| x | y | z | Uiso*/Ueq | ||
| Cl1 | 0.05508 (5) | 0.10427 (3) | 0.75969 (9) | 0.03053 (15) | |
| Cl2 | 0.09644 (5) | 0.19372 (3) | 0.43542 (10) | 0.03061 (15) | |
| Cl3 | 0.06333 (6) | 0.06178 (3) | 0.32245 (10) | 0.03145 (15) | |
| O1 | 0.71504 (12) | 0.11003 (6) | 0.4437 (2) | 0.0159 (3) | |
| H1 | 0.6880 | 0.0909 | 0.5406 | 0.024* | |
| O2 | 0.76612 (13) | 0.16921 (6) | 0.1108 (2) | 0.0167 (3) | |
| N1 | 0.54474 (15) | 0.06871 (7) | 0.6416 (3) | 0.0131 (3) | |
| C1 | 0.61066 (18) | 0.13631 (8) | 0.2936 (3) | 0.0126 (4) | |
| C2 | 0.63590 (18) | 0.16924 (8) | 0.1137 (3) | 0.0125 (4) | |
| C3 | 0.53268 (19) | 0.19797 (8) | −0.0409 (3) | 0.0146 (4) | |
| H3A | 0.5499 | 0.2209 | −0.1606 | 0.017* | |
| C4 | 0.40308 (19) | 0.19342 (8) | −0.0216 (3) | 0.0159 (4) | |
| H4A | 0.3325 | 0.2128 | −0.1295 | 0.019* | |
| C5 | 0.37710 (18) | 0.16110 (9) | 0.1525 (3) | 0.0153 (4) | |
| H5A | 0.2888 | 0.1583 | 0.1643 | 0.018* | |
| C6 | 0.48096 (18) | 0.13218 (8) | 0.3132 (3) | 0.0130 (4) | |
| C7 | 0.45272 (19) | 0.09798 (8) | 0.4963 (3) | 0.0147 (4) | |
| H7A | 0.3645 | 0.0971 | 0.5096 | 0.018* | |
| C8 | 0.51663 (18) | 0.03447 (8) | 0.8182 (3) | 0.0126 (4) | |
| C9 | 0.62640 (18) | 0.01408 (9) | 0.9863 (3) | 0.0153 (4) | |
| H9A | 0.7133 | 0.0235 | 0.9766 | 0.018* | |
| C10 | 0.39007 (19) | 0.01950 (9) | 0.8339 (3) | 0.0166 (4) | |
| H10A | 0.3146 | 0.0325 | 0.7202 | 0.020* | |
| C11 | 0.7985 (2) | 0.20505 (10) | −0.0612 (3) | 0.0197 (4) | |
| H11A | 0.8939 | 0.2020 | −0.0459 | 0.029* | |
| H11B | 0.7744 | 0.2490 | −0.0487 | 0.029* | |
| H11C | 0.7493 | 0.1887 | −0.2067 | 0.029* | |
| C12 | 0.0159 (2) | 0.12323 (10) | 0.4736 (4) | 0.0231 (5) | |
| H12A | −0.0821 | 0.1294 | 0.4173 | 0.028* |