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