| x | y | z | Uiso*/Ueq | ||
| Br1 | 1.08310 (11) | 0.22527 (11) | 1.13545 (4) | 0.0685 (2) | |
| O1 | 0.2012 (5) | −0.3701 (5) | 0.99811 (12) | 0.0474 (7) | |
| O2 | −0.3678 (6) | −0.2844 (6) | 0.91908 (13) | 0.0509 (8) | |
| H2 | −0.2458 | −0.2481 | 0.9327 | 0.076* | |
| N1 | 0.1759 (5) | 0.0647 (6) | 0.96274 (13) | 0.0379 (7) | |
| N2 | −0.0057 (5) | −0.0129 (6) | 0.93167 (12) | 0.0377 (7) | |
| C18 | 0.7851 (7) | 0.2520 (7) | 1.04481 (17) | 0.0407 (9) | |
| H18 | 0.8775 | 0.3902 | 1.0342 | 0.049* | |
| C1 | 0.8295 (7) | 0.1191 (9) | 1.09188 (16) | 0.0433 (9) | |
| C2 | 0.6996 (7) | −0.0854 (9) | 1.10869 (16) | 0.0480 (10) | |
| H2A | 0.7329 | −0.1711 | 1.1410 | 0.058* | |
| C3 | 0.5173 (7) | −0.1632 (8) | 1.07685 (17) | 0.0432 (10) | |
| H3 | 0.4282 | −0.3052 | 1.0875 | 0.052* | |
| C4 | 0.4659 (6) | −0.0328 (7) | 1.02954 (15) | 0.0340 (8) | |
| C5 | 0.6012 (6) | 0.1770 (7) | 1.01362 (16) | 0.0369 (8) | |
| H5 | 0.5673 | 0.2669 | 0.9818 | 0.044* | |
| C6 | 0.2705 (6) | −0.1305 (8) | 0.99609 (15) | 0.0350 (8) | |
| C7 | −0.0776 (6) | 0.1545 (8) | 0.89501 (16) | 0.0357 (8) | |
| H7 | −0.0023 | 0.3190 | 0.8893 | 0.043* | |
| C8 | −0.2727 (6) | 0.0903 (7) | 0.86278 (15) | 0.0361 (8) | |
| C9 | −0.4138 (6) | −0.1175 (8) | 0.87700 (16) | 0.0399 (9) | |
| C10 | −0.6139 (7) | −0.1627 (9) | 0.8477 (2) | 0.0513 (11) | |
| H10 | −0.7084 | −0.2975 | 0.8587 | 0.062* | |
| C11 | −0.6716 (6) | −0.0146 (9) | 0.80394 (19) | 0.0527 (11) | |
| H11 | −0.8065 | −0.0462 | 0.7857 | 0.063* | |
| C12 | −0.5319 (7) | 0.1866 (8) | 0.78536 (19) | 0.0459 (10) | |
| C13 | −0.5851 (8) | 0.3322 (10) | 0.7382 (2) | 0.0558 (12) | |
| H13 | −0.7177 | 0.2963 | 0.7191 | 0.067* | |
| C14 | −0.4491 (8) | 0.5229 (10) | 0.71980 (18) | 0.0596 (12) | |
| H14 | −0.4861 | 0.6156 | 0.6883 | 0.071* | |
| C15 | −0.2513 (8) | 0.5774 (10) | 0.74925 (17) | 0.0568 (11) | |
| H15 | −0.1576 | 0.7101 | 0.7372 | 0.068* | |
| C16 | −0.1927 (6) | 0.4422 (8) | 0.79472 (15) | 0.0441 (9) | |
| H16 | −0.0587 | 0.4806 | 0.8129 | 0.053* | |
| C17 | −0.3314 (6) | 0.2444 (7) | 0.81494 (17) | 0.0377 (9) | |
| H1 | 0.209 (11) | 0.245 (4) | 0.969 (3) | 0.080* |