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. 2015 Apr 9;71(Pt 5):466–472. doi: 10.1107/S2056989015006854
x y z Uiso*/Ueq Occ. (<1)
C1 0.39192 (15) 0.71883 (11) 0.80546 (10) 0.0182 (4)
C2 0.29323 (15) 0.76771 (11) 0.87419 (10) 0.0178 (4)
H2 0.2366 0.8123 0.8455 0.021*
C3 0.33237 (15) 0.81694 (11) 0.93856 (10) 0.0167 (4)
H3 0.4227 0.8146 0.9212 0.02*
C4 0.31165 (16) 0.77206 (11) 1.02534 (11) 0.0199 (4)
H4 0.2234 0.767 1.0428 0.024*
C5 0.34803 (17) 0.82311 (11) 1.08803 (11) 0.0228 (4)
H5A 0.4373 0.8225 1.0739 0.027*
H5B 0.3297 0.7943 1.1439 0.027*
C6 0.27850 (17) 0.91845 (11) 1.08866 (11) 0.0231 (4)
H6A 0.1893 0.9196 1.1049 0.028*
H6B 0.3035 0.9513 1.1293 0.028*
C7 0.30713 (16) 0.96120 (11) 1.00303 (10) 0.0192 (4)
H7 0.3973 0.9604 0.9885 0.023*
C8 0.27009 (15) 0.91625 (11) 0.93435 (10) 0.0169 (4)
C9 0.32337 (16) 0.96195 (11) 0.85154 (10) 0.0196 (4)
H9B 0.285 1.0253 0.8542 0.024*
H9A 0.4116 0.9585 0.8511 0.024*
C10 0.31409 (16) 0.93271 (11) 0.76616 (10) 0.0196 (4)
H10 0.2326 0.9153 0.7703 0.024*
C11 0.41687 (15) 0.85809 (11) 0.72360 (10) 0.0184 (4)
H11 0.4345 0.8795 0.6642 0.022*
C12 0.53785 (16) 0.85012 (11) 0.75254 (10) 0.0201 (4)
C13 0.58295 (16) 0.77927 (11) 0.79574 (11) 0.0211 (4)
H13 0.659 0.7782 0.812 0.025*
C14 0.52260 (15) 0.70092 (11) 0.82067 (11) 0.0201 (4)
H14A 0.522 0.6854 0.8802 0.024*
H14B 0.5706 0.6499 0.7888 0.024*
C15 0.38464 (15) 0.76528 (11) 0.72002 (10) 0.0191 (4)
C16 0.25946 (16) 0.77064 (12) 0.69574 (11) 0.0225 (4)
H16A 0.1941 0.7916 0.7423 0.034*
H16B 0.2515 0.712 0.6819 0.034*
H16C 0.2529 0.8118 0.6476 0.034*
C17 0.47951 (17) 0.71477 (12) 0.65165 (11) 0.0237 (4)
H17B 0.4675 0.742 0.5973 0.036*
H17C 0.4692 0.6531 0.6547 0.036*
H17A 0.5623 0.7171 0.6594 0.036*
C18 0.60684 (17) 0.92447 (12) 0.72667 (12) 0.0278 (4)
H18A 0.6397 0.9233 0.667 0.042*
H18B 0.6745 0.9177 0.7569 0.042*
H18C 0.5513 0.9809 0.7392 0.042*
C19 0.13055 (15) 0.92911 (11) 0.94717 (11) 0.0214 (4)
H19C 0.1076 0.9005 0.9034 0.032*
H19A 0.0958 0.9924 0.945 0.032*
H19B 0.0988 0.9027 1.0013 0.032*
O20 0.22400 (11) 0.70057 (8) 0.91336 (7) 0.0214 (3)
C21 0.26240 (16) 0.62580 (12) 0.87360 (11) 0.0216 (4)
O22 0.35432 (11) 0.63298 (7) 0.80929 (7) 0.0215 (3)
O23 0.22106 (12) 0.56013 (8) 0.89208 (8) 0.0298 (3)
O24 0.24272 (10) 1.05356 (7) 1.00196 (7) 0.0201 (3)
C25 0.30152 (16) 1.11360 (11) 1.02153 (10) 0.0197 (4)
O26 0.39773 (11) 1.09511 (8) 1.04546 (8) 0.0283 (3)
C27 0.23598 (16) 1.20589 (11) 1.01040 (10) 0.0194 (4)
C28 0.29728 (17) 1.27379 (12) 1.01677 (11) 0.0231 (4)
H28 0.3782 1.2602 1.0278 0.028*
C29 0.24120 (18) 1.36072 (12) 1.00719 (11) 0.0272 (4)
H29 0.2837 1.4068 1.0113 0.033*
C30 0.12343 (18) 1.38076 (12) 0.99168 (11) 0.0275 (4)
H30 0.0847 1.4407 0.9855 0.033*
C31 0.06173 (17) 1.31401 (12) 0.98513 (12) 0.0276 (4)
H31 −0.0195 1.3281 0.9748 0.033*
C32 0.11788 (16) 1.22643 (12) 0.99364 (11) 0.0226 (4)
H32 0.0758 1.1806 0.988 0.027*
O33 0.32219 (12) 1.00634 (8) 0.70805 (8) 0.0276 (3)
H33 0.2664 1.049 0.7246 0.041*
O34 0.38701 (11) 0.68492 (7) 1.01813 (7) 0.0218 (3)
C35 0.33439 (17) 0.61646 (12) 1.06299 (11) 0.0248 (4)
H35A 0.2477 0.625 1.0568 0.03*
H35B 0.3774 0.5597 1.0387 0.03*
O36 0.33867 (12) 0.61094 (8) 1.14683 (7) 0.0288 (3)
C37 0.4588 (2) 0.58010 (15) 1.16272 (15) 0.0452 (6)
H37B 0.5132 0.6193 1.1335 0.068*
H37C 0.489 0.5201 1.1432 0.068*
H37A 0.457 0.5795 1.2224 0.068*
C1' 0.80525 (16) 0.74195 (11) 0.31038 (11) 0.0190 (4)
C2' 0.90913 (15) 0.67289 (11) 0.26359 (10) 0.0185 (4)
H2' 0.8711 0.6423 0.2274 0.022*
C3' 0.98195 (15) 0.60049 (11) 0.31378 (10) 0.0182 (4)
H3' 0.9397 0.6052 0.3731 0.022*
C4' 1.11310 (16) 0.61437 (11) 0.30982 (11) 0.0225 (4)
H4' 1.1551 0.6192 0.2506 0.027*
C5' 1.18605 (17) 0.53955 (12) 0.35504 (12) 0.0274 (4)
H5'A 1.1505 0.5397 0.415 0.033*
H5'B 1.2718 0.5483 0.3478 0.033*
C6' 1.18424 (17) 0.45122 (12) 0.32163 (12) 0.0265 (4)
H6'A 1.2218 0.4501 0.262 0.032*
H6'B 1.2321 0.4028 0.3514 0.032*
C7' 1.05332 (16) 0.43877 (11) 0.33368 (11) 0.0216 (4)
H7' 1.0172 0.4405 0.3942 0.026*
C8' 0.97153 (15) 0.50882 (11) 0.28678 (10) 0.0188 (4)
C9' 0.83902 (16) 0.49154 (11) 0.31629 (11) 0.0205 (4)
H9'A 0.8245 0.4886 0.3776 0.025*
H9'B 0.84 0.4314 0.2995 0.025*
C10' 0.72291 (15) 0.55088 (11) 0.29171 (11) 0.0193 (4)
H10' 0.7401 0.5667 0.2309 0.023*
C11' 0.66133 (16) 0.63631 (11) 0.33978 (10) 0.0189 (4)
H11' 0.5715 0.6377 0.3454 0.023*
C12' 0.68111 (15) 0.62936 (11) 0.42879 (11) 0.0191 (4)
C13' 0.74589 (16) 0.68057 (11) 0.45440 (11) 0.0211 (4)
H13' 0.7548 0.6732 0.5108 0.025*
C14' 0.80599 (16) 0.74896 (12) 0.40147 (11) 0.0220 (4)
H14D 0.8917 0.7418 0.4094 0.026*
H14E 0.7625 0.8084 0.4191 0.026*
C15' 0.67950 (16) 0.72807 (11) 0.29790 (11) 0.0199 (4)
C16' 0.66754 (17) 0.73683 (12) 0.20653 (11) 0.0237 (4)
H16D 0.7362 0.6974 0.1743 0.036*
H16E 0.6686 0.798 0.1857 0.036*
H16F 0.5902 0.7207 0.2012 0.036*
C17' 0.57506 (16) 0.79806 (11) 0.34144 (12) 0.0237 (4)
H17D 0.5714 0.7911 0.4015 0.036*
H17E 0.497 0.7904 0.3288 0.036*
H17F 0.5903 0.8572 0.3218 0.036*
C18' 0.61846 (17) 0.56509 (12) 0.48620 (11) 0.0264 (4)
H18D 0.5294 0.5838 0.4921 0.04*
H18E 0.6417 0.5631 0.5406 0.04*
H18F 0.6433 0.5063 0.4635 0.04*
C19' 1.01302 (17) 0.49893 (12) 0.19299 (11) 0.0237 (4)
H19D 1.0253 0.4366 0.1806 0.035*
H19E 1.0902 0.5205 0.1742 0.035*
H19F 0.9501 0.5335 0.1642 0.035*
O20' 0.98878 (11) 0.72516 (7) 0.20899 (7) 0.0218 (3)
C21' 0.93856 (16) 0.81059 (12) 0.21184 (11) 0.0219 (4)
O22' 0.83303 (11) 0.82463 (7) 0.26720 (7) 0.0230 (3)
O23' 0.98135 (12) 0.86793 (8) 0.17053 (8) 0.0291 (3)
O24' 1.05092 (11) 0.35259 (7) 0.30544 (7) 0.0232 (3)
C25' 1.05285 (16) 0.28473 (12) 0.36162 (11) 0.0230 (4)
O26' 1.05309 (14) 0.29155 (9) 0.43359 (8) 0.0366 (4)
C27' 1.05285 (16) 0.20029 (11) 0.32452 (11) 0.0226 (4)
C28' 1.03407 (19) 0.12820 (13) 0.37777 (13) 0.0328 (5)
H28' 1.0236 0.1332 0.4359 0.039*
C29' 1.0305 (2) 0.04866 (13) 0.34638 (14) 0.0403 (5)
H29' 1.0167 −0.0006 0.3831 0.048*
C30' 1.04693 (18) 0.04084 (13) 0.26221 (13) 0.0343 (5)
H30' 1.044 −0.0137 0.2409 0.041*
C31' 1.06757 (16) 0.11189 (12) 0.20896 (12) 0.0270 (4)
H31' 1.0804 0.1059 0.1508 0.032*
C32' 1.06975 (15) 0.19203 (12) 0.23947 (11) 0.0231 (4)
H32' 1.0828 0.2412 0.2024 0.028*
O33' 0.62847 (11) 0.49828 (8) 0.30885 (8) 0.0254 (3)
H33' 0.6435 0.4595 0.2736 0.038*
O34' 1.09963 (11) 0.69699 (8) 0.34778 (8) 0.0255 (3)
C35' 1.1978 (2) 0.74151 (14) 0.32338 (13) 0.0370 (5)
H35D 1.2264 0.7375 0.2628 0.044*
H35F 1.1685 0.8047 0.335 0.044*
O36' 1.29654 (12) 0.70912 (10) 0.36255 (10) 0.0446 (4)
C37' 1.2687 (2) 0.72296 (17) 0.44817 (15) 0.0529 (7)
H37D 1.3415 0.6998 0.4725 0.079*
H37E 1.2021 0.6923 0.4747 0.079*
H37F 1.2432 0.7864 0.4569 0.079*
C1P 0.2437 (5) 0.9991 (4) 0.5096 (4) 0.0466 (14) 0.5
H1PA 0.2192 1.0095 0.569 0.07* 0.5
H1PB 0.1943 0.9599 0.4945 0.07* 0.5
H1PC 0.2307 1.0555 0.4777 0.07* 0.5
C2P 0.3778 (6) 0.9566 (6) 0.4905 (6) 0.0345 (17) 0.5
H2PA 0.4002 0.942 0.4314 0.041* 0.5
H2PB 0.3906 0.9007 0.5242 0.041* 0.5
C3P 0.4624 (5) 1.0156 (5) 0.5077 (5) 0.036 (3) 0.5
H3PA 0.4536 1.0696 0.471 0.043* 0.5
H3PB 0.4357 1.0338 0.5656 0.043* 0.5
C4P 0.5962 (7) 0.9719 (8) 0.4947 (7) 0.044 (2) 0.5
H4PA 0.6228 0.9528 0.437 0.053* 0.5
H4PB 0.6055 0.9184 0.5322 0.053* 0.5
C5P 0.6788 (7) 1.0321 (6) 0.5108 (6) 0.047 (2) 0.5
H5PA 0.6741 1.0834 0.4715 0.07* 0.5
H5PB 0.7636 0.9998 0.5038 0.07* 0.5
H5PC 0.6521 1.0522 0.5675 0.07* 0.5