| x | y | z | Uiso*/Ueq | ||
| O1 | 0.14701 (12) | 0.92970 (17) | −0.07457 (11) | 0.0202 (3) | |
| O2 | 0.15836 (12) | 0.51412 (17) | 0.17362 (12) | 0.0215 (3) | |
| H2A | 0.1147 | 0.4506 | 0.1998 | 0.032* | |
| O3 | 0.59393 (12) | 0.49859 (16) | 0.32385 (11) | 0.0178 (3) | |
| O4 | 0.59920 (14) | 0.30211 (18) | 0.21195 (12) | 0.0249 (3) | |
| O5 | 0.05304 (14) | 1.03697 (19) | 0.33979 (13) | 0.0281 (3) | |
| H5A | 0.0630 | 1.1155 | 0.3046 | 0.042* | |
| O6 | 0.09281 (15) | 0.89163 (19) | 0.52750 (12) | 0.0286 (3) | |
| O7 | 0.23735 (14) | 0.75766 (18) | 0.45318 (12) | 0.0254 (3) | |
| O8 | 0.63962 (14) | 0.8207 (2) | 0.61555 (13) | 0.0307 (4) | |
| C1 | 0.09219 (16) | 0.6289 (2) | 0.11769 (16) | 0.0174 (3) | |
| H1A | 0.0221 | 0.5819 | 0.0869 | 0.021* | |
| C2 | 0.05482 (16) | 0.7551 (2) | 0.19977 (16) | 0.0176 (3) | |
| C3 | 0.16498 (16) | 0.8467 (2) | 0.22950 (15) | 0.0157 (3) | |
| H3A | 0.2238 | 0.7719 | 0.2495 | 0.019* | |
| C4 | 0.21274 (15) | 0.9309 (2) | 0.12163 (15) | 0.0148 (3) | |
| C5 | 0.16505 (15) | 0.8578 (2) | 0.01271 (16) | 0.0168 (3) | |
| C6 | 0.16287 (16) | 0.6893 (2) | 0.01549 (16) | 0.0165 (3) | |
| H6A | 0.1268 | 0.6532 | −0.0552 | 0.020* | |
| C7 | 0.29236 (15) | 0.6434 (2) | 0.01551 (15) | 0.0160 (3) | |
| H7A | 0.2981 | 0.5369 | 0.0322 | 0.019* | |
| H7B | 0.3227 | 0.6592 | −0.0602 | 0.019* | |
| C8 | 0.36654 (15) | 0.7287 (2) | 0.10020 (15) | 0.0153 (3) | |
| C9 | 0.34658 (16) | 0.8973 (2) | 0.10259 (16) | 0.0162 (3) | |
| H9A | 0.3632 | 0.9326 | 0.0254 | 0.019* | |
| C10 | 0.43068 (17) | 0.9823 (2) | 0.18131 (17) | 0.0199 (4) | |
| H10A | 0.4973 | 1.0128 | 0.1376 | 0.024* | |
| H10B | 0.3932 | 1.0726 | 0.2086 | 0.024* | |
| C11 | 0.47154 (16) | 0.8905 (2) | 0.28303 (16) | 0.0189 (4) | |
| H11A | 0.4065 | 0.8699 | 0.3320 | 0.023* | |
| H11B | 0.5275 | 0.9485 | 0.3265 | 0.023* | |
| C12 | 0.52646 (15) | 0.7415 (2) | 0.24632 (15) | 0.0150 (3) | |
| C13 | 0.44704 (16) | 0.6598 (2) | 0.16417 (15) | 0.0152 (3) | |
| C14 | 0.46133 (16) | 0.4901 (2) | 0.15927 (15) | 0.0171 (3) | |
| H14A | 0.3891 | 0.4444 | 0.1820 | 0.021* | |
| H14B | 0.4744 | 0.4619 | 0.0806 | 0.021* | |
| C15 | 0.55661 (17) | 0.4233 (2) | 0.23106 (16) | 0.0188 (4) | |
| C16 | 0.53698 (15) | 0.6395 (2) | 0.35230 (15) | 0.0156 (3) | |
| H16A | 0.4589 | 0.6161 | 0.3783 | 0.019* | |
| C17 | 0.60331 (16) | 0.7034 (2) | 0.45044 (16) | 0.0173 (3) | |
| C18 | 0.72511 (18) | 0.7205 (3) | 0.46494 (18) | 0.0241 (4) | |
| H18A | 0.7817 | 0.6882 | 0.4150 | 0.029* | |
| C19 | 0.74236 (19) | 0.7921 (3) | 0.56442 (19) | 0.0246 (4) | |
| H19A | 0.8142 | 0.8184 | 0.5942 | 0.030* | |
| C20 | 0.55640 (19) | 0.7630 (3) | 0.54466 (18) | 0.0284 (5) | |
| H20A | 0.4778 | 0.7646 | 0.5596 | 0.034* | |
| C21 | −0.04291 (17) | 0.8461 (3) | 0.14183 (18) | 0.0234 (4) | |
| H21A | −0.1041 | 0.7793 | 0.1193 | 0.035* | |
| H21B | −0.0134 | 0.8963 | 0.0759 | 0.035* | |
| H21C | −0.0720 | 0.9192 | 0.1944 | 0.035* | |
| C22 | 0.00204 (18) | 0.6826 (2) | 0.30642 (17) | 0.0227 (4) | |
| H22A | −0.0592 | 0.6160 | 0.2839 | 0.034* | |
| H22B | −0.0280 | 0.7598 | 0.3550 | 0.034* | |
| H22C | 0.0605 | 0.6270 | 0.3468 | 0.034* | |
| C23 | 0.15457 (18) | 0.9491 (2) | 0.33581 (15) | 0.0196 (4) | |
| H23A | 0.2207 | 1.0177 | 0.3366 | 0.024* | |
| C24 | 0.1553 (2) | 0.8629 (2) | 0.44867 (17) | 0.0238 (4) | |
| C25 | 0.2369 (2) | 0.6683 (3) | 0.55726 (19) | 0.0297 (5) | |
| H25A | 0.2941 | 0.5906 | 0.5523 | 0.045* | |
| H25B | 0.1622 | 0.6236 | 0.5667 | 0.045* | |
| H25C | 0.2541 | 0.7318 | 0.6213 | 0.045* | |
| C26 | 0.19021 (17) | 1.0997 (2) | 0.11612 (16) | 0.0189 (4) | |
| H26A | 0.1087 | 1.1175 | 0.1091 | 0.028* | |
| H26B | 0.2287 | 1.1414 | 0.0513 | 0.028* | |
| H26C | 0.2190 | 1.1465 | 0.1844 | 0.028* | |
| C27 | 0.64551 (17) | 0.7674 (2) | 0.19245 (17) | 0.0207 (4) | |
| H27A | 0.6370 | 0.8298 | 0.1262 | 0.031* | |
| H27B | 0.6782 | 0.6725 | 0.1710 | 0.031* | |
| H27C | 0.6956 | 0.8161 | 0.2466 | 0.031* | |
| O1W | 0.01243 (14) | 0.81352 (19) | 0.74563 (13) | 0.0267 (3) | |
| H1W1 | 0.058 (2) | 0.838 (4) | 0.798 (2) | 0.040* | |
| H2W1 | 0.044 (2) | 0.825 (4) | 0.6819 (14) | 0.040* |