| x | y | z | Uiso*/Ueq | ||
| Cl1 | 0.37849 (13) | 0.06661 (4) | 1.09548 (11) | 0.0828 (4) | |
| O1 | 0.1545 (3) | 0.20127 (8) | 0.3759 (2) | 0.0617 (6) | |
| O2 | 0.2459 (4) | 0.30219 (8) | 0.1123 (2) | 0.0631 (6) | |
| H2 | 0.2524 | 0.2888 | 0.2008 | 0.095* | |
| N1 | 0.3189 (3) | 0.27241 (9) | 0.5512 (3) | 0.0434 (6) | |
| N2 | 0.3039 (3) | 0.30449 (9) | 0.4155 (3) | 0.0420 (6) | |
| C1 | 0.2803 (4) | 0.18339 (11) | 0.6672 (3) | 0.0435 (7) | |
| C2 | 0.2877 (4) | 0.20451 (11) | 0.8154 (3) | 0.0478 (7) | |
| H2A | 0.2731 | 0.2432 | 0.8265 | 0.057* | |
| C3 | 0.3166 (4) | 0.16914 (12) | 0.9483 (4) | 0.0524 (8) | |
| H3 | 0.3197 | 0.1834 | 1.0483 | 0.063* | |
| C4 | 0.3408 (4) | 0.11202 (12) | 0.9296 (4) | 0.0503 (8) | |
| C5 | 0.3352 (4) | 0.08999 (12) | 0.7838 (4) | 0.0563 (8) | |
| H5 | 0.3533 | 0.0514 | 0.7742 | 0.068* | |
| C6 | 0.3026 (4) | 0.12538 (12) | 0.6515 (3) | 0.0502 (7) | |
| H6 | 0.2952 | 0.1106 | 0.5506 | 0.060* | |
| C7 | 0.2461 (4) | 0.21899 (11) | 0.5182 (3) | 0.0438 (7) | |
| C8 | 0.3356 (4) | 0.35814 (11) | 0.4314 (3) | 0.0382 (6) | |
| C9 | 0.3192 (4) | 0.38770 (10) | 0.2801 (3) | 0.0374 (6) | |
| C10 | 0.2770 (4) | 0.35866 (11) | 0.1294 (3) | 0.0460 (7) | |
| C11 | 0.2624 (5) | 0.38790 (14) | −0.0107 (4) | 0.0678 (9) | |
| H11 | 0.2341 | 0.3684 | −0.1099 | 0.081* | |
| C12 | 0.2887 (5) | 0.44553 (14) | −0.0070 (4) | 0.0739 (10) | |
| H12 | 0.2794 | 0.4647 | −0.1027 | 0.089* | |
| C13 | 0.3289 (5) | 0.47455 (13) | 0.1384 (4) | 0.0662 (9) | |
| H13 | 0.3462 | 0.5136 | 0.1416 | 0.079* | |
| C14 | 0.3432 (4) | 0.44635 (11) | 0.2775 (4) | 0.0520 (8) | |
| H14 | 0.3702 | 0.4667 | 0.3750 | 0.062* | |
| C15 | 0.3841 (4) | 0.38928 (11) | 0.5915 (3) | 0.0533 (8) | |
| H15A | 0.3203 | 0.3708 | 0.6553 | 0.080* | |
| H15B | 0.3357 | 0.4274 | 0.5679 | 0.080* | |
| H15C | 0.5275 | 0.3896 | 0.6543 | 0.080* | |
| H1 | 0.418 (3) | 0.2788 (12) | 0.651 (2) | 0.080* |