| x | y | z | Uiso*/Ueq | ||
| O1 | −0.3870 (7) | −0.0274 (2) | 0.8647 (2) | 0.0865 (10) | |
| O2 | −0.2837 (8) | −0.1310 (3) | 0.7632 (3) | 0.1130 (12) | |
| O3 | −0.0492 (8) | 0.3592 (2) | 0.7202 (2) | 0.1056 (12) | |
| O4 | 0.2630 (7) | 0.4310 (3) | 0.5801 (2) | 0.104 | |
| N1 | 0.1072 (8) | 0.3526 (3) | 0.6413 (3) | 0.0706 (10) | |
| N2 | 0.4396 (8) | 0.3293 (3) | 0.4457 (3) | 0.0842 (11) | |
| H2A | 0.4491 | 0.3936 | 0.4521 | 0.101* | |
| C1 | −0.3968 (13) | −0.2145 (4) | 1.0388 (4) | 0.127 (2) | |
| H1A | −0.5267 | −0.2746 | 1.0918 | 0.190* | |
| H1B | −0.3079 | −0.1811 | 1.0788 | 0.190* | |
| H1C | −0.2379 | −0.2511 | 1.0058 | 0.190* | |
| C2 | −0.5738 (10) | −0.1193 (4) | 0.9484 (4) | 0.1006 (16) | |
| H2B | −0.7339 | −0.0825 | 0.9819 | 0.121* | |
| H2C | −0.6696 | −0.1538 | 0.9100 | 0.121* | |
| C3 | −0.2502 (11) | −0.0448 (4) | 0.7781 (4) | 0.0809 (13) | |
| C4 | −0.0655 (9) | 0.0540 (3) | 0.6944 (3) | 0.0664 (11) | |
| C5 | −0.0537 (8) | 0.1582 (3) | 0.7019 (3) | 0.0592 (10) | |
| H5A | −0.1638 | 0.1678 | 0.7620 | 0.071* | |
| C6 | 0.1163 (8) | 0.2486 (3) | 0.6230 (3) | 0.0584 (10) | |
| C7 | 0.2859 (8) | 0.2413 (3) | 0.5268 (3) | 0.0588 (10) | |
| C8 | 0.2554 (10) | 0.1315 (4) | 0.5233 (3) | 0.0820 (13) | |
| H8A | 0.3503 | 0.1217 | 0.4612 | 0.098* | |
| C9 | 0.1030 (11) | 0.0445 (4) | 0.6018 (4) | 0.0834 (14) | |
| H9A | 0.1064 | −0.0264 | 0.5961 | 0.100* | |
| C10 | 0.5976 (13) | 0.3193 (4) | 0.3427 (4) | 0.129 (2) | |
| H10A | 0.8040 | 0.2821 | 0.3610 | 0.155* | |
| H10B | 0.4927 | 0.2659 | 0.3281 | 0.155* | |
| C11 | 0.6104 (14) | 0.4292 (5) | 0.2425 (4) | 0.138 (2) | |
| H11A | 0.7199 | 0.4821 | 0.2561 | 0.165* | |
| H11B | 0.4046 | 0.4674 | 0.2246 | 0.165* | |
| C12 | 0.7633 (11) | 0.4158 (4) | 0.1409 (3) | 0.1116 (17) | |
| H12A | 0.7768 | 0.4944 | 0.0758 | 0.167* | |
| H12B | 0.6465 | 0.3692 | 0.1229 | 0.167* | |
| H12C | 0.9645 | 0.3752 | 0.1591 | 0.167* |