| x | y | z | Uiso*/Ueq | ||
| O1 | 0.8903 (3) | 0.3923 (5) | 0.9651 (2) | 0.1022 (11) | |
| O2 | 0.8075 (3) | 0.2944 (5) | 0.8476 (2) | 0.1053 (12) | |
| O3 | −0.2355 (3) | −0.1305 (6) | 0.2733 (2) | 0.1165 (13) | |
| O4 | −0.2358 (2) | 0.0205 (5) | 0.3874 (2) | 0.0933 (10) | |
| N1 | 0.9792 (3) | −0.4285 (6) | 0.7823 (3) | 0.0911 (13) | |
| N2 | 0.8813 (3) | 0.2924 (5) | 0.9055 (2) | 0.0679 (9) | |
| N3 | 0.1646 (3) | 0.3683 (6) | 0.4808 (3) | 0.0913 (12) | |
| N4 | −0.1954 (3) | −0.0405 (6) | 0.3328 (3) | 0.0848 (12) | |
| C1 | 0.8268 (3) | −0.0774 (7) | 0.8368 (3) | 0.0923 (16) | |
| H1A | 0.7835 | 0.0171 | 0.8470 | 0.139* | |
| H1B | 0.8181 | −0.1816 | 0.8713 | 0.139* | |
| H1C | 0.8128 | −0.1092 | 0.7755 | 0.139* | |
| C2 | 0.9291 (3) | −0.0132 (5) | 0.8624 (2) | 0.0510 (9) | |
| C3 | 0.9574 (2) | 0.1578 (5) | 0.8973 (2) | 0.0485 (9) | |
| C4 | 1.0540 (3) | 0.2126 (6) | 0.9250 (2) | 0.0674 (11) | |
| H4A | 1.0702 | 0.3263 | 0.9494 | 0.081* | |
| C5 | 1.1250 (3) | 0.0870 (7) | 0.9140 (3) | 0.0735 (12) | |
| H5A | 1.1903 | 0.1195 | 0.9309 | 0.088* | |
| C6 | 1.1036 (3) | −0.0738 (6) | 0.8811 (3) | 0.0687 (11) | |
| H6A | 1.1534 | −0.1538 | 0.8760 | 0.082* | |
| C7 | 1.0072 (3) | −0.1268 (5) | 0.8534 (2) | 0.0538 (9) | |
| C8 | 0.9868 (3) | −0.3022 (6) | 0.8160 (3) | 0.0743 (13) | |
| C9 | −0.0871 (3) | 0.2856 (5) | 0.4071 (3) | 0.0707 (11) | |
| H9A | −0.0390 | 0.3709 | 0.4351 | 0.106* | |
| H9B | −0.1311 | 0.2595 | 0.4455 | 0.106* | |
| H9C | −0.1228 | 0.3360 | 0.3531 | 0.106* | |
| C10 | −0.0378 (3) | 0.1138 (5) | 0.3880 (2) | 0.0472 (8) | |
| C11 | −0.0849 (3) | −0.0391 (6) | 0.3503 (2) | 0.0573 (10) | |
| C12 | −0.0389 (3) | −0.1889 (6) | 0.3260 (2) | 0.0669 (11) | |
| H12A | −0.0752 | −0.2850 | 0.2977 | 0.080* | |
| C13 | 0.0618 (3) | −0.1963 (6) | 0.3435 (3) | 0.0733 (12) | |
| H13A | 0.0943 | −0.2984 | 0.3295 | 0.088* | |
| C14 | 0.1137 (3) | −0.0442 (5) | 0.3834 (2) | 0.0609 (10) | |
| H14A | 0.1814 | −0.0446 | 0.3950 | 0.073* | |
| C15 | 0.0650 (3) | 0.1033 (5) | 0.4049 (2) | 0.0509 (9) | |
| C16 | 0.1190 (3) | 0.2561 (6) | 0.4443 (3) | 0.0646 (11) |