| x | y | z | Uiso*/Ueq | Occ. (<1) | |
| N1 | 0.2839 (2) | 0.7068 (3) | 0.5952 (3) | 0.0290 (5) | |
| H1A | 0.2462 | 0.7953 | 0.5422 | 0.043* | 0.525 (13) |
| H1B | 0.2269 | 0.6348 | 0.6386 | 0.043* | 0.525 (13) |
| H1C | 0.3313 | 0.7653 | 0.6592 | 0.043* | 0.525 (13) |
| H1D | 0.2547 | 0.8030 | 0.5424 | 0.043* | 0.475 (13) |
| H1E | 0.2252 | 0.6685 | 0.6552 | 0.043* | 0.475 (13) |
| H1F | 0.3501 | 0.7474 | 0.6432 | 0.043* | 0.475 (13) |
| C2 | 0.3589 (9) | 0.5771 (12) | 0.5034 (11) | 0.027 (2) | 0.525 (13) |
| H2 | 0.4390 | 0.6396 | 0.4858 | 0.032* | 0.525 (13) |
| C21 | 0.2954 (9) | 0.5541 (8) | 0.3682 (7) | 0.034 (2) | 0.525 (13) |
| H21A | 0.2133 | 0.5043 | 0.3838 | 0.051* | 0.525 (13) |
| H21B | 0.3412 | 0.4660 | 0.3101 | 0.051* | 0.525 (13) |
| H21C | 0.2899 | 0.6769 | 0.3219 | 0.051* | 0.525 (13) |
| C2A | 0.3142 (10) | 0.5396 (15) | 0.5026 (12) | 0.027 (2) | 0.475 (13) |
| H2A | 0.2358 | 0.4795 | 0.4737 | 0.032* | 0.475 (13) |
| C21A | 0.3753 (8) | 0.6147 (11) | 0.3760 (8) | 0.035 (2) | 0.475 (13) |
| H21D | 0.4024 | 0.5091 | 0.3184 | 0.052* | 0.475 (13) |
| H21E | 0.4458 | 0.6913 | 0.4028 | 0.052* | 0.475 (13) |
| H21F | 0.3178 | 0.6929 | 0.3241 | 0.052* | 0.475 (13) |
| C3 | 0.3821 (3) | 0.4007 (4) | 0.5893 (4) | 0.0328 (7) | |
| H3A | 0.3024 | 0.3566 | 0.6246 | 0.039* | 0.525 (13) |
| H3B | 0.4341 | 0.4308 | 0.6697 | 0.039* | 0.525 (13) |
| H3C | 0.4454 | 0.4649 | 0.6448 | 0.039* | 0.475 (13) |
| H3D | 0.3222 | 0.3452 | 0.6540 | 0.039* | 0.475 (13) |
| N4 | 0.4396 (2) | 0.2468 (3) | 0.5090 (3) | 0.0253 (5) | |
| H4A | 0.5061 | 0.2925 | 0.4640 | 0.038* | |
| H4B | 0.3854 | 0.2007 | 0.4466 | 0.038* | |
| H4C | 0.4629 | 0.1526 | 0.5672 | 0.038* | |
| Cl1 | 0.18604 (6) | 0.05885 (8) | 0.42805 (6) | 0.0279 (2) | |
| Cl2 | 0.52155 (6) | 0.91848 (8) | 0.70308 (9) | 0.0328 (2) |