| x | y | z | Uiso*/Ueq | ||
| C1 | 0.22606 (12) | 0.22945 (12) | 0.85547 (12) | 0.0266 (3) | |
| H1 | 0.1992 | 0.2950 | 0.8090 | 0.032* | |
| C2 | 0.16248 (12) | 0.22544 (12) | 0.97887 (12) | 0.0271 (3) | |
| C3 | 0.13663 (14) | 0.13054 (13) | 1.03713 (13) | 0.0310 (3) | |
| H3 | 0.1570 | 0.0660 | 0.9974 | 0.037* | |
| C4 | 0.08137 (14) | 0.12737 (14) | 1.15267 (14) | 0.0347 (3) | |
| H4 | 0.0644 | 0.0615 | 1.1912 | 0.042* | |
| C5 | 0.05172 (14) | 0.22147 (15) | 1.21021 (14) | 0.0376 (3) | |
| H5 | 0.0148 | 0.2200 | 1.2892 | 0.045* | |
| C6 | 0.07508 (15) | 0.31771 (14) | 1.15432 (14) | 0.0365 (3) | |
| H6 | 0.0533 | 0.3819 | 1.1942 | 0.044* | |
| C7 | 0.13097 (13) | 0.31993 (13) | 1.03861 (13) | 0.0312 (3) | |
| O8 | 0.15789 (13) | 0.41119 (10) | 0.97691 (11) | 0.0441 (3) | |
| C9 | 0.16598 (16) | 0.50775 (12) | 1.04698 (14) | 0.0360 (3) | |
| H9A | 0.2106 | 0.4957 | 1.1292 | 0.043* | |
| H9B | 0.0799 | 0.5356 | 1.0607 | 0.043* | |
| C10 | 0.23872 (16) | 0.58408 (13) | 0.97119 (14) | 0.0367 (3) | |
| H10A | 0.2017 | 0.5874 | 0.8846 | 0.044* | |
| H10B | 0.2362 | 0.6558 | 1.0081 | 0.044* | |
| O11 | 0.36498 (10) | 0.54650 (9) | 0.97231 (10) | 0.0380 (3) | |
| C12 | 0.43821 (16) | 0.59053 (13) | 0.87902 (14) | 0.0372 (3) | |
| H12A | 0.4594 | 0.6651 | 0.8995 | 0.045* | |
| H12B | 0.3899 | 0.5889 | 0.7975 | 0.045* | |
| C13 | 0.55719 (15) | 0.52654 (12) | 0.87280 (14) | 0.0338 (3) | |
| H13A | 0.6134 | 0.5571 | 0.8108 | 0.041* | |
| H13B | 0.6039 | 0.5252 | 0.9552 | 0.041* | |
| O14 | 0.51863 (10) | 0.42183 (9) | 0.83650 (11) | 0.0372 (2) | |
| C15 | 0.61093 (14) | 0.35024 (12) | 0.81031 (13) | 0.0298 (3) | |
| C16 | 0.74063 (14) | 0.37340 (13) | 0.81731 (15) | 0.0361 (3) | |
| H16 | 0.7694 | 0.4404 | 0.8472 | 0.043* | |
| C17 | 0.82748 (14) | 0.29860 (14) | 0.78062 (15) | 0.0388 (4) | |
| H17 | 0.9156 | 0.3150 | 0.7847 | 0.047* | |
| C18 | 0.78697 (14) | 0.20051 (13) | 0.73815 (15) | 0.0367 (4) | |
| H18 | 0.8465 | 0.1499 | 0.7114 | 0.044* | |
| C19 | 0.65764 (14) | 0.17656 (13) | 0.73505 (14) | 0.0325 (3) | |
| H19 | 0.6300 | 0.1085 | 0.7075 | 0.039* | |
| C20 | 0.56790 (13) | 0.25002 (12) | 0.77133 (12) | 0.0273 (3) | |
| C21 | 0.43077 (12) | 0.22008 (12) | 0.76601 (12) | 0.0269 (3) | |
| C22 | 0.37341 (13) | 0.17558 (12) | 0.66288 (13) | 0.0272 (3) | |
| C23 | 0.24979 (13) | 0.12495 (11) | 0.66886 (12) | 0.0255 (3) | |
| N24 | 0.19281 (12) | 0.13681 (10) | 0.78031 (11) | 0.0289 (3) | |
| H24 | 0.1137 (17) | 0.1140 (14) | 0.7817 (16) | 0.035* | |
| N25 | 0.36503 (11) | 0.22816 (11) | 0.87544 (11) | 0.0278 (2) | |
| H25 | 0.3951 (16) | 0.2792 (14) | 0.9247 (16) | 0.033* | |
| N1' | 0.43614 (11) | 0.17458 (10) | 0.54726 (10) | 0.0272 (2) | |
| C4' | 0.20023 (13) | 0.06475 (12) | 0.57082 (12) | 0.0280 (3) | |
| C5' | 0.27720 (14) | 0.04519 (14) | 0.45751 (13) | 0.0353 (3) | |
| H5A | 0.2425 | 0.0885 | 0.3869 | 0.042* | |
| H5B | 0.2699 | −0.0302 | 0.4331 | 0.042* | |
| C6' | 0.41709 (14) | 0.07292 (12) | 0.48401 (13) | 0.0306 (3) | |
| H6A | 0.4575 | 0.0165 | 0.5364 | 0.037* | |
| H6B | 0.4602 | 0.0747 | 0.4041 | 0.037* | |
| C7' | 0.39864 (15) | 0.26627 (13) | 0.46972 (15) | 0.0357 (3) | |
| H7A | 0.3881 | 0.3282 | 0.5248 | 0.043* | |
| H7B | 0.3151 | 0.2514 | 0.4269 | 0.043* | |
| C8' | 0.49217 (14) | 0.29427 (11) | 0.37288 (13) | 0.0301 (3) | |
| C9' | 0.44865 (17) | 0.34402 (13) | 0.26331 (15) | 0.0399 (4) | |
| H9 | 0.3599 | 0.3525 | 0.2462 | 0.048* | |
| C10' | 0.5333 (2) | 0.38131 (15) | 0.17872 (17) | 0.0510 (5) | |
| H10 | 0.5024 | 0.4164 | 0.1049 | 0.061* | |
| C11' | 0.6611 (2) | 0.36766 (15) | 0.20134 (18) | 0.0542 (5) | |
| H11 | 0.7189 | 0.3930 | 0.1431 | 0.065* | |
| C12' | 0.70637 (18) | 0.31703 (15) | 0.30879 (18) | 0.0474 (4) | |
| H12 | 0.7952 | 0.3070 | 0.3239 | 0.057* | |
| C13' | 0.62174 (15) | 0.28063 (13) | 0.39512 (15) | 0.0366 (3) | |
| H13 | 0.6531 | 0.2464 | 0.4693 | 0.044* | |
| C14' | 0.07571 (14) | 0.01805 (12) | 0.57658 (13) | 0.0298 (3) | |
| O1' | 0.00688 (10) | 0.02090 (9) | 0.66562 (9) | 0.0342 (2) | |
| O2' | 0.03869 (11) | −0.03237 (11) | 0.46902 (11) | 0.0452 (3) | |
| C15' | −0.08813 (17) | −0.07689 (17) | 0.46202 (18) | 0.0507 (5) | |
| H15A | −0.1111 | −0.1000 | 0.5462 | 0.061* | |
| H15B | −0.0901 | −0.1397 | 0.4068 | 0.061* | |
| C16' | −0.1818 (2) | 0.0022 (2) | 0.4129 (3) | 0.0858 (9) | |
| H16A | −0.2654 | −0.0313 | 0.4006 | 0.129* | |
| H16B | −0.1548 | 0.0298 | 0.3330 | 0.129* | |
| H16C | −0.1871 | 0.0605 | 0.4727 | 0.129* |