| x | y | z | Uiso*/Ueq | ||
| Hg1 | 0.37072 (5) | 0.63869 (6) | 0.25091 (3) | 0.04023 (14) | |
| Br1 | 0.51422 (17) | 0.90658 (15) | 0.20946 (8) | 0.0588 (5) | |
| Br2 | 0.09847 (15) | 0.50076 (19) | 0.29179 (8) | 0.0632 (5) | |
| O1 | 0.9444 (9) | 0.9090 (11) | 0.3853 (4) | 0.049 (3) | |
| O2 | 0.8619 (10) | 1.2308 (10) | 0.4242 (4) | 0.049 (3) | |
| O3 | 0.5366 (11) | 1.2813 (12) | 0.4428 (4) | 0.056 (3) | |
| O4 | 0.1026 (9) | 0.0570 (9) | 0.1171 (4) | 0.038 (2) | |
| O5 | −0.2179 (10) | 0.1352 (9) | 0.0797 (4) | 0.046 (3) | |
| O6 | −0.2707 (9) | 0.4636 (10) | 0.0597 (4) | 0.044 (3) | |
| N1 | 0.5962 (12) | 0.5309 (11) | 0.3140 (4) | 0.042 (3) | |
| N2 | 0.4779 (10) | 0.4141 (10) | 0.1887 (4) | 0.031 (3) | |
| C1 | 0.6352 (14) | 0.3621 (17) | 0.2877 (6) | 0.052 (4) | |
| C2 | 0.6924 (14) | 0.6232 (15) | 0.3559 (6) | 0.045 (4) | |
| C3 | 0.6465 (14) | 0.7939 (15) | 0.3827 (5) | 0.043 (4) | |
| C4 | 0.7755 (15) | 0.9297 (16) | 0.3960 (5) | 0.044 (4) | |
| C5 | 0.7351 (14) | 1.0908 (16) | 0.4156 (6) | 0.046 (4) | |
| C6 | 0.5619 (15) | 1.1177 (15) | 0.4235 (6) | 0.042 (4) | |
| C7 | 0.4355 (14) | 0.9766 (16) | 0.4137 (6) | 0.049 (4) | |
| C8 | 0.4796 (14) | 0.8155 (16) | 0.3942 (5) | 0.045 (4) | |
| C9 | 0.9982 (15) | 0.9674 (17) | 0.3270 (6) | 0.054 (5) | |
| C10 | 0.9221 (18) | 1.2691 (18) | 0.4866 (7) | 0.067 (5) | |
| C11 | 0.3609 (16) | 1.3144 (18) | 0.4472 (7) | 0.063 (5) | |
| C12 | 0.6384 (12) | 0.3677 (13) | 0.2157 (5) | 0.037 (3) | |
| C13 | 0.3914 (13) | 0.3135 (13) | 0.1451 (5) | 0.038 (4) | |
| C14 | 0.2226 (13) | 0.3556 (13) | 0.1190 (5) | 0.034 (3) | |
| C15 | 0.0832 (13) | 0.2238 (12) | 0.1074 (5) | 0.034 (3) | |
| C16 | −0.0803 (13) | 0.2636 (13) | 0.0872 (5) | 0.037 (3) | |
| C17 | −0.1055 (14) | 0.4365 (14) | 0.0773 (5) | 0.039 (4) | |
| C18 | 0.0351 (14) | 0.5662 (14) | 0.0867 (5) | 0.040 (4) | |
| C19 | 0.1952 (15) | 0.5265 (13) | 0.1071 (5) | 0.041 (4) | |
| C20 | 0.0482 (16) | 0.0059 (16) | 0.1769 (6) | 0.050 (4) | |
| C21 | −0.2585 (15) | 0.0723 (17) | 0.0148 (7) | 0.057 (5) | |
| C22 | −0.3020 (16) | 0.6398 (15) | 0.0520 (7) | 0.055 (5) | |
| H1a | 0.546622 | 0.273063 | 0.297768 | 0.0627* | |
| H1b | 0.746606 | 0.340413 | 0.304904 | 0.0627* | |
| H2 | 0.798064 | 0.583586 | 0.371247 | 0.0537* | |
| H7 | 0.316804 | 0.990139 | 0.420474 | 0.0587* | |
| H8 | 0.391237 | 0.717756 | 0.38861 | 0.0538* | |
| H9a | 1.120159 | 0.961369 | 0.324628 | 0.0804* | |
| H9b | 0.935506 | 0.895556 | 0.292816 | 0.0804* | |
| H9c | 0.97558 | 1.085057 | 0.32375 | 0.0804* | |
| H10a | 1.022703 | 1.353925 | 0.488537 | 0.1007* | |
| H10b | 0.833294 | 1.314124 | 0.509965 | 0.1007* | |
| H10c | 0.952002 | 1.16573 | 0.504597 | 0.1007* | |
| H11a | 0.357791 | 1.43634 | 0.455575 | 0.095* | |
| H11b | 0.296018 | 1.275971 | 0.408037 | 0.095* | |
| H11c | 0.310931 | 1.252928 | 0.481018 | 0.095* | |
| H12a | 0.732679 | 0.450538 | 0.205595 | 0.0442* | |
| H12b | 0.657586 | 0.256372 | 0.197498 | 0.0442* | |
| H13 | 0.436087 | 0.210774 | 0.129318 | 0.0457* | |
| H18 | 0.019991 | 0.683646 | 0.078828 | 0.048* | |
| H19 | 0.29061 | 0.617314 | 0.113552 | 0.0489* | |
| H20a | 0.090503 | −0.101462 | 0.18577 | 0.0748* | |
| H20b | 0.093651 | 0.093536 | 0.209341 | 0.0748* | |
| H20c | −0.076121 | −0.00902 | 0.176057 | 0.0748* | |
| H21a | −0.340801 | −0.030218 | 0.013085 | 0.0848* | |
| H21b | −0.307063 | 0.159617 | −0.007986 | 0.0848* | |
| H21c | −0.154633 | 0.04556 | −0.003968 | 0.0848* | |
| H22a | −0.419337 | 0.64121 | 0.035716 | 0.0829* | |
| H22b | −0.283965 | 0.704837 | 0.092307 | 0.0829* | |
| H22c | −0.223713 | 0.690913 | 0.023017 | 0.0829* |