x | y | z | Uiso*/Ueq | Occ. (<1) | |
O1 | 0.43109 (9) | 0.4795 (2) | 0.06964 (12) | 0.0237 (4) | |
H1A | 0.4451 | 0.4043 | 0.0941 | 0.028* | |
O2 | 0.41763 (9) | 0.4374 (2) | −0.12954 (12) | 0.0238 (4) | |
H2A | 0.3885 | 0.3942 | −0.1142 | 0.029* | |
O3 | 0.54177 (8) | 0.39543 (17) | −0.15508 (11) | 0.0154 (3) | |
O4 | 0.59435 (9) | 0.59993 (18) | 0.05896 (11) | 0.0207 (4) | |
O5 | 0.64406 (13) | 0.6978 (2) | −0.07616 (17) | 0.0368 (7) | 0.917 (5) |
H5A | 0.6758 | 0.7505 | −0.0465 | 0.044* | 0.917 (5) |
C6 | 0.65945 (15) | 0.5684 (3) | −0.03927 (19) | 0.0294 (6) | 0.917 (5) |
H6A | 0.7026 | 0.5711 | 0.0158 | 0.035* | 0.917 (5) |
H6B | 0.6669 | 0.5091 | −0.0871 | 0.035* | 0.917 (5) |
O5' | 0.7150 (11) | 0.620 (3) | 0.0298 (15) | 0.040 (5) | 0.083 (5) |
H5' | 0.7025 | 0.6822 | 0.0573 | 0.059* | 0.083 (5) |
C6' | 0.65945 (15) | 0.5684 (3) | −0.03927 (19) | 0.0294 (6) | 0.083 (5) |
H6A' | 0.6756 | 0.4974 | −0.0722 | 0.035* | 0.083 (5) |
H6B' | 0.6391 | 0.6408 | −0.0854 | 0.035* | 0.083 (5) |
O6 | 0.58391 (8) | 0.16416 (19) | 0.41646 (12) | 0.0189 (4) | |
H6C | 0.6091 | 0.1016 | 0.4102 | 0.023* | |
O7 | 0.49901 (9) | 0.3003 (2) | 0.24149 (13) | 0.0260 (4) | |
H7A | 0.4845 | 0.3179 | 0.2853 | 0.031* | |
O8 | 0.57078 (8) | 0.42611 (17) | 0.14463 (11) | 0.0157 (3) | |
O9 | 0.70256 (8) | 0.41357 (17) | 0.38138 (11) | 0.0166 (4) | |
O11 | 0.77159 (9) | −0.27659 (17) | 0.45930 (12) | 0.0177 (4) | |
H11A | 0.7667 | −0.3267 | 0.5010 | 0.021* | |
O12 | 0.66776 (8) | −0.06812 (18) | 0.43729 (12) | 0.0178 (4) | |
H12C | 0.6448 | −0.1177 | 0.3926 | 0.021* | |
O13 | 0.70736 (8) | 0.18126 (17) | 0.39046 (11) | 0.0146 (3) | |
O14 | 0.87332 (8) | 0.03010 (17) | 0.53239 (11) | 0.0152 (3) | |
O15 | 0.84497 (9) | 0.26449 (19) | 0.60728 (12) | 0.0232 (4) | |
H15A | 0.8597 | 0.3377 | 0.6346 | 0.028* | |
O16 | 0.92260 (9) | −0.49406 (17) | 0.26437 (12) | 0.0186 (4) | |
H16A | 0.9550 | −0.5406 | 0.2600 | 0.022* | |
O17 | 0.87877 (8) | −0.40676 (18) | 0.41115 (11) | 0.0179 (4) | |
H17A | 0.8453 | −0.3770 | 0.4238 | 0.022* | |
O18 | 0.86032 (8) | −0.11803 (17) | 0.40904 (11) | 0.0139 (3) | |
O19 | 0.99620 (8) | −0.15637 (17) | 0.31140 (11) | 0.0154 (3) | |
O20 | 0.99809 (10) | 0.12933 (19) | 0.33502 (15) | 0.0297 (4) | |
H20A | 0.9622 | 0.1707 | 0.3035 | 0.045* | |
O21 | 0.79734 (9) | −0.43799 (18) | −0.12551 (11) | 0.0195 (4) | |
H21A | 0.7657 | −0.3839 | −0.1532 | 0.023* | |
O22 | 0.85197 (9) | −0.47175 (18) | 0.07245 (12) | 0.0198 (4) | |
H22A | 0.8666 | −0.4645 | 0.1313 | 0.024* | |
O23 | 0.91264 (8) | −0.24262 (17) | 0.17883 (11) | 0.0150 (3) | |
O24 | 0.91996 (8) | −0.15919 (18) | −0.05281 (11) | 0.0175 (4) | |
O25 | 1.04195 (9) | −0.1142 (2) | 0.11668 (12) | 0.0235 (4) | |
H25A | 1.0516 | −0.1317 | 0.0687 | 0.028* | |
O26 | 0.57670 (8) | −0.12304 (18) | −0.36578 (12) | 0.0212 (4) | |
H26A | 0.5657 | −0.1960 | −0.3951 | 0.025* | |
O27 | 0.68202 (9) | −0.29122 (18) | −0.23675 (13) | 0.0230 (4) | |
H27A | 0.6554 | −0.3069 | −0.2073 | 0.035* | |
O28 | 0.80158 (8) | −0.15711 (17) | −0.12746 (11) | 0.0147 (3) | |
O29 | 0.73057 (8) | 0.07842 (18) | −0.32427 (11) | 0.0159 (3) | |
O30 | 0.87316 (9) | 0.0327 (2) | −0.27399 (13) | 0.0238 (4) | |
H30C | 0.8677 | 0.0859 | −0.3190 | 0.036 (9)* | |
O31 | 0.42147 (8) | 0.30039 (18) | −0.29183 (12) | 0.0194 (4) | |
H31A | 0.4242 | 0.3384 | −0.2413 | 0.023* | |
O32 | 0.48828 (8) | 0.09599 (17) | −0.36044 (11) | 0.0174 (3) | |
H32A | 0.5137 | 0.0286 | −0.3554 | 0.021* | |
O33 | 0.63304 (8) | 0.11283 (16) | −0.28602 (11) | 0.0137 (3) | |
O34 | 0.58413 (8) | 0.46343 (16) | −0.27119 (11) | 0.0153 (3) | |
O35 | 0.65236 (8) | 0.44776 (18) | −0.39480 (11) | 0.0178 (4) | |
H35A | 0.6216 | 0.5041 | −0.3976 | 0.021* | |
O36 | 0.70072 (9) | 0.65475 (19) | 0.26713 (13) | 0.0251 (4) | |
H36 | 0.7188 | 0.6715 | 0.3248 | 0.030* | |
C1 | 0.54900 (12) | 0.5510 (3) | 0.10087 (16) | 0.0164 (5) | |
H1 | 0.5462 | 0.6171 | 0.1489 | 0.020* | |
C2 | 0.47733 (12) | 0.5308 (3) | 0.02720 (16) | 0.0170 (5) | |
H2 | 0.4599 | 0.6208 | −0.0002 | 0.020* | |
C3 | 0.48101 (11) | 0.4415 (3) | −0.05196 (15) | 0.0163 (5) | |
H3 | 0.4935 | 0.3481 | −0.0274 | 0.020* | |
C4 | 0.53467 (12) | 0.4933 (2) | −0.08968 (16) | 0.0162 (5) | |
H4 | 0.5197 | 0.5815 | −0.1221 | 0.019* | |
C5 | 0.60351 (12) | 0.5095 (3) | −0.00976 (16) | 0.0181 (5) | |
H5 | 0.6187 | 0.4199 | 0.0202 | 0.022* | |
C7 | 0.68164 (12) | 0.2994 (2) | 0.41849 (16) | 0.0161 (5) | |
H7 | 0.6998 | 0.3052 | 0.4886 | 0.019* | |
C8 | 0.60300 (12) | 0.2877 (3) | 0.38360 (16) | 0.0159 (5) | |
H8 | 0.5850 | 0.3637 | 0.4113 | 0.019* | |
C9 | 0.57234 (12) | 0.2998 (3) | 0.27719 (16) | 0.0160 (5) | |
H9 | 0.5878 | 0.2200 | 0.2499 | 0.019* | |
C10 | 0.60044 (12) | 0.4254 (3) | 0.24549 (15) | 0.0157 (5) | |
H10 | 0.5866 | 0.5080 | 0.2719 | 0.019* | |
C11 | 0.67885 (12) | 0.4133 (3) | 0.28019 (16) | 0.0164 (5) | |
H11 | 0.6908 | 0.3246 | 0.2590 | 0.020* | |
C12 | 0.71698 (13) | 0.5221 (3) | 0.24961 (18) | 0.0209 (5) | |
H12A | 0.7668 | 0.5079 | 0.2822 | 0.025* | |
H12B | 0.7073 | 0.5122 | 0.1813 | 0.025* | |
C13 | 0.85802 (12) | −0.1031 (2) | 0.49974 (16) | 0.0142 (5) | |
H13 | 0.8922 | −0.1654 | 0.5436 | 0.017* | |
C14 | 0.78611 (12) | −0.1431 (2) | 0.49470 (16) | 0.0151 (5) | |
H14 | 0.7839 | −0.1397 | 0.5593 | 0.018* | |
C15 | 0.73386 (11) | −0.0454 (2) | 0.43193 (16) | 0.0142 (5) | |
H15 | 0.7313 | −0.0574 | 0.3655 | 0.017* | |
C16 | 0.75377 (11) | 0.0987 (2) | 0.46217 (16) | 0.0140 (5) | |
H16 | 0.7475 | 0.1162 | 0.5234 | 0.017* | |
C17 | 0.82787 (12) | 0.1293 (2) | 0.47187 (16) | 0.0142 (5) | |
H17 | 0.8322 | 0.1264 | 0.4084 | 0.017* | |
C18 | 0.85261 (13) | 0.2635 (3) | 0.51694 (17) | 0.0188 (5) | |
H18A | 0.9013 | 0.2770 | 0.5244 | 0.023* | |
H18B | 0.8253 | 0.3369 | 0.4772 | 0.023* | |
C19 | 0.97083 (12) | −0.2731 (2) | 0.25883 (16) | 0.0146 (5) | |
H19 | 1.0073 | −0.3129 | 0.2382 | 0.018* | |
C20 | 0.94960 (12) | −0.3762 (2) | 0.31866 (16) | 0.0152 (5) | |
H20 | 0.9903 | −0.4010 | 0.3749 | 0.018* | |
C21 | 0.89510 (11) | −0.3156 (2) | 0.35013 (15) | 0.0138 (5) | |
H21 | 0.8530 | −0.3000 | 0.2936 | 0.017* | |
C22 | 0.91912 (11) | −0.1811 (2) | 0.39884 (15) | 0.0129 (5) | |
H22 | 0.9551 | −0.1961 | 0.4620 | 0.016* | |
C23 | 0.94635 (11) | −0.0876 (2) | 0.34095 (16) | 0.0139 (5) | |
H23 | 0.9074 | −0.0573 | 0.2842 | 0.017* | |
C24 | 0.98264 (13) | 0.0341 (3) | 0.39539 (18) | 0.0198 (5) | |
H24A | 0.9532 | 0.0773 | 0.4261 | 0.024* | |
H24B | 1.0257 | 0.0054 | 0.4451 | 0.024* | |
C25 | 0.86255 (12) | −0.2313 (2) | −0.11112 (16) | 0.0152 (5) | |
H25 | 0.8683 | −0.2489 | −0.1727 | 0.018* | |
C26 | 0.85543 (12) | −0.3653 (2) | −0.06681 (16) | 0.0162 (5) | |
H26 | 0.8971 | −0.4200 | −0.0604 | 0.019* | |
C27 | 0.85369 (12) | −0.3433 (2) | 0.03141 (16) | 0.0150 (5) | |
H27 | 0.8115 | −0.2916 | 0.0270 | 0.018* | |
C28 | 0.91664 (12) | −0.2633 (2) | 0.08818 (16) | 0.0143 (5) | |
H28 | 0.9589 | −0.3157 | 0.0942 | 0.017* | |
C29 | 0.91743 (12) | −0.1305 (3) | 0.03929 (16) | 0.0166 (5) | |
H29 | 0.8745 | −0.0795 | 0.0321 | 0.020* | |
C30 | 0.97906 (12) | −0.0434 (3) | 0.08994 (18) | 0.0206 (5) | |
H30A | 0.9807 | 0.0323 | 0.0485 | 0.025* | |
H30B | 0.9734 | −0.0050 | 0.1468 | 0.025* | |
C31 | 0.66024 (11) | 0.0500 (2) | −0.34856 (16) | 0.0147 (5) | |
H31 | 0.6349 | 0.0818 | −0.4141 | 0.018* | |
C32 | 0.64881 (12) | −0.1005 (3) | −0.34219 (16) | 0.0163 (5) | |
H32 | 0.6648 | −0.1489 | −0.3883 | 0.020* | |
C33 | 0.68954 (12) | −0.1496 (2) | −0.24365 (16) | 0.0156 (5) | |
H33 | 0.6725 | −0.1033 | −0.1977 | 0.019* | |
C34 | 0.76454 (12) | −0.1134 (2) | −0.22174 (15) | 0.0135 (5) | |
H34 | 0.7824 | −0.1603 | −0.2666 | 0.016* | |
C35 | 0.77121 (11) | 0.0386 (2) | −0.22966 (16) | 0.0148 (5) | |
H35 | 0.7525 | 0.0837 | −0.1850 | 0.018* | |
C36 | 0.84314 (12) | 0.0888 (3) | −0.21093 (17) | 0.0185 (5) | |
H36A | 0.8422 | 0.1881 | −0.2169 | 0.022* | |
H36B | 0.8721 | 0.0659 | −0.1456 | 0.022* | |
C37 | 0.52490 (12) | 0.4371 (2) | −0.24926 (15) | 0.0144 (5) | |
H37 | 0.4964 | 0.5206 | −0.2598 | 0.017* | |
C38 | 0.48255 (11) | 0.3247 (2) | −0.31085 (16) | 0.0145 (5) | |
H38 | 0.4692 | 0.3534 | −0.3780 | 0.017* | |
C39 | 0.52559 (12) | 0.1989 (2) | −0.29771 (16) | 0.0139 (5) | |
H39 | 0.5379 | 0.1666 | −0.2315 | 0.017* | |
C40 | 0.59077 (11) | 0.2293 (2) | −0.31679 (16) | 0.0125 (4) | |
H40 | 0.5799 | 0.2433 | −0.3856 | 0.015* | |
C41 | 0.62916 (12) | 0.3508 (2) | −0.26224 (16) | 0.0138 (5) | |
H41 | 0.6515 | 0.3266 | −0.1944 | 0.017* | |
C42 | 0.68285 (12) | 0.3999 (2) | −0.30030 (16) | 0.0157 (5) | |
H42A | 0.7096 | 0.4734 | −0.2599 | 0.019* | |
H42B | 0.7149 | 0.3255 | −0.2986 | 0.019* | |
O37 | 0.45907 (9) | 0.13938 (19) | 0.45062 (12) | 0.0208 (4) | |
H37A | 0.4952 (11) | 0.126 (3) | 0.4413 (19) | 0.025* | |
H37B | 0.4700 (14) | 0.134 (3) | 0.5099 (13) | 0.025* | |
O38 | 1.02376 (10) | 0.3565 (2) | 0.23620 (13) | 0.0248 (4) | |
H38A | 1.0311 (15) | 0.290 (2) | 0.271 (2) | 0.030* | |
H38B | 1.0561 (13) | 0.409 (3) | 0.250 (2) | 0.030* | |
O39 | 0.92858 (10) | 0.3215 (2) | 0.04040 (14) | 0.0299 (4) | |
H39A | 0.9075 (15) | 0.387 (3) | 0.055 (2) | 0.036* | |
H39B | 0.9646 (12) | 0.311 (3) | 0.0898 (17) | 0.036* | |
O40 | 0.75974 (10) | −0.3861 (2) | 0.60776 (14) | 0.0293 (4) | |
H40A | 0.7851 (14) | −0.456 (3) | 0.607 (2) | 0.035* | |
H40B | 0.7227 (11) | −0.433 (3) | 0.599 (2) | 0.035* | |
O41 | 1.11226 (10) | 0.0083 (2) | 0.28708 (14) | 0.0282 (4) | |
H41A | 1.0788 (13) | 0.038 (3) | 0.300 (2) | 0.034* | |
H41B | 1.0977 (15) | −0.029 (3) | 0.2341 (16) | 0.034* | |
O42 | 0.77658 (12) | 0.2871 (2) | −0.07080 (17) | 0.0400 (5) | |
H42C | 0.7787 (17) | 0.367 (2) | −0.090 (2) | 0.048* | |
H42D | 0.8137 (12) | 0.263 (4) | −0.036 (2) | 0.048* | |
O43 | 0.87096 (13) | 0.2433 (3) | 0.2749 (2) | 0.0585 (7) | |
O44 | 0.74718 (14) | 0.1038 (3) | 0.1869 (2) | 0.0523 (8) | 0.903 (5) |
O44' | 0.7000 (14) | 0.109 (3) | 0.1997 (19) | 0.0523 (8) | 0.097 (5) |
O45 | 0.70193 (13) | −0.1792 (3) | 0.1178 (2) | 0.0287 (7) | 0.803 (6) |
O45' | 0.7106 (6) | −0.1310 (13) | 0.1604 (9) | 0.0287 (7) | 0.197 (6) |
O46 | 0.68237 (15) | 0.1660 (4) | 0.0002 (3) | 0.0502 (11) | 0.884 (9) |
O46' | 0.6883 (13) | 0.103 (3) | −0.033 (2) | 0.0502 (11) | 0.116 (9) |
O47 | 0.7268 (7) | 0.8957 (15) | −0.0091 (10) | 0.044 (5)* | 0.167 (9) |
O48 | 0.8452 (15) | 0.143 (3) | 0.068 (2) | 0.043 (11)* | 0.081 (8) |
O49 | 0.7843 (16) | 0.013 (3) | 0.120 (2) | 0.030 (12)* | 0.062 (8) |
O50 | 0.8898 (15) | 0.167 (3) | 0.164 (2) | 0.022 (11)* | 0.060 (8) |
O51 | 0.744 (3) | 0.337 (5) | 0.111 (3) | 0.029 (18)* | 0.039 (8) |