| x | y | z | Uiso*/Ueq | ||
| O1 | 0.29552 (8) | 1.00618 (8) | 0.68647 (4) | 0.0441 (3) | |
| O2 | 0.13197 (9) | 0.92768 (9) | 0.61850 (5) | 0.0507 (3) | |
| N1 | 0.28301 (15) | 1.24578 (13) | 0.77525 (6) | 0.0595 (4) | |
| H1A | 0.2548 (17) | 1.3017 (16) | 0.7892 (9) | 0.081 (7)* | |
| N2 | 0.22677 (12) | 1.14540 (11) | 0.86379 (6) | 0.0491 (3) | |
| N3 | 0.29188 (11) | 0.98503 (10) | 0.82932 (5) | 0.0453 (3) | |
| N4 | 0.31364 (11) | 1.06389 (11) | 0.78728 (6) | 0.0455 (3) | |
| N5 | 0.13813 (13) | 0.89571 (14) | 1.04161 (7) | 0.0604 (4) | |
| C1 | 0.13984 (16) | 1.25155 (14) | 0.64423 (8) | 0.0553 (5) | |
| H1 | 0.144023 | 1.324469 | 0.649710 | 0.066* | |
| C2 | 0.05311 (15) | 1.20940 (16) | 0.60829 (9) | 0.0625 (5) | |
| H2 | −0.001899 | 1.253997 | 0.589972 | 0.075* | |
| C3 | 0.04590 (14) | 1.10106 (15) | 0.59873 (8) | 0.0531 (5) | |
| H3 | −0.013911 | 1.073106 | 0.574462 | 0.064* | |
| C4 | 0.12779 (13) | 1.03541 (13) | 0.62538 (7) | 0.0425 (4) | |
| C5 | 0.21547 (13) | 1.07829 (12) | 0.66266 (6) | 0.0403 (4) | |
| C6 | 0.22189 (14) | 1.18600 (12) | 0.67265 (7) | 0.0437 (4) | |
| C7 | 0.31960 (15) | 1.23155 (13) | 0.71187 (7) | 0.0518 (5) | |
| H7 | 0.345007 | 1.299766 | 0.695115 | 0.062* | |
| C8 | 0.42279 (14) | 1.15486 (13) | 0.71098 (8) | 0.0528 (4) | |
| H8A | 0.455901 | 1.150691 | 0.670365 | 0.063* | |
| H8B | 0.484397 | 1.178879 | 0.738475 | 0.063* | |
| C9 | 0.37794 (13) | 1.04721 (13) | 0.73060 (7) | 0.0436 (4) | |
| C10 | 0.47358 (13) | 0.96458 (14) | 0.73722 (7) | 0.0548 (5) | |
| H10A | 0.531162 | 0.988226 | 0.766340 | 0.082* | |
| H10B | 0.438977 | 0.899338 | 0.750878 | 0.082* | |
| H10C | 0.511468 | 0.953579 | 0.698666 | 0.082* | |
| C11 | 0.27338 (14) | 1.15751 (13) | 0.80925 (7) | 0.0465 (4) | |
| C12 | 0.24111 (13) | 1.03928 (13) | 0.87389 (7) | 0.0439 (4) | |
| C13 | 0.20625 (13) | 0.98919 (13) | 0.93123 (7) | 0.0441 (4) | |
| C14 | 0.16193 (14) | 1.04894 (15) | 0.97868 (7) | 0.0545 (5) | |
| H14 | 0.153807 | 1.121901 | 0.974754 | 0.065* | |
| C15 | 0.12990 (15) | 0.99893 (17) | 1.03192 (8) | 0.0610 (5) | |
| H15 | 0.100395 | 1.040698 | 1.063278 | 0.073* | |
| C16 | 0.18286 (15) | 0.84001 (17) | 0.99569 (8) | 0.0589 (5) | |
| H16 | 0.191250 | 0.767376 | 1.001142 | 0.071* | |
| C17 | 0.21758 (14) | 0.88170 (13) | 0.94085 (8) | 0.0527 (4) | |
| H17 | 0.248277 | 0.838119 | 0.910630 | 0.063* | |
| C18 | 0.04328 (16) | 0.87855 (15) | 0.58270 (9) | 0.0687 (6) | |
| H18A | 0.054849 | 0.803252 | 0.583059 | 0.103* | |
| H18B | 0.048312 | 0.904149 | 0.541693 | 0.103* | |
| H18C | −0.033421 | 0.894966 | 0.599078 | 0.103* |