| x | y | z | Uiso*/Ueq | ||
| C1' | −0.18648 (9) | 0.69929 (8) | 0.22865 (5) | 0.03405 (16) | |
| H1' | −0.2631 | 0.7423 | 0.2493 | 0.041* | |
| C2' | −0.12028 (8) | 0.74007 (7) | 0.15872 (5) | 0.02883 (13) | |
| H2' | −0.1553 | 0.8087 | 0.1329 | 0.035* | |
| C2 | 0.40705 (7) | 0.72005 (6) | 0.13520 (4) | 0.02074 (10) | |
| C3' | −0.00246 (7) | 0.68003 (6) | 0.12659 (4) | 0.02299 (11) | |
| C3 | 0.58917 (7) | 0.58558 (7) | 0.08145 (4) | 0.02531 (12) | |
| C4 | 0.67040 (8) | 0.47195 (8) | 0.09881 (5) | 0.03082 (14) | |
| H40 | 0.6397 | 0.4094 | 0.0625 | 0.046* | |
| H41 | 0.6534 | 0.4471 | 0.1533 | 0.046* | |
| H42 | 0.7702 | 0.4865 | 0.0917 | 0.046* | |
| C4' | 0.04426 (8) | 0.57608 (7) | 0.16569 (5) | 0.02818 (13) | |
| H4' | 0.1221 | 0.5340 | 0.1458 | 0.034* | |
| C5 | 0.24444 (7) | 0.89236 (6) | 0.09425 (4) | 0.02261 (11) | |
| C5' | −0.02462 (10) | 0.53384 (8) | 0.23496 (5) | 0.03469 (17) | |
| H5' | 0.0073 | 0.4631 | 0.2595 | 0.042* | |
| C6 | 0.10835 (8) | 0.85717 (6) | 0.04946 (4) | 0.02444 (12) | |
| H61 | 0.1172 | 0.8834 | −0.0060 | 0.029* | |
| H62 | 0.0302 | 0.9021 | 0.0728 | 0.029* | |
| C6' | −0.13955 (10) | 0.59549 (9) | 0.26777 (5) | 0.03553 (17) | |
| C7' | −0.21196 (14) | 0.55330 (13) | 0.34392 (6) | 0.0557 (3) | |
| H70' | −0.1661 | 0.4813 | 0.3634 | 0.083* | |
| H71' | −0.3103 | 0.5363 | 0.3325 | 0.083* | |
| H72' | −0.2054 | 0.6155 | 0.3841 | 0.083* | |
| C7 | 0.06784 (7) | 0.72237 (6) | 0.04914 (4) | 0.02407 (11) | |
| C8 | −0.02971 (10) | 0.69513 (9) | −0.02232 (5) | 0.03593 (17) | |
| H80 | 0.0164 | 0.7187 | −0.0713 | 0.054* | |
| H81 | −0.1169 | 0.7395 | −0.0168 | 0.054* | |
| H82 | −0.0501 | 0.6100 | −0.0239 | 0.054* | |
| C9 | 0.27064 (10) | 1.02844 (7) | 0.08864 (5) | 0.03188 (15) | |
| H90 | 0.3533 | 1.0493 | 0.1200 | 0.048* | |
| H91 | 0.1895 | 1.0711 | 0.1090 | 0.048* | |
| H92 | 0.2855 | 1.0505 | 0.0334 | 0.048* | |
| C41 | 0.15568 (7) | 0.88983 (6) | 0.23768 (4) | 0.02220 (11) | |
| C42 | 0.16402 (9) | 0.82781 (7) | 0.31792 (4) | 0.02797 (13) | |
| H420 | 0.1094 | 0.7544 | 0.3161 | 0.042* | |
| H421 | 0.1265 | 0.8802 | 0.3587 | 0.042* | |
| H422 | 0.2615 | 0.8091 | 0.3304 | 0.042* | |
| N1 | 0.49426 (6) | 0.61997 (5) | 0.14026 (3) | 0.02274 (10) | |
| N3 | 0.32596 (6) | 0.74595 (5) | 0.19539 (3) | 0.02162 (10) | |
| N4 | 0.24397 (6) | 0.84788 (5) | 0.17882 (3) | 0.02167 (10) | |
| O1 | 0.60479 (7) | 0.64374 (7) | 0.01970 (4) | 0.03731 (14) | |
| O2 | 0.07229 (6) | 0.97409 (5) | 0.22442 (3) | 0.02734 (10) | |
| S1 | 0.400452 (18) | 0.813333 (16) | 0.050251 (10) | 0.02473 (5) | |
| H4 | 0.4838 (13) | 0.5774 (12) | 0.1853 (8) | 0.036 (3)* | |
| H7 | 0.1540 (12) | 0.6750 (10) | 0.0411 (7) | 0.028 (3)* |