| x | y | z | Uiso*/Ueq | ||
| S1 | 0.90968 (3) | 0.75129 (8) | 0.46619 (2) | 0.01702 (12) | |
| S2 | 0.76245 (3) | 1.12015 (8) | 0.55613 (2) | 0.01660 (12) | |
| N1 | 0.90012 (11) | 0.3645 (3) | 0.35873 (8) | 0.0160 (3) | |
| N2 | 0.72981 (11) | 0.5607 (3) | 0.40394 (7) | 0.0145 (3) | |
| N3 | 0.68915 (11) | 0.7516 (3) | 0.45394 (7) | 0.0160 (3) | |
| O1 | 0.55197 (9) | 0.4218 (3) | 0.36566 (7) | 0.0217 (3) | |
| C1 | 0.65417 (13) | 0.4007 (3) | 0.36022 (9) | 0.0159 (3) | |
| C2 | 0.71312 (13) | 0.2152 (3) | 0.31034 (9) | 0.0153 (3) | |
| C3 | 0.64945 (13) | 0.0467 (4) | 0.26154 (9) | 0.0183 (3) | |
| H3 | 0.5691 | 0.0533 | 0.2616 | 0.022* | |
| C4 | 0.70332 (14) | −0.1282 (4) | 0.21351 (9) | 0.0196 (3) | |
| H4 | 0.6602 | −0.2429 | 0.1806 | 0.024* | |
| C5 | 0.82196 (14) | −0.1368 (3) | 0.21325 (9) | 0.0192 (3) | |
| H5 | 0.8589 | −0.2560 | 0.1796 | 0.023* | |
| C6 | 0.88539 (13) | 0.0261 (3) | 0.26135 (9) | 0.0179 (3) | |
| H6 | 0.9657 | 0.0173 | 0.2609 | 0.021* | |
| C7 | 0.83228 (13) | 0.2050 (3) | 0.31091 (9) | 0.0149 (3) | |
| C8 | 0.84595 (12) | 0.5289 (3) | 0.40102 (8) | 0.0149 (3) | |
| C9 | 0.77423 (13) | 0.8644 (3) | 0.48930 (9) | 0.0152 (3) | |
| C10 | 0.61018 (14) | 1.1556 (4) | 0.55743 (10) | 0.0211 (3) | |
| H10A | 0.5903 | 1.2965 | 0.5938 | 0.032* | |
| H10B | 0.5762 | 0.9854 | 0.5730 | 0.032* | |
| H10C | 0.5815 | 1.2041 | 0.5062 | 0.032* |