| x | y | z | Uiso*/Ueq | ||
| N1 | 0.4209 (3) | 0.3324 (3) | 0.2893 (2) | 0.0459 (6) | |
| N2 | 0.7039 (3) | 0.5622 (3) | 0.3488 (3) | 0.0575 (7) | |
| N3 | 0.2169 (3) | 0.0593 (3) | 0.1258 (2) | 0.0451 (6) | |
| N4 | 0.1831 (3) | −0.2003 (3) | 0.0636 (2) | 0.0573 (7) | |
| O1 | −0.0360 (3) | 0.1203 (3) | 0.5805 (2) | 0.0937 (8) | |
| H1E | 0.0616 | 0.2167 | 0.6024 | 0.112* | |
| H1F | −0.0050 | 0.0476 | 0.5969 | 0.112* | |
| O2 | 0.7756 (3) | 0.5078 (3) | 0.9768 (2) | 0.0843 (8) | |
| H2C | 0.8861 | 0.5915 | 1.0009 | 0.101* | |
| H2D | 0.7822 | 0.4171 | 0.9644 | 0.101* | |
| C1 | 0.2299 (4) | 0.2083 (3) | 0.2103 (3) | 0.0511 (8) | |
| H1A | 0.1780 | 0.2595 | 0.1549 | 0.061* | |
| H1B | 0.1557 | 0.1745 | 0.2694 | 0.061* | |
| C2 | 0.1760 (4) | −0.0886 (4) | 0.1540 (3) | 0.0556 (8) | |
| H2 | 0.1458 | −0.1089 | 0.2303 | 0.067* | |
| C3 | 0.2331 (4) | −0.1197 (3) | −0.0318 (3) | 0.0454 (7) | |
| C4 | 0.2538 (3) | 0.0428 (3) | 0.0055 (3) | 0.0409 (7) | |
| C5 | 0.2971 (4) | 0.1488 (4) | −0.0736 (3) | 0.0531 (8) | |
| H5 | 0.3109 | 0.2568 | −0.0481 | 0.064* | |
| C6 | 0.3189 (4) | 0.0870 (4) | −0.1916 (3) | 0.0630 (9) | |
| H6 | 0.3456 | 0.1536 | −0.2485 | 0.076* | |
| C7 | 0.3019 (4) | −0.0730 (4) | −0.2280 (3) | 0.0610 (9) | |
| H7 | 0.3204 | −0.1096 | −0.3078 | 0.073* | |
| C8 | 0.2590 (4) | −0.1780 (4) | −0.1502 (3) | 0.0547 (8) | |
| H8 | 0.2475 | −0.2850 | −0.1759 | 0.066* | |
| C9 | 0.5360 (4) | 0.4721 (3) | 0.2616 (3) | 0.0553 (8) | |
| H9 | 0.4989 | 0.5015 | 0.1868 | 0.066* | |
| C10 | 0.6988 (4) | 0.4744 (3) | 0.4420 (3) | 0.0457 (7) | |
| C11 | 0.5243 (4) | 0.3304 (3) | 0.4066 (3) | 0.0431 (7) | |
| C12 | 0.4831 (4) | 0.2208 (4) | 0.4834 (3) | 0.0533 (8) | |
| H12 | 0.3658 | 0.1250 | 0.4595 | 0.064* | |
| C13 | 0.6236 (5) | 0.2602 (4) | 0.5962 (3) | 0.0643 (9) | |
| H13 | 0.6016 | 0.1883 | 0.6493 | 0.077* | |
| C14 | 0.7974 (4) | 0.4042 (4) | 0.6334 (3) | 0.0658 (9) | |
| H14 | 0.8887 | 0.4272 | 0.7112 | 0.079* | |
| C15 | 0.8376 (4) | 0.5132 (4) | 0.5586 (3) | 0.0571 (8) | |
| H15 | 0.9542 | 0.6104 | 0.5848 | 0.069* |