| x | y | z | Uiso*/Ueq | Occ. (<1) | |
| C11 | 0.6607 (3) | 0.6542 (3) | 0.1045 (3) | 0.0263 (6) | |
| H11 | 0.649443 | 0.704261 | 0.037015 | 0.032* | |
| N12 | 0.7924 (3) | 0.6108 (2) | 0.1810 (2) | 0.0254 (5) | |
| C12 | 0.9396 (3) | 0.6325 (3) | 0.1681 (3) | 0.0326 (7) | |
| H12A | 1.010714 | 0.681187 | 0.252843 | 0.049* | |
| H12B | 0.926939 | 0.679406 | 0.094506 | 0.049* | |
| H12C | 0.979688 | 0.551513 | 0.148316 | 0.049* | |
| C13 | 0.7667 (3) | 0.5435 (3) | 0.2662 (3) | 0.0279 (6) | |
| H13 | 0.840247 | 0.503253 | 0.329448 | 0.034* | |
| N13A | 0.6172 (3) | 0.5435 (2) | 0.2456 (3) | 0.0273 (7) | 0.72 (3) |
| C13A | 0.6172 (3) | 0.5435 (2) | 0.2456 (3) | 0.0273 (7) | 0.28 (3) |
| C14 | 0.5312 (4) | 0.4912 (3) | 0.3101 (3) | 0.0371 (7) | |
| H14 | 0.577624 | 0.444977 | 0.380184 | 0.045* | |
| C15 | 0.3812 (4) | 0.5080 (3) | 0.2705 (4) | 0.0409 (8) | |
| H15 | 0.321888 | 0.473974 | 0.314089 | 0.049* | |
| C16 | 0.3102 (4) | 0.5760 (3) | 0.1644 (4) | 0.0367 (7) | |
| H16 | 0.204106 | 0.585364 | 0.137727 | 0.044* | |
| C17 | 0.3904 (3) | 0.6272 (3) | 0.1010 (3) | 0.0303 (6) | |
| H17 | 0.342153 | 0.672136 | 0.030121 | 0.036* | |
| C17A | 0.5482 (3) | 0.6124 (3) | 0.1428 (3) | 0.0263 (7) | 0.72 (3) |
| N17A | 0.5482 (3) | 0.6124 (3) | 0.1428 (3) | 0.0263 (7) | 0.28 (3) |
| C21 | 0.2961 (3) | 0.8984 (3) | 0.3210 (3) | 0.0300 (6) | |
| H21 | 0.200250 | 0.899221 | 0.331504 | 0.036* | |
| N22 | 0.3296 (3) | 0.9360 (2) | 0.2187 (2) | 0.0307 (5) | |
| C22 | 0.2224 (4) | 0.9883 (3) | 0.1069 (3) | 0.0408 (8) | |
| H22A | 0.276822 | 1.018014 | 0.053509 | 0.061* | |
| H22B | 0.175995 | 1.058734 | 0.143448 | 0.061* | |
| H22C | 0.142796 | 0.922893 | 0.049311 | 0.061* | |
| C23 | 0.4755 (4) | 0.9209 (3) | 0.2355 (3) | 0.0302 (6) | |
| H23 | 0.525500 | 0.939492 | 0.177260 | 0.036* | |
| N23A | 0.5383 (3) | 0.8745 (2) | 0.3502 (2) | 0.0271 (6) | 0.81 (3) |
| C23A | 0.5383 (3) | 0.8745 (2) | 0.3502 (2) | 0.0271 (6) | 0.19 (3) |
| C24 | 0.6866 (3) | 0.8419 (3) | 0.4123 (3) | 0.0323 (7) | |
| H24 | 0.761877 | 0.851903 | 0.374101 | 0.039* | |
| C25 | 0.7201 (4) | 0.7958 (3) | 0.5286 (3) | 0.0365 (7) | |
| H25 | 0.819879 | 0.771912 | 0.571491 | 0.044* | |
| C26 | 0.6093 (4) | 0.7825 (3) | 0.5874 (3) | 0.0372 (7) | |
| H26 | 0.636663 | 0.751661 | 0.670001 | 0.045* | |
| C27 | 0.4657 (4) | 0.8128 (3) | 0.5282 (3) | 0.0323 (7) | |
| H27 | 0.392058 | 0.803067 | 0.568133 | 0.039* | |
| C27A | 0.4262 (3) | 0.8595 (3) | 0.4050 (3) | 0.0269 (7) | 0.81 (3) |
| N27A | 0.4262 (3) | 0.8595 (3) | 0.4050 (3) | 0.0269 (7) | 0.19 (3) |
| Cd1 | 0.84479 (2) | 0.18596 (2) | 0.25036 (2) | 0.02670 (9) | |
| Cl1 | 0.56777 (8) | 0.18525 (7) | 0.12937 (7) | 0.03186 (16) | |
| Cl2 | 0.9928 (4) | 0.2964 (3) | 0.1472 (4) | 0.0282 (3) | 0.9008 (15) |
| I2 | 1.0135 (10) | 0.3068 (9) | 0.1370 (10) | 0.0282 (3) | 0.0992 (15) |
| Cl3 | 0.90087 (9) | −0.03537 (7) | 0.23842 (8) | 0.03669 (18) | |
| Cl4 | 0.89426 (8) | 0.30982 (7) | 0.47693 (7) | 0.03601 (18) |