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 |