| x | y | z | Uiso*/Ueq | ||
| N1 | 0.89057 (12) | 0.5000 | 0.4836 (3) | 0.0360 (5) | |
| H1A | 0.8697 | 0.5000 | 0.3256 | 0.054* | |
| H1B | 0.8394 | 0.5000 | 0.5653 | 0.054* | |
| C3 | 0.95255 (11) | 0.3303 (2) | 0.5542 (3) | 0.0381 (4) | |
| H3A | 0.9108 | 0.2210 | 0.5025 | 0.046* | |
| H3B | 0.9736 | 0.3257 | 0.7246 | 0.046* | |
| O1 | 0.72210 (11) | 0.5000 | 0.6756 (2) | 0.0462 (5) | |
| O2 | 0.83814 (11) | 0.5000 | 1.0091 (3) | 0.0448 (5) | |
| C1 | 0.74651 (15) | 0.5000 | 0.8955 (3) | 0.0301 (5) | |
| C2 | 0.65942 (18) | 0.5000 | 1.0283 (4) | 0.0456 (6) | |
| H2A | 0.5936 | 0.5000 | 0.9200 | 0.068* | |
| H2B | 0.6649 | 0.3909 | 1.1257 | 0.068* |