| x | y | z | Uiso*/Ueq | ||
| O1 | 0.2155 (5) | 0.7495 (5) | −0.3831 (2) | 0.1020 (9) | |
| O2 | −0.1339 (4) | 0.7845 (4) | −0.33747 (19) | 0.0803 (7) | |
| N1 | −0.2315 (3) | 0.7731 (3) | 0.25319 (18) | 0.0469 (5) | |
| N2 | −0.3309 (3) | 0.7997 (3) | 0.15107 (18) | 0.0479 (5) | |
| N3 | 0.0392 (4) | 0.7648 (3) | −0.3051 (2) | 0.0611 (6) | |
| C1 | −0.3707 (5) | 0.7880 (5) | 0.3829 (2) | 0.0660 (8) | |
| H1A | −0.5144 | 0.8941 | 0.3758 | 0.099* | |
| H1B | −0.2979 | 0.8202 | 0.4368 | 0.099* | |
| H1C | −0.3915 | 0.6594 | 0.4218 | 0.099* | |
| C2 | 0.1367 (5) | 0.6977 (4) | 0.3176 (3) | 0.0601 (7) | |
| H2B | 0.0456 | 0.7087 | 0.4032 | 0.090* | |
| H2C | 0.2098 | 0.7971 | 0.2929 | 0.090* | |
| H2D | 0.2482 | 0.5625 | 0.3186 | 0.090* | |
| C3 | −0.0080 (4) | 0.7362 (3) | 0.2216 (2) | 0.0432 (6) | |
| C4 | −0.1582 (3) | 0.7777 (3) | 0.0489 (2) | 0.0390 (5) | |
| C5 | −0.1637 (4) | 0.7888 (3) | −0.0830 (2) | 0.0446 (6) | |
| H5A | −0.2966 | 0.8160 | −0.1108 | 0.054* | |
| C6 | 0.0376 (4) | 0.7573 (3) | −0.1678 (2) | 0.0462 (6) | |
| C7 | 0.2431 (4) | 0.7224 (4) | −0.1315 (2) | 0.0517 (6) | |
| H7A | 0.3741 | 0.7057 | −0.1943 | 0.062* | |
| C8 | 0.2482 (4) | 0.7134 (3) | −0.0049 (2) | 0.0470 (6) | |
| H8A | 0.3819 | 0.6910 | 0.0204 | 0.056* | |
| C9 | 0.0474 (3) | 0.7388 (3) | 0.0874 (2) | 0.0387 (5) |