| x | y | z | Uiso*/Ueq | ||
| C1 | 0.84788 (5) | 0.8441 (2) | 0.47478 (18) | 0.0157 (3) | |
| C2 | 0.88464 (4) | 1.0560 (2) | 0.40131 (18) | 0.0159 (3) | |
| H1c2 | 0.916985 | 1.121048 | 0.473657 | 0.0191* | |
| N1 | 0.87528 (4) | 1.1699 (2) | 0.23035 (17) | 0.0168 (2) | |
| H1n1 | 0.9056 (7) | 1.320 (3) | 0.175 (2) | 0.0202* | |
| C3 | 0.82992 (5) | 1.0852 (2) | 0.1232 (2) | 0.0169 (3) | |
| H1c3 | 0.824169 | 1.170176 | 0.002456 | 0.0202* | |
| C4 | 0.79162 (5) | 0.8751 (2) | 0.1879 (2) | 0.0178 (3) | |
| H1c4 | 0.759552 | 0.814668 | 0.112553 | 0.0213* | |
| C5 | 0.80087 (4) | 0.7536 (2) | 0.36522 (18) | 0.0168 (3) | |
| H1c5 | 0.77504 | 0.608615 | 0.411623 | 0.0201* | |
| C6 | 0.85727 (5) | 0.7074 (3) | 0.66613 (19) | 0.0173 (3) | |
| O1 | 0.82199 (4) | 0.52392 (19) | 0.72395 (16) | 0.0271 (2) | |
| N2 | 0.90344 (4) | 0.7930 (2) | 0.76358 (18) | 0.0202 (3) | |
| H1n2 | 0.9281 (7) | 0.917 (3) | 0.724 (3) | 0.0243* | |
| H2n2 | 0.9105 (7) | 0.698 (4) | 0.871 (3) | 0.0243* | |
| P1 | 0.5 | 0.3758 (3) | 0.7085 (2) | 0.0181 (6) | |
| H1p1 | 0.5 | 0.092 (5) | 0.698 (4) | 0.034 (6)* | |
| O2 | 0.5 | 0.4732 (8) | 0.9100 (6) | 0.0287 (14) | |
| O3 | 0.55414 (11) | 0.4668 (5) | 0.5974 (3) | 0.0350 (8) | |
| Ow | 0.5 | 0.7861 (2) | 0.22531 (19) | 0.0219 (3) | |
| H1ow | 0.5 | 0.672 (5) | 0.132 (3) | 0.0328* | |
| H2ow | 0.5 | 0.658 (6) | 0.332 (4) | 0.0328* |