64
1a, (HL:Me)PdCl2
Pd    0.07265  -0.14295  -0.79548
Cl   -1.06532   1.18516  -2.29474
Cl    1.73516  -0.37818  -2.37482
N    -1.52333  -0.32840   0.47004
N     0.93612  -1.29265   0.73621
C    -2.80213   0.30966   0.25740
C    -3.81867  -0.37855  -0.45884
C    -5.05104   0.28112  -0.62630
H    -5.85083  -0.22338  -1.17883
C    -5.26826   1.56645  -0.11591
H    -6.23758   2.05605  -0.25644
C    -4.23698   2.23123   0.55795
H    -4.40394   3.24489   0.93807
C    -2.97955   1.62879   0.74784
C    -1.38116  -1.23316   1.41881
C    -2.47982  -1.64354   2.36627
H    -3.37307  -1.02272   2.22012
H    -2.14535  -1.54851   3.41371
H    -2.76234  -2.69917   2.20347
C    -0.04087  -1.81927   1.55889
C     0.23578  -2.82618   2.49847
H    -0.57048  -3.23427   3.11117
C     1.54848  -3.29108   2.63298
H     1.79072  -4.08495   3.34572
C     2.54920  -2.67847   1.87775
H     3.60052  -2.94587   2.00932
C     2.23799  -1.65763   0.94691
C     3.37287  -0.98381   0.26333
C     4.31156  -1.78691  -0.38689
H     4.13170  -2.86456  -0.46044
C     5.44646  -1.22649  -1.01957
H     6.14256  -1.87854  -1.55608
C     5.66007   0.14146  -0.97042
H     6.53172   0.58693  -1.46291
C     4.75983   0.99703  -0.27134
C     3.59213   0.43756   0.36992
C     2.74180   1.31624   1.10413
H     1.85920   0.91453   1.60852
C     3.01080   2.67570   1.18134
H     2.34014   3.32915   1.74844
C     4.14376   3.22748   0.52742
H     4.33934   4.30285   0.58812
C     5.00085   2.40001  -0.17948
H     5.88531   2.81045  -0.67962
C    -3.60638  -1.75528  -1.09155
H    -2.60322  -2.11679  -0.80476
C    -3.62125  -1.65259  -2.63523
H    -4.61147  -1.32636  -2.99989
H    -3.40292  -2.63709  -3.08486
H    -2.86797  -0.92892  -2.98554
C    -4.64115  -2.79213  -0.59800
H    -4.64613  -2.88519   0.50181
H    -4.41994  -3.78572  -1.02467
H    -5.66446  -2.52084  -0.91113
C    -1.86442   2.39485   1.45937
H    -0.95972   1.76109   1.44759
C    -1.51481   3.69451   0.70102
H    -1.23116   3.46908  -0.33952
H    -0.67076   4.20910   1.19295
H    -2.36862   4.39471   0.68621
C    -2.22297   2.68104   2.93559
H    -3.11924   3.32148   3.01346
H    -1.39371   3.20655   3.44066
H    -2.43008   1.75211   3.49486
64
1a’, (HL:Me)PdCl2
Pd    0.12725  -0.27582  -0.66444
Cl    1.40946  -1.52880  -2.11232
Cl   -1.65427  -0.51222  -2.11330
N     1.72579   0.37706   0.43731
N    -0.85218   0.85835   0.78595
C     3.08804  -0.04231   0.20880
C     3.92834   0.71655  -0.65054
C     5.24845   0.26123  -0.82961
H     5.91629   0.82288  -1.49139
C     5.71796  -0.89438  -0.19415
H     6.75134  -1.22283  -0.34664
C     4.85693  -1.63908   0.62076
H     5.22028  -2.55383   1.10099
C     3.52280  -1.24370   0.82669
C     1.45576   1.37126   1.26162
C     2.49797   2.12672   2.04560
H     3.49285   1.68814   1.89518
H     2.25918   2.11353   3.12306
H     2.53496   3.18406   1.72754
C     0.03250   1.68995   1.44319
C    -0.40874   2.73364   2.27192
H     0.31700   3.39356   2.75183
C    -1.78390   2.90664   2.47439
H    -2.15618   3.71564   3.10988
C    -2.66524   1.98725   1.90360
H    -3.73633   2.02639   2.11562
C    -2.18489   0.94171   1.07761
C    -3.10652  -0.15236   0.68446
C    -2.73802  -1.45622   1.02411
H    -1.74244  -1.63669   1.44127
C    -3.63138  -2.53945   0.84904
H    -3.31325  -3.54927   1.12542
C    -4.90175  -2.31656   0.34247
H    -5.60431  -3.14779   0.21502
C    -5.31934  -1.00558  -0.03206
C    -4.40891   0.10534   0.12438
C    -4.82744   1.38942  -0.33535
H    -4.12487   2.22736  -0.29844
C    -6.09442   1.58222  -0.86938
H    -6.38813   2.57564  -1.22389
C    -7.00403   0.49755  -0.97980
H    -8.00061   0.66191  -1.40203
C    -6.61628  -0.77082  -0.57747
H    -7.29839  -1.62169  -0.68556
C     3.44391   1.94704  -1.42075
H     2.41268   2.17449  -1.09832
C     3.38218   1.65009  -2.93805
H     4.38911   1.44007  -3.34031
H     2.97644   2.52203  -3.48046
H     2.73967   0.77821  -3.14004
C     4.31291   3.19390  -1.13865
H     4.36468   3.43162  -0.06208
H     3.90138   4.07298  -1.66403
H     5.34797   3.05313  -1.49593
C     2.59662  -2.09058   1.69900
H     1.58425  -1.65389   1.63043
C     2.49686  -3.53972   1.17425
H     2.16068  -3.54891   0.12487
H     1.77484  -4.11469   1.78037
H     3.46832  -4.06143   1.23390
C     3.02967  -2.05606   3.18284
H     4.03693  -2.48935   3.31508
H     2.32987  -2.64101   3.80504
H     3.05845  -1.02535   3.57721
62
2:ortho, (L:Me)PdCl
Pd    0.18428  -0.56453  -0.08311
Cl   -0.63695  -2.70905  -0.35079
N    -1.65576   0.59745   0.09546
N     0.88452   1.27073   0.08579
C    -2.99421   0.06968   0.09298
C    -3.54517  -0.39453   1.31629
C    -4.84287  -0.93816   1.28448
H    -5.29235  -1.29222   2.21858
C    -5.56047  -1.04480   0.08698
H    -6.56830  -1.47278   0.08591
C    -4.97641  -0.61834  -1.11180
H    -5.52891  -0.72562  -2.05167
C    -3.68404  -0.06068  -1.14175
C    -1.42637   1.88809   0.17095
C    -2.49719   2.94247   0.27946
H    -3.48855   2.48204   0.38725
H    -2.50191   3.58315  -0.62061
H    -2.30726   3.59870   1.14652
C    -0.00328   2.30379   0.13476
C     0.45440   3.63175   0.11350
H    -0.24918   4.46549   0.16337
C     1.83532   3.85087  -0.01627
H     2.22059   4.87266  -0.08705
C     2.72742   2.77306  -0.07221
H     3.78854   2.95990  -0.23355
C     2.24879   1.44234   0.02584
C     2.96862   0.16272  -0.02515
C     2.12593  -0.97605  -0.20509
C     2.69684  -2.24966  -0.45807
H     2.03007  -3.10206  -0.61495
C     4.07354  -2.39836  -0.52101
H     4.51212  -3.37714  -0.75153
C     4.95348  -1.30990  -0.24608
C     4.40545  -0.00519   0.05869
C     5.32637   1.00287   0.47767
H     4.95521   1.96015   0.84765
C     6.69722   0.77241   0.50872
H     7.36853   1.56789   0.84947
C     7.23069  -0.48345   0.12575
H     8.31242  -0.65005   0.14028
C     6.36470  -1.50724  -0.22717
H     6.75173  -2.50115  -0.47975
C    -2.77074  -0.33703   2.63369
H    -1.77662   0.09567   2.42334
C    -2.53202  -1.75591   3.19863
H    -3.48454  -2.25191   3.45682
H    -1.92215  -1.70368   4.11771
H    -2.00423  -2.38528   2.46345
C    -3.46876   0.57100   3.67146
H    -3.61064   1.59673   3.28890
H    -2.87061   0.63082   4.59744
H    -4.46436   0.17817   3.94333
C    -3.05119   0.32811  -2.47905
H    -2.07244   0.79555  -2.27219
C    -2.77439  -0.93098  -3.33374
H    -2.12774  -1.63907  -2.78955
H    -2.27515  -0.65202  -4.27853
H    -3.71474  -1.45081  -3.58885
C    -3.90659   1.35553  -3.25346
H    -4.88729   0.93416  -3.53561
H    -3.39691   1.65612  -4.18538
H    -4.09593   2.26497  -2.65719
62
2:peri, (L:Me)PdCl
Pd    0.42384  -0.45779   0.11546
Cl   -0.62495  -2.53413  -0.01645
N    -1.42938   0.61567  -0.03599
N     1.10141   1.45095   0.13696
C    -2.73428   0.02806  -0.19033
C    -3.53862  -0.22768   0.95281
C    -4.79888  -0.82008   0.74311
H    -5.43508  -1.03328   1.60879
C    -5.24721  -1.15132  -0.54088
H    -6.23440  -1.60498  -0.67806
C    -4.42099  -0.91649  -1.64657
H    -4.76502  -1.19301  -2.64903
C    -3.14588  -0.34136  -1.49781
C    -1.28718   1.90420   0.15984
C    -2.43000   2.88840   0.22563
H    -3.38500   2.38236   0.03208
H    -2.29634   3.69452  -0.51623
H    -2.48373   3.36143   1.22228
C     0.10014   2.39471   0.27668
C     0.38706   3.75063   0.47747
H    -0.42668   4.46788   0.59980
C     1.72598   4.15846   0.54209
H     1.98379   5.20082   0.75114
C     2.72400   3.21120   0.33469
H     3.77217   3.50458   0.40513
C     2.40678   1.84854   0.07597
C     3.49620   0.89202  -0.21943
C     4.68029   1.43880  -0.74696
H     4.69634   2.48706  -1.05805
C     5.85432   0.67794  -0.91247
H     6.74645   1.13862  -1.34755
C     5.87064  -0.63690  -0.47539
H     6.79032  -1.23141  -0.52603
C     4.69574  -1.25374   0.03716
C     3.43454  -0.52351   0.08132
C     2.24095  -1.24378   0.43371
C     2.37018  -2.55211   0.92108
H     1.47117  -3.09972   1.21073
C     3.62083  -3.21640   0.98794
H     3.66491  -4.24014   1.37579
C     4.75926  -2.59646   0.50671
H     5.72335  -3.11671   0.47961
C    -3.05544   0.03957   2.37973
H    -2.10083   0.59169   2.32366
C    -2.75926  -1.29584   3.10272
H    -3.68251  -1.88914   3.22659
H    -2.34085  -1.10586   4.10706
H    -2.03987  -1.89943   2.52571
C    -4.04750   0.90264   3.19060
H    -4.25966   1.86547   2.69430
H    -3.63829   1.11674   4.19322
H    -5.01174   0.38470   3.33420
C    -2.25597  -0.11263  -2.71972
H    -1.26529   0.21205  -2.35374
C    -2.03355  -1.41688  -3.51531
H    -1.60277  -2.19517  -2.86524
H    -1.33868  -1.23563  -4.35412
H    -2.97639  -1.80073  -3.94354
C    -2.81973   1.00812  -3.62372
H    -3.81044   0.73252  -4.02708
H    -2.14745   1.19060  -4.48029
H    -2.93884   1.95775  -3.07342
64
TS(1a-A)
Pd   -0.19322  -0.01968  -0.71668
Cl    0.70362  -1.87043  -1.75901
Cl   -0.30769   1.28984  -2.81700
N     1.37541   0.38045   0.59020
N    -1.00212   1.48111   0.40909
C     2.58534  -0.38558   0.64569
C     3.65530  -0.13092  -0.26128
C     4.80442  -0.93535  -0.14121
H     5.64177  -0.76386  -0.82597
C     4.89416  -1.95403   0.81509
H     5.80275  -2.56130   0.88537
C     3.81181  -2.20840   1.66701
H     3.87645  -3.02020   2.39955
C     2.63301  -1.44689   1.59267
C     1.31882   1.64262   0.99607
C     2.47246   2.38399   1.62017
H     3.33140   1.71601   1.76775
H     2.17757   2.80386   2.59754
H     2.79296   3.22527   0.98009
C     0.00400   2.28640   0.90183
C    -0.26357   3.59078   1.35337
H     0.55381   4.23168   1.69055
C    -1.58660   4.04567   1.35111
H    -1.82212   5.07354   1.64215
C    -2.61101   3.14620   1.03481
H    -3.66001   3.44210   1.11075
C    -2.31194   1.82693   0.61926
C    -3.37921   0.78373   0.65802
C    -4.17230   0.79594   1.81468
H    -4.04071   1.59959   2.54649
C    -5.07683  -0.25360   2.10882
H    -5.66396  -0.21324   3.03152
C    -5.17529  -1.34284   1.25754
H    -5.84083  -2.17987   1.49695
C    -4.41617  -1.39156   0.05339
C    -3.53805  -0.29280  -0.28188
C    -2.89377  -0.30472  -1.55309
H    -2.37507   0.58789  -1.91492
C    -3.01247  -1.40147  -2.40550
H    -2.48062  -1.38558  -3.36105
C    -3.81218  -2.51247  -2.04115
H    -3.89318  -3.37148  -2.71471
C    -4.52065  -2.49336  -0.84701
H    -5.17972  -3.32640  -0.57716
C     3.59010   0.91788  -1.37444
H     2.61775   1.43781  -1.31594
C     3.64225   0.24514  -2.76682
H     4.60218  -0.28053  -2.91813
H     3.54322   1.01014  -3.55546
H     2.82077  -0.47810  -2.88298
C     4.71645   1.96959  -1.24430
H     4.71496   2.47244  -0.26234
H     4.60560   2.74193  -2.02466
H     5.71091   1.50808  -1.37593
C     1.45172  -1.77198   2.50623
H     0.65355  -1.03919   2.29569
C     0.88224  -3.17243   2.18261
H     0.59310  -3.24045   1.12102
H    -0.00687  -3.37805   2.80438
H     1.62558  -3.96345   2.38652
C     1.82377  -1.64535   4.00060
H     2.60525  -2.37140   4.28596
H     0.94144  -1.84217   4.63431
H     2.20156  -0.63716   4.24327
64
A, (HL:Me)PdCl2
Pd   -0.38917  -0.16672  -0.51949
Cl    0.55342  -2.12852  -1.36534
Cl    0.00890   1.60855  -2.55992
N     1.31305   0.44202   0.51883
N    -1.10958   1.45462   0.46167
C     2.53491  -0.30515   0.59025
C     3.57573  -0.09256  -0.35895
C     4.75369  -0.84780  -0.19988
H     5.56996  -0.70405  -0.91573
C     4.89559  -1.78380   0.83110
H     5.82474  -2.35518   0.92968
C     3.83825  -2.00375   1.72323
H     3.94476  -2.75052   2.51734
C     2.63347  -1.28821   1.61527
C     1.23449   1.70837   0.88748
C     2.39764   2.50866   1.41016
H     3.27895   1.86968   1.55367
H     2.14150   2.98948   2.36977
H     2.66249   3.30717   0.69432
C    -0.10178   2.31443   0.83305
C    -0.38667   3.63802   1.20709
H     0.42667   4.31777   1.46982
C    -1.71838   4.07024   1.21766
H    -1.96112   5.10741   1.46618
C    -2.73873   3.15291   0.93705
H    -3.78913   3.45138   0.98007
C    -2.41971   1.82365   0.58901
C    -3.44421   0.75146   0.52577
C    -4.44274   0.73418   1.50790
H    -4.51855   1.57042   2.21059
C    -5.29618  -0.38362   1.66936
H    -6.05331  -0.37363   2.45931
C    -5.13455  -1.50318   0.86517
H    -5.75962  -2.39075   1.01326
C    -4.15843  -1.51444  -0.17259
C    -3.32887  -0.35457  -0.37814
C    -2.44590  -0.32134  -1.52311
H    -2.12926   0.64500  -1.94955
C    -2.33828  -1.45822  -2.35380
H    -1.68352  -1.39950  -3.22714
C    -3.07893  -2.62930  -2.08241
H    -2.96046  -3.50946  -2.72085
C    -3.99503  -2.64043  -1.03598
H    -4.61697  -3.52522  -0.85741
C     3.44306   0.85145  -1.55278
H     2.46352   1.35942  -1.50794
C     3.43835   0.04805  -2.87506
H     4.40434  -0.46463  -3.03667
H     3.25922   0.73055  -3.72251
H     2.63451  -0.70403  -2.86875
C     4.55496   1.92550  -1.57609
H     4.58889   2.51841  -0.64535
H     4.38579   2.62094  -2.41578
H     5.55407   1.47510  -1.71611
C     1.48985  -1.56526   2.59083
H     0.62787  -0.94984   2.27925
C     1.03665  -3.04067   2.51878
H     0.74054  -3.30356   1.49016
H     0.17346  -3.20663   3.18739
H     1.83994  -3.72937   2.83505
C     1.86589  -1.15936   4.03419
H     2.71852  -1.75345   4.40807
H     1.01541  -1.32805   4.71790
H     2.15024  -0.09465   4.09697
64
TS(1a-B:ortho)
Pd    0.08645   0.12123  -0.57078
Cl   -0.77113   1.44975  -2.25741
Cl    0.16931  -2.75551  -1.58764
N    -1.55495  -0.09095   0.64507
N     0.88040  -0.91758   0.91365
C    -2.85307   0.45008   0.34433
C    -3.76040  -0.31650  -0.43855
C    -5.02815   0.24742  -0.67813
H    -5.75166  -0.31978  -1.27318
C    -5.37179   1.51591  -0.19501
H    -6.36451   1.92999  -0.40080
C    -4.43699   2.26528   0.53112
H    -4.70113   3.26707   0.88583
C    -3.15428   1.75955   0.80742
C    -1.37049  -0.94158   1.64223
C    -2.46402  -1.40691   2.56284
H    -3.37757  -0.81375   2.42451
H    -2.13992  -1.33547   3.61518
H    -2.70330  -2.46611   2.35806
C     0.00235  -1.43172   1.82029
C     0.45828  -2.34383   2.78845
H    -0.24045  -2.79059   3.49968
C     1.81601  -2.69323   2.79445
H     2.18701  -3.42407   3.51873
C     2.70278  -2.11435   1.87097
H     3.75882  -2.39214   1.86166
C     2.21287  -1.19411   0.92480
C     2.95054  -0.44565  -0.12305
C     2.25854  -0.26994  -1.35275
H     1.48378  -1.06937  -1.63348
C     2.83386   0.50852  -2.39853
H     2.27330   0.62789  -3.32989
C     4.08399   1.07589  -2.23526
H     4.54211   1.65742  -3.04318
C     4.80682   0.92492  -1.01274
C     4.22679   0.17664   0.08633
C     4.93948   0.14252   1.32575
H     4.48892  -0.34799   2.19226
C     6.17881   0.75005   1.45886
H     6.70216   0.71120   2.41961
C     6.76845   1.43425   0.36222
H     7.75037   1.90412   0.47730
C     6.08735   1.52708  -0.84169
H     6.51962   2.07928  -1.68337
C    -3.39441  -1.66303  -1.06103
H    -2.36192  -1.93284  -0.77449
C    -3.38359  -1.55780  -2.60446
H    -4.39503  -1.35818  -3.00314
H    -3.01590  -2.50404  -3.03426
H    -2.70970  -0.75209  -2.93585
C    -4.33672  -2.79518  -0.59393
H    -4.35704  -2.89486   0.50583
H    -4.00246  -3.75766  -1.01639
H    -5.37568  -2.62567  -0.92924
C    -2.13982   2.61409   1.56766
H    -1.21244   2.02449   1.67599
C    -1.77667   3.88182   0.76031
H    -1.38955   3.61185  -0.23592
H    -1.00482   4.46525   1.29260
H    -2.65673   4.53467   0.62398
C    -2.63674   2.97305   2.98639
H    -3.55349   3.58717   2.94893
H    -1.86991   3.55452   3.52724
H    -2.86511   2.07144   3.58074
64
TS(A-B:peri)
Pd   -0.36627  -0.32960  -0.28956
Cl    0.56881  -2.34834  -0.99722
Cl   -0.48349   1.78532  -2.54969
N     1.37553   0.45604   0.47739
N    -1.09080   1.38026   0.54952
C     2.65029  -0.20641   0.43000
C     3.50385   0.00013  -0.68955
C     4.75439  -0.64689  -0.66582
H     5.43550  -0.50461  -1.51145
C     5.13426  -1.47377   0.39844
H     6.11399  -1.96318   0.38956
C     4.25170  -1.69199   1.46428
H     4.54416  -2.35712   2.28385
C     2.98675  -1.07916   1.49951
C     1.26482   1.71999   0.83056
C     2.42843   2.58052   1.24300
H     3.34339   1.98258   1.34401
H     2.21824   3.08634   2.20070
H     2.60543   3.36195   0.48231
C    -0.09550   2.28152   0.83152
C    -0.38880   3.61902   1.13313
H     0.41892   4.32415   1.33941
C    -1.72616   4.03675   1.12384
H    -1.98015   5.08526   1.30364
C    -2.73216   3.09620   0.88957
H    -3.78378   3.39225   0.88421
C    -2.39969   1.74534   0.63829
C    -3.44133   0.68869   0.59014
C    -4.50279   0.78089   1.50080
H    -4.55837   1.64516   2.17041
C    -5.46661  -0.24624   1.62671
H    -6.27175  -0.14452   2.36058
C    -5.36479  -1.38770   0.84576
H    -6.08998  -2.20254   0.94867
C    -4.31610  -1.51727  -0.10911
C    -3.34670  -0.46023  -0.26552
C    -2.34900  -0.58243  -1.30516
H    -1.88317   0.34515  -1.77219
C    -2.31360  -1.74491  -2.10376
H    -1.56979  -1.79878  -2.90279
C    -3.22651  -2.80292  -1.90369
H    -3.16879  -3.70296  -2.52287
C    -4.21504  -2.67789  -0.93561
H    -4.94956  -3.47902  -0.79191
C     3.09581   0.82902  -1.90654
H     2.09944   1.27370  -1.73247
C     2.93479  -0.07999  -3.14844
H     3.90126  -0.52193  -3.45291
H     2.53896   0.51331  -3.98934
H     2.22500  -0.89707  -2.94327
C     4.09167   1.97525  -2.19304
H     4.22634   2.63853  -1.32046
H     3.72425   2.58897  -3.03266
H     5.08897   1.59065  -2.47277
C     2.03068  -1.35534   2.65997
H     1.08812  -0.81685   2.45585
C     1.67976  -2.85796   2.74500
H     1.24345  -3.20652   1.79482
H     0.94990  -3.03374   3.55492
H     2.57304  -3.47023   2.96164
C     2.59482  -0.83267   4.00096
H     3.53301  -1.34974   4.26879
H     1.87311  -1.00669   4.81814
H     2.81198   0.24882   3.96119
64
B:ortho, (L:Me)PdCl(HCl)
Pd    0.15969  -0.48914   0.32017
Cl   -0.64430  -2.08303   1.77972
Cl    0.51268   2.12377   2.55570
N    -1.69304   0.33679  -0.51855
N     0.85161   0.91130  -0.89399
C    -3.02610  -0.16430  -0.30179
C    -3.83317   0.39478   0.72409
C    -5.11743  -0.15233   0.91226
H    -5.75892   0.26476   1.69600
C    -5.58187  -1.21715   0.13179
H    -6.58546  -1.62296   0.29624
C    -4.75023  -1.77293  -0.84781
H    -5.10681  -2.61965  -1.44439
C    -3.45539  -1.27320  -1.07951
C    -1.46514   1.36484  -1.30061
C    -2.53297   2.15339  -2.01250
H    -2.32622   2.19594  -3.09594
H    -2.55161   3.19352  -1.64089
H    -3.52285   1.70568  -1.85177
C    -0.04186   1.74455  -1.49423
C     0.41189   2.85502  -2.22303
H    -0.29471   3.52612  -2.71574
C     1.79523   3.09776  -2.26094
H     2.17769   3.98439  -2.77567
C     2.69227   2.22669  -1.63250
H     3.75623   2.46153  -1.62166
C     2.21397   1.07370  -0.96065
C     2.93887   0.03760  -0.21231
C     2.11153  -0.77914   0.61409
H     0.40886   0.99357   1.82041
C     2.69103  -1.68867   1.53269
H     2.03429  -2.28110   2.17537
C     4.07039  -1.80362   1.61927
H     4.52039  -2.48304   2.35336
C     4.93428  -1.08749   0.73960
C     4.37111  -0.17755  -0.23517
C     5.26895   0.39176  -1.18849
H     4.87930   0.97800  -2.02275
C     6.63736   0.15227  -1.13388
H     7.29142   0.59601  -1.89197
C     7.19015  -0.67378  -0.12324
H     8.27056  -0.84377  -0.08137
C     6.34416  -1.29282   0.78388
H     6.74472  -1.97334   1.54385
C    -3.34148   1.50990   1.64708
H    -2.33326   1.81711   1.31935
C    -3.20028   0.98817   3.09609
H    -4.18262   0.70168   3.51218
H    -2.76810   1.77033   3.74289
H    -2.54118   0.10575   3.13343
C    -4.25213   2.75714   1.59191
H    -4.35356   3.14847   0.56466
H    -3.83818   3.56065   2.22503
H    -5.26764   2.53289   1.96327
C    -2.56361  -1.92851  -2.13591
H    -1.58236  -1.42155  -2.11685
C    -2.30617  -3.41624  -1.80540
H    -1.85707  -3.52324  -0.80452
H    -1.61813  -3.85895  -2.54691
H    -3.24236  -4.00113  -1.82734
C    -3.14868  -1.76322  -3.55747
H    -4.12579  -2.26935  -3.64840
H    -2.47223  -2.20587  -4.30931
H    -3.30094  -0.70109  -3.81678
64
B:peri, (L:Me)PdCl(HCl)
Pd   -0.39288  -0.47032  -0.09532
Cl    0.67868  -2.47340  -0.57922
Cl   -0.56723   1.06571  -3.17356
N     1.47140   0.52045   0.34201
N    -1.06303   1.37858   0.41845
C     2.76920  -0.10148   0.39604
C     3.64241  -0.04411  -0.72314
C     4.89583  -0.67510  -0.60037
H     5.58610  -0.64876  -1.45046
C     5.26952  -1.34181   0.57187
H     6.25293  -1.81819   0.64337
C     4.37344  -1.41428   1.64566
H     4.65977  -1.95417   2.55435
C     3.10262  -0.81595   1.57773
C     1.32943   1.81304   0.49458
C     2.46980   2.77460   0.72017
H     3.41624   2.22814   0.82658
H     2.30027   3.38055   1.62642
H     2.56587   3.46975  -0.13273
C    -0.05831   2.32346   0.49210
C    -0.34238   3.68922   0.60299
H     0.47178   4.41499   0.64187
C    -1.68142   4.10308   0.62591
H    -1.93640   5.16657   0.64958
C    -2.68222   3.13766   0.61511
H    -3.72987   3.44076   0.60622
C    -2.36655   1.75082   0.56368
C    -3.45406   0.75196   0.64576
C    -4.62333   1.16423   1.31063
H    -4.62772   2.11722   1.84705
C    -5.79467   0.38213   1.33359
H    -6.67469   0.73278   1.88106
C    -5.82318  -0.80506   0.62031
H    -6.74156  -1.40073   0.56327
C    -4.66398  -1.28838  -0.04763
C    -3.40398  -0.55849   0.03058
C    -2.22909  -1.17515  -0.52323
H    -0.56115   0.31643  -2.04093
C    -2.37616  -2.34299  -1.28272
H    -1.49064  -2.80016  -1.72806
C    -3.62811  -2.98767  -1.44499
H    -3.68766  -3.89982  -2.04850
C    -4.74615  -2.49538  -0.79831
H    -5.71021  -3.01318  -0.85386
C     3.24871   0.59998  -2.05315
H     2.26321   1.08231  -1.93356
C     3.08456  -0.48206  -3.14638
H     4.04641  -0.98486  -3.35199
H     2.72814  -0.02434  -4.08483
H     2.35633  -1.24710  -2.83302
C     4.25209   1.68667  -2.50142
H     4.38343   2.47227  -1.73715
H     3.90091   2.16825  -3.43015
H     5.24805   1.25739  -2.70883
C     2.13746  -0.91736   2.75954
H     1.15226  -0.55007   2.41753
C     1.93336  -2.37796   3.21540
H     1.58156  -2.99934   2.37632
H     1.18051  -2.42078   4.02186
H     2.86487  -2.82020   3.61064
C     2.59490  -0.02171   3.93443
H     3.57565  -0.34958   4.32234
H     1.87040  -0.06980   4.76626
H     2.69608   1.03465   3.62990
64
C, [(HL:Me)PdCl][Cl]
Pd    0.02669  -0.45383  -0.48793
Cl    0.97816  -2.19216  -1.68785
Cl   -2.96611   3.74611  -0.78635
N     1.66527   0.31629   0.50136
N    -0.83074   1.03100   0.50898
C     3.00755  -0.13085   0.27680
C     3.78786   0.46695  -0.75304
C     5.09936  -0.00840  -0.93524
H     5.72153   0.43496  -1.72007
C     5.61768  -1.04079  -0.14295
H     6.64276  -1.39148  -0.30259
C     4.81863  -1.63550   0.84182
H     5.22341  -2.45456   1.44599
C     3.49705  -1.20919   1.06489
C     1.38185   1.41371   1.21021
C     2.44360   2.22260   1.91036
H     2.12288   2.47063   2.93595
H     2.61396   3.17616   1.37979
H     3.39509   1.67560   1.95482
C    -0.00527   1.80751   1.27843
C    -0.60047   2.84207   2.05656
H     0.01707   3.42534   2.74514
C    -1.95370   3.09486   1.94168
H    -2.41781   3.88829   2.53305
C    -2.76620   2.38576   0.97734
H    -3.84918   2.39437   1.10181
C    -2.16188   1.19036   0.42685
C    -2.78181   0.09911  -0.35070
C    -2.06799  -0.32448  -1.51681
H    -1.43117   0.41801  -2.02809
C    -2.50977  -1.45676  -2.27334
H    -1.93252  -1.75874  -3.15117
C    -3.64953  -2.13572  -1.90025
H    -4.00382  -2.99281  -2.48295
C    -4.39985  -1.73673  -0.74765
C    -3.94843  -0.62847   0.06704
C    -4.66106  -0.33498   1.26930
H    -4.28722   0.44716   1.93505
C    -5.80117  -1.04445   1.61747
H    -6.33385  -0.79997   2.54178
C    -6.27229  -2.09573   0.78781
H    -7.17499  -2.64760   1.06880
C    -5.57583  -2.44017  -0.36232
H    -5.91731  -3.27068  -0.98965
C     3.23175   1.54333  -1.68489
H     2.22737   1.82474  -1.32310
C     3.05673   0.97758  -3.11460
H     4.03268   0.70056  -3.55106
H     2.59431   1.73446  -3.77219
H     2.41969   0.07778  -3.10786
C     4.10176   2.82004  -1.69629
H     4.23438   3.23691  -0.68308
H     3.63373   3.59547  -2.32663
H     5.10668   2.62218  -2.10870
C     2.63760  -1.89722   2.12427
H     1.63637  -1.43276   2.09530
C     2.45524  -3.39790   1.80294
H     2.02107  -3.53043   0.79863
H     1.78266  -3.86684   2.54250
H     3.41826  -3.93748   1.83829
C     3.21118  -1.69264   3.54515
H     4.21204  -2.14881   3.64396
H     2.55464  -2.16359   4.29737
H     3.30709  -0.62259   3.79792
64
TS(C-B:ortho)
Pd   -0.04723  -0.25513  -0.54970
Cl    0.87598  -1.64143  -2.15703
Cl   -1.88036   3.21638  -1.33522
N     1.62731   0.20366   0.57966
N    -0.84235   0.93503   0.81471
C     2.94249  -0.30631   0.30135
C     3.78905   0.42322  -0.57730
C     5.07001  -0.10521  -0.82335
H     5.74646   0.43707  -1.49251
C     5.48824  -1.30952  -0.24379
H     6.49088  -1.69793  -0.45084
C     4.61573  -2.02719   0.58432
H     4.93862  -2.98025   1.01666
C     3.32116  -1.55398   0.86511
C     1.40669   1.09003   1.53771
C     2.48392   1.63129   2.43796
H     2.16521   1.58254   3.49287
H     2.67801   2.69245   2.19934
H     3.42045   1.07114   2.31647
C     0.02258   1.55309   1.67676
C    -0.46310   2.52259   2.56178
H     0.21326   3.02704   3.25612
C    -1.83324   2.85500   2.51855
H    -2.22455   3.62919   3.18412
C    -2.68106   2.23950   1.59468
H    -3.72791   2.53456   1.50421
C    -2.15390   1.26254   0.71609
C    -2.85079   0.33450  -0.21985
C    -2.13072   0.03462  -1.41593
H    -1.52492   0.90033  -1.80386
C    -2.61532  -0.95757  -2.32165
H    -2.04149  -1.16317  -3.22905
C    -3.79669  -1.62264  -2.05220
H    -4.18823  -2.36931  -2.75169
C    -4.53762  -1.35081  -0.86236
C    -4.04545  -0.37938   0.10013
C    -4.77130  -0.20999   1.32283
H    -4.38338   0.46879   2.08653
C    -5.94416  -0.90689   1.56149
H    -6.48317  -0.76019   2.50276
C    -6.44815  -1.82041   0.59512
H    -7.37920  -2.36126   0.79273
C    -5.75216  -2.04177  -0.58332
H    -6.12263  -2.76324  -1.31967
C     3.34352   1.70650  -1.27971
H     2.32034   1.95097  -0.94539
C     3.27259   1.49256  -2.81018
H     4.27205   1.28200  -3.23051
H     2.88148   2.40009  -3.30095
H     2.60937   0.64794  -3.05772
C     4.25328   2.90546  -0.92839
H     4.30168   3.08253   0.16009
H     3.87410   3.82418  -1.40715
H     5.28629   2.74577  -1.28432
C     2.37243  -2.37863   1.73459
H     1.41219  -1.83612   1.79554
C     2.07650  -3.74766   1.08069
H     1.66720  -3.61421   0.06609
H     1.34373  -4.30961   1.68595
H     2.99052  -4.36276   1.00520
C     2.91069  -2.54657   3.17353
H     3.86526  -3.10147   3.18292
H     2.19115  -3.11186   3.79087
H     3.08823  -1.57240   3.66110
64
TS(1a’-D:ortho)
Pd    0.22559  -0.51603   0.28279
Cl   -0.56721  -2.55908   1.07397
N    -1.69323   0.49792  -0.33892
N     0.87339   1.17414  -0.52962
C    -3.01798  -0.04906  -0.25124
C    -3.88063   0.28581   0.82978
C    -5.15847  -0.30813   0.84557
H    -5.83851  -0.06704   1.66963
C    -5.56968  -1.20067  -0.14964
H    -6.57062  -1.64330  -0.11276
C    -4.68836  -1.53876  -1.18411
H    -5.00596  -2.24691  -1.95667
C    -3.39617  -0.98948  -1.25206
C    -1.46588   1.71479  -0.76133
C    -2.53404   2.70091  -1.16128
H    -3.52731   2.23528  -1.10939
H    -2.36365   3.06826  -2.18796
H    -2.52160   3.57590  -0.48772
C    -0.04099   2.10680  -0.91096
C     0.40370   3.30504  -1.48992
H    -0.31064   4.07617  -1.78446
C     1.77976   3.46506  -1.72425
H     2.14483   4.36870  -2.22154
C     2.68689   2.46790  -1.35578
H     3.74126   2.57393  -1.60830
C     2.22811   1.29912  -0.69706
C     2.98086   0.12565  -0.23845
C     2.18500  -1.01252   0.08201
C     2.76663  -2.25927   0.42287
H     2.10967  -3.10177   0.65390
C     4.14492  -2.37731   0.45019
H     4.60720  -3.34344   0.68385
C     4.99464  -1.25273   0.22584
C     4.41772   0.04121  -0.07137
C     5.30750   1.15700  -0.10815
H     4.90972   2.17013  -0.18127
C     6.68091   0.99726   0.03496
H     7.32882   1.87974   0.01539
C     7.24624  -0.28732   0.23070
H     8.33007  -0.40240   0.32930
C     6.40856  -1.38626   0.34265
H     6.81961  -2.38067   0.54961
C    -3.46799   1.19971   1.98385
H    -2.43748   1.55191   1.80570
C    -3.42103   0.40724   3.31082
H    -4.41807   0.01580   3.58219
H    -3.07600   1.06277   4.12843
H    -2.71571  -0.43437   3.23475
C    -4.39801   2.42798   2.11221
H    -4.44058   3.02125   1.18213
H    -4.04332   3.08943   2.92142
H    -5.43257   2.13024   2.35948
C    -2.46464  -1.36493  -2.40521
H    -1.45949  -0.97899  -2.15991
C    -2.32761  -2.89344  -2.57115
H    -1.98106  -3.35630  -1.63323
H    -1.59555  -3.12376  -3.36511
H    -3.28361  -3.36418  -2.86055
C    -2.91742  -0.69685  -3.72485
H    -3.92010  -1.05036  -4.02405
H    -2.21707  -0.93680  -4.54430
H    -2.96967   0.40187  -3.63037
H     0.94909  -1.30500  -0.91437
Cl    0.07630   0.67899   2.44660
64
TS(1a-D:peri)
Pd   -0.40310  -0.39799  -0.29517
Cl    0.73730  -2.34791  -0.90221
N     1.46406   0.53009   0.32078
N    -1.07719   1.41934   0.34185
C     2.74399  -0.11470   0.44365
C     3.69475  -0.04389  -0.61195
C     4.92800  -0.69579  -0.41365
H     5.67661  -0.65751  -1.21218
C     5.21013  -1.39770   0.76344
H     6.17855  -1.89325   0.88964
C     4.24286  -1.47683   1.77290
H     4.45885  -2.03735   2.68898
C     2.99001  -0.85374   1.63395
C     1.32143   1.81798   0.49186
C     2.45510   2.76603   0.79245
H     3.38386   2.20769   0.96914
H     2.23017   3.38449   1.67778
H     2.62150   3.44648  -0.06150
C    -0.05826   2.34289   0.42956
C    -0.32962   3.71579   0.50046
H     0.49282   4.43075   0.55395
C    -1.65884   4.14549   0.43105
H    -1.89938   5.21228   0.40512
C    -2.67393   3.19462   0.38861
H    -3.71361   3.51282   0.30738
C    -2.37867   1.80374   0.40658
C    -3.49467   0.82681   0.49448
C    -4.68130   1.31350   1.07357
H    -4.67737   2.29378   1.55668
C    -5.88627   0.58367   1.06916
H    -6.78077   1.00652   1.53602
C    -5.92398  -0.64683   0.43808
H    -6.86022  -1.21106   0.36318
C    -4.74224  -1.22601  -0.10327
C    -3.46646  -0.52894  -0.01163
C    -2.28931  -1.25510  -0.41959
C    -2.42041  -2.51984  -1.00879
H    -1.51599  -3.05497  -1.30431
C    -3.68344  -3.12631  -1.19956
H    -3.73915  -4.10505  -1.68690
C    -4.82280  -2.50615  -0.72306
H    -5.80414  -2.98693  -0.79947
C     3.41504   0.64680  -1.94666
H     2.41834   1.11985  -1.90405
C     3.33537  -0.39465  -3.08749
H     4.29734  -0.92315  -3.21740
H     3.08624   0.10876  -4.03697
H     2.54781  -1.13520  -2.87919
C     4.46433   1.73467  -2.26999
H     4.54113   2.49319  -1.47114
H     4.19414   2.25251  -3.20629
H     5.47092   1.30226  -2.41163
C     1.95398  -0.97220   2.75239
H     1.03262  -0.46678   2.41425
C     1.58460  -2.44850   3.01987
H     1.22126  -2.93028   2.09746
H     0.79309  -2.51264   3.78740
H     2.45296  -3.02243   3.38863
C     2.42904  -0.26832   4.04406
H     3.34417  -0.73946   4.44433
H     1.65246  -0.32876   4.82671
H     2.65569   0.79755   3.86803
H    -1.24036  -1.28771   0.73207
Cl   -0.16292   0.81181  -2.52597
64
D:ortho
Pd   -0.20374  -0.56974   0.06256
Cl    0.61404  -2.74703   0.21855
N     1.70466   0.60684   0.03288
N    -0.87009   1.30463   0.06559
C     3.04582   0.08964   0.13134
C     3.76077  -0.23397  -1.05241
C     5.06159  -0.75301  -0.90274
H     5.63429  -1.00292  -1.80221
C     5.62689  -0.96719   0.35911
H     6.63934  -1.37486   0.44719
C     4.88527  -0.67200   1.50897
H     5.32085  -0.85635   2.49695
C     3.58259  -0.14511   1.42767
C     1.46590   1.89109  -0.00739
C     2.53040   2.95802  -0.04108
H     3.53140   2.50700  -0.04893
H     2.44526   3.62297   0.83627
H     2.41407   3.58361  -0.94332
C     0.03856   2.31127   0.01428
C    -0.40517   3.64218   0.04519
H     0.30611   4.46834  -0.00994
C    -1.78314   3.87722   0.18774
H    -2.15357   4.90373   0.26743
C    -2.68896   2.81460   0.24320
H    -3.74602   3.01477   0.41121
C    -2.22764   1.47738   0.12749
C    -2.96899   0.21197   0.14659
C    -2.16244  -0.95234   0.24387
C    -2.71441  -2.23565   0.43625
H    -2.04932  -3.09828   0.52042
C    -4.09210  -2.36859   0.52386
H    -4.53519  -3.35476   0.70668
C    -4.96323  -1.25591   0.33500
C    -4.41098   0.05825   0.08522
C    -5.33085   1.09225  -0.26325
H    -4.96272   2.06056  -0.60438
C    -6.70411   0.87419  -0.26994
H    -7.37514   1.69011  -0.55823
C    -7.24068  -0.39338   0.06580
H    -8.32384  -0.54968   0.06928
C    -6.37669  -1.44088   0.34371
H    -6.76615  -2.44362   0.55269
C     3.16988  -0.05730  -2.45000
H     2.12878   0.29608  -2.35103
C     3.08788  -1.41240  -3.18853
H     4.09014  -1.84509  -3.36048
H     2.60135  -1.27551  -4.16894
H     2.48607  -2.13241  -2.61216
C     3.96121   0.98101  -3.27789
H     4.00812   1.96294  -2.77467
H     3.48318   1.12661  -4.26191
H     5.00031   0.65161  -3.45786
C     2.79754   0.12415   2.71296
H     1.82664   0.57189   2.43709
C     2.49061  -1.19805   3.45391
H     1.94375  -1.89727   2.79973
H     1.87866  -1.00293   4.35242
H     3.42120  -1.69381   3.78181
C     3.52378   1.12752   3.63732
H     4.49254   0.72796   3.98438
H     2.91321   1.33845   4.53255
H     3.72488   2.08460   3.12562
H    -0.17266  -0.62364   1.61063
Cl   -0.40412  -0.50601  -2.39518
64
D:peri.
Pd   -0.42970  -0.47241  -0.06948
Cl    0.61377  -2.54524   0.24025
N     1.48127   0.61694   0.06942
N    -1.07538   1.46691  -0.14287
C     2.77164   0.06022   0.38294
C     3.65273  -0.34600  -0.65578
C     4.89586  -0.88839  -0.27388
H     5.59197  -1.20778  -1.05690
C     5.25205  -1.03944   1.07048
H     6.22506  -1.46477   1.33793
C     4.35263  -0.65568   2.07235
H     4.62615  -0.78399   3.12526
C     3.09541  -0.10961   1.75710
C     1.32915   1.87138  -0.24976
C     2.46410   2.85521  -0.38906
H     3.41601   2.38106  -0.11593
H     2.30451   3.73893   0.25164
H     2.53786   3.20529  -1.43383
C    -0.06362   2.35364  -0.42430
C    -0.34598   3.67707  -0.78252
H     0.46764   4.36495  -1.01738
C    -1.68466   4.08410  -0.86992
H    -1.93728   5.09407  -1.20599
C    -2.68864   3.18534  -0.52809
H    -3.73668   3.47431  -0.61533
C    -2.37358   1.86094  -0.11073
C    -3.45967   0.95286   0.32010
C    -4.60949   1.56653   0.84577
H    -4.59497   2.63931   1.05854
C    -5.78748   0.84421   1.12447
H    -6.65381   1.35790   1.55168
C    -5.84342  -0.50279   0.80543
H    -6.77024  -1.07117   0.94378
C    -4.70342  -1.18823   0.30056
C    -3.43703  -0.48323   0.13779
C    -2.29446  -1.26364  -0.21662
C    -2.43591  -2.59869  -0.58387
H    -1.55850  -3.16965  -0.88986
C    -3.69830  -3.24438  -0.52401
H    -3.77274  -4.29571  -0.82117
C    -4.80286  -2.56578  -0.04417
H    -5.76969  -3.06709   0.07392
C     3.29289  -0.26180  -2.13913
H     2.29107   0.19079  -2.23726
C     3.18060  -1.67700  -2.75161
H     4.14833  -2.20928  -2.71509
H     2.86582  -1.60545  -3.80656
H     2.42834  -2.27333  -2.21240
C     4.30023   0.60251  -2.93115
H     4.38725   1.62345  -2.51983
H     3.98036   0.68648  -3.98401
H     5.31153   0.15813  -2.92745
C     2.13826   0.28285   2.88375
H     1.21316   0.67347   2.42498
C     1.73808  -0.94858   3.72744
H     1.29350  -1.72979   3.08923
H     1.00271  -0.66248   4.50011
H     2.61271  -1.38327   4.24269
C     2.72780   1.40345   3.77079
H     3.64807   1.06869   4.28085
H     2.00448   1.70063   4.55018
H     2.98389   2.30033   3.18042
H    -0.63092  -0.56437   1.45915
Cl   -0.30601  -0.33642  -2.54302
2
HCl
Cl    1.76682   0.93137   0.00000
H     0.47259   0.93137   0.00000