| x | y | z | Uiso*/Ueq | ||
| Hg1 | 0.60393 (5) | 0.2500 | 0.46538 (6) | 0.02730 (16) | |
| Cl3 | 0.4637 (3) | 0.2500 | 0.1888 (3) | 0.0232 (5) | |
| Cl1 | 0.6690 (2) | 0.17293 (6) | 0.5175 (2) | 0.0198 (3) | |
| C1 | 0.1288 (8) | 0.1395 (2) | 0.5286 (9) | 0.0167 (13) | |
| C6 | 0.2495 (9) | 0.1443 (3) | 0.4129 (9) | 0.0210 (15) | |
| H3 | 0.2794 | 0.1731 | 0.3760 | 0.025* | |
| O1 | 0.4612 (9) | 0.0300 (2) | 0.2467 (9) | 0.0504 (19) | |
| O2 | 0.3238 (8) | −0.00979 (19) | 0.4124 (8) | 0.0394 (15) | |
| N1 | 0.0546 (7) | 0.1794 (2) | 0.5922 (8) | 0.0194 (12) | |
| H6 | 0.0891 | 0.2034 | 0.5347 | 0.029* | |
| H5 | 0.0832 | 0.1828 | 0.6973 | 0.029* | |
| H4 | −0.0551 | 0.1772 | 0.5845 | 0.029* | |
| C2 | 0.0779 (7) | 0.0982 (2) | 0.5872 (8) | 0.0151 (13) | |
| N2 | 0.3592 (7) | 0.0258 (2) | 0.3538 (8) | 0.0252 (14) | |
| C4 | 0.2790 (8) | 0.0663 (3) | 0.4125 (8) | 0.0189 (14) | |
| C3 | 0.1558 (8) | 0.0608 (2) | 0.5265 (8) | 0.0171 (13) | |
| H1 | 0.1257 | 0.0319 | 0.5619 | 0.021* | |
| C5 | 0.3261 (8) | 0.1068 (2) | 0.3516 (8) | 0.0199 (14) | |
| H2 | 0.4075 | 0.1091 | 0.2711 | 0.024* | |
| C7 | −0.0544 (9) | 0.0924 (2) | 0.7085 (9) | 0.0223 (16) | |
| H9 | −0.0626 | 0.0610 | 0.7383 | 0.033* | |
| H8 | −0.1575 | 0.1023 | 0.6621 | 0.033* | |
| H7 | −0.0299 | 0.1102 | 0.8045 | 0.033* | |
| Cl2 | 0.3444 (3) | 0.2500 | 0.6670 (3) | 0.0199 (5) |