| x | y | z | Uiso*/Ueq | ||
| Cl1 | 0.92264 (17) | 0.01264 (6) | 0.17209 (4) | 0.0623 (2) | |
| O4 | 0.7689 (5) | 0.14297 (17) | −0.00572 (10) | 0.0681 (6) | |
| C16 | 0.8811 (6) | 0.13347 (19) | 0.05672 (13) | 0.0463 (5) | |
| O3 | 1.0794 (5) | 0.19170 (18) | 0.08873 (11) | 0.0742 (7) | |
| C15 | 0.7353 (7) | 0.0407 (2) | 0.09016 (14) | 0.0616 (7) | |
| H15A | 0.7320 | −0.0243 | 0.0596 | 0.074* | |
| H15B | 0.5276 | 0.0584 | 0.0954 | 0.074* | |
| Cl2 | 0.8148 (2) | 0.60659 (7) | 0.34169 (5) | 0.0862 (3) | |
| O2 | 0.9854 (5) | 0.38470 (15) | 0.37047 (10) | 0.0594 (5) | |
| C14 | 0.8160 (6) | 0.4192 (2) | 0.41493 (13) | 0.0497 (6) | |
| O1 | 0.7445 (6) | 0.36870 (18) | 0.46320 (12) | 0.0798 (7) | |
| C13 | 0.6862 (8) | 0.5308 (2) | 0.40795 (16) | 0.0632 (7) | |
| H13A | 0.7342 | 0.5722 | 0.4518 | 0.076* | |
| H13B | 0.4680 | 0.5230 | 0.3993 | 0.076* | |
| N5 | 0.1724 (4) | 0.18552 (15) | 0.37450 (10) | 0.0418 (4) | |
| H5A | 0.1093 | 0.2511 | 0.3762 | 0.050* | |
| N6 | 0.1954 (5) | 0.01175 (16) | 0.42234 (10) | 0.0467 (5) | |
| C10 | 0.1065 (6) | 0.11536 (19) | 0.42261 (12) | 0.0436 (5) | |
| C9 | 0.4323 (6) | 0.0461 (2) | 0.32177 (13) | 0.0502 (6) | |
| H9A | 0.5446 | 0.0210 | 0.2870 | 0.060* | |
| C12 | 0.3572 (6) | −0.02223 (19) | 0.37232 (13) | 0.0477 (5) | |
| C8 | 0.3363 (5) | 0.15178 (19) | 0.32440 (12) | 0.0430 (5) | |
| N4 | −0.0552 (6) | 0.15065 (18) | 0.47176 (12) | 0.0610 (6) | |
| H4A | −0.1012 | 0.1075 | 0.5026 | 0.073* | |
| H4B | −0.1145 | 0.2167 | 0.4729 | 0.073* | |
| C7 | 0.4002 (7) | 0.2310 (2) | 0.27171 (13) | 0.0554 (6) | |
| H7A | 0.3149 | 0.2998 | 0.2829 | 0.083* | |
| H7B | 0.3119 | 0.2038 | 0.2266 | 0.083* | |
| H7C | 0.6146 | 0.2402 | 0.2718 | 0.083* | |
| C11 | 0.4550 (8) | −0.1383 (2) | 0.37303 (18) | 0.0689 (8) | |
| H11A | 0.3841 | −0.1721 | 0.4118 | 0.103* | |
| H11B | 0.6715 | −0.1400 | 0.3770 | 0.103* | |
| H11C | 0.3719 | −0.1768 | 0.3308 | 0.103* | |
| N2 | 0.0615 (5) | 0.69331 (16) | 0.07225 (10) | 0.0457 (5) | |
| H2A | 0.1088 | 0.7470 | 0.0486 | 0.055* | |
| N3 | −0.2359 (5) | 0.53279 (17) | 0.07940 (11) | 0.0489 (5) | |
| C6 | −0.0956 (6) | 0.5215 (2) | 0.14272 (13) | 0.0493 (6) | |
| N1 | −0.2951 (5) | 0.63311 (18) | −0.01745 (11) | 0.0566 (6) | |
| H1A | −0.4349 | 0.5876 | −0.0354 | 0.068* | |
| H1B | −0.2464 | 0.6878 | −0.0401 | 0.068* | |
| C4 | −0.1547 (5) | 0.61899 (19) | 0.04524 (12) | 0.0443 (5) | |
| C2 | 0.2013 (5) | 0.6821 (2) | 0.13654 (13) | 0.0472 (5) | |
| C3 | 0.1249 (6) | 0.5956 (2) | 0.17351 (14) | 0.0520 (6) | |
| H3B | 0.2183 | 0.5868 | 0.2181 | 0.062* | |
| C1 | 0.4302 (6) | 0.7682 (2) | 0.16441 (15) | 0.0594 (7) | |
| H1C | 0.4485 | 0.8204 | 0.1300 | 0.089* | |
| H1D | 0.6220 | 0.7355 | 0.1759 | 0.089* | |
| H1E | 0.3673 | 0.8039 | 0.2052 | 0.089* | |
| C5 | −0.1883 (8) | 0.4234 (2) | 0.17923 (16) | 0.0657 (8) | |
| H5B | −0.3422 | 0.3821 | 0.1499 | 0.099* | |
| H5C | −0.2654 | 0.4466 | 0.2216 | 0.099* | |
| H5D | −0.0162 | 0.3788 | 0.1896 | 0.099* |