| x | y | z | Uiso*/Ueq | ||
| O1 | 0.22678 (13) | −0.12255 (2) | 0.64011 (11) | 0.01788 (14) | |
| O2 | 1.16788 (13) | 0.04531 (2) | 0.73546 (11) | 0.01926 (15) | |
| O3 | 1.37772 (13) | 0.10727 (2) | 0.82954 (12) | 0.01960 (15) | |
| H1 | 1.3290 | 0.0824 | 0.7790 | 0.029* | |
| C1 | 0.1804 (2) | −0.21718 (3) | 0.69912 (16) | 0.0233 (2) | |
| H1A | 0.3438 | −0.2209 | 0.7668 | 0.028* | |
| C2 | 0.0347 (3) | −0.24325 (3) | 0.71398 (18) | 0.0297 (3) | |
| H2A | 0.1013 | −0.2641 | 0.7926 | 0.036* | |
| C3 | −0.2084 (2) | −0.23818 (3) | 0.61239 (18) | 0.0283 (2) | |
| H3A | −0.3055 | −0.2557 | 0.6219 | 0.034* | |
| C4 | −0.3076 (2) | −0.20672 (3) | 0.49557 (17) | 0.0238 (2) | |
| H4A | −0.4713 | −0.2033 | 0.4264 | 0.029* | |
| C5 | −0.16259 (19) | −0.18037 (3) | 0.48208 (15) | 0.01870 (18) | |
| H5A | −0.2296 | −0.1593 | 0.4053 | 0.022* | |
| C6 | 0.08311 (18) | −0.18549 (3) | 0.58347 (14) | 0.01668 (17) | |
| C7 | 0.24046 (18) | −0.15803 (3) | 0.56323 (14) | 0.01653 (17) | |
| H7A | 0.4030 | −0.1670 | 0.6331 | 0.020* | |
| H7B | 0.1891 | −0.1553 | 0.4282 | 0.020* | |
| C8 | 0.37550 (16) | −0.09508 (3) | 0.64855 (13) | 0.01453 (16) | |
| C9 | 0.53008 (17) | −0.09903 (3) | 0.58253 (14) | 0.01643 (17) | |
| H9A | 0.5357 | −0.1213 | 0.5262 | 0.020* | |
| C10 | 0.67596 (17) | −0.06915 (3) | 0.60209 (14) | 0.01585 (17) | |
| H10A | 0.7794 | −0.0719 | 0.5585 | 0.019* | |
| C11 | 0.67167 (16) | −0.03522 (3) | 0.68526 (13) | 0.01424 (16) | |
| C12 | 0.51140 (17) | −0.03170 (3) | 0.74868 (14) | 0.01541 (17) | |
| H12A | 0.5032 | −0.0093 | 0.8028 | 0.018* | |
| C13 | 0.36650 (17) | −0.06120 (3) | 0.73120 (14) | 0.01546 (17) | |
| H13A | 0.2626 | −0.0586 | 0.7744 | 0.019* | |
| C14 | 0.83060 (17) | −0.00553 (3) | 0.70116 (13) | 0.01512 (17) | |
| H14A | 0.9183 | −0.0100 | 0.6443 | 0.018* | |
| C15 | 0.86482 (17) | 0.02778 (3) | 0.78915 (14) | 0.01564 (17) | |
| H15A | 0.7793 | 0.0338 | 0.8463 | 0.019* | |
| C16 | 1.03580 (16) | 0.05459 (3) | 0.79541 (13) | 0.01431 (16) | |
| C17 | 1.05437 (16) | 0.09259 (3) | 0.87343 (13) | 0.01351 (16) | |
| C18 | 0.90277 (17) | 0.10566 (3) | 0.93231 (14) | 0.01700 (17) | |
| H18A | 0.7872 | 0.0898 | 0.9246 | 0.020* | |
| C19 | 0.92093 (19) | 0.14160 (3) | 1.00144 (15) | 0.02028 (19) | |
| H19A | 0.8178 | 0.1497 | 1.0388 | 0.024* | |
| C20 | 1.09498 (19) | 0.16556 (3) | 1.01480 (15) | 0.01988 (19) | |
| H20A | 1.1082 | 0.1897 | 1.0618 | 0.024* | |
| C21 | 1.24825 (18) | 0.15361 (3) | 0.95848 (14) | 0.01802 (18) | |
| H21A | 1.3642 | 0.1697 | 0.9682 | 0.022* | |
| C22 | 1.22862 (16) | 0.11736 (3) | 0.88693 (13) | 0.01474 (17) |