| x | y | z | Uiso*/Ueq | ||
| Cl1 | 0.68899 (5) | −0.41758 (5) | 1.09613 (2) | 0.04437 (12) | |
| O1 | 0.55730 (12) | 0.11536 (12) | 0.67899 (7) | 0.0343 (2) | |
| O2 | 0.27487 (13) | 0.08937 (13) | 0.70351 (7) | 0.0361 (2) | |
| O3 | 0.04742 (14) | 0.09528 (15) | 0.90266 (8) | 0.0491 (3) | |
| O4 | 0.12351 (16) | −0.15067 (16) | 0.83652 (9) | 0.0518 (3) | |
| N1 | 0.16299 (14) | −0.04644 (15) | 0.87379 (8) | 0.0336 (2) | |
| N2 | 0.42785 (14) | 0.30577 (13) | 0.52175 (7) | 0.0270 (2) | |
| H2 | 0.483 (3) | 0.226 (3) | 0.5866 (16) | 0.075 (6)* | |
| C1 | 0.49025 (15) | −0.04440 (14) | 0.82541 (8) | 0.0237 (2) | |
| C2 | 0.36650 (16) | −0.10303 (15) | 0.89062 (8) | 0.0255 (2) | |
| C3 | 0.42201 (17) | −0.21590 (16) | 0.97438 (9) | 0.0291 (2) | |
| H3 | 0.334084 | −0.253809 | 1.017135 | 0.035* | |
| C4 | 0.61139 (17) | −0.27175 (16) | 0.99359 (9) | 0.0289 (2) | |
| C5 | 0.73961 (17) | −0.21407 (16) | 0.93296 (9) | 0.0294 (2) | |
| H5 | 0.868057 | −0.251966 | 0.948261 | 0.035* | |
| C6 | 0.67764 (16) | −0.10049 (15) | 0.84981 (9) | 0.0271 (2) | |
| H6 | 0.764664 | −0.059768 | 0.808401 | 0.033* | |
| C7 | 0.43193 (16) | 0.06384 (15) | 0.72882 (8) | 0.0261 (2) | |
| C8 | 0.50883 (17) | 0.25320 (16) | 0.43209 (9) | 0.0304 (2) | |
| H8 | 0.615416 | 0.141673 | 0.426068 | 0.036* | |
| C9 | 0.44242 (18) | 0.35661 (17) | 0.34601 (9) | 0.0314 (3) | |
| H9 | 0.504996 | 0.315398 | 0.282367 | 0.038* | |
| C10 | 0.28780 (17) | 0.51732 (16) | 0.35173 (9) | 0.0291 (2) | |
| C11 | 0.19978 (16) | 0.57586 (15) | 0.44844 (9) | 0.0264 (2) | |
| C12 | 0.04213 (18) | 0.74036 (17) | 0.46435 (11) | 0.0350 (3) | |
| H12 | −0.011398 | 0.817344 | 0.408744 | 0.042* | |
| C13 | −0.03350 (19) | 0.78908 (18) | 0.55913 (12) | 0.0400 (3) | |
| H13 | −0.138711 | 0.900418 | 0.568996 | 0.048* | |
| C14 | 0.0424 (2) | 0.67651 (19) | 0.64235 (10) | 0.0393 (3) | |
| H14 | −0.012424 | 0.712464 | 0.707852 | 0.047* | |
| C15 | 0.19339 (18) | 0.51667 (17) | 0.63033 (9) | 0.0327 (3) | |
| H15 | 0.243434 | 0.440717 | 0.686908 | 0.039* | |
| C16 | 0.27446 (16) | 0.46528 (15) | 0.53306 (8) | 0.0253 (2) | |
| C17 | 0.2148 (2) | 0.6286 (2) | 0.25939 (10) | 0.0405 (3) | |
| H17A | 0.075011 | 0.665044 | 0.263552 | 0.061* | |
| H17B | 0.278616 | 0.560052 | 0.200744 | 0.061* | |
| H17C | 0.243044 | 0.733558 | 0.253298 | 0.061* |