============ 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 1.000 CELL 1.00000 1.00000 1.00000 90.000 90.000 90.000 1.00000 ATOM GROUP INPUT COORDINATES AND THEIR S.U. NI1 1 -0.54896 -1.35346 -1.49544 0.00002 0.00000 0.00000 NI2 1 0.18274 -1.93574 0.70524 0.00005 0.00000 0.00000 NI3 1 1.23748 0.24616 -1.64645 0.00007 0.00000 0.00000 NI4 1 -1.96508 0.33763 -0.55562 0.00009 0.00000 0.00000 NI5 1 -2.05010 -2.76229 1.82284 0.00001 0.00000 0.00000 NI6 1 3.61523 1.09508 -0.89943 0.00003 0.00000 0.00000 NI7 1 -3.12159 -1.89835 -1.36903 0.00000 0.00000 0.00000 NI8 1 -1.55335 -3.56179 -0.43849 0.00009 0.00000 0.00000 NI9 1 2.07559 -2.08649 2.50364 0.00000 0.00000 0.00000 NI10 1 -2.35655 -0.29165 -3.08340 0.00009 0.00000 0.00000 NI11 1 -0.02866 -0.36684 -3.88025 0.00005 0.00000 0.00000 NI12 1 -0.24898 -2.00217 3.31565 0.00000 0.00000 0.00000 NI13 1 1.54031 -2.03024 -2.97246 0.00009 0.00000 0.00000 NI14 1 0.75719 -3.60522 -1.26010 0.00001 0.00000 0.00000 NI15 1 2.58157 -2.89619 0.22698 0.00002 0.00000 0.00000 NI16 1 3.35226 -1.29068 -1.47331 0.00007 0.00000 0.00000 O17 -1 -4.79735 -2.98636 2.75414 0.00004 0.00000 0.00000 O18 -1 5.95051 1.80939 0.66222 0.00009 0.00000 0.00000 O19 -1 -3.71217 -4.64539 -2.08418 0.00000 0.00000 0.00000 O20 -1 -1.88332 -5.64893 1.57202 0.00008 0.00000 0.00000 O21 -1 4.32022 -1.52753 4.21941 0.00001 0.00000 0.00000 O22 -1 -2.03888 -1.04704 -5.87345 0.00002 0.00000 0.00000 O23 -1 1.03802 1.27824 -6.00961 0.00002 0.00000 0.00000 O24 -1 1.37732 -4.12581 4.42829 0.00004 0.00000 0.00000 O25 -1 1.35333 -4.81958 -3.83414 0.00006 0.00000 0.00000 O26 -1 2.32743 -5.77029 -0.19341 0.00002 0.00000 0.00000 O27 -1 5.31563 -3.28139 -0.66223 0.00006 0.00000 0.00000 O28 -1 4.19606 -2.02726 -4.12812 0.00008 0.00000 0.00000 O29 -1 -2.07490 -3.90179 4.45923 0.00009 0.00000 0.00000 O30 -1 5.90584 -0.14444 -2.11667 0.00003 0.00000 0.00000 O31 -1 -4.64144 -1.87611 -3.81712 0.00006 0.00000 0.00000 O32 -1 -0.71756 -6.07436 -1.58441 0.00001 0.00000 0.00000 O33 -1 3.92678 -4.31361 2.34411 0.00005 0.00000 0.00000 O34 -1 1.31448 -1.98933 -5.84405 0.00003 0.00000 0.00000 C35 -1 -0.69181 0.55629 -2.09191 0.00007 0.00000 0.00000 C36 -1 1.35038 -1.60624 -0.90515 0.00008 0.00000 0.00000 C37 -1 -1.70278 -1.51392 0.15162 0.00009 0.00000 0.00000 C38 -1 -3.93029 -2.52390 2.14761 0.00003 0.00000 0.00000 C39 -1 4.81611 1.65679 0.48584 0.00001 0.00000 0.00000 C40 -1 -3.11892 -3.79483 -1.56274 0.00009 0.00000 0.00000 C41 -1 -1.87278 -4.56459 1.16664 0.00000 0.00000 0.00000 C42 -1 3.40881 -1.24888 3.57883 0.00009 0.00000 0.00000 C43 -1 -1.66424 -0.76440 -4.82285 0.00003 0.00000 0.00000 C44 -1 0.61307 1.07439 -4.94508 0.00008 0.00000 0.00000 C45 -1 1.16468 -3.20888 3.75987 0.00001 0.00000 0.00000 C46 -1 1.25359 -3.93855 -3.08681 0.00003 0.00000 0.00000 C47 -1 2.03446 -4.67385 -0.34040 0.00004 0.00000 0.00000 C48 -1 4.29478 -2.75549 -0.63747 0.00009 0.00000 0.00000 C49 -1 3.41846 -1.88406 -3.29414 0.00007 0.00000 0.00000 C50 -1 -1.66775 -3.24188 3.60823 0.00007 0.00000 0.00000 C51 -1 4.84834 -0.12790 -1.70355 0.00000 0.00000 0.00000 C52 -1 -3.80731 -1.53590 -3.12704 0.00002 0.00000 0.00000 C53 -1 -0.58967 -4.95790 -1.27805 0.00000 0.00000 0.00000 C54 -1 3.25085 -3.50275 1.90159 0.00007 0.00000 0.00000 C55 -1 1.06348 -1.66440 -4.77024 0.00007 0.00000 0.00000 NI56 1 -1.23747 -0.24617 1.64645 0.00001 0.00000 0.00000 NI57 1 0.54896 1.35345 1.49543 0.00007 0.00000 0.00000 NI58 1 -0.18274 1.93573 -0.70525 0.00001 0.00000 0.00000 NI59 1 2.05011 2.76228 -1.82284 0.00005 0.00000 0.00000 NI60 1 1.96509 -0.33764 0.55562 0.00003 0.00000 0.00000 NI61 1 3.12159 1.89835 1.36902 0.00005 0.00000 0.00000 NI62 1 -3.61522 -1.09508 0.89942 0.00008 0.00000 0.00000 NI63 1 0.02867 0.36684 3.88024 0.00008 0.00000 0.00000 NI64 1 1.55336 3.56178 0.43849 0.00004 0.00000 0.00000 NI65 1 -2.07558 2.08648 -2.50364 0.00005 0.00000 0.00000 NI66 1 -0.75719 3.60522 1.26009 0.00007 0.00000 0.00000 NI67 1 2.35656 0.29164 3.08340 0.00004 0.00000 0.00000 NI68 1 -1.54031 2.03023 2.97246 0.00003 0.00000 0.00000 NI69 1 0.24898 2.00216 -3.31565 0.00005 0.00000 0.00000 C70 -1 1.70278 1.51391 -0.15163 0.00006 0.00000 0.00000 C71 -1 0.69181 -0.55630 2.09191 0.00000 0.00000 0.00000 NI72 1 -3.35226 1.29067 1.47331 0.00000 0.00000 0.00000 C73 -1 -1.35038 1.60623 0.90515 0.00002 0.00000 0.00000 NI74 1 -2.58157 2.89618 -0.22698 0.00008 0.00000 0.00000 C75 -1 -4.29477 2.75548 0.63747 0.00005 0.00000 0.00000 C76 -1 -2.03446 4.67384 0.34039 0.00007 0.00000 0.00000 C77 -1 -1.25358 3.93854 3.08680 0.00006 0.00000 0.00000 C78 -1 -3.41845 1.88405 3.29414 0.00003 0.00000 0.00000 C79 -1 -4.84833 0.12789 1.70354 0.00006 0.00000 0.00000 C80 -1 -4.81611 -1.65680 -0.48584 0.00007 0.00000 0.00000 C81 -1 3.93029 2.52389 -2.14761 0.00008 0.00000 0.00000 C82 -1 1.87278 4.56458 -1.16664 0.00007 0.00000 0.00000 C83 -1 3.11893 3.79482 1.56274 0.00003 0.00000 0.00000 C84 -1 3.80731 1.53590 3.12703 0.00006 0.00000 0.00000 C85 -1 -0.61307 -1.07440 4.94508 0.00003 0.00000 0.00000 C86 -1 1.66425 0.76439 4.82284 0.00008 0.00000 0.00000 O87 -1 2.03888 1.04703 5.87344 0.00006 0.00000 0.00000 C88 -1 -1.06348 1.66439 4.77024 0.00002 0.00000 0.00000 O89 -1 -1.31448 1.98932 5.84404 0.00009 0.00000 0.00000 O90 -1 -1.03801 -1.27825 6.00960 0.00006 0.00000 0.00000 O91 -1 4.64144 1.87611 3.81712 0.00001 0.00000 0.00000 O92 -1 3.71217 4.64538 2.08417 0.00004 0.00000 0.00000 C93 -1 0.58967 4.95790 1.27804 0.00005 0.00000 0.00000 O94 -1 0.71756 6.07436 1.58440 0.00005 0.00000 0.00000 O95 -1 1.88332 5.64893 -1.57203 0.00002 0.00000 0.00000 C96 -1 1.66776 3.24187 -3.60824 0.00004 0.00000 0.00000 O97 -1 2.07491 3.90178 -4.45924 0.00005 0.00000 0.00000 O98 -1 4.79736 2.98635 -2.75414 0.00008 0.00000 0.00000 C99 -1 -3.40880 1.24888 -3.57884 0.00006 0.00000 0.00000 C100 -1 -1.16467 3.20887 -3.75987 0.00006 0.00000 0.00000 O101 -1 -1.37732 4.12580 -4.42829 0.00009 0.00000 0.00000 C102 -1 -3.25085 3.50274 -1.90160 0.00002 0.00000 0.00000 O103 -1 -3.92677 4.31360 -2.34412 0.00002 0.00000 0.00000 O104 -1 -4.32021 1.52752 -4.21941 0.00008 0.00000 0.00000 O105 -1 -5.95050 -1.80940 -0.66223 0.00006 0.00000 0.00000 O106 -1 -5.90583 0.14443 2.11666 0.00008 0.00000 0.00000 O107 -1 -4.19605 2.02725 4.12812 0.00003 0.00000 0.00000 O108 -1 -1.35332 4.81957 3.83414 0.00000 0.00000 0.00000 O109 -1 -2.32743 5.77028 0.19340 0.00007 0.00000 0.00000 O110 -1 -5.31563 3.28138 0.66222 0.00009 0.00000 0.00000 SYMMETRIZATION OF GROUP NR. 1 PRINCIPAL INERTIA MOMENTS and DEGENERATION DEGREE 15651.78 15574.14 15486.65 3 ORTHOGONALIZATION MATRIX -0.743226 -0.665997 0.063735 -0.595790 0.702184 0.389836 -0.304383 0.251764 -0.918676 ATOM ORTHOGONAL COORDINATES VECTORS TO MAKE SYMMETRICAL THE GROUP NI1 1.21409 -1.20628 1.20017 -0.01569 0.00788 -0.00176 NI2 1.19833 -1.19319 -1.19086 0.00008 -0.00522 -0.00754 NI3 -1.18861 -1.20627 1.19786 -0.00980 0.00786 0.00054 NI4 1.20023 1.19126 1.19358 -0.00182 0.00715 0.00483 NI5 3.47954 -0.00759 -1.74603 0.00175 0.00759 0.00652 NI6 -3.47358 -1.73559 0.00157 -0.00771 -0.00392 -0.00157 NI7 3.49709 -0.00687 1.72992 -0.01580 0.00687 0.00959 NI8 3.49869 -1.74650 -0.02109 -0.01739 0.00698 0.02109 NI9 0.00653 -1.72570 -3.45711 -0.00653 -0.01381 -0.02418 NI10 1.74917 -0.00280 3.47651 -0.00966 0.00280 0.00478 NI11 0.01831 -1.75317 3.48106 -0.01831 0.01366 0.00023 NI12 1.72981 0.03501 -3.47430 0.00970 -0.03501 -0.00700 NI13 0.01789 -3.50207 1.75074 -0.01789 0.02078 -0.01123 NI14 1.75799 -3.47388 0.01948 -0.01848 -0.00741 -0.01948 NI15 0.02463 -3.48324 -1.72346 -0.02463 0.00195 -0.01605 NI16 -1.72580 -3.47788 0.00818 -0.01371 -0.00341 -0.00818 NI56 1.18860 1.20627 -1.19787 0.00980 -0.00786 -0.00054 NI57 -1.21409 1.20628 -1.20016 0.01568 -0.00788 0.00176 NI58 -1.19832 1.19319 1.19087 -0.00008 0.00522 0.00754 NI59 -3.47955 0.00759 1.74602 -0.00175 -0.00759 -0.00651 NI60 -1.20023 -1.19126 -1.19358 0.00182 -0.00714 -0.00482 NI61 -3.49709 0.00688 -1.72991 0.01580 -0.00688 -0.00960 NI62 3.47357 1.73559 -0.00157 0.00772 0.00392 0.00157 NI63 -0.01832 1.75317 -3.48105 0.01832 -0.01366 -0.00024 NI64 -3.49869 1.74649 0.02108 0.01739 -0.00698 -0.02108 NI65 -0.00653 1.72570 3.45711 0.00653 0.01381 0.02419 NI66 -1.75799 3.47389 -0.01947 0.01848 0.00741 0.01947 NI67 -1.74917 0.00280 -3.47652 0.00966 -0.00280 -0.00477 NI68 -0.01788 3.50207 -1.75075 0.01788 -0.02078 0.01123 NI69 -1.72980 -0.03501 3.47429 -0.00971 0.03501 0.00700 NI72 1.72581 3.47788 -0.00818 0.01371 0.00341 0.00818 NI74 -0.02462 3.48324 1.72346 0.02462 -0.00195 0.01605 O17 5.72996 1.83490 -1.82179 -0.13495 0.13020 -0.14332 O18 -5.58542 -2.01656 -1.96406 -0.00959 0.05146 -0.00104 O19 5.71996 -1.86273 1.87507 -0.12496 -0.10238 0.09004 O20 5.26210 -2.23169 -2.29312 0.33291 0.26659 0.32802 O21 -1.92465 -2.00167 -5.57585 -0.04046 0.03656 -0.01916 O22 1.83833 -1.81015 5.75279 0.12677 -0.15496 -0.15779 O23 -2.00581 -2.06364 5.52674 0.04070 0.09853 0.06826 O24 2.00635 -1.99136 -5.52613 -0.04125 0.02625 -0.06888 O25 1.95963 -5.68521 1.89701 0.00548 0.09021 0.06810 O26 2.10086 -5.51386 -1.98350 -0.13576 -0.08115 0.01839 O27 -1.80753 -5.72929 -1.83575 -0.15758 0.13429 -0.12936 O28 -2.03158 -5.53276 2.00480 0.06647 -0.06224 -0.03970 O29 4.42491 0.23480 -4.44735 0.02487 -0.23480 -0.00242 O30 -4.42809 -4.44521 0.11053 -0.02169 -0.00457 -0.11053 O31 4.45584 -0.04010 4.44714 -0.00607 0.04010 0.00264 O32 4.47783 -4.45546 0.14467 -0.02806 0.00568 -0.14467 O33 0.10377 -4.45466 -4.43473 -0.10377 0.00488 -0.01504 O34 -0.02454 -4.45825 4.46784 0.02454 0.00847 -0.01807 C35 0.01036 -0.01271 2.27242 -0.01036 0.01271 0.00797 C36 0.00842 -2.28527 0.01611 -0.00842 0.00488 -0.01611 C37 2.28348 0.01056 -0.00214 -0.00309 -0.01056 0.00214 C38 4.73888 1.40660 -1.41207 -0.07228 0.07959 -0.07412 C39 -4.65191 -1.51661 -1.49515 -0.01468 0.03042 0.00896 C40 4.74581 -1.41566 1.42960 -0.07921 -0.07053 0.05659 C41 4.50626 -1.63460 -1.65092 0.16034 0.14841 0.16473 C42 -1.47367 -1.51272 -4.63979 -0.01252 0.02652 -0.02681 C43 1.43861 -1.42533 4.74476 0.04758 -0.06086 -0.07816 C44 -1.48636 -1.53861 4.62681 0.00017 0.05241 0.03979 C45 1.51112 -1.48139 -4.61649 -0.02493 -0.00480 -0.05011 C46 1.49462 -4.71581 1.46262 -0.00843 0.04921 0.02357 C47 1.57901 -4.62671 -1.48324 -0.09282 -0.03989 -0.00295 C48 -1.39748 -4.74215 -1.41536 -0.08872 0.07555 -0.07083 C49 -1.49586 -4.64381 1.51139 0.00967 -0.02279 -0.02520 C50 3.62857 0.12385 -3.62335 0.01155 -0.12385 -0.01677 C51 -3.62681 -3.64250 0.05706 -0.01330 0.00239 -0.05706 C52 3.65330 -0.02916 3.64493 -0.01318 0.02916 -0.00482 C53 3.65875 -3.62826 0.10538 -0.01863 -0.01185 -0.10538 C54 0.03790 -3.65509 -3.61832 -0.03790 0.01497 -0.02180 C55 0.01405 -3.66193 3.63956 -0.01405 0.02182 0.00055 C70 -2.28348 -0.01056 0.00215 0.00309 0.01056 -0.00215 C71 -0.01035 0.01271 -2.27242 0.01035 -0.01271 -0.00797 C73 -0.00842 2.28528 -0.01612 0.00842 -0.00489 0.01612 C75 1.39747 4.74215 1.41536 0.08872 -0.07555 0.07083 C76 -1.57901 4.62671 1.48325 0.09281 0.03989 0.00294 C77 -1.49463 4.71580 -1.46262 0.00843 -0.04920 -0.02357 C78 1.49586 4.64381 -1.51139 -0.00967 0.02279 0.02520 C79 3.62681 3.64249 -0.05705 0.01331 -0.00238 0.05705 C80 4.65192 1.51662 1.49515 0.01468 -0.03042 -0.00896 C81 -4.73888 -1.40660 1.41207 0.07228 -0.07959 0.07412 C82 -4.50625 1.63460 1.65092 -0.16035 -0.14841 -0.16473 C83 -4.74581 1.41565 -1.42960 0.07921 0.07054 -0.05659 C84 -3.65330 0.02916 -3.64492 0.01318 -0.02916 0.00481 C85 1.48637 1.53861 -4.62681 -0.00018 -0.05242 -0.03978 C86 -1.43861 1.42532 -4.74475 -0.04758 0.06087 0.07815 O87 -1.83833 1.81015 -5.75279 -0.12678 0.15496 0.15778 C88 -0.01404 3.66193 -3.63957 0.01404 -0.02182 -0.00055 O89 0.02454 4.45824 -4.46784 -0.02454 -0.00847 0.01806 O90 2.00581 2.06363 -5.52674 -0.04070 -0.09853 -0.06827 O91 -4.45584 0.04011 -4.44714 0.00607 -0.04011 -0.00264 O92 -5.71996 1.86273 -1.87506 0.12495 0.10238 -0.09005 C93 -3.65875 3.62827 -0.10537 0.01864 0.01184 0.10537 O94 -4.47784 4.45547 -0.14466 0.02806 -0.00569 0.14466 O95 -5.26210 2.23170 2.29313 -0.33291 -0.26659 -0.32803 C96 -3.62857 -0.12386 3.62335 -0.01154 0.12386 0.01676 O97 -4.42491 -0.23481 4.44736 -0.02486 0.23481 0.00242 O98 -5.72996 -1.83491 1.82178 0.13496 -0.13020 0.14332 C99 1.47366 1.51272 4.63980 0.01253 -0.02652 0.02680 C100 -1.51112 1.48139 4.61649 0.02493 0.00480 0.05011 O101 -2.00635 1.99136 5.52612 0.04124 -0.02626 0.06888 C102 -0.03790 3.65508 3.61832 0.03790 -0.01497 0.02179 O103 -0.10377 4.45465 4.43474 0.10377 -0.00488 0.01504 O104 1.92465 2.00166 5.57584 0.04046 -0.03656 0.01916 O105 5.58542 2.01656 1.96407 0.00959 -0.05145 0.00104 O106 4.42808 4.44520 -0.11053 0.02169 0.00457 0.11053 O107 2.03158 5.53276 -2.00481 -0.06647 0.06225 0.03970 O108 -1.95963 5.68521 -1.89701 -0.00548 -0.09020 -0.06809 O109 -2.10086 5.51386 1.98351 0.13575 0.08115 -0.01840 O110 1.80753 5.72929 1.83576 0.15757 -0.13429 0.12935 SYMMETRIZED ORTHOGONAL COORDINATES ATOMIC R.M.S. NI1 1 1.19840 -1.19840 1.19840 0.00725 0.00725 0.00725 * NI2 1 1.19840 -1.19840 -1.19840 0.00725 0.00725 0.00725 NI3 1 -1.19840 -1.19840 1.19840 0.00725 0.00725 0.00725 NI4 1 1.19840 1.19840 1.19840 0.00725 0.00725 0.00725 NI5 1 3.48129 0.00000 -1.73951 0.01216 0.01717 0.01182 * NI6 1 -3.48129 -1.73951 0.00000 0.01216 0.01182 0.01717 NI7 1 3.48129 0.00000 1.73951 0.01216 0.01717 0.01182 NI8 1 3.48129 -1.73951 0.00000 0.01216 0.01182 0.01717 NI9 1 0.00000 -1.73951 -3.48129 0.01717 0.01182 0.01216 NI10 1 1.73951 0.00000 3.48129 0.01182 0.01717 0.01216 NI11 1 0.00000 -1.73951 3.48129 0.01717 0.01182 0.01216 NI12 1 1.73951 0.00000 -3.48129 0.01182 0.01717 0.01216 NI13 1 0.00000 -3.48129 1.73951 0.01717 0.01216 0.01182 NI14 1 1.73951 -3.48129 0.00000 0.01182 0.01216 0.01717 NI15 1 0.00000 -3.48129 -1.73951 0.01717 0.01216 0.01182 NI16 1 -1.73951 -3.48129 0.00000 0.01182 0.01216 0.01717 NI56 1 1.19840 1.19840 -1.19840 0.00725 0.00725 0.00725 NI57 1 -1.19840 1.19840 -1.19840 0.00725 0.00725 0.00725 NI58 1 -1.19840 1.19840 1.19840 0.00725 0.00725 0.00725 NI59 1 -3.48129 0.00000 1.73951 0.01216 0.01717 0.01182 NI60 1 -1.19840 -1.19840 -1.19840 0.00725 0.00725 0.00725 NI61 1 -3.48129 0.00000 -1.73951 0.01216 0.01717 0.01182 NI62 1 3.48129 1.73951 0.00000 0.01216 0.01182 0.01717 NI63 1 0.00000 1.73951 -3.48129 0.01717 0.01182 0.01216 NI64 1 -3.48129 1.73951 0.00000 0.01216 0.01182 0.01717 NI65 1 0.00000 1.73951 3.48129 0.01717 0.01182 0.01216 NI66 1 -1.73951 3.48129 0.00000 0.01182 0.01216 0.01717 NI67 1 -1.73951 0.00000 -3.48129 0.01182 0.01717 0.01216 NI68 1 0.00000 3.48129 -1.73951 0.01717 0.01216 0.01182 NI69 1 -1.73951 0.00000 3.48129 0.01182 0.01717 0.01216 NI72 1 1.73951 3.48129 0.00000 0.01182 0.01216 0.01717 NI74 1 0.00000 3.48129 1.73951 0.01717 0.01216 0.01182 O17 -1 5.59501 1.96511 -1.96511 # * O18 -1 -5.59501 -1.96511 -1.96511 # O19 -1 5.59501 -1.96511 1.96511 # O20 -1 5.59501 -1.96511 -1.96511 # O21 -1 -1.96511 -1.96511 -5.59501 # O22 -1 1.96511 -1.96511 5.59501 # O23 -1 -1.96511 -1.96511 5.59501 # O24 -1 1.96511 -1.96511 -5.59501 # O25 -1 1.96511 -5.59501 1.96511 # O26 -1 1.96511 -5.59501 -1.96511 # O27 -1 -1.96511 -5.59501 -1.96511 # O28 -1 -1.96511 -5.59501 1.96511 # O29 -1 4.44978 0.00000 -4.44978 # * O30 -1 -4.44978 -4.44978 0.00000 # O31 -1 4.44978 0.00000 4.44978 # O32 -1 4.44978 -4.44978 0.00000 # O33 -1 0.00000 -4.44978 -4.44978 # O34 -1 0.00000 -4.44978 4.44978 # C35 -1 0.00000 0.00000 2.28039 # * C36 -1 0.00000 -2.28039 0.00000 # C37 -1 2.28039 0.00000 0.00000 # C38 -1 4.66660 1.48619 -1.48619 # * C39 -1 -4.66660 -1.48619 -1.48619 # C40 -1 4.66660 -1.48619 1.48619 # C41 -1 4.66660 -1.48619 -1.48619 # C42 -1 -1.48619 -1.48619 -4.66660 # C43 -1 1.48619 -1.48619 4.66660 # C44 -1 -1.48619 -1.48619 4.66660 # C45 -1 1.48619 -1.48619 -4.66660 # C46 -1 1.48619 -4.66660 1.48619 # C47 -1 1.48619 -4.66660 -1.48619 # C48 -1 -1.48619 -4.66660 -1.48619 # C49 -1 -1.48619 -4.66660 1.48619 # C50 -1 3.64011 0.00000 -3.64011 # * C51 -1 -3.64011 -3.64011 0.00000 # C52 -1 3.64011 0.00000 3.64011 # C53 -1 3.64011 -3.64011 0.00000 # C54 -1 0.00000 -3.64011 -3.64011 # C55 -1 0.00000 -3.64011 3.64011 # C70 -1 -2.28039 0.00000 0.00000 # C71 -1 0.00000 0.00000 -2.28039 # C73 -1 0.00000 2.28039 0.00000 # C75 -1 1.48619 4.66660 1.48619 # C76 -1 -1.48619 4.66660 1.48619 # C77 -1 -1.48619 4.66660 -1.48619 # C78 -1 1.48619 4.66660 -1.48619 # C79 -1 3.64011 3.64011 0.00000 # C80 -1 4.66660 1.48619 1.48619 # C81 -1 -4.66660 -1.48619 1.48619 # C82 -1 -4.66660 1.48619 1.48619 # C83 -1 -4.66660 1.48619 -1.48619 # C84 -1 -3.64011 0.00000 -3.64011 # C85 -1 1.48619 1.48619 -4.66660 # C86 -1 -1.48619 1.48619 -4.66660 # O87 -1 -1.96511 1.96511 -5.59501 # C88 -1 0.00000 3.64011 -3.64011 # O89 -1 0.00000 4.44978 -4.44978 # O90 -1 1.96511 1.96511 -5.59501 # O91 -1 -4.44978 0.00000 -4.44978 # O92 -1 -5.59501 1.96511 -1.96511 # C93 -1 -3.64011 3.64011 0.00000 # O94 -1 -4.44978 4.44978 0.00000 # O95 -1 -5.59501 1.96511 1.96511 # C96 -1 -3.64011 0.00000 3.64011 # O97 -1 -4.44978 0.00000 4.44978 # O98 -1 -5.59501 -1.96511 1.96511 # C99 -1 1.48619 1.48619 4.66660 # C100 -1 -1.48619 1.48619 4.66660 # O101 -1 -1.96511 1.96511 5.59501 # C102 -1 0.00000 3.64011 3.64011 # O103 -1 0.00000 4.44978 4.44978 # O104 -1 1.96511 1.96511 5.59501 # O105 -1 5.59501 1.96511 1.96511 # O106 -1 4.44978 4.44978 0.00000 # O107 -1 1.96511 5.59501 -1.96511 # O108 -1 -1.96511 5.59501 -1.96511 # O109 -1 -1.96511 5.59501 1.96511 # O110 -1 1.96511 5.59501 1.96511 # * Atom defining the asymmetric unit for the found symmetry group. # This atom was symmetrized but NOT used to find the symmetry group and to calculate CMS, RMS and so on. AVERAGE DIFFERENCE ON X,Y,Z,D 0.01181 0.00952 0.00904 0.01987 MAXIMUM DIFFERENCE ON X,Y,Z,D 0.02463 0.03501 0.02419 0.03700 DUE TO THE ATOMS NI15 NI12 NI65 NI12 Bond lengths and bond angles after symmetrization NI1 -NI2 2.3968 NI1 -NI3 2.3968 NI1 -NI4 2.3968 NI1 -NI7 2.6345 NI1 -NI8 2.6345 NI1 -NI10 2.6345 NI1 -NI11 2.6345 NI1 -NI13 2.6345 NI1 -NI14 2.6345 NI1 - C35 2.0107 NI1 - C36 2.0107 NI1 - C37 2.0107 NI5 -NI2 2.6345 NI5 -NI8 2.4600 NI5 -NI12 2.4632 NI5 - C37 2.1138 NI5 - C38 1.9178 NI5 - C41 1.9178 NI5 - C50 1.9072 NI2 -NI1 -NI3 90.000 NI2 -NI1 -NI4 90.000 NI2 -NI1 -NI7 101.853 NI2 -NI1 -NI8 62.942 NI2 -NI1 -NI10 150.059 NI2 -NI1 -NI11 150.059 NI2 -NI1 -NI13 101.853 NI2 -NI1 -NI14 62.942 NI2 -NI1 - C35 122.555 NI2 -NI1 - C36 53.416 NI2 -NI1 - C37 53.416 NI3 -NI1 -NI4 90.000 NI3 -NI1 -NI7 150.059 NI3 -NI1 -NI8 150.059 NI3 -NI1 -NI10 101.853 NI3 -NI1 -NI11 62.942 NI3 -NI1 -NI13 62.942 NI3 -NI1 -NI14 101.853 NI3 -NI1 - C35 53.416 NI3 -NI1 - C36 53.416 NI3 -NI1 - C37 122.555 NI4 -NI1 -NI7 62.942 NI4 -NI1 -NI8 101.853 NI4 -NI1 -NI10 62.942 NI4 -NI1 -NI11 101.853 NI4 -NI1 -NI13 150.059 NI4 -NI1 -NI14 150.059 NI4 -NI1 - C35 53.416 NI4 -NI1 - C36 122.555 NI4 -NI1 - C37 53.416 NI7 -NI1 -NI8 55.665 NI7 -NI1 -NI10 55.744 NI7 -NI1 -NI11 108.037 NI7 -NI1 -NI13 138.260 NI7 -NI1 -NI14 108.037 NI7 -NI1 - C35 97.748 NI7 -NI1 - C36 152.086 NI7 -NI1 - C37 52.049 NI8 -NI1 -NI10 108.037 NI8 -NI1 -NI11 138.260 NI8 -NI1 -NI13 108.037 NI8 -NI1 -NI14 55.744 NI8 -NI1 - C35 152.086 NI8 -NI1 - C36 97.748 NI8 -NI1 - C37 52.049 NI10 -NI1 -NI11 55.665 NI10 -NI1 -NI13 108.037 NI10 -NI1 -NI14 138.260 NI10 -NI1 - C35 52.049 NI10 -NI1 - C36 152.086 NI10 -NI1 - C37 97.748 NI11 -NI1 -NI13 55.744 NI11 -NI1 -NI14 108.037 NI11 -NI1 - C35 52.049 NI11 -NI1 - C36 97.748 NI11 -NI1 - C37 152.086 NI13 -NI1 -NI14 55.665 NI13 -NI1 - C35 97.748 NI13 -NI1 - C36 52.049 NI13 -NI1 - C37 152.086 NI14 -NI1 - C35 152.086 NI14 -NI1 - C36 52.049 NI14 -NI1 - C37 97.748 C35 -NI1 - C36 106.631 C35 -NI1 - C37 106.631 C36 -NI1 - C37 106.631 NI2 -NI5 -NI8 62.167 NI2 -NI5 -NI12 62.128 NI2 -NI5 - C37 48.598 NI2 -NI5 - C38 149.425 NI2 -NI5 - C41 98.970 NI2 -NI5 - C50 106.072 NI8 -NI5 -NI12 120.000 NI8 -NI5 - C37 54.415 NI8 -NI5 - C38 117.037 NI8 -NI5 - C41 50.105 NI8 -NI5 - C50 134.801 NI12 -NI5 - C37 100.380 NI12 -NI5 - C38 122.035 NI12 -NI5 - C41 122.035 NI12 -NI5 - C50 49.777 C37 -NI5 - C38 104.030 C37 -NI5 - C41 104.030 C37 -NI5 - C50 150.157 C38 -NI5 - C41 101.602 C38 -NI5 - C50 94.598 C41 -NI5 - C50 94.598 Schoenflies symbol = Oh CSM = 0.0476 Molecular RMS = 0.0218 CSM,see: Zabrodsky et al. (1993) JACS, 115, 8278-8298 Symmetry element its CSM and Max.Diff. Symmetry element its CSM and Max.Diff. 1) [E ] x,y,z 0.0000 0.0000 2) [C3 ] y,z,x 0.0230 0.0238 3) [C2 ] -x,-y,z 0.0239 0.0213 4) [C4 ] x,z,-y 0.0448 0.0343 5) [C2 ] x,-y,-z 0.0247 0.0246 6) [C2 ] -x,y,-z 0.0352 0.0350 7) [Cs ] x,y,-z 0.0239 0.0213 8) [Ci ] -x,-y,-z 0.0000 0.0000 9) [C3 ] z,x,y 0.0230 0.0238 10) [C3 ] -y,z,-x 0.0402 0.0403 11) [C2 ] z,-y,x 0.0376 0.0284 12) [C3 ] -y,-z,x 0.0236 0.0230 13) [C3 ] y,-z,-x 0.0441 0.0328 14) [S6 ] y,-z,x 0.0402 0.0403 15) [S6 ] -y,-z,-x 0.0230 0.0238 16) [C3 ] z,-x,-y 0.0236 0.0230 17) [C4 ] -y,x,z 0.0342 0.0257 18) [C3 ] -z,x,-y 0.0441 0.0328 19) [C3 ] -z,-x,y 0.0402 0.0403 20) [S6 ] -z,x,y 0.0236 0.0230 21) [S6 ] -z,-x,-y 0.0230 0.0238 22) [C2 ] -x,-z,-y 0.0197 0.0210 23) [C2 ] -z,-y,-x 0.0179 0.0219 24) [C2 ] -y,-x,-z 0.0233 0.0293 25) [C4 ] -z,y,x 0.0419 0.0368 26) [C2 ] y,x,-z 0.0202 0.0245 27) [C4 ] x,-z,y 0.0448 0.0343 28) [S6 ] -y,z,x 0.0441 0.0328 29) [S6 ] z,x,-y 0.0402 0.0403 30) [Cs ] x,-y,z 0.0352 0.0350 31) [S6 ] y,z,-x 0.0236 0.0230 32) [S6 ] z,-x,y 0.0441 0.0328 33) [Cs ] -x,y,z 0.0247 0.0246 34) [C4 ] y,-x,z 0.0342 0.0257 35) [C2 ] -x,z,y 0.0144 0.0204 36) [C4 ] z,y,-x 0.0419 0.0368 37) [Cs ] x,-z,-y 0.0144 0.0204 38) [S4 ] -z,-y,x 0.0419 0.0368 39) [S4 ] -y,x,-z 0.0342 0.0257 40) [S4 ] -x,z,-y 0.0448 0.0343 41) [S4 ] z,-y,-x 0.0419 0.0368 42) [Cs ] -y,-x,z 0.0202 0.0245 43) [Cs ] z,y,x 0.0179 0.0219 44) [Cs ] y,x,z 0.0233 0.0293 45) [Cs ] x,z,y 0.0197 0.0210 46) [S4 ] y,-x,-z 0.0342 0.0257 47) [S4 ] -x,-z,y 0.0448 0.0343 48) [Cs ] -z,y,-x 0.0376 0.0284