| x | y | z | Uiso*/Ueq | ||
| O1 | 1.0523 (2) | 0.3714 (2) | 0.40317 (15) | 0.0487 (7) | |
| O2 | 1.0082 (3) | 0.1757 (2) | 0.38640 (16) | 0.0563 (7) | |
| O3 | 0.7178 (3) | 0.5462 (3) | 0.32890 (18) | 0.0746 (10) | |
| O4 | 0.7681 (3) | 0.3835 (3) | 0.39767 (17) | 0.0627 (8) | |
| O5 | 0.8037 (2) | 0.4291 (2) | 0.03763 (13) | 0.0404 (6) | |
| O6 | 0.9697 (2) | 0.2550 (2) | 0.05972 (14) | 0.0408 (6) | |
| N1 | 0.7693 (3) | 0.4455 (3) | 0.33404 (18) | 0.0445 (8) | |
| N2 | 0.6436 (2) | 0.7187 (2) | −0.17424 (16) | 0.0314 (6) | |
| C1 | 1.1303 (4) | 0.3499 (4) | 0.4829 (2) | 0.0633 (12) | |
| H1A | 1.1646 | 0.4247 | 0.5061 | 0.095* | |
| H1B | 1.2035 | 0.2973 | 0.4756 | 0.095* | |
| H1C | 1.0748 | 0.3134 | 0.5199 | 0.095* | |
| C2 | 0.9964 (3) | 0.2764 (3) | 0.3627 (2) | 0.0395 (8) | |
| C3 | 0.9287 (3) | 0.3122 (3) | 0.27838 (19) | 0.0325 (7) | |
| C4 | 0.9752 (3) | 0.2621 (3) | 0.20979 (19) | 0.0310 (7) | |
| H4A | 1.0391 | 0.2015 | 0.2174 | 0.037* | |
| C5 | 0.9293 (3) | 0.2995 (3) | 0.13026 (19) | 0.0303 (7) | |
| C6 | 0.8349 (3) | 0.3941 (3) | 0.1185 (2) | 0.0328 (7) | |
| C7 | 0.7857 (3) | 0.4424 (3) | 0.18563 (19) | 0.0316 (7) | |
| H7A | 0.7229 | 0.5039 | 0.1782 | 0.038* | |
| C8 | 0.8291 (3) | 0.4000 (3) | 0.26530 (19) | 0.0323 (7) | |
| C9 | 1.0556 (4) | 0.1520 (3) | 0.0662 (2) | 0.0520 (10) | |
| H9A | 1.0762 | 0.1303 | 0.0118 | 0.078* | |
| H9B | 1.0112 | 0.0863 | 0.0896 | 0.078* | |
| H9C | 1.1368 | 0.1706 | 0.1016 | 0.078* | |
| C10 | 0.7202 (3) | 0.5334 (3) | 0.0212 (2) | 0.0368 (8) | |
| H10A | 0.7556 | 0.5999 | 0.0560 | 0.044* | |
| H10B | 0.6301 | 0.5165 | 0.0332 | 0.044* | |
| C11 | 0.7190 (3) | 0.5643 (3) | −0.0687 (2) | 0.0380 (8) | |
| H11A | 0.6879 | 0.4957 | −0.1027 | 0.046* | |
| H11B | 0.8094 | 0.5827 | −0.0796 | 0.046* | |
| C12 | 0.6288 (3) | 0.6713 (3) | −0.0931 (2) | 0.0404 (8) | |
| H12A | 0.5364 | 0.6474 | −0.0922 | 0.048* | |
| H12B | 0.6488 | 0.7343 | −0.0519 | 0.048* | |
| C13 | 0.5908 (4) | 0.6370 (3) | −0.2416 (2) | 0.0462 (9) | |
| H13A | 0.4957 | 0.6258 | −0.2401 | 0.055* | |
| H13B | 0.6340 | 0.5595 | −0.2326 | 0.055* | |
| C14 | 0.6130 (5) | 0.6835 (4) | −0.3253 (2) | 0.0601 (11) | |
| H14A | 0.5713 | 0.6294 | −0.3679 | 0.072* | |
| H14B | 0.7083 | 0.6848 | −0.3293 | 0.072* | |
| C15 | 0.5571 (4) | 0.8070 (4) | −0.3413 (2) | 0.0618 (11) | |
| H15A | 0.4602 | 0.8042 | −0.3471 | 0.074* | |
| H15B | 0.5837 | 0.8382 | −0.3928 | 0.074* | |
| C16 | 0.6085 (4) | 0.8881 (3) | −0.2698 (2) | 0.0509 (10) | |
| H16A | 0.5661 | 0.9661 | −0.2779 | 0.061* | |
| H16B | 0.7041 | 0.8991 | −0.2691 | 0.061* | |
| C17 | 0.5809 (4) | 0.8370 (3) | −0.1868 (2) | 0.0431 (9) | |
| H17A | 0.6163 | 0.8905 | −0.1421 | 0.052* | |
| H17B | 0.4851 | 0.8299 | −0.1860 | 0.052* |