| x | y | z | Uiso*/Ueq | ||
| O1 | 0.7518 (3) | 0.88682 (19) | 0.99156 (15) | 0.0601 (5) | |
| O3 | 0.4960 (3) | 0.58008 (19) | 0.11563 (16) | 0.0614 (5) | |
| O2 | 0.1290 (3) | 0.7317 (2) | 0.05778 (16) | 0.0636 (5) | |
| H2 | 0.016474 | 0.786724 | 0.044599 | 0.095* | |
| N1 | 0.4947 (3) | 0.9323 (2) | 0.85757 (17) | 0.0525 (5) | |
| H1 | 0.429651 | 0.995567 | 0.896673 | 0.063* | |
| N2 | 0.3918 (3) | 0.9139 (2) | 0.75870 (17) | 0.0519 (5) | |
| C9 | 0.3982 (4) | 0.6576 (2) | 0.1986 (2) | 0.0497 (6) | |
| C5 | 0.3927 (4) | 0.8291 (3) | 0.5807 (2) | 0.0506 (6) | |
| H5 | 0.252921 | 0.878478 | 0.572201 | 0.061* | |
| C1 | 0.6829 (4) | 0.8631 (3) | 0.8987 (2) | 0.0492 (6) | |
| C4 | 0.5043 (4) | 0.8412 (2) | 0.6851 (2) | 0.0472 (6) | |
| C8 | 0.4803 (4) | 0.6645 (3) | 0.3066 (2) | 0.0521 (6) | |
| H8 | 0.616062 | 0.614251 | 0.326018 | 0.062* | |
| C11 | 0.0780 (4) | 0.8118 (3) | 0.2494 (2) | 0.0538 (6) | |
| H11 | −0.059111 | 0.860442 | 0.230853 | 0.065* | |
| C7 | 0.3664 (4) | 0.7445 (2) | 0.3875 (2) | 0.0496 (6) | |
| C10 | 0.1954 (4) | 0.7364 (2) | 0.1681 (2) | 0.0487 (6) | |
| C6 | 0.4707 (4) | 0.7544 (3) | 0.4962 (2) | 0.0549 (6) | |
| H6 | 0.607897 | 0.702171 | 0.507391 | 0.066* | |
| C12 | 0.1607 (4) | 0.8164 (3) | 0.3580 (2) | 0.0552 (6) | |
| H12 | 0.078822 | 0.867751 | 0.411814 | 0.066* | |
| C13 | 0.7007 (4) | 0.4965 (3) | 0.1419 (3) | 0.0614 (7) | |
| H13A | 0.745228 | 0.441469 | 0.079994 | 0.092* | |
| H13B | 0.682204 | 0.430200 | 0.222071 | 0.092* | |
| H13C | 0.812721 | 0.561367 | 0.141331 | 0.092* | |
| C2 | 0.7972 (5) | 0.7565 (3) | 0.8299 (3) | 0.0694 (8) | |
| H2A | 0.761992 | 0.658432 | 0.875007 | 0.083* | |
| H2B | 0.956271 | 0.761159 | 0.827335 | 0.083* | |
| C3 | 0.7375 (4) | 0.7807 (3) | 0.7002 (2) | 0.0673 (8) | |
| H3A | 0.836608 | 0.847839 | 0.645178 | 0.081* | |
| H3B | 0.760060 | 0.688125 | 0.675416 | 0.081* |