| x | y | z | Uiso*/Ueq | Occ. (<1) | |
| C11 | 0.6600 (2) | 0.6614 (2) | 0.1111 (2) | 0.0248 (4) | |
| H11 | 0.646426 | 0.711007 | 0.044607 | 0.030* | |
| N12 | 0.7941 (2) | 0.62397 (18) | 0.1886 (2) | 0.0252 (4) | |
| C12 | 0.9412 (3) | 0.6546 (3) | 0.1804 (3) | 0.0357 (5) | |
| H12A | 0.946281 | 0.605948 | 0.096999 | 0.053* | |
| H12B | 1.022688 | 0.634282 | 0.258022 | 0.053* | |
| H12C | 0.953186 | 0.744278 | 0.180683 | 0.053* | |
| C13 | 0.7715 (2) | 0.5545 (2) | 0.2710 (2) | 0.0263 (4) | |
| H13 | 0.847038 | 0.517102 | 0.333981 | 0.032* | |
| N13A | 0.6223 (2) | 0.54728 (18) | 0.2485 (2) | 0.0233 (4) | 0.855 (17) |
| C13A | 0.6223 (2) | 0.54728 (18) | 0.2485 (2) | 0.0233 (4) | 0.145 (17) |
| C14 | 0.5420 (3) | 0.4899 (2) | 0.3113 (3) | 0.0303 (5) | |
| H14 | 0.592227 | 0.444246 | 0.379171 | 0.036* | |
| C15 | 0.3917 (3) | 0.5003 (2) | 0.2739 (3) | 0.0334 (5) | |
| H15 | 0.335840 | 0.463471 | 0.317513 | 0.040* | |
| C16 | 0.3147 (3) | 0.5662 (2) | 0.1692 (3) | 0.0324 (5) | |
| H16 | 0.208174 | 0.571172 | 0.143478 | 0.039* | |
| C17 | 0.3906 (2) | 0.6215 (2) | 0.1063 (3) | 0.0273 (4) | |
| H17 | 0.338477 | 0.664132 | 0.036158 | 0.033* | |
| C17A | 0.5491 (2) | 0.61438 (19) | 0.1470 (2) | 0.0222 (4) | 0.855 (17) |
| N17A | 0.5491 (2) | 0.61438 (19) | 0.1470 (2) | 0.0222 (4) | 0.145 (17) |
| C21 | 0.2953 (3) | 0.9033 (2) | 0.3100 (3) | 0.0312 (5) | |
| H21 | 0.197680 | 0.902835 | 0.316380 | 0.037* | |
| N22 | 0.3346 (2) | 0.9439 (2) | 0.2132 (2) | 0.0312 (4) | |
| C22 | 0.2337 (4) | 0.9986 (3) | 0.1032 (3) | 0.0476 (8) | |
| H22A | 0.201246 | 1.076857 | 0.140803 | 0.071* | |
| H22B | 0.144421 | 0.939600 | 0.049935 | 0.071* | |
| H22C | 0.288028 | 1.015842 | 0.045426 | 0.071* | |
| C23 | 0.4809 (3) | 0.9309 (2) | 0.2357 (2) | 0.0286 (4) | |
| H23 | 0.535049 | 0.952375 | 0.182601 | 0.034* | |
| N23A | 0.5377 (2) | 0.88212 (18) | 0.34650 (19) | 0.0228 (4) | 0.855 (17) |
| C23A | 0.5377 (2) | 0.88212 (18) | 0.34650 (19) | 0.0228 (4) | 0.145 (17) |
| C24 | 0.6857 (3) | 0.8517 (2) | 0.4121 (3) | 0.0324 (5) | |
| H24 | 0.763660 | 0.864674 | 0.378530 | 0.039* | |
| C25 | 0.7145 (4) | 0.8036 (3) | 0.5241 (3) | 0.0417 (7) | |
| H25 | 0.813962 | 0.781557 | 0.569003 | 0.050* | |
| C26 | 0.6008 (4) | 0.7853 (3) | 0.5760 (3) | 0.0435 (7) | |
| H26 | 0.625542 | 0.752176 | 0.655778 | 0.052* | |
| C27 | 0.4577 (4) | 0.8137 (2) | 0.5151 (3) | 0.0377 (6) | |
| H27 | 0.381785 | 0.800864 | 0.550997 | 0.045* | |
| C27A | 0.4226 (3) | 0.8635 (2) | 0.3958 (2) | 0.0254 (4) | 0.855 (17) |
| N27A | 0.4226 (3) | 0.8635 (2) | 0.3958 (2) | 0.0254 (4) | 0.145 (17) |
| Zn1 | 0.83992 (3) | 0.19500 (3) | 0.25185 (3) | 0.02399 (7) | |
| Cl1 | 0.58526 (6) | 0.19206 (6) | 0.13225 (6) | 0.02775 (11) | |
| Cl2 | 0.9808 (5) | 0.2984 (5) | 0.1553 (5) | 0.02266 (7) | 0.3034 (15) |
| I2 | 1.00082 (4) | 0.30678 (4) | 0.14728 (5) | 0.02266 (7) | 0.6966 (15) |
| Cl3 | 0.90002 (15) | −0.00570 (10) | 0.25354 (14) | 0.03234 (17) | 0.9489 (12) |
| I3 | 0.8998 (9) | −0.0326 (4) | 0.2395 (9) | 0.03234 (17) | 0.0511 (12) |
| Cl4 | 0.88891 (13) | 0.30928 (11) | 0.46268 (11) | 0.03401 (18) | 0.9343 (12) |
| I4 | 0.8998 (6) | 0.3042 (5) | 0.4976 (3) | 0.03401 (18) | 0.0657 (12) |