| x | y | z | Uiso*/Ueq | ||
| Cl1 | 0.35497 (2) | 0.25440 (3) | 0.21927 (2) | 0.03174 (9) | |
| O1 | 0.58343 (5) | 0.52232 (13) | 0.37347 (3) | 0.0379 (2) | |
| O2 | 0.51224 (5) | 0.73265 (12) | 0.40930 (3) | 0.03410 (19) | |
| O3 | 0.50836 (5) | 1.00336 (12) | 0.32498 (4) | 0.0393 (2) | |
| O4 | 0.38124 (6) | 1.04110 (12) | 0.33823 (3) | 0.03630 (19) | |
| N1 | 0.43689 (6) | 0.95186 (12) | 0.32389 (3) | 0.02602 (17) | |
| N2 | 0.70950 (5) | 0.49554 (12) | 0.44591 (3) | 0.02496 (17) | |
| C1 | 0.45930 (6) | 0.62497 (13) | 0.32235 (4) | 0.02159 (18) | |
| C2 | 0.41499 (6) | 0.77444 (13) | 0.30138 (4) | 0.02245 (18) | |
| C3 | 0.35187 (7) | 0.76754 (14) | 0.25743 (4) | 0.0276 (2) | |
| H3 | 0.322449 | 0.872401 | 0.244702 | 0.033* | |
| C4 | 0.33229 (6) | 0.60562 (15) | 0.23234 (4) | 0.0279 (2) | |
| H4 | 0.289265 | 0.597431 | 0.202146 | 0.033* | |
| C5 | 0.37668 (6) | 0.45573 (13) | 0.25212 (4) | 0.02356 (18) | |
| C6 | 0.43909 (6) | 0.46287 (13) | 0.29667 (4) | 0.02320 (18) | |
| H6 | 0.467928 | 0.357532 | 0.309587 | 0.028* | |
| C7 | 0.52359 (6) | 0.63089 (13) | 0.37316 (4) | 0.02337 (18) | |
| C8 | 0.77132 (6) | 0.42632 (14) | 0.42468 (4) | 0.0276 (2) | |
| H8 | 0.763497 | 0.406693 | 0.387111 | 0.033* | |
| C9 | 0.84757 (6) | 0.38107 (14) | 0.45538 (4) | 0.0267 (2) | |
| H9 | 0.890820 | 0.332639 | 0.438694 | 0.032* | |
| C10 | 0.86007 (6) | 0.40684 (13) | 0.51013 (4) | 0.02478 (19) | |
| C11 | 0.79365 (6) | 0.48165 (13) | 0.53362 (4) | 0.02323 (18) | |
| C12 | 0.79902 (7) | 0.51180 (16) | 0.58948 (4) | 0.0313 (2) | |
| H12 | 0.849207 | 0.485426 | 0.613072 | 0.038* | |
| C13 | 0.73200 (8) | 0.57880 (18) | 0.60938 (5) | 0.0362 (2) | |
| H13 | 0.735942 | 0.596465 | 0.646879 | 0.043* | |
| C14 | 0.65709 (7) | 0.62213 (17) | 0.57515 (5) | 0.0335 (2) | |
| H14 | 0.611455 | 0.669217 | 0.589773 | 0.040* | |
| C15 | 0.64983 (6) | 0.59662 (15) | 0.52088 (4) | 0.0283 (2) | |
| H15 | 0.599673 | 0.626737 | 0.497774 | 0.034* | |
| C16 | 0.71795 (6) | 0.52500 (13) | 0.49994 (4) | 0.02273 (18) | |
| C17 | 0.94142 (7) | 0.35605 (17) | 0.54355 (5) | 0.0340 (2) | |
| H17A | 0.967677 | 0.462034 | 0.561585 | 0.051* | |
| H17B | 0.978265 | 0.304870 | 0.520528 | 0.051* | |
| H17C | 0.931537 | 0.268016 | 0.570401 | 0.051* | |
| H2 | 0.6559 (13) | 0.524 (3) | 0.4196 (9) | 0.074 (6)* |