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25
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64
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64
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64
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52
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52
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64
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C 0.42393 3.87801 1.97087 
C 0.04689 1.30332 2.77681 
C 1.16431 3.391 3.04 
H 0.57631 4.89865 1.63222 
C 0.97112 2.08206 3.4585 
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H 1.88753 4.03333 3.53728 
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Pd -1.95349 0.52172 0.43057 
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C 1.48423 -3.24337 -4.56112 
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C 1.32743 -3.58759 -2.161 
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I -1.39749 -3.19655 -3.50051 
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52
11
C -2.96186 2.94827 -1.35873 
C -1.38075 3.53344 0.23864 
C -1.47153 4.8717 -0.13682 
C -2.33474 5.23747 -1.16116 
C -3.10064 4.26178 -1.78335 
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H -0.88811 5.63251 0.37318 
H -2.41341 6.28045 -1.45931 
H -3.79942 4.50331 -2.57931 
C -0.5143 3.07885 1.34668 
C 0.40784 3.91654 1.97006 
C 0.08704 1.3247 2.74621 
C 1.17911 3.42513 3.01513 
H 0.53829 4.94315 1.64059 
C 1.01765 2.10616 3.41588 
H -0.05351 0.27809 3.00952 
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C -0.10404 0.33225 -1.87695 
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H 1.95303 -0.32553 -1.82955 
H 1.51513 -2.60351 0.45843 
C 2.56054 -1.69327 2.13056 
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H 2.44199 -1.57271 3.21503
52
12
C 2.05339 1.27378 -2.0439 
C 2.88732 -0.42682 -0.70778 
C 4.15483 -0.26975 -1.26248 
C 4.35876 0.70176 -2.23337 
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C 0.94898 -2.51822 1.57568 
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C -1.70728 1.39091 -0.01777 
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C -1.2807 2.16441 -2.27869 
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H -1.36613 2.02959 -3.35478 
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C -1.03581 2.70549 1.98848 
C -0.32358 3.62815 2.65259 
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C -0.30597 3.75718 4.13257 
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H -0.65604 4.75243 4.44352 
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H -4.31112 -3.33133 -0.36825 
C -4.68006 -2.30844 -2.24707 
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H -4.11945 -1.76233 -3.01656
52
13
C -1.56148 2.63326 1.10946 
C -2.88896 0.77584 0.74865 
C -3.80791 1.21861 1.69781 
C -3.58098 2.41749 2.35844 
C -2.43767 3.14336 2.05657 
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H -4.68521 0.62318 1.93589 
H -4.28754 2.77361 3.10461 
H -2.2135 4.08738 2.54555 
C -3.07859 -0.48383 0.01067 
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C -2.12867 -2.14799 -1.29366 
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N -1.7713 1.48018 0.46375 
C 2.76594 1.01308 -0.84255 
C 3.57508 1.97927 -0.24193 
C 3.15827 -0.32399 -0.77259 
C 4.75359 1.60563 0.39812 
H 3.29512 3.03014 -0.31154 
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C 5.13682 0.26607 0.43111 
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O 1.65289 -1.6161 1.23374 
C 1.60977 -2.26462 2.52222 
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C 1.54704 1.31012 -1.60524 
C 0.65024 2.29471 -1.27432 
H 1.49052 0.87892 -2.61039 
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C -0.31663 2.89265 -2.23928 
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H -0.48611 2.23233 -3.09901 
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C 2.66268 -1.62213 3.38126 
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H 2.49593 -0.54074 3.466
52
14
E(RM06) = -1352.39962092
C -3.91586 -3.53764 0.0203 
C -2.91205 -1.45482 0.16765 
C -4.14467 -0.84882 0.39554 
C -5.29135 -1.6309 0.42907 
C -5.17684 -3.00153 0.24218 
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H -4.2042 0.22191 0.57192 
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C 0.65808 -0.77609 0.34995 
C -0.37578 1.32012 -0.12836 
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N -0.52631 -1.39954 0.39002 
N -2.80795 -2.78848 -0.03095 
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C -0.37195 -7.64855 -1.31042 
C -1.28947 -7.56118 -2.34427 
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H -1.42948 -8.40513 -3.0174 
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O 2.29944 -5.39754 -1.12207 
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C 0.42179 -4.84597 1.76058 
C 0.58341 -3.54388 2.17965 
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C -0.24162 -2.94977 3.26994 
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H -0.4351 -1.88237 3.11367 
H -1.19575 -3.47677 3.39624 
H 4.0548 -4.66261 -1.94664 
C 2.61268 -5.26802 -3.46114 
H 3.07804 -4.71336 -4.2843 
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H 1.52408 -5.2565 -3.60536
52
15
C 2.76313 -1.77073 -1.3361 
C 3.31098 0.0645 -0.01616 
C 4.64278 -0.33965 0.00998 
C 5.03121 -1.49076 -0.66048 
C 4.07552 -2.21778 -1.35458 
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H 5.38167 0.2473 0.54777 
H 6.07127 -1.80768 -0.64413 
H 4.32823 -3.11946 -1.90526 
C 2.85399 1.30485 0.64553 
C 3.69647 2.13294 1.3839 
C 1.05648 2.72497 1.02923 
C 3.1786 3.28927 1.95406 
H 4.74575 1.8877 1.52021 
C 1.83633 3.59786 1.77602 
H -0.00267 2.91168 0.85443 
H 3.82552 3.94441 2.53341 
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C -1.6605 -2.13094 0.60514 
C -0.68323 -2.80155 1.32322 
C -2.79748 -1.66585 1.25472 
C -0.87289 -2.99585 2.69523 
H 0.21554 -3.17258 0.82859 
C -3.01689 -1.84823 2.60857 
C -2.02652 -2.52791 3.32285 
H -0.11516 -3.51766 3.27683 
H -3.91882 -1.47421 3.08839 
H -2.16057 -2.68775 4.39151 
C -2.94787 -0.7804 -0.81799 
H -3.6548 -0.89368 -1.64752 
O -3.66531 -1.02482 0.40796 
C -2.54799 0.68425 -0.73643 
O -1.40879 1.12142 -0.56341 
O -3.58543 1.47026 -0.8129 
C -3.37711 2.90133 -0.64428 
H -2.93848 3.05996 0.34842 
C -1.79501 -1.79753 -0.85887 
C -0.51239 -1.42617 -1.58166 
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H 0.15626 -2.29413 -1.48388 
C -0.69872 -1.07296 -3.04112 
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H -1.22412 -1.88189 -3.57817 
H -1.28971 -0.15598 -3.18374 
H -2.6563 3.22968 -1.40241 
C -4.71726 3.56036 -0.79386 
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H -5.42111 3.19762 -0.03554
52
16
C -2.43298 -1.7291 1.4088 
C -3.25236 -1.18645 -0.69435 
C -3.98498 -0.13185 -0.15337 
C -3.91986 0.12192 1.20927 
C -3.12787 -0.69019 2.00913 
H -1.80987 -2.39322 2.00546 
H -4.62135 0.47774 -0.78845 
H -4.49074 0.94138 1.63986 
H -3.04853 -0.53536 3.08162 
C -3.28865 -1.51241 -2.13457 
C -3.79574 -0.62712 -3.08348 
C -2.80098 -3.06183 -3.77995 
C -3.80115 -0.99631 -4.42233 
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C -3.29812 -2.23852 -4.78189 
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Pd -1.62701 -3.70764 -0.83513 
N -2.79293 -2.71589 -2.49139 
N -2.48468 -1.97294 0.09415 
C -0.68374 -5.75805 -1.09931 
C -2.00667 -6.13164 -1.39483 
C 0.26585 -5.65284 -2.14105 
C -2.34633 -6.3777 -2.73178 
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C -0.06564 -5.87517 -3.46352 
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O 3.54851 -4.58887 -0.05408 
O 2.56963 -5.56069 1.73327 
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C -0.34856 -4.20449 0.68159 
H -0.203 -6.36601 0.95693 
H -0.96426 -4.24631 1.59016 
C 0.67834 -3.10155 0.70745 
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H 1.4052 -3.25488 1.52296 
H 1.24211 -3.03038 -0.23303 
H 3.68714 -3.98396 2.48004 
C 3.3041 -5.49606 3.99094 
H 4.08812 -5.14679 4.67305 
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H 3.24111 -6.58814 4.07119
52
17
C -0.45793 -0.80362 0.64428 
C -2.74151 -1.25097 0.51981 
C -3.02404 -0.0692 1.19926 
C -1.98315 0.75711 1.60186 
C -0.67502 0.38619 1.32337 
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H -4.04996 0.20503 1.42649 
H -2.19744 1.68076 2.13468 
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C -3.79256 -2.19592 0.08311 
C -5.15304 -1.92218 0.19831 
C -4.24995 -4.27838 -0.83853 
C -6.07408 -2.87401 -0.22148 
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C -5.62056 -4.07718 -0.74502 
H -3.8398 -5.20015 -1.24752 
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N -3.3615 -3.36471 -0.43869 
N -1.46023 -1.59768 0.24995 
C 0.96515 -5.52872 -2.73178 
C 0.71064 -5.24611 -4.06381 
C 1.9442 -6.45636 -2.38382 
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C 2.45212 -6.81737 -4.67162 
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C -1.32464 -4.26588 3.19571 
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H -1.91057 -5.18036 3.35009 
52
18
C -1.57939 -1.7369 1.41067 
C -3.42575 -1.6116 0.01187 
C -4.15433 -0.95635 1.00222 
C -3.5564 -0.68806 2.2266 
C -2.23955 -1.07235 2.43507 
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H -5.18165 -0.65003 0.82908 
H -4.11709 -0.17614 3.00526 
H -1.72508 -0.87065 3.37062 
C -3.97629 -1.88031 -1.3333 
C -5.25648 -1.48972 -1.71504 
C -3.59117 -2.76399 -3.45868 
C -5.7003 -1.75159 -3.00427 
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C -4.8545 -2.39646 -3.89525 
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H -6.70043 -1.4492 -3.30607 
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N -3.16256 -2.51496 -2.21219 
N -2.15297 -2.01211 0.23575 
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H 3.46469 -7.1745 -4.75281 
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O -1.35731 -5.54428 1.27171 
C -1.44141 -5.41546 2.70844 
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C 0.56547 -3.51873 -0.4333 
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H 1.51657 -2.05753 -1.73276 
H -0.6596 -4.71529 3.03559 
C -2.82444 -4.92601 3.03442 
H -2.92546 -4.79441 4.11819 
H -3.02896 -3.96072 2.55089 
H -3.58215 -5.64689 2.7039
52
19
C -2.30298 -1.43595 1.2487 
C -3.66007 -1.02326 -0.58487 
C -4.36497 -0.05832 0.13018 
C -4.01056 0.21332 1.44481 
C -2.96239 -0.48974 2.02042 
H -1.47525 -2.00504 1.66594 
H -5.18911 0.48053 -0.32763 
H -4.55405 0.96633 2.01089 
H -2.65251 -0.31649 3.04724 
C -3.99446 -1.37664 -1.9792 
C -5.00208 -0.73759 -2.69603 
C -3.53396 -2.74834 -3.80828 
C -5.27171 -1.12759 -4.00059 
H -5.57812 0.06386 -2.24319 
C -4.52753 -2.15158 -4.56877 
H -2.92283 -3.55143 -4.2088 
H -6.05852 -0.63206 -4.56449 
H -4.703 -2.49057 -5.58587 
Pd -1.73839 -3.17211 -1.3792 
N -3.27252 -2.37325 -2.54682 
N -2.63129 -1.69674 -0.01966 
C 0.94471 -5.09189 -1.89597 
C 2.03179 -4.43309 -2.46958 
C 0.59648 -6.36958 -2.34794 
C 2.73838 -5.07218 -3.484 
H 2.33274 -3.44283 -2.13695 
C 1.28167 -7.01937 -3.35951 
C 2.3625 -6.34482 -3.92331 
H 3.59503 -4.57726 -3.9366 
H 0.98465 -8.01276 -3.68728 
H 2.92968 -6.82585 -4.71832 
C -0.73421 -6.06469 -0.57641 
H -1.81296 -5.96507 -0.42215 
O -0.49569 -6.87761 -1.71561 
C -0.09956 -6.72946 0.64637 
O 0.77123 -7.56145 0.59902 
O -0.63646 -6.22828 1.75471 
C -0.0858 -6.70673 3.00438 
H -0.26135 -7.7881 3.06332 
C -0.02235 -4.74202 -0.85068 
C -0.09077 -3.64269 -0.00793 
H -1.35205 -4.15701 -2.52067 
H -0.64185 -3.79929 0.92477 
C 0.90159 -2.51721 -0.02938 
H 0.56243 -1.68494 0.59848 
H 1.87522 -2.85193 0.36158 
H 1.06422 -2.1233 -1.04021 
H 0.99826 -6.53856 2.99099 
C -0.76814 -5.95461 4.11149 
H -0.38033 -6.2907 5.08026 
H -0.58473 -4.87592 4.02552 
H -1.85112 -6.12817 4.09708
52
20
C -1.41894 -3.8461 -4.67057 
C -3.48089 -2.80473 -4.56683 
C -3.62007 -2.8998 -5.94941 
C -2.61272 -3.49138 -6.70066 
C -1.484 -3.96802 -6.05223 
H -0.55094 -4.20515 -4.12555 
H -4.50833 -2.52252 -6.44722 
H -2.71512 -3.57377 -7.78034 
H -0.66313 -4.43361 -6.5914 
C -4.50835 -2.17266 -3.7155 
C -5.64434 -1.55861 -4.23782 
C -5.19481 -1.64761 -1.55192 
C -6.57122 -0.98343 -3.38025 
H -5.80989 -1.52243 -5.31024 
C -6.34648 -1.02904 -2.0115 
H -4.97324 -1.70429 -0.49036 
H -7.45971 -0.50255 -3.78282 
H -7.04396 -0.59345 -1.30156 
Pd -2.52357 -3.12018 -1.70257 
N -4.2965 -2.20452 -2.37961 
N -2.38585 -3.29025 -3.93789 
C 0.04093 -5.05664 -1.96734 
C 1.19461 -4.58917 -2.60196 
C -0.44233 -6.33543 -2.2749 
C 1.80512 -5.39645 -3.55802 
H 1.61416 -3.61473 -2.36284 
C 0.13496 -7.14145 -3.24071 
C 1.26909 -6.64637 -3.88227 
H 2.70753 -5.05033 -4.05728 
H -0.27148 -8.12508 -3.46391 
H 1.75782 -7.2583 -4.63842 
C -1.63144 -5.74033 -0.47521 
H -2.69025 -5.54543 -0.27603 
O -1.52731 -6.68325 -1.53567 
C -0.97208 -6.31855 0.77505 
O -0.165 -7.21408 0.7734 
O -1.39763 -5.6547 1.84555 
C -0.79311 -6.02008 3.10856 
H -1.01915 -7.07565 3.30367 
C -0.84986 -4.51118 -0.94431 
C -0.79947 -3.30598 -0.25814 
H -2.96139 -2.88404 -0.23716 
H -1.23623 -3.29082 0.74086 
C 0.15873 -2.19645 -0.55856 
H -0.20626 -1.25319 -0.13672 
H 1.13689 -2.40747 -0.0977 
H 0.31442 -2.04875 -1.63407 
H 0.29516 -5.91786 3.01274 
C -1.36327 -5.10915 4.15837 
H -0.93086 -5.35526 5.1353 
H -1.13221 -4.05956 3.93667 
H -2.4523 -5.22041 4.22771
52
21
C -2.12334 -4.77419 -4.58159 
C -3.85104 -3.22507 -4.46952 
C -4.27848 -3.58675 -5.74441 
C -3.59965 -4.57796 -6.44085 
C -2.49673 -5.18153 -5.85445 
H -1.25364 -5.20843 -4.08927 
H -5.13142 -3.09486 -6.2029 
H -3.92851 -4.86615 -7.43676 
H -1.92668 -5.95376 -6.36353 
C -4.50386 -2.15545 -3.68431 
C -5.65104 -1.49087 -4.11227 
C -4.43492 -0.86815 -1.75317 
C -6.18872 -0.48488 -3.31966 
H -6.13244 -1.75127 -5.05054 
C -5.57168 -0.16058 -2.11874 
H -3.91356 -0.6577 -0.82063 
H -7.08504 0.04011 -3.64237 
H -5.95827 0.62144 -1.47095 
Pd -2.2745 -3.14999 -1.93089 
N -3.9169 -1.83801 -2.51218 
N -2.78413 -3.83467 -3.90102 
C 0.2833 -4.66408 -2.05033 
C 1.24197 -3.89538 -2.71794 
C 0.16469 -6.02451 -2.36915 
C 2.06666 -4.51107 -3.65389 
H 1.34502 -2.83116 -2.51765 
C 0.97739 -6.65686 -3.2958 
C 1.93709 -5.87488 -3.93473 
H 2.82325 -3.92448 -4.17095 
H 0.85845 -7.71667 -3.50943 
H 2.59606 -6.33683 -4.66771 
C -1.34956 -5.73323 -0.73922 
H -2.44617 -5.77614 -0.72805 
O -0.86037 -6.63615 -1.72286 
C -0.79933 -6.16991 0.61544 
O 0.28941 -6.66611 0.77157 
O -1.66265 -5.87678 1.58425 
C -1.2122 -6.13258 2.93627 
H -1.01254 -7.20687 3.03276 
C -0.7971 -4.34754 -1.11614 
C -0.83097 -3.25807 -0.10366 
H -1.77128 -2.56506 -0.28254 
H -1.13036 -3.64554 0.87949 
C 0.35658 -2.31831 -0.00135 
H 0.21215 -1.61856 0.82957 
H 1.27597 -2.88817 0.1856 
H 0.49298 -1.7269 -0.9133 
H -0.2669 -5.59646 3.0905 
C -2.29497 -5.66453 3.86626 
H -1.99344 -5.84545 4.90465 
H -2.48042 -4.58968 3.74611 
H -3.23243 -6.2035 3.68263
52
22
C 1.8619 3.30408 0.90765 
C 3.05277 1.86003 -0.46772 
C 4.21215 2.61042 -0.28853 
C 4.17122 3.74176 0.51664 
C 2.97688 4.10159 1.12624 
H 0.90119 3.53743 1.36376 
H 5.14573 2.31878 -0.76065 
H 5.0712 4.33399 0.66615 
H 2.90286 4.97892 1.76284 
C 3.00133 0.64237 -1.3057 
C 4.08685 0.19842 -2.05688 
C 1.71926 -1.14841 -2.05312 
C 3.96764 -0.95773 -2.81647 
H 5.02203 0.75083 -2.05993 
C 2.76413 -1.64925 -2.81573 
H 0.75315 -1.64947 -2.02488 
H 4.81118 -1.3111 -3.40516 
H 2.62541 -2.55833 -3.39435 
Pd 0.24945 0.83746 -0.18058 
N 1.83114 -0.03736 -1.31872 
N 1.89882 2.21518 0.1346 
C -2.01146 -0.15101 -1.67029 
C -1.90042 -0.79855 -2.90336 
C -2.85598 0.95657 -1.55336 
C -2.60708 -0.28881 -3.9859 
H -1.27142 -1.68141 -3.01309 
C -3.56494 1.48698 -2.61735 
C -3.4229 0.84101 -3.843 
H -2.5303 -0.77396 -4.95682 
H -4.21314 2.35071 -2.48947 
H -3.96984 1.21713 -4.70564 
C -1.99255 0.69457 0.4951 
H -1.16835 1.47152 0.818 
O -2.9162 1.42462 -0.27511 
C -2.63206 0.24411 1.79781 
O -3.71507 -0.28412 1.83138 
O -1.83468 0.47109 2.83082 
C -2.27742 -0.0572 4.10662 
H -2.49072 -1.12616 3.97514 
C -1.39687 -0.39711 -0.36755 
C -1.19078 -1.82097 0.09467 
H -2.18567 -2.23294 0.33845 
H -0.84548 -2.39996 -0.77534 
C -0.23726 -2.04793 1.25782 
H -0.19311 -3.11641 1.50222 
H 0.78034 -1.71515 1.01047 
H -0.54729 -1.51568 2.16706 
H -3.21243 0.44797 4.37745 
C -1.1771 0.19148 5.09763 
H -1.47399 -0.19219 6.08064 
H -0.25314 -0.31807 4.79564 
H -0.97016 1.26412 5.19658
52
23
C 1.91701 3.50559 0.95494 
C 2.92587 2.05151 -0.56418 
C 4.04603 2.87583 -0.62632 
C 4.08964 4.03782 0.1308 
C 3.00852 4.35903 0.93884 
H 1.04485 3.72072 1.5642 
H 4.88419 2.61809 -1.26678 
H 4.96281 4.68453 0.08585 
H 2.99652 5.25755 1.54924 
C 2.81875 0.79505 -1.33116 
C 3.8597 0.31673 -2.12385 
C 1.51629 -1.03707 -1.88018 
C 3.70129 -0.87775 -2.81316 
H 4.79419 0.86394 -2.20286 
C 2.50713 -1.57258 -2.69085 
H 0.5689 -1.55467 -1.75294 
H 4.50817 -1.25927 -3.43466 
H 2.33673 -2.51394 -3.20596 
Pd 0.21844 1.11556 0.14954 
N 1.65587 0.11467 -1.21898 
N 1.87383 2.37977 0.22373 
C -1.91909 -0.33386 -1.54919 
C -1.81183 -1.13439 -2.69252 
C -2.589 0.89195 -1.63734 
C -2.3419 -0.65377 -3.88079 
H -1.33992 -2.11527 -2.65082 
C -3.11294 1.40034 -2.81435 
C -2.97295 0.59911 -3.94132 
H -2.27492 -1.25874 -4.78264 
H -3.62106 2.36115 -2.84117 
H -3.37811 0.94477 -4.8904 
C -2.00062 0.67796 0.46876 
H -0.48913 2.0576 1.15554 
O -2.66879 1.49033 -0.41994 
C -2.44355 0.89354 1.87729 
O -3.15767 1.80767 2.21518 
O -1.977 -0.0577 2.67653 
C -2.36875 0.01694 4.06564 
H -3.46416 -0.01749 4.11584 
C -1.51372 -0.48689 -0.16166 
C -1.15411 -1.81462 0.45839 
H -2.022 -2.12624 1.05989 
H -1.07886 -2.54392 -0.36101 
C 0.0993 -1.90322 1.31897 
H 0.17366 -2.9093 1.75192 
H 1.00935 -1.72605 0.73137 
H 0.07689 -1.1836 2.14467 
H -2.03977 0.98298 4.46855 
C -1.72691 -1.14781 4.76562 
H -2.04287 -1.16903 5.81514 
H -2.02387 -2.09567 4.29791 
H -0.63269 -1.07331 4.73924
30
24
C -2.20058 -0.48837 -1.60022 
C -1.79749 -1.14132 -2.77281 
C -2.78652 0.782 -1.68815 
C -2.00109 -0.4958 -3.9818 
H -1.33632 -2.12772 -2.73245 
C -3.00023 1.44503 -2.88927 
C -2.59478 0.77873 -4.03778 
H -1.6972 -0.97936 -4.9086 
H -3.45909 2.43053 -2.92013 
H -2.7395 1.25486 -5.0061 
C -2.71193 0.26864 0.42878 
O -3.10167 1.24697 -0.45615 
C -2.91991 0.50201 1.85594 
O -2.56208 -0.28002 2.71697 
O -3.53861 1.65892 2.09856 
C -3.77322 1.9656 3.48508 
H -2.81033 1.97224 4.0124 
C -2.16664 -0.81492 -0.20101 
C -1.59228 -2.05444 0.39697 
H -2.11857 -2.29526 1.32781 
H -1.75313 -2.89019 -0.29976 
C -0.10006 -1.89735 0.67776 
H 0.32236 -2.82482 1.08423 
H 0.45249 -1.6446 -0.23776 
H 0.07232 -1.09541 1.40782 
H -4.38735 1.16795 3.92319 
C -4.4586 3.3029 3.53716 
H -4.65866 3.57826 4.57951 
H -3.83108 4.08342 3.08955 
H -5.41413 3.2758 2.99908
30
25
C -2.13891 -0.38035 -1.44003 
C -1.47036 -0.71521 -2.61298 
C -2.98582 0.72905 -1.42103 
C -1.66573 0.07391 -3.7458 
H -0.80498 -1.57785 -2.64368 
C -3.20036 1.52428 -2.53394 
C -2.52106 1.17716 -3.70283 
H -1.14666 -0.17087 -4.67075 
H -3.86901 2.38126 -2.48922 
H -2.66236 1.78228 -4.59711 
C -3.03629 -0.02319 0.7107 
O -3.58251 0.92133 -0.21353 
C -2.15961 0.67291 1.74096 
O -2.05923 0.28818 2.88465 
O -1.48706 1.68905 1.21564 
C -0.56666 2.36475 2.0976 
H 0.15398 1.62942 2.47808 
C -2.19022 -0.98663 -0.11269 
C -1.63576 -2.13046 0.30883 
H -3.86142 -0.50987 1.24598 
H -1.04164 -2.69266 -0.41629 
C -1.75367 -2.71418 1.67311 
H -1.9931 -3.78525 1.61881 
H -0.8035 -2.63521 2.22368 
H -2.51773 -2.21366 2.27957 
H -1.12977 2.75758 2.95383 
C 0.09638 3.45432 1.30245 
H 0.80809 3.99614 1.93668 
H 0.64431 3.03865 0.44793 
H -0.64299 4.17117 0.92485
30
26
C -2.18193 -0.40149 -1.41233 
C -1.48109 -0.70454 -2.56701 
C -3.02109 0.70611 -1.37583 
C -1.64317 0.11816 -3.68628 
H -0.8159 -1.56804 -2.59729 
C -3.20619 1.53362 -2.47046 
C -2.49888 1.21735 -3.63323 
H -1.09827 -0.10046 -4.60293 
H -3.86784 2.39562 -2.41657 
H -2.61616 1.85026 -4.51178 
C -3.01774 -0.02739 0.75988 
O -3.63222 0.8692 -0.16999 
C -2.08259 0.71253 1.69728 
O -1.90035 0.36365 2.84206 
O -1.45742 1.72095 1.09872 
C -0.47844 2.41908 1.89569 
H 0.27172 1.69316 2.23748 
H -3.80289 -0.47591 1.37653 
H -0.97821 2.82726 2.78339 
C 0.11967 3.49366 1.03171 
H 0.87369 4.05085 1.60037 
H 0.60484 3.06212 0.14757 
H -0.64884 4.20016 0.69497 
C -2.25492 -1.10337 -0.07779 
H -2.89351 -1.99732 -0.15731 
C -0.92086 -1.52099 0.45998 
H -0.17429 -0.72771 0.57152 
C -0.59951 -2.77956 0.74647 
H -1.32007 -3.59089 0.63163 
H 0.39139 -3.05037 1.1073
52
A
C 0.03123 -1.92951 0.90269 
C -2.00575 -0.96339 0.3428 
C -1.61795 0.24303 0.9201 
C -0.36095 0.34287 1.50371 
C 0.48185 -0.76025 1.50025 
H 0.65167 -2.82353 0.86831 
H -2.28082 1.10362 0.91522 
H -0.04628 1.27984 1.95765 
H 1.47171 -0.7241 1.94674 
C -3.32565 -1.16813 -0.29136 
C -4.31506 -0.18883 -0.30547 
C -4.72969 -2.63591 -1.43106 
C -5.53821 -0.45661 -0.90526 
H -4.1406 0.77952 0.15472 
C -5.75447 -1.70254 -1.47718 
H -4.8579 -3.62783 -1.85885 
H -6.31564 0.30393 -0.91861 
H -6.69753 -1.9586 -1.95202 
Pd -1.95382 -3.74907 -0.72971 
N -3.54684 -2.37813 -0.86016 
N -1.17629 -2.02849 0.3404 
C -1.51577 -4.5452 -3.91025 
C -1.04037 -3.24294 -3.84804 
C -0.81293 -5.50444 -4.63277 
C 0.14 -2.92308 -4.5243 
H -1.58367 -2.48107 -3.28539 
C 0.36519 -5.21742 -5.30425 
C 0.83198 -3.90403 -5.2357 
H 0.51901 -1.90308 -4.49973 
H 0.89321 -5.98756 -5.86235 
H 1.75044 -3.64131 -5.75835 
C -2.70518 -6.55495 -4.0572 
H -3.41515 -6.45234 -4.89159 
O -1.3959 -6.73482 -4.59187 
C -3.08622 -7.75458 -3.22505 
O -2.31632 -8.56643 -2.77181 
O -4.40578 -7.73876 -3.02478 
C -4.94361 -8.76869 -2.16521 
H -4.24864 -8.92562 -1.33135 
C -2.68589 -5.21965 -3.24041 
C -2.51179 -5.41757 -1.74671 
H -3.63449 -4.69359 -3.41268 
H -3.4031 -5.84121 -1.26577 
C -1.21976 -5.88835 -1.2056 
H -1.30593 -6.66626 -0.4413 
H -0.45649 -6.13636 -1.9526 
H -0.65329 -5.03438 -0.61247 
H -5.87251 -8.33977 -1.77635 
C -5.19256 -10.03763 -2.93791 
H -5.66396 -10.7832 -2.28586 
H -5.86306 -9.85153 -3.78594 
H -4.25432 -10.45941 -3.31719
52
B
C -0.77558 -0.32839 -0.95777 
C -2.68212 -0.85839 0.28091 
C -2.82129 0.47353 0.65922 
C -1.90311 1.41458 0.21155 
C -0.85902 1.01066 -0.6083 
H 0.01906 -0.69738 -1.60006 
H -3.64465 0.78596 1.29435 
H -2.00857 2.45687 0.50364 
H -0.11869 1.71329 -0.98016 
C -3.61529 -1.91769 0.72399 
C -4.63113 -1.68844 1.64855 
C -4.22887 -4.15139 0.55451 
C -5.46342 -2.73721 2.01986 
H -4.7743 -0.70656 2.09045 
C -5.2652 -3.99343 1.46442 
H -4.02838 -5.12086 0.09744 
H -6.25835 -2.56915 2.74285 
H -5.89105 -4.84107 1.72943 
Pd -1.6525 -3.25829 -1.0944 
N -3.42819 -3.14656 0.19265 
N -1.66198 -1.23779 -0.52848 
C -0.3428 -5.17524 -4.02973 
C 0.65338 -4.2132 -4.10709 
C -0.02313 -6.51604 -4.23609 
C 1.96495 -4.62061 -4.36565 
H 0.41727 -3.1563 -3.98301 
C 1.26915 -6.9489 -4.48019 
C 2.26459 -5.97207 -4.53538 
H 2.75631 -3.87733 -4.44202 
H 1.4868 -8.00315 -4.63623 
H 3.29174 -6.27356 -4.73464 
C -2.24542 -6.47849 -4.30527 
H -2.46704 -6.33152 -5.37411 
O -1.11396 -7.33297 -4.17932 
C -3.43924 -7.11 -3.63154 
O -3.3984 -8.04101 -2.86513 
O -4.53776 -6.43701 -3.98112 
C -5.77731 -6.85444 -3.36521 
H -5.58084 -7.09323 -2.31245 
C -1.81293 -5.10457 -3.70191 
C -2.14133 -5.0904 -2.22409 
H -2.352 -4.29474 -4.20909 
H -3.21723 -5.11399 -2.01845 
C -1.27607 -5.41667 -1.20125 
H -1.65763 -5.7277 -0.22733 
H -0.22179 -5.61543 -1.39674 
H -0.34789 -3.15806 -1.91879 
H -6.41586 -5.96674 -3.41394 
C -6.38015 -8.02005 -4.10455 
H -7.35218 -8.27553 -3.66517 
H -6.53673 -7.77097 -5.16127 
H -5.7342 -8.90373 -4.04324
5
[BF4]-
B 0.59816 -0.74896 -0.00001 
F 1.06412 -0.09034 1.14135 
F 1.06377 -2.06662 0. 
F -0.79948 -0.7494 0.00001 
F 1.06414 -0.09033 -1.14135
12
PhI
C -1.66813 -1.1409 0.00005 
C -0.27467 -1.15011 0.00056 
C 0.40344 0.06394 0.00003 
C -0.27457 1.27807 -0.00099 
C -1.66801 1.26898 -0.0015 
C -2.36499 0.06406 -0.00098 
H -2.20776 -2.08673 0.00047 
H 0.27078 -2.09171 0.00136 
H 0.271 2.2196 -0.00139 
H -2.2076 2.21483 -0.0023 
H -3.45359 0.06414 -0.00139 
I 2.54581 0.06388 0.00075
20
[PhI(CH=CHMe)]+
C 0.03658 -3.79584 3.32202 
C 1.32351 -3.9525 3.03164 
H -0.42628 -3.00935 3.91423 
H 1.65267 -4.79179 2.41573 
C 2.36524 -3.01079 3.52151 
H 3.11223 -3.55246 4.11718 
H 2.89875 -2.56535 2.67108 
H 1.93883 -2.20747 4.13236 
C -1.5221 -6.37092 4.36504 
C -0.44059 -7.18033 4.68098 
C -0.52259 -7.93865 5.84603 
C -1.6618 -7.87708 6.64486 
C -2.73002 -7.05699 6.29333 
C -2.6709 -6.282 5.13653 
H 0.44214 -7.221 4.04563 
H 0.31004 -8.58183 6.12385 
H -1.71677 -8.47546 7.55204 
H -3.61758 -7.0103 6.92121 
H -3.49543 -5.63139 4.85503 
I -1.39891 -5.18505 2.57881
44
TS-1/3
C -3.7154 -3.34768 0.33224 
C -2.67202 -1.32548 0.75978 
C -3.89195 -0.74418 1.10108 
C -5.05153 -1.50493 1.03917 
C -4.96491 -2.83556 0.65427 
H -3.59728 -4.38911 0.03956 
H -3.94071 0.2886 1.43515 
H -6.00924 -1.06229 1.30426 
H -5.84194 -3.47557 0.6076 
C -1.39305 -0.5913 0.86383 
C -1.33099 0.78572 1.06964 
C 0.91887 -0.73888 0.92659 
C -0.09403 1.39824 1.2158 
H -2.23833 1.38222 1.10324 
C 1.05593 0.62236 1.15737 
H 1.79567 -1.38208 0.8646 
H -0.03298 2.47253 1.3756 
H 2.04503 1.05618 1.27715 
Pd -0.55908 -3.35288 0.00218 
N -0.26809 -1.33443 0.77438 
N -2.59782 -2.61644 0.36594 
C -0.75315 -5.15639 -0.87272 
C -1.85975 -5.70814 -1.52113 
C 0.4294 -5.92159 -0.87466 
C -1.81967 -6.98991 -2.08153 
H -2.78367 -5.13243 -1.60645 
C 0.49487 -7.20019 -1.42203 
C -0.6463 -7.73567 -2.01773 
H -2.70444 -7.39936 -2.56855 
H 1.4329 -7.75389 -1.39263 
H -0.60731 -8.73518 -2.45005 
C 1.37504 -3.95507 -0.13381 
H 1.8907 -3.71196 0.80966 
O 1.53495 -5.37706 -0.31325 
C 2.12324 -3.27906 -1.27014 
O 1.64265 -2.58107 -2.13966 
O 3.43346 -3.55404 -1.20376 
C 4.25422 -3.02359 -2.25825 
H 3.87935 -3.39726 -3.22038 
H 4.15743 -1.92958 -2.26645 
C 5.66784 -3.46413 -1.9931 
H 6.33344 -3.08046 -2.7757 
H 6.02222 -3.0867 -1.02566 
H 5.74218 -4.55864 -1.98495
64
TS-4/7
C -3.58921 -2.97934 0.45826 
C -2.3901 -0.99509 0.41994 
C -3.56613 -0.26298 0.5857 
C -4.78018 -0.9288 0.67593 
C -4.79739 -2.31575 0.61297 
H -3.55012 -4.06761 0.42454 
H -3.54041 0.82008 0.65902 
H -5.70198 -0.36592 0.80463 
H -5.72256 -2.88072 0.68702 
C -1.0625 -0.34675 0.33786 
C -0.91416 1.03302 0.2094 
C 1.24282 -0.62383 0.35837 
C 0.36088 1.58241 0.16893 
H -1.78141 1.68217 0.12993 
C 1.46275 0.74244 0.25022 
H 2.07338 -1.32555 0.38594 
H 0.487 2.65822 0.06925 
H 2.47859 1.127 0.221 
Pd -0.44619 -3.35291 0.19401 
N 0.01655 -1.15963 0.40355 
N -2.4181 -2.34404 0.35352 
C -0.87038 -5.19749 -0.52328 
C -2.04302 -5.63075 -1.13 
C 0.18175 -6.1131 -0.37343 
C -2.18868 -6.97263 -1.50532 
H -2.86235 -4.93634 -1.3206 
C 0.05639 -7.44631 -0.73854 
C -1.14968 -7.87351 -1.29468 
H -3.11889 -7.30628 -1.96341 
H 0.89811 -8.12588 -0.61216 
H -1.26467 -8.91639 -1.58653 
C 1.42458 -4.23345 -0.00364 
H 2.06298 -3.83966 0.79817 
O 1.34348 -5.63861 0.15205 
C 1.97169 -3.79988 -1.32703 
O 2.43752 -2.69012 -1.5167 
O 1.88128 -4.73682 -2.26878 
C 2.33382 -4.37356 -3.58588 
H 1.76057 -3.50112 -3.92604 
C -0.57441 -4.43205 2.26453 
C -1.76802 -4.73862 2.74967 
H 0.33257 -5.03656 2.22663 
H -2.55405 -3.99002 2.86376 
C -2.10819 -6.16784 3.04814 
H -2.45613 -6.27499 4.08577 
H -2.91927 -6.50977 2.3878 
H -1.24686 -6.83017 2.89767 
H 3.39005 -4.08021 -3.52799 
C 0.19557 -3.28221 5.22955 
C -0.99325 -3.26417 5.95142 
C -1.05262 -3.97836 7.1458 
C 0.05665 -4.69081 7.59365 
C 1.23551 -4.6949 6.85285 
C 1.31547 -3.9877 5.65561 
H -1.85684 -2.70488 5.59588 
H -1.97352 -3.97443 7.72611 
H 0.00212 -5.2472 8.52742 
H 2.10203 -5.25288 7.20297 
H 2.23216 -3.99024 5.06883 
I 0.2746 -2.27239 3.35719 
C 2.12354 -5.57125 -4.47046 
H 2.44736 -5.34337 -5.49297 
H 2.70131 -6.43117 -4.10955 
H 1.06379 -5.8549 -4.49856
64
TS-5/9
C -3.1678 2.76505 -1.61107 
C -1.45711 3.41998 -0.18916 
C -1.70148 4.76069 -0.48497 
C -2.70899 5.09092 -1.38135 
C -3.4605 4.07672 -1.95835 
H -3.74526 1.937 -2.02006 
H -1.12611 5.54932 -0.00888 
H -2.90839 6.13432 -1.61553 
H -4.26611 4.28809 -2.65631 
C -0.40368 3.00277 0.7643 
C 0.54935 3.8936 1.25802 
C 0.54813 1.26621 1.98158 
C 1.51524 3.43873 2.14524 
H 0.55342 4.9337 0.94527 
C 1.51727 2.10166 2.51926 
H 0.52124 0.20072 2.21327 
H 2.26282 4.12669 2.53411 
H 2.25637 1.70246 3.20872 
Pd -1.80147 0.36312 0.05763 
N -0.3871 1.70291 1.13023 
N -2.19017 2.43971 -0.76176 
C -3.26827 -0.73703 -0.75643 
C -3.7657 -0.6714 -2.05513 
C -3.82447 -1.67279 0.13054 
C -4.82515 -1.49735 -2.45112 
H -3.32541 0.0187 -2.7797 
C -4.86465 -2.51153 -0.25111 
C -5.36738 -2.4084 -1.54842 
H -5.2202 -1.42486 -3.46329 
H -5.26465 -3.23448 0.45826 
H -6.18653 -3.05659 -1.85606 
C -2.01215 -1.18493 1.44334 
H -1.89485 -0.64456 2.39314 
O -3.31711 -1.72266 1.3868 
C -0.94197 -2.2113 1.32415 
O 0.23707 -1.96692 1.53854 
O -1.38726 -3.40531 0.94619 
C -0.38878 -4.4234 0.75241 
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C -0.00238 -0.29657 -1.10421 
C 0.32831 0.64415 -1.97807 
H 0.57575 -0.85848 -0.36534 
H -0.35329 0.94333 -2.77771 
C 1.61914 1.39436 -1.82951 
H 2.22456 1.29565 -2.74222 
H 1.42398 2.46639 -1.68062 
H 2.20858 1.0274 -0.98023 
H 0.12499 -4.59936 1.70629 
C 1.00683 -2.9243 -3.00204 
C 1.7348 -2.03644 -3.78839 
C 3.03594 -2.377 -4.15038 
C 3.58561 -3.58782 -3.73763 
C 2.8369 -4.46798 -2.96152 
C 1.53656 -4.14091 -2.58336 
H 1.2969 -1.09604 -4.11948 
H 3.61737 -1.69181 -4.76482 
H 4.6018 -3.84926 -4.0267 
H 3.26288 -5.4177 -2.6429 
H 0.94837 -4.83015 -1.979 
I -0.97231 -2.3877 -2.41261 
C -1.09342 -5.65262 0.25005 
H -0.36674 -6.45653 0.08009 
H -1.83181 -6.00778 0.9794 
H -1.61474 -5.45039 -0.69531
64
TS-6/10
C -3.19446 2.76988 -1.50035 
C -1.43985 3.37033 -0.1103 
C -1.62898 4.71597 -0.4236 
C -2.63287 5.07688 -1.31229 
C -3.43705 4.08819 -1.86154 
H -3.81106 1.96143 -1.89085 
H -1.01439 5.4855 0.0343 
H -2.78946 6.12436 -1.5604 
H -4.24399 4.32412 -2.54998 
C -0.40327 2.92484 0.84816 
C 0.58778 3.78547 1.32113 
C 0.458 1.18922 2.12472 
C 1.53086 3.31424 2.22398 
H 0.63837 4.81525 0.97928 
C 1.46465 1.99202 2.64203 
H 0.37533 0.14055 2.4053 
H 2.30976 3.97768 2.59346 
H 2.17791 1.57845 3.35062 
Pd -1.8624 0.31078 0.12175 
N -0.44778 1.63511 1.247 
N -2.21841 2.41422 -0.66173 
C -3.3244 -0.74412 -0.75606 
C -3.79457 -0.62121 -2.06078 
C -3.90332 -1.70877 0.08281 
C -4.85556 -1.41901 -2.50762 
H -3.33476 0.09231 -2.74948 
C -4.949 -2.51568 -0.34925 
C -5.42626 -2.35592 -1.65005 
H -5.2314 -1.30241 -3.52298 
H -5.36965 -3.2618 0.32306 
H -6.24757 -2.98094 -1.99724 
C -2.11004 -1.29276 1.44323 
H -2.00141 -0.80058 2.42013 
O -3.41792 -1.8124 1.34363 
C -1.10195 -2.37807 1.2764 
O -1.30891 -3.48153 0.82437 
O 0.10893 -1.96019 1.69282 
C 1.20402 -2.87998 1.53142 
H 1.0122 -3.76869 2.14624 
C -0.08842 -0.3251 -1.0597 
C 0.27039 0.64987 -1.88688 
H 0.50959 -0.91344 -0.35977 
H -0.40746 1.01065 -2.66404 
C 1.58651 1.34864 -1.72006 
H 2.17937 1.27876 -2.64358 
H 1.43009 2.41787 -1.51459 
H 2.17302 0.92029 -0.89741 
H 1.24198 -3.20004 0.47993 
C 0.97364 -2.93797 -2.78053 
C 1.79356 -2.15796 -3.59045 
C 3.12598 -2.53295 -3.74761 
C 3.61648 -3.6684 -3.10772 
C 2.77854 -4.43883 -2.30593 
C 1.44416 -4.07692 -2.13342 
H 1.40202 -1.27636 -4.09562 
H 3.77974 -1.93416 -4.37944 
H 4.6581 -3.95626 -3.2374 
H 3.16004 -5.32846 -1.80792 
H 0.78343 -4.67202 -1.50442 
I -1.04573 -2.34262 -2.47188 
C 2.45676 -2.15827 1.94529 
H 3.32075 -2.82679 1.85203 
H 2.63603 -1.27992 1.30932 
H 2.39354 -1.82428 2.98911
52
TS-8/12
C 1.3051 -1.84547 2.08088 
C 2.78158 -0.38039 1.05593 
C 3.8225 -0.83878 1.86037 
C 3.57763 -1.83693 2.79381 
C 2.29175 -2.34347 2.91946 
H 0.28119 -2.20274 2.1579 
H 4.81534 -0.40696 1.77864 
H 4.38304 -2.19898 3.42879 
H 2.0456 -3.10645 3.65271 
C 2.95461 0.73816 0.10592 
C 4.20667 1.25823 -0.21365 
C 1.91594 2.32867 -1.22612 
C 4.29405 2.35 -1.06682 
H 5.11178 0.81574 0.19238 
C 3.12859 2.90603 -1.57486 
H 0.97967 2.739 -1.59668 
H 5.26655 2.76206 -1.32616 
H 3.14716 3.76886 -2.2348 
Pd 0.02688 0.00194 -0.1976 
N 1.82626 1.26858 -0.41649 
N 1.54133 -0.9071 1.15889 
C -1.57203 -1.2416 -0.25405 
C -1.72137 -2.48583 0.36155 
C -2.692 -0.65566 -0.86611 
C -2.9695 -3.0955 0.40452 
H -0.85608 -3.00669 0.769 
C -3.9474 -1.25317 -0.82755 
C -4.07665 -2.47652 -0.18465 
H -3.07905 -4.06753 0.88172 
H -4.7948 -0.75726 -1.29666 
H -5.05037 -2.96138 -0.14846 
C -1.38376 1.19732 -1.11388 
H -0.93401 1.72386 -1.96283 
O -2.4999 0.49508 -1.55519 
C -1.64924 2.14364 0.03059 
O -0.85006 3.00252 0.35137 
O -2.80931 1.92264 0.63222 
C -3.12901 2.784 1.7486 
H -2.36235 2.64652 2.52193 
C -0.01134 -1.21776 -1.86048 
C 0.87233 -2.20658 -1.92804 
H -0.60043 -0.8322 -2.69447 
H 1.36584 -2.57324 -1.02435 
C 1.23259 -2.87693 -3.21658 
H 2.30884 -2.78494 -3.41612 
H 1.00607 -3.95121 -3.16655 
H 0.68553 -2.44761 -4.06446 
H -3.08314 3.82506 1.40589 
C -4.50039 2.40058 2.228 
H -4.78466 3.03309 3.07727 
H -5.24546 2.53581 1.43453 
H -4.52574 1.35387 2.5553
52
TS-8/14
C -3.78771 -3.32296 -0.24037 
C -2.53221 -1.37113 -0.29733 
C -3.67595 -0.62167 -0.55943 
C -4.90258 -1.2609 -0.67412 
C -4.96634 -2.63387 -0.4818 
H -3.80016 -4.39455 -0.06251 
H -3.61673 0.46061 -0.63544 
H -5.80217 -0.6844 -0.87696 
H -5.90851 -3.17373 -0.51013 
C -1.23475 -0.74124 0.00284 
C -0.95937 0.59258 -0.28285 
C 0.81995 -0.98754 1.04614 
C 0.24731 1.13973 0.13468 
H -1.67341 1.19954 -0.83255 
C 1.14726 0.3438 0.8287 
H 1.51592 -1.65534 1.54775 
H 0.47679 2.18099 -0.08021 
H 2.09684 0.73269 1.18553 
Pd -0.73578 -3.68162 0.32398 
N -0.33583 -1.52302 0.64346 
N -2.59276 -2.72074 -0.1949 
C -1.02572 -5.51849 -0.46897 
C -2.06802 -5.89401 -1.31232 
C 0.0438 -6.41549 -0.32239 
C -2.09188 -7.15728 -1.90616 
H -2.8786 -5.2069 -1.5411 
C 0.03247 -7.68001 -0.89934 
C -1.05217 -8.05459 -1.68257 
H -2.9283 -7.43074 -2.54704 
H 0.88813 -8.33692 -0.75184 
H -1.06942 -9.04126 -2.14176 
C 1.26989 -4.6874 0.58285 
H 2.03546 -4.5059 1.33952 
O 1.14956 -6.048 0.38849 
C 1.75512 -3.92094 -0.6567 
O 2.26021 -2.82156 -0.58411 
O 1.64975 -4.63878 -1.76315 
C 2.13135 -4.03464 -2.98468 
H 1.58721 -3.09436 -3.1414 
C -0.03097 -4.53556 2.10084 
C 0.11957 -3.72355 3.14781 
H -0.26534 -5.59604 2.2006 
H 0.43194 -2.68611 3.02118 
C -0.13223 -4.17739 4.54787 
H 0.77543 -4.06128 5.15729 
H -0.91166 -3.56416 5.02042 
H -0.44516 -5.22745 4.58695 
H 3.19541 -3.79841 -2.85989 
C 1.88595 -5.03 -4.08346 
H 2.21703 -4.6156 -5.04285 
H 2.4381 -5.95985 -3.90012 
H 0.81776 -5.27099 -4.16001
52
TS-12/13
C 1.05181 -2.37477 1.49392 
C 2.56063 -0.65421 1.10162 
C 3.43977 -1.17946 2.04566 
C 3.09562 -2.34253 2.72102 
C 1.88034 -2.95458 2.44384 
H 0.08339 -2.80877 1.2489 
H 4.37793 -0.67969 2.26894 
H 3.7709 -2.76004 3.46434 
H 1.56862 -3.8616 2.95435 
C 2.8382 0.58029 0.34705 
C 4.10331 1.15853 0.30738 
C 2.0112 2.22953 -1.07252 
C 4.31316 2.30408 -0.448 
H 4.93043 0.7061 0.84704 
C 3.25035 2.84841 -1.15271 
H 1.15059 2.64303 -1.58758 
H 5.30063 2.75795 -0.48866 
H 3.364 3.73999 -1.76299 
Pd 0.06926 -0.09168 -0.43739 
N 1.8016 1.12897 -0.33786 
N 1.38322 -1.25953 0.83576 
C -1.87859 -1.5668 -0.89856 
C -2.12699 -2.68662 -0.07489 
C -2.70578 -0.43559 -0.72033 
C -3.14835 -2.67333 0.85677 
H -1.53466 -3.59012 -0.21953 
C -3.76117 -0.43468 0.18694 
C -3.97983 -1.55229 0.97645 
H -3.32949 -3.55156 1.4733 
H -4.37492 0.45904 0.27284 
H -4.7985 -1.55573 1.69344 
C -1.22813 1.26386 -1.28753 
H -0.8424 1.63673 -2.24385 
O -2.4874 0.66945 -1.50666 
C -1.29177 2.37076 -0.27199 
O -0.62798 3.38557 -0.35739 
O -2.1427 2.11636 0.71956 
C -2.25611 3.12122 1.74688 
H -1.27257 3.2491 2.21753 
C -0.93839 -1.59955 -2.04224 
C 0.14621 -2.39791 -2.15622 
H -1.20504 -0.96672 -2.89255 
H 0.42663 -3.04953 -1.32402 
C 1.00084 -2.4645 -3.36915 
H 2.04861 -2.23664 -3.12463 
H 0.99815 -3.47842 -3.79512 
H 0.66258 -1.76383 -4.14253 
H -2.53246 4.07402 1.27795 
C -3.29632 2.64339 2.72132 
H -3.39254 3.36142 3.54434 
H -4.2756 2.54656 2.23613 
H -3.01961 1.66921 3.14452
52
TS-13/15
C -2.07556 2.65339 0.57909 
C -3.31383 0.70485 0.30346 
C -4.44128 1.32978 0.83149 
C -4.36678 2.65612 1.23285 
C -3.16109 3.3328 1.11028 
H -1.11111 3.14527 0.47535 
H -5.3714 0.78128 0.94787 
H -5.24286 3.14996 1.64689 
H -3.05031 4.36757 1.42225 
C -3.31364 -0.71404 -0.10776 
C -4.48442 -1.4614 -0.21398 
C -2.04047 -2.54877 -0.72108 
C -4.40667 -2.79744 -0.58501 
H -5.45359 -1.01023 -0.02186 
C -3.1629 -3.35715 -0.83938 
H -1.04593 -2.95426 -0.89425 
H -5.31335 -3.39185 -0.67356 
H -3.05277 -4.39919 -1.12683 
Pd -0.48049 0.24762 -0.50561 
N -2.10775 -1.2626 -0.36895 
N -2.14779 1.37863 0.17521 
C 3.05003 0.61118 -0.8426 
C 3.88144 1.68252 -0.55641 
C 3.54697 -0.68042 -0.76564 
C 5.20843 1.4274 -0.19404 
H 3.51231 2.70498 -0.63291 
C 4.85186 -0.96585 -0.42402 
C 5.68482 0.1214 -0.13662 
H 5.87215 2.25789 0.03785 
H 5.20374 -1.99339 -0.36675 
H 6.71925 -0.0641 0.14712 
C 1.29499 -1.24188 -0.73359 
H 0.64318 -1.82817 -1.38797 
O 2.61053 -1.63117 -1.06999 
C 1.08914 -1.58559 0.73353 
O 0.44325 -2.5403 1.10897 
O 1.77533 -0.7702 1.52679 
C 1.7949 -1.08461 2.93706 
H 0.76986 -1.01385 3.32267 
C 1.65714 0.6584 -1.35624 
C 0.80079 1.76169 -0.99232 
H 1.59257 0.38136 -2.41773 
H 1.09466 2.303 -0.08316 
C 0.21822 2.60503 -2.09061 
H -0.62496 3.21648 -1.74627 
H 0.98569 3.29903 -2.4703 
H -0.1168 1.98978 -2.93662 
H 2.13465 -2.12091 3.0556 
C 2.72508 -0.09841 3.58582 
H 2.80161 -0.30622 4.65943 
H 3.72875 -0.16632 3.14685 
H 2.3602 0.92865 3.45876
52
TS-15/16
C -3.32426 -2.26623 1.52869 
C -2.95382 -1.30755 -0.55655 
C -3.83671 -0.27345 -0.25351 
C -4.46647 -0.24695 0.98317 
C -4.20933 -1.26235 1.89379 
H -3.10061 -3.08711 2.20761 
H -4.04591 0.50342 -0.98376 
H -5.15776 0.55676 1.22594 
H -4.68422 -1.28879 2.87069 
C -2.27095 -1.40592 -1.86485 
C -2.27807 -0.37944 -2.80714 
C -0.99365 -2.74199 -3.27207 
C -1.62135 -0.56709 -4.01708 
H -2.77493 0.56468 -2.60169 
C -0.97057 -1.76944 -4.2628 
H -0.49237 -3.70246 -3.40104 
H -1.61707 0.22693 -4.76073 
H -0.44731 -1.954 -5.19717 
Pd -1.45428 -3.87571 -0.37388 
N -1.62445 -2.56345 -2.10997 
N -2.70585 -2.29054 0.34339 
C -1.22504 -6.27053 -0.8118 
C -2.54844 -6.18632 -1.25505 
C -0.20065 -6.55206 -1.72152 
C -2.80238 -6.33697 -2.62532 
H -3.36609 -6.04841 -0.54814 
C -0.4322 -6.71449 -3.07354 
C -1.75844 -6.59403 -3.50945 
H -3.82328 -6.26801 -2.99477 
H 0.38001 -6.93948 -3.76105 
H -1.97472 -6.71692 -4.56951 
C 0.88486 -6.19189 0.239 
H 1.4792 -6.84655 0.88192 
O 1.00787 -6.6818 -1.11663 
C 1.52225 -4.81158 0.18222 
O 1.05761 -3.88673 -0.46458 
O 2.6544 -4.75597 0.85348 
C 3.36289 -3.4899 0.84023 
H 3.5623 -3.22087 -0.20404 
C -0.62736 -6.22463 0.58838 
C -1.24905 -5.03049 1.29568 
H -0.82705 -7.16083 1.1376 
H -2.27953 -5.28998 1.58549 
C -0.51286 -4.40817 2.45216 
H -1.05722 -3.54793 2.86292 
H -0.40759 -5.14254 3.26869 
H 0.49824 -4.05806 2.20665 
H 2.70068 -2.72738 1.27124 
C 4.62199 -3.67608 1.63724 
H 5.18864 -2.73782 1.65154 
H 4.39616 -3.95678 2.67304 
H 5.25606 -4.45324 1.19383
52
TS-16/17
C -0.96938 -1.09512 0.85873 
C -3.05707 -1.02018 -0.17394 
C -3.33506 0.18971 0.45753 
C -2.39385 0.76132 1.30269 
C -1.18668 0.10993 1.50893 
H -0.0377 -1.63846 0.99828 
H -4.28787 0.68699 0.30178 
H -2.60868 1.70583 1.79716 
H -0.41973 0.51546 2.1629 
C -4.02407 -1.68229 -1.07832 
C -5.22029 -1.08792 -1.47394 
C -4.51819 -3.5838 -2.3163 
C -6.08057 -1.78627 -2.31209 
H -5.48417 -0.08648 -1.14674 
C -5.73219 -3.06026 -2.73988 
H -4.19012 -4.57521 -2.62777 
H -7.01677 -1.33162 -2.62808 
H -6.37889 -3.63991 -3.39283 
Pd -1.66079 -3.50535 -0.9366 
N -3.68851 -2.91463 -1.51261 
N -1.87199 -1.64606 0.03956 
C 0.33511 -5.75159 -2.13477 
C -0.48686 -5.50162 -3.22278 
C 1.60456 -6.28416 -2.33348 
C -0.02772 -5.81109 -4.50535 
H -1.48418 -5.07046 -3.07734 
C 2.08836 -6.59852 -3.59262 
C 1.24589 -6.3526 -4.6787 
H -0.66443 -5.63274 -5.36953 
H 3.08353 -7.01841 -3.72129 
H 1.59324 -6.59394 -5.68195 
C 1.38137 -6.26415 -0.10506 
H 1.00439 -7.25244 0.19828 
O 2.30526 -6.43363 -1.17445 
C 2.06455 -5.60816 1.06989 
O 3.11699 -5.01847 1.03225 
O 1.29773 -5.74353 2.15242 
C 1.75303 -5.05673 3.33836 
H 2.72967 -5.46703 3.62374 
C 0.18218 -5.42625 -0.67264 
C 0.23363 -3.93187 -0.37226 
H -0.74477 -5.84111 -0.23483 
H 0.27411 -3.75221 0.71445 
C 1.23375 -3.1076 -1.13567 
H 1.15701 -2.04205 -0.88194 
H 2.26227 -3.42346 -0.88764 
H 1.11502 -3.20983 -2.22251 
H 1.89293 -3.99568 3.08996 
C 0.71411 -5.25977 4.40477 
H 1.02574 -4.7533 5.3259 
H -0.25369 -4.84491 4.09582 
H 0.58114 -6.32542 4.62748
52
TS-17/18
C -1.43966 -1.61531 1.45922 
C -3.33253 -1.51168 0.11596 
C -4.00976 -0.78719 1.0937 
C -3.36334 -0.47607 2.28314 
C -2.05166 -0.88883 2.47099 
H -0.41225 -1.95903 1.5666 
H -5.0384 -0.47369 0.94081 
H -3.8849 0.08573 3.05465 
H -1.50524 -0.66097 3.38203 
C -3.94623 -1.88023 -1.17716 
C -5.19236 -1.41144 -1.5828 
C -3.71964 -3.07983 -3.16063 
C -5.70237 -1.80258 -2.81395 
H -5.7629 -0.73623 -0.95178 
C -4.95727 -2.65296 -3.6189 
H -3.09482 -3.74322 -3.75288 
H -6.67476 -1.44002 -3.13918 
H -5.31792 -2.98396 -4.58877 
Pd -1.33372 -3.27601 -1.21363 
N -3.22587 -2.70401 -1.97362 
N -2.06064 -1.92643 0.31686 
C 1.26351 -5.11548 -2.39374 
C 1.83884 -4.41104 -3.44346 
C 1.57289 -6.46283 -2.20512 
C 2.73283 -5.07591 -4.28189 
H 1.58232 -3.36789 -3.62388 
C 2.46713 -7.1385 -3.01797 
C 3.04662 -6.41822 -4.06186 
H 3.18649 -4.54424 -5.11571 
H 2.69344 -8.18828 -2.8454 
H 3.7485 -6.9207 -4.72521 
C -0.09305 -6.11188 -0.74708 
H -1.03672 -6.40022 -1.23309 
O 0.92208 -7.02711 -1.14786 
C -0.26708 -6.13532 0.75474 
O 0.57876 -6.45187 1.55317 
O -1.482 -5.67543 1.05305 
C -1.75434 -5.40791 2.44549 
H -1.65112 -6.34319 3.00912 
C 0.37908 -4.73693 -1.26176 
C 0.58907 -3.63949 -0.39766 
H -0.94788 -4.27835 -2.3657 
H 0.39801 -3.80996 0.6668 
C 1.53048 -2.51576 -0.70212 
H 1.31938 -1.65073 -0.06101 
H 2.56747 -2.83086 -0.50387 
H 1.47555 -2.18419 -1.7444 
H -0.99491 -4.70403 2.81544 
C -3.14323 -4.83868 2.52398 
H -3.38084 -4.5766 3.56181 
H -3.22949 -3.93103 1.90954 
H -3.88663 -5.56495 2.17323
52
TS-19/20
C -1.9477 -0.55285 0.66813 
C -3.24602 -0.61303 -1.2445 
C -3.56589 0.73413 -1.09302 
C -3.0428 1.44682 -0.02274 
C -2.21964 0.7919 0.88014 
H -1.31352 -1.09744 1.35972 
H -4.23343 1.22914 -1.79179 
H -3.28774 2.49885 0.10442 
H -1.79359 1.30028 1.7407 
C -3.80399 -1.42724 -2.34271 
C -4.53144 -0.87605 -3.39508 
C -4.09974 -3.56149 -3.2266 
C -5.05734 -1.70589 -4.37525 
H -4.68169 0.19723 -3.46199 
C -4.84664 -3.07468 -4.28773 
H -3.89729 -4.62334 -3.12368 
H -5.62564 -1.28142 -5.19963 
H -5.2425 -3.76402 -5.02829 
Pd -2.25153 -3.43561 -0.79241 
N -3.58729 -2.76089 -2.27917 
N -2.43257 -1.24593 -0.36631 
C 0.43707 -4.68326 -1.42676 
C 1.27341 -3.62135 -1.78408 
C 0.3458 -5.80246 -2.26722 
C 2.00469 -3.71753 -2.96091 
H 1.35711 -2.73684 -1.15562 
C 1.0594 -5.91085 -3.44924 
C 1.89389 -4.84747 -3.78088 
H 2.67321 -2.90869 -3.24786 
H 0.96994 -6.79374 -4.07753 
H 2.47799 -4.89983 -4.698 
C -0.82644 -6.39104 -0.47346 
H -1.84961 -6.68375 -0.222 
O -0.53896 -6.73273 -1.81983 
C 0.14923 -7.14455 0.44127 
O 1.13446 -7.72805 0.06461 
O -0.25679 -7.03672 1.70069 
C 0.59635 -7.63047 2.70632 
H 0.61595 -8.71527 2.54298 
C -0.52523 -4.9015 -0.34971 
C -0.85277 -4.1433 0.77287 
H -2.5307 -4.88322 -1.25668 
H -1.49713 -4.65321 1.49483 
C 0.06739 -3.1102 1.35313 
H -0.37853 -2.63304 2.23228 
H 0.98999 -3.60666 1.69452 
H 0.36531 -2.33015 0.64278 
H 1.6147 -7.24726 2.56538 
C 0.02678 -7.26072 4.0465 
H 0.64591 -7.68877 4.84357 
H 0.00665 -6.17083 4.175 
H -0.99415 -7.64503 4.16107
52
TS-22/23
C 1.79664 3.49719 0.81248 
C 2.93436 2.00651 -0.56839 
C 4.04793 2.84209 -0.57945 
C 4.01769 4.03317 0.13324 
C 2.87394 4.36972 0.84374 
H 0.87665 3.71675 1.34746 
H 4.9371 2.57179 -1.14171 
H 4.88363 4.69125 0.12942 
H 2.80559 5.29182 1.41406 
C 2.88955 0.72141 -1.29592 
C 3.96512 0.24516 -2.04169 
C 1.64504 -1.16085 -1.82908 
C 3.85562 -0.97416 -2.69639 
H 4.88653 0.81526 -2.1134 
C 2.67499 -1.69557 -2.58992 
H 0.70413 -1.69529 -1.71078 
H 4.68981 -1.35466 -3.28147 
H 2.54511 -2.65589 -3.08124 
Pd 0.20097 1.00105 0.01095 
N 1.74174 0.01393 -1.20044 
N 1.82486 2.346 0.12692 
C -1.9491 -0.22632 -1.55405 
C -1.8213 -0.983 -2.72258 
C -2.6697 0.97069 -1.5983 
C -2.38808 -0.49014 -3.89087 
H -1.29828 -1.93819 -2.72093 
C -3.23438 1.49003 -2.7499 
C -3.07681 0.7313 -3.90528 
H -2.30185 -1.06308 -4.81198 
H -3.78506 2.42747 -2.73918 
H -3.51154 1.08769 -4.83711 
C -2.02697 0.7509 0.49775 
H -0.74672 1.88209 0.90698 
O -2.75954 1.53458 -0.35903 
C -2.52169 0.86527 1.91098 
O -3.38025 1.64593 2.24242 
O -1.90897 0.00183 2.70614 
C -2.33317 -0.00932 4.09008 
H -3.41306 -0.20003 4.11535 
C -1.49453 -0.40109 -0.17608 
C -1.20584 -1.76748 0.41112 
H -2.0965 -2.06594 0.98602 
H -1.14918 -2.46915 -0.4338 
C 0.03024 -1.94649 1.28354 
H 0.0392 -2.9628 1.69892 
H 0.95625 -1.81485 0.70951 
H 0.04526 -1.24115 2.12138 
H -2.1518 0.98624 4.51407 
C -1.54656 -1.08417 4.78476 
H -1.86289 -1.1528 5.83219 
H -1.71432 -2.05999 4.31069 
H -0.47173 -0.86495 4.76577













