| x | y | z | Uiso*/Ueq | ||
| O1 | 0.17228 (11) | 0.0965 (3) | 0.33490 (6) | 0.0194 (4) | |
| O2 | 0.02175 (11) | 0.0646 (3) | 0.31441 (6) | 0.0205 (4) | |
| O3 | −0.03139 (11) | 0.0282 (3) | 0.22594 (6) | 0.0225 (4) | |
| O4 | 0.09157 (11) | 0.0249 (3) | 0.16058 (6) | 0.0239 (4) | |
| O5 | 0.23885 (11) | 0.0985 (3) | 0.18147 (6) | 0.0226 (4) | |
| O6 | 0.29382 (11) | 0.1294 (3) | 0.26846 (6) | 0.0193 (4) | |
| C1 | 0.11872 (16) | 0.1717 (4) | 0.36375 (8) | 0.0179 (5) | |
| C2 | 0.13993 (16) | 0.2525 (4) | 0.40216 (8) | 0.0197 (5) | |
| H2A | 0.1944 | 0.2613 | 0.4099 | 0.024* | |
| C3 | 0.07934 (18) | 0.3210 (4) | 0.42944 (8) | 0.0220 (5) | |
| H3A | 0.0936 | 0.3756 | 0.4553 | 0.026* | |
| C4 | −0.00162 (18) | 0.3077 (4) | 0.41795 (9) | 0.0233 (6) | |
| H4A | −0.0418 | 0.3546 | 0.4360 | 0.028* | |
| C5 | −0.02333 (17) | 0.2239 (4) | 0.37928 (8) | 0.0208 (5) | |
| H5A | −0.0780 | 0.2141 | 0.3718 | 0.025* | |
| C6 | 0.03588 (16) | 0.1556 (4) | 0.35220 (8) | 0.0194 (5) | |
| C7 | −0.06112 (16) | 0.0602 (4) | 0.30033 (9) | 0.0219 (5) | |
| H7A | −0.0794 | 0.1867 | 0.2934 | 0.026* | |
| H7B | −0.0958 | 0.0107 | 0.3227 | 0.026* | |
| C8 | −0.06605 (16) | −0.0636 (4) | 0.26173 (8) | 0.0230 (6) | |
| H8A | −0.0373 | −0.1808 | 0.2671 | 0.028* | |
| H8B | −0.1226 | −0.0938 | 0.2559 | 0.028* | |
| C9 | −0.02913 (17) | −0.0983 (5) | 0.19033 (9) | 0.0260 (6) | |
| H9A | −0.0838 | −0.1413 | 0.1838 | 0.031* | |
| H9B | 0.0038 | −0.2077 | 0.1973 | 0.031* | |
| C10 | 0.00626 (17) | 0.0008 (5) | 0.15248 (9) | 0.0264 (6) | |
| H10A | −0.0019 | −0.0738 | 0.1269 | 0.032* | |
| H10B | −0.0197 | 0.1225 | 0.1485 | 0.032* | |
| C11 | 0.13815 (17) | 0.1008 (4) | 0.12882 (8) | 0.0208 (5) | |
| C12 | 0.11157 (18) | 0.1340 (4) | 0.08740 (9) | 0.0247 (6) | |
| H12A | 0.0577 | 0.1105 | 0.0799 | 0.030* | |
| C13 | 0.16674 (19) | 0.2032 (4) | 0.05716 (9) | 0.0278 (6) | |
| H13A | 0.1496 | 0.2247 | 0.0294 | 0.033* | |
| C14 | 0.24573 (19) | 0.2392 (4) | 0.06832 (9) | 0.0277 (6) | |
| H14A | 0.2819 | 0.2846 | 0.0480 | 0.033* | |
| C15 | 0.27260 (18) | 0.2088 (4) | 0.10966 (9) | 0.0243 (6) | |
| H15A | 0.3263 | 0.2346 | 0.1170 | 0.029* | |
| C16 | 0.21896 (18) | 0.1396 (4) | 0.14004 (8) | 0.0217 (5) | |
| C17 | 0.32251 (16) | 0.1243 (4) | 0.19333 (9) | 0.0234 (6) | |
| H17A | 0.3351 | 0.2577 | 0.1955 | 0.028* | |
| H17B | 0.3580 | 0.0686 | 0.1721 | 0.028* | |
| C18 | 0.33476 (16) | 0.0296 (4) | 0.23549 (9) | 0.0230 (6) | |
| H18A | 0.3142 | −0.0986 | 0.2341 | 0.028* | |
| H18B | 0.3925 | 0.0238 | 0.2419 | 0.028* | |
| C19 | 0.30305 (16) | 0.0303 (4) | 0.30759 (8) | 0.0201 (5) | |
| H19A | 0.3603 | 0.0237 | 0.3150 | 0.024* | |
| H19B | 0.2829 | −0.0977 | 0.3044 | 0.024* | |
| C20 | 0.25708 (15) | 0.1275 (4) | 0.34246 (8) | 0.0200 (5) | |
| H20A | 0.2726 | 0.0762 | 0.3699 | 0.024* | |
| H20B | 0.2690 | 0.2616 | 0.3423 | 0.024* | |
| O7 | 0.04207 (12) | 0.5129 (3) | 0.14168 (6) | 0.0255 (4) | |
| H1O7 | 0.0768 | 0.5063 | 0.1676 | 0.038* | |
| O8 | −0.08444 (13) | 0.6214 (3) | 0.09050 (7) | 0.0345 (5) | |
| O9 | −0.05274 (14) | 0.4429 (4) | 0.03674 (7) | 0.0388 (6) | |
| O10 | 0.18091 (15) | 0.7752 (5) | −0.03288 (7) | 0.0483 (7) | |
| O11 | 0.28256 (15) | 0.8540 (4) | 0.00640 (8) | 0.0461 (7) | |
| O12 | 0.28468 (13) | 0.6902 (4) | 0.15276 (8) | 0.0399 (6) | |
| O13 | 0.18305 (14) | 0.5543 (4) | 0.18259 (7) | 0.0398 (6) | |
| N1 | −0.03549 (14) | 0.5511 (4) | 0.06579 (8) | 0.0251 (5) | |
| N2 | 0.21475 (14) | 0.7882 (4) | 0.00136 (8) | 0.0273 (5) | |
| N3 | 0.21571 (15) | 0.6291 (3) | 0.15208 (8) | 0.0264 (5) | |
| C21 | 0.08740 (17) | 0.5840 (4) | 0.11077 (8) | 0.0219 (5) | |
| C22 | 0.05087 (16) | 0.6039 (4) | 0.07059 (9) | 0.0212 (5) | |
| C23 | 0.09073 (16) | 0.6653 (4) | 0.03478 (9) | 0.0215 (5) | |
| H23A | 0.0646 | 0.6701 | 0.0085 | 0.026* | |
| C24 | 0.17102 (16) | 0.7197 (4) | 0.03915 (9) | 0.0229 (5) | |
| C25 | 0.21134 (16) | 0.7102 (4) | 0.07728 (9) | 0.0228 (6) | |
| H25A | 0.2653 | 0.7486 | 0.0795 | 0.027* | |
| C26 | 0.16965 (17) | 0.6419 (4) | 0.11252 (9) | 0.0223 (5) | |
| O14 | 0.20351 (12) | 0.6284 (3) | 0.35095 (6) | 0.0259 (4) | |
| H14B | 0.1775 | 0.5883 | 0.3321 | 0.039* | |
| O15 | 0.32541 (13) | 0.5815 (4) | 0.40398 (8) | 0.0403 (6) | |
| O16 | 0.33764 (14) | 0.8326 (4) | 0.44252 (8) | 0.0440 (6) | |
| O17 | 0.09655 (17) | 1.0026 (4) | 0.52185 (7) | 0.0429 (6) | |
| O18 | −0.02186 (15) | 0.9577 (3) | 0.49381 (8) | 0.0367 (5) | |
| O19 | −0.04855 (12) | 0.6963 (3) | 0.35674 (7) | 0.0290 (5) | |
| O20 | 0.05487 (13) | 0.5990 (3) | 0.32031 (6) | 0.0302 (5) | |
| N4 | 0.29744 (15) | 0.7191 (4) | 0.42194 (8) | 0.0304 (6) | |
| N5 | 0.05197 (17) | 0.9451 (4) | 0.49329 (8) | 0.0299 (6) | |
| N6 | 0.02454 (15) | 0.6709 (3) | 0.35237 (8) | 0.0241 (5) | |
| C27 | 0.16382 (16) | 0.6979 (4) | 0.38383 (8) | 0.0195 (5) | |
| C28 | 0.20853 (16) | 0.7523 (4) | 0.42021 (9) | 0.0222 (5) | |
| C29 | 0.17357 (18) | 0.8335 (4) | 0.45523 (9) | 0.0245 (6) | |
| H29A | 0.2055 | 0.8720 | 0.4781 | 0.029* | |
| C30 | 0.09002 (17) | 0.8576 (4) | 0.45611 (8) | 0.0216 (5) | |
| C31 | 0.04172 (17) | 0.8047 (4) | 0.42235 (9) | 0.0206 (5) | |
| H31A | −0.0145 | 0.8201 | 0.4233 | 0.025* | |
| C32 | 0.07929 (16) | 0.7278 (4) | 0.38689 (8) | 0.0199 (5) | |
| O1W | 0.18431 (15) | 0.4638 (4) | 0.27295 (7) | 0.0412 (6) | |
| H1W1 | 0.2163 | 0.3723 | 0.2656 | 0.062* | |
| H2W1 | 0.1914 | 0.5915 | 0.2655 | 0.062* | |
| O2W | 0.14735 (14) | 0.8507 (3) | 0.24985 (8) | 0.0364 (5) | |
| H1W2 | 0.1246 | 0.9207 | 0.2683 | 0.055* | |
| H2W2 | 0.1497 | 0.9124 | 0.2267 | 0.055* | |
| O3W | 0.04390 (14) | 0.3916 (3) | 0.22039 (7) | 0.0332 (5) | |
| H1W3 | 0.0251 | 0.2805 | 0.2233 | 0.050* | |
| H2W3 | 0.0825 | 0.4299 | 0.2411 | 0.050* |