| x | y | z | Uiso*/Ueq | ||
| O1 | 0.11588 (7) | 0.8430 (3) | 0.11623 (4) | 0.0398 (4) | |
| O2 | 0.39188 (7) | −0.3435 (2) | 0.00066 (3) | 0.0295 (3) | |
| O3 | 0.52323 (6) | −0.2551 (2) | 0.03002 (3) | 0.0277 (3) | |
| N1 | 0.26607 (8) | 0.6069 (2) | 0.10400 (3) | 0.0232 (3) | |
| C1 | 0.15748 (10) | 0.9891 (3) | 0.13926 (4) | 0.0293 (4) | |
| C2 | 0.10809 (11) | 1.1871 (4) | 0.15946 (5) | 0.0387 (5) | |
| C3 | 0.14890 (11) | 1.3471 (3) | 0.18415 (5) | 0.0368 (5) | |
| C4 | 0.24458 (10) | 1.3336 (3) | 0.19194 (4) | 0.0273 (4) | |
| C5 | 0.28528 (12) | 1.5100 (3) | 0.21737 (4) | 0.0333 (4) | |
| C6 | 0.37653 (13) | 1.5035 (3) | 0.22449 (4) | 0.0367 (5) | |
| C7 | 0.43000 (12) | 1.3207 (3) | 0.20591 (5) | 0.0382 (5) | |
| C8 | 0.39165 (11) | 1.1460 (3) | 0.18077 (4) | 0.0328 (4) | |
| C9 | 0.29754 (10) | 1.1446 (3) | 0.17322 (4) | 0.0235 (4) | |
| C10 | 0.25387 (9) | 0.9658 (3) | 0.14694 (4) | 0.0227 (3) | |
| C11 | 0.30277 (9) | 0.7702 (3) | 0.12869 (4) | 0.0222 (3) | |
| C12 | 0.31172 (9) | 0.4082 (3) | 0.08444 (4) | 0.0216 (3) | |
| C13 | 0.26106 (9) | 0.2595 (3) | 0.05899 (4) | 0.0237 (4) | |
| C14 | 0.30229 (9) | 0.0589 (3) | 0.03908 (4) | 0.0236 (4) | |
| C15 | 0.39461 (9) | 0.0041 (3) | 0.04452 (4) | 0.0212 (3) | |
| C16 | 0.44479 (9) | 0.1537 (3) | 0.07000 (4) | 0.0237 (4) | |
| C17 | 0.40437 (9) | 0.3544 (3) | 0.08974 (4) | 0.0237 (4) | |
| C18 | 0.44065 (9) | −0.2106 (3) | 0.02406 (4) | 0.0224 (3) | |
| HO1 | 0.15250 | 0.74990 | 0.10550 | 0.0600* | |
| H2 | 0.04600 | 1.20430 | 0.15520 | 0.053 (6)* | |
| HO2 | 0.42310 | −0.45920 | −0.00880 | 0.0440* | |
| H3 | 0.11410 | 1.47080 | 0.19660 | 0.046 (5)* | |
| H5 | 0.24950 | 1.63300 | 0.22950 | 0.041 (5)* | |
| H6 | 0.40270 | 1.61950 | 0.24150 | 0.045 (5)* | |
| H7 | 0.49230 | 1.31630 | 0.21050 | 0.058 (6)* | |
| H8 | 0.42870 | 1.02670 | 0.16860 | 0.037 (5)* | |
| H11 | 0.36440 | 0.75340 | 0.13410 | 0.0270* | |
| H13 | 0.19960 | 0.29500 | 0.05540 | 0.0280* | |
| H14 | 0.26850 | −0.03930 | 0.02210 | 0.031 (4)* | |
| H16 | 0.50620 | 0.11760 | 0.07370 | 0.022 (4)* | |
| H17 | 0.43850 | 0.45380 | 0.10650 | 0.031 (4)* |