| x | y | z | Uiso*/Ueq | ||
| O1 | 0.9087 (4) | 0.22119 (6) | 0.3351 (3) | 0.0317 (5) | |
| N1 | 0.3263 (5) | 0.34311 (7) | 0.2703 (3) | 0.0306 (6) | |
| N2 | 0.4637 (5) | 0.19838 (6) | 0.2872 (3) | 0.0213 (5) | |
| N3 | 0.5529 (4) | 0.16006 (6) | 0.2958 (3) | 0.0225 (5) | |
| C1 | 0.3140 (5) | 0.27683 (7) | 0.1801 (3) | 0.0219 (6) | |
| H1A | 0.2303 | 0.2581 | 0.1102 | 0.026* | |
| C2 | 0.2194 (6) | 0.31475 (8) | 0.1741 (4) | 0.0258 (6) | |
| H2A | 0.0708 | 0.3210 | 0.0977 | 0.031* | |
| C3 | 0.5418 (6) | 0.33331 (8) | 0.3769 (4) | 0.0329 (7) | |
| H3A | 0.6210 | 0.3526 | 0.4457 | 0.039* | |
| C4 | 0.6534 (6) | 0.29642 (8) | 0.3909 (3) | 0.0268 (6) | |
| H4A | 0.8062 | 0.2913 | 0.4660 | 0.032* | |
| C5 | 0.5375 (5) | 0.26708 (7) | 0.2929 (3) | 0.0213 (6) | |
| C6 | 0.6561 (5) | 0.22694 (8) | 0.3077 (3) | 0.0216 (6) | |
| C7 | 0.3557 (5) | 0.13476 (7) | 0.2787 (3) | 0.0225 (6) | |
| H7A | 0.1699 | 0.1429 | 0.2631 | 0.027* | |
| C8 | 0.4207 (5) | 0.09301 (7) | 0.2837 (3) | 0.0218 (6) | |
| C9 | 0.6338 (5) | 0.07743 (8) | 0.3932 (3) | 0.0230 (6) | |
| C10 | 0.6948 (5) | 0.03831 (8) | 0.3826 (3) | 0.0239 (6) | |
| H10A | 0.8364 | 0.0279 | 0.4547 | 0.029* | |
| C11 | 0.5558 (5) | 0.01384 (7) | 0.2701 (3) | 0.0219 (6) | |
| C12 | 0.3405 (5) | 0.02938 (7) | 0.1670 (3) | 0.0219 (6) | |
| H12A | 0.2411 | 0.0131 | 0.0924 | 0.026* | |
| C13 | 0.2675 (5) | 0.06847 (7) | 0.1712 (3) | 0.0212 (6) | |
| C14 | 0.7896 (6) | 0.10107 (8) | 0.5253 (3) | 0.0289 (7) | |
| H14A | 0.8591 | 0.0841 | 0.6117 | 0.043* | |
| H14B | 0.6652 | 0.1200 | 0.5639 | 0.043* | |
| H14C | 0.9440 | 0.1142 | 0.4848 | 0.043* | |
| C15 | 0.6406 (6) | −0.02825 (8) | 0.2617 (3) | 0.0278 (6) | |
| H15A | 0.6317 | −0.0403 | 0.3644 | 0.042* | |
| H15C | 0.8287 | −0.0299 | 0.2331 | 0.042* | |
| H15D | 0.5155 | −0.0415 | 0.1823 | 0.042* | |
| C16 | 0.0339 (5) | 0.08385 (8) | 0.0537 (3) | 0.0266 (6) | |
| H16A | −0.0566 | 0.0625 | −0.0053 | 0.040* | |
| H16D | 0.1094 | 0.1015 | −0.0194 | 0.040* | |
| H16B | −0.1001 | 0.0973 | 0.1108 | 0.040* | |
| H1N2 | 0.271 (7) | 0.2019 (8) | 0.278 (4) | 0.033 (8)* |