| x | y | z | Uiso*/Ueq | ||
| O1 | 0.32277 (8) | 0.13630 (8) | 0.42230 (7) | 0.0271 (2) | |
| O2 | 0.04309 (9) | 0.50429 (9) | 0.26752 (8) | 0.0372 (2) | |
| O3 | 0.02024 (7) | 0.12103 (8) | 0.39189 (7) | 0.02458 (19) | |
| O4 | 0.16813 (8) | 0.16581 (9) | 0.83857 (8) | 0.0350 (2) | |
| N1 | 0.18201 (8) | 0.32243 (9) | 0.37104 (8) | 0.0196 (2) | |
| N2 | 0.10433 (9) | 0.14479 (9) | 0.61681 (8) | 0.0222 (2) | |
| H2B | 0.0683 | 0.0660 | 0.6195 | 0.027* | |
| C1 | 0.25634 (10) | 0.22276 (11) | 0.34235 (10) | 0.0211 (2) | |
| C2 | 0.23146 (11) | 0.24120 (12) | 0.19918 (11) | 0.0258 (3) | |
| H2A | 0.3154 | 0.2315 | 0.1827 | 0.031* | |
| C3 | 0.09860 (12) | 0.16602 (13) | 0.09668 (11) | 0.0340 (3) | |
| H3A | 0.1154 | 0.1076 | 0.0330 | 0.041* | |
| H3B | 0.0487 | 0.1164 | 0.1396 | 0.041* | |
| C4 | 0.03228 (13) | 0.30239 (14) | 0.03642 (11) | 0.0357 (3) | |
| H4A | −0.0594 | 0.3172 | 0.0355 | 0.043* | |
| H4B | 0.0281 | 0.3205 | −0.0532 | 0.043* | |
| C5 | 0.15349 (12) | 0.37539 (12) | 0.15340 (11) | 0.0278 (3) | |
| H5A | 0.2019 | 0.4464 | 0.1259 | 0.033* | |
| C6 | 0.11702 (11) | 0.41346 (11) | 0.26561 (10) | 0.0240 (2) | |
| C7 | 0.15765 (10) | 0.31947 (11) | 0.49000 (10) | 0.0190 (2) | |
| H7A | 0.0905 | 0.3931 | 0.4805 | 0.023* | |
| C8 | 0.08854 (9) | 0.18701 (11) | 0.49330 (10) | 0.0188 (2) | |
| C9 | 0.17118 (10) | 0.21274 (12) | 0.73885 (10) | 0.0234 (2) | |
| C10 | 0.24295 (11) | 0.34041 (11) | 0.73556 (10) | 0.0249 (2) | |
| H10A | 0.3260 | 0.3520 | 0.8228 | 0.030* | |
| H10B | 0.1799 | 0.4172 | 0.7239 | 0.030* | |
| C11 | 0.28713 (10) | 0.34228 (11) | 0.62276 (10) | 0.0220 (2) | |
| H11A | 0.3561 | 0.2704 | 0.6369 | 0.026* | |
| H11B | 0.3300 | 0.4300 | 0.6209 | 0.026* |