| x | y | z | Uiso*/Ueq | ||
| O1 | 0.78315 (11) | 0.39621 (8) | 0.41136 (8) | 0.0206 (2) | |
| N1 | 0.76810 (12) | 0.50948 (9) | 0.20177 (9) | 0.0152 (2) | |
| N2 | 0.55012 (12) | 0.40406 (10) | 0.18282 (10) | 0.0161 (2) | |
| N3 | 0.52865 (13) | 0.46113 (10) | 0.08925 (10) | 0.0176 (2) | |
| C1 | 0.91802 (15) | 0.46592 (12) | 0.18446 (12) | 0.0180 (3) | |
| H1A | 0.9139 | 0.3963 | 0.1401 | 0.022* | |
| H1B | 0.9634 | 0.4482 | 0.2571 | 0.022* | |
| C2 | 1.01007 (16) | 0.55293 (12) | 0.12398 (12) | 0.0212 (3) | |
| H2A | 0.9713 | 0.5632 | 0.0479 | 0.025* | |
| H2B | 1.1123 | 0.5258 | 0.1179 | 0.025* | |
| C3 | 1.00881 (16) | 0.66502 (12) | 0.18456 (13) | 0.0221 (3) | |
| H3A | 1.0614 | 0.6576 | 0.2561 | 0.027* | |
| H3B | 1.0606 | 0.7216 | 0.1392 | 0.027* | |
| C4 | 0.85187 (16) | 0.70368 (12) | 0.20604 (13) | 0.0219 (3) | |
| H4A | 0.8531 | 0.7729 | 0.2510 | 0.026* | |
| H4B | 0.8031 | 0.7205 | 0.1345 | 0.026* | |
| C5 | 0.76669 (16) | 0.61340 (11) | 0.26713 (12) | 0.0201 (3) | |
| H5A | 0.8116 | 0.5999 | 0.3408 | 0.024* | |
| H5B | 0.6643 | 0.6382 | 0.2788 | 0.024* | |
| C6 | 0.66729 (15) | 0.42747 (11) | 0.24015 (11) | 0.0159 (3) | |
| C7 | 0.68611 (15) | 0.36763 (12) | 0.34649 (11) | 0.0172 (3) | |
| C8 | 0.58735 (18) | 0.27024 (12) | 0.37224 (12) | 0.0236 (3) | |
| H8A | 0.5897 | 0.2550 | 0.4522 | 0.035* | |
| H8B | 0.6212 | 0.2041 | 0.3316 | 0.035* | |
| H8C | 0.4868 | 0.2882 | 0.3497 | 0.035* | |
| C9 | 0.40458 (15) | 0.43897 (11) | 0.02405 (11) | 0.0158 (3) | |
| C10 | 0.36359 (15) | 0.51634 (12) | −0.05636 (11) | 0.0177 (3) | |
| H10 | 0.4195 | 0.5825 | −0.0668 | 0.021* | |
| C11 | 0.24038 (16) | 0.49645 (13) | −0.12146 (11) | 0.0215 (3) | |
| H11 | 0.2126 | 0.5490 | −0.1768 | 0.026* | |
| C12 | 0.15788 (17) | 0.40034 (14) | −0.10604 (12) | 0.0246 (3) | |
| H12 | 0.0731 | 0.3875 | −0.1500 | 0.030* | |
| C13 | 0.19957 (17) | 0.32311 (13) | −0.02621 (13) | 0.0249 (3) | |
| H13 | 0.1434 | 0.2570 | −0.0160 | 0.030* | |
| C14 | 0.32279 (16) | 0.34171 (12) | 0.03888 (12) | 0.0206 (3) | |
| H14 | 0.3512 | 0.2884 | 0.0933 | 0.025* | |
| H3 | 0.596 (2) | 0.5100 (15) | 0.0692 (16) | 0.029 (5)* |