| x | y | z | Uiso*/Ueq | ||
| I1 | 0.613461 (19) | 0.22260 (3) | 0.471872 (12) | 0.04311 (12) | |
| C1 | 0.3182 (4) | 0.1321 (6) | 0.88673 (18) | 0.0580 (11) | |
| H1A | 0.3321 | 0.0724 | 0.9283 | 0.087* | |
| H1B | 0.2444 | 0.1083 | 0.8736 | 0.087* | |
| H1C | 0.3293 | 0.2648 | 0.8909 | 0.087* | |
| C2 | 0.3836 (3) | 0.1268 (4) | 0.77653 (15) | 0.0332 (7) | |
| C3 | 0.3010 (3) | 0.2400 (4) | 0.75290 (18) | 0.0347 (7) | |
| H3 | 0.2448 | 0.2778 | 0.7806 | 0.042* | |
| C4 | 0.3024 (3) | 0.2967 (4) | 0.68761 (16) | 0.0327 (7) | |
| H4 | 0.2472 | 0.3728 | 0.6713 | 0.039* | |
| C5 | 0.3856 (2) | 0.2399 (4) | 0.64723 (16) | 0.0303 (7) | |
| C6 | 0.4686 (3) | 0.1275 (5) | 0.67025 (17) | 0.0377 (8) | |
| H6 | 0.5244 | 0.0896 | 0.6423 | 0.045* | |
| C7 | 0.4676 (3) | 0.0724 (5) | 0.73515 (18) | 0.0425 (8) | |
| H7 | 0.5237 | −0.0019 | 0.7514 | 0.051* | |
| N1 | 0.3861 (3) | 0.2978 (5) | 0.57794 (16) | 0.0402 (7) | |
| H1F | 0.400 (3) | 0.4157 (18) | 0.5742 (18) | 0.041 (10)* | |
| H1E | 0.438 (3) | 0.248 (5) | 0.5554 (19) | 0.059 (13)* | |
| H1D | 0.324 (2) | 0.281 (6) | 0.559 (2) | 0.077 (16)* | |
| O1 | 0.3897 (2) | 0.0598 (4) | 0.83889 (12) | 0.0517 (7) |