| x | y | z | Uiso*/Ueq | ||
| O1 | 0.17776 (17) | 0.87567 (9) | 1.02191 (10) | 0.0328 (3) | |
| O2 | 0.16471 (16) | 1.01618 (9) | 1.06678 (9) | 0.0279 (3) | |
| O3 | 0.45972 (17) | 1.23529 (8) | 0.87222 (10) | 0.0312 (3) | |
| O4 | 0.60603 (15) | 1.20508 (8) | 0.73223 (9) | 0.0260 (3) | |
| N1 | 0.62455 (17) | 1.04202 (9) | 0.66064 (10) | 0.0176 (3) | |
| N2 | 0.67704 (16) | 0.97591 (9) | 0.59199 (10) | 0.0175 (3) | |
| N3 | 0.21243 (18) | 0.95518 (10) | 1.00792 (10) | 0.0228 (3) | |
| N4 | 0.51408 (17) | 1.18141 (9) | 0.80690 (10) | 0.0210 (3) | |
| C1 | 0.47019 (19) | 1.08784 (10) | 0.81806 (11) | 0.0167 (3) | |
| C2 | 0.36357 (19) | 1.06601 (10) | 0.90212 (11) | 0.0178 (3) | |
| H2A | 0.3226 | 1.1105 | 0.9469 | 0.021* | |
| C3 | 0.3200 (2) | 0.97796 (11) | 0.91782 (11) | 0.0180 (3) | |
| C4 | 0.3812 (2) | 0.90980 (11) | 0.85198 (11) | 0.0191 (3) | |
| H4A | 0.3528 | 0.8503 | 0.8653 | 0.023* | |
| C5 | 0.4829 (2) | 0.93102 (10) | 0.76795 (11) | 0.0177 (3) | |
| H5A | 0.5221 | 0.8854 | 0.7241 | 0.021* | |
| C6 | 0.52995 (19) | 1.02107 (10) | 0.74630 (11) | 0.0159 (3) | |
| C7 | 0.74308 (19) | 1.00482 (10) | 0.50440 (11) | 0.0169 (3) | |
| C8 | 0.80349 (19) | 0.93424 (10) | 0.43032 (11) | 0.0172 (3) | |
| C9 | 0.7621 (2) | 0.84429 (11) | 0.44813 (12) | 0.0208 (3) | |
| H9A | 0.6965 | 0.8292 | 0.5066 | 0.025* | |
| C10 | 0.8168 (2) | 0.77741 (11) | 0.38063 (13) | 0.0247 (4) | |
| H10A | 0.7869 | 0.7182 | 0.3943 | 0.030* | |
| C11 | 0.9165 (2) | 0.79729 (12) | 0.29186 (12) | 0.0223 (3) | |
| C12 | 0.9582 (2) | 0.88663 (12) | 0.27404 (12) | 0.0223 (3) | |
| H12A | 1.0245 | 0.9015 | 0.2158 | 0.027* | |
| C13 | 0.9029 (2) | 0.95450 (11) | 0.34177 (11) | 0.0198 (3) | |
| H13A | 0.9323 | 1.0138 | 0.3279 | 0.024* | |
| C14 | 0.7563 (2) | 1.10272 (11) | 0.47653 (12) | 0.0208 (3) | |
| H14A | 0.6455 | 1.1310 | 0.4853 | 0.031* | |
| H14B | 0.7899 | 1.1088 | 0.4037 | 0.031* | |
| H14C | 0.8418 | 1.1308 | 0.5229 | 0.031* | |
| C15 | 0.9752 (2) | 0.72351 (13) | 0.21878 (14) | 0.0298 (4) | |
| H15A | 0.8783 | 0.6855 | 0.2000 | 0.045* | |
| H15B | 1.0642 | 0.6887 | 0.2547 | 0.045* | |
| H15C | 1.0205 | 0.7494 | 0.1552 | 0.045* | |
| H1N1 | 0.652 (3) | 1.0963 (15) | 0.6502 (15) | 0.027 (5)* |