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. 2009 Nov 21;65(Pt 12):o3162–o3163. doi: 10.1107/S160053680904865X
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)