| x | y | z | Uiso*/Ueq | ||
| O1 | 0.5000 | 0.43398 (16) | 0.2500 | 0.0707 (8) | |
| C1 | 0.5000 | 0.3537 (2) | 0.2500 | 0.0510 (8) | |
| C2 | 0.47174 (14) | 0.29645 (15) | 0.3510 (3) | 0.0480 (6) | |
| O2 | 0.36310 (14) | 0.07554 (11) | 0.6941 (3) | 0.0806 (7) | |
| O3 | 0.32676 (10) | 0.18198 (11) | 0.89316 (19) | 0.0592 (5) | |
| C3 | 0.47864 (15) | 0.20225 (14) | 0.3086 (3) | 0.0512 (6) | |
| H3A | 0.4268 | 0.1760 | 0.2546 | 0.061* | |
| H3B | 0.5085 | 0.1690 | 0.4080 | 0.061* | |
| O4 | 0.33734 (12) | 0.35568 (11) | 0.8758 (2) | 0.0683 (6) | |
| C4 | 0.44589 (14) | 0.33133 (16) | 0.4587 (3) | 0.0517 (6) | |
| H4A | 0.4489 | 0.3922 | 0.4665 | 0.062* | |
| C5 | 0.41371 (14) | 0.28904 (15) | 0.5662 (3) | 0.0473 (6) | |
| C6 | 0.39179 (15) | 0.34335 (15) | 0.6677 (3) | 0.0526 (6) | |
| H6A | 0.3979 | 0.4038 | 0.6648 | 0.063* | |
| C7 | 0.36086 (14) | 0.30734 (16) | 0.7728 (3) | 0.0504 (6) | |
| C8 | 0.35313 (13) | 0.21799 (15) | 0.7816 (3) | 0.0478 (6) | |
| C9 | 0.37410 (15) | 0.16327 (15) | 0.6797 (3) | 0.0542 (6) | |
| C10 | 0.40400 (15) | 0.19887 (16) | 0.5729 (3) | 0.0555 (6) | |
| H10A | 0.4177 | 0.1620 | 0.5050 | 0.067* | |
| C11 | 0.3772 (3) | 0.01797 (19) | 0.5835 (5) | 0.1075 (13) | |
| H11A | 0.3679 | −0.0414 | 0.6071 | 0.161* | |
| H11B | 0.4309 | 0.0240 | 0.5965 | 0.161* | |
| H11C | 0.3425 | 0.0323 | 0.4718 | 0.161* | |
| C12 | 0.24333 (17) | 0.1766 (2) | 0.8306 (4) | 0.0739 (8) | |
| H12A | 0.2284 | 0.1507 | 0.9126 | 0.111* | |
| H12B | 0.2239 | 0.1410 | 0.7326 | 0.111* | |
| H12C | 0.2212 | 0.2345 | 0.8044 | 0.111* | |
| C13 | 0.3430 (2) | 0.44758 (18) | 0.8706 (4) | 0.0886 (11) | |
| H13A | 0.3249 | 0.4735 | 0.9478 | 0.133* | |
| H13B | 0.3111 | 0.4681 | 0.7611 | 0.133* | |
| H13C | 0.3969 | 0.4639 | 0.8995 | 0.133* |