============ 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. C 1 1 0.23604 -1.07155 -6.48782 0.00000 0.00000 0.00000 C 2 1 -1.09393 -0.27566 -6.39968 0.00000 0.00000 0.00000 C 3 1 -0.89465 1.22234 -6.38349 0.00000 0.00000 0.00000 C 4 1 1.55428 -0.41573 -6.38022 0.00000 0.00000 0.00000 C 5 1 0.39326 1.86307 -6.27836 0.00000 0.00000 0.00000 C 6 1 1.70232 1.11545 -6.17142 0.00000 0.00000 0.00000 C 7 1 -0.01039 -2.52099 -5.98941 0.00000 0.00000 0.00000 C 8 1 -2.43800 -0.79772 -5.92377 0.00000 0.00000 0.00000 C 9 1 -1.90288 2.16584 -5.89193 0.00000 0.00000 0.00000 C 10 1 2.78586 -1.12987 -5.76116 0.00000 0.00000 0.00000 C 11 1 0.18033 3.20222 -5.72188 0.00000 0.00000 0.00000 C 12 1 -2.60631 -2.28407 -5.61696 0.00000 0.00000 0.00000 C 13 1 1.25513 -3.23243 -5.56952 0.00000 0.00000 0.00000 C 14 1 -1.25953 3.44154 -5.54472 0.00000 0.00000 0.00000 C 15 1 -1.32427 -3.10559 -5.50207 0.00000 0.00000 0.00000 C 16 1 2.85384 1.83493 -5.49180 0.00000 0.00000 0.00000 C 17 1 2.54303 -2.59171 -5.46439 0.00000 0.00000 0.00000 C 18 1 -3.53675 0.22897 -5.39543 0.00000 0.00000 0.00000 C 19 1 -3.22472 1.73838 -5.33950 0.00000 0.00000 0.00000 C 20 1 3.96757 -0.47294 -5.07011 0.00000 0.00000 0.00000 C 21 1 4.09318 1.04888 -5.07009 0.00000 0.00000 0.00000 C 22 1 1.23363 3.95637 -4.97557 0.00000 0.00000 0.00000 C 23 1 2.62396 3.29388 -4.89253 0.00000 0.00000 0.00000 C 24 1 -3.75264 -2.68500 -4.78361 0.00000 0.00000 0.00000 C 25 1 1.26842 -4.40575 -4.69117 0.00000 0.00000 0.00000 C 26 1 -1.81516 4.39899 -4.57320 0.00000 0.00000 0.00000 C 27 1 -1.30991 -4.38550 -4.55227 0.00000 0.00000 0.00000 C 28 1 3.35164 -3.36937 -4.52112 0.00000 0.00000 0.00000 C 29 1 -4.67204 -0.26325 -4.47592 0.00000 0.00000 0.00000 C 30 1 -3.90412 2.71902 -4.36308 0.00000 0.00000 0.00000 C 31 1 -4.71860 -1.73434 -4.21349 0.00000 0.00000 0.00000 C 32 1 0.03004 -5.00614 -4.10715 0.00000 0.00000 0.00000 C 33 1 2.59912 -4.55438 -4.08371 0.00000 0.00000 0.00000 C 34 1 4.98449 1.66166 -4.07041 0.00000 0.00000 0.00000 C 35 1 4.85080 -1.32059 -4.04938 0.00000 0.00000 0.00000 C 36 1 0.73257 5.02574 -3.98460 0.00000 0.00000 0.00000 C 37 1 -3.14942 4.05034 -3.91754 0.00000 0.00000 0.00000 C 38 1 -3.71810 -3.80757 -3.83467 0.00000 0.00000 0.00000 C 39 1 3.56991 3.83706 -3.80314 0.00000 0.00000 0.00000 C 40 1 4.48839 -2.78815 -3.74322 0.00000 0.00000 0.00000 C 41 1 -0.83044 5.20402 -3.72824 0.00000 0.00000 0.00000 C 42 1 -2.53084 -4.70024 -3.66519 0.00000 0.00000 0.00000 C 43 1 -5.02587 2.13154 -3.48255 0.00000 0.00000 0.00000 C 44 1 -5.40919 0.63843 -3.46479 0.00000 0.00000 0.00000 C 45 1 4.73052 2.96653 -3.44217 0.00000 0.00000 0.00000 C 46 1 5.73102 0.89330 -3.06335 0.00000 0.00000 0.00000 C 47 1 -5.34168 -2.31850 -3.02233 0.00000 0.00000 0.00000 C 48 1 5.71110 -0.59993 -2.99241 0.00000 0.00000 0.00000 C 49 1 1.75112 5.50305 -2.92935 0.00000 0.00000 0.00000 C 50 1 2.84234 -5.25230 -2.80972 0.00000 0.00000 0.00000 C 51 1 0.21200 -5.81042 -2.80459 0.00000 0.00000 0.00000 C 52 1 -4.72314 -3.60024 -2.78813 0.00000 0.00000 0.00000 C 53 1 3.16132 4.90220 -2.76518 0.00000 0.00000 0.00000 C 54 1 -3.56360 4.75184 -2.63617 0.00000 0.00000 0.00000 C 55 1 -1.30746 5.87425 -2.45200 0.00000 0.00000 0.00000 C 56 1 4.84869 -3.50371 -2.42610 0.00000 0.00000 0.00000 C 57 1 -2.45041 -5.49277 -2.34450 0.00000 0.00000 0.00000 C 58 1 -5.41095 2.92673 -2.27650 0.00000 0.00000 0.00000 C 59 1 -6.08106 0.00402 -2.16609 0.00000 0.00000 0.00000 C 60 1 5.40945 3.03011 -2.14472 0.00000 0.00000 0.00000 C 61 1 1.64179 -5.87804 -2.10343 0.00000 0.00000 0.00000 C 62 1 -1.06755 -6.07091 -1.98381 0.00000 0.00000 0.00000 C 63 1 -6.01607 -1.49720 -1.94778 0.00000 0.00000 0.00000 C 64 1 3.96078 -4.72436 -1.91413 0.00000 0.00000 0.00000 C 65 1 6.02798 1.74837 -1.91053 0.00000 0.00000 0.00000 C 66 1 -4.72108 4.15434 -1.86985 0.00000 0.00000 0.00000 C 67 1 -2.70294 5.72650 -1.78804 0.00000 0.00000 0.00000 C 68 1 1.19227 6.21178 -1.73749 0.00000 0.00000 0.00000 C 69 1 6.12010 -1.22900 -1.64490 0.00000 0.00000 0.00000 C 70 1 -0.24485 6.38123 -1.50446 0.00000 0.00000 0.00000 C 71 1 -4.67313 -4.28005 -1.43930 0.00000 0.00000 0.00000 C 72 1 5.70944 -2.69940 -1.43061 0.00000 0.00000 0.00000 C 73 1 3.89512 4.96709 -1.35175 0.00000 0.00000 0.00000 C 74 1 -3.53957 -5.26246 -1.20381 0.00000 0.00000 0.00000 C 75 1 -6.11528 2.34910 -1.12232 0.00000 0.00000 0.00000 C 76 1 5.01904 3.99269 -1.04699 0.00000 0.00000 0.00000 C 77 1 -6.45765 0.92141 -1.00494 0.00000 0.00000 0.00000 C 78 1 1.73619 -6.23040 -0.62950 0.00000 0.00000 0.00000 C 79 1 -6.15498 -2.24861 -0.59644 0.00000 0.00000 0.00000 C 80 1 -0.87287 -6.47712 -0.55824 0.00000 0.00000 0.00000 C 81 1 6.36199 1.20984 -0.53851 0.00000 0.00000 0.00000 C 82 1 1.91914 6.34616 -0.46648 0.00000 0.00000 0.00000 C 83 1 -4.91854 4.31838 -0.45056 0.00000 0.00000 0.00000 C 84 1 3.99232 -5.10799 -0.44533 0.00000 0.00000 0.00000 C 85 1 6.43661 -0.29938 -0.38946 0.00000 0.00000 0.00000 C 86 1 -5.52188 -3.56054 -0.35673 0.00000 0.00000 0.00000 C 87 1 -2.90505 5.89441 -0.33532 0.00000 0.00000 0.00000 C 88 1 3.24011 5.74598 -0.21332 0.00000 0.00000 0.00000 C 89 1 -0.44232 6.54527 -0.08517 0.00000 0.00000 0.00000 C 90 1 5.73036 -3.19206 -0.01922 0.00000 0.00000 0.00000 C 91 1 -5.73036 3.19206 0.01922 0.00000 0.00000 0.00000 C 92 1 0.44232 -6.54527 0.08517 0.00000 0.00000 0.00000 C 93 1 -3.24011 -5.74598 0.21332 0.00000 0.00000 0.00000 C 94 1 2.90505 -5.89441 0.33532 0.00000 0.00000 0.00000 C 95 1 5.52188 3.56054 0.35673 0.00000 0.00000 0.00000 C 96 1 -6.43661 0.29938 0.38946 0.00000 0.00000 0.00000 C 97 1 -3.99232 5.10799 0.44533 0.00000 0.00000 0.00000 C 98 1 4.91854 -4.31838 0.45056 0.00000 0.00000 0.00000 C 99 1 -1.91914 -6.34616 0.46648 0.00000 0.00000 0.00000 C100 1 -6.36199 -1.20984 0.53851 0.00000 0.00000 0.00000 C101 1 0.87287 6.47712 0.55824 0.00000 0.00000 0.00000 C102 1 6.15498 2.24861 0.59644 0.00000 0.00000 0.00000 C103 1 -1.73619 6.23040 0.62950 0.00000 0.00000 0.00000 C104 1 6.45765 -0.92141 1.00494 0.00000 0.00000 0.00000 C105 1 -5.01904 -3.99269 1.04699 0.00000 0.00000 0.00000 C106 1 6.11528 -2.34910 1.12232 0.00000 0.00000 0.00000 C107 1 3.53957 5.26246 1.20381 0.00000 0.00000 0.00000 C108 1 -3.89512 -4.96709 1.35175 0.00000 0.00000 0.00000 C109 1 -5.70944 2.69940 1.43061 0.00000 0.00000 0.00000 C110 1 4.67313 4.28005 1.43930 0.00000 0.00000 0.00000 C111 1 0.24485 -6.38123 1.50446 0.00000 0.00000 0.00000 C112 1 -6.12010 1.22900 1.64490 0.00000 0.00000 0.00000 C113 1 -1.19227 -6.21178 1.73749 0.00000 0.00000 0.00000 C114 1 2.70294 -5.72650 1.78804 0.00000 0.00000 0.00000 C115 1 4.72108 -4.15434 1.86985 0.00000 0.00000 0.00000 C116 1 -6.02798 -1.74837 1.91053 0.00000 0.00000 0.00000 C117 1 -3.96078 4.72436 1.91413 0.00000 0.00000 0.00000 C118 1 6.01607 1.49720 1.94778 0.00000 0.00000 0.00000 C119 1 1.06755 6.07091 1.98381 0.00000 0.00000 0.00000 C120 1 -1.64179 5.87804 2.10343 0.00000 0.00000 0.00000 C121 1 -5.40945 -3.03011 2.14472 0.00000 0.00000 0.00000 C122 1 6.08106 -0.00402 2.16609 0.00000 0.00000 0.00000 C123 1 5.41095 -2.92673 2.27650 0.00000 0.00000 0.00000 C124 1 2.45041 5.49277 2.34450 0.00000 0.00000 0.00000 C125 1 -4.84869 3.50371 2.42610 0.00000 0.00000 0.00000 C126 1 1.30746 -5.87425 2.45200 0.00000 0.00000 0.00000 C127 1 3.56360 -4.75184 2.63617 0.00000 0.00000 0.00000 C128 1 -3.16132 -4.90220 2.76519 0.00000 0.00000 0.00000 C129 1 4.72314 3.60024 2.78813 0.00000 0.00000 0.00000 C130 1 -0.21200 5.81042 2.80459 0.00000 0.00000 0.00000 C131 1 -2.84234 5.25230 2.80972 0.00000 0.00000 0.00000 C132 1 -1.75112 -5.50305 2.92935 0.00000 0.00000 0.00000 C133 1 -5.71110 0.59993 2.99241 0.00000 0.00000 0.00000 C134 1 5.34168 2.31850 3.02233 0.00000 0.00000 0.00000 C135 1 -5.73102 -0.89330 3.06335 0.00000 0.00000 0.00000 C136 1 -4.73052 -2.96653 3.44217 0.00000 0.00000 0.00000 C137 1 5.40919 -0.63843 3.46479 0.00000 0.00000 0.00000 C138 1 5.02587 -2.13154 3.48255 0.00000 0.00000 0.00000 C139 1 2.53084 4.70024 3.66519 0.00000 0.00000 0.00000 C140 1 0.83044 -5.20402 3.72824 0.00000 0.00000 0.00000 C141 1 -4.48839 2.78815 3.74322 0.00000 0.00000 0.00000 C142 1 -3.56991 -3.83706 3.80314 0.00000 0.00000 0.00000 C143 1 3.71810 3.80757 3.83467 0.00000 0.00000 0.00000 C144 1 3.14942 -4.05034 3.91754 0.00000 0.00000 0.00000 C145 1 -0.73257 -5.02574 3.98460 0.00000 0.00000 0.00000 C146 1 -4.85080 1.32059 4.04938 0.00000 0.00000 0.00000 C147 1 -4.98449 -1.66166 4.07041 0.00000 0.00000 0.00000 C148 1 -2.59912 4.55438 4.08371 0.00000 0.00000 0.00000 C149 1 -0.03004 5.00614 4.10715 0.00000 0.00000 0.00000 C150 1 4.71860 1.73434 4.21349 0.00000 0.00000 0.00000 C151 1 3.90412 -2.71902 4.36308 0.00000 0.00000 0.00000 C152 1 4.67204 0.26325 4.47592 0.00000 0.00000 0.00000 C153 1 -3.35164 3.36937 4.52112 0.00000 0.00000 0.00000 C154 1 1.30991 4.38550 4.55227 0.00000 0.00000 0.00000 C155 1 1.81516 -4.39899 4.57320 0.00000 0.00000 0.00000 C156 1 -1.26842 4.40575 4.69117 0.00000 0.00000 0.00000 C157 1 3.75264 2.68500 4.78361 0.00000 0.00000 0.00000 C158 1 -2.62396 -3.29388 4.89253 0.00000 0.00000 0.00000 C159 1 -1.23363 -3.95637 4.97557 0.00000 0.00000 0.00000 C160 1 -4.09318 -1.04888 5.07009 0.00000 0.00000 0.00000 C161 1 -3.96757 0.47294 5.07011 0.00000 0.00000 0.00000 C162 1 3.22472 -1.73838 5.33950 0.00000 0.00000 0.00000 C163 1 3.53675 -0.22897 5.39543 0.00000 0.00000 0.00000 C164 1 -2.54303 2.59171 5.46439 0.00000 0.00000 0.00000 C165 1 -2.85384 -1.83493 5.49180 0.00000 0.00000 0.00000 C166 1 1.32427 3.10559 5.50207 0.00000 0.00000 0.00000 C167 1 1.25953 -3.44154 5.54472 0.00000 0.00000 0.00000 C168 1 -1.25513 3.23243 5.56952 0.00000 0.00000 0.00000 C169 1 2.60631 2.28407 5.61696 0.00000 0.00000 0.00000 C170 1 -0.18033 -3.20222 5.72188 0.00000 0.00000 0.00000 C171 1 -2.78586 1.12987 5.76116 0.00000 0.00000 0.00000 C172 1 1.90288 -2.16584 5.89193 0.00000 0.00000 0.00000 C173 1 2.43800 0.79772 5.92377 0.00000 0.00000 0.00000 C174 1 0.01039 2.52099 5.98941 0.00000 0.00000 0.00000 C175 1 -1.70232 -1.11545 6.17142 0.00000 0.00000 0.00000 C176 1 -0.39326 -1.86307 6.27836 0.00000 0.00000 0.00000 C177 1 -1.55428 0.41573 6.38022 0.00000 0.00000 0.00000 C178 1 0.89465 -1.22234 6.38349 0.00000 0.00000 0.00000 C179 1 1.09393 0.27566 6.39968 0.00000 0.00000 0.00000 C180 1 -0.23604 1.07155 6.48782 0.00000 0.00000 0.00000 SYMMETRIZATION OF GROUP NR. 1 PRINCIPAL INERTIA MOMENTS and DEGENERATION DEGREE 61321.04 61321.03 61321.01 3 ORTHOGONALIZATION MATRIX 0.691241 -0.638217 -0.338918 -0.714297 -0.674463 -0.186763 -0.109393 0.371186 -0.922092 ATOM ORTHOGONAL COORDINATES VECTORS TO MAKE SYMMETRICAL THE GROUP C 1 3.04588 1.76580 5.55880 -0.07226 0.02597 -0.08697 C 2 1.58873 2.16253 5.91844 -0.03118 -0.01875 0.02731 C 3 0.76495 1.00682 6.43775 -0.03405 -0.00083 0.02101 C 4 3.50208 0.36176 5.55881 -0.04319 -0.06349 -0.08698 C 5 1.21065 -0.36491 6.43775 -0.02803 -0.01934 0.02100 C 6 2.55642 -0.81570 5.91844 -0.03626 -0.00315 0.02732 C 7 3.63168 2.82633 4.58817 0.03297 0.00208 -0.01169 C 8 0.83155 3.38583 5.43286 -0.04637 -0.00405 0.03897 C 9 -0.70074 0.99884 6.44499 -0.03016 0.00715 0.01376 C 10 4.59936 -0.15191 4.58818 0.02790 0.01769 -0.01170 C 11 0.02019 -1.21995 6.44499 -0.02019 -0.02352 0.01376 C 12 1.55984 4.45124 4.61665 -0.00229 -0.09192 -0.04017 C 13 4.81820 2.32380 3.79848 0.02221 0.01746 -0.01025 C 14 -1.18788 -0.38597 6.52798 0.00527 0.00171 -0.06922 C 15 2.93140 4.06811 4.06553 0.04222 0.02474 -0.01584 C 16 2.66288 -2.25042 5.43286 -0.03990 -0.02398 0.03897 C 17 5.26390 0.95208 3.79848 0.02823 -0.00107 -0.01025 C 18 -0.76227 3.37952 5.44697 -0.02291 0.00225 0.02486 C 19 -1.52887 2.12815 5.92153 -0.02868 0.01563 0.02422 C 20 4.76274 -1.56813 4.06554 0.04869 0.00481 -0.01585 C 21 3.87831 -2.68427 4.61666 -0.05588 0.07301 -0.04018 C 22 0.01403 -2.62035 5.92153 -0.01403 -0.02951 0.02422 C 23 1.36975 -3.18214 5.44696 -0.01721 -0.01529 0.02487 C 24 0.74089 5.38483 3.82481 -0.00999 -0.05784 -0.03658 C 25 5.27853 2.94162 2.55158 0.01360 0.02137 -0.00683 C 26 -2.51228 -0.81629 6.04832 -0.00788 -0.00256 -0.10257 C 27 3.43629 4.74372 2.71307 0.02261 0.01704 0.00080 C 28 5.99947 0.72283 2.55158 0.02356 -0.00930 -0.00682 C 29 -1.54452 4.35071 4.54058 -0.01303 0.00860 0.03589 C 30 -2.95528 1.76968 5.45951 -0.01835 0.02209 0.01232 C 31 -0.72677 5.32715 3.75764 -0.00412 -0.00016 0.03059 C 32 4.60776 4.12206 1.92567 0.01951 0.03129 0.00094 C 33 6.08734 1.97790 1.79071 -0.06432 -0.02090 -0.01446 C 34 3.76452 -3.92093 3.82481 -0.04208 0.04091 -0.03658 C 35 5.56830 -1.81795 2.71307 0.02831 -0.00050 0.00079 C 36 -1.35068 -3.16877 5.45952 -0.00186 -0.02866 0.01231 C 37 -3.43428 0.24947 5.46029 -0.02462 0.04881 0.01154 C 38 1.15959 5.94006 2.52933 0.02302 0.00867 0.01542 C 39 1.30774 -4.42764 4.54059 -0.00549 -0.01462 0.03589 C 40 6.15065 -0.62644 1.92567 0.03416 -0.01385 0.00094 C 41 -2.63176 -2.22044 5.46029 0.00878 -0.05396 0.01154 C 42 2.49255 5.66243 1.91183 0.02761 0.02182 0.01478 C 43 -3.65417 2.80273 4.55222 -0.01048 0.02569 0.02425 C 44 -2.97223 4.08026 4.02356 -0.00140 0.01258 0.02613 C 45 2.54325 -4.73694 3.75765 -0.00343 -0.00230 0.03058 C 46 4.42962 -4.12403 2.52934 0.02371 0.00652 0.01542 C 47 -1.18836 5.94374 2.51061 0.00574 0.00499 0.03414 C 48 5.34481 -3.11592 1.91184 0.03516 -0.00142 0.01478 C 49 -1.30888 -4.41533 4.55223 0.00662 -0.02694 0.02425 C 50 6.26911 2.03696 0.33031 -0.08430 -0.02739 -0.04139 C 51 4.80538 4.29127 0.40615 0.00605 0.03002 0.00664 C 52 -0.02214 6.32267 1.75123 0.02214 0.01031 0.02502 C 53 -0.00626 -5.04804 4.02356 0.00626 -0.01100 0.02613 C 54 -4.60256 -0.16713 4.58444 -0.02470 0.03292 -0.00796 C 55 -3.82179 -2.57011 4.58444 -0.00064 -0.04115 -0.00796 C 56 6.40999 -0.64718 0.40615 0.02253 -0.02074 0.00665 C 57 2.60635 5.89285 0.39106 0.01663 0.01844 0.02173 C 58 -4.83661 2.31622 3.77742 -0.00380 0.02504 0.01081 C 59 -3.47191 4.74551 2.66405 0.01302 0.01525 0.04981 C 60 2.53225 -5.50709 2.51061 0.00757 -0.00065 0.03415 C 61 5.59923 3.18464 -0.42189 -0.00262 0.05595 0.00910 C 62 3.80897 5.22765 -0.30740 0.01345 0.03346 0.01848 C 63 -2.54287 5.67084 1.89841 0.02271 0.01341 0.02821 C 64 6.40175 0.71472 -0.42189 0.03077 -0.04681 0.00910 C 65 3.69846 -5.12816 1.75124 0.02398 0.00467 0.02501 C 66 -5.28105 0.91952 3.78266 -0.01109 0.03149 0.00557 C 67 -4.91713 -1.59767 4.07002 0.10570 0.03434 -0.02033 C 68 -2.55145 -4.71675 3.77743 0.01163 -0.02249 0.01080 C 69 5.57232 -3.23545 0.39107 0.02429 -0.00514 0.02173 C 70 -3.73197 -3.84803 3.78266 0.00953 -0.03199 0.00557 C 71 -0.01085 6.49354 0.24968 0.01085 0.00955 0.03924 C 72 6.15426 -1.99040 -0.30740 0.03055 -0.01916 0.01848 C 73 -0.01948 -5.87993 2.66406 0.01948 -0.00469 0.04981 C 74 1.31989 6.30246 -0.45613 0.03265 0.02163 0.04333 C 75 -5.34599 2.99335 2.57580 0.05386 -0.03036 -0.03105 C 76 1.27601 -6.08247 1.89841 0.02625 0.00250 0.02821 C 77 -4.71126 4.17891 1.97508 0.08399 -0.02556 -0.04846 C 78 5.38982 3.07958 -1.92211 -0.00985 0.03775 -0.00451 C 79 -2.61733 6.02448 0.38863 -0.00565 -0.11318 0.02416 C 80 3.71964 5.09632 -1.79398 0.00279 0.02717 0.01774 C 81 3.80804 -5.25977 0.24968 0.01439 -0.00135 0.03924 C 82 -2.56554 -5.56396 2.57581 0.02572 0.05622 -0.03105 C 83 -6.00325 0.68486 2.55643 -0.01977 0.02867 -0.01168 C 84 6.17059 0.67662 -1.92211 0.01422 -0.03633 -0.00451 C 85 4.77231 -4.32299 -0.45613 0.03912 0.00170 0.04333 C 86 -1.42365 6.41234 -0.38863 0.07111 -0.08825 -0.02416 C 87 -5.65635 -1.83787 2.81491 0.05975 0.01942 -0.10105 C 88 -1.35519 -6.15001 1.97509 0.05293 0.07004 -0.04847 C 89 -4.45419 -4.08269 2.55644 0.00086 -0.03482 -0.01168 C 90 6.00480 -1.93666 -1.79399 0.01823 -0.02034 0.01774 C 91 -6.00480 1.93666 1.79399 -0.01823 0.02034 -0.01774 C 92 4.45419 4.08269 -2.55644 -0.00086 0.03482 0.01168 C 93 1.35519 6.15001 -1.97509 -0.05293 -0.07004 0.04847 C 94 5.65635 1.83787 -2.81491 -0.05975 -0.01942 0.10105 C 95 1.42365 -6.41234 0.38863 -0.07111 0.08825 0.02416 C 96 -4.77231 4.32299 0.45613 -0.03912 -0.00170 -0.04333 C 97 -6.17059 -0.67662 1.92211 -0.01422 0.03633 0.00451 C 98 6.00325 -0.68486 -2.55643 0.01977 -0.02867 0.01168 C 99 2.56554 5.56396 -2.57581 -0.02572 -0.05622 0.03105 C100 -3.80804 5.25977 -0.24968 -0.01439 0.00135 -0.03924 C101 -3.71964 -5.09632 1.79398 -0.00279 -0.02717 -0.01774 C102 2.61733 -6.02448 -0.38863 0.00565 0.11318 -0.02416 C103 -5.38982 -3.07958 1.92211 0.00985 -0.03775 0.00451 C104 4.71126 -4.17891 -1.97508 -0.08399 0.02556 0.04846 C105 -1.27601 6.08247 -1.89841 -0.02625 -0.00250 -0.02821 C106 5.34599 -2.99335 -2.57580 -0.05386 0.03036 0.03105 C107 -1.31989 -6.30246 0.45613 -0.03265 -0.02163 -0.04333 C108 0.01948 5.87993 -2.66406 -0.01948 0.00469 -0.04981 C109 -6.15426 1.99040 0.30740 -0.03055 0.01916 -0.01848 C110 0.01085 -6.49354 -0.24968 -0.01085 -0.00955 -0.03924 C111 3.73197 3.84803 -3.78266 -0.00953 0.03199 -0.00557 C112 -5.57232 3.23545 -0.39107 -0.02429 0.00514 -0.02173 C113 2.55145 4.71675 -3.77743 -0.01163 0.02249 -0.01080 C114 4.91713 1.59767 -4.07002 -0.10570 -0.03434 0.02033 C115 5.28105 -0.91952 -3.78266 0.01109 -0.03149 -0.00557 C116 -3.69846 5.12816 -1.75124 -0.02398 -0.00467 -0.02501 C117 -6.40175 -0.71472 0.42189 -0.03077 0.04681 -0.00910 C118 2.54287 -5.67084 -1.89841 -0.02271 -0.01341 -0.02821 C119 -3.80897 -5.22765 0.30740 -0.01345 -0.03346 -0.01848 C120 -5.59923 -3.18464 0.42189 0.00262 -0.05595 -0.00910 C121 -2.53225 5.50709 -2.51061 -0.00757 0.00065 -0.03415 C122 3.47191 -4.74551 -2.66405 -0.01302 -0.01525 -0.04981 C123 4.83661 -2.31622 -3.77742 0.00380 -0.02504 -0.01081 C124 -2.60635 -5.89285 -0.39106 -0.01663 -0.01844 -0.02173 C125 -6.40999 0.64718 -0.40615 -0.02253 0.02074 -0.00665 C126 3.82179 2.57011 -4.58444 0.00064 0.04115 0.00796 C127 4.60256 0.16713 -4.58444 0.02470 -0.03292 0.00796 C128 0.00626 5.04804 -4.02356 -0.00626 0.01100 -0.02613 C129 0.02214 -6.32267 -1.75123 -0.02214 -0.01031 -0.02502 C130 -4.80538 -4.29127 -0.40615 -0.00605 -0.03002 -0.00664 C131 -6.26911 -2.03696 -0.33031 0.08430 0.02739 0.04139 C132 1.30888 4.41533 -4.55223 -0.00662 0.02694 -0.02425 C133 -5.34481 3.11592 -1.91184 -0.03516 0.00142 -0.01478 C134 1.18836 -5.94374 -2.51061 -0.00574 -0.00499 -0.03414 C135 -4.42962 4.12403 -2.52934 -0.02371 -0.00652 -0.01542 C136 -2.54325 4.73694 -3.75765 0.00343 0.00230 -0.03058 C137 2.97223 -4.08026 -4.02356 0.00140 -0.01258 -0.02613 C138 3.65417 -2.80273 -4.55222 0.01048 -0.02569 -0.02425 C139 -2.49255 -5.66243 -1.91183 -0.02761 -0.02182 -0.01478 C140 2.63176 2.22044 -5.46029 -0.00878 0.05396 -0.01154 C141 -6.15065 0.62644 -1.92567 -0.03416 0.01385 -0.00094 C142 -1.30774 4.42764 -4.54059 0.00549 0.01462 -0.03589 C143 -1.15959 -5.94006 -2.52933 -0.02302 -0.00867 -0.01542 C144 3.43428 -0.24947 -5.46029 0.02462 -0.04881 -0.01154 C145 1.35068 3.16877 -5.45952 0.00186 0.02866 -0.01231 C146 -5.56830 1.81795 -2.71307 -0.02831 0.00050 -0.00079 C147 -3.76452 3.92093 -3.82481 0.04208 -0.04091 0.03658 C148 -6.08734 -1.97790 -1.79071 0.06432 0.02090 0.01446 C149 -4.60776 -4.12206 -1.92567 -0.01951 -0.03129 -0.00094 C150 0.72677 -5.32715 -3.75764 0.00412 0.00016 -0.03059 C151 2.95528 -1.76968 -5.45951 0.01835 -0.02209 -0.01232 C152 1.54452 -4.35071 -4.54058 0.01303 -0.00860 -0.03589 C153 -5.99947 -0.72283 -2.55158 -0.02356 0.00930 0.00682 C154 -3.43629 -4.74372 -2.71307 -0.02261 -0.01704 -0.00080 C155 2.51228 0.81629 -6.04832 0.00788 0.00256 0.10257 C156 -5.27853 -2.94162 -2.55158 -0.01360 -0.02137 0.00683 C157 -0.74089 -5.38483 -3.82481 0.00999 0.05784 0.03658 C158 -1.36975 3.18214 -5.44696 0.01721 0.01529 -0.02487 C159 -0.01403 2.62035 -5.92153 0.01403 0.02951 -0.02422 C160 -3.87831 2.68427 -4.61666 0.05588 -0.07301 0.04018 C161 -4.76274 1.56813 -4.06554 -0.04869 -0.00481 0.01585 C162 1.52887 -2.12815 -5.92153 0.02868 -0.01563 -0.02422 C163 0.76227 -3.37952 -5.44697 0.02291 -0.00225 -0.02486 C164 -5.26390 -0.95208 -3.79848 -0.02823 0.00107 0.01025 C165 -2.66288 2.25042 -5.43286 0.03990 0.02398 -0.03897 C166 -2.93140 -4.06811 -4.06553 -0.04222 -0.02474 0.01584 C167 1.18788 0.38597 -6.52798 -0.00527 -0.00171 0.06922 C168 -4.81820 -2.32380 -3.79847 -0.02221 -0.01746 0.01025 C169 -1.55984 -4.45124 -4.61665 0.00229 0.09192 0.04017 C170 -0.02019 1.21995 -6.44499 0.02019 0.02352 -0.01376 C171 -4.59936 0.15191 -4.58818 -0.02790 -0.01769 0.01170 C172 0.70074 -0.99884 -6.44499 0.03016 -0.00715 -0.01376 C173 -0.83155 -3.38583 -5.43286 0.04637 0.00405 -0.03897 C174 -3.63168 -2.82633 -4.58817 -0.03297 -0.00208 0.01169 C175 -2.55642 0.81570 -5.91844 0.03626 0.00315 -0.02732 C176 -1.21065 0.36491 -6.43775 0.02803 0.01934 -0.02100 C177 -3.50208 -0.36176 -5.55881 0.04319 0.06349 0.08698 C178 -0.76495 -1.00682 -6.43775 0.03405 0.00083 -0.02101 C179 -1.58873 -2.16253 -5.91844 0.03118 0.01875 -0.02731 C180 -3.04588 -1.76580 -5.55880 0.07226 -0.02597 0.08697 SYMMETRIZED ORTHOGONAL COORDINATES ATOMIC R.M.S. C 1 1 2.97363 1.79178 5.47183 0.03739 0.02894 0.04592 * C 2 1 1.55755 2.14378 5.94575 0.01701 0.02157 0.05015 * C 3 1 0.73089 1.00599 6.45876 0.01799 0.01805 0.03418 * C 4 1 3.45889 0.29828 5.47183 0.02389 0.04080 0.04592 C 5 1 1.18261 -0.38425 6.45876 0.01810 0.01795 0.03418 C 6 1 2.52016 -0.81885 5.94575 0.02465 0.01212 0.05015 C 7 1 3.66465 2.82842 4.57648 0.04554 0.01928 0.02871 C 8 1 0.78518 3.38178 5.47183 0.03581 0.03087 0.04592 C 9 1 -0.73089 1.00599 6.45876 0.01799 0.01805 0.03418 C 10 1 4.62726 -0.13421 4.57648 0.04339 0.02373 0.02871 C 11 1 0.00000 -1.24347 6.45876 0.01793 0.01812 0.03418 C 12 1 1.55755 4.35931 4.57648 0.01701 0.04644 0.02871 C 13 1 4.84041 2.34125 3.78823 0.02836 0.02059 0.02429 C 14 1 -1.18261 -0.38425 6.45876 0.01810 0.01795 0.03418 C 15 1 2.97363 4.09285 4.04969 0.03739 0.04934 0.02262 C 16 1 2.62298 -2.27440 5.47183 0.02235 0.04166 0.04592 C 17 1 5.29213 0.95101 3.78823 0.02989 0.01829 0.02429 C 18 1 -0.78518 3.38178 5.47183 0.03581 0.03087 0.04592 C 19 1 -1.55755 2.14378 5.94575 0.01701 0.02157 0.05015 C 20 1 4.81143 -1.56333 4.04969 0.05721 0.02365 0.02262 C 21 1 3.82242 -2.61126 4.57648 0.02792 0.04082 0.02871 C 22 1 0.00000 -2.64986 5.94575 0.00962 0.02573 0.05015 C 23 1 1.35254 -3.19743 5.47183 0.04287 0.01995 0.04592 C 24 1 0.73089 5.32699 3.78823 0.01799 0.03007 0.02429 C 25 1 5.29213 2.96299 2.54476 0.02989 0.02167 0.02133 C 26 1 -2.52016 -0.81885 5.94575 0.02465 0.01212 0.05015 C 27 1 3.45889 4.76076 2.71386 0.02389 0.02946 0.05390 C 28 1 6.02303 0.71353 2.54476 0.03228 0.01791 0.02133 C 29 1 -1.55755 4.35931 4.57648 0.01701 0.04644 0.02871 C 30 1 -2.97363 1.79178 5.47183 0.03739 0.02894 0.04592 C 31 1 -0.73089 5.32699 3.78823 0.01799 0.03007 0.02429 C 32 1 4.62726 4.15335 1.92662 0.04339 0.02734 0.02530 C 33 1 6.02303 1.95700 1.77625 0.03228 0.01994 0.01945 C 34 1 3.72243 -3.88002 3.78823 0.02443 0.02513 0.02429 C 35 1 5.59661 -1.81845 2.71386 0.03329 0.01818 0.05390 C 36 1 -1.35254 -3.19743 5.47183 0.04287 0.01995 0.04592 C 37 1 -3.45889 0.29828 5.47183 0.02389 0.04080 0.04592 C 38 1 1.18261 5.94873 2.54476 0.01810 0.03218 0.02133 C 39 1 1.30226 -4.44226 4.57648 0.03300 0.03683 0.02871 C 40 1 6.18481 -0.64029 1.92662 0.04349 0.02717 0.02530 C 41 1 -2.62298 -2.27440 5.47183 0.02235 0.04166 0.04592 C 42 1 2.52016 5.68424 1.92662 0.02465 0.04496 0.02530 C 43 1 -3.66465 2.82842 4.57648 0.04554 0.01928 0.02871 C 44 1 -2.97363 4.09285 4.04969 0.03739 0.04934 0.02262 C 45 1 2.53982 -4.73924 3.78823 0.02126 0.02786 0.02429 C 46 1 4.45333 -4.11750 2.54476 0.02631 0.02590 0.02133 C 47 1 -1.18261 5.94873 2.54476 0.01810 0.03218 0.02133 C 48 1 5.37997 -3.11733 1.92662 0.03322 0.03907 0.02530 C 49 1 -1.30226 -4.44226 4.57648 0.03300 0.03683 0.02871 C 50 1 6.18481 2.00957 0.28892 0.04349 0.01680 0.03311 C 51 1 4.81143 4.32129 0.41279 0.05721 0.02331 0.02296 C 52 1 0.00000 6.33298 1.77625 0.01793 0.03344 0.01945 C 53 1 0.00000 -5.05904 4.04969 0.01545 0.05995 0.02262 C 54 1 -4.62726 -0.13421 4.57648 0.04339 0.02373 0.02871 C 55 1 -3.82242 -2.61126 4.57648 0.02792 0.04082 0.02871 C 56 1 6.43252 -0.66791 0.41279 0.05313 0.03153 0.02296 C 57 1 2.62298 5.91130 0.41279 0.02235 0.05759 0.02296 C 58 1 -4.84041 2.34125 3.78823 0.02836 0.02059 0.02429 C 59 1 -3.45889 4.76076 2.71386 0.02389 0.02946 0.05390 C 60 1 2.53982 -5.50775 2.54476 0.02126 0.03018 0.02133 C 61 1 5.59661 3.24059 -0.41279 0.03329 0.05204 0.02296 C 62 1 3.82242 5.26111 -0.28892 0.02792 0.03734 0.03311 C 63 1 -2.52016 5.68424 1.92662 0.02465 0.04496 0.02530 C 64 1 6.43252 0.66791 -0.41279 0.05313 0.03153 0.02296 C 65 1 3.72243 -5.12349 1.77625 0.02443 0.02903 0.01945 C 66 1 -5.29213 0.95101 3.78823 0.02989 0.01829 0.02429 C 67 1 -4.81143 -1.56333 4.04969 0.05721 0.02365 0.02262 C 68 1 -2.53982 -4.73924 3.78823 0.02126 0.02786 0.02429 C 69 1 5.59661 -3.24059 0.41279 0.03329 0.05204 0.02296 C 70 1 -3.72243 -3.88002 3.78823 0.02443 0.02513 0.02429 C 71 1 0.00000 6.50310 0.28892 0.00962 0.04562 0.03311 C 72 1 6.18481 -2.00957 -0.28892 0.04349 0.01680 0.03311 C 73 1 0.00000 -5.88462 2.71386 0.01545 0.03464 0.05390 C 74 1 1.35254 6.32409 -0.41279 0.04287 0.04449 0.02296 C 75 1 -5.29213 2.96299 2.54476 0.02989 0.02167 0.02133 C 76 1 1.30226 -6.07997 1.92662 0.03300 0.03925 0.02530 C 77 1 -4.62726 4.15335 1.92662 0.04339 0.02734 0.02530 C 78 1 5.37997 3.11733 -1.92662 0.03322 0.03907 0.02530 C 79 1 -2.62298 5.91130 0.41279 0.02235 0.05759 0.02296 C 80 1 3.72243 5.12349 -1.77625 0.02443 0.02903 0.01945 C 81 1 3.82242 -5.26111 0.28892 0.02792 0.03734 0.03311 C 82 1 -2.53982 -5.50775 2.54476 0.02126 0.03018 0.02133 C 83 1 -6.02303 0.71353 2.54476 0.03228 0.01791 0.02133 C 84 1 6.18481 0.64029 -1.92662 0.04349 0.02717 0.02530 C 85 1 4.81143 -4.32129 -0.41279 0.05721 0.02331 0.02296 C 86 1 -1.35254 6.32409 -0.41279 0.04287 0.04449 0.02296 C 87 1 -5.59661 -1.81845 2.71386 0.03329 0.01818 0.05390 C 88 1 -1.30226 -6.07997 1.92662 0.03300 0.03925 0.02530 C 89 1 -4.45333 -4.11750 2.54476 0.02631 0.02590 0.02133 C 90 1 6.02303 -1.95700 -1.77625 0.03228 0.01994 0.01945 C 91 1 -6.02303 1.95700 1.77625 0.03228 0.01994 0.01945 C 92 1 4.45333 4.11750 -2.54476 0.02631 0.02590 0.02133 C 93 1 1.30226 6.07997 -1.92662 0.03300 0.03925 0.02530 C 94 1 5.59661 1.81845 -2.71386 0.03329 0.01818 0.05390 C 95 1 1.35254 -6.32409 0.41279 0.04287 0.04449 0.02296 C 96 1 -4.81143 4.32129 0.41279 0.05721 0.02331 0.02296 C 97 1 -6.18481 -0.64029 1.92662 0.04349 0.02717 0.02530 C 98 1 6.02303 -0.71353 -2.54476 0.03228 0.01791 0.02133 C 99 1 2.53982 5.50775 -2.54476 0.02126 0.03018 0.02133 C100 1 -3.82242 5.26111 -0.28892 0.02792 0.03734 0.03311 C101 1 -3.72243 -5.12349 1.77625 0.02443 0.02903 0.01945 C102 1 2.62298 -5.91130 -0.41279 0.02235 0.05759 0.02296 C103 1 -5.37997 -3.11733 1.92662 0.03322 0.03907 0.02530 C104 1 4.62726 -4.15335 -1.92662 0.04339 0.02734 0.02530 C105 1 -1.30226 6.07997 -1.92662 0.03300 0.03925 0.02530 C106 1 5.29213 -2.96299 -2.54476 0.02989 0.02167 0.02133 C107 1 -1.35254 -6.32409 0.41279 0.04287 0.04449 0.02296 C108 1 0.00000 5.88462 -2.71386 0.01545 0.03464 0.05390 C109 1 -6.18481 2.00957 0.28892 0.04349 0.01680 0.03311 C110 1 0.00000 -6.50310 -0.28892 0.00962 0.04562 0.03311 C111 1 3.72243 3.88002 -3.78823 0.02443 0.02513 0.02429 C112 1 -5.59661 3.24059 -0.41279 0.03329 0.05204 0.02296 C113 1 2.53982 4.73924 -3.78823 0.02126 0.02786 0.02429 C114 1 4.81143 1.56333 -4.04969 0.05721 0.02365 0.02262 C115 1 5.29213 -0.95101 -3.78823 0.02989 0.01829 0.02429 C116 1 -3.72243 5.12349 -1.77625 0.02443 0.02903 0.01945 C117 1 -6.43252 -0.66791 0.41279 0.05313 0.03153 0.02296 C118 1 2.52016 -5.68424 -1.92662 0.02465 0.04496 0.02530 C119 1 -3.82242 -5.26111 0.28892 0.02792 0.03734 0.03311 C120 1 -5.59661 -3.24059 0.41279 0.03329 0.05204 0.02296 C121 1 -2.53982 5.50775 -2.54476 0.02126 0.03018 0.02133 C122 1 3.45889 -4.76076 -2.71386 0.02389 0.02946 0.05390 C123 1 4.84041 -2.34125 -3.78823 0.02836 0.02059 0.02429 C124 1 -2.62298 -5.91130 -0.41279 0.02235 0.05759 0.02296 C125 1 -6.43252 0.66791 -0.41279 0.05313 0.03153 0.02296 C126 1 3.82242 2.61126 -4.57648 0.02792 0.04082 0.02871 C127 1 4.62726 0.13421 -4.57648 0.04339 0.02373 0.02871 C128 1 0.00000 5.05904 -4.04969 0.01545 0.05995 0.02262 C129 1 0.00000 -6.33298 -1.77625 0.01793 0.03344 0.01945 C130 1 -4.81143 -4.32129 -0.41279 0.05721 0.02331 0.02296 C131 1 -6.18481 -2.00957 -0.28892 0.04349 0.01680 0.03311 C132 1 1.30226 4.44226 -4.57648 0.03300 0.03683 0.02871 C133 1 -5.37997 3.11733 -1.92662 0.03322 0.03907 0.02530 C134 1 1.18261 -5.94873 -2.54476 0.01810 0.03218 0.02133 C135 1 -4.45333 4.11750 -2.54476 0.02631 0.02590 0.02133 C136 1 -2.53982 4.73924 -3.78823 0.02126 0.02786 0.02429 C137 1 2.97363 -4.09285 -4.04969 0.03739 0.04934 0.02262 C138 1 3.66465 -2.82842 -4.57648 0.04554 0.01928 0.02871 C139 1 -2.52016 -5.68424 -1.92662 0.02465 0.04496 0.02530 C140 1 2.62298 2.27440 -5.47183 0.02235 0.04166 0.04592 C141 1 -6.18481 0.64029 -1.92662 0.04349 0.02717 0.02530 C142 1 -1.30226 4.44226 -4.57648 0.03300 0.03683 0.02871 C143 1 -1.18261 -5.94873 -2.54476 0.01810 0.03218 0.02133 C144 1 3.45889 -0.29828 -5.47183 0.02389 0.04080 0.04592 C145 1 1.35254 3.19743 -5.47183 0.04287 0.01995 0.04592 C146 1 -5.59661 1.81845 -2.71386 0.03329 0.01818 0.05390 C147 1 -3.72243 3.88002 -3.78823 0.02443 0.02513 0.02429 C148 1 -6.02303 -1.95700 -1.77625 0.03228 0.01994 0.01945 C149 1 -4.62726 -4.15335 -1.92662 0.04339 0.02734 0.02530 C150 1 0.73089 -5.32699 -3.78823 0.01799 0.03007 0.02429 C151 1 2.97363 -1.79178 -5.47183 0.03739 0.02894 0.04592 C152 1 1.55755 -4.35931 -4.57648 0.01701 0.04644 0.02871 C153 1 -6.02303 -0.71353 -2.54476 0.03228 0.01791 0.02133 C154 1 -3.45889 -4.76076 -2.71386 0.02389 0.02946 0.05390 C155 1 2.52016 0.81885 -5.94575 0.02465 0.01212 0.05015 C156 1 -5.29213 -2.96299 -2.54476 0.02989 0.02167 0.02133 C157 1 -0.73089 -5.32699 -3.78823 0.01799 0.03007 0.02429 C158 1 -1.35254 3.19743 -5.47183 0.04287 0.01995 0.04592 C159 1 0.00000 2.64986 -5.94575 0.00962 0.02573 0.05015 C160 1 -3.82242 2.61126 -4.57648 0.02792 0.04082 0.02871 C161 1 -4.81143 1.56333 -4.04969 0.05721 0.02365 0.02262 C162 1 1.55755 -2.14378 -5.94575 0.01701 0.02157 0.05015 C163 1 0.78518 -3.38178 -5.47183 0.03581 0.03087 0.04592 C164 1 -5.29213 -0.95101 -3.78823 0.02989 0.01829 0.02429 C165 1 -2.62298 2.27440 -5.47183 0.02235 0.04166 0.04592 C166 1 -2.97363 -4.09285 -4.04969 0.03739 0.04934 0.02262 C167 1 1.18261 0.38425 -6.45876 0.01810 0.01795 0.03418 C168 1 -4.84041 -2.34125 -3.78823 0.02836 0.02059 0.02429 C169 1 -1.55755 -4.35931 -4.57648 0.01701 0.04644 0.02871 C170 1 0.00000 1.24347 -6.45876 0.01793 0.01812 0.03418 C171 1 -4.62726 0.13421 -4.57648 0.04339 0.02373 0.02871 C172 1 0.73089 -1.00599 -6.45876 0.01799 0.01805 0.03418 C173 1 -0.78518 -3.38178 -5.47183 0.03581 0.03087 0.04592 C174 1 -3.66465 -2.82842 -4.57648 0.04554 0.01928 0.02871 C175 1 -2.52016 0.81885 -5.94575 0.02465 0.01212 0.05015 C176 1 -1.18261 0.38425 -6.45876 0.01810 0.01795 0.03418 C177 1 -3.45889 -0.29828 -5.47183 0.02389 0.04080 0.04592 C178 1 -0.73089 -1.00599 -6.45876 0.01799 0.01805 0.03418 C179 1 -1.55755 -2.14378 -5.94575 0.01701 0.02157 0.05015 C180 1 -2.97363 -1.79178 -5.47183 0.03739 0.02894 0.04592 * Atom defining the asymmetric unit for the found symmetry group. AVERAGE DIFFERENCE ON X,Y,Z,D 0.02517 0.02391 0.02541 0.04990 MAXIMUM DIFFERENCE ON X,Y,Z,D 0.10570 0.11318 0.10257 0.11898 DUE TO THE ATOMS C114 C 79 C 26 C 87 Bond lengths and bond angles after symmetrization C 1 -C 2 1.5342 C 1 -C 4 1.5704 C 1 -C 7 1.5342 C 2 -C 1 1.5342 C 2 -C 3 1.4970 C 2 -C 8 1.5342 C 3 -C 2 1.4970 C 3 -C 5 1.4618 C 3 -C 9 1.4618 C 2 -C 1 -C 4 120.227 C 2 -C 1 -C 7 116.166 C 4 -C 1 -C 7 120.227 C 1 -C 2 -C 3 116.178 C 1 -C 2 -C 8 123.669 C 3 -C 2 -C 8 116.178 C 2 -C 3 -C 5 123.518 C 2 -C 3 -C 9 123.518 C 5 -C 3 -C 9 108.000 Schoenflies symbol = Ih CSM = 0.3144 Molecular RMS = 0.0561 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 = 0.31 MAX. DIFF. (Angstrom)=0.1190 TYPE C5 0.3090169944 -0.9510565163 0.0000000000 0.9510565163 0.3090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 3 CSM = 0.31 MAX. DIFF. (Angstrom)=0.1190 TYPE C5 -0.8090169944 -0.5877852523 0.0000000000 0.5877852523 -0.8090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 4 CSM = 0.31 MAX. DIFF. (Angstrom)=0.1190 TYPE C5 -0.8090169944 0.5877852523 0.0000000000 -0.5877852523 -0.8090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 5 CSM = 0.31 MAX. DIFF. (Angstrom)=0.1190 TYPE C5 0.3090169944 0.9510565163 0.0000000000 -0.9510565163 0.3090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 6 CSM = 0.20 MAX. DIFF. (Angstrom)=0.0829 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)=0.0000 TYPE Ci -1.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 8 CSM = 0.31 MAX. DIFF. (Angstrom)=0.1172 TYPE C5 0.3090169944 -0.4253254042 0.8506508083 0.4253254042 0.8618033988 0.2763932023 -0.8506508083 0.2763932023 0.4472135955 9 CSM = 0.20 MAX. DIFF. (Angstrom)=0.0829 TYPE C2 0.3090169944 0.9510565163 0.0000000000 0.9510565163 -0.3090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 10 CSM = 0.31 MAX. DIFF. (Angstrom)=0.1190 TYPE S10 -0.3090169944 0.9510565163 0.0000000000 -0.9510565163 -0.3090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 11 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0049 TYPE C3 -0.3090169944 -0.9510565163 0.0000000000 0.4253254042 -0.1381966012 0.8944271910 -0.8506508083 0.2763932023 0.4472135955 12 CSM = 0.20 MAX. DIFF. (Angstrom)=0.0835 TYPE C2 -0.8090169944 0.5877852523 0.0000000000 0.5877852523 0.8090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 13 CSM = 0.31 MAX. DIFF. (Angstrom)=0.1190 TYPE S10 0.8090169944 0.5877852523 0.0000000000 -0.5877852523 0.8090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 14 CSM = 0.20 MAX. DIFF. (Angstrom)=0.0859 TYPE C2 -0.5000000000 -0.1624598481 -0.8506508083 -0.1624598482 -0.9472135955 0.2763932022 -0.8506508083 0.2763932023 0.4472135955 15 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C2 -0.8090169944 -0.5877852523 0.0000000000 -0.5877852523 0.8090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 16 CSM = 0.31 MAX. DIFF. (Angstrom)=0.1190 TYPE S10 0.8090169944 -0.5877852523 0.0000000000 0.5877852523 0.8090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 17 CSM = 0.26 MAX. DIFF. (Angstrom)=0.1046 TYPE C3 0.0000000000 0.8506508084 -0.5257311121 -0.5257311122 -0.4472135955 -0.7236067978 -0.8506508083 0.2763932023 0.4472135955 18 CSM = 0.20 MAX. DIFF. (Angstrom)=0.0835 TYPE C2 0.3090169944 -0.9510565163 0.0000000000 -0.9510565163 -0.3090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 19 CSM = 0.31 MAX. DIFF. (Angstrom)=0.1190 TYPE S10 -0.3090169944 -0.9510565163 0.0000000000 0.9510565163 -0.3090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 20 CSM = 0.31 MAX. DIFF. (Angstrom)=0.1181 TYPE C5 0.5000000000 0.6881909602 0.5257311121 -0.1624598481 0.6708203933 -0.7236067977 -0.8506508083 0.2763932023 0.4472135955 21 CSM = 0.20 MAX. DIFF. (Angstrom)=0.0829 TYPE Cs -1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 22 CSM = 0.20 MAX. DIFF. (Angstrom)=0.0829 TYPE Cs -0.3090169944 -0.9510565163 0.0000000000 -0.9510565163 0.3090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 23 CSM = 0.20 MAX. DIFF. (Angstrom)=0.0835 TYPE Cs 0.8090169944 -0.5877852523 0.0000000000 -0.5877852523 -0.8090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 24 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE Cs 0.8090169944 0.5877852523 0.0000000000 0.5877852523 -0.8090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 25 CSM = 0.20 MAX. DIFF. (Angstrom)=0.0835 TYPE Cs -0.3090169944 0.9510565163 0.0000000000 0.9510565163 0.3090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 26 CSM = 0.20 MAX. DIFF. (Angstrom)=0.0835 TYPE C2 0.3090169944 -0.4253254042 0.8506508083 -0.4253254042 -0.8618033988 -0.2763932023 0.8506508083 -0.2763932023 -0.4472135955 27 CSM = 0.31 MAX. DIFF. (Angstrom)=0.1190 TYPE C5 0.5000000000 0.6881909602 0.5257311121 0.1624598481 -0.6708203933 0.7236067977 0.8506508083 -0.2763932023 -0.4472135955 28 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0049 TYPE C3 0.0000000000 0.8506508084 -0.5257311121 0.5257311122 0.4472135955 0.7236067978 0.8506508083 -0.2763932023 -0.4472135955 29 CSM = 0.26 MAX. DIFF. (Angstrom)=0.1083 TYPE C3 -0.5000000000 -0.1624598481 -0.8506508083 0.1624598482 0.9472135955 -0.2763932022 0.8506508083 -0.2763932023 -0.4472135955 30 CSM = 0.31 MAX. DIFF. (Angstrom)=0.1172 TYPE C5 -0.3090169944 -0.9510565163 0.0000000000 -0.4253254042 0.1381966012 -0.8944271910 0.8506508083 -0.2763932023 -0.4472135955 31 CSM = 0.31 MAX. DIFF. (Angstrom)=0.1172 TYPE S10 -0.3090169944 0.4253254042 -0.8506508083 -0.4253254042 -0.8618033988 -0.2763932023 0.8506508083 -0.2763932023 -0.4472135955 32 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0049 TYPE S6 0.3090169944 0.9510565163 0.0000000000 -0.4253254042 0.1381966012 -0.8944271910 0.8506508083 -0.2763932023 -0.4472135955 33 CSM = 0.20 MAX. DIFF. (Angstrom)=0.0859 TYPE Cs 0.5000000000 0.1624598481 0.8506508083 0.1624598482 0.9472135955 -0.2763932022 0.8506508083 -0.2763932023 -0.4472135955 34 CSM = 0.26 MAX. DIFF. (Angstrom)=0.1046 TYPE S6 0.0000000000 -0.8506508084 0.5257311121 0.5257311122 0.4472135955 0.7236067978 0.8506508083 -0.2763932023 -0.4472135955 35 CSM = 0.31 MAX. DIFF. (Angstrom)=0.1181 TYPE S10 -0.5000000000 -0.6881909602 -0.5257311121 0.1624598481 -0.6708203933 0.7236067977 0.8506508083 -0.2763932023 -0.4472135955 36 CSM = 0.20 MAX. DIFF. (Angstrom)=0.0835 TYPE Cs -0.3090169944 0.4253254042 -0.8506508083 0.4253254042 0.8618033988 0.2763932023 -0.8506508083 0.2763932023 0.4472135955 37 CSM = 0.31 MAX. DIFF. (Angstrom)=0.1190 TYPE S10 -0.5000000000 -0.6881909602 -0.5257311121 -0.1624598481 0.6708203933 -0.7236067977 -0.8506508083 0.2763932023 0.4472135955 38 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0049 TYPE S6 0.0000000000 -0.8506508084 0.5257311121 -0.5257311122 -0.4472135955 -0.7236067978 -0.8506508083 0.2763932023 0.4472135955 39 CSM = 0.26 MAX. DIFF. (Angstrom)=0.1083 TYPE S6 0.5000000000 0.1624598481 0.8506508083 -0.1624598482 -0.9472135955 0.2763932022 -0.8506508083 0.2763932023 0.4472135955 40 CSM = 0.31 MAX. DIFF. (Angstrom)=0.1172 TYPE S10 0.3090169944 0.9510565163 0.0000000000 0.4253254042 -0.1381966012 0.8944271910 -0.8506508083 0.2763932023 0.4472135955 41 CSM = 0.26 MAX. DIFF. (Angstrom)=0.1084 TYPE C3 -0.3090169944 -0.4253254042 0.8506508083 0.9510565163 -0.1381966012 0.2763932023 0.0000000000 0.8944271910 0.4472135955 42 CSM = 0.20 MAX. DIFF. (Angstrom)=0.0848 TYPE C2 -1.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.4472135955 0.8944271910 0.0000000000 0.8944271910 0.4472135955 43 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0049 TYPE C3 -0.3090169943 0.4253254042 -0.8506508083 -0.9510565163 -0.1381966011 0.2763932022 0.0000000000 0.8944271910 0.4472135955 44 CSM = 0.31 MAX. DIFF. (Angstrom)=0.1181 TYPE C5 0.8090169944 0.2628655560 -0.5257311121 -0.5877852523 0.3618033989 -0.7236067978 0.0000000000 0.8944271910 0.4472135955 45 CSM = 0.31 MAX. DIFF. (Angstrom)=0.1190 TYPE C5 0.8090169943 -0.2628655561 0.5257311121 0.5877852523 0.3618033989 -0.7236067977 0.0000000000 0.8944271910 0.4472135955 46 CSM = 0.31 MAX. DIFF. (Angstrom)=0.1172 TYPE C5 -0.3090169944 -0.4253254042 0.8506508083 -0.9510565163 0.1381966012 -0.2763932023 0.0000000000 -0.8944271910 -0.4472135955 47 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0049 TYPE C3 0.8090169943 -0.2628655561 0.5257311121 -0.5877852523 -0.3618033989 0.7236067977 0.0000000000 -0.8944271910 -0.4472135955 48 CSM = 0.26 MAX. DIFF. (Angstrom)=0.1121 TYPE C3 0.8090169944 0.2628655560 -0.5257311121 0.5877852523 -0.3618033989 0.7236067978 0.0000000000 -0.8944271910 -0.4472135955 49 CSM = 0.31 MAX. DIFF. (Angstrom)=0.1181 TYPE C5 -0.3090169943 0.4253254042 -0.8506508083 0.9510565163 0.1381966011 -0.2763932022 0.0000000000 -0.8944271910 -0.4472135955 50 CSM = 0.20 MAX. DIFF. (Angstrom)=0.0816 TYPE C2 -1.0000000000 0.0000000000 0.0000000000 0.0000000000 0.4472135955 -0.8944271910 0.0000000000 -0.8944271910 -0.4472135955 51 CSM = 0.26 MAX. DIFF. (Angstrom)=0.1084 TYPE S6 0.3090169944 0.4253254042 -0.8506508083 -0.9510565163 0.1381966012 -0.2763932023 0.0000000000 -0.8944271910 -0.4472135955 52 CSM = 0.20 MAX. DIFF. (Angstrom)=0.0848 TYPE Cs 1.0000000000 0.0000000000 0.0000000000 0.0000000000 0.4472135955 -0.8944271910 0.0000000000 -0.8944271910 -0.4472135955 53 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0049 TYPE S6 0.3090169943 -0.4253254042 0.8506508083 0.9510565163 0.1381966011 -0.2763932022 0.0000000000 -0.8944271910 -0.4472135955 54 CSM = 0.31 MAX. DIFF. (Angstrom)=0.1181 TYPE S10 -0.8090169944 -0.2628655560 0.5257311121 0.5877852523 -0.3618033989 0.7236067978 0.0000000000 -0.8944271910 -0.4472135955 55 CSM = 0.31 MAX. DIFF. (Angstrom)=0.1190 TYPE S10 -0.8090169943 0.2628655561 -0.5257311121 -0.5877852523 -0.3618033989 0.7236067977 0.0000000000 -0.8944271910 -0.4472135955 56 CSM = 0.31 MAX. DIFF. (Angstrom)=0.1172 TYPE S10 0.3090169944 0.4253254042 -0.8506508083 0.9510565163 -0.1381966012 0.2763932023 0.0000000000 0.8944271910 0.4472135955 57 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0049 TYPE S6 -0.8090169943 0.2628655561 -0.5257311121 0.5877852523 0.3618033989 -0.7236067977 0.0000000000 0.8944271910 0.4472135955 58 CSM = 0.26 MAX. DIFF. (Angstrom)=0.1121 TYPE S6 -0.8090169944 -0.2628655560 0.5257311121 -0.5877852523 0.3618033989 -0.7236067978 0.0000000000 0.8944271910 0.4472135955 59 CSM = 0.31 MAX. DIFF. (Angstrom)=0.1181 TYPE S10 0.3090169943 -0.4253254042 0.8506508083 -0.9510565163 -0.1381966011 0.2763932022 0.0000000000 0.8944271910 0.4472135955 60 CSM = 0.20 MAX. DIFF. (Angstrom)=0.0816 TYPE Cs 1.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.4472135955 0.8944271910 0.0000000000 0.8944271910 0.4472135955 61 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0060 TYPE C2 -0.5000000000 0.1624598482 0.8506508083 0.1624598481 -0.9472135955 0.2763932023 0.8506508083 0.2763932022 0.4472135955 62 CSM = 0.26 MAX. DIFF. (Angstrom)=0.1084 TYPE C3 -0.3090169943 0.9510565163 0.0000000000 -0.4253254042 -0.1381966011 0.8944271910 0.8506508083 0.2763932022 0.4472135955 63 CSM = 0.31 MAX. DIFF. (Angstrom)=0.1172 TYPE C5 0.3090169944 0.4253254041 -0.8506508083 -0.4253254041 0.8618033989 0.2763932022 0.8506508083 0.2763932022 0.4472135955 64 CSM = 0.31 MAX. DIFF. (Angstrom)=0.1172 TYPE C5 0.5000000000 -0.6881909603 -0.5257311121 0.1624598482 0.6708203932 -0.7236067978 0.8506508083 0.2763932022 0.4472135955 65 CSM = 0.26 MAX. DIFF. (Angstrom)=0.1084 TYPE C3 -0.0000000001 -0.8506508083 0.5257311121 0.5257311121 -0.4472135955 -0.7236067977 0.8506508083 0.2763932022 0.4472135955 66 CSM = 0.26 MAX. DIFF. (Angstrom)=0.1083 TYPE C3 -0.5000000000 0.1624598482 0.8506508083 -0.1624598481 0.9472135955 -0.2763932023 -0.8506508083 -0.2763932022 -0.4472135955 67 CSM = 0.26 MAX. DIFF. (Angstrom)=0.1083 TYPE C3 -0.0000000001 -0.8506508083 0.5257311121 -0.5257311121 0.4472135955 0.7236067977 -0.8506508083 -0.2763932022 -0.4472135955 68 CSM = 0.31 MAX. DIFF. (Angstrom)=0.1181 TYPE C5 0.5000000000 -0.6881909603 -0.5257311121 -0.1624598482 -0.6708203932 0.7236067978 -0.8506508083 -0.2763932022 -0.4472135955 69 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0060 TYPE C2 0.3090169944 0.4253254041 -0.8506508083 0.4253254041 -0.8618033989 -0.2763932022 -0.8506508083 -0.2763932022 -0.4472135955 70 CSM = 0.31 MAX. DIFF. (Angstrom)=0.1181 TYPE C5 -0.3090169943 0.9510565163 0.0000000000 0.4253254042 0.1381966011 -0.8944271910 -0.8506508083 -0.2763932022 -0.4472135955 71 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0060 TYPE Cs 0.5000000000 -0.1624598482 -0.8506508083 -0.1624598481 0.9472135955 -0.2763932023 -0.8506508083 -0.2763932022 -0.4472135955 72 CSM = 0.26 MAX. DIFF. (Angstrom)=0.1084 TYPE S6 0.3090169943 -0.9510565163 0.0000000000 0.4253254042 0.1381966011 -0.8944271910 -0.8506508083 -0.2763932022 -0.4472135955 73 CSM = 0.31 MAX. DIFF. (Angstrom)=0.1172 TYPE S10 -0.3090169944 -0.4253254041 0.8506508083 0.4253254041 -0.8618033989 -0.2763932022 -0.8506508083 -0.2763932022 -0.4472135955 74 CSM = 0.31 MAX. DIFF. (Angstrom)=0.1172 TYPE S10 -0.5000000000 0.6881909603 0.5257311121 -0.1624598482 -0.6708203932 0.7236067978 -0.8506508083 -0.2763932022 -0.4472135955 75 CSM = 0.26 MAX. DIFF. (Angstrom)=0.1084 TYPE S6 0.0000000001 0.8506508083 -0.5257311121 -0.5257311121 0.4472135955 0.7236067977 -0.8506508083 -0.2763932022 -0.4472135955 76 CSM = 0.26 MAX. DIFF. (Angstrom)=0.1083 TYPE S6 0.5000000000 -0.1624598482 -0.8506508083 0.1624598481 -0.9472135955 0.2763932023 0.8506508083 0.2763932022 0.4472135955 77 CSM = 0.26 MAX. DIFF. (Angstrom)=0.1083 TYPE S6 0.0000000001 0.8506508083 -0.5257311121 0.5257311121 -0.4472135955 -0.7236067977 0.8506508083 0.2763932022 0.4472135955 78 CSM = 0.31 MAX. DIFF. (Angstrom)=0.1181 TYPE S10 -0.5000000000 0.6881909603 0.5257311121 0.1624598482 0.6708203932 -0.7236067978 0.8506508083 0.2763932022 0.4472135955 79 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0060 TYPE Cs -0.3090169944 -0.4253254041 0.8506508083 -0.4253254041 0.8618033989 0.2763932022 0.8506508083 0.2763932022 0.4472135955 80 CSM = 0.31 MAX. DIFF. (Angstrom)=0.1181 TYPE S10 0.3090169943 -0.9510565163 0.0000000000 -0.4253254042 -0.1381966011 0.8944271910 0.8506508083 0.2763932022 0.4472135955 81 CSM = 0.26 MAX. DIFF. (Angstrom)=0.1084 TYPE C3 0.0000000000 0.5257311122 0.8506508083 -0.8506508084 -0.4472135955 0.2763932023 0.5257311121 -0.7236067978 0.4472135955 82 CSM = 0.31 MAX. DIFF. (Angstrom)=0.1190 TYPE C5 0.8090169944 0.5877852523 0.0000000000 -0.2628655560 0.3618033989 0.8944271910 0.5257311121 -0.7236067978 0.4472135955 83 CSM = 0.31 MAX. DIFF. (Angstrom)=0.1181 TYPE C5 0.5000000000 -0.1624598482 -0.8506508083 0.6881909603 0.6708203932 0.2763932022 0.5257311121 -0.7236067978 0.4472135955 84 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0049 TYPE C3 -0.5000000000 -0.6881909602 -0.5257311121 0.6881909602 0.0527864044 -0.7236067978 0.5257311121 -0.7236067978 0.4472135955 85 CSM = 0.20 MAX. DIFF. (Angstrom)=0.0848 TYPE C2 -0.8090169944 -0.2628655560 0.5257311121 -0.2628655561 -0.6381966011 -0.7236067977 0.5257311121 -0.7236067978 0.4472135955 86 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0049 TYPE C3 0.0000000000 0.5257311122 0.8506508083 0.8506508084 0.4472135955 -0.2763932023 -0.5257311121 0.7236067978 -0.4472135955 87 CSM = 0.31 MAX. DIFF. (Angstrom)=0.1172 TYPE C5 -0.8090169944 -0.2628655560 0.5257311121 0.2628655561 0.6381966011 0.7236067977 -0.5257311121 0.7236067978 -0.4472135955 88 CSM = 0.20 MAX. DIFF. (Angstrom)=0.0816 TYPE C2 -0.5000000000 -0.6881909602 -0.5257311121 -0.6881909602 -0.0527864044 0.7236067978 -0.5257311121 0.7236067978 -0.4472135955 89 CSM = 0.31 MAX. DIFF. (Angstrom)=0.1181 TYPE C5 0.5000000000 -0.1624598482 -0.8506508083 -0.6881909603 -0.6708203932 -0.2763932022 -0.5257311121 0.7236067978 -0.4472135955 90 CSM = 0.26 MAX. DIFF. (Angstrom)=0.1121 TYPE C3 0.8090169944 0.5877852523 0.0000000000 0.2628655560 -0.3618033989 -0.8944271910 -0.5257311121 0.7236067978 -0.4472135955 91 CSM = 0.26 MAX. DIFF. (Angstrom)=0.1084 TYPE S6 0.0000000000 -0.5257311122 -0.8506508083 0.8506508084 0.4472135955 -0.2763932023 -0.5257311121 0.7236067978 -0.4472135955 92 CSM = 0.31 MAX. DIFF. (Angstrom)=0.1190 TYPE S10 -0.8090169944 -0.5877852523 0.0000000000 0.2628655560 -0.3618033989 -0.8944271910 -0.5257311121 0.7236067978 -0.4472135955 93 CSM = 0.31 MAX. DIFF. (Angstrom)=0.1181 TYPE S10 -0.5000000000 0.1624598482 0.8506508083 -0.6881909603 -0.6708203932 -0.2763932022 -0.5257311121 0.7236067978 -0.4472135955 94 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0049 TYPE S6 0.5000000000 0.6881909602 0.5257311121 -0.6881909602 -0.0527864044 0.7236067978 -0.5257311121 0.7236067978 -0.4472135955 95 CSM = 0.20 MAX. DIFF. (Angstrom)=0.0848 TYPE Cs 0.8090169944 0.2628655560 -0.5257311121 0.2628655561 0.6381966011 0.7236067977 -0.5257311121 0.7236067978 -0.4472135955 96 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0049 TYPE S6 0.0000000000 -0.5257311122 -0.8506508083 -0.8506508084 -0.4472135955 0.2763932023 0.5257311121 -0.7236067978 0.4472135955 97 CSM = 0.31 MAX. DIFF. (Angstrom)=0.1172 TYPE S10 0.8090169944 0.2628655560 -0.5257311121 -0.2628655561 -0.6381966011 -0.7236067977 0.5257311121 -0.7236067978 0.4472135955 98 CSM = 0.20 MAX. DIFF. (Angstrom)=0.0816 TYPE Cs 0.5000000000 0.6881909602 0.5257311121 0.6881909602 0.0527864044 -0.7236067978 0.5257311121 -0.7236067978 0.4472135955 99 CSM = 0.31 MAX. DIFF. (Angstrom)=0.1181 TYPE S10 -0.5000000000 0.1624598482 0.8506508083 0.6881909603 0.6708203932 0.2763932022 0.5257311121 -0.7236067978 0.4472135955 100 CSM = 0.26 MAX. DIFF. (Angstrom)=0.1121 TYPE S6 -0.8090169944 -0.5877852523 0.0000000000 -0.2628655560 0.3618033989 0.8944271910 0.5257311121 -0.7236067978 0.4472135955 101 CSM = 0.31 MAX. DIFF. (Angstrom)=0.1172 TYPE C5 0.5000000000 0.1624598481 0.8506508083 -0.6881909602 0.6708203933 0.2763932023 -0.5257311121 -0.7236067977 0.4472135955 102 CSM = 0.31 MAX. DIFF. (Angstrom)=0.1181 TYPE C5 0.8090169943 -0.5877852523 0.0000000000 0.2628655561 0.3618033989 0.8944271910 -0.5257311121 -0.7236067977 0.4472135955 103 CSM = 0.26 MAX. DIFF. (Angstrom)=0.1046 TYPE C3 -0.0000000001 -0.5257311121 -0.8506508083 0.8506508083 -0.4472135955 0.2763932022 -0.5257311121 -0.7236067977 0.4472135955 104 CSM = 0.20 MAX. DIFF. (Angstrom)=0.0859 TYPE C2 -0.8090169944 0.2628655561 -0.5257311121 0.2628655560 -0.6381966011 -0.7236067978 -0.5257311121 -0.7236067977 0.4472135955 105 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0049 TYPE C3 -0.4999999999 0.6881909603 0.5257311121 -0.6881909603 0.0527864045 -0.7236067977 -0.5257311121 -0.7236067977 0.4472135955 106 CSM = 0.31 MAX. DIFF. (Angstrom)=0.1190 TYPE C5 0.5000000000 0.1624598481 0.8506508083 0.6881909602 -0.6708203933 -0.2763932023 0.5257311121 0.7236067977 -0.4472135955 107 CSM = 0.20 MAX. DIFF. (Angstrom)=0.0835 TYPE C2 -0.4999999999 0.6881909603 0.5257311121 0.6881909603 -0.0527864045 0.7236067977 0.5257311121 0.7236067977 -0.4472135955 108 CSM = 0.31 MAX. DIFF. (Angstrom)=0.1172 TYPE C5 -0.8090169944 0.2628655561 -0.5257311121 -0.2628655560 0.6381966011 0.7236067978 0.5257311121 0.7236067977 -0.4472135955 109 CSM = 0.26 MAX. DIFF. (Angstrom)=0.1083 TYPE C3 -0.0000000001 -0.5257311121 -0.8506508083 -0.8506508083 0.4472135955 -0.2763932022 0.5257311121 0.7236067977 -0.4472135955 110 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0049 TYPE C3 0.8090169943 -0.5877852523 0.0000000000 -0.2628655561 -0.3618033989 -0.8944271910 0.5257311121 0.7236067977 -0.4472135955 111 CSM = 0.31 MAX. DIFF. (Angstrom)=0.1172 TYPE S10 -0.5000000000 -0.1624598481 -0.8506508083 0.6881909602 -0.6708203933 -0.2763932023 0.5257311121 0.7236067977 -0.4472135955 112 CSM = 0.31 MAX. DIFF. (Angstrom)=0.1181 TYPE S10 -0.8090169943 0.5877852523 0.0000000000 -0.2628655561 -0.3618033989 -0.8944271910 0.5257311121 0.7236067977 -0.4472135955 113 CSM = 0.26 MAX. DIFF. (Angstrom)=0.1046 TYPE S6 0.0000000001 0.5257311121 0.8506508083 -0.8506508083 0.4472135955 -0.2763932022 0.5257311121 0.7236067977 -0.4472135955 114 CSM = 0.20 MAX. DIFF. (Angstrom)=0.0859 TYPE Cs 0.8090169944 -0.2628655561 0.5257311121 -0.2628655560 0.6381966011 0.7236067978 0.5257311121 0.7236067977 -0.4472135955 115 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0049 TYPE S6 0.4999999999 -0.6881909603 -0.5257311121 0.6881909603 -0.0527864045 0.7236067977 0.5257311121 0.7236067977 -0.4472135955 116 CSM = 0.31 MAX. DIFF. (Angstrom)=0.1190 TYPE S10 -0.5000000000 -0.1624598481 -0.8506508083 -0.6881909602 0.6708203933 0.2763932023 -0.5257311121 -0.7236067977 0.4472135955 117 CSM = 0.20 MAX. DIFF. (Angstrom)=0.0835 TYPE Cs 0.4999999999 -0.6881909603 -0.5257311121 -0.6881909603 0.0527864045 -0.7236067977 -0.5257311121 -0.7236067977 0.4472135955 118 CSM = 0.31 MAX. DIFF. (Angstrom)=0.1172 TYPE S10 0.8090169944 -0.2628655561 0.5257311121 0.2628655560 -0.6381966011 -0.7236067978 -0.5257311121 -0.7236067977 0.4472135955 119 CSM = 0.26 MAX. DIFF. (Angstrom)=0.1083 TYPE S6 0.0000000001 0.5257311121 0.8506508083 0.8506508083 -0.4472135955 0.2763932022 -0.5257311121 -0.7236067977 0.4472135955 120 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0049 TYPE S6 -0.8090169943 0.5877852523 0.0000000000 0.2628655561 0.3618033989 0.8944271910 -0.5257311121 -0.7236067977 0.4472135955