19866
H   1.75831  2.27823 -2.03555
H   0.27627 -2.81930  1.45122
H   0.70343 -0.60926  2.57356
H   3.45251  0.47267 -0.65662
H   2.95177 -1.68587 -1.80364
H   4.05365  2.37855  2.84388
H   3.72550  0.67994  3.28614
H   4.59536  1.05508  1.77523
H   0.33381  1.98049  2.11590
H   1.22647  1.37246  3.54098
H   1.53895  3.01307  2.93995
H   0.90197 -3.46130 -2.00301
H   2.15076 -4.34553 -1.06322
H   0.46300 -4.26801 -0.47302
H  -3.88488 -2.61135  2.46515
H  -5.21014 -1.42300  2.59695
H  -5.06512 -2.44135  1.14738

53
G OAc (R = m-Me)
C   1.93507  0.26788  3.30220
N   1.48555  0.24372  2.01206
N   0.14571 -0.03051  1.97409
C  -0.24952 -0.18948  3.25436
C   0.84467 -0.00527  4.12737
C   2.11866  0.39202  0.75015
C   1.25812  0.20104 -0.36205
C   1.87095  0.27344 -1.62841
C   3.24483  0.55944 -1.79882
C   4.04113  0.76630 -0.65400
C   3.48567  0.67827  0.62994
Ru -0.69668 -0.23301  0.08632
O   0.06085 -2.17134  0.35034
C   0.20147 -3.04221 -0.63064
C   0.95645 -4.29841 -0.17629
C  -2.34048  1.15207  0.51557
C  -2.98953 -0.13990  0.48983
C  -2.77851 -1.01130 -0.60361
C  -1.96653 -0.54646 -1.71280
C  -1.43525  0.77362 -1.71722
C  -1.62338  1.67811 -0.60899
C  -3.32974 -2.41458 -0.62491
C  -1.06587  3.09449 -0.67474
C  -2.04730  4.00717 -1.44887
O  -0.18605 -2.92190 -1.80643
C  -0.71935  3.69527  0.69895
H   1.27150  0.06766 -2.52292
C   3.84273  0.65540 -3.18738
H  -1.28652 -0.43597  3.47112
H   0.74971 -4.53524  0.87870
H   0.69138 -5.14911 -0.82142
H   2.04082 -4.11517 -0.27299
H   5.10893  0.98486 -0.76516
H   4.11797  0.81812  1.51363
H   0.84411 -0.06433  5.21325
H   2.97891  0.46567  3.53194
H  -0.80320  1.08939 -2.55412
H  -3.55404 -0.48333  1.36201
H  -2.41607  1.75495  1.42595
H  -1.69799 -1.24884 -2.50281
H  -0.12690  3.03070 -1.25862
H  -2.26804  3.60646 -2.45268
H  -3.00452  4.10207 -0.90594
H  -1.62394  5.01923 -1.57082
H  -2.58921 -3.10000 -1.06586
H  -3.59039 -2.76333  0.38685
H  -4.24223 -2.45175 -1.24841
H  -1.62413  3.87603  1.30678
H  -0.04568  3.03215  1.26594
H  -0.21738  4.66889  0.56988
H   4.92952  0.46904 -3.17441
H   3.37996 -0.07296 -3.87452
H   3.68848  1.65944 -3.62559

52
D (R = m-F)
C  -0.98556 -0.03078  2.36337
C  -2.09540  0.68971  1.82297
C  -1.91855  1.79155  0.91603
C  -0.60857  2.21067  0.51592
C   0.52237  1.48112  1.02063
C   0.32033  0.36329  1.89219
Ru -0.90747  0.00564  0.12624
O  -2.52874 -1.12906 -0.53893
C  -3.76881 -0.67389 -0.63636
O  -4.20582  0.40598 -0.21159
C  -0.48159  3.38884 -0.44328
C   0.90005  3.52979 -1.10097
C  -1.16992 -1.18795  3.31358
N   0.07437 -1.90093 -0.24897
N   1.41552 -2.22097 -0.23592
C   1.58604 -3.57518 -0.37923
C   0.32797 -4.15109 -0.48227
C  -0.57673 -3.07219 -0.40095
C   2.49127 -1.27705 -0.18269
C   2.57226 -0.22992 -1.11910
C   3.68429  0.62347 -1.09560
C   4.69686  0.40595 -0.15138
C   4.63043 -0.63575  0.78227
C   3.51137 -1.48058  0.76645
Cl -0.62514  0.41869 -2.24738
C  -0.87600  4.68804  0.30272
C  -4.67161 -1.65238 -1.39605
H   3.77858  1.44492 -1.81070
H  -2.80629  2.22302  0.45056
H   1.53061  1.71542  0.67586
H   1.18900 -0.23827  2.18176
H  -3.11508  0.34385  2.01082
H  -1.22076  3.20764 -1.24619
H   1.16756  2.61043 -1.64495
H   0.88175  4.36088 -1.82594
H   1.68636  3.75982 -0.35888
H  -0.85422  5.54379 -0.39326
H  -1.88939  4.62434  0.73231
H  -0.17010  4.90240  1.12486
H  -0.38410 -1.94883  3.17709
H  -1.12212 -0.83993  4.36219
H  -2.14842 -1.67150  3.16364
H  -4.47285 -1.54915 -2.47659
H  -5.72741 -1.41406 -1.20325
H  -4.46070 -2.69764 -1.11892
H  -1.66285 -3.03763 -0.45339
H   0.09315 -5.20442 -0.61589
H   2.58825 -3.99415 -0.43805
H   1.75588 -0.08169 -1.83745
F   5.77306  1.22753 -0.13895
H   5.43863 -0.77099  1.50537
H   3.42702 -2.29807  1.48944
 
58
D OAc(R = m-F)
C   4.05740  1.12251 -0.81791
C   2.96454  0.90628  0.04642
C   2.92255 -0.22540  0.87778
C   3.97327 -1.15267  0.83351
C   5.05866 -0.91937 -0.02052
C   5.11998  0.20958 -0.84693
N   1.94348  1.90991  0.09972
N   0.58138  1.69469 -0.02666
C   0.02530  2.92468 -0.08660
C   1.00591  3.93416  0.00954
C   2.20908  3.25663  0.12680
Ru -0.66373 -0.08233 -0.17853
O   0.08734 -0.55477  1.71951
C  -0.06541 -1.72568  2.31643
C   0.30607 -1.65921  3.80322
C  -1.90109  0.07818 -2.00321
C  -2.47059 -0.96209 -1.17398
C  -1.61840 -2.00635 -0.71201
C  -0.22454 -2.03789 -1.08458
C   0.33576 -1.06378 -1.95944
C  -0.52748  0.02334 -2.36871
C  -3.94703 -0.89296 -0.80766
C  -4.76667 -1.50562 -1.97117
C   1.75868 -1.15909 -2.44800
O  -1.92974  0.93488  1.16047
C  -2.82954  1.84123  0.85797
C  -3.60561  2.32137  2.08983
C  -4.29599 -1.56236  0.53310
O  -3.04818  2.33695 -0.26957
O  -0.46966 -2.78194  1.80402
H  -2.50230  0.95573 -2.24967
H  -1.96522 -2.72965  0.02553
H   0.41373 -2.80134 -0.63282
H  -0.09206  0.86214 -2.92299
H  -4.19999  0.18040 -0.74143
H  -3.66688 -1.16990  1.34767
H  -5.35277 -1.36720  0.78211
H  -4.16832 -2.65844  0.49043
H  -5.84619 -1.40880 -1.76465
H  -4.55729 -1.00148 -2.92987
H  -4.53797 -2.57926 -2.09251
H   2.40323 -1.67638 -1.72066
H   1.78662 -1.73090 -3.39455
H   2.18929 -0.16542 -2.64650
H  -3.84082  1.48319  2.76357
H  -4.52600  2.83516  1.77665
H  -2.97908  3.03239  2.65592
H  -0.52423 -1.18647  4.35545
H   0.46366 -2.67321  4.19817
H   1.20065 -1.03841  3.97180
H  -1.05509  3.00522 -0.22486
H   0.84982  5.01020  0.00808
H   3.23118  3.60564  0.25526
H   2.05276 -0.37082  1.52751
H   3.96535 -2.04364  1.46711
F   6.07913 -1.80946 -0.05090
H   5.97896  0.35505 -1.50684
H   4.06961  1.99782 -1.47454

51
E (R = m-F)
C  -2.73313  0.70429 -0.23055
C  -2.29439  0.33214  1.05384
C  -2.94611 -0.68189  1.78015
C  -4.04868 -1.33975  1.21750
C  -4.47156 -0.96863 -0.06699
C  -3.82884  0.04161 -0.79949
N  -1.21014  1.03595  1.67619
N   0.04147  1.16182  1.11786
C   0.74720  1.95261  1.96161
C  -0.03978  2.33420  3.06464
C  -1.27820  1.74038  2.84779
Ru  0.86105  0.14581 -0.56269
O   1.98567  1.95280 -0.75563
C   1.04745  2.50866 -1.44937
C   1.13403  3.93373 -1.90429
C   1.54418 -1.14263 -2.21617
C   2.52426 -1.11253 -1.18138
C   2.22353 -1.47712  0.18483
C   0.86304 -1.81334  0.46449
C  -0.14748 -1.83190 -0.55620
C   0.17769 -1.48674 -1.90865
C   3.33443 -1.48252  1.22723
C   4.17763 -2.77150  1.04991
C  -0.87917 -1.43763 -2.97902
C   2.84108 -1.33996  2.67734
O   0.02374  1.76429 -1.70495
H   0.25004  2.96883  3.89862
H   0.73647  4.59471 -1.11424
H   2.18247  4.21241 -2.08617
H   0.53282  4.08265 -2.81291
H   3.98758 -0.61810  0.99696
H  -2.59229 -0.95401  2.77934
H  -4.57984 -2.12756  1.75729
H  -4.20697  0.31492 -1.78805
F  -5.52727 -1.59896 -0.61394
H  -2.21300  1.78861  3.40253
H  -2.22099  1.50291 -0.77445
H   1.80436 -0.80466 -3.22318
H  -1.18708 -2.03425 -0.28691
H   3.52257 -0.72463 -1.41170
H   0.56087 -1.98027  1.50203
H   5.02958 -2.76255  1.74925
H   3.57253 -3.66988  1.26130
H   4.58015 -2.86389  0.02744
H   3.70471 -1.25202  3.35574
H   2.21152 -0.44451  2.81388
H   2.26717 -2.22554  3.00280
H  -0.68774 -0.62271 -3.69442
H  -0.87065 -2.38966 -3.54071
H  -1.88223 -1.30435 -2.54725
H   1.77932  2.19836  1.71954

51
TS(E-F) (R = m-F)
C  -1.96566  0.08199  0.14644
C  -1.96635 -1.27489  0.54100
C  -2.94440 -2.16775  0.07321
C  -3.94778 -1.69986 -0.78616
C  -3.94251 -0.35132 -1.17863
C  -2.96684  0.54530 -0.72712
N  -0.92092 -1.71338  1.39593
N   0.29501 -1.08380  1.32143
C   1.06206 -1.61708  2.29272
C   0.34469 -2.61436  2.98860
C  -0.91430 -2.64729  2.39892
Ru  0.57059  0.51563 -0.02564
O   0.98159  1.48433  1.78227
C   0.11033  2.44044  2.03861
C   0.38010  3.23557  3.30335
C   1.92680  1.94956 -1.01119
C   2.60091  0.71506 -0.70211
C   2.12078 -0.55092 -1.20546
C   0.90970 -0.54610 -1.98207
C   0.21229  0.67376 -2.19977
C   0.71934  1.95917 -1.76135
C   2.91599 -1.81601 -0.92045
C   4.14375 -1.83582 -1.87108
C  -0.03371  3.23405 -2.03843
C   2.11071 -3.12151 -1.03558
O  -0.87736  2.66907  1.30413
H   0.69349 -3.21896  3.82238
H  -0.40068  2.99668  4.04481
H   1.36620  3.01100  3.73221
H   0.29797  4.31083  3.08078
H   3.29769 -1.72836  0.11552
H  -2.91695 -3.22354  0.35770
H  -4.72502 -2.36847 -1.16447
H  -3.02149  1.60152 -1.00290
F  -4.90723  0.09092 -2.00536
H  -1.80496 -3.22786  2.62846
H  -1.39972  0.88560  0.70195
H   2.28142  2.87820 -0.55370
H  -0.77005  0.63970 -2.68097
H   3.47179  0.73288 -0.03975
H   0.46690 -1.48650 -2.31661
H   4.77056 -2.71416 -1.64688
H   3.82505 -1.90565 -2.92496
H   4.76851 -0.93451 -1.76001
H   2.73720 -3.97042 -0.71851
H   1.21018 -3.11083 -0.40043
H   1.80486 -3.32053 -2.07741
H   0.06549  3.94753 -1.20707
H   0.36478  3.70602 -2.95494
H  -1.10498  3.04160 -2.20052
H   2.07283 -1.24644  2.44828

51
F (R = m-F)
C  -1.13982 -0.53955 -0.52731
C  -1.63216 -1.40908  0.48969
C  -2.70799 -2.28982  0.30306
C  -3.35259 -2.32769 -0.94103
C  -2.89276 -1.48120 -1.95737
C  -1.81227 -0.60129 -1.77100
N  -0.93575 -1.31568  1.72197
N   0.14144 -0.46673  1.73366
C   0.63199 -0.48479  2.99249
C  -0.13050 -1.35854  3.79573
C  -1.11947 -1.87016  2.95788
Ru  0.54258  0.55927 -0.02561
O  -0.57717  2.15041  0.94051
C  -1.77615  2.51428  0.83252
C  -2.30175  3.70934  1.57562
C   2.43056  1.90255 -0.12793
C   2.80541  0.59485  0.23672
C   2.39011 -0.56129 -0.53892
C   1.60949 -0.31961 -1.71400
C   1.22489  1.01384 -2.09686
C   1.58790  2.12834 -1.28569
C   2.85253 -1.94945 -0.11472
C   4.33242 -2.13528 -0.53684
C   1.14085  3.52608 -1.63205
C   1.97669 -3.09738 -0.64602
O  -2.66838  1.89697  0.07504
H   0.01880 -1.58903  4.84784
H  -3.08455  3.38461  2.28147
H  -1.49150  4.20728  2.12222
H  -2.77618  4.40918  0.86865
H   2.81123 -1.96937  0.99224
H  -3.05102 -2.94671  1.10824
H  -4.19624 -2.99620 -1.12621
H  -1.51494  0.02895 -2.61485
F  -3.50462 -1.50602 -3.15937
H  -1.92839 -2.57061  3.15073
H  -2.23627  1.08628 -0.33273
H   2.69217  2.74690  0.51634
H   0.59990  1.17066 -2.98037
H   3.37874  0.43439  1.15615
H   1.24846 -1.16584 -2.30338
H   4.70821 -3.10633 -0.17505
H   4.43163 -2.12025 -1.63582
H   4.98367 -1.34604 -0.12534
H   2.30067 -4.04988 -0.19679
H   0.91148 -2.94929 -0.40200
H   2.07087 -3.21100 -1.74013
H   0.88596  4.10135 -0.72810
H   1.96306  4.05886 -2.14328
H   0.27202  3.51994 -2.30807
H   1.49041  0.13115  3.25160

43
F1 (R = m-F)
C  -1.66397 -1.63049  0.11318
C  -1.48529 -1.48223  1.51491
C  -1.84272 -0.24624  2.16835
C  -2.55402  0.75833  1.41173
C  -2.73267  0.60637  0.02177
C  -2.22093 -0.55448 -0.67835
Ru -0.53024  0.20105  0.46203
N   0.41297  1.93100 -0.17594
N   1.75448  1.80003 -0.43869
C   2.28944  2.99962 -0.79183
C   1.26360  3.95122 -0.75692
C   0.11556  3.24318 -0.37095
C   2.29805  0.49213 -0.27351
C   1.35477 -0.49725  0.13584
C   1.85539 -1.80709  0.30792
C   3.21151 -2.08306  0.08867
C   4.11801 -1.09045 -0.31273
C   3.65336  0.22076 -0.49691
C  -1.54400 -0.03755  3.63035
C  -2.40085 -0.65983 -2.18588
C  -1.32222 -1.49542 -2.89857
C  -3.82227 -1.21433 -2.47052
H   1.34750  5.01077 -0.98573
H  -2.35465  0.37329 -2.58149
H   4.35480  1.00110 -0.80701
H   5.16733 -1.34774 -0.47546
H   1.20647 -2.63076  0.61938
F   3.66077 -3.34165  0.26506
H   3.34393  3.10229 -1.03873
H  -0.90379  3.59396 -0.22232
H  -0.96243 -2.25499  2.08581
H  -1.27517 -2.51963 -0.38960
H  -3.15880  1.42651 -0.56512
H  -2.83746  1.69346  1.90377
H  -4.00099 -1.23510 -3.55804
H  -3.92745 -2.24442 -2.08916
H  -4.60881 -0.59539 -2.00796
H  -0.30560 -1.14912 -2.64863
H  -1.39865 -2.56745 -2.64664
H  -1.45350 -1.41433 -3.98947
H  -1.39649  1.02783  3.86657
H  -2.39867 -0.39973  4.23235
H  -0.65071 -0.59831  3.94597

44
G (R = m-F)
C  -1.50809  3.07997 -1.34001
N  -1.27330  1.86253 -0.76665
N   0.00719  1.45224 -1.01824
C   0.58113  2.41771 -1.76714
C  -0.33578  3.46732 -1.98835
C  -2.07664  0.94966 -0.03693
C  -1.42717 -0.27658  0.26934
C  -2.20461 -1.22836  0.95849
C  -3.52618 -0.93748  1.32208
C  -4.14240  0.28456  1.02415
C  -3.39906  1.24563  0.32549
Ru  0.51576 -0.44269 -0.36244
Cl -0.42280 -1.16441 -2.47816
F  -4.24231 -1.88072  1.99221
C   1.30684 -0.76397  1.65548
C   1.10527 -2.05579  1.04859
C   1.68436 -2.37017 -0.21273
C   2.56782 -1.39281 -0.82721
C   2.78714 -0.14102 -0.22273
C   2.12537  0.22382  1.01863
C   1.40317 -3.67534 -0.91217
C   2.38455  1.60060  1.61992
C   3.75724  1.60730  2.33552
C   1.26904  2.09606  2.55704
H  -0.17057  4.38373 -2.54987
H   2.44398  2.30655  0.76755
H  -3.85837  2.20544  0.06716
H  -5.17618  0.46645  1.32648
H  -1.80877 -2.21800  1.20352
H  -2.47686  3.56546 -1.25594
H   1.60227  2.29256 -2.11920
H   0.43355 -2.77733  1.52277
H   0.78062 -0.52298  2.58227
H   3.40120  0.60722 -0.73608
H   2.97793 -1.59959 -1.81978
H   3.99388  2.61827  2.70916
H   3.75024  0.91841  3.19843
H   4.57200  1.29402  1.66087
H   0.28166  2.04412  2.06975
H   1.22676  1.50494  3.48896
H   1.45822  3.14318  2.84685
H   1.02922 -3.48114 -1.93202
H   2.32435 -4.28162 -0.98064
H   0.64071 -4.25992 -0.37449

50
G OAc (R = m-F)
C   2.10742  0.16254  3.19363
N   1.59367  0.17637  1.92753
N   0.24827 -0.07032  1.95127
C  -0.08580 -0.25053  3.24618
C   1.05400 -0.10760  4.06649
C   2.16585  0.34224  0.63906
C   1.24393  0.18963 -0.43225
C   1.78456  0.29039 -1.72975
C   3.14762  0.56314 -1.91134
C   4.03433  0.73525 -0.84111
C   3.53017  0.61547  0.46170
Ru -0.68980 -0.22306  0.10537
O   0.04853 -2.17711  0.29851
C   0.12083 -3.03070 -0.70583
C   0.87029 -4.31117 -0.31600
C  -2.28226  1.19043  0.63352
C  -2.95211 -0.09142  0.63671
C  -2.82131 -0.95800 -0.47275
C  -2.06524 -0.49911 -1.62325
C  -1.51120  0.81088 -1.64899
C  -1.61955  1.71053 -0.52577
C  -3.39881 -2.35065 -0.47211
C  -1.03968  3.11670 -0.61364
C  -2.05073  4.05569 -1.31477
O  -0.32287 -2.87643 -1.85704
C  -0.59399  3.69545  0.74080
H   1.16666  0.12517 -2.61666
F   3.63227  0.66225 -3.17866
H  -1.11550 -0.48172  3.50933
H   0.72342 -4.55931  0.74630
H   0.54447 -5.14480 -0.95551
H   1.95073 -4.15332 -0.47875
H   5.08925  0.94620 -1.03093
H   4.20428  0.72964  1.31713
H   1.10659 -0.19101  5.14946
H   3.16513  0.33433  3.37589
H  -0.92405  1.12239 -2.51948
H  -3.47194 -0.43126  1.53763
H  -2.29694  1.78843  1.55003
H  -1.85393 -1.20021 -2.43165
H  -0.14168  3.04180 -1.25754
H  -2.34296  3.66992 -2.30604
H  -2.96900  4.16352 -0.71051
H  -1.61565  5.06034 -1.45442
H  -2.69832 -3.04640 -0.95974
H  -3.60821 -2.70300  0.55019
H  -4.34566 -2.36578 -1.04299
H  -1.45394  3.88716  1.40743
H   0.10116  3.01292  1.25664
H  -0.08179  4.66036  0.58912
 
55
D (R = m-CF3)
C  -1.57100  0.03892  2.35825
C  -2.54824  0.93114  1.81874
C  -2.19172  1.99964  0.92479
C  -0.82808  2.21287  0.54067
C   0.16864  1.30927  1.04585
C  -0.21520  0.22708  1.90098
Ru -1.46784  0.08736  0.12070
O  -3.24010 -0.76767 -0.57417
C  -4.39294 -0.12197 -0.67233
O  -4.65841  1.00595 -0.23150
C  -0.50769  3.36709 -0.40225
C   0.88595  3.29761 -1.04604
C  -1.94253 -1.08231  3.29672
N  -0.79788 -1.95249 -0.27169
N   0.46952 -2.49342 -0.21165
C   0.41530 -3.86061 -0.33660
C  -0.91719 -4.21758 -0.47565
C  -1.63042 -3.00062 -0.43160
C   1.68416 -1.73995 -0.16556
C   1.91292 -0.69506 -1.07882
C   3.14832 -0.03502 -1.05316
C   4.14626 -0.41714 -0.13714
C   3.90971 -1.46781  0.76541
C   2.67494 -2.12970  0.75573
Cl -1.10553  0.47991 -2.24449
C  -0.70119  4.70327  0.35773
C  -5.43022 -0.93419 -1.45545
H   3.34438  0.77143 -1.76516
H  -2.99615  2.57070  0.45824
H   1.20501  1.38842  0.71461
H   0.54569 -0.50557  2.19240
H  -3.61131  0.74914  1.99592
H  -1.25798  3.31359 -1.21347
H   1.01193  2.35563 -1.60252
H   1.00604  4.13085 -1.75864
H   1.69087  3.39158 -0.29441
H  -0.53834  5.55278 -0.32699
H  -1.71641  4.79450  0.77794
H   0.02134  4.79459  1.18817
H  -1.29563 -1.96237  3.14786
H  -1.83218 -0.75878  4.34842
H  -2.98895 -1.39347  3.14879
H  -5.20500 -0.84889 -2.53234
H  -6.43707 -0.53429 -1.26862
H  -5.39087 -2.00343 -1.19260
H  -2.69429 -2.78609 -0.51052
H  -1.32154 -5.21830 -0.60819
H   1.33378 -4.44283 -0.36478
H   1.12167 -0.40455 -1.78208
C   5.44676  0.35097 -0.08201
H   4.68783 -1.76510  1.47303
H   2.47479 -2.94274  1.46052
F   5.83734  0.77134 -1.31661
F   5.32793  1.46538  0.69967
F   6.45792 -0.39779  0.44128
61
D OAc(R = m-CF3)
C   3.29403  1.88929 -0.73672
C   2.21767  1.48655  0.08031
C   2.31673  0.33797  0.88217
C   3.49709 -0.41602  0.84881
C   4.57875 -0.01877  0.04199
C   4.47602  1.13957 -0.74731
N   1.05345  2.31619  0.11145
N  -0.25895  1.88132  0.01684
C  -1.00537  3.00519 -0.04472
C  -0.19869  4.16146  0.02428
C   1.09943  3.68977  0.12146
Ru -1.21826 -0.07035 -0.17416
O  -0.41680 -0.46679  1.72031
C  -0.37831 -1.66219  2.28767
C  -0.02483 -1.57351  3.77730
C  -2.46422 -0.06324 -1.99968
C  -2.86319 -1.19821 -1.19512
C  -1.85678 -2.10563 -0.75406
C  -0.47535 -1.91109 -1.12398
C  -0.07568 -0.84027 -1.97315
C  -1.09933  0.10664 -2.36160
C  -4.33232 -1.37005 -0.83311
C  -5.04432 -2.07520 -2.01509
C   1.34470 -0.69684 -2.45791
O  -2.62666  0.71646  1.17688
C  -3.65651  1.47735  0.88836
C  -4.50312  1.80050  2.12464
C  -4.57468 -2.11837  0.48929
O  -3.94481  1.95914 -0.22961
O  -0.60462 -2.75589  1.74591
H  -3.19574  0.71481 -2.22791
H  -2.08496 -2.89105 -0.03404
H   0.27486 -2.57599 -0.68879
H  -0.80137  1.01550 -2.89605
H  -4.75077 -0.35157 -0.74292
H  -4.02100 -1.65019  1.31844
H  -5.65018 -2.10091  0.73388
H  -4.27306 -3.17858  0.42276
H  -6.12592 -2.15339 -1.81180
H  -4.91509 -1.52156 -2.96053
H  -4.65020 -3.09657 -2.16039
H   2.06154 -1.14891 -1.75539
H   1.45535 -1.20936 -3.43187
H   1.62161  0.35881 -2.60522
H  -4.61918  0.91541  2.76886
H  -5.48600  2.18502  1.81625
H  -3.99053  2.57536  2.72071
H  -0.91848 -1.24596  4.33576
H   0.28620 -2.55998  4.15009
H   0.76385 -0.82698  3.96372
H  -2.08642  2.91069 -0.17147
H  -0.52700  5.19798  0.01806
H   2.05223  4.20196  0.23364
H   1.46117  0.04843  1.50267
H   3.58546 -1.30930  1.47351
C   5.82153 -0.87518 -0.02790
H   5.31608  1.44869 -1.37463
H   3.19836  2.77506 -1.37175
F   6.91921 -0.14913 -0.38340
F   6.08974 -1.47488  1.16490
F   5.68492 -1.87115 -0.95306

54
E (R = m-CF3)
C   1.96151  1.20408  0.41712
C   1.51232  1.27925 -0.91366
C   2.29074  0.78962 -1.97694
C   3.52907  0.19157 -1.70114
C   3.97574  0.08766 -0.37329
C   3.19764  0.60226  0.68066
N   0.26168  1.91473 -1.20950
N  -0.92144  1.58001 -0.59147
C  -1.84091  2.46173 -1.05125
C  -1.25861  3.36313 -1.96319
C   0.07865  2.99097 -2.03632
Ru -1.38304 -0.15259  0.56448
O  -2.76924  1.18397  1.48841
C  -1.87730  1.59134  2.33075
C  -2.15930  2.67804  3.32288
C  -1.57870 -2.09297  1.58792
C  -2.71326 -1.86356  0.75878
C  -2.59605 -1.59282 -0.65817
C  -1.26996 -1.50909 -1.17958
C  -0.10971 -1.72612 -0.35754
C  -0.24584 -2.01668  1.03621
C  -3.85437 -1.41033 -1.49671
C  -4.47030 -2.80550 -1.77760
C   0.95416 -2.20452  1.92534
C  -3.63518 -0.62999 -2.80404
O  -0.72415  1.01657  2.24562
H  -1.74338  4.18416 -2.48587
H  -1.95116  3.65895  2.86065
H  -3.21867  2.65843  3.61835
H  -1.51155  2.56848  4.20473
H  -4.57217 -0.84497 -0.87070
H   1.92621  0.86642 -3.00588
H   4.14596 -0.19735 -2.51507
H   3.56966  0.54757  1.70756
C   5.26161 -0.64742 -0.04923
H   0.92388  3.42335 -2.56799
H   1.34850  1.60811  1.22723
H  -1.71089 -2.23498  2.66434
H   0.88833 -1.59715 -0.78386
H  -3.70435 -1.80978  1.22219
H  -1.12601 -1.19277 -2.21625
H  -5.42085 -2.69278 -2.32407
H  -3.79186 -3.41798 -2.39597
H  -4.67876 -3.36009 -0.84756
H  -4.60414 -0.45469 -3.29808
H  -3.16422  0.35165 -2.62641
H  -3.00923 -1.19496 -3.51707
H   0.81928 -1.69367  2.89218
H   1.08210 -3.28268  2.13299
H   1.87618 -1.83775  1.45127
H  -2.86710  2.39052 -0.69596
F   5.94314 -0.03545  0.95265
F   4.97891 -1.91763  0.36834
F   6.07813 -0.74064 -1.12756

54
TS(E-F) (R = m-CF3)
C  -1.27619  0.00017  0.81824
C  -1.11991 -1.35590  1.18464
C  -2.16142 -2.28086  1.01778
C  -3.37818 -1.84469  0.47334
C  -3.54670 -0.50109  0.09183
C  -2.50148  0.41880  0.27231
N   0.14430 -1.75427  1.68919
N   1.25852 -1.06728  1.27637
C   2.29659 -1.57483  1.96768
C   1.85606 -2.60992  2.82284
C   0.48325 -2.69706  2.62586
Ru  1.07223  0.53333 -0.09050
O   1.99653  1.51863  1.50693
C   1.20486  2.43110  2.03468
C   1.81409  3.24084  3.16433
C   2.05506  1.98170 -1.43248
C   2.80008  0.75259 -1.34982
C   2.19879 -0.51569 -1.69258
C   0.81041 -0.51763 -2.06810
C   0.07055  0.69662 -2.05568
C   0.67652  1.98431 -1.78116
C   3.05194 -1.77459 -1.67159
C   3.92422 -1.78343 -2.95648
C  -0.13448  3.25324 -1.81187
C   2.26036 -3.08647 -1.53563
O   0.02861  2.60841  1.64345
H   2.45883 -3.20371  3.50589
H   1.32281  2.95512  4.10964
H   2.89621  3.07522  3.25611
H   1.60492  4.30922  2.99977
H   3.73526 -1.68460 -0.80469
H  -2.02170 -3.33295  1.28206
H  -4.19844 -2.55366  0.33577
H  -2.65150  1.47627  0.03726
C  -4.83049 -0.04350 -0.57375
H  -0.27602 -3.31970  3.09375
H  -0.60105  0.82137  1.19742
H   2.52488  2.91125 -1.09677
H  -1.01060  0.65548 -2.22079
H   3.83087  0.77573 -0.98319
H   0.29405 -1.45992 -2.26269
H   4.59633 -2.65672 -2.94083
H   3.29469 -1.85494 -3.85961
H   4.54568 -0.87706 -3.04174
H   2.96063 -3.93049 -1.43130
H   1.60099 -3.08386 -0.65244
H   1.64781 -3.28745 -2.43163
H   0.22903  3.98110 -1.07164
H  -0.06365  3.71084 -2.81551
H  -1.19813  3.05768 -1.60852
H   3.29339 -1.16269  1.82642
F  -5.17140  1.20934 -0.17667
F  -4.66869 -0.01017 -1.92935
F  -5.86413 -0.87647 -0.30162

54
F (R = m-CF3)
C  -0.83726 -0.02125  0.31576
C  -0.98968 -0.27500  1.71146
C  -2.21245 -0.60471  2.31195
C  -3.35678 -0.69700  1.50678
C  -3.25828 -0.45637  0.12773
C  -2.01713 -0.12445 -0.45443
N   0.21225 -0.16825  2.45349
N   1.34519  0.08484  1.71978
C   2.35823  0.19191  2.60479
C   1.87756 -0.00127  3.91869
C   0.51050 -0.22779  3.78766
Ru  1.10279  0.30767 -0.32954
O   1.09423  2.42667  0.14994
C   0.14899  3.24181  0.30597
C   0.40473  4.69896  0.56506
C   2.99088  0.57812 -1.65012
C   3.10637 -0.61070 -0.90351
C   2.05807 -1.61638 -0.90313
C   0.90760 -1.36712 -1.71711
C   0.78125 -0.15662 -2.48573
C   1.79431  0.84444 -2.42320
C   2.25554 -2.89981 -0.10655
C   3.21602 -3.83129 -0.88950
C   1.65139  2.14735 -3.16823
C   0.94924 -3.62832  0.25397
O  -1.12911  2.90309  0.25803
H   2.45159  0.02039  4.84198
H  -0.00050  4.97086  1.55408
H   1.48038  4.91120  0.53157
H  -0.13095  5.30895 -0.18050
H   2.75979 -2.60995  0.83641
H  -2.28633 -0.79259  3.38736
H  -4.32265 -0.94782  1.95113
H  -1.98688  0.07104 -1.53107
C  -4.46786 -0.61423 -0.77072
H  -0.25829 -0.41747  4.53278
H  -1.18879  1.90775  0.13342
H   3.76157  1.35045 -1.57317
H  -0.12172  0.02555 -3.07515
H   3.98328 -0.76363 -0.26507
H   0.08157 -2.08241 -1.71448
H   3.42980 -4.73567 -0.29673
H   2.76247 -4.14942 -1.84387
H   4.17726 -3.34036 -1.11609
H   1.16862 -4.47139  0.92858
H   0.23237 -2.96197  0.76214
H   0.45722 -4.05232 -0.63871
H   2.05033  2.99052 -2.58267
H   2.22647  2.09630 -4.11053
H   0.60155  2.35584 -3.42548
H   3.36558  0.40877  2.25584
F  -4.48094  0.33656 -1.74784
F  -4.45202 -1.82712 -1.39300
F  -5.63003 -0.52125 -0.07740

46
F1 (R = m-CF3)
C  -1.18376 -2.07770 -0.01518
C  -1.04547 -1.96273  1.39437
C  -1.95180 -1.13256  2.14988
C  -3.10399 -0.57424  1.48116
C  -3.23844 -0.69160  0.08277
C  -2.24200 -1.37980 -0.71356
Ru -1.11866  0.04457  0.48407
N  -1.20880  2.04499 -0.05060
N   0.00079  2.62581 -0.34864
C  -0.16069  3.94972 -0.62253
C  -1.52079  4.24695 -0.49719
C  -2.13426  3.03404 -0.14213
C   1.13561  1.76723 -0.28659
C   0.83851  0.41831  0.06979
C   1.94116 -0.46009  0.13954
C   3.25139 -0.02144 -0.11993
C   3.49380  1.31843 -0.46973
C   2.42867  2.22845 -0.55694
C  -1.73680 -0.90806  3.62414
C  -2.41089 -1.45619 -2.22396
C  -1.09140 -1.58078 -3.00682
C  -3.37060 -2.63256 -2.54748
H  -1.99521  5.21354 -0.64815
H  -2.90962 -0.51735 -2.53357
H   2.62505  3.26909 -0.83158
H   4.51324  1.64982 -0.68198
H   1.78767 -1.51198  0.39783
C   4.40610 -0.99145  0.03681
H   0.68389  4.58469 -0.88136
H  -3.18216  2.81363  0.05194
H  -0.18059 -2.40394  1.89817
H  -0.42074 -2.60805 -0.59065
H  -4.04509 -0.16051 -0.43295
H  -3.80085  0.04774  2.05068
H  -3.56253 -2.66601 -3.63241
H  -2.92525 -3.59772 -2.25135
H  -4.34046 -2.52996 -2.03315
H  -0.37697 -0.78662 -2.73334
H  -0.60645 -2.55885 -2.84355
H  -1.29430 -1.50215 -4.08686
H  -2.13760  0.06449  3.94991
H  -2.26536 -1.69619  4.19297
H  -0.67021 -0.96094  3.89182
F   4.04764 -2.24675 -0.35379
F   5.48276 -0.61256 -0.69722
F   4.79789 -1.06988  1.33817

47
G (R = m-CF3)
C   1.09091 -1.38859  1.50809
C   0.65134 -2.37256  0.55118
C   1.40157 -2.63221 -0.62983
C   2.67511 -1.95172 -0.79867
C   3.12010 -1.01108  0.14843
C   2.31418 -0.67101  1.30892
Ru  0.98403 -0.41855 -0.45652
Cl  0.45150 -0.32238 -2.81890
C   0.90791 -3.58166 -1.69120
C   2.83635  0.36815  2.29475
C   1.73754  1.05273  3.12663
C  -0.90418  0.31723 -0.16251
C  -1.04316  1.72849 -0.24137
C  -2.25737  2.40827 -0.06209
C  -3.41036  1.66235  0.20866
C  -3.32380  0.26050  0.27865
C  -2.09158 -0.39546  0.08891
N   0.16250  2.40996 -0.53665
N   1.27530  1.61976 -0.65243
C   2.29122  2.43728 -0.99538
C   1.83213  3.77013 -1.08869
C   0.47200  3.71677 -0.79373
C   3.90810 -0.27408  3.20891
H   2.41279  4.65371 -1.34268
H   3.33481  1.15074  1.68845
H  -2.31535  3.49886 -0.13832
H  -4.37177  2.16155  0.34950
H  -2.07623 -1.48869  0.11328
C  -4.54324 -0.55382  0.62955
H  -0.28727  4.49369 -0.75899
H   3.28052  2.02344 -1.17545
H  -0.31148 -2.87210  0.69301
H   0.45165 -1.15297  2.36229
H   4.05065 -0.46132 -0.03097
H   3.23684 -2.10219 -1.72495
H   4.35158  0.48442  3.87643
H   3.46091 -1.06265  3.83920
H   4.72377 -0.73205  2.62410
H   0.94410  1.46681  2.48318
H   1.27187  0.35263  3.84257
H   2.17092  1.87748  3.71664
H   0.88437 -3.07111 -2.66918
H   1.57618 -4.45849 -1.76408
H  -0.10962 -3.93708 -1.46666
F  -4.56320 -1.75365 -0.02099
F  -4.58865 -0.83856  1.96946
F  -5.70432  0.09507  0.32698
 
53
G OAc (R = m-CF3)
C  -0.37839 -0.85033  3.85771
N  -0.14752 -0.53252  2.54758
N  -1.32834 -0.42282  1.86217
C  -2.30922 -0.68366  2.74890
C  -1.75759 -0.95338  4.02175
C   1.02862 -0.34934  1.77796
C   0.78933 -0.11363  0.39738
C   1.93854  0.01670 -0.40535
C   3.23543 -0.03805  0.14436
C   3.42353 -0.24586  1.52207
C   2.30765 -0.41390  2.35099
Ru -1.17401 -0.08574 -0.18065
O  -0.95250 -2.17029 -0.13047
C  -0.50425 -2.88146 -1.14923
C  -0.27235 -4.34827 -0.76592
C  -2.58218  1.59705 -0.16280
C  -3.32927  0.53834 -0.80455
C  -2.75838 -0.17132 -1.88611
C  -1.45106  0.23509 -2.36655
C  -0.78567  1.35470 -1.79342
C  -1.34111  2.08963 -0.68326
C  -3.44503 -1.35709 -2.51480
C  -0.61000  3.30521 -0.12698
C  -0.94595  4.55142 -0.98129
O  -0.25905 -2.47518 -2.29808
C  -0.87972  3.56862  1.36506
H   1.83436  0.12836 -1.48821
C   4.42523  0.19933 -0.75137
H  -3.34688 -0.67358  2.42292
H  -0.97688 -4.68116  0.01148
H  -0.35406 -4.98516 -1.65906
H   0.74985 -4.45159 -0.36197
H   4.43272 -0.29250  1.93783
H   2.44371 -0.59852  3.42161
H  -2.29162 -1.19296  4.93824
H   0.44081 -0.98428  4.55945
H   0.20965  1.62643 -2.16098
H  -4.29029  0.22086 -0.38876
H  -2.99283  2.04842  0.74572
H  -0.94927 -0.37628 -3.11752
H   0.47168  3.09665 -0.24073
H  -0.71454  4.38721 -2.04720
H  -2.01884  4.80204 -0.90330
H  -0.36647  5.42541 -0.63739
H  -2.70311 -2.13354 -2.75787
H  -4.21211 -1.78234 -1.84858
H  -3.93759 -1.04999 -3.45592
H  -1.92444  3.88064  1.54370
H  -0.67607  2.67150  1.97255
H  -0.23260  4.38480  1.72740
F   5.57606 -0.31822 -0.23092
F   4.25318 -0.34705 -1.98847
F   4.64807  1.53800 -0.94418

54
D (R = m-NO2)
C  -1.36383 -0.03159  2.35930
C  -2.38897  0.81204  1.83148
C  -2.09160  1.91435  0.95689
C  -0.74123  2.21511  0.58466
C   0.30394  1.36167  1.07876
C  -0.01943  0.24303  1.91151
Ru -1.25489  0.06353  0.12260
O  -2.97230 -0.87384 -0.60056
C  -4.16064 -0.29336 -0.69136
O  -4.49145  0.80757 -0.22789
C  -0.48436  3.40360 -0.33455
C   0.91168  3.42478 -0.97660
C  -1.67283 -1.18838  3.27699
N  -0.47197 -1.93431 -0.30153
N   0.81910 -2.41741 -0.22688
C   0.82895 -3.78703 -0.35873
C  -0.48291 -4.20245 -0.51761
C  -1.25195 -3.01880 -0.47613
C   1.99669 -1.61311 -0.17522
C   2.15659 -0.51753 -1.04592
C   3.36328  0.19308 -1.02456
C   4.38170 -0.20607 -0.14672
C   4.23299 -1.29574  0.72188
C   3.02501 -2.00094  0.71001
Cl -0.89735  0.51538 -2.23193
C  -0.75358  4.71126  0.45182
C  -5.14580 -1.14677 -1.49706
H   3.53360  1.04276 -1.68932
H  -2.92605  2.44581  0.49632
H   1.33533  1.50975  0.75561
H   0.78141 -0.44902  2.19562
H  -3.44031  0.56604  2.00105
H  -1.22996  3.32495 -1.14802
H   1.09040  2.50313 -1.55250
H   0.98625  4.27744 -1.67202
H   1.70991  3.54880 -0.22227
H  -0.63821  5.58177 -0.21582
H  -1.77278  4.73681  0.87160
H  -0.03800  4.82683  1.28516
H  -0.97489 -2.02656  3.11734
H  -1.58556 -0.87628  4.33424
H  -2.69872 -1.55751  3.11916
H  -4.92019 -1.02713 -2.57058
H  -6.17455 -0.80826 -1.30860
H  -5.04753 -2.21720 -1.25534
H  -2.32401 -2.85269 -0.56315
H  -0.83945 -5.21960 -0.66174
H   1.77267 -4.32753 -0.38220
H   1.33721 -0.23237 -1.71977
N   5.65836  0.54630 -0.13284
H   5.05291 -1.56272  1.39165
H   2.87111 -2.84494  1.38909
O   5.75553  1.52261 -0.89582
O   6.54686  0.15067  0.64285

60
D OAc(R = m-NO2)
C   3.62554  1.72609 -0.67387
C   2.51824  1.31577  0.10293
C   2.55078  0.10976  0.82596
C   3.69884 -0.68995  0.76813
C   4.79662 -0.26504  0.00668
C   4.77775  0.93623 -0.71532
N   1.39491  2.19211  0.17350
N   0.06075  1.81844  0.10171
C  -0.63411  2.97558  0.10172
C   0.22552  4.09284  0.19169
C   1.50248  3.56296  0.23392
Ru -1.00331 -0.07185 -0.17824
O  -0.18594 -0.61628  1.67145
C  -0.24169 -1.83585  2.18726
C   0.16105 -1.84728  3.66619
C  -2.25440  0.11602 -1.99263
C  -2.72604 -1.03160 -1.24905
C  -1.78048 -2.02521 -0.86100
C  -0.39087 -1.90417 -1.23012
C   0.07755 -0.81919 -2.02490
C  -0.88155  0.21388 -2.35266
C  -4.20350 -1.12927 -0.89409
C  -4.95648 -1.71182 -2.11714
C   1.50195 -0.74698 -2.51412
O  -2.34349  0.70685  1.24123
C  -3.33918  1.53276  1.01669
C  -4.15185  1.81869  2.28403
C  -4.49733 -1.94289  0.37836
O  -3.61842  2.09390 -0.06603
O  -0.58501 -2.87675  1.60612
H  -2.93413  0.94992 -2.17929
H  -2.05848 -2.83027 -0.18142
H   0.31439 -2.64075 -0.83677
H  -0.52519  1.12825 -2.84005
H  -4.55521 -0.09355 -0.73967
H  -3.91675 -1.56724  1.23572
H  -5.56998 -1.87045  0.62505
H  -4.26595 -3.01421  0.24360
H  -6.04106 -1.73380 -1.91619
H  -4.79125 -1.10879 -3.02601
H  -4.62803 -2.74494 -2.32775
H   2.18690 -1.29383 -1.84810
H   1.57094 -1.20385 -3.51901
H   1.85425  0.29321 -2.59866
H  -4.33174  0.89481  2.85523
H  -5.10455  2.29890  2.01853
H  -3.57863  2.49994  2.93634
H  -0.68470 -1.47153  4.26726
H   0.39586 -2.87310  3.98431
H   1.01669 -1.18069  3.85977
H  -1.72130  2.93495 -0.00265
H  -0.05666  5.14198  0.23467
H   2.47827  4.02994  0.34473
H   1.67069 -0.18527  1.41115
H   3.76408 -1.63114  1.31867
N   6.01293 -1.10751 -0.04256
H   5.65171  1.22038 -1.30494
H   3.57423  2.64961 -1.25762
O   6.97103 -0.69084 -0.71871
O   5.99661 -2.17519  0.59410

53
E (R = m-NO2)
C   2.24388  0.89212  0.51979
C   1.84343  1.13848 -0.80761
C   2.64151  0.74949 -1.90127
C   3.86180  0.10270 -1.66721
C   4.24497 -0.14815 -0.34402
C   3.45902  0.23509  0.75119
N   0.63593  1.86199 -1.07035
N  -0.57172  1.58379 -0.46993
C  -1.41871  2.55832 -0.87791
C  -0.76684  3.46486 -1.73659
C   0.53731  2.99718 -1.83332
Ru -1.20378 -0.17911  0.55677
O  -2.48431  1.20670  1.55941
C  -1.57458  1.47340  2.43806
C  -1.77615  2.50639  3.50390
C  -1.61385 -2.15439  1.43940
C  -2.69058 -1.76817  0.59096
C  -2.49686 -1.42132 -0.80022
C  -1.14959 -1.42709 -1.27211
C  -0.04500 -1.79783 -0.42938
C  -0.25958 -2.16048  0.93864
C  -3.70173 -1.07477 -1.66493
C  -4.42746 -2.38892 -2.05386
C   0.88585 -2.50144  1.85317
C  -3.36572 -0.23959 -2.91212
O  -0.47457  0.80611  2.32241
H  -1.18569  4.35040 -2.20851
H  -1.46700  3.49431  3.11963
H  -2.83897  2.56541  3.78105
H  -1.16077  2.27228  4.38470
H  -4.38946 -0.48602 -1.02680
H   2.30612  0.94567 -2.92404
H   4.51404 -0.21579 -2.48350
H   3.82036  0.03344  1.76232
N   5.53496 -0.84963 -0.09144
H   1.41513  3.39836 -2.33576
H   1.61649  1.21897  1.35365
H  -1.79940 -2.35188  2.49900
H   0.97554 -1.73585 -0.81515
H  -3.68952 -1.65239  1.02532
H  -0.93915 -1.06185 -2.28100
H  -5.34296 -2.15744 -2.62226
H  -3.78300 -3.02160 -2.68801
H  -4.71916 -2.97771 -1.16832
H  -4.29623  0.05199 -3.42473
H  -2.81736  0.68320 -2.65747
H  -2.76582 -0.81451 -3.63945
H   0.71804 -2.11045  2.86903
H   0.97477 -3.60080  1.92673
H   1.84008 -2.10817  1.47297
H  -2.44915  2.54460 -0.52797
O   5.81872 -1.09439  1.09140
O   6.22122 -1.13990 -1.08254

53
TS(E-F) (R = m-NO2)
C  -1.52772  0.04321  0.65151
C  -1.44148 -1.31292  1.04627
C  -2.50469 -2.20895  0.83909
C  -3.67787 -1.74605  0.22939
C  -3.75179 -0.40596 -0.17717
C  -2.70338  0.49600  0.02955
N  -0.22388 -1.74662  1.62469
N   0.93592 -1.09371  1.28391
C   1.91207 -1.63879  2.03320
C   1.38743 -2.66312  2.85439
C   0.02811 -2.70553  2.57430
Ru  0.89648  0.52500 -0.07481
O   1.73853  1.46522  1.59246
C   0.92628  2.37369  2.09541
C   1.47819  3.15766  3.27112
C   2.05964  1.92992 -1.31416
C   2.71771  0.65426 -1.20981
C   2.06278 -0.56602 -1.62401
C   0.70689 -0.47091 -2.09047
C   0.04592  0.78939 -2.09670
C   0.71069  2.03022 -1.75453
C   2.83140 -1.87712 -1.57468
C   3.78292 -1.92048 -2.80147
C  -0.01485  3.34865 -1.81446
C   1.95122 -3.13716 -1.51551
O  -0.22481  2.56997  1.64258
H   1.92851 -3.27866  3.56914
H   0.89796  2.89976  4.17277
H   2.54101  2.94497  3.44937
H   1.33222  4.23404  3.08959
H   3.46173 -1.84542 -0.66459
H  -2.41223 -3.26095  1.12308
H  -4.52876 -2.40621  0.04601
H  -2.83096  1.54410 -0.25121
N  -4.98978  0.07609 -0.84910
H  -0.77695 -3.30585  2.99211
H  -0.85498  0.85071  1.07173
H   2.56364  2.81987 -0.92489
H  -1.02202  0.82232 -2.33451
H   3.72136  0.60430 -0.77663
H   0.14680 -1.37386 -2.34208
H   4.39733 -2.83443 -2.75980
H   3.21016 -1.93817 -3.74411
H   4.46355 -1.05389 -2.82896
H   2.58818 -4.02620 -1.38354
H   1.23759 -3.10562 -0.67597
H   1.38603 -3.28432 -2.45213
H   0.37567  4.05811 -1.07023
H   0.11349  3.79284 -2.81846
H  -1.09422  3.22521 -1.63927
H   2.92886 -1.25975  1.95555
O  -4.98096  1.24475 -1.26735
O  -5.92673 -0.72911 -0.94708

53
F (R = m-NO2)
C  -1.04855 -0.17503  0.14238
C  -1.31269 -0.66462  1.45882
C  -2.55363 -1.17754  1.86971
C  -3.60805 -1.21742  0.94850
C  -3.37745 -0.74474 -0.34846
C  -2.13470 -0.23416 -0.75843
N  -0.20191 -0.59830  2.33149
N   0.97162 -0.15054  1.77276
C   1.88097 -0.12199  2.76805
C   1.29452 -0.56136  3.97665
C  -0.02846 -0.85638  3.66543
Ru  0.90689  0.39266 -0.23011
O   0.67730  2.39614  0.57930
C  -0.34185  3.11616  0.73833
C  -0.23736  4.52423  1.24910
C   2.86249  1.03290 -1.30064
C   3.03934 -0.24356 -0.73372
C   2.10201 -1.32466 -0.98624
C   1.00565 -1.05377 -1.86526
C   0.81996  0.24728 -2.45273
C   1.71464  1.31199 -2.14172
C   2.36191 -2.69504 -0.37405
C   3.47641 -3.40223 -1.18732
C   1.50485  2.69775 -2.69712
C   1.11171 -3.58410 -0.25866
O  -1.57407  2.71052  0.47561
H   1.77398 -0.65232  4.94843
H  -0.79069  4.61132  2.19903
H   0.81337  4.79971  1.40141
H  -0.71539  5.21449  0.53477
H   2.75167 -2.51438  0.64719
H  -2.70816 -1.54756  2.88758
H  -4.59383 -1.60415  1.21427
H  -2.05215  0.11752 -1.79026
N  -4.48846 -0.78383 -1.33615
H  -0.84583 -1.21816  4.28453
H  -1.53443  1.74885  0.19183
H   3.53941  1.84918 -1.03218
H  -0.04427  0.43854 -3.09504
H   3.87247 -0.41751 -0.04426
H   0.26199 -1.83168 -2.05418
H   3.73000 -4.36657 -0.71759
H   3.14121 -3.60408 -2.21907
H   4.39818 -2.79908 -1.24020
H   1.35785 -4.49988  0.30227
H   0.28948 -3.07185  0.26840
H   0.74407 -3.90445 -1.24902
H   1.76058  3.47088 -1.95551
H   2.16517  2.84604 -3.57079
H   0.46697  2.85046 -3.03058
H   2.89551  0.21713  2.56963
O  -4.24646 -0.35581 -2.47797
O  -5.57420 -1.24120 -0.94927

45
F1 (R = m-NO2)
C  -1.19970 -2.00380 -0.08985
C  -1.06212 -1.96771  1.32435
C  -1.87362 -1.07287  2.11098
C  -2.94848 -0.35646  1.46292
C  -3.08632 -0.40022  0.06103
C  -2.16826 -1.16337 -0.76137
Ru -0.89881  0.07296  0.49796
N  -0.74737  2.07683 -0.00709
N   0.52695  2.51931 -0.27870
C   0.52363  3.85902 -0.52746
C  -0.79369  4.30900 -0.41205
C  -1.54916  3.16838 -0.08944
C   1.55343  1.53644 -0.21958
C   1.09486  0.22430  0.10701
C   2.08425 -0.77867  0.17461
C   3.42807 -0.46467 -0.06305
C   3.85243  0.83250 -0.38136
C   2.89712  1.85562 -0.46139
C  -1.64606 -0.93441  3.59371
C  -2.33448 -1.15914 -2.27375
C  -1.03122 -1.39223 -3.05899
C  -3.41237 -2.21258 -2.64613
H  -1.15111  5.32675 -0.54868
H  -2.72883 -0.16088 -2.54571
H   3.21412  2.87361 -0.70581
H   4.91339  1.02060 -0.55962
H   1.84250 -1.81646  0.41687
N   4.44252 -1.55048  0.02072
H   1.43940  4.39690 -0.76327
H  -2.61846  3.06871  0.08694
H  -0.25699 -2.52592  1.81082
H  -0.49611 -2.59186 -0.68475
H  -3.82532  0.23869 -0.43340
H  -3.57443  0.31605  2.05688
H  -3.60048 -2.18064 -3.73175
H  -3.07400 -3.23100 -2.38973
H  -4.36870 -2.02807 -2.12937
H  -0.23869 -0.68879 -2.75403
H  -0.65268 -2.42145 -2.93377
H  -1.21894 -1.25067 -4.13531
H  -1.92665  0.06678  3.95655
H  -2.27445 -1.67222  4.12750
H  -0.59730 -1.13096  3.86447
O   4.03030 -2.68673  0.30747
O   5.62179 -1.23998 -0.20255

46
G (R = m-NO2)
C   1.07586 -1.32251  1.52920
C   0.64903 -2.35498  0.61904
C   1.34235 -2.58876 -0.60135
C   2.55124 -1.82372 -0.86112
C   2.98670 -0.83458  0.03952
C   2.23025 -0.52543  1.24119
Ru  0.78022 -0.40571 -0.44371
Cl  0.11967 -0.39548 -2.77470
C   0.85544 -3.59561 -1.61147
C   2.73754  0.56786  2.17485
C   1.64576  1.19659  3.05844
C  -1.14042  0.18893 -0.06167
C  -1.39798  1.58335 -0.17846
C  -2.65341  2.17706  0.04265
C  -3.73047  1.36087  0.39723
C  -3.50570 -0.01999  0.51067
C  -2.24997 -0.60553  0.28108
N  -0.26810  2.34609 -0.54970
N   0.90079  1.64343 -0.69408
C   1.82891  2.52871 -1.10605
C   1.25871  3.81797 -1.21555
C  -0.07720  3.66615 -0.85748
C   3.90166  0.01784  3.03468
H   1.75439  4.73642 -1.52066
H   3.14626  1.36800  1.52579
H  -2.79816  3.25689 -0.06198
H  -4.72795  1.76226  0.58239
H  -2.17470 -1.69163  0.36233
N  -4.63977 -0.89006  0.88600
H  -0.89444  4.38102 -0.80960
H   2.84031  2.19133 -1.31984
H  -0.26557 -2.91692  0.82977
H   0.47605 -1.11444  2.41841
H   3.86458 -0.22720 -0.20659
H   3.06479 -1.95511 -1.81780
H   4.33097  0.81849  3.66084
H   3.54610 -0.78465  3.70439
H   4.71087 -0.39757  2.41051
H   0.79091  1.54489  2.45589
H   1.26973  0.48302  3.81263
H   2.05694  2.06000  3.60750
H   0.74430 -3.11434 -2.59811
H   1.57658 -4.42777 -1.70199
H  -0.12156 -4.01182 -1.32150
O  -4.42062 -2.11041  1.00844
O  -5.74873 -0.35057  1.06316

52
G OAc (R = m-NO2)
C   0.28549 -1.28427  3.68121
N   0.35484 -0.80280  2.40132
N  -0.90184 -0.63781  1.87827
C  -1.76519 -1.02907  2.83482
C  -1.06197 -1.43941  3.99131
C   1.42692 -0.49297  1.53275
C   1.02239 -0.09158  0.22806
C   2.06808  0.19205 -0.67074
C   3.40857  0.10891 -0.25744
C   3.77907 -0.27597  1.04018
C   2.76607 -0.58639  1.95138
Ru -0.99417 -0.07431 -0.11630
O  -0.71839 -2.14493 -0.30785
C  -0.41076 -2.74344 -1.44530
C  -0.09484 -4.23034 -1.24256
C  -2.40670  1.56712  0.24078
C  -3.21928  0.55212 -0.39329
C  -2.79261 -0.04124 -1.60270
C  -1.56284  0.43635 -2.20829
C  -0.84166  1.51658 -1.62915
C  -1.25275  2.13372 -0.39128
C  -3.54560 -1.17759 -2.24604
C  -0.46983  3.31323  0.17200
C  -0.92434  4.61837 -0.52520
O  -0.34648 -2.22461 -2.57250
C  -0.55274  3.44672  1.70277
H   1.87127  0.45826 -1.71117
N   4.47670  0.44010 -1.22418
H  -2.83476 -1.00483  2.63861
H  -0.66625 -4.65672 -0.40407
H  -0.29914 -4.78478 -2.17032
H   0.97887 -4.33615 -1.00868
H   4.83603 -0.32725  1.30611
H   3.02433 -0.89694  2.96875
H  -1.48073 -1.80176  4.92718
H   1.18357 -1.48300  4.26028
H   0.09022  1.84603 -2.10075
H  -4.11346  0.17663  0.11356
H  -2.69934  1.92594  1.23232
H  -1.15755 -0.09241 -3.07174
H   0.59097  3.13840 -0.09377
H  -0.82617  4.54855 -1.62156
H  -1.98162  4.83837 -0.29360
H  -0.31583  5.47272 -0.18246
H  -2.83585 -1.91427 -2.65333
H  -4.21826 -1.67619 -1.53051
H  -4.15661 -0.79512 -3.08445
H  -1.56986  3.72147  2.03533
H  -0.26514  2.50751  2.20353
H   0.12619  4.24360  2.04928
O   5.65761  0.31287 -0.84661
O   4.13502  0.83263 -2.35540
