| x | y | z | Uiso*/Ueq | ||
| O1 | 0.12002 (5) | 0.68767 (10) | 0.34643 (6) | 0.0281 (2) | |
| O2 | 0.39969 (6) | 0.75816 (11) | 0.64285 (6) | 0.0345 (3) | |
| O3 | 0.25635 (6) | 0.44822 (11) | 0.04549 (6) | 0.0378 (3) | |
| N1 | −0.12627 (9) | 0.69465 (18) | 0.39894 (12) | 0.0612 (5) | |
| N2 | 0.02878 (9) | 0.99105 (17) | 0.32599 (10) | 0.0516 (4) | |
| N3 | −0.05524 (8) | 0.37366 (16) | 0.41384 (10) | 0.0507 (4) | |
| C1 | −0.07014 (10) | 0.71929 (18) | 0.38148 (11) | 0.0423 (4) | |
| C2 | 0.00032 (8) | 0.74932 (16) | 0.36127 (9) | 0.0325 (3) | |
| C3 | 0.01570 (9) | 0.88387 (18) | 0.34204 (10) | 0.0374 (4) | |
| C4 | 0.12121 (8) | 0.46134 (15) | 0.37889 (9) | 0.0279 (3) | |
| C5 | 0.17157 (8) | 0.57042 (14) | 0.35864 (9) | 0.0259 (3) | |
| C6 | 0.05397 (8) | 0.65399 (15) | 0.36280 (9) | 0.0277 (3) | |
| C7 | 0.05349 (8) | 0.51294 (15) | 0.38106 (9) | 0.0285 (3) | |
| C8 | −0.00822 (9) | 0.43825 (16) | 0.39840 (10) | 0.0350 (4) | |
| C9 | 0.14590 (10) | 0.32107 (15) | 0.39324 (11) | 0.0385 (4) | |
| H9A | 0.1042 | 0.2675 | 0.4045 | 0.058* | |
| H9B | 0.1895 | 0.3157 | 0.4433 | 0.058* | |
| H9C | 0.1603 | 0.2873 | 0.3414 | 0.058* | |
| C10 | 0.23631 (8) | 0.60639 (14) | 0.43524 (9) | 0.0256 (3) | |
| C11 | 0.30259 (8) | 0.66571 (15) | 0.42418 (9) | 0.0290 (3) | |
| H11 | 0.3107 | 0.6735 | 0.3673 | 0.035* | |
| C12 | 0.35666 (8) | 0.71334 (15) | 0.49400 (9) | 0.0305 (3) | |
| H12 | 0.4020 | 0.7517 | 0.4852 | 0.037* | |
| C13 | 0.34456 (8) | 0.70514 (15) | 0.57738 (9) | 0.0290 (3) | |
| C14 | 0.27911 (8) | 0.64498 (15) | 0.58974 (9) | 0.0306 (3) | |
| H14 | 0.2708 | 0.6379 | 0.6465 | 0.037* | |
| C15 | 0.22617 (8) | 0.59547 (15) | 0.51933 (9) | 0.0293 (3) | |
| H15 | 0.1820 | 0.5531 | 0.5285 | 0.035* | |
| C16 | 0.38713 (9) | 0.74530 (18) | 0.72893 (9) | 0.0399 (4) | |
| H16A | 0.3792 | 0.6507 | 0.7413 | 0.048* | |
| H16B | 0.3410 | 0.7951 | 0.7326 | 0.048* | |
| C17 | 0.45409 (9) | 0.79826 (16) | 0.79476 (9) | 0.0332 (4) | |
| C18 | 0.51398 (10) | 0.71623 (18) | 0.83300 (10) | 0.0405 (4) | |
| H18 | 0.5142 | 0.6262 | 0.8152 | 0.049* | |
| C19 | 0.57374 (10) | 0.76491 (19) | 0.89730 (11) | 0.0444 (4) | |
| H19 | 0.6151 | 0.7087 | 0.9226 | 0.053* | |
| C20 | 0.57305 (10) | 0.89412 (19) | 0.92428 (11) | 0.0432 (4) | |
| H20 | 0.6135 | 0.9268 | 0.9690 | 0.052* | |
| C21 | 0.51405 (9) | 0.97639 (19) | 0.88694 (11) | 0.0441 (4) | |
| H21 | 0.5137 | 1.0660 | 0.9055 | 0.053* | |
| C22 | 0.45512 (9) | 0.92836 (17) | 0.82220 (11) | 0.0386 (4) | |
| H22 | 0.4146 | 0.9859 | 0.7962 | 0.046* | |
| C23 | 0.19339 (8) | 0.54421 (14) | 0.27323 (9) | 0.0258 (3) | |
| C24 | 0.15600 (8) | 0.60416 (15) | 0.19629 (9) | 0.0285 (3) | |
| H24 | 0.1167 | 0.6662 | 0.1968 | 0.034* | |
| C25 | 0.17488 (8) | 0.57509 (15) | 0.11830 (9) | 0.0305 (3) | |
| H25 | 0.1488 | 0.6172 | 0.0661 | 0.037* | |
| C26 | 0.23175 (8) | 0.48458 (15) | 0.11714 (9) | 0.0288 (3) | |
| C27 | 0.26916 (8) | 0.42278 (15) | 0.19397 (9) | 0.0306 (3) | |
| H27 | 0.3078 | 0.3596 | 0.1932 | 0.037* | |
| C28 | 0.25050 (8) | 0.45259 (15) | 0.27101 (9) | 0.0292 (3) | |
| H28 | 0.2767 | 0.4104 | 0.3232 | 0.035* | |
| C29 | 0.22598 (9) | 0.51569 (16) | −0.03469 (9) | 0.0341 (4) | |
| H29A | 0.2287 | 0.6130 | −0.0258 | 0.041* | |
| H29B | 0.1723 | 0.4905 | −0.0581 | 0.041* | |
| C30 | 0.27319 (10) | 0.47451 (15) | −0.09672 (10) | 0.0356 (4) | |
| C31 | 0.35127 (10) | 0.46188 (17) | −0.06759 (11) | 0.0431 (4) | |
| H31 | 0.3750 | 0.4812 | −0.0087 | 0.052* | |
| C32 | 0.39502 (12) | 0.42104 (19) | −0.12404 (13) | 0.0551 (5) | |
| H32 | 0.4483 | 0.4109 | −0.1035 | 0.066* | |
| C33 | 0.36105 (14) | 0.39554 (19) | −0.20918 (14) | 0.0607 (6) | |
| H33 | 0.3909 | 0.3671 | −0.2476 | 0.073* | |
| C34 | 0.28422 (15) | 0.41071 (18) | −0.23958 (12) | 0.0569 (6) | |
| H34 | 0.2612 | 0.3942 | −0.2991 | 0.068* | |
| C35 | 0.23988 (12) | 0.45034 (16) | −0.18336 (10) | 0.0447 (4) | |
| H35 | 0.1867 | 0.4608 | −0.2046 | 0.054* |