| x | y | z | Uiso*/Ueq | ||
| Cl1 | 0.543417 (13) | 0.59426 (12) | 0.23410 (4) | 0.02675 (10) | |
| O1 | 0.45038 (4) | 0.5860 (4) | 0.48865 (12) | 0.0318 (3) | |
| O2 | 0.45582 (4) | 0.8025 (5) | 0.32051 (12) | 0.0388 (4) | |
| O3 | 0.67381 (4) | 0.9928 (5) | 0.46192 (13) | 0.0456 (4) | |
| O4 | 0.65022 (5) | 1.2634 (5) | 0.60477 (13) | 0.0426 (4) | |
| N1 | 0.64473 (5) | 1.0872 (5) | 0.52256 (13) | 0.0292 (4) | |
| N2 | 0.37038 (5) | 0.4475 (4) | 0.44710 (14) | 0.0263 (3) | |
| C1 | 0.51745 (5) | 0.8089 (5) | 0.43578 (14) | 0.0201 (3) | |
| C2 | 0.55126 (5) | 0.7634 (5) | 0.36266 (14) | 0.0193 (3) | |
| C3 | 0.59320 (5) | 0.8484 (5) | 0.39161 (14) | 0.0215 (3) | |
| H3 | 0.6163 | 0.8124 | 0.3427 | 0.026* | |
| C4 | 0.60026 (5) | 0.9870 (5) | 0.49371 (15) | 0.0219 (3) | |
| C5 | 0.56809 (6) | 1.0347 (5) | 0.56935 (14) | 0.0238 (4) | |
| H5 | 0.5741 | 1.1294 | 0.6390 | 0.029* | |
| C6 | 0.52678 (6) | 0.9388 (5) | 0.53943 (14) | 0.0230 (4) | |
| H6 | 0.5042 | 0.9618 | 0.5906 | 0.028* | |
| C7 | 0.47115 (6) | 0.7299 (5) | 0.40757 (15) | 0.0237 (4) | |
| C8 | 0.36085 (7) | 0.3048 (5) | 0.35296 (17) | 0.0303 (4) | |
| H8 | 0.3834 | 0.2672 | 0.3024 | 0.036* | |
| C9 | 0.31878 (7) | 0.2050 (5) | 0.32333 (16) | 0.0312 (4) | |
| H9 | 0.3132 | 0.1036 | 0.2543 | 0.037* | |
| C10 | 0.28633 (6) | 0.2568 (5) | 0.39549 (16) | 0.0276 (4) | |
| H10 | 0.2579 | 0.1874 | 0.3775 | 0.033* | |
| C11 | 0.29493 (5) | 0.4134 (5) | 0.49705 (15) | 0.0223 (4) | |
| C12 | 0.26293 (6) | 0.4842 (5) | 0.57556 (16) | 0.0280 (4) | |
| H12 | 0.2338 | 0.4248 | 0.5610 | 0.034* | |
| C13 | 0.27357 (7) | 0.6361 (5) | 0.67138 (17) | 0.0322 (4) | |
| H13 | 0.2518 | 0.6830 | 0.7232 | 0.039* | |
| C14 | 0.31654 (7) | 0.7255 (5) | 0.69516 (18) | 0.0325 (4) | |
| H14 | 0.3235 | 0.8291 | 0.7631 | 0.039* | |
| C15 | 0.34829 (6) | 0.6641 (5) | 0.62122 (16) | 0.0280 (4) | |
| H15 | 0.3771 | 0.7274 | 0.6375 | 0.034* | |
| C16 | 0.33828 (5) | 0.5067 (5) | 0.52058 (14) | 0.0216 (4) | |
| H1 | 0.4212 (11) | 0.530 (9) | 0.475 (3) | 0.092 (11)* |