| x | y | z | Uiso*/Ueq | ||
| C1 | 0.20143 (9) | −0.0804 (3) | 0.65509 (10) | 0.0418 (5) | |
| C2 | 0.19836 (10) | 0.0558 (4) | 0.70922 (10) | 0.0486 (5) | |
| H2 | 0.2161 | 0.1952 | 0.7087 | 0.058* | |
| C3 | 0.16863 (13) | −0.0179 (4) | 0.76404 (12) | 0.0648 (7) | |
| H3 | 0.1668 | 0.0720 | 0.8008 | 0.078* | |
| C4 | 0.14182 (12) | −0.2218 (5) | 0.76472 (13) | 0.0687 (7) | |
| H4 | 0.1218 | −0.2697 | 0.8018 | 0.082* | |
| C5 | 0.14450 (12) | −0.3554 (4) | 0.71097 (15) | 0.0696 (7) | |
| H5 | 0.1257 | −0.4929 | 0.7116 | 0.084* | |
| C6 | 0.17497 (11) | −0.2883 (3) | 0.65551 (12) | 0.0569 (6) | |
| H6 | 0.1776 | −0.3808 | 0.6194 | 0.068* | |
| C7 | 0.13356 (10) | 0.1419 (3) | 0.52483 (10) | 0.0483 (5) | |
| C8 | 0.08621 (9) | 0.1089 (3) | 0.46936 (10) | 0.0486 (5) | |
| C9 | 0.08589 (10) | −0.0686 (4) | 0.42751 (10) | 0.0519 (5) | |
| H9 | 0.1175 | −0.1737 | 0.4316 | 0.062* | |
| C10 | 0.03867 (11) | −0.0901 (4) | 0.37955 (10) | 0.0562 (6) | |
| C11 | −0.00920 (12) | 0.0610 (5) | 0.37261 (13) | 0.0705 (7) | |
| H11 | −0.0411 | 0.0440 | 0.3404 | 0.085* | |
| C12 | −0.00860 (15) | 0.2364 (5) | 0.41439 (18) | 0.0949 (10) | |
| H12 | −0.0404 | 0.3407 | 0.4102 | 0.114* | |
| C13 | 0.03849 (13) | 0.2618 (4) | 0.46282 (15) | 0.0772 (8) | |
| H13 | 0.0380 | 0.3819 | 0.4910 | 0.093* | |
| N1 | 0.18539 (9) | 0.0071 (3) | 0.52611 (8) | 0.0498 (5) | |
| H1N | 0.1947 (11) | −0.082 (4) | 0.4968 (12) | 0.060* | |
| O1 | 0.28316 (7) | −0.1577 (3) | 0.56683 (8) | 0.0734 (6) | |
| O2 | 0.26351 (8) | 0.2263 (3) | 0.59692 (7) | 0.0655 (5) | |
| O3 | 0.12636 (8) | 0.2751 (3) | 0.56792 (8) | 0.0695 (5) | |
| Cl1 | 0.03840 (4) | −0.31286 (16) | 0.32733 (4) | 0.1016 (3) | |
| S1 | 0.24035 (2) | 0.00980 (9) | 0.58590 (2) | 0.0490 (2) |