| x | y | z | Uiso*/Ueq | ||
| C1 | 0.18587 (15) | 0.3364 (3) | 0.30396 (15) | 0.0884 (9) | |
| H1A | 0.232834 | 0.339426 | 0.326863 | 0.133* | |
| H1B | 0.177587 | 0.424858 | 0.273903 | 0.133* | |
| H1C | 0.154108 | 0.338102 | 0.338302 | 0.133* | |
| C2 | 0.17517 (12) | 0.1925 (3) | 0.26195 (13) | 0.0655 (7) | |
| H2A | 0.208261 | 0.190584 | 0.228215 | 0.079* | |
| H2B | 0.184798 | 0.103891 | 0.292568 | 0.079* | |
| C3 | 0.08924 (11) | 0.2969 (3) | 0.17179 (12) | 0.0533 (6) | |
| H3A | 0.12338 | 0.291797 | 0.13919 | 0.064* | |
| H3B | 0.092984 | 0.397926 | 0.194012 | 0.064* | |
| C4 | 0.01736 (11) | 0.2779 (3) | 0.13276 (13) | 0.0589 (6) | |
| H4A | −0.017049 | 0.290226 | 0.164733 | 0.071* | |
| H4B | 0.009231 | 0.357361 | 0.097152 | 0.071* | |
| C5 | 0.02593 (11) | 0.0011 (3) | 0.15297 (12) | 0.0563 (6) | |
| H5A | 0.023563 | −0.099603 | 0.130507 | 0.068* | |
| H5B | −0.008248 | 0.003405 | 0.185592 | 0.068* | |
| C6 | 0.09733 (11) | 0.0253 (3) | 0.19161 (12) | 0.0538 (6) | |
| H6A | 0.106657 | −0.054243 | 0.227061 | 0.065* | |
| H6B | 0.131632 | 0.015195 | 0.159377 | 0.065* | |
| C7 | 0.22610 (9) | 0.0114 (2) | 0.00395 (10) | 0.0389 (5) | |
| C8 | 0.25500 (10) | 0.1070 (2) | 0.05725 (10) | 0.0431 (5) | |
| H8 | 0.226597 | 0.164062 | 0.08315 | 0.052* | |
| C9 | 0.32638 (10) | 0.1168 (2) | 0.07159 (10) | 0.0449 (5) | |
| C10 | 0.37088 (10) | 0.0395 (2) | 0.03386 (11) | 0.0468 (5) | |
| H10 | 0.418946 | 0.049122 | 0.043855 | 0.056* | |
| C11 | 0.34091 (9) | −0.0527 (2) | −0.01928 (11) | 0.0442 (5) | |
| C12 | 0.26950 (9) | −0.0699 (2) | −0.03464 (10) | 0.0428 (5) | |
| H12 | 0.250959 | −0.135397 | −0.070496 | 0.051* | |
| C13 | 0.14743 (10) | −0.0038 (3) | −0.01245 (10) | 0.0440 (5) | |
| N1 | 0.10398 (8) | 0.1771 (2) | 0.22445 (8) | 0.0478 (5) | |
| N2 | 0.00983 (8) | 0.1234 (2) | 0.09987 (9) | 0.0502 (5) | |
| N3 | 0.35665 (12) | 0.2143 (3) | 0.13029 (11) | 0.0657 (6) | |
| N4 | 0.38632 (9) | −0.1369 (2) | −0.06158 (12) | 0.0612 (5) | |
| O1 | 0.11149 (7) | 0.0962 (2) | 0.01190 (8) | 0.0621 (5) | |
| O2 | 0.12597 (7) | −0.1160 (2) | −0.05004 (9) | 0.0653 (5) | |
| O3 | 0.31860 (12) | 0.3056 (3) | 0.15461 (11) | 0.0980 (7) | |
| O4 | 0.41795 (10) | 0.1972 (3) | 0.15171 (10) | 0.0987 (7) | |
| O5 | 0.44928 (7) | −0.1316 (2) | −0.04397 (10) | 0.0829 (6) | |
| O6 | 0.35960 (9) | −0.2085 (3) | −0.11194 (11) | 0.0962 (7) | |
| H21 | 0.0381 (14) | 0.116 (4) | 0.0660 (13) | 0.115* | |
| H22 | −0.0355 (10) | 0.114 (4) | 0.0790 (14) | 0.115* |