============ SYMMOL A PROGRAM FOR THE SYMMETRIZATION OF GROUPS OF ATOMS By Tullio Pilati and Alessandra Forni Version November 4th 2002 =================================================== INDWGH=1 ===> WEIGHTS AS ATOMIC MASS INDTOL=1 ===> TOLERANCE=CONSTANT CONSTANTS OF TOLERANCE= 0.500 0.500 CELL 1.00000 1.00000 1.00000 90.000 90.000 90.000 1.00000 ATOM GROUP INPUT COORDINATES AND THEIR S.U. C1 1 -0.23725 -0.74071 -4.26495 0.00000 0.00000 0.00000 C2 1 1.10591 1.16680 -4.21484 0.00000 0.00000 0.00000 C3 1 1.11661 -0.18324 -4.18841 0.00000 0.00000 0.00000 C4 1 -0.17122 1.83313 -4.12371 0.00000 0.00000 0.00000 C5 1 -1.53825 -0.10828 -4.05219 0.00000 0.00000 0.00000 C6 1 -1.44245 1.31164 -3.97358 0.00000 0.00000 0.00000 C7 1 -0.23408 -2.11351 -3.88180 0.00000 0.00000 0.00000 C8 1 2.36402 -0.66622 -3.57671 0.00000 0.00000 0.00000 C9 1 0.99785 -2.63409 -3.52410 0.00000 0.00000 0.00000 C10 1 2.15045 1.86545 -3.49974 0.00000 0.00000 0.00000 C11 1 0.12644 3.04380 -3.42692 0.00000 0.00000 0.00000 C12 1 -1.43485 -2.60126 -3.40141 0.00000 0.00000 0.00000 C13 1 2.28117 -1.99346 -3.34215 0.00000 0.00000 0.00000 C14 1 -2.72128 -0.58375 -3.32714 0.00000 0.00000 0.00000 C15 1 -2.44492 1.94219 -3.25675 0.00000 0.00000 0.00000 C16 1 -2.66614 -1.91330 -3.09602 0.00000 0.00000 0.00000 C17 1 1.50990 3.06481 -3.05628 0.00000 0.00000 0.00000 C18 1 3.19644 1.39036 -2.72797 0.00000 0.00000 0.00000 C19 1 3.37043 -0.02431 -2.72426 0.00000 0.00000 0.00000 C20 1 -0.81414 3.58322 -2.61951 0.00000 0.00000 0.00000 C21 1 -2.09557 3.15454 -2.58313 0.00000 0.00000 0.00000 C22 1 1.00141 -3.67777 -2.54648 0.00000 0.00000 0.00000 C23 1 -3.51784 1.40238 -2.45146 0.00000 0.00000 0.00000 C24 1 -1.37481 -3.64102 -2.42403 0.00000 0.00000 0.00000 C25 1 -3.63429 0.05876 -2.37257 0.00000 0.00000 0.00000 C26 1 3.01405 -2.52683 -2.21905 0.00000 0.00000 0.00000 C27 1 -0.16660 -4.05237 -1.97833 0.00000 0.00000 0.00000 C28 1 -3.30271 -2.41543 -1.89879 0.00000 0.00000 0.00000 C29 1 1.90182 3.62843 -1.89189 0.00000 0.00000 0.00000 C30 1 2.20225 -3.61198 -1.76821 0.00000 0.00000 0.00000 C31 1 3.68391 2.05036 -1.61549 0.00000 0.00000 0.00000 C32 1 -0.38011 4.31253 -1.57566 0.00000 0.00000 0.00000 C33 1 -2.48849 -3.53311 -1.52985 0.00000 0.00000 0.00000 C34 1 4.03305 -0.50023 -1.51376 0.00000 0.00000 0.00000 C35 1 -2.87573 3.29034 -1.38944 0.00000 0.00000 0.00000 C36 1 3.79535 -1.88574 -1.27573 0.00000 0.00000 0.00000 C37 1 -3.75539 2.17332 -1.25522 0.00000 0.00000 0.00000 C38 1 3.00577 3.24250 -1.21434 0.00000 0.00000 0.00000 C39 1 0.98130 4.33542 -1.21158 0.00000 0.00000 0.00000 C40 1 -4.18231 -0.35917 -1.07148 0.00000 0.00000 0.00000 C41 1 -3.96670 -1.75960 -0.87938 0.00000 0.00000 0.00000 C42 1 -0.10949 -4.54776 -0.72874 0.00000 0.00000 0.00000 C43 1 2.19134 -3.91906 -0.45180 0.00000 0.00000 0.00000 C44 1 -1.14747 4.44378 -0.40067 0.00000 0.00000 0.00000 C45 1 4.22674 1.53313 -0.38544 0.00000 0.00000 0.00000 C46 1 -2.34570 3.84504 -0.27626 0.00000 0.00000 0.00000 C47 1 4.32346 0.18883 -0.24420 0.00000 0.00000 0.00000 C48 1 -2.35188 -3.84481 -0.22165 0.00000 0.00000 0.00000 C49 1 -4.06274 1.76000 0.02831 0.00000 0.00000 0.00000 C50 1 1.07096 -4.48092 0.03697 0.00000 0.00000 0.00000 C51 1 3.88516 -2.29423 0.04321 0.00000 0.00000 0.00000 C52 1 -1.20640 -4.44366 0.15118 0.00000 0.00000 0.00000 C53 1 -4.31396 0.35959 0.17092 0.00000 0.00000 0.00000 C54 1 1.05535 4.48081 0.18841 0.00000 0.00000 0.00000 C55 1 3.08060 3.38827 0.20870 0.00000 0.00000 0.00000 C56 1 -3.93530 -2.17294 0.44006 0.00000 0.00000 0.00000 C57 1 3.05557 -3.38857 0.44169 0.00000 0.00000 0.00000 C58 1 -0.25938 4.54778 0.68964 0.00000 0.00000 0.00000 C59 1 -3.10343 -3.29004 0.75568 0.00000 0.00000 0.00000 C60 1 3.80812 2.29385 0.77223 0.00000 0.00000 0.00000 C61 1 2.04833 3.91885 0.90118 0.00000 0.00000 0.00000 C62 1 -2.75356 3.53337 0.97423 0.00000 0.00000 0.00000 C63 1 4.17619 -0.18926 1.14511 0.00000 0.00000 0.00000 C64 1 -3.62713 2.41578 1.16427 0.00000 0.00000 0.00000 C65 1 4.05187 -1.53354 1.26292 0.00000 0.00000 0.00000 C66 1 0.70508 -4.33550 1.39033 0.00000 0.00000 0.00000 C67 1 -0.70240 -4.31248 1.46092 0.00000 0.00000 0.00000 C68 1 -4.05091 -0.05837 1.55799 0.00000 0.00000 0.00000 C69 1 -3.95372 -1.40201 1.65953 0.00000 0.00000 0.00000 C70 1 2.68410 -3.24279 1.81743 0.00000 0.00000 0.00000 C71 1 -0.57721 4.05241 1.89949 0.00000 0.00000 0.00000 C72 1 3.44377 1.88538 2.04303 0.00000 0.00000 0.00000 C73 1 -1.85205 3.64118 2.08200 0.00000 0.00000 0.00000 C74 1 -2.59083 -3.15431 2.08640 0.00000 0.00000 0.00000 C75 1 1.78300 3.61178 2.19062 0.00000 0.00000 0.00000 C76 1 1.46260 -3.62860 2.24850 0.00000 0.00000 0.00000 C77 1 3.62615 0.49985 2.32559 0.00000 0.00000 0.00000 C78 1 3.26319 -2.05070 2.35184 0.00000 0.00000 0.00000 C79 1 -1.34554 -3.58311 2.39060 0.00000 0.00000 0.00000 C80 1 -3.25574 1.91360 2.46834 0.00000 0.00000 0.00000 C81 1 -3.07351 -1.94191 2.67183 0.00000 0.00000 0.00000 C82 1 -3.35824 0.58405 2.68275 0.00000 0.00000 0.00000 C83 1 0.44570 3.67770 2.69986 0.00000 0.00000 0.00000 C84 1 2.48214 2.52655 2.80161 0.00000 0.00000 0.00000 C85 1 -2.11576 2.60144 3.02507 0.00000 0.00000 0.00000 C86 1 0.83535 -3.06493 3.30486 0.00000 0.00000 0.00000 C87 1 2.55341 -1.39065 3.33742 0.00000 0.00000 0.00000 C88 1 2.72445 0.02401 3.37028 0.00000 0.00000 0.00000 C89 1 -0.59507 -3.04378 3.37725 0.00000 0.00000 0.00000 C90 1 -2.24352 -1.31145 3.58289 0.00000 0.00000 0.00000 C91 1 -2.35353 0.10847 3.63968 0.00000 0.00000 0.00000 C92 1 0.23717 2.63403 3.65500 0.00000 0.00000 0.00000 C93 1 1.53006 1.99327 3.74612 0.00000 0.00000 0.00000 C94 1 -1.04242 2.11358 3.74650 0.00000 0.00000 0.00000 C95 1 1.36882 -1.86562 3.87276 0.00000 0.00000 0.00000 C96 1 1.56177 0.66602 3.99282 0.00000 0.00000 0.00000 C97 1 -1.03206 -1.83307 3.99617 0.00000 0.00000 0.00000 C98 1 -1.12597 0.74077 4.12046 0.00000 0.00000 0.00000 C99 1 0.21379 0.18317 4.32942 0.00000 0.00000 0.00000 C100 1 0.19765 -1.16686 4.35301 0.00000 0.00000 0.00000 SYMMETRIZATION OF GROUP NR. 1 PRINCIPAL INERTIA MOMENTS and DEGENERATION DEGREE 16515.85 16513.15 15478.78 3 1 -1.95561 -3.85779 -0.29632 2 -2.97691 -2.98227 1.61041 3 -3.05600 -3.06818 0.26512 4 -1.78462 -3.48562 2.24950 5 -0.68439 -4.27107 0.29617 6 -0.64114 -4.03549 1.70122 7 -1.85263 -3.64187 -1.70137 8 -3.86266 -1.95831 -0.26495 9 -2.77418 -2.76187 -2.24263 10 -3.48397 -1.78483 2.24251 11 -1.62242 -2.63393 3.38447 12 -0.60429 -3.86897 -2.24962 13 -3.75608 -1.90962 -1.61021 14 0.67070 -4.27737 -0.26509 15 0.62143 -3.86522 2.24278 16 0.65591 -4.16288 -1.61076 17 -2.63552 -1.62131 3.38217 18 -4.03628 -0.63695 1.70143 19 -4.27205 -0.66631 0.29604 20 -0.37411 -2.36234 3.82668 21 0.72748 -3.00753 3.38240 22 -2.35644 -2.00548 -3.38210 23 1.91701 -3.75275 1.61042 24 -0.23535 -3.08424 -3.38455 25 1.97446 -3.85643 0.26467 26 -3.86651 -0.62026 -2.24920 27 -1.08599 -2.13101 -3.82658 28 1.77029 -3.49131 -2.24153 29 -2.36276 -0.37408 3.82611 30 -3.00642 -0.72894 -3.38422 31 -3.86611 0.62142 2.24767 32 -0.18744 -1.18398 4.44839 33 1.17942 -2.86080 -3.38241 34 -4.27474 0.66814 -0.29567 35 2.00365 -2.35688 3.38485 36 -4.03590 0.63752 -1.70096 37 2.76350 -2.77510 2.25027 38 -3.00653 0.72907 3.38413 39 -1.18458 -0.18788 4.44839 40 3.06883 -3.04396 -0.29217 41 2.89134 -2.88891 -1.70251 42 -0.54604 -1.06709 -4.44841 43 -2.36284 0.37450 -3.82647 44 1.06810 -0.54343 4.44840 45 -3.75789 1.90937 1.61152 46 2.13084 -1.08553 3.82676 47 -3.85418 1.96590 0.26097 48 1.69087 -1.69111 -3.82677 49 3.64100 -1.85711 1.70251 50 -1.18452 0.18853 -4.44841 51 -3.48454 1.78490 -2.24321 52 0.84689 -0.84788 -4.44840 53 3.84329 -1.97800 0.29217 54 -0.54533 1.06829 4.44840 55 -2.35650 2.00553 3.38213 56 3.49325 -1.77069 -2.25028 57 -2.63557 1.62142 -3.38212 58 0.84613 0.84906 4.44841 59 2.86068 -1.17728 -3.38485 60 -2.77432 2.76243 2.24321 61 -1.08633 2.13147 3.82647 62 3.08525 -0.23766 3.38241 63 -3.06070 3.05805 -0.26098 64 3.86748 -0.60477 2.24153 65 -2.97717 2.98393 -1.61151 66 -0.18737 1.18466 -4.44839 67 1.06811 0.54413 -4.44839 68 4.27783 -0.68612 -0.26466 69 4.16147 -0.66351 -1.61042 70 -1.62246 2.63409 -3.38413 71 1.69111 1.69136 3.82658 72 -1.85348 3.64137 1.70096 73 2.86055 1.17691 3.38454 74 3.08514 0.23750 -3.38240 75 -0.23578 3.08453 3.38422 76 -0.37436 2.36271 -3.82611 77 -1.95640 3.85905 0.29568 78 -1.78570 3.48486 -2.24766 79 2.13112 1.08580 -3.82668 80 4.16183 0.66259 1.61076 81 3.86808 0.60340 -2.24278 82 4.27528 0.68390 0.26508 83 1.17914 2.86083 3.38210 84 -0.60491 3.86894 2.24920 85 3.49288 1.77029 2.24963 86 0.72754 3.00754 -3.38218 87 -0.64150 4.03556 -1.70144 88 -0.68644 4.26886 -0.29603 89 2.00367 2.35694 -3.38448 90 3.63986 1.85680 -1.70121 91 3.85054 1.97072 -0.29617 92 1.76943 3.49186 2.24263 93 0.65546 4.16236 1.61021 94 2.89113 2.88736 1.70138 95 0.62087 3.86499 -2.24251 96 0.66883 4.27876 0.26495 97 2.76354 2.77439 -2.24950 98 3.06465 3.05202 0.29631 99 1.97366 3.85455 -0.26513 100 1.91640 3.75278 -1.61040 ORTHOGONALIZATION MATRIX -0.866123 0.061434 0.496041 0.499709 0.084471 0.862065 0.011058 0.994530 -0.103861 ATOM ORTHOGONAL COORDINATES VECTORS TO MAKE SYMMETRICAL THE GROUP C1 -1.95561 -3.85779 -0.29632 0.00175 -0.00037 0.00105 C2 -2.97691 -2.98227 1.61041 -0.00012 -0.00043 0.00026 C3 -3.05600 -3.06818 0.26512 -0.00142 0.00209 -0.00096 C4 -1.78462 -3.48562 2.24950 -0.00050 0.00019 -0.00025 C5 -0.68439 -4.27107 0.29617 -0.00267 0.00131 -0.00089 C6 -0.64114 -4.03549 1.70122 -0.00014 -0.00018 0.00028 C7 -1.85263 -3.64187 -1.70137 -0.00067 0.00000 -0.00013 C8 -3.86266 -1.95831 -0.26495 0.00184 -0.00200 0.00079 C9 -2.77418 -2.76187 -2.24263 0.00006 -0.00022 0.00010 C10 -3.48397 -1.78483 2.24251 -0.00019 0.00001 0.00002 C11 -1.62242 -2.63393 3.38447 0.00002 0.00004 -0.00003 C12 -0.60429 -3.86897 -2.24962 -0.00020 -0.00006 0.00037 C13 -3.75608 -1.90962 -1.61021 -0.00059 0.00000 -0.00045 C14 0.67070 -4.27737 -0.26509 0.00060 -0.00026 0.00093 C15 0.62143 -3.86522 2.24278 -0.00064 0.00005 -0.00025 C16 0.65591 -4.16288 -1.61076 -0.00063 -0.00003 0.00010 C17 -2.63552 -1.62131 3.38217 -0.00005 0.00000 0.00007 C18 -4.03628 -0.63695 1.70143 -0.00004 -0.00025 0.00006 C19 -4.27205 -0.66631 0.29604 -0.00106 0.00032 -0.00077 C20 -0.37411 -2.36234 3.82668 0.00003 -0.00013 -0.00016 C21 0.72748 -3.00753 3.38240 0.00005 -0.00005 -0.00016 C22 -2.35644 -2.00548 -3.38210 0.00005 -0.00008 -0.00014 C23 1.91701 -3.75275 1.61042 -0.00024 -0.00028 0.00024 C24 -0.23535 -3.08424 -3.38455 -0.00027 -0.00025 0.00010 C25 1.97446 -3.85643 0.26467 -0.00323 0.00117 -0.00051 C26 -3.86651 -0.62026 -2.24920 0.00004 -0.00043 -0.00005 C27 -1.08599 -2.13101 -3.82658 0.00000 -0.00014 0.00005 C28 1.77029 -3.49131 -2.24153 -0.00063 -0.00058 -0.00100 C29 -2.36276 -0.37408 3.82611 0.00032 -0.00020 0.00041 C30 -3.00642 -0.72894 -3.38422 0.00009 -0.00014 -0.00022 C31 -3.86611 0.62142 2.24767 -0.00036 -0.00073 0.00158 C32 -0.18744 -1.18398 4.44839 0.00068 -0.00031 0.00001 C33 1.17942 -2.86080 -3.38241 -0.00018 -0.00002 0.00017 C34 -4.27474 0.66814 -0.29567 0.00163 -0.00214 0.00040 C35 2.00365 -2.35688 3.38485 -0.00002 -0.00003 -0.00041 C36 -4.03590 0.63752 -1.70096 -0.00042 -0.00032 -0.00054 C37 2.76350 -2.77510 2.25027 -0.00030 0.00029 -0.00102 C38 -3.00653 0.72907 3.38413 0.00020 0.00001 0.00032 C39 -1.18458 -0.18788 4.44839 0.00054 -0.00047 0.00000 C40 3.06883 -3.04396 -0.29217 -0.00328 -0.00651 -0.00310 C41 2.89134 -2.88891 -1.70251 -0.00042 0.00092 0.00101 C42 -0.54604 -1.06709 -4.44841 0.00102 -0.00079 0.00001 C43 -2.36284 0.37450 -3.82647 0.00041 -0.00023 -0.00005 C44 1.06810 -0.54343 4.44840 0.00052 -0.00015 0.00000 C45 -3.75789 1.90937 1.61152 0.00121 0.00025 -0.00085 C46 2.13084 -1.08553 3.82676 0.00040 -0.00028 -0.00024 C47 -3.85418 1.96590 0.26097 -0.00664 -0.00559 0.00319 C48 1.69087 -1.69111 -3.82677 0.00039 -0.00029 0.00025 C49 3.64100 -1.85711 1.70251 -0.00101 0.00013 -0.00101 C50 -1.18452 0.18853 -4.44841 0.00049 -0.00018 0.00001 C51 -3.48454 1.78490 -2.24321 0.00037 -0.00008 0.00067 C52 0.84689 -0.84788 -4.44840 0.00031 -0.00045 0.00000 C53 3.84329 -1.97800 0.29217 0.00518 0.00513 0.00311 C54 -0.54533 1.06829 4.44840 0.00032 -0.00041 0.00000 C55 -2.35650 2.00553 3.38213 0.00011 0.00003 0.00011 C56 3.49325 -1.77069 -2.25028 -0.00038 0.00019 0.00102 C57 -2.63557 1.62142 -3.38212 0.00001 -0.00011 -0.00012 C58 0.84613 0.84906 4.44841 0.00107 -0.00072 -0.00001 C59 2.86068 -1.17728 -3.38485 0.00003 0.00003 0.00041 C60 -2.77432 2.76243 2.24321 0.00020 -0.00033 -0.00068 C61 -1.08633 2.13147 3.82647 0.00035 -0.00032 0.00005 C62 3.08525 -0.23766 3.38241 -0.00005 0.00018 -0.00017 C63 -3.06070 3.05805 -0.26098 0.00327 0.00804 -0.00318 C64 3.86748 -0.60477 2.24153 0.00036 0.00078 0.00100 C65 -2.97717 2.98393 -1.61151 0.00014 -0.00123 0.00085 C66 -0.18737 1.18466 -4.44839 0.00061 -0.00038 -0.00001 C67 1.06811 0.54413 -4.44839 0.00050 -0.00055 -0.00001 C68 4.27783 -0.68612 -0.26466 -0.00212 0.00271 0.00050 C69 4.16147 -0.66351 -1.61042 0.00018 0.00031 -0.00024 C70 -1.62246 2.63409 -3.38413 0.00006 -0.00019 -0.00031 C71 1.69111 1.69136 3.82658 0.00014 0.00004 -0.00006 C72 -1.85348 3.64137 1.70096 0.00017 0.00050 0.00054 C73 2.86055 1.17691 3.38454 0.00016 0.00034 -0.00010 C74 3.08514 0.23750 -3.38240 0.00006 -0.00003 0.00016 C75 -0.23578 3.08453 3.38422 0.00016 -0.00004 0.00022 C76 -0.37436 2.36271 -3.82611 0.00029 -0.00025 -0.00041 C77 -1.95640 3.85905 0.29568 0.00254 -0.00089 -0.00040 C78 -1.78570 3.48486 -2.24766 0.00058 0.00057 -0.00159 C79 2.13112 1.08580 -3.82668 0.00013 0.00000 0.00016 C80 4.16183 0.66259 1.61076 -0.00017 0.00061 -0.00010 C81 3.86808 0.60340 -2.24278 -0.00024 0.00060 0.00024 C82 4.27528 0.68390 0.26508 0.00043 -0.00049 -0.00092 C83 1.17914 2.86083 3.38210 0.00009 -0.00002 0.00014 C84 -0.60491 3.86894 2.24920 0.00042 0.00010 0.00005 C85 3.49288 1.77029 2.24963 -0.00001 0.00021 -0.00037 C86 0.72754 3.00754 -3.38218 -0.00002 0.00005 -0.00007 C87 -0.64150 4.03556 -1.70144 0.00022 0.00011 -0.00006 C88 -0.68644 4.26886 -0.29603 -0.00063 0.00091 0.00076 C89 2.00367 2.35694 -3.38448 -0.00003 -0.00003 0.00003 C90 3.63986 1.85680 -1.70121 0.00013 0.00019 -0.00029 C91 3.85054 1.97072 -0.29617 -0.00207 0.00215 0.00090 C92 1.76943 3.49186 2.24263 0.00023 0.00002 -0.00010 C93 0.65546 4.16236 1.61021 -0.00018 0.00055 0.00045 C94 2.89113 2.88736 1.70138 -0.00021 0.00064 0.00012 C95 0.62087 3.86499 -2.24251 -0.00007 0.00018 -0.00002 C96 0.66883 4.27876 0.26495 0.00247 -0.00113 -0.00079 C97 2.76354 2.77439 -2.24950 -0.00034 0.00042 0.00025 C98 3.06465 3.05202 0.29631 0.00090 -0.00155 -0.00104 C99 1.97366 3.85455 -0.26513 -0.00243 0.00071 0.00097 C100 1.91640 3.75278 -1.61040 0.00037 0.00025 -0.00026 SYMMETRIZED ORTHOGONAL COORDINATES ATOMIC R.M.S. C1 1 -1.95386 -3.85816 -0.29527 0.00374 0.00085 0.00157 * C2 1 -2.97703 -2.98270 1.61066 0.00029 0.00066 0.00046 * C3 1 -3.05743 -3.06609 0.26416 0.00173 0.00416 0.00160 * C4 1 -1.78512 -3.48543 2.24925 0.00040 0.00033 0.00087 * C5 1 -0.68707 -4.26977 0.29527 0.00330 0.00195 0.00157 C6 1 -0.64128 -4.03568 1.70150 0.00034 0.00051 0.00053 * C7 1 -1.85330 -3.64187 -1.70150 0.00047 0.00039 0.00053 C8 1 -3.86082 -1.96031 -0.26416 0.00349 0.00285 0.00160 C9 1 -2.77413 -2.76210 -2.24253 0.00042 0.00031 0.00055 * C10 1 -3.48416 -1.78482 2.24253 0.00023 0.00047 0.00055 C11 1 -1.62240 -2.63390 3.38444 0.00006 0.00019 0.00025 * C12 1 -0.60449 -3.86904 -2.24925 0.00048 0.00021 0.00087 C13 1 -3.75667 -1.90962 -1.61066 0.00064 0.00033 0.00046 C14 1 0.67131 -4.27763 -0.26416 0.00375 0.00250 0.00160 C15 1 0.62080 -3.86517 2.24253 0.00048 0.00021 0.00055 C16 1 0.65528 -4.16291 -1.61066 0.00044 0.00058 0.00046 C17 1 -2.63557 -1.62131 3.38224 0.00007 0.00008 0.00014 * C18 1 -4.03632 -0.63720 1.70150 0.00046 0.00040 0.00053 C19 1 -4.27311 -0.66599 0.29527 0.00104 0.00370 0.00157 C20 1 -0.37408 -2.36247 3.82652 0.00015 0.00032 0.00023 * C21 1 0.72752 -3.00759 3.38224 0.00010 0.00006 0.00014 C22 1 -2.35639 -2.00556 -3.38224 0.00007 0.00009 0.00014 C23 1 1.91677 -3.75303 1.61066 0.00063 0.00036 0.00046 C24 1 -0.23562 -3.08449 -3.38444 0.00014 0.00014 0.00025 C25 1 1.97123 -3.85526 0.26416 0.00444 0.00076 0.00160 C26 1 -3.86647 -0.62069 -2.24925 0.00025 0.00046 0.00087 C27 1 -1.08599 -2.13115 -3.82652 0.00018 0.00031 0.00023 C28 1 1.76966 -3.49189 -2.24253 0.00039 0.00035 0.00055 C29 1 -2.36244 -0.37428 3.82652 0.00033 0.00014 0.00023 C30 1 -3.00633 -0.72907 -3.38444 0.00018 0.00010 0.00025 C31 1 -3.86647 0.62069 2.24925 0.00025 0.00046 0.00087 C32 1 -0.18676 -1.18429 4.44840 0.00071 0.00040 0.00001 * C33 1 1.17923 -2.86082 -3.38224 0.00010 0.00006 0.00014 C34 1 -4.27311 0.66599 -0.29527 0.00104 0.00370 0.00157 C35 1 2.00364 -2.35691 3.38444 0.00019 0.00006 0.00025 C36 1 -4.03632 0.63720 -1.70150 0.00046 0.00040 0.00053 C37 1 2.76321 -2.77481 2.24925 0.00041 0.00032 0.00087 C38 1 -3.00633 0.72907 3.38444 0.00018 0.00010 0.00025 C39 1 -1.18404 -0.18835 4.44840 0.00045 0.00068 0.00001 C40 1 3.06556 -3.05047 -0.29527 0.00171 0.00344 0.00157 C41 1 2.89092 -2.88800 -1.70150 0.00034 0.00051 0.00053 C42 1 -0.54502 -1.06788 -4.44840 0.00061 0.00054 0.00001 C43 1 -2.36244 0.37428 -3.82652 0.00033 0.00014 0.00023 C44 1 1.06861 -0.54358 4.44840 0.00043 0.00069 0.00001 C45 1 -3.75667 1.90962 1.61066 0.00064 0.00033 0.00046 C46 1 2.13124 -1.08581 3.82652 0.00029 0.00021 0.00023 C47 1 -3.86082 1.96031 0.26416 0.00349 0.00285 0.00160 C48 1 1.69126 -1.69140 -3.82652 0.00027 0.00024 0.00023 C49 1 3.63999 -1.85699 1.70150 0.00053 0.00031 0.00053 C50 1 -1.18404 0.18835 -4.44840 0.00045 0.00068 0.00001 C51 1 -3.48416 1.78482 -2.24253 0.00023 0.00047 0.00055 C52 1 0.84720 -0.84834 -4.44840 0.00063 0.00052 0.00001 C53 1 3.84848 -1.97287 0.29527 0.00281 0.00261 0.00157 C54 1 -0.54502 1.06788 4.44840 0.00061 0.00054 0.00001 C55 1 -2.35639 2.00556 3.38224 0.00007 0.00009 0.00014 C56 1 3.49287 -1.77050 -2.24925 0.00024 0.00046 0.00087 C57 1 -2.63557 1.62131 -3.38224 0.00007 0.00008 0.00014 C58 1 0.84720 0.84834 4.44840 0.00063 0.00052 0.00001 C59 1 2.86071 -1.17724 -3.38444 0.00010 0.00018 0.00025 C60 1 -2.77413 2.76210 2.24253 0.00042 0.00031 0.00055 C61 1 -1.08599 2.13115 3.82652 0.00018 0.00031 0.00023 C62 1 3.08520 -0.23748 3.38224 0.00005 0.00010 0.00014 C63 1 -3.05743 3.06609 -0.26416 0.00173 0.00416 0.00160 C64 1 3.86783 -0.60399 2.24253 0.00026 0.00046 0.00055 C65 1 -2.97703 2.98270 -1.61066 0.00029 0.00066 0.00046 C66 1 -0.18676 1.18429 -4.44840 0.00071 0.00040 0.00001 C67 1 1.06861 0.54358 -4.44840 0.00043 0.00069 0.00001 C68 1 4.27571 -0.68341 -0.26416 0.00135 0.00430 0.00160 C69 1 4.16166 -0.66320 -1.61066 0.00047 0.00055 0.00046 C70 1 -1.62240 2.63390 -3.38444 0.00006 0.00019 0.00025 C71 1 1.69126 1.69140 3.82652 0.00027 0.00024 0.00023 C72 1 -1.85330 3.64187 1.70150 0.00047 0.00039 0.00053 C73 1 2.86071 1.17724 3.38444 0.00010 0.00018 0.00025 C74 1 3.08520 0.23748 -3.38224 0.00005 0.00010 0.00014 C75 1 -0.23562 3.08449 3.38444 0.00014 0.00014 0.00025 C76 1 -0.37408 2.36247 -3.82652 0.00015 0.00032 0.00023 C77 1 -1.95386 3.85816 0.29527 0.00374 0.00085 0.00157 C78 1 -1.78512 3.48543 -2.24925 0.00040 0.00033 0.00087 C79 1 2.13124 1.08581 -3.82652 0.00029 0.00021 0.00023 C80 1 4.16166 0.66320 1.61066 0.00047 0.00055 0.00046 C81 1 3.86783 0.60399 -2.24253 0.00026 0.00046 0.00055 C82 1 4.27571 0.68341 0.26416 0.00135 0.00430 0.00160 C83 1 1.17923 2.86082 3.38224 0.00010 0.00006 0.00014 C84 1 -0.60449 3.86904 2.24925 0.00048 0.00021 0.00087 C85 1 3.49287 1.77050 2.24925 0.00024 0.00046 0.00087 C86 1 0.72752 3.00759 -3.38224 0.00010 0.00006 0.00014 C87 1 -0.64128 4.03568 -1.70150 0.00034 0.00051 0.00053 C88 1 -0.68707 4.26977 -0.29527 0.00330 0.00195 0.00157 C89 1 2.00364 2.35691 -3.38444 0.00019 0.00006 0.00025 C90 1 3.63999 1.85699 -1.70150 0.00053 0.00031 0.00053 C91 1 3.84848 1.97287 -0.29527 0.00281 0.00261 0.00157 C92 1 1.76966 3.49189 2.24253 0.00039 0.00035 0.00055 C93 1 0.65528 4.16291 1.61066 0.00044 0.00058 0.00046 C94 1 2.89092 2.88800 1.70150 0.00034 0.00051 0.00053 C95 1 0.62080 3.86517 -2.24253 0.00048 0.00021 0.00055 C96 1 0.67131 4.27763 0.26416 0.00375 0.00250 0.00160 C97 1 2.76321 2.77481 -2.24925 0.00041 0.00032 0.00087 C98 1 3.06556 3.05047 0.29527 0.00171 0.00344 0.00157 C99 1 1.97123 3.85526 -0.26416 0.00444 0.00076 0.00160 C100 1 1.91677 3.75303 -1.61066 0.00063 0.00036 0.00046 * Atom defining the asymmetric unit for the found symmetry group. AVERAGE DIFFERENCE ON X,Y,Z,D 0.00070 0.00067 0.00049 0.00119 MAXIMUM DIFFERENCE ON X,Y,Z,D 0.00664 0.00804 0.00319 0.00925 DUE TO THE ATOMS C47 C63 C47 C47 Bond lengths and bond angles after symmetrization C1 -C3 1.4691 C1 -C5 1.4570 C1 -C7 1.4263 C2 -C3 1.3515 C2 -C4 1.4426 C2 -C10 1.4462 C3 -C1 1.4691 C3 -C2 1.3515 C3 -C8 1.4654 C4 -C2 1.4426 C4 -C6 1.3825 C4 -C11 1.4284 C6 -C4 1.3825 C6 -C5 1.4263 C6 -C15 1.3837 C9 -C7 1.3837 C9 -C13 1.4462 C9 -C22 1.4303 C11 -C4 1.4284 C11 -C17 1.4324 C11 -C20 1.3518 C17 -C10 1.4303 C17 -C11 1.4324 C17 -C29 1.3517 C20 -C11 1.3518 C20 -C21 1.3517 C20 -C32 1.3453 C32 -C20 1.3453 C32 -C39 1.4094 C32 -C44 1.4094 C3 -C1 -C5 130.623 C3 -C1 -C7 110.282 C5 -C1 -C7 112.405 C3 -C2 -C4 117.948 C3 -C2 -C10 117.747 C4 -C2 -C10 112.642 C1 -C3 -C2 111.591 C1 -C3 -C8 132.954 C2 -C3 -C8 110.198 C2 -C4 -C6 130.309 C2 -C4 -C11 103.779 C6 -C4 -C11 117.253 C4 -C6 -C5 115.430 C4 -C6 -C15 123.415 C5 -C6 -C15 115.785 C7 -C9 -C13 131.002 C7 -C9 -C22 116.969 C13 -C9 -C22 103.579 C4 -C11 -C17 109.854 C4 -C11 -C20 118.999 C17 -C11 -C20 120.779 C10 -C17 -C11 109.880 C10 -C17 -C29 119.160 C11 -C17 -C29 120.580 C11 -C20 -C21 123.317 C11 -C20 -C32 117.102 C21 -C20 -C32 117.157 C20 -C32 -C39 121.353 C20 -C32 -C44 121.475 C39 -C32 -C44 108.000 Schoenflies symbol = D5 CSM = 0.0004 Molecular RMS = 0.0021 CSM,see: Zabrodsky et al. (1993) JACS, 115, 8278-8298 SYMMETRY GROUP MATRICES 1 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE E 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 2 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0092 TYPE C5 0.3090169944 -0.9510565163 0.0000000000 0.9510565163 0.3090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 3 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0092 TYPE C5 -0.8090169944 -0.5877852523 0.0000000000 0.5877852523 -0.8090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 4 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0092 TYPE C5 -0.8090169944 0.5877852523 0.0000000000 -0.5877852523 -0.8090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 5 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0092 TYPE C5 0.3090169944 0.9510565163 0.0000000000 -0.9510565163 0.3090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 6 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0060 TYPE C2 1.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 7 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0062 TYPE C2 0.3090169944 0.9510565163 0.0000000000 0.9510565163 -0.3090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 8 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0062 TYPE C2 -0.8090169944 0.5877852523 0.0000000000 0.5877852523 0.8090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 9 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0060 TYPE C2 -0.8090169944 -0.5877852523 0.0000000000 -0.5877852523 0.8090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 10 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C2 0.3090169944 -0.9510565163 0.0000000000 -0.9510565163 -0.3090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000