| x | y | z | Uiso*/Ueq | ||
| O | 0.1096 (4) | 0.96926 (10) | 1.15577 (12) | 0.0530 (5) | |
| N1 | 0.2264 (4) | 0.87848 (10) | 0.98550 (13) | 0.0342 (4) | |
| H1A | 0.2033 | 0.8827 | 0.9065 | 0.041* | |
| N2 | 0.6079 (4) | 0.67892 (12) | 1.21174 (13) | 0.0421 (5) | |
| C1 | 0.0929 (5) | 0.95887 (12) | 1.04473 (16) | 0.0344 (4) | |
| C2 | 0.3993 (4) | 0.78835 (13) | 1.03865 (15) | 0.0309 (4) | |
| C3 | 0.4530 (5) | 0.76739 (14) | 1.16394 (16) | 0.0382 (5) | |
| H3A | 0.3784 | 0.8168 | 1.2173 | 0.046* | |
| C4 | 0.7184 (5) | 0.60928 (14) | 1.13512 (17) | 0.0416 (5) | |
| H4A | 0.8238 | 0.5476 | 1.1676 | 0.050* | |
| C5 | 0.6832 (5) | 0.62458 (14) | 1.00998 (17) | 0.0404 (5) | |
| H5A | 0.7667 | 0.5747 | 0.9593 | 0.048* | |
| C6 | 0.5223 (5) | 0.71506 (13) | 0.96066 (16) | 0.0367 (5) | |
| H6A | 0.4964 | 0.7269 | 0.8762 | 0.044* |