| x | y | z | Uiso*/Ueq | ||
| O1 | 0.29400 (14) | 0.3937 (2) | 0.2999 (6) | 0.0362 (7) | |
| O2 | 0.22855 (16) | 0.2512 (2) | 0.7000 (6) | 0.0343 (7) | |
| N1 | 0.10762 (18) | 0.4562 (3) | −0.0277 (7) | 0.0301 (7) | |
| N2 | 0.16131 (17) | 0.3339 (2) | 0.3528 (7) | 0.0299 (7) | |
| N3 | 0.01890 (19) | 0.2587 (3) | 0.5153 (7) | 0.0335 (8) | |
| C1 | 0.1883 (2) | 0.4642 (3) | 0.0217 (8) | 0.0288 (8) | |
| C2 | 0.2393 (2) | 0.5328 (3) | −0.1112 (8) | 0.0322 (8) | |
| H2A | 0.296091 | 0.536690 | −0.068626 | 0.039* | |
| C3 | 0.2060 (2) | 0.5956 (3) | −0.3071 (9) | 0.0372 (9) | |
| H3 | 0.239464 | 0.643907 | −0.401515 | 0.045* | |
| C4 | 0.1232 (2) | 0.5872 (3) | −0.3640 (9) | 0.0372 (9) | |
| H4 | 0.098806 | 0.628601 | −0.500275 | 0.045* | |
| C5 | 0.0767 (2) | 0.5170 (3) | −0.2176 (8) | 0.0344 (8) | |
| H5 | 0.019566 | 0.512061 | −0.255151 | 0.041* | |
| C6 | 0.2213 (2) | 0.3943 (3) | 0.2372 (8) | 0.0279 (8) | |
| C7 | 0.1662 (2) | 0.2696 (3) | 0.5753 (8) | 0.0284 (8) | |
| C8 | 0.0840 (2) | 0.2245 (3) | 0.6517 (8) | 0.0290 (8) | |
| C9 | −0.0551 (2) | 0.2220 (3) | 0.5853 (10) | 0.0361 (9) | |
| H9 | −0.101987 | 0.245492 | 0.489110 | 0.043* | |
| C10 | −0.0664 (2) | 0.1513 (3) | 0.7923 (9) | 0.0371 (9) | |
| H10 | −0.119977 | 0.127904 | 0.838484 | 0.045* | |
| C11 | 0.0010 (3) | 0.1157 (4) | 0.9290 (9) | 0.0410 (10) | |
| H11 | −0.004963 | 0.066767 | 1.070577 | 0.049* | |
| C12 | 0.0785 (2) | 0.1526 (3) | 0.8565 (9) | 0.0368 (9) | |
| H12 | 0.126414 | 0.128826 | 0.946242 | 0.044* | |
| H2 | 0.110 (3) | 0.341 (4) | 0.286 (12) | 0.044* |