| x | y | z | Uiso*/Ueq | ||
| O1 | 0.32809 (17) | 0.4483 (5) | 0.63327 (19) | 0.1695 (16) | |
| O2 | 0.41693 (14) | 0.3584 (4) | 0.72174 (17) | 0.1199 (10) | |
| O3 | 0.32302 (9) | 0.0896 (4) | 0.16616 (14) | 0.1091 (9) | |
| O4 | 0.37172 (7) | −0.0126 (3) | 0.31106 (12) | 0.0661 (5) | |
| N1 | 0.38276 (16) | 0.3893 (3) | 0.6442 (2) | 0.0884 (8) | |
| N2 | 0.47726 (9) | 0.2300 (3) | 0.32241 (12) | 0.0540 (5) | |
| N3 | 0.54350 (8) | 0.1630 (3) | 0.33902 (12) | 0.0564 (5) | |
| C1 | 0.40750 (14) | 0.3493 (3) | 0.55998 (17) | 0.0636 (7) | |
| C2 | 0.36884 (14) | 0.3910 (4) | 0.4717 (2) | 0.0716 (8) | |
| H1 | 0.3273 | 0.4430 | 0.4653 | 0.086* | |
| C3 | 0.39257 (13) | 0.3545 (3) | 0.39242 (18) | 0.0654 (7) | |
| H2 | 0.3678 | 0.3856 | 0.3325 | 0.078* | |
| C4 | 0.45413 (11) | 0.2706 (3) | 0.40419 (15) | 0.0520 (5) | |
| C5 | 0.49295 (12) | 0.2332 (3) | 0.49362 (16) | 0.0590 (6) | |
| H3 | 0.5346 | 0.1811 | 0.5008 | 0.071* | |
| C6 | 0.46928 (13) | 0.2741 (4) | 0.57236 (17) | 0.0660 (7) | |
| H4 | 0.4950 | 0.2507 | 0.6328 | 0.079* | |
| C7 | 0.43585 (10) | 0.1682 (3) | 0.23753 (15) | 0.0541 (6) | |
| C8 | 0.36944 (12) | 0.0780 (4) | 0.23316 (18) | 0.0651 (7) | |
| C9 | 0.30977 (13) | −0.0998 (5) | 0.3205 (2) | 0.0867 (10) | |
| H5 | 0.3033 | −0.2111 | 0.2854 | 0.104* | |
| H6 | 0.2720 | −0.0227 | 0.2954 | 0.104* | |
| C10 | 0.31545 (15) | −0.1344 (5) | 0.4218 (2) | 0.1016 (12) | |
| H7 | 0.2749 | −0.1864 | 0.4299 | 0.122* | |
| H8 | 0.3236 | −0.0241 | 0.4562 | 0.122* | |
| H9 | 0.3516 | −0.2153 | 0.4453 | 0.122* |