============ 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. 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C179 1 -5.25545 -4.61589 2.86635 0.00000 0.00000 0.00000 C180 1 5.15803 4.50891 2.92896 0.00000 0.00000 0.00000 C181 1 -2.08782 -6.52747 2.94980 0.00000 0.00000 0.00000 C182 1 0.56534 6.82732 3.01915 0.00000 0.00000 0.00000 C183 1 5.81984 -3.54541 3.09678 0.00000 0.00000 0.00000 C184 1 2.03641 -6.53402 3.20705 0.00000 0.00000 0.00000 C185 1 -6.65655 0.69467 3.29789 0.00000 0.00000 0.00000 C186 1 4.09974 -5.27333 3.31356 0.00000 0.00000 0.00000 C187 1 6.26192 2.28014 3.33179 0.00000 0.00000 0.00000 C188 1 -5.83431 -3.44268 3.35343 0.00000 0.00000 0.00000 C189 1 6.76729 -0.09652 3.36619 0.00000 0.00000 0.00000 C190 1 -0.83458 6.59105 3.38139 0.00000 0.00000 0.00000 C191 1 0.66631 -6.71113 3.41451 0.00000 0.00000 0.00000 C192 1 -4.11579 -5.23466 3.42137 0.00000 0.00000 0.00000 C193 1 -6.56751 -0.74267 3.45735 0.00000 0.00000 0.00000 C194 1 6.26576 -2.29109 3.55201 0.00000 0.00000 0.00000 C195 1 2.84903 6.03200 3.55296 0.00000 0.00000 0.00000 C196 1 -4.58536 4.73763 3.69749 0.00000 0.00000 0.00000 C197 1 -3.42095 5.53378 3.70426 0.00000 0.00000 0.00000 C198 1 1.52225 6.29053 3.90566 0.00000 0.00000 0.00000 C199 1 4.78246 -4.16835 3.91772 0.00000 0.00000 0.00000 C200 1 2.85243 -5.67311 3.96358 0.00000 0.00000 0.00000 C201 1 -5.76402 2.83145 3.98777 0.00000 0.00000 0.00000 C202 1 -1.51473 -5.97075 4.19857 0.00000 0.00000 0.00000 C203 1 4.47730 4.27603 4.20505 0.00000 0.00000 0.00000 C204 1 -5.94049 1.47100 4.30811 0.00000 0.00000 0.00000 C205 1 -0.06780 -6.04396 4.41736 0.00000 0.00000 0.00000 C206 1 3.36099 5.09775 4.45646 0.00000 0.00000 0.00000 C207 1 -5.34458 -2.73621 4.46946 0.00000 0.00000 0.00000 C208 1 6.03581 -0.27307 4.54237 0.00000 0.00000 0.00000 C209 1 -5.74969 -1.32845 4.54840 0.00000 0.00000 0.00000 C210 1 -4.79268 3.65726 4.55853 0.00000 0.00000 0.00000 C211 1 -1.14522 5.77695 4.58078 0.00000 0.00000 0.00000 C212 1 5.49993 2.07972 4.58939 0.00000 0.00000 0.00000 C213 1 -3.58458 -4.60871 4.63497 0.00000 0.00000 0.00000 C214 1 5.72676 -1.62907 4.65765 0.00000 0.00000 0.00000 C215 1 -2.46225 5.19744 4.75052 0.00000 0.00000 0.00000 C216 1 1.21564 5.51452 5.02484 0.00000 0.00000 0.00000 C217 1 4.55542 3.08073 5.04237 0.00000 0.00000 0.00000 C218 1 2.18710 -4.99170 5.08028 0.00000 0.00000 0.00000 C219 1 -2.26643 -5.07443 5.08813 0.00000 0.00000 0.00000 C220 1 4.19372 -3.46516 5.09113 0.00000 0.00000 0.00000 C221 1 -4.21839 -3.37094 5.14880 0.00000 0.00000 0.00000 C222 1 5.33603 0.76314 5.19534 0.00000 0.00000 0.00000 C223 1 0.73404 -5.20093 5.29670 0.00000 0.00000 0.00000 C224 1 2.35155 4.77734 5.36525 0.00000 0.00000 0.00000 C225 1 -5.07458 0.95528 5.37125 0.00000 0.00000 0.00000 C226 1 -0.09854 5.17788 5.40437 0.00000 0.00000 0.00000 C227 1 4.67132 -2.12675 5.44691 0.00000 0.00000 0.00000 C228 1 -5.00696 -0.50019 5.49795 0.00000 0.00000 0.00000 C229 1 -3.87364 3.22678 5.53293 0.00000 0.00000 0.00000 C230 1 -2.66172 4.04430 5.66292 0.00000 0.00000 0.00000 C231 1 2.91098 -3.86603 5.66810 0.00000 0.00000 0.00000 C232 1 -1.49861 -4.19296 5.97876 0.00000 0.00000 0.00000 C233 1 -4.04963 1.84645 5.98221 0.00000 0.00000 0.00000 C234 1 3.48450 2.72040 6.00207 0.00000 0.00000 0.00000 C235 1 -3.50912 -2.51881 6.08155 0.00000 0.00000 0.00000 C236 1 4.26887 0.33169 6.10195 0.00000 0.00000 0.00000 C237 1 -0.02465 -4.27607 6.11415 0.00000 0.00000 0.00000 C238 1 2.32040 3.59937 6.14064 0.00000 0.00000 0.00000 C239 1 3.96088 -1.11329 6.22417 0.00000 0.00000 0.00000 C240 1 -3.90508 -1.09857 6.24926 0.00000 0.00000 0.00000 C241 1 -0.21874 4.00576 6.27834 0.00000 0.00000 0.00000 C242 1 -1.56315 3.44740 6.42023 0.00000 0.00000 0.00000 C243 1 -2.19941 -3.01260 6.49107 0.00000 0.00000 0.00000 C244 1 2.18101 -2.91162 6.50210 0.00000 0.00000 0.00000 C245 1 3.36752 1.38165 6.59740 0.00000 0.00000 0.00000 C246 1 0.99917 3.24051 6.64362 0.00000 0.00000 0.00000 C247 1 0.76043 -3.20485 6.72146 0.00000 0.00000 0.00000 C248 1 -2.95405 1.29526 6.72247 0.00000 0.00000 0.00000 C249 1 2.69557 -1.54777 6.78051 0.00000 0.00000 0.00000 C250 1 -2.96450 -0.15933 6.87146 0.00000 0.00000 0.00000 C251 1 -1.71400 2.08994 6.94324 0.00000 0.00000 0.00000 C252 1 2.04953 0.96993 7.10111 0.00000 0.00000 0.00000 C253 1 -1.38897 -2.05767 7.13995 0.00000 0.00000 0.00000 C254 1 0.89027 1.89196 7.16213 0.00000 0.00000 0.00000 C255 1 1.82770 -0.47129 7.24463 0.00000 0.00000 0.00000 C256 1 0.00015 -2.14264 7.24885 0.00000 0.00000 0.00000 C257 1 -1.75363 -0.72072 7.31648 0.00000 0.00000 0.00000 C258 1 -0.47795 1.40818 7.33496 0.00000 0.00000 0.00000 C259 1 0.49477 -0.86004 7.49361 0.00000 0.00000 0.00000 C260 1 -0.58884 0.01831 7.53633 0.00000 0.00000 0.00000 SYMMETRIZATION OF GROUP NR. 1 PRINCIPAL INERTIA MOMENTS and DEGENERATION DEGREE 116760.10 116760.09 116760.06 3 ORTHOGONALIZATION MATRIX 0.048130 -0.637974 0.768552 -0.951795 0.204069 0.229003 -0.302936 -0.742526 -0.597399 ATOM ORTHOGONAL COORDINATES VECTORS TO MAKE SYMMETRICAL THE GROUP C1 -0.98347 0.66695 7.46526 0.00181 0.00176 -0.00024 C2 0.33147 1.13866 7.46452 0.00117 0.00160 0.00049 C3 1.18581 0.03353 7.46566 0.00143 0.00248 -0.00064 C4 0.40031 -1.11995 7.46485 0.00081 0.00194 0.00016 C5 -0.93994 -0.72833 7.46477 0.00060 0.00136 0.00024 C6 -0.84617 -5.23354 5.28271 -0.00050 0.00053 0.00235 C7 0.22005 -4.49216 5.95317 -0.00229 0.00270 -0.00004 C8 -0.21756 -3.31624 6.67774 -0.00020 -0.00066 0.00009 C9 0.84777 -2.38977 7.04397 -0.00110 0.00294 0.00013 C10 2.25999 -2.46746 6.66118 -0.00057 0.00335 -0.00098 C11 2.68784 -3.70165 5.98733 -0.01675 0.02521 -0.03872 C12 0.71653 2.42526 7.04523 0.00144 0.00339 -0.00113 C13 2.12435 2.55912 6.67336 0.00145 -0.00369 0.00447 C14 3.03952 1.38426 6.66028 0.00219 0.00311 -0.00009 C15 -2.66046 -3.66100 5.92169 -0.01063 -0.01544 0.02692 C16 -3.91967 -3.00216 5.57969 0.00042 -0.00127 0.00187 C17 -4.20526 -1.59420 5.95128 0.00282 -0.00022 0.00185 C18 -2.09139 1.43189 7.04436 0.00347 0.00144 -0.00026 C19 -1.64473 -2.90979 6.65880 -0.00059 -0.00049 0.00140 C20 -3.22354 -0.81597 6.67917 0.00170 -0.00190 -0.00135 C21 -2.00992 -1.54201 7.04342 0.00155 -0.00079 0.00067 C22 -3.27985 0.66535 6.66124 0.00358 0.00011 -0.00104 C23 -4.35109 1.41242 5.98737 0.02917 -0.00815 -0.03876 C24 -5.99956 -1.52725 4.33763 0.00100 -0.00003 0.00081 C25 -5.75068 -2.85642 3.98700 0.00003 0.00024 0.00168 C26 -5.23953 -0.81064 5.28557 0.00101 -0.00121 -0.00051 C27 -6.73277 -0.94003 3.30499 0.00045 0.00091 0.00126 C28 -6.33256 -3.08905 2.73859 0.00137 -0.00026 0.00175 C29 -4.71747 -3.64341 4.52787 0.00222 -0.00040 0.00227 C30 -6.93850 -1.90479 2.31681 0.00061 0.00029 0.00177 C31 -5.31691 0.64904 5.18474 0.00126 -0.00051 -0.00224 C32 -6.80238 0.45053 3.09065 -0.00078 0.00092 -0.00095 C33 -6.11101 1.25877 4.09138 0.00053 0.00195 -0.00296 C34 -4.33052 -4.79776 3.71802 -0.00651 0.00093 -0.00008 C35 -5.95637 -4.12935 1.86633 -0.00012 -0.00139 0.00188 C36 -7.24806 -1.60095 0.97455 0.00117 0.00121 0.00342 C37 -4.93695 -5.04703 2.38083 0.00083 -0.00169 0.00249 C38 -7.19430 0.85815 1.73699 -0.00123 0.00212 0.00063 C39 -7.42387 -0.17913 0.70079 -0.00042 0.00202 -0.00002 C40 -5.90122 2.64322 3.71921 -0.00106 -0.00077 -0.00127 C41 -3.09227 -5.41882 4.08287 0.00501 -0.00300 0.00555 C42 -6.33138 -3.91937 0.46946 0.00314 -0.00151 0.00234 C43 -6.96304 -2.66140 0.00444 0.00208 0.00058 0.00320 C44 -2.25787 -4.85581 5.18048 -0.00154 0.00073 0.00202 C45 -4.06991 2.79738 5.58416 0.00236 0.00194 -0.00259 C46 -4.92316 3.35660 4.53244 0.00060 0.00188 -0.00230 C47 -6.96247 2.26198 1.39813 -0.03054 0.01018 0.00615 C48 -6.32538 3.13290 2.38417 -0.00158 0.00148 -0.00085 C49 -4.30281 -5.92312 1.39629 -0.01910 -0.02548 0.00799 C50 -7.42575 0.17513 -0.70413 0.00146 0.00198 0.00336 C51 -2.52987 -6.33171 3.08864 -0.00178 0.00102 0.00105 C52 -5.68399 -4.80656 -0.47556 -0.00052 -0.00033 0.00376 C53 -7.03872 -2.28683 -1.41483 0.04572 0.01466 0.01055 C54 -2.81943 3.50254 5.95409 0.00442 0.00151 -0.00096 C55 -4.68086 -5.79664 -0.01098 -0.00078 -0.00139 0.00335 C56 -3.04009 -6.57714 1.73460 -0.00161 -0.00037 0.00303 C57 -4.49373 4.58580 3.98985 0.00030 0.00079 -0.00117 C58 -6.96014 2.65908 -0.00946 -0.00082 0.00174 0.00182 C59 -1.77490 2.80783 6.67902 0.00145 0.00359 -0.00120 C60 -7.19733 -0.86191 -1.73859 0.00180 0.00164 0.00097 C61 -7.24546 1.59906 -0.97953 -0.00144 0.00068 0.00156 C62 -5.76799 4.38927 1.86955 -0.00124 -0.00078 -0.00133 C63 -1.18737 -6.69300 3.30447 0.00013 -0.00002 0.00178 C64 -5.77125 -4.38682 -1.86970 0.00202 -0.00167 0.00149 C65 -0.40047 -6.17817 4.33741 -0.00065 0.00125 0.00102 C66 -4.89431 5.06566 2.74051 -0.00025 0.00101 -0.00017 C67 -6.32944 -3.13365 -2.38443 0.00248 -0.00073 0.00111 C68 -3.30675 5.23244 4.33864 0.00056 0.00057 -0.00020 C69 -2.39329 4.72895 5.28550 0.00238 0.00230 -0.00044 C70 -3.75893 -6.39812 -0.98072 -0.00193 0.00026 0.00275 C71 -6.32267 3.92426 -0.46874 -0.00557 -0.00337 -0.00306 C72 -2.12345 -7.11652 0.69979 -0.00235 0.00087 0.00097 C73 -5.68600 4.80056 0.46874 0.00149 0.00633 0.00306 C74 -0.38191 3.31891 6.65948 0.00238 0.00265 0.00071 C75 -6.93796 1.90406 -2.32005 0.00007 0.00045 0.00148 C76 -6.80421 -0.45274 -3.08949 0.00105 0.00130 -0.00020 C77 -0.33229 -7.18780 2.31676 -0.00035 0.00095 0.00181 C78 -4.89468 -5.06603 -2.74154 0.00013 -0.00064 0.00120 C79 1.64617 -4.65664 5.58326 -0.00086 0.00110 -0.00170 C80 0.93933 -6.35236 3.98796 0.00001 0.00056 0.00072 C81 -2.46103 -7.00817 -0.70502 -0.00164 0.00198 0.00425 C82 -3.95482 6.01001 2.32005 -0.00040 -0.00021 -0.00148 C83 -3.95512 -6.00913 -2.32036 -0.00010 -0.00068 0.00179 C84 -6.73205 0.93912 -3.30699 -0.00026 0.00000 0.00074 C85 -5.90428 -2.64360 -3.71740 0.00201 0.00114 -0.00054 C86 -2.97348 6.11236 3.30699 -0.00008 0.00025 -0.00074 C87 -0.71715 -7.38804 0.97454 -0.00082 0.00149 0.00342 C88 -1.02760 5.25448 5.18131 0.00176 0.00141 0.00119 C89 -6.11064 -1.25825 -4.08826 0.00016 -0.00248 -0.00016 C90 -6.33015 3.08939 -2.74051 -0.00104 -0.00008 0.00017 C91 -5.95685 4.12932 -1.86954 0.00036 0.00142 0.00133 C92 -0.00120 4.52313 5.92356 0.00120 0.02120 0.02505 C93 0.98121 -6.97631 2.73953 0.00045 0.00034 0.00080 C94 2.00874 -5.61037 4.53166 -0.00037 -0.00010 -0.00152 C95 -4.67973 5.79779 0.00947 -0.00191 0.00024 -0.00183 C96 2.52944 0.06555 7.04349 0.00221 0.00212 0.00061 C97 -4.49373 -4.58647 -3.98925 0.00029 -0.00012 0.00057 C98 -3.75977 6.39670 0.97953 -0.00108 0.00116 -0.00157 C99 3.08545 -1.23620 6.67983 0.00182 0.00412 -0.00201 C100 -4.92140 -3.35781 -4.52968 -0.00116 -0.00066 -0.00046 C101 -2.97313 -6.11275 -3.30712 -0.00043 0.00014 0.00087 C102 -1.40375 -7.11178 -1.73906 -0.00162 0.00259 0.00144 C103 -5.99819 1.52799 -4.33863 -0.00037 -0.00071 0.00020 C104 -1.67203 6.61110 3.08950 -0.00092 -0.00140 0.00020 C105 -0.69162 6.20038 4.08827 0.00240 0.00061 0.00015 C106 0.37934 -7.44503 0.00434 0.00019 0.00252 0.00330 C107 -5.74999 2.85671 -3.98985 -0.00066 -0.00053 0.00117 C108 -4.93422 5.04767 -2.38417 -0.00190 0.00105 0.00085 C109 1.40492 4.73297 5.58028 0.00045 0.00054 0.00128 C110 -3.30531 -5.23181 -4.33920 -0.00088 -0.00120 0.00076 C111 -5.31486 -0.64642 -5.18131 -0.00078 -0.00211 -0.00119 C112 -4.30279 5.92271 -1.39813 -0.01912 0.02590 -0.00614 C113 2.08590 -6.94221 1.86607 0.00201 0.00077 0.00214 C114 3.21926 -5.60801 3.71799 0.00259 0.00095 -0.00005 C115 -1.67153 -6.61109 -3.08977 -0.00141 0.00139 0.00008 C116 3.91817 -3.65145 5.18478 0.00109 0.00232 -0.00228 C117 0.00019 -7.40094 -1.41484 -0.00019 0.04806 0.01056 C118 2.46090 3.75194 5.95504 0.00177 0.00811 -0.00191 C119 -2.46124 7.00820 0.70413 -0.00143 -0.00201 -0.00336 C120 -5.23707 0.81483 -5.28550 -0.00145 -0.00297 0.00044 C121 1.77069 -7.23271 0.47003 0.00276 0.00258 0.00178 C122 4.33717 -1.18272 5.95206 -0.00015 0.00250 0.00107 C123 -1.40436 7.11141 1.73859 -0.00101 -0.00222 -0.00096 C124 -4.06718 -2.79872 -5.58028 -0.00037 -0.00060 -0.00128 C125 3.27391 -6.25411 2.38310 0.00236 -0.00055 0.00023 C126 4.20251 -4.61154 4.09155 -0.00007 -0.00006 -0.00314 C127 0.68968 6.43223 3.71741 -0.00046 -0.00226 0.00054 C128 1.67267 5.71815 4.52968 0.00027 0.00131 0.00046 C129 4.71339 -2.42502 5.28682 0.00186 0.00270 -0.00176 C130 -4.30212 -1.39659 -5.92356 -0.01979 -0.00769 -0.02505 C131 -4.71364 3.64496 -4.53244 -0.00161 -0.00115 0.00230 C132 -4.33743 4.79560 -3.71921 0.00040 0.00123 0.00127 C133 4.30259 1.39724 5.92307 0.01933 0.00704 0.02554 C134 -3.03931 6.57701 -1.73699 -0.00239 0.00050 -0.00063 C135 -2.39174 -4.73098 -5.28469 0.00083 -0.00027 -0.00037 C136 -2.12374 7.11587 -0.70079 -0.00206 -0.00022 0.00002 C137 4.93509 0.12371 5.58043 0.00102 0.00244 0.00113 C138 -0.69052 -6.20120 -4.08801 0.00130 0.00020 -0.00040 C139 3.76034 3.73664 5.28469 0.00051 -0.00071 0.00037 C140 -2.80785 -3.49987 -5.95504 -0.00717 -0.00419 0.00191 C141 1.02495 -6.98841 -2.38408 0.00089 0.00254 0.00076 C142 -4.20238 1.59910 -5.95409 -0.00007 -0.00468 0.00095 C143 -0.00018 7.40089 1.41483 0.00018 -0.04801 -0.01055 C144 2.81447 -6.89177 -0.47522 0.00054 0.00006 0.00342 C145 1.02438 6.98801 2.38443 0.00146 -0.00214 -0.00110 C146 -3.91814 3.00629 -5.58415 -0.00111 -0.00286 0.00259 C147 4.68114 2.59848 5.18119 0.00051 0.00131 0.00132 C148 -1.02475 -5.25500 -5.18118 -0.00109 -0.00088 -0.00132 C149 4.30251 -5.92311 1.39732 0.01941 -0.02549 0.00695 C150 5.23735 -4.36298 3.08992 0.00118 -0.00105 -0.00023 C151 2.97335 5.69108 3.98925 0.00021 -0.00024 -0.00057 C152 0.69087 -6.43228 -3.71709 -0.00165 0.00232 -0.00085 C153 5.74977 -2.29112 4.33931 0.00088 0.00085 -0.00087 C154 -3.27449 -0.66238 -6.65949 -0.00178 -0.00308 -0.00071 C155 -3.08557 5.42293 -4.09138 -0.00169 -0.00111 0.00296 C156 -2.53053 6.33022 -3.09064 -0.00111 0.00047 0.00095 C157 2.38919 -6.84429 -1.86941 0.00172 0.00131 0.00119 C158 3.95435 4.76025 4.33920 0.00087 0.00121 -0.00076 C159 4.06529 -6.24365 -0.00897 0.00226 -0.00055 0.00133 C160 -3.21889 0.82036 -6.67902 -0.00296 -0.00249 0.00119 C161 -0.71718 7.38804 -0.97455 -0.00079 -0.00148 -0.00342 C162 5.99819 -3.19754 3.30770 0.00037 0.00014 -0.00145 C163 5.95686 0.17587 4.52905 -0.00037 0.00048 0.00109 C164 5.31454 -4.92405 1.73888 0.00111 -0.00135 -0.00126 C165 -1.77740 -2.81118 -6.67335 0.00395 -0.00024 -0.00447 C166 0.37945 7.44467 -0.00443 0.00009 -0.00216 -0.00321 C167 6.33056 -1.07053 3.98934 0.00064 0.00108 -0.00066 C168 -2.08513 -1.43090 -7.04523 -0.00279 -0.00242 0.00113 C169 2.38869 6.84438 1.86970 0.00222 -0.00140 -0.00149 C170 3.30554 6.22061 2.74154 0.00065 0.00008 -0.00120 C171 -2.68785 3.70167 -5.98738 0.01676 -0.02523 0.03877 C172 -2.26029 4.85611 -5.18474 0.00088 -0.00104 0.00224 C173 0.00073 -4.52378 -5.92306 -0.00073 -0.02055 -0.02555 C174 5.68431 2.57300 4.08802 0.00021 -0.00130 0.00040 C175 -1.18652 6.69372 -3.30499 -0.00073 -0.00071 -0.00126 C176 1.67351 -5.71966 -4.52905 -0.00056 0.00020 -0.00109 C177 3.30590 -6.22072 -2.74151 0.00029 0.00003 0.00117 C178 -0.33254 7.18752 -2.31680 -0.00009 -0.00067 -0.00177 C179 4.89482 4.71655 3.30713 -0.00026 0.00037 -0.00087 C180 -0.37726 -3.31852 -6.66029 -0.00228 -0.00304 0.00009 C181 6.33095 1.33063 3.71708 -0.00271 0.00085 0.00086 C182 -2.00807 1.54655 -7.04436 -0.00030 -0.00375 0.00026 C183 4.92203 -5.55363 -0.98049 0.00053 -0.00020 0.00253 C184 6.73134 -2.53721 2.31889 0.00098 0.00000 -0.00031 C185 1.77104 7.23266 -0.46946 0.00241 -0.00253 -0.00234 C186 6.10821 -4.21942 0.69411 0.00226 -0.00119 0.00666 C187 1.40737 -4.73177 -5.58043 -0.00200 -0.00174 -0.00114 C188 4.49282 5.61847 2.32036 0.00061 0.00030 -0.00179 C189 2.97438 -5.68990 -3.98934 -0.00082 -0.00094 0.00066 C190 -1.64632 2.91373 -6.66124 0.00100 -0.00344 0.00104 C191 6.93783 -1.22179 2.74151 0.00007 -0.00028 -0.00117 C192 5.77099 3.63266 3.08977 -0.00176 0.00091 -0.00007 C193 2.81486 6.89111 0.47557 0.00015 0.00060 -0.00376 C194 4.49313 -5.61784 -2.31890 0.00030 -0.00093 0.00032 C195 -0.98050 -0.66711 -7.46452 -0.00116 -0.00161 -0.00049 C196 -0.40147 6.17786 -4.33762 0.00034 -0.00094 -0.00081 C197 -0.84814 5.23360 -5.28557 0.00147 -0.00059 0.00051 C198 -0.93823 0.72924 -7.46526 -0.00111 -0.00227 0.00025 C199 5.90045 -4.50538 -0.69411 0.00182 -0.00179 -0.00666 C200 6.80280 -2.96496 0.98049 0.00036 -0.00044 -0.00252 C201 0.98099 6.97719 -2.73859 0.00067 -0.00122 -0.00175 C202 6.96310 1.18475 2.38408 -0.00214 -0.00163 -0.00076 C203 0.71929 -2.42590 -7.04349 -0.00132 -0.00275 -0.00061 C204 2.08663 6.94088 -1.86633 0.00128 0.00055 -0.00188 C205 7.24760 -0.15727 1.86941 -0.00070 -0.00203 -0.00120 C206 0.33455 -1.13814 -7.46566 -0.00192 -0.00212 0.00064 C207 4.92341 5.55209 0.98072 -0.00085 0.00175 -0.00275 C208 3.95576 -4.76036 -4.33931 -0.00054 -0.00110 0.00087 C209 4.06647 6.24303 0.01098 0.00108 0.00117 -0.00335 C210 0.93956 6.35190 -3.98700 -0.00022 -0.00010 -0.00168 C211 -0.22010 3.31792 -6.67916 0.00234 -0.00103 0.00134 C212 2.46509 -3.75942 -5.95207 -0.00242 -0.00063 -0.00107 C213 6.32993 3.53271 1.73906 -0.00297 0.00074 -0.00143 C214 4.89458 -4.71653 -3.30769 -0.00002 -0.00039 0.00144 C215 0.21668 4.49208 -5.95129 0.00108 -0.00261 -0.00185 C216 0.40224 1.11900 -7.46477 -0.00112 -0.00099 -0.00025 C217 2.12915 -2.55243 -6.67983 -0.00336 -0.00300 0.00200 C218 7.19430 -1.93692 0.00896 0.00122 -0.00198 -0.00132 C219 7.03877 2.28684 1.41483 -0.04576 -0.01467 -0.01056 C220 6.32533 -3.53281 -1.73889 0.00163 -0.00064 0.00127 C221 5.90466 4.50623 0.70502 -0.00239 0.00094 -0.00425 C222 3.76285 -3.73333 -5.28682 -0.00199 -0.00260 0.00176 C223 7.42418 -0.54705 0.47521 0.00011 -0.00054 -0.00341 C224 1.18883 -0.03463 -7.46486 -0.00159 -0.00138 -0.00015 C225 3.27440 6.25493 -2.38083 0.00187 -0.00027 -0.00249 C226 0.84544 2.38805 -7.04342 0.00123 -0.00122 -0.00067 C227 5.76788 -3.63278 -3.08992 0.00135 -0.00079 0.00023 C228 4.30358 5.92257 -1.39628 0.01833 0.02603 -0.00800 C229 2.00730 5.61245 -4.52787 0.00107 -0.00199 -0.00227 C230 1.64398 4.65555 -5.57969 0.00133 -0.00001 -0.00187 C231 6.96276 -2.26158 -1.39733 0.03024 -0.01058 -0.00695 C232 7.19786 1.93987 -0.00434 -0.00234 -0.00096 -0.00330 C233 3.22474 5.60116 -3.71803 -0.00290 0.00590 0.00008 C234 3.04507 -1.38689 -6.66118 -0.00336 -0.00049 0.00098 C235 6.11203 4.21864 -0.69979 -0.00155 0.00196 -0.00098 C236 4.68352 -2.59804 -5.18478 -0.00187 -0.00175 0.00228 C237 7.42588 0.55101 -0.47003 -0.00159 -0.00342 -0.00177 C238 2.53478 -0.06780 -7.04397 -0.00313 0.00014 -0.00013 C239 5.68449 -2.57178 -4.09156 0.00003 0.00008 0.00314 C240 5.31579 4.92375 -1.73460 -0.00014 0.00165 -0.00303 C241 2.25913 2.46340 -6.65879 0.00028 0.00071 -0.00141 C242 2.65969 3.66156 -5.92169 0.01140 0.01488 -0.02692 C243 6.80483 2.96508 -0.97455 -0.00166 0.00032 -0.00342 C244 6.95971 -1.18105 -2.38310 0.00125 -0.00208 -0.00022 C245 4.35107 -1.41241 -5.98733 -0.02915 0.00814 0.03873 C246 3.08670 1.23169 -6.67774 0.00057 0.00039 -0.00008 C247 7.24700 0.16145 -1.86607 -0.00011 -0.00215 -0.00214 C248 4.19805 4.61544 -4.08287 0.00440 -0.00384 -0.00554 C249 6.32835 -1.32873 -3.71800 -0.00011 -0.00275 0.00005 C250 5.24004 4.36267 -3.08864 -0.00152 0.00136 -0.00105 C251 3.92042 3.64789 -5.18049 -0.00116 0.00124 -0.00201 C252 4.93743 -0.12663 -5.58327 -0.00131 0.00048 0.00171 C253 6.73331 2.53718 -2.31676 -0.00100 0.00004 -0.00182 C254 4.34030 1.17888 -5.95317 -0.00327 0.00134 0.00004 C255 5.95651 -0.17673 -4.53167 -0.00002 0.00038 0.00152 C256 6.93808 1.22262 -2.73954 -0.00018 -0.00054 -0.00080 C257 5.99849 3.19751 -3.30447 0.00006 -0.00012 -0.00178 C258 4.71591 2.42200 -5.28272 -0.00066 0.00032 -0.00234 C259 6.33173 1.06963 -3.98796 -0.00053 -0.00018 -0.00072 C260 5.75204 2.29003 -4.33741 -0.00139 0.00023 -0.00102 SYMMETRIZED ORTHOGONAL COORDINATES ATOMIC R.M.S. C1 1 -0.98166 0.66872 7.46501 0.00116 0.00106 0.00044 * C2 1 0.33264 1.14026 7.46501 0.00111 0.00111 0.00044 C3 1 1.18724 0.03601 7.46501 0.00105 0.00116 0.00044 C4 1 0.40112 -1.11801 7.46501 0.00119 0.00102 0.00044 C5 1 -0.93934 -0.72697 7.46501 0.00103 0.00119 0.00044 C6 1 -0.84667 -5.23301 5.28506 0.00201 0.00101 0.00146 * C7 1 0.21776 -4.48947 5.95313 0.00283 0.00323 0.00116 * C8 1 -0.21776 -3.31689 6.67782 0.00283 0.00214 0.00269 C9 1 0.84667 -2.38683 7.04410 0.00201 0.00166 0.00062 C10 1 2.25941 -2.46411 6.66020 0.00174 0.00215 0.00113 * C11 1 2.67109 -3.67644 5.94861 0.01435 0.01973 0.03190 * C12 1 0.71797 2.42865 7.04410 0.00136 0.00222 0.00062 C13 1 2.12579 2.55543 6.67782 0.00231 0.00269 0.00269 C14 1 3.04171 1.38737 6.66020 0.00236 0.00144 0.00113 C15 1 -2.67109 -3.67644 5.94861 0.01435 0.01973 0.03190 C16 1 -3.91925 -3.00343 5.58156 0.00093 0.00182 0.00217 C17 1 -4.20244 -1.59442 5.95313 0.00265 0.00338 0.00116 C18 1 -2.08792 1.43332 7.04410 0.00230 0.00121 0.00062 C19 1 -1.64532 -2.91028 6.66020 0.00183 0.00207 0.00113 C20 1 -3.22185 -0.81787 6.67782 0.00200 0.00293 0.00269 C21 1 -2.00837 -1.54280 7.04410 0.00135 0.00223 0.00062 C22 1 -3.27627 0.66546 6.66020 0.00232 0.00151 0.00113 C23 1 -4.32192 1.40428 5.94861 0.02319 0.00759 0.03190 C24 1 -5.99856 -1.52728 4.33843 0.00067 0.00118 0.00090 C25 1 -5.75065 -2.85618 3.98868 0.00078 0.00100 0.00103 C26 1 -5.23852 -0.81185 5.28506 0.00099 0.00202 0.00146 C27 1 -6.73231 -0.93912 3.30625 0.00063 0.00103 0.00109 C28 1 -6.33119 -3.08931 2.74034 0.00077 0.00106 0.00097 C29 1 -4.71525 -3.64381 4.53014 0.00128 0.00115 0.00205 C30 1 -6.93789 -1.90450 2.31857 0.00059 0.00108 0.00106 C31 1 -5.31565 0.64853 5.18250 0.00085 0.00169 0.00231 C32 1 -6.80317 0.45145 3.08970 0.00136 0.00180 0.00144 C33 1 -6.11048 1.26073 4.08842 0.00133 0.00288 0.00312 C34 1 -4.33703 -4.79683 3.71794 0.00366 0.00181 0.00176 C35 1 -5.95649 -4.13075 1.86821 0.00088 0.00221 0.00123 C36 1 -7.24690 -1.59974 0.97797 0.00093 0.00151 0.00200 C37 1 -4.93611 -5.04872 2.38332 0.00113 0.00251 0.00116 C38 1 -7.19553 0.86027 1.73762 0.00181 0.00198 0.00131 C39 1 -7.42429 -0.17711 0.70077 0.00151 0.00218 0.00357 C40 1 -5.90228 2.64245 3.71794 0.00212 0.00349 0.00176 C41 1 -3.08726 -5.42182 4.08842 0.00241 0.00206 0.00312 C42 1 -6.32824 -3.92088 0.47180 0.00321 0.00201 0.00232 C43 1 -6.96096 -2.66082 0.00764 0.00193 0.00131 0.00186 C44 1 -2.25941 -4.85507 5.18250 0.00174 0.00075 0.00231 C45 1 -4.06755 2.79932 5.58156 0.00168 0.00117 0.00217 C46 1 -4.92256 3.35847 4.53014 0.00094 0.00144 0.00205 C47 1 -6.99301 2.27217 1.40428 0.03750 0.01222 0.00759 C48 1 -6.32696 3.13438 2.38332 0.00250 0.00114 0.00116 C49 1 -4.32192 -5.94861 1.40428 0.02319 0.03190 0.00759 C50 1 -7.42429 0.17711 -0.70077 0.00151 0.00218 0.00357 C51 1 -2.53165 -6.33069 3.08970 0.00199 0.00107 0.00144 C52 1 -5.68452 -4.80689 -0.47180 0.00101 0.00366 0.00232 C53 1 -6.99301 -2.27217 -1.40428 0.03750 0.01222 0.00759 C54 1 -2.81501 3.50406 5.95313 0.00375 0.00210 0.00116 C55 1 -4.68164 -5.79803 -0.00764 0.00143 0.00185 0.00186 C56 1 -3.04171 -6.57751 1.73762 0.00236 0.00127 0.00131 C57 1 -4.49343 4.58659 3.98868 0.00093 0.00086 0.00103 C58 1 -6.96096 2.66082 -0.00764 0.00193 0.00131 0.00186 C59 1 -1.77345 2.81142 6.67782 0.00288 0.00207 0.00269 C60 1 -7.19553 -0.86027 -1.73762 0.00181 0.00198 0.00131 C61 1 -7.24690 1.59974 -0.97797 0.00093 0.00151 0.00200 C62 1 -5.76923 4.38849 1.86821 0.00192 0.00141 0.00123 C63 1 -1.18724 -6.69301 3.30625 0.00105 0.00060 0.00109 C64 1 -5.76923 -4.38849 -1.86821 0.00192 0.00141 0.00123 C65 1 -0.40112 -6.17692 4.33843 0.00119 0.00066 0.00090 C66 1 -4.89456 5.06667 2.74034 0.00090 0.00095 0.00097 C67 1 -6.32696 -3.13438 -2.38332 0.00250 0.00114 0.00116 C68 1 -3.30619 5.23301 4.33843 0.00110 0.00081 0.00090 C69 1 -2.39091 4.73125 5.28506 0.00187 0.00124 0.00146 C70 1 -3.76086 -6.39786 -0.97797 0.00157 0.00084 0.00200 C71 1 -6.32824 3.92088 -0.47180 0.00321 0.00201 0.00232 C72 1 -2.12579 -7.11565 0.70077 0.00231 0.00130 0.00357 C73 1 -5.68452 4.80689 0.47180 0.00101 0.00366 0.00232 C74 1 -0.37953 3.32156 6.66020 0.00133 0.00242 0.00113 C75 1 -6.93789 1.90450 -2.31857 0.00059 0.00108 0.00106 C76 1 -6.80317 -0.45145 -3.08970 0.00136 0.00180 0.00144 C77 1 -0.33264 -7.18685 2.31857 0.00111 0.00053 0.00106 C78 1 -4.89456 -5.06667 -2.74034 0.00090 0.00095 0.00097 C79 1 1.64532 -4.65554 5.58156 0.00183 0.00091 0.00217 C80 1 0.93934 -6.35180 3.98868 0.00103 0.00074 0.00103 C81 1 -2.46267 -7.00619 -0.70077 0.00191 0.00183 0.00357 C82 1 -3.95522 6.00980 2.31857 0.00098 0.00075 0.00106 C83 1 -3.95522 -6.00980 -2.31857 0.00098 0.00075 0.00106 C84 1 -6.73231 0.93912 -3.30625 0.00063 0.00103 0.00109 C85 1 -5.90228 -2.64245 -3.71794 0.00212 0.00349 0.00176 C86 1 -2.97355 6.11261 3.30625 0.00095 0.00076 0.00109 C87 1 -0.71797 -7.38655 0.97797 0.00136 0.00114 0.00200 C88 1 -1.02584 5.25589 5.18250 0.00151 0.00114 0.00231 C89 1 -6.11048 -1.26073 -4.08842 0.00133 0.00288 0.00312 C90 1 -6.33119 3.08931 -2.74034 0.00077 0.00106 0.00097 C91 1 -5.95649 4.13075 -1.86821 0.00088 0.00221 0.00123 C92 1 0.00000 4.54433 5.94861 0.00100 0.02438 0.03190 C93 1 0.98166 -6.97597 2.74034 0.00116 0.00061 0.00097 C94 1 2.00837 -5.61047 4.53014 0.00135 0.00107 0.00205 C95 1 -4.68164 5.79803 0.00764 0.00143 0.00185 0.00186 C96 1 2.53165 0.06766 7.04410 0.00199 0.00168 0.00062 C97 1 -4.49343 -4.58659 -3.98868 0.00093 0.00086 0.00103 C98 1 -3.76086 6.39786 0.97797 0.00157 0.00084 0.00200 C99 1 3.08726 -1.23208 6.67782 0.00241 0.00260 0.00269 C100 1 -4.92256 -3.35847 -4.53014 0.00094 0.00144 0.00205 C101 1 -2.97355 -6.11261 -3.30625 0.00095 0.00076 0.00109 C102 1 -1.40537 -7.10919 -1.73762 0.00147 0.00224 0.00131 C103 1 -5.99856 1.52728 -4.33843 0.00067 0.00118 0.00090 C104 1 -1.67294 6.60970 3.08970 0.00151 0.00168 0.00144 C105 1 -0.68922 6.20099 4.08842 0.00308 0.00074 0.00312 C106 1 0.37953 -7.44251 0.00764 0.00133 0.00192 0.00186 C107 1 -5.75065 2.85618 -3.98868 0.00078 0.00100 0.00103 C108 1 -4.93611 5.04872 -2.38332 0.00113 0.00251 0.00116 C109 1 1.40537 4.73351 5.58156 0.00147 0.00143 0.00217 C110 1 -3.30619 -5.23301 -4.33843 0.00110 0.00081 0.00090 C111 1 -5.31565 -0.64853 -5.18250 0.00085 0.00169 0.00231 C112 1 -4.32192 5.94861 -1.40428 0.02319 0.03190 0.00759 C113 1 2.08792 -6.94143 1.86821 0.00230 0.00058 0.00123 C114 1 3.22185 -5.60706 3.71794 0.00200 0.00356 0.00176 C115 1 -1.67294 -6.60970 -3.08970 0.00151 0.00168 0.00144 C116 1 3.91925 -3.64913 5.18250 0.00093 0.00165 0.00231 C117 1 0.00000 -7.35288 -1.40428 0.00100 0.03942 0.00759 C118 1 2.46267 3.76005 5.95313 0.00191 0.00385 0.00116 C119 1 -2.46267 7.00619 0.70077 0.00191 0.00183 0.00357 C120 1 -5.23852 0.81185 -5.28506 0.00099 0.00202 0.00146 C121 1 1.77345 -7.23013 0.47180 0.00288 0.00247 0.00232 C122 1 4.33703 -1.18022 5.95313 0.00366 0.00224 0.00116 C123 1 -1.40537 7.10919 1.73762 0.00147 0.00224 0.00131 C124 1 -4.06755 -2.79932 -5.58156 0.00168 0.00117 0.00217 C125 1 3.27627 -6.25466 2.38332 0.00232 0.00149 0.00116 C126 1 4.20244 -4.61160 4.08842 0.00265 0.00174 0.00312 C127 1 0.68922 6.42996 3.71794 0.00308 0.00268 0.00176 C128 1 1.67294 5.71946 4.53014 0.00151 0.00082 0.00205 C129 1 4.71525 -2.42232 5.28506 0.00128 0.00185 0.00146 C130 1 -4.32192 -1.40428 -5.94861 0.02319 0.00759 0.03190 C131 1 -4.71525 3.64381 -4.53014 0.00128 0.00115 0.00205 C132 1 -4.33703 4.79683 -3.71794 0.00366 0.00181 0.00176 C133 1 4.32192 1.40428 5.94861 0.02319 0.00759 0.03190 C134 1 -3.04171 6.57751 -1.73762 0.00236 0.00127 0.00131 C135 1 -2.39091 -4.73125 -5.28506 0.00187 0.00124 0.00146 C136 1 -2.12579 7.11565 -0.70077 0.00231 0.00130 0.00357 C137 1 4.93611 0.12615 5.58156 0.00113 0.00171 0.00217 C138 1 -0.68922 -6.20099 -4.08842 0.00308 0.00074 0.00312 C139 1 3.76086 3.73593 5.28506 0.00157 0.00161 0.00146 C140 1 -2.81501 -3.50406 -5.95313 0.00375 0.00210 0.00116 C141 1 1.02584 -6.98587 -2.38332 0.00151 0.00230 0.00116 C142 1 -4.20244 1.59442 -5.95313 0.00265 0.00338 0.00116 C143 1 0.00000 7.35288 1.40428 0.00100 0.03942 0.00759 C144 1 2.81501 -6.89171 -0.47180 0.00375 0.00059 0.00232 C145 1 1.02584 6.98587 2.38332 0.00151 0.00230 0.00116 C146 1 -3.91925 3.00343 -5.58156 0.00093 0.00182 0.00217 C147 1 4.68164 2.59979 5.18250 0.00143 0.00123 0.00231 C148 1 -1.02584 -5.25589 -5.18250 0.00151 0.00114 0.00231 C149 1 4.32192 -5.94861 1.40428 0.02319 0.03190 0.00759 C150 1 5.23852 -4.36403 3.08970 0.00099 0.00203 0.00144 C151 1 2.97355 5.69084 3.98868 0.00095 0.00084 0.00103 C152 1 0.68922 -6.42996 -3.71794 0.00308 0.00268 0.00176 C153 1 5.75065 -2.29026 4.33843 0.00078 0.00112 0.00090 C154 1 -3.27627 -0.66546 -6.66020 0.00232 0.00151 0.00113 C155 1 -3.08726 5.42182 -4.08842 0.00241 0.00206 0.00312 C156 1 -2.53165 6.33069 -3.08970 0.00199 0.00107 0.00144 C157 1 2.39091 -6.84298 -1.86821 0.00187 0.00146 0.00123 C158 1 3.95522 4.76146 4.33843 0.00098 0.00095 0.00090 C159 1 4.06755 -6.24420 -0.00764 0.00168 0.00163 0.00186 C160 1 -3.22185 0.81787 -6.67782 0.00200 0.00293 0.00269 C161 1 -0.71797 7.38655 -0.97797 0.00136 0.00114 0.00200 C162 1 5.99856 -3.19739 3.30625 0.00067 0.00101 0.00109 C163 1 5.95649 0.17635 4.53014 0.00088 0.00148 0.00205 C164 1 5.31565 -4.92540 1.73762 0.00085 0.00254 0.00131 C165 1 -1.77345 -2.81142 -6.67782 0.00288 0.00207 0.00269 C166 1 0.37953 7.44251 -0.00764 0.00133 0.00192 0.00186 C167 1 6.33119 -1.06945 3.98868 0.00077 0.00101 0.00103 C168 1 -2.08792 -1.43332 -7.04410 0.00230 0.00121 0.00062 C169 1 2.39091 6.84298 1.86821 0.00187 0.00146 0.00123 C170 1 3.30619 6.22069 2.74034 0.00110 0.00071 0.00097 C171 1 -2.67109 3.67644 -5.94861 0.01435 0.01973 0.03190 C172 1 -2.25941 4.85507 -5.18250 0.00174 0.00075 0.00231 C173 1 0.00000 -4.54433 -5.94861 0.00100 0.02438 0.03190 C174 1 5.68452 2.57170 4.08842 0.00101 0.00300 0.00312 C175 1 -1.18724 6.69301 -3.30625 0.00105 0.00060 0.00109 C176 1 1.67294 -5.71946 -4.53014 0.00151 0.00082 0.00205 C177 1 3.30619 -6.22069 -2.74034 0.00110 0.00071 0.00097 C178 1 -0.33264 7.18685 -2.31857 0.00111 0.00053 0.00106 C179 1 4.89456 4.71692 3.30625 0.00090 0.00081 0.00109 C180 1 -0.37953 -3.32156 -6.66020 0.00133 0.00242 0.00113 C181 1 6.32824 1.33148 3.71794 0.00321 0.00252 0.00176 C182 1 -2.00837 1.54280 -7.04410 0.00135 0.00223 0.00062 C183 1 4.92256 -5.55384 -0.97797 0.00094 0.00151 0.00200 C184 1 6.73231 -2.53722 2.31857 0.00063 0.00106 0.00106 C185 1 1.77345 7.23013 -0.47180 0.00288 0.00247 0.00232 C186 1 6.11048 -4.22061 0.70077 0.00133 0.00229 0.00357 C187 1 1.40537 -4.73351 -5.58156 0.00147 0.00143 0.00217 C188 1 4.49343 5.61877 2.31857 0.00093 0.00081 0.00106 C189 1 2.97355 -5.69084 -3.98868 0.00095 0.00084 0.00103 C190 1 -1.64532 2.91028 -6.66020 0.00183 0.00207 0.00113 C191 1 6.93789 -1.22208 2.74034 0.00059 0.00117 0.00097 C192 1 5.76923 3.63357 3.08970 0.00192 0.00119 0.00144 C193 1 2.81501 6.89171 0.47180 0.00375 0.00059 0.00232 C194 1 4.49343 -5.61877 -2.31857 0.00093 0.00081 0.00106 C195 1 -0.98166 -0.66872 -7.46501 0.00116 0.00106 0.00044 C196 1 -0.40112 6.17692 -4.33843 0.00119 0.00066 0.00090 C197 1 -0.84667 5.23301 -5.28506 0.00201 0.00101 0.00146 C198 1 -0.93934 0.72697 -7.46501 0.00103 0.00119 0.00044 C199 1 5.90228 -4.50717 -0.70077 0.00212 0.00159 0.00357 C200 1 6.80317 -2.96540 0.97797 0.00136 0.00115 0.00200 C201 1 0.98166 6.97597 -2.74034 0.00116 0.00061 0.00097 C202 1 6.96096 1.18312 2.38332 0.00193 0.00196 0.00116 C203 1 0.71797 -2.42865 -7.04410 0.00136 0.00222 0.00062 C204 1 2.08792 6.94143 -1.86821 0.00230 0.00058 0.00123 C205 1 7.24690 -0.15929 1.86821 0.00093 0.00219 0.00123 C206 1 0.33264 -1.14026 -7.46501 0.00111 0.00111 0.00044 C207 1 4.92256 5.55384 0.97797 0.00094 0.00151 0.00200 C208 1 3.95522 -4.76146 -4.33843 0.00098 0.00095 0.00090 C209 1 4.06755 6.24420 0.00764 0.00168 0.00163 0.00186 C210 1 0.93934 6.35180 -3.98868 0.00103 0.00074 0.00103 C211 1 -0.21776 3.31689 -6.67782 0.00283 0.00214 0.00269 C212 1 2.46267 -3.76005 -5.95313 0.00191 0.00385 0.00116 C213 1 6.32696 3.53345 1.73762 0.00250 0.00096 0.00131 C214 1 4.89456 -4.71692 -3.30625 0.00090 0.00081 0.00109 C215 1 0.21776 4.48947 -5.95313 0.00283 0.00323 0.00116 C216 1 0.40112 1.11801 -7.46501 0.00119 0.00102 0.00044 C217 1 2.12579 -2.55543 -6.67782 0.00231 0.00269 0.00269 C218 1 7.19553 -1.93890 0.00764 0.00181 0.00148 0.00186 C219 1 6.99301 2.27217 1.40428 0.03750 0.01222 0.00759 C220 1 6.32696 -3.53345 -1.73762 0.00250 0.00096 0.00131 C221 1 5.90228 4.50717 0.70077 0.00212 0.00159 0.00357 C222 1 3.76086 -3.73593 -5.28506 0.00157 0.00161 0.00146 C223 1 7.42429 -0.54758 0.47180 0.00151 0.00348 0.00232 C224 1 1.18724 -0.03601 -7.46501 0.00105 0.00116 0.00044 C225 1 3.27627 6.25466 -2.38332 0.00232 0.00149 0.00116 C226 1 0.84667 2.38683 -7.04410 0.00201 0.00166 0.00062 C227 1 5.76923 -3.63357 -3.08970 0.00192 0.00119 0.00144 C228 1 4.32192 5.94861 -1.40428 0.02319 0.03190 0.00759 C229 1 2.00837 5.61047 -4.53014 0.00135 0.00107 0.00205 C230 1 1.64532 4.65554 -5.58156 0.00183 0.00091 0.00217 C231 1 6.99301 -2.27217 -1.40428 0.03750 0.01222 0.00759 C232 1 7.19553 1.93890 -0.00764 0.00181 0.00148 0.00186 C233 1 3.22185 5.60706 -3.71794 0.00200 0.00356 0.00176 C234 1 3.04171 -1.38737 -6.66020 0.00236 0.00144 0.00113 C235 1 6.11048 4.22061 -0.70077 0.00133 0.00229 0.00357 C236 1 4.68164 -2.59979 -5.18250 0.00143 0.00123 0.00231 C237 1 7.42429 0.54758 -0.47180 0.00151 0.00348 0.00232 C238 1 2.53165 -0.06766 -7.04410 0.00199 0.00168 0.00062 C239 1 5.68452 -2.57170 -4.08842 0.00101 0.00300 0.00312 C240 1 5.31565 4.92540 -1.73762 0.00085 0.00254 0.00131 C241 1 2.25941 2.46411 -6.66020 0.00174 0.00215 0.00113 C242 1 2.67109 3.67644 -5.94861 0.01435 0.01973 0.03190 C243 1 6.80317 2.96540 -0.97797 0.00136 0.00115 0.00200 C244 1 6.96096 -1.18312 -2.38332 0.00193 0.00196 0.00116 C245 1 4.32192 -1.40428 -5.94861 0.02319 0.00759 0.03190 C246 1 3.08726 1.23208 -6.67782 0.00241 0.00260 0.00269 C247 1 7.24690 0.15929 -1.86821 0.00093 0.00219 0.00123 C248 1 4.20244 4.61160 -4.08842 0.00265 0.00174 0.00312 C249 1 6.32824 -1.33148 -3.71794 0.00321 0.00252 0.00176 C250 1 5.23852 4.36403 -3.08970 0.00099 0.00203 0.00144 C251 1 3.91925 3.64913 -5.18250 0.00093 0.00165 0.00231 C252 1 4.93611 -0.12615 -5.58156 0.00113 0.00171 0.00217 C253 1 6.73231 2.53722 -2.31857 0.00063 0.00106 0.00106 C254 1 4.33703 1.18022 -5.95313 0.00366 0.00224 0.00116 C255 1 5.95649 -0.17635 -4.53014 0.00088 0.00148 0.00205 C256 1 6.93789 1.22208 -2.74034 0.00059 0.00117 0.00097 C257 1 5.99856 3.19739 -3.30625 0.00067 0.00101 0.00109 C258 1 4.71525 2.42232 -5.28506 0.00128 0.00185 0.00146 C259 1 6.33119 1.06945 -3.98868 0.00077 0.00101 0.00103 C260 1 5.75065 2.29026 -4.33843 0.00078 0.00112 0.00090 * Atom defining the asymmetric unit for the found symmetry group. AVERAGE DIFFERENCE ON X,Y,Z,D 0.00268 0.00281 0.00287 0.00556 MAXIMUM DIFFERENCE ON X,Y,Z,D 0.04576 0.04806 0.03877 0.04921 DUE TO THE ATOMS C219 C117 C171 C117 Bond lengths and bond angles after symmetrization C1 -C2 1.3963 C1 -C5 1.3963 C1 -C18 1.4091 C6 -C7 1.4602 C6 -C44 1.4660 C6 -C65 1.4091 C7 -C6 1.4602 C7 -C8 1.4456 C7 -C79 1.4844 C10 -C9 1.4660 C10 -C11 1.4648 C10 -C99 1.4844 C11 -C10 1.4648 C11 -C79 1.4648 C11 -C116 1.4648 C2 -C1 -C5 108.000 C2 -C1 -C18 123.759 C5 -C1 -C18 124.483 C7 -C6 -C44 127.100 C7 -C6 -C65 114.706 C44 -C6 -C65 115.493 C6 -C7 -C8 115.010 C6 -C7 -C79 121.974 C8 -C7 -C79 120.395 C9 -C10 -C11 116.212 C9 -C10 -C99 119.377 C11 -C10 -C99 122.409 C10 -C11 -C79 118.564 C10 -C11 -C116 118.564 C79 -C11 -C116 118.564 Schoenflies symbol = I CSM = 0.0133 Molecular RMS = 0.0115 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 = 0.01 MAX. DIFF. (Angstrom)=0.0492 TYPE C5 0.3090169944 -0.9510565163 0.0000000000 0.9510565163 0.3090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 3 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0492 TYPE C5 -0.8090169944 -0.5877852523 0.0000000000 0.5877852523 -0.8090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 4 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0492 TYPE C5 -0.8090169944 0.5877852523 0.0000000000 -0.5877852523 -0.8090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 5 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0492 TYPE C5 0.3090169944 0.9510565163 0.0000000000 -0.9510565163 0.3090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 6 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0410 TYPE C2 1.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 7 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0492 TYPE C5 0.3090169944 -0.4253254042 -0.8506508083 0.4253254042 0.8618033988 -0.2763932023 0.8506508083 -0.2763932023 0.4472135955 8 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0410 TYPE C2 0.3090169944 0.9510565163 0.0000000000 0.9510565163 -0.3090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 9 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0014 TYPE C3 -0.3090169944 -0.9510565163 0.0000000000 0.4253254042 -0.1381966012 -0.8944271910 0.8506508083 -0.2763932023 0.4472135955 10 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0410 TYPE C2 -0.8090169944 0.5877852523 0.0000000000 0.5877852523 0.8090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 11 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0410 TYPE C2 -0.5000000000 -0.1624598481 0.8506508083 -0.1624598482 -0.9472135955 -0.2763932022 0.8506508083 -0.2763932023 0.4472135955 12 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0410 TYPE C2 -0.8090169944 -0.5877852523 0.0000000000 -0.5877852523 0.8090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 13 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0546 TYPE C3 0.0000000000 0.8506508084 0.5257311121 -0.5257311122 -0.4472135955 0.7236067978 0.8506508083 -0.2763932023 0.4472135955 14 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C2 0.3090169944 -0.9510565163 0.0000000000 -0.9510565163 -0.3090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 15 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0492 TYPE C5 0.5000000000 0.6881909602 -0.5257311121 -0.1624598481 0.6708203933 0.7236067977 0.8506508083 -0.2763932023 0.4472135955 16 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0410 TYPE C2 0.3090169944 -0.4253254042 -0.8506508083 -0.4253254042 -0.8618033988 0.2763932023 -0.8506508083 0.2763932023 -0.4472135955 17 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0492 TYPE C5 0.5000000000 0.6881909602 -0.5257311121 0.1624598481 -0.6708203933 -0.7236067977 -0.8506508083 0.2763932023 -0.4472135955 18 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0547 TYPE C3 0.0000000000 0.8506508084 0.5257311121 0.5257311122 0.4472135955 -0.7236067978 -0.8506508083 0.2763932023 -0.4472135955 19 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0014 TYPE C3 -0.5000000000 -0.1624598481 0.8506508083 0.1624598482 0.9472135955 0.2763932022 -0.8506508083 0.2763932023 -0.4472135955 20 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0492 TYPE C5 -0.3090169944 -0.9510565163 0.0000000000 -0.4253254042 0.1381966012 0.8944271910 -0.8506508083 0.2763932023 -0.4472135955 21 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0547 TYPE C3 -0.3090169944 -0.4253254042 -0.8506508083 0.9510565163 -0.1381966012 -0.2763932023 0.0000000000 -0.8944271910 0.4472135955 22 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0410 TYPE C2 -1.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.4472135955 -0.8944271910 0.0000000000 -0.8944271910 0.4472135955 23 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0014 TYPE C3 -0.3090169943 0.4253254042 0.8506508083 -0.9510565163 -0.1381966011 -0.2763932022 0.0000000000 -0.8944271910 0.4472135955 24 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0492 TYPE C5 0.8090169944 0.2628655560 0.5257311121 -0.5877852523 0.3618033989 0.7236067978 0.0000000000 -0.8944271910 0.4472135955 25 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0492 TYPE C5 0.8090169943 -0.2628655561 -0.5257311121 0.5877852523 0.3618033989 0.7236067977 0.0000000000 -0.8944271910 0.4472135955 26 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0492 TYPE C5 -0.3090169944 -0.4253254042 -0.8506508083 -0.9510565163 0.1381966012 0.2763932023 0.0000000000 0.8944271910 -0.4472135955 27 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0546 TYPE C3 0.8090169943 -0.2628655561 -0.5257311121 -0.5877852523 -0.3618033989 -0.7236067977 0.0000000000 0.8944271910 -0.4472135955 28 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0014 TYPE C3 0.8090169944 0.2628655560 0.5257311121 0.5877852523 -0.3618033989 -0.7236067978 0.0000000000 0.8944271910 -0.4472135955 29 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0492 TYPE C5 -0.3090169943 0.4253254042 0.8506508083 0.9510565163 0.1381966011 0.2763932022 0.0000000000 0.8944271910 -0.4472135955 30 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0410 TYPE C2 -1.0000000000 0.0000000000 0.0000000000 0.0000000000 0.4472135955 0.8944271910 0.0000000000 0.8944271910 -0.4472135955 31 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0410 TYPE C2 -0.5000000000 0.1624598482 -0.8506508083 0.1624598481 -0.9472135955 -0.2763932023 -0.8506508083 -0.2763932022 0.4472135955 32 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0547 TYPE C3 -0.3090169943 0.9510565163 0.0000000000 -0.4253254042 -0.1381966011 -0.8944271910 -0.8506508083 -0.2763932022 0.4472135955 33 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0492 TYPE C5 0.3090169944 0.4253254041 0.8506508083 -0.4253254041 0.8618033989 -0.2763932022 -0.8506508083 -0.2763932022 0.4472135955 34 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0492 TYPE C5 0.5000000000 -0.6881909603 0.5257311121 0.1624598482 0.6708203932 0.7236067978 -0.8506508083 -0.2763932022 0.4472135955 35 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0014 TYPE C3 -0.0000000001 -0.8506508083 -0.5257311121 0.5257311121 -0.4472135955 0.7236067977 -0.8506508083 -0.2763932022 0.4472135955 36 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0014 TYPE C3 -0.5000000000 0.1624598482 -0.8506508083 -0.1624598481 0.9472135955 0.2763932023 0.8506508083 0.2763932022 -0.4472135955 37 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0546 TYPE C3 -0.0000000001 -0.8506508083 -0.5257311121 -0.5257311121 0.4472135955 -0.7236067977 0.8506508083 0.2763932022 -0.4472135955 38 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0492 TYPE C5 0.5000000000 -0.6881909603 0.5257311121 -0.1624598482 -0.6708203932 -0.7236067978 0.8506508083 0.2763932022 -0.4472135955 39 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0410 TYPE C2 0.3090169944 0.4253254041 0.8506508083 0.4253254041 -0.8618033989 0.2763932022 0.8506508083 0.2763932022 -0.4472135955 40 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0492 TYPE C5 -0.3090169943 0.9510565163 0.0000000000 0.4253254042 0.1381966011 0.8944271910 0.8506508083 0.2763932022 -0.4472135955 41 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0014 TYPE C3 0.0000000000 0.5257311122 -0.8506508083 -0.8506508084 -0.4472135955 -0.2763932023 -0.5257311121 0.7236067978 0.4472135955 42 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0492 TYPE C5 0.8090169944 0.5877852523 0.0000000000 -0.2628655560 0.3618033989 -0.8944271910 -0.5257311121 0.7236067978 0.4472135955 43 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0492 TYPE C5 0.5000000000 -0.1624598482 0.8506508083 0.6881909603 0.6708203932 -0.2763932022 -0.5257311121 0.7236067978 0.4472135955 44 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0546 TYPE C3 -0.5000000000 -0.6881909602 0.5257311121 0.6881909602 0.0527864044 0.7236067978 -0.5257311121 0.7236067978 0.4472135955 45 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0410 TYPE C2 -0.8090169944 -0.2628655560 -0.5257311121 -0.2628655561 -0.6381966011 0.7236067977 -0.5257311121 0.7236067978 0.4472135955 46 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0547 TYPE C3 0.0000000000 0.5257311122 -0.8506508083 0.8506508084 0.4472135955 0.2763932023 0.5257311121 -0.7236067978 -0.4472135955 47 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0492 TYPE C5 -0.8090169944 -0.2628655560 -0.5257311121 0.2628655561 0.6381966011 -0.7236067977 0.5257311121 -0.7236067978 -0.4472135955 48 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0410 TYPE C2 -0.5000000000 -0.6881909602 0.5257311121 -0.6881909602 -0.0527864044 -0.7236067978 0.5257311121 -0.7236067978 -0.4472135955 49 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0492 TYPE C5 0.5000000000 -0.1624598482 0.8506508083 -0.6881909603 -0.6708203932 0.2763932022 0.5257311121 -0.7236067978 -0.4472135955 50 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0014 TYPE C3 0.8090169944 0.5877852523 0.0000000000 0.2628655560 -0.3618033989 0.8944271910 0.5257311121 -0.7236067978 -0.4472135955 51 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0492 TYPE C5 0.5000000000 0.1624598481 -0.8506508083 -0.6881909602 0.6708203933 -0.2763932023 0.5257311121 0.7236067977 0.4472135955 52 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0492 TYPE C5 0.8090169943 -0.5877852523 0.0000000000 0.2628655561 0.3618033989 -0.8944271910 0.5257311121 0.7236067977 0.4472135955 53 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0546 TYPE C3 -0.0000000001 -0.5257311121 0.8506508083 0.8506508083 -0.4472135955 -0.2763932022 0.5257311121 0.7236067977 0.4472135955 54 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0017 TYPE C2 -0.8090169944 0.2628655561 0.5257311121 0.2628655560 -0.6381966011 0.7236067978 0.5257311121 0.7236067977 0.4472135955 55 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0546 TYPE C3 -0.4999999999 0.6881909603 -0.5257311121 -0.6881909603 0.0527864045 0.7236067977 0.5257311121 0.7236067977 0.4472135955 56 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0492 TYPE C5 0.5000000000 0.1624598481 -0.8506508083 0.6881909602 -0.6708203933 0.2763932023 -0.5257311121 -0.7236067977 -0.4472135955 57 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0017 TYPE C2 -0.4999999999 0.6881909603 -0.5257311121 0.6881909603 -0.0527864045 -0.7236067977 -0.5257311121 -0.7236067977 -0.4472135955 58 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0492 TYPE C5 -0.8090169944 0.2628655561 0.5257311121 -0.2628655560 0.6381966011 -0.7236067978 -0.5257311121 -0.7236067977 -0.4472135955 59 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0546 TYPE C3 -0.0000000001 -0.5257311121 0.8506508083 -0.8506508083 0.4472135955 0.2763932022 -0.5257311121 -0.7236067977 -0.4472135955 60 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0546 TYPE C3 0.8090169943 -0.5877852523 0.0000000000 -0.2628655561 -0.3618033989 0.8944271910 -0.5257311121 -0.7236067977 -0.4472135955