| x | y | z | Uiso*/Ueq | ||
| N1 | 0.56207 (12) | 0.65987 (12) | 0.17350 (18) | 0.0344 (4) | |
| H1 | 0.5639 | 0.7245 | 0.1662 | 0.041* | |
| N3 | 0.36346 (13) | 0.52444 (13) | 0.37792 (19) | 0.0368 (4) | |
| H3A | 0.3600 | 0.5892 | 0.3818 | 0.044* | |
| C1 | 0.62505 (14) | 0.60404 (14) | 0.1236 (2) | 0.0313 (4) | |
| N2 | 0.68458 (13) | 0.64965 (13) | 0.0611 (2) | 0.0413 (4) | |
| H2A | 0.6831 | 0.7143 | 0.0523 | 0.050* | |
| H2B | 0.7247 | 0.6146 | 0.0292 | 0.050* | |
| N6 | 0.40734 (13) | 0.37577 (12) | 0.33322 (19) | 0.0382 (4) | |
| N4 | 0.31050 (14) | 0.45963 (13) | 0.4305 (2) | 0.0428 (4) | |
| C6 | 0.42266 (14) | 0.47298 (14) | 0.3184 (2) | 0.0310 (4) | |
| N5 | 0.33724 (14) | 0.37053 (13) | 0.4030 (2) | 0.0430 (4) | |
| C4 | 0.49237 (14) | 0.51714 (13) | 0.2516 (2) | 0.0304 (4) | |
| C2 | 0.62316 (14) | 0.49827 (14) | 0.1406 (2) | 0.0333 (4) | |
| H2 | 0.6657 | 0.4574 | 0.1086 | 0.040* | |
| C3 | 0.55896 (15) | 0.45611 (14) | 0.2039 (2) | 0.0336 (4) | |
| H3 | 0.5587 | 0.3864 | 0.2160 | 0.040* | |
| C5 | 0.49636 (15) | 0.61909 (14) | 0.2344 (2) | 0.0337 (4) | |
| H5 | 0.4537 | 0.6610 | 0.2646 | 0.040* | |
| N7 | 0.92034 (13) | 0.39582 (12) | 0.30105 (18) | 0.0364 (4) | |
| H7 | 0.9131 | 0.4604 | 0.2998 | 0.044* | |
| N9 | 1.13591 (12) | 0.26242 (13) | 0.12521 (19) | 0.0367 (4) | |
| H9A | 1.1409 | 0.3272 | 0.1246 | 0.044* | |
| N8 | 0.80738 (13) | 0.38416 (13) | 0.4302 (2) | 0.0422 (4) | |
| H8A | 0.8043 | 0.4490 | 0.4319 | 0.051* | |
| H8B | 0.7726 | 0.3485 | 0.4708 | 0.051* | |
| C7 | 0.86565 (14) | 0.33931 (15) | 0.3650 (2) | 0.0329 (4) | |
| N10 | 1.19013 (14) | 0.19768 (13) | 0.0747 (2) | 0.0425 (4) | |
| N12 | 1.08698 (13) | 0.11357 (12) | 0.15986 (19) | 0.0374 (4) | |
| C12 | 1.07262 (14) | 0.21051 (14) | 0.1769 (2) | 0.0311 (4) | |
| N11 | 1.16049 (14) | 0.10833 (13) | 0.0959 (2) | 0.0429 (4) | |
| C10 | 1.00037 (14) | 0.25408 (14) | 0.2397 (2) | 0.0304 (4) | |
| C9 | 0.94263 (15) | 0.19202 (14) | 0.3023 (2) | 0.0339 (4) | |
| H9 | 0.9504 | 0.1222 | 0.3025 | 0.041* | |
| C11 | 0.98593 (16) | 0.35597 (14) | 0.2389 (2) | 0.0363 (4) | |
| H11 | 1.0211 | 0.3983 | 0.1957 | 0.044* | |
| C8 | 0.87624 (15) | 0.23312 (15) | 0.3618 (2) | 0.0337 (4) | |
| H8 | 0.8378 | 0.1915 | 0.4004 | 0.040* | |
| Cl1 | 0.84188 (4) | 0.97883 (4) | 0.45292 (7) | 0.04632 (17) | |
| Cl2 | 0.65611 (4) | 0.24380 (4) | 0.05567 (6) | 0.04478 (17) |