============ 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= 1.000 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. NI 1 1 -0.54896 -1.35346 -1.49544 0.00000 0.00000 0.00000 NI 2 1 0.18274 -1.93574 0.70525 0.00000 0.00000 0.00000 NI 3 1 1.23748 0.24617 -1.64646 0.00000 0.00000 0.00000 NI 4 1 -1.96509 0.33763 -0.55563 0.00000 0.00000 0.00000 NI 5 1 -2.05011 -2.76230 1.82284 0.00000 0.00000 0.00000 NI 6 1 3.61523 1.09508 -0.89943 0.00000 0.00000 0.00000 NI 7 1 -3.12159 -1.89836 -1.36903 0.00000 0.00000 0.00000 NI 8 1 -1.55336 -3.56180 -0.43850 0.00000 0.00000 0.00000 NI 9 1 2.07559 -2.08649 2.50364 0.00000 0.00000 0.00000 NI 10 1 -2.35656 -0.29166 -3.08341 0.00000 0.00000 0.00000 NI 11 1 -0.02867 -0.36685 -3.88025 0.00000 0.00000 0.00000 NI 12 1 -0.24898 -2.00217 3.31565 0.00000 0.00000 0.00000 NI 13 1 1.54032 -2.03024 -2.97247 0.00000 0.00000 0.00000 NI 14 1 0.75720 -3.60523 -1.26010 0.00000 0.00000 0.00000 NI 15 1 2.58158 -2.89619 0.22698 0.00000 0.00000 0.00000 NI 16 1 3.35227 -1.29068 -1.47332 0.00000 0.00000 0.00000 O 17 1 -4.79736 -2.98636 2.75414 0.00000 0.00000 0.00000 O 18 1 5.95051 1.80939 0.66223 0.00000 0.00000 0.00000 O 19 1 -3.71217 -4.64539 -2.08418 0.00000 0.00000 0.00000 O 20 1 -1.88332 -5.64894 1.57203 0.00000 0.00000 0.00000 O 21 1 4.32022 -1.52753 4.21941 0.00000 0.00000 0.00000 O 22 1 -2.03888 -1.04704 -5.87345 0.00000 0.00000 0.00000 O 23 1 1.03802 1.27825 -6.00961 0.00000 0.00000 0.00000 O 24 1 1.37733 -4.12581 4.42829 0.00000 0.00000 0.00000 O 25 1 1.35333 -4.81958 -3.83415 0.00000 0.00000 0.00000 O 26 1 2.32744 -5.77029 -0.19341 0.00000 0.00000 0.00000 O 27 1 5.31564 -3.28139 -0.66224 0.00000 0.00000 0.00000 O 28 1 4.19606 -2.02726 -4.12813 0.00000 0.00000 0.00000 O 29 1 -2.07491 -3.90180 4.45924 0.00000 0.00000 0.00000 O 30 1 5.90584 -0.14444 -2.11667 0.00000 0.00000 0.00000 O 31 1 -4.64144 -1.87612 -3.81713 0.00000 0.00000 0.00000 O 32 1 -0.71757 -6.07437 -1.58441 0.00000 0.00000 0.00000 O 33 1 3.92678 -4.31361 2.34412 0.00000 0.00000 0.00000 O 34 1 1.31449 -1.98933 -5.84405 0.00000 0.00000 0.00000 C 35 1 -0.69181 0.55630 -2.09192 0.00000 0.00000 0.00000 C 36 1 1.35039 -1.60625 -0.90516 0.00000 0.00000 0.00000 C 37 1 -1.70278 -1.51392 0.15163 0.00000 0.00000 0.00000 C 38 1 -3.93029 -2.52390 2.14761 0.00000 0.00000 0.00000 C 39 1 4.81611 1.65679 0.48584 0.00000 0.00000 0.00000 C 40 1 -3.11893 -3.79483 -1.56275 0.00000 0.00000 0.00000 C 41 1 -1.87278 -4.56459 1.16664 0.00000 0.00000 0.00000 C 42 1 3.40881 -1.24889 3.57884 0.00000 0.00000 0.00000 C 43 1 -1.66425 -0.76440 -4.82285 0.00000 0.00000 0.00000 C 44 1 0.61308 1.07440 -4.94509 0.00000 0.00000 0.00000 C 45 1 1.16468 -3.20889 3.75987 0.00000 0.00000 0.00000 C 46 1 1.25359 -3.93855 -3.08681 0.00000 0.00000 0.00000 C 47 1 2.03447 -4.67386 -0.34040 0.00000 0.00000 0.00000 C 48 1 4.29478 -2.75549 -0.63748 0.00000 0.00000 0.00000 C 49 1 3.41846 -1.88406 -3.29415 0.00000 0.00000 0.00000 C 50 1 -1.66776 -3.24189 3.60824 0.00000 0.00000 0.00000 C 51 1 4.84834 -0.12790 -1.70355 0.00000 0.00000 0.00000 C 52 1 -3.80731 -1.53591 -3.12704 0.00000 0.00000 0.00000 C 53 1 -0.58967 -4.95791 -1.27805 0.00000 0.00000 0.00000 C 54 1 3.25086 -3.50275 1.90160 0.00000 0.00000 0.00000 C 55 1 1.06349 -1.66440 -4.77025 0.00000 0.00000 0.00000 NI 56 1 -1.23748 -0.24617 1.64645 0.00000 0.00000 0.00000 NI 57 1 0.54897 1.35345 1.49544 0.00000 0.00000 0.00000 NI 58 1 -0.18274 1.93573 -0.70525 0.00000 0.00000 0.00000 NI 59 1 2.05011 2.76229 -1.82284 0.00000 0.00000 0.00000 NI 60 1 1.96509 -0.33764 0.55562 0.00000 0.00000 0.00000 NI 61 1 3.12160 1.89835 1.36902 0.00000 0.00000 0.00000 NI 62 1 -3.61523 -1.09509 0.89943 0.00000 0.00000 0.00000 NI 63 1 0.02867 0.36684 3.88025 0.00000 0.00000 0.00000 NI 64 1 1.55336 3.56179 0.43849 0.00000 0.00000 0.00000 NI 65 1 -2.07558 2.08648 -2.50364 0.00000 0.00000 0.00000 NI 66 1 -0.75719 3.60522 1.26010 0.00000 0.00000 0.00000 NI 67 1 2.35656 0.29165 3.08340 0.00000 0.00000 0.00000 NI 68 1 -1.54032 2.03023 2.97246 0.00000 0.00000 0.00000 NI 69 1 0.24899 2.00217 -3.31565 0.00000 0.00000 0.00000 C 70 1 1.70279 1.51392 -0.15164 0.00000 0.00000 0.00000 C 71 1 0.69182 -0.55630 2.09191 0.00000 0.00000 0.00000 NI 72 1 -3.35226 1.29067 1.47331 0.00000 0.00000 0.00000 C 73 1 -1.35038 1.60624 0.90515 0.00000 0.00000 0.00000 NI 74 1 -2.58157 2.89618 -0.22699 0.00000 0.00000 0.00000 C 75 1 -4.29478 2.75549 0.63748 0.00000 0.00000 0.00000 C 76 1 -2.03446 4.67385 0.34040 0.00000 0.00000 0.00000 C 77 1 -1.25358 3.93854 3.08681 0.00000 0.00000 0.00000 C 78 1 -3.41846 1.88406 3.29414 0.00000 0.00000 0.00000 C 79 1 -4.84834 0.12790 1.70355 0.00000 0.00000 0.00000 C 80 1 -4.81611 -1.65680 -0.48585 0.00000 0.00000 0.00000 C 81 1 3.93030 2.52390 -2.14762 0.00000 0.00000 0.00000 C 82 1 1.87279 4.56459 -1.16665 0.00000 0.00000 0.00000 C 83 1 3.11893 3.79483 1.56274 0.00000 0.00000 0.00000 C 84 1 3.80732 1.53590 3.12704 0.00000 0.00000 0.00000 C 85 1 -0.61307 -1.07440 4.94508 0.00000 0.00000 0.00000 C 86 1 1.66425 0.76440 4.82285 0.00000 0.00000 0.00000 O 87 1 2.03889 1.04703 5.87345 0.00000 0.00000 0.00000 C 88 1 -1.06348 1.66439 4.77024 0.00000 0.00000 0.00000 O 89 1 -1.31448 1.98933 5.84405 0.00000 0.00000 0.00000 O 90 1 -1.03802 -1.27825 6.00961 0.00000 0.00000 0.00000 O 91 1 4.64145 1.87611 3.81712 0.00000 0.00000 0.00000 O 92 1 3.71218 4.64538 2.08417 0.00000 0.00000 0.00000 C 93 1 0.58967 4.95790 1.27805 0.00000 0.00000 0.00000 O 94 1 0.71757 6.07436 1.58440 0.00000 0.00000 0.00000 O 95 1 1.88333 5.64893 -1.57203 0.00000 0.00000 0.00000 C 96 1 1.66776 3.24188 -3.60824 0.00000 0.00000 0.00000 O 97 1 2.07491 3.90179 -4.45925 0.00000 0.00000 0.00000 O 98 1 4.79736 2.98636 -2.75415 0.00000 0.00000 0.00000 C 99 1 -3.40881 1.24888 -3.57885 0.00000 0.00000 0.00000 C100 1 -1.16467 3.20888 -3.75988 0.00000 0.00000 0.00000 O101 1 -1.37732 4.12581 -4.42830 0.00000 0.00000 0.00000 C102 1 -3.25085 3.50274 -1.90160 0.00000 0.00000 0.00000 O103 1 -3.92678 4.31360 -2.34412 0.00000 0.00000 0.00000 O104 1 -4.32022 1.52753 -4.21942 0.00000 0.00000 0.00000 O105 1 -5.95051 -1.80940 -0.66224 0.00000 0.00000 0.00000 O106 1 -5.90584 0.14443 2.11667 0.00000 0.00000 0.00000 O107 1 -4.19605 2.02725 4.12812 0.00000 0.00000 0.00000 O108 1 -1.35333 4.81957 3.83414 0.00000 0.00000 0.00000 O109 1 -2.32743 5.77029 0.19341 0.00000 0.00000 0.00000 O110 1 -5.31563 3.28138 0.66223 0.00000 0.00000 0.00000 SYMMETRIZATION OF GROUP NR. 1 PRINCIPAL INERTIA MOMENTS and DEGENERATION DEGREE 38688.71 38406.86 38339.50 3 ORTHOGONALIZATION MATRIX -0.745938 -0.662581 0.067543 -0.304509 0.249100 -0.919361 0.592326 -0.706354 -0.387575 ATOM ORTHOGONAL COORDINATES VECTORS TO MAKE SYMMETRICAL THE GROUP NI 1 1.20526 1.20486 1.21045 -0.00685 -0.00646 -0.01204 NI 2 1.19391 -1.18622 1.20222 0.00450 -0.01219 -0.00381 NI 3 -1.19740 1.19819 1.19723 -0.00101 0.00022 0.00118 NI 4 1.20460 1.19331 -1.18712 -0.00619 0.00509 -0.01129 NI 5 3.48262 -1.73966 0.03033 -0.00133 0.00012 -0.03033 NI 6 -3.48307 -0.00119 1.71647 0.00178 0.00119 0.02306 NI 7 3.49386 1.73630 0.02251 -0.01257 0.00323 -0.02251 NI 8 3.48907 -0.01109 1.76574 -0.00779 0.01109 -0.02621 NI 9 0.00331 -3.45353 1.73287 -0.00331 -0.02776 0.00666 NI 10 1.74283 3.47971 0.00521 -0.00330 0.00158 -0.00521 NI 11 0.00237 3.48470 1.74603 -0.00237 -0.00341 -0.00649 NI 12 1.73627 -3.47120 -0.01830 0.00326 -0.01009 0.01830 NI 13 -0.00455 1.75800 3.49849 0.00455 -0.01846 -0.01720 NI 14 1.73882 0.02985 3.48345 0.00071 -0.02985 -0.00217 NI 15 0.00859 -1.71623 3.48689 -0.00859 -0.02330 -0.00561 NI 16 -1.74492 0.01221 3.46833 0.00538 -0.01221 0.01296 O 17 5.74326 -1.81511 -1.79962 -0.14490 -0.15114 -0.16664 O 18 -5.59285 -1.97009 1.98990 -0.00551 0.00384 -0.02365 O 19 5.70623 1.88934 1.89024 -0.10787 0.07692 0.07601 O 20 5.25390 -2.27892 2.26533 0.34446 0.31267 -0.29907 O 21 -1.92552 -5.57521 2.00261 -0.04074 -0.02315 -0.03636 O 22 1.81792 5.75986 1.80829 0.14834 -0.16150 0.15796 O 23 -2.02715 5.52732 2.04112 0.06089 0.07104 -0.07486 O 24 2.00538 -5.51834 2.01381 -0.03912 -0.08002 -0.04756 O 25 1.92489 1.91231 5.69196 0.04136 0.05395 -0.09360 O 26 2.07410 -1.96829 5.52942 -0.10784 0.00204 0.06893 O 27 -1.83568 -1.82722 5.72308 -0.13057 -0.13904 -0.12472 O 28 -2.06560 2.01251 5.51735 0.09935 -0.04626 0.08101 O 29 4.43420 -4.43976 -0.20127 0.01654 -0.01098 0.20127 O 30 -4.45266 0.11162 4.42057 0.00192 -0.11162 0.03017 O 31 4.44749 4.45534 0.05538 0.00325 -0.00460 -0.05538 O 32 4.45301 0.16203 4.47969 -0.00227 -0.16203 -0.02895 O 33 0.08731 -4.42535 4.46434 -0.08731 -0.02539 -0.01360 O 34 -0.05716 4.47697 4.44878 0.05716 -0.02623 0.00196 C 35 0.00616 2.27246 0.00805 -0.00616 0.00799 -0.00805 C 36 -0.00417 0.02085 2.28526 0.00417 -0.02085 -0.00481 C 37 2.28350 0.00199 0.00199 -0.00305 -0.00199 -0.00199 C 38 4.74910 -1.40632 -1.37761 -0.08136 -0.08022 -0.10893 C 39 -4.65747 -1.50050 1.49412 -0.01027 0.01396 -0.00758 C 40 4.73536 1.44118 1.43875 -0.06763 0.04536 0.04780 C 41 4.50019 -1.63932 1.66275 0.16755 0.15278 -0.17621 C 42 -1.47355 -4.63936 1.51421 -0.01299 -0.02838 -0.02767 C 43 1.42216 4.75030 1.42337 0.06438 -0.08257 0.06317 C 44 -1.50320 4.62726 1.52082 0.01666 0.04047 -0.03428 C 45 1.51132 -4.61067 1.49925 -0.02478 -0.05707 -0.01270 C 46 1.46602 1.47507 4.72091 0.02052 0.01147 -0.05317 C 47 1.55623 -1.47082 4.63839 -0.06969 -0.01572 0.02934 C 48 -1.42096 -1.40812 4.73733 -0.06558 -0.07842 -0.06959 C 49 -1.52411 1.51824 4.63238 0.03757 -0.03170 0.03535 C 50 3.63577 -3.61698 -0.09641 0.00473 -0.02353 0.09641 C 51 -3.64688 0.05795 3.62239 0.00638 -0.05795 0.01812 C 52 3.64647 3.65164 0.04168 -0.00597 -0.01113 -0.04168 C 53 3.63855 0.11953 3.64810 0.00195 -0.11953 -0.00759 C 54 0.02435 -3.61071 3.66273 -0.02435 -0.02980 -0.02223 C 55 -0.01269 3.64714 3.65441 0.01269 -0.00663 -0.01391 NI 56 1.19740 -1.19818 -1.19724 0.00101 -0.00023 -0.00117 NI 57 -1.20526 -1.20487 -1.21045 0.00686 0.00646 0.01204 NI 58 -1.19390 1.18621 -1.20222 -0.00451 0.01219 0.00381 NI 59 -3.48262 1.73966 -0.03034 0.00133 -0.00012 0.03034 NI 60 -1.20459 -1.19331 1.18712 0.00619 -0.00510 0.01129 NI 61 -3.49387 -1.73630 -0.02250 0.01258 -0.00324 0.02250 NI 62 3.48307 0.00118 -1.71648 -0.00179 -0.00118 -0.02306 NI 63 -0.00237 -3.48470 -1.74603 0.00237 0.00341 0.00649 NI 64 -3.48907 0.01110 -1.76574 0.00778 -0.01110 0.02620 NI 65 -0.00331 3.45352 -1.73287 0.00331 0.02777 -0.00666 NI 66 -1.73882 -0.02986 -3.48345 -0.00071 0.02986 0.00216 NI 67 -1.74283 -3.47970 -0.00521 0.00329 -0.00159 0.00521 NI 68 0.00456 -1.75799 -3.49849 -0.00456 0.01846 0.01720 NI 69 -1.73628 3.47120 0.01830 -0.00326 0.01009 -0.01830 C 70 -2.28351 -0.00199 -0.00199 0.00306 0.00199 0.00199 C 71 -0.00617 -2.27246 -0.00805 0.00617 -0.00799 0.00805 NI 72 1.74492 -0.01221 -3.46832 -0.00538 0.01221 -0.01296 C 73 0.00417 -0.02084 -2.28526 -0.00417 0.02084 0.00481 NI 74 -0.00859 1.71623 -3.48689 0.00859 0.02330 0.00560 C 75 1.42096 1.40812 -4.73734 0.06558 0.07843 0.06960 C 76 -1.55623 1.47081 -4.63839 0.06969 0.01573 -0.02934 C 77 -1.46602 -1.47508 -4.72091 -0.02052 -0.01146 0.05317 C 78 1.52411 -1.51823 -4.63239 -0.03757 0.03169 -0.03535 C 79 3.64688 -0.05796 -3.62240 -0.00637 0.05796 -0.01811 C 80 4.65747 1.50051 -1.49412 0.01026 -0.01397 0.00758 C 81 -4.74911 1.40633 1.37761 0.08137 0.08021 0.10893 C 82 -4.50020 1.63933 -1.66275 -0.16754 -0.15279 0.17621 C 83 -4.73536 -1.44117 -1.43875 0.06763 -0.04537 -0.04779 C 84 -3.64648 -3.65165 -0.04168 0.00597 0.01114 0.04168 C 85 1.50319 -4.62726 -1.52082 -0.01665 -0.04047 0.03428 C 86 -1.42216 -4.75031 -1.42338 -0.06438 0.08257 -0.06316 O 87 -1.81792 -5.75986 -1.80829 -0.14833 0.16150 -0.15796 C 88 0.01269 -3.64713 -3.65440 -0.01269 0.00663 0.01390 O 89 0.05715 -4.47698 -4.44878 -0.05715 0.02624 -0.00196 O 90 2.02715 -5.52732 -2.04113 -0.06089 -0.07104 0.07487 O 91 -4.44749 -4.45533 -0.05537 -0.00325 0.00459 0.05537 O 92 -5.70623 -1.88933 -1.89024 0.10787 -0.07692 -0.07602 C 93 -3.63855 -0.11954 -3.64810 -0.00196 0.11954 0.00759 O 94 -4.45301 -0.16202 -4.47969 0.00227 0.16202 0.02895 O 95 -5.25390 2.27892 -2.26532 -0.34446 -0.31266 0.29907 C 96 -3.63577 3.61698 0.09640 -0.00474 0.02353 -0.09640 O 97 -4.43420 4.43976 0.20127 -0.01654 0.01098 -0.20127 O 98 -5.74326 1.81512 1.79961 0.14490 0.15114 0.16665 C 99 1.47355 4.63936 -1.51421 0.01299 0.02837 0.02767 C100 -1.51132 4.61067 -1.49924 0.02478 0.05707 0.01270 O101 -2.00539 5.51835 -2.01381 0.03913 0.08001 0.04756 C102 -0.02436 3.61070 -3.66273 0.02436 0.02981 0.02222 O103 -0.08730 4.42535 -4.46435 0.08730 0.02539 0.01361 O104 1.92551 5.57522 -2.00262 0.04074 0.02314 0.03637 O105 5.59286 1.97010 -1.98990 0.00550 -0.00384 0.02365 O106 4.45266 -0.11163 -4.42058 -0.00192 0.11163 -0.03016 O107 2.06560 -2.01251 -5.51735 -0.09935 0.04626 -0.08101 O108 -1.92489 -1.91230 -5.69195 -0.04137 -0.05395 0.09360 O109 -2.07410 1.96829 -5.52943 0.10785 -0.00203 -0.06893 O110 1.83568 1.82722 -5.72307 0.13058 0.13904 0.12471 SYMMETRIZED ORTHOGONAL COORDINATES ATOMIC R.M.S. NI 1 1 1.19841 1.19841 1.19841 0.00714 0.00714 0.00714 * NI 2 1 1.19841 -1.19841 1.19841 0.00714 0.00714 0.00714 NI 3 1 -1.19841 1.19841 1.19841 0.00714 0.00714 0.00714 NI 4 1 1.19841 1.19841 -1.19841 0.00714 0.00714 0.00714 NI 5 1 3.48129 -1.73954 0.00000 0.01158 0.01369 0.01598 * NI 6 1 -3.48129 0.00000 1.73954 0.01158 0.01598 0.01369 NI 7 1 3.48129 1.73954 0.00000 0.01158 0.01369 0.01598 NI 8 1 3.48129 0.00000 1.73954 0.01158 0.01598 0.01369 NI 9 1 0.00000 -3.48129 1.73954 0.01598 0.01158 0.01369 NI 10 1 1.73954 3.48129 0.00000 0.01369 0.01158 0.01598 NI 11 1 0.00000 3.48129 1.73954 0.01598 0.01158 0.01369 NI 12 1 1.73954 -3.48129 0.00000 0.01369 0.01158 0.01598 NI 13 1 0.00000 1.73954 3.48129 0.01598 0.01369 0.01158 NI 14 1 1.73954 0.00000 3.48129 0.01369 0.01598 0.01158 NI 15 1 0.00000 -1.73954 3.48129 0.01598 0.01369 0.01158 NI 16 1 -1.73954 0.00000 3.48129 0.01369 0.01598 0.01158 O 17 1 5.59836 -1.96625 -1.96625 0.13693 0.12546 0.12546 * O 18 1 -5.59836 -1.96625 1.96625 0.13693 0.12546 0.12546 O 19 1 5.59836 1.96625 1.96625 0.13693 0.12546 0.12546 O 20 1 5.59836 -1.96625 1.96625 0.13693 0.12546 0.12546 O 21 1 -1.96625 -5.59836 1.96625 0.12546 0.13693 0.12546 O 22 1 1.96625 5.59836 1.96625 0.12546 0.13693 0.12546 O 23 1 -1.96625 5.59836 1.96625 0.12546 0.13693 0.12546 O 24 1 1.96625 -5.59836 1.96625 0.12546 0.13693 0.12546 O 25 1 1.96625 1.96625 5.59836 0.12546 0.12546 0.13693 O 26 1 1.96625 -1.96625 5.59836 0.12546 0.12546 0.13693 O 27 1 -1.96625 -1.96625 5.59836 0.12546 0.12546 0.13693 O 28 1 -1.96625 1.96625 5.59836 0.12546 0.12546 0.13693 O 29 1 4.45074 -4.45074 0.00000 0.01757 0.01757 0.12462 * O 30 1 -4.45074 0.00000 4.45074 0.01757 0.12462 0.01757 O 31 1 4.45074 4.45074 0.00000 0.01757 0.01757 0.12462 O 32 1 4.45074 0.00000 4.45074 0.01757 0.12462 0.01757 O 33 1 0.00000 -4.45074 4.45074 0.12462 0.01757 0.01757 O 34 1 0.00000 4.45074 4.45074 0.12462 0.01757 0.01757 C 35 1 0.00000 2.28045 0.00000 0.00968 0.00567 0.00968 * C 36 1 0.00000 0.00000 2.28045 0.00968 0.00968 0.00567 C 37 1 2.28045 0.00000 0.00000 0.00567 0.00968 0.00968 C 38 1 4.66773 -1.48654 -1.48654 0.07169 0.06681 0.06681 * C 39 1 -4.66773 -1.48654 1.48654 0.07169 0.06681 0.06681 C 40 1 4.66773 1.48654 1.48654 0.07169 0.06681 0.06681 C 41 1 4.66773 -1.48654 1.48654 0.07169 0.06681 0.06681 C 42 1 -1.48654 -4.66773 1.48654 0.06681 0.07169 0.06681 C 43 1 1.48654 4.66773 1.48654 0.06681 0.07169 0.06681 C 44 1 -1.48654 4.66773 1.48654 0.06681 0.07169 0.06681 C 45 1 1.48654 -4.66773 1.48654 0.06681 0.07169 0.06681 C 46 1 1.48654 1.48654 4.66773 0.06681 0.06681 0.07169 C 47 1 1.48654 -1.48654 4.66773 0.06681 0.06681 0.07169 C 48 1 -1.48654 -1.48654 4.66773 0.06681 0.06681 0.07169 C 49 1 -1.48654 1.48654 4.66773 0.06681 0.06681 0.07169 C 50 1 3.64051 -3.64051 0.00000 0.01523 0.01523 0.07004 * C 51 1 -3.64051 0.00000 3.64051 0.01523 0.07004 0.01523 C 52 1 3.64051 3.64051 0.00000 0.01523 0.01523 0.07004 C 53 1 3.64051 0.00000 3.64051 0.01523 0.07004 0.01523 C 54 1 0.00000 -3.64051 3.64051 0.07004 0.01523 0.01523 C 55 1 0.00000 3.64051 3.64051 0.07004 0.01523 0.01523 NI 56 1 1.19841 -1.19841 -1.19841 0.00714 0.00714 0.00714 NI 57 1 -1.19841 -1.19841 -1.19841 0.00714 0.00714 0.00714 NI 58 1 -1.19841 1.19841 -1.19841 0.00714 0.00714 0.00714 NI 59 1 -3.48129 1.73954 0.00000 0.01158 0.01369 0.01598 NI 60 1 -1.19841 -1.19841 1.19841 0.00714 0.00714 0.00714 NI 61 1 -3.48129 -1.73954 0.00000 0.01158 0.01369 0.01598 NI 62 1 3.48129 0.00000 -1.73954 0.01158 0.01598 0.01369 NI 63 1 0.00000 -3.48129 -1.73954 0.01598 0.01158 0.01369 NI 64 1 -3.48129 0.00000 -1.73954 0.01158 0.01598 0.01369 NI 65 1 0.00000 3.48129 -1.73954 0.01598 0.01158 0.01369 NI 66 1 -1.73954 0.00000 -3.48129 0.01369 0.01598 0.01158 NI 67 1 -1.73954 -3.48129 0.00000 0.01369 0.01158 0.01598 NI 68 1 0.00000 -1.73954 -3.48129 0.01598 0.01369 0.01158 NI 69 1 -1.73954 3.48129 0.00000 0.01369 0.01158 0.01598 C 70 1 -2.28045 0.00000 0.00000 0.00567 0.00968 0.00968 C 71 1 0.00000 -2.28045 0.00000 0.00968 0.00567 0.00968 NI 72 1 1.73954 0.00000 -3.48129 0.01369 0.01598 0.01158 C 73 1 0.00000 0.00000 -2.28045 0.00968 0.00968 0.00567 NI 74 1 0.00000 1.73954 -3.48129 0.01598 0.01369 0.01158 C 75 1 1.48654 1.48654 -4.66773 0.06681 0.06681 0.07169 C 76 1 -1.48654 1.48654 -4.66773 0.06681 0.06681 0.07169 C 77 1 -1.48654 -1.48654 -4.66773 0.06681 0.06681 0.07169 C 78 1 1.48654 -1.48654 -4.66773 0.06681 0.06681 0.07169 C 79 1 3.64051 0.00000 -3.64051 0.01523 0.07004 0.01523 C 80 1 4.66773 1.48654 -1.48654 0.07169 0.06681 0.06681 C 81 1 -4.66773 1.48654 1.48654 0.07169 0.06681 0.06681 C 82 1 -4.66773 1.48654 -1.48654 0.07169 0.06681 0.06681 C 83 1 -4.66773 -1.48654 -1.48654 0.07169 0.06681 0.06681 C 84 1 -3.64051 -3.64051 0.00000 0.01523 0.01523 0.07004 C 85 1 1.48654 -4.66773 -1.48654 0.06681 0.07169 0.06681 C 86 1 -1.48654 -4.66773 -1.48654 0.06681 0.07169 0.06681 O 87 1 -1.96625 -5.59836 -1.96625 0.12546 0.13693 0.12546 C 88 1 0.00000 -3.64051 -3.64051 0.07004 0.01523 0.01523 O 89 1 0.00000 -4.45074 -4.45074 0.12462 0.01757 0.01757 O 90 1 1.96625 -5.59836 -1.96625 0.12546 0.13693 0.12546 O 91 1 -4.45074 -4.45074 0.00000 0.01757 0.01757 0.12462 O 92 1 -5.59836 -1.96625 -1.96625 0.13693 0.12546 0.12546 C 93 1 -3.64051 0.00000 -3.64051 0.01523 0.07004 0.01523 O 94 1 -4.45074 0.00000 -4.45074 0.01757 0.12462 0.01757 O 95 1 -5.59836 1.96625 -1.96625 0.13693 0.12546 0.12546 C 96 1 -3.64051 3.64051 0.00000 0.01523 0.01523 0.07004 O 97 1 -4.45074 4.45074 0.00000 0.01757 0.01757 0.12462 O 98 1 -5.59836 1.96625 1.96625 0.13693 0.12546 0.12546 C 99 1 1.48654 4.66773 -1.48654 0.06681 0.07169 0.06681 C100 1 -1.48654 4.66773 -1.48654 0.06681 0.07169 0.06681 O101 1 -1.96625 5.59836 -1.96625 0.12546 0.13693 0.12546 C102 1 0.00000 3.64051 -3.64051 0.07004 0.01523 0.01523 O103 1 0.00000 4.45074 -4.45074 0.12462 0.01757 0.01757 O104 1 1.96625 5.59836 -1.96625 0.12546 0.13693 0.12546 O105 1 5.59836 1.96625 -1.96625 0.13693 0.12546 0.12546 O106 1 4.45074 0.00000 -4.45074 0.01757 0.12462 0.01757 O107 1 1.96625 -1.96625 -5.59836 0.12546 0.12546 0.13693 O108 1 -1.96625 -1.96625 -5.59836 0.12546 0.12546 0.13693 O109 1 -1.96625 1.96625 -5.59836 0.12546 0.12546 0.13693 O110 1 1.96625 1.96625 -5.59836 0.12546 0.12546 0.13693 * Atom defining the asymmetric unit for the found symmetry group. AVERAGE DIFFERENCE ON X,Y,Z,D 0.04039 0.04629 0.04850 0.08644 MAXIMUM DIFFERENCE ON X,Y,Z,D 0.34446 0.31267 0.29907 0.55304 DUE TO THE ATOMS O 20 O 20 O 20 O 20 Bond lengths and bond angles after symmetrization NI 1 -NI 2 2.3968 NI 1 -NI 3 2.3968 NI 1 -NI 4 2.3968 NI 1 -NI 7 2.6345 NI 1 -NI 8 2.6345 NI 1 -NI 10 2.6345 NI 1 -NI 11 2.6345 NI 1 -NI 13 2.6345 NI 1 -NI 14 2.6345 NI 1 - C 35 2.0108 NI 1 - C 36 2.0108 NI 1 - C 37 2.0108 NI 5 -NI 2 2.6345 NI 5 -NI 8 2.4601 NI 5 -NI 12 2.4632 NI 5 - C 37 2.1138 NI 5 - C 38 1.9187 NI 5 - C 41 1.9187 NI 5 - C 50 1.9076 NI 5 -NI 56 2.6345 NI 5 -NI 62 2.4601 O 17 - C 38 1.1517 O 29 - C 50 1.1458 C 35 -NI 1 2.0108 C 35 -NI 3 2.0108 C 35 -NI 4 2.0108 C 35 -NI 10 2.1138 C 35 -NI 11 2.1138 C 35 -NI 58 2.0108 C 35 -NI 65 2.1138 C 35 -NI 69 2.1138 C 38 -NI 5 1.9187 C 38 - O 17 1.1517 C 38 -NI 62 1.9187 C 50 -NI 5 1.9076 C 50 -NI 12 1.9076 C 50 - O 29 1.1458 NI 2 -NI 1 -NI 3 90.000 NI 2 -NI 1 -NI 4 90.000 NI 2 -NI 1 -NI 7 101.853 NI 2 -NI 1 -NI 8 62.942 NI 2 -NI 1 -NI 10 150.059 NI 2 -NI 1 -NI 11 150.059 NI 2 -NI 1 -NI 13 101.853 NI 2 -NI 1 -NI 14 62.942 NI 2 -NI 1 - C 35 122.556 NI 2 -NI 1 - C 36 53.416 NI 2 -NI 1 - C 37 53.416 NI 3 -NI 1 -NI 4 90.000 NI 3 -NI 1 -NI 7 150.059 NI 3 -NI 1 -NI 8 150.059 NI 3 -NI 1 -NI 10 101.853 NI 3 -NI 1 -NI 11 62.942 NI 3 -NI 1 -NI 13 62.942 NI 3 -NI 1 -NI 14 101.853 NI 3 -NI 1 - C 35 53.416 NI 3 -NI 1 - C 36 53.416 NI 3 -NI 1 - C 37 122.556 NI 4 -NI 1 -NI 7 62.942 NI 4 -NI 1 -NI 8 101.853 NI 4 -NI 1 -NI 10 62.942 NI 4 -NI 1 -NI 11 101.853 NI 4 -NI 1 -NI 13 150.059 NI 4 -NI 1 -NI 14 150.059 NI 4 -NI 1 - C 35 53.416 NI 4 -NI 1 - C 36 122.556 NI 4 -NI 1 - C 37 53.416 NI 7 -NI 1 -NI 8 55.666 NI 7 -NI 1 -NI 10 55.743 NI 7 -NI 1 -NI 11 108.037 NI 7 -NI 1 -NI 13 138.260 NI 7 -NI 1 -NI 14 108.037 NI 7 -NI 1 - C 35 97.747 NI 7 -NI 1 - C 36 152.087 NI 7 -NI 1 - C 37 52.048 NI 8 -NI 1 -NI 10 108.037 NI 8 -NI 1 -NI 11 138.260 NI 8 -NI 1 -NI 13 108.037 NI 8 -NI 1 -NI 14 55.743 NI 8 -NI 1 - C 35 152.087 NI 8 -NI 1 - C 36 97.747 NI 8 -NI 1 - C 37 52.048 NI 10 -NI 1 -NI 11 55.666 NI 10 -NI 1 -NI 13 108.037 NI 10 -NI 1 -NI 14 138.260 NI 10 -NI 1 - C 35 52.048 NI 10 -NI 1 - C 36 152.087 NI 10 -NI 1 - C 37 97.747 NI 11 -NI 1 -NI 13 55.743 NI 11 -NI 1 -NI 14 108.037 NI 11 -NI 1 - C 35 52.048 NI 11 -NI 1 - C 36 97.747 NI 11 -NI 1 - C 37 152.087 NI 13 -NI 1 -NI 14 55.666 NI 13 -NI 1 - C 35 97.747 NI 13 -NI 1 - C 36 52.048 NI 13 -NI 1 - C 37 152.087 NI 14 -NI 1 - C 35 152.087 NI 14 -NI 1 - C 36 52.048 NI 14 -NI 1 - C 37 97.747 C 35 -NI 1 - C 36 106.632 C 35 -NI 1 - C 37 106.632 C 36 -NI 1 - C 37 106.632 NI 2 -NI 5 -NI 8 62.167 NI 2 -NI 5 -NI 12 62.128 NI 2 -NI 5 - C 37 48.599 NI 2 -NI 5 - C 38 149.449 NI 2 -NI 5 - C 41 98.993 NI 2 -NI 5 - C 50 106.082 NI 2 -NI 5 -NI 56 54.116 NI 2 -NI 5 -NI 62 100.161 NI 8 -NI 5 -NI 12 120.000 NI 8 -NI 5 - C 37 54.414 NI 8 -NI 5 - C 38 117.039 NI 8 -NI 5 - C 41 50.128 NI 8 -NI 5 - C 50 134.800 NI 8 -NI 5 -NI 56 100.161 NI 8 -NI 5 -NI 62 90.000 NI 12 -NI 5 - C 37 100.382 NI 12 -NI 5 - C 38 122.038 NI 12 -NI 5 - C 41 122.038 NI 12 -NI 5 - C 50 49.788 NI 12 -NI 5 -NI 56 62.128 NI 12 -NI 5 -NI 62 120.000 C 37 -NI 5 - C 38 104.051 C 37 -NI 5 - C 41 104.051 C 37 -NI 5 - C 50 150.170 C 37 -NI 5 -NI 56 48.599 C 37 -NI 5 -NI 62 54.414 C 38 -NI 5 - C 41 101.566 C 38 -NI 5 - C 50 94.576 C 38 -NI 5 -NI 56 98.993 C 38 -NI 5 -NI 62 50.128 C 41 -NI 5 - C 50 94.576 C 41 -NI 5 -NI 56 149.449 C 41 -NI 5 -NI 62 117.039 C 50 -NI 5 -NI 56 106.082 C 50 -NI 5 -NI 62 134.800 NI 56 -NI 5 -NI 62 62.167 NI 1 - C 35 -NI 3 73.167 NI 1 - C 35 -NI 4 73.167 NI 1 - C 35 -NI 10 79.352 NI 1 - C 35 -NI 11 79.352 NI 1 - C 35 -NI 58 114.888 NI 1 - C 35 -NI 65 142.768 NI 1 - C 35 -NI 69 142.768 NI 3 - C 35 -NI 4 114.888 NI 3 - C 35 -NI 10 142.768 NI 3 - C 35 -NI 11 79.352 NI 3 - C 35 -NI 58 73.167 NI 3 - C 35 -NI 65 142.768 NI 3 - C 35 -NI 69 79.352 NI 4 - C 35 -NI 10 79.352 NI 4 - C 35 -NI 11 142.768 NI 4 - C 35 -NI 58 73.167 NI 4 - C 35 -NI 65 79.352 NI 4 - C 35 -NI 69 142.768 NI 10 - C 35 -NI 11 71.171 NI 10 - C 35 -NI 58 142.768 NI 10 - C 35 -NI 65 71.171 NI 10 - C 35 -NI 69 110.764 NI 11 - C 35 -NI 58 142.768 NI 11 - C 35 -NI 65 110.764 NI 11 - C 35 -NI 69 71.171 NI 58 - C 35 -NI 65 79.352 NI 58 - C 35 -NI 69 79.352 NI 65 - C 35 -NI 69 71.171 NI 5 - C 38 - O 17 140.128 NI 5 - C 38 -NI 62 79.744 O 17 - C 38 -NI 62 140.128 NI 5 - C 50 -NI 12 80.425 NI 5 - C 50 - O 29 139.788 NI 12 - C 50 - O 29 139.788 Schoenflies symbol = Oh CSM = 1.6525 Molecular RMS = 0.1285 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 0.8034 0.3226 3) [C2 ] -x,-y,z 1.1703 0.4120 4) [C4 ] x,z,-y 1.5744 0.5163 5) [C2 ] x,-y,-z 0.7831 0.2685 6) [C2 ] -x,y,-z 1.2766 0.3546 7) [Cs ] x,y,-z 1.1703 0.4120 8) [Ci ] -x,-y,-z 0.0000 0.0000 9) [C3 ] z,x,y 0.8034 0.3226 10) [C3 ] -y,z,-x 1.4962 0.5366 11) [C2 ] z,-y,x 1.1323 0.3345 12) [C3 ] -y,-z,x 0.9649 0.3029 13) [C3 ] y,-z,-x 1.1581 0.3673 14) [S6 ] y,-z,x 1.4962 0.5366 15) [S6 ] -y,-z,-x 0.8034 0.3226 16) [C3 ] z,-x,-y 0.9649 0.3029 17) [C4 ] -y,x,z 1.6090 0.5479 18) [C3 ] -z,x,-y 1.1581 0.3673 19) [C3 ] -z,-x,y 1.4962 0.5366 20) [S6 ] -z,x,y 0.9649 0.3029 21) [S6 ] -z,-x,-y 0.8034 0.3226 22) [C2 ] -x,-z,-y 0.5664 0.2683 23) [C2 ] -z,-y,-x 0.4248 0.2292 24) [C2 ] -y,-x,-z 0.5817 0.2177 25) [C4 ] -z,y,x 1.5298 0.4785 26) [C2 ] y,x,-z 0.6971 0.2285 27) [C4 ] x,-z,y 1.5744 0.5163 28) [S6 ] -y,z,x 1.1581 0.3673 29) [S6 ] z,x,-y 1.4962 0.5366 30) [Cs ] x,-y,z 1.2766 0.3546 31) [S6 ] y,z,-x 0.9649 0.3029 32) [S6 ] z,-x,y 1.1581 0.3673 33) [Cs ] -x,y,z 0.7831 0.2685 34) [C4 ] y,-x,z 1.6090 0.5479 35) [C2 ] -x,z,y 0.3688 0.2018 36) [C4 ] z,y,-x 1.5298 0.4785 37) [Cs ] x,-z,-y 0.3688 0.2018 38) [S4 ] -z,-y,x 1.5298 0.4785 39) [S4 ] -y,x,-z 1.6090 0.5479 40) [S4 ] -x,z,-y 1.5744 0.5163 41) [S4 ] z,-y,-x 1.5298 0.4785 42) [Cs ] -y,-x,z 0.6971 0.2285 43) [Cs ] z,y,x 0.4248 0.2292 44) [Cs ] y,x,z 0.5817 0.2177 45) [Cs ] x,z,y 0.5664 0.2683 46) [S4 ] y,-x,-z 1.6090 0.5479 47) [S4 ] -x,-z,y 1.5744 0.5163 48) [Cs ] -z,y,-x 1.1323 0.3345