| x | y | z | Uiso*/Ueq | ||
| O1 | −0.15231 (15) | 0.11464 (4) | 0.48898 (14) | 0.0359 (3) | |
| O2 | 0.47503 (17) | 0.23289 (4) | 0.44354 (15) | 0.0389 (3) | |
| N1 | 0.17336 (17) | 0.10517 (4) | 0.72612 (15) | 0.0239 (3) | |
| C1 | 0.1701 (2) | 0.14010 (5) | 0.59863 (18) | 0.0240 (4) | |
| C2 | 0.0023 (2) | 0.14458 (5) | 0.4777 (2) | 0.0274 (4) | |
| C3 | −0.0050 (2) | 0.17837 (6) | 0.3529 (2) | 0.0320 (4) | |
| H3 | −0.120713 | 0.181465 | 0.271592 | 0.038* | |
| C4 | 0.1545 (2) | 0.20752 (6) | 0.3461 (2) | 0.0326 (4) | |
| H4 | 0.148437 | 0.230424 | 0.259885 | 0.039* | |
| C5 | 0.3219 (2) | 0.20347 (5) | 0.4637 (2) | 0.0286 (4) | |
| C6 | 0.3285 (2) | 0.17020 (5) | 0.58934 (19) | 0.0264 (4) | |
| H6 | 0.443892 | 0.167808 | 0.671343 | 0.032* | |
| C7 | −0.3053 (2) | 0.11190 (7) | 0.3485 (2) | 0.0420 (5) | |
| H7C | −0.398183 | 0.086893 | 0.366432 | 0.063* | |
| H7B | −0.248449 | 0.104630 | 0.248721 | 0.063* | |
| H7A | −0.374711 | 0.142279 | 0.333365 | 0.063* | |
| C8 | 0.6384 (3) | 0.23518 (6) | 0.5748 (2) | 0.0407 (5) | |
| H8A | 0.703032 | 0.204187 | 0.588607 | 0.061* | |
| H8B | 0.592985 | 0.244041 | 0.678454 | 0.061* | |
| H8C | 0.732223 | 0.258909 | 0.548061 | 0.061* | |
| C9 | 0.1554 (2) | 0.12313 (5) | 0.89467 (19) | 0.0269 (4) | |
| C10 | 0.0977 (2) | 0.08181 (6) | 0.9977 (2) | 0.0342 (4) | |
| H10A | 0.103522 | 0.092378 | 1.114443 | 0.041* | |
| H10B | −0.040201 | 0.072692 | 0.954118 | 0.041* | |
| C11 | 0.2287 (2) | 0.03873 (6) | 0.9958 (2) | 0.0381 (5) | |
| H11A | 0.365874 | 0.046683 | 1.046272 | 0.046* | |
| H11B | 0.182345 | 0.012857 | 1.061593 | 0.046* | |
| C12 | 0.2215 (3) | 0.02299 (6) | 0.8172 (2) | 0.0364 (4) | |
| H12B | 0.084985 | 0.013326 | 0.770843 | 0.044* | |
| H12A | 0.307259 | −0.005084 | 0.815714 | 0.044* | |
| C13 | 0.2870 (2) | 0.06129 (5) | 0.7049 (2) | 0.0294 (4) | |
| C14 | −0.0136 (2) | 0.15863 (6) | 0.8748 (2) | 0.0352 (4) | |
| H14C | −0.039727 | 0.167933 | 0.985055 | 0.053* | |
| H14B | −0.132032 | 0.144135 | 0.810935 | 0.053* | |
| H14A | 0.022371 | 0.186676 | 0.815626 | 0.053* | |
| C15 | 0.3403 (2) | 0.14765 (6) | 0.9888 (2) | 0.0361 (4) | |
| H15C | 0.316036 | 0.157724 | 1.098873 | 0.054* | |
| H15B | 0.371277 | 0.175361 | 0.925566 | 0.054* | |
| H15A | 0.451420 | 0.125506 | 1.002183 | 0.054* | |
| C16 | 0.5112 (2) | 0.06636 (6) | 0.7429 (2) | 0.0350 (4) | |
| H16C | 0.572685 | 0.036915 | 0.713805 | 0.053* | |
| H16B | 0.552574 | 0.072901 | 0.861923 | 0.053* | |
| H16A | 0.552219 | 0.092519 | 0.677366 | 0.053* | |
| C17 | 0.2301 (2) | 0.04478 (6) | 0.5248 (2) | 0.0387 (5) | |
| H17A | 0.280543 | 0.067303 | 0.450547 | 0.058* | |
| H17B | 0.086213 | 0.042978 | 0.495777 | 0.058* | |
| H17C | 0.287008 | 0.013449 | 0.512256 | 0.058* |