| x | y | z | Uiso*/Ueq | ||
| O | 0.13493 (10) | 0.15448 (4) | 0.67183 (4) | 0.01423 (15) | |
| H01 | 0.053 (3) | 0.1864 (10) | 0.6540 (9) | 0.036 (5)* | |
| C1 | 0.24115 (17) | 0.31692 (6) | 0.44354 (6) | 0.0200 (2) | |
| H1 | 0.2319 | 0.2716 | 0.4197 | 0.024* | |
| C2 | 0.2079 (2) | 0.38281 (7) | 0.40623 (6) | 0.0265 (3) | |
| H2 | 0.1741 | 0.3809 | 0.3569 | 0.032* | |
| C3 | 0.2226 (2) | 0.44958 (7) | 0.43856 (7) | 0.0282 (3) | |
| H3 | 0.2022 | 0.4926 | 0.4113 | 0.034* | |
| C3A | 0.26827 (18) | 0.45465 (6) | 0.51240 (6) | 0.0211 (2) | |
| C4 | 0.2812 (2) | 0.51906 (6) | 0.55328 (7) | 0.0267 (3) | |
| H4 | 0.2648 | 0.5651 | 0.5309 | 0.032* | |
| C5 | 0.31712 (18) | 0.51523 (6) | 0.62491 (7) | 0.0233 (2) | |
| H5 | 0.3255 | 0.5591 | 0.6511 | 0.028* | |
| C6 | 0.34231 (15) | 0.44817 (6) | 0.66134 (6) | 0.0168 (2) | |
| H6 | 0.3655 | 0.4473 | 0.7111 | 0.020* | |
| C6A | 0.33272 (14) | 0.38416 (5) | 0.62358 (5) | 0.01327 (19) | |
| C6B | 0.33853 (14) | 0.30597 (5) | 0.63970 (5) | 0.01192 (18) | |
| C6A1 | 0.29829 (15) | 0.38892 (6) | 0.54897 (5) | 0.0151 (2) | |
| C7 | 0.34110 (14) | 0.25807 (5) | 0.69336 (5) | 0.01173 (18) | |
| C8 | 0.31266 (13) | 0.18120 (5) | 0.66124 (5) | 0.01113 (18) | |
| C9 | 0.31279 (14) | 0.19389 (5) | 0.58200 (5) | 0.01183 (18) | |
| C9A | 0.31558 (14) | 0.26635 (5) | 0.57176 (5) | 0.01246 (18) | |
| C9B | 0.28743 (15) | 0.31995 (6) | 0.51537 (5) | 0.01469 (19) | |
| C10 | 0.31073 (14) | 0.13514 (6) | 0.53058 (5) | 0.01317 (19) | |
| C11 | 0.40373 (15) | 0.14418 (6) | 0.47211 (5) | 0.0160 (2) | |
| H11 | 0.4617 | 0.1892 | 0.4653 | 0.019* | |
| C12 | 0.41254 (16) | 0.08846 (7) | 0.42400 (6) | 0.0201 (2) | |
| H12 | 0.4764 | 0.0956 | 0.3848 | 0.024* | |
| C13 | 0.32818 (17) | 0.02248 (7) | 0.43315 (6) | 0.0217 (2) | |
| H13 | 0.3346 | −0.0158 | 0.4004 | 0.026* | |
| C14 | 0.23426 (16) | 0.01256 (6) | 0.49042 (6) | 0.0197 (2) | |
| H14 | 0.1755 | −0.0325 | 0.4965 | 0.024* | |
| C15 | 0.22550 (15) | 0.06821 (6) | 0.53901 (6) | 0.0164 (2) | |
| H15 | 0.1614 | 0.0607 | 0.5781 | 0.020* | |
| C16 | 0.34884 (14) | 0.27215 (6) | 0.76866 (5) | 0.01294 (19) | |
| C17 | 0.26048 (16) | 0.22669 (6) | 0.81206 (6) | 0.0170 (2) | |
| H17 | 0.1996 | 0.1842 | 0.7931 | 0.020* | |
| C18 | 0.26098 (17) | 0.24311 (7) | 0.88270 (6) | 0.0218 (2) | |
| H18 | 0.1990 | 0.2121 | 0.9113 | 0.026* | |
| C19 | 0.35097 (18) | 0.30421 (7) | 0.91169 (6) | 0.0230 (2) | |
| H19 | 0.3495 | 0.3155 | 0.9598 | 0.028* | |
| C20 | 0.44350 (16) | 0.34891 (6) | 0.86992 (6) | 0.0201 (2) | |
| H20 | 0.5069 | 0.3905 | 0.8896 | 0.024* | |
| C21 | 0.44323 (15) | 0.33267 (6) | 0.79935 (6) | 0.0158 (2) | |
| H21 | 0.5082 | 0.3632 | 0.7714 | 0.019* | |
| C22 | 0.45086 (14) | 0.12448 (5) | 0.69252 (5) | 0.01134 (18) | |
| C23 | 0.64062 (14) | 0.13629 (5) | 0.69892 (5) | 0.01170 (18) | |
| C24 | 0.75989 (14) | 0.08196 (6) | 0.72787 (5) | 0.01409 (19) | |
| H24 | 0.8879 | 0.0901 | 0.7323 | 0.017* | |
| C25 | 0.69485 (15) | 0.01641 (6) | 0.75031 (6) | 0.0156 (2) | |
| H25 | 0.7775 | −0.0202 | 0.7694 | 0.019* | |
| C26 | 0.50835 (15) | 0.00505 (6) | 0.74447 (6) | 0.0159 (2) | |
| H26 | 0.4624 | −0.0394 | 0.7602 | 0.019* | |
| C27 | 0.38801 (14) | 0.05834 (6) | 0.71575 (5) | 0.01441 (19) | |
| H27 | 0.2602 | 0.0496 | 0.7118 | 0.017* | |
| C28 | 0.72295 (13) | 0.20575 (5) | 0.67853 (5) | 0.01229 (18) | |
| C29 | 0.74001 (14) | 0.22183 (6) | 0.60887 (6) | 0.0151 (2) | |
| H29 | 0.6963 | 0.1884 | 0.5729 | 0.018* | |
| C30 | 0.82100 (15) | 0.28686 (6) | 0.59174 (6) | 0.0185 (2) | |
| H30 | 0.8314 | 0.2978 | 0.5442 | 0.022* | |
| C31 | 0.88645 (15) | 0.33565 (6) | 0.64425 (6) | 0.0198 (2) | |
| H31 | 0.9391 | 0.3804 | 0.6326 | 0.024* | |
| C32 | 0.87449 (16) | 0.31872 (6) | 0.71380 (6) | 0.0190 (2) | |
| H32 | 0.9217 | 0.3515 | 0.7498 | 0.023* | |
| C33 | 0.79400 (15) | 0.25429 (6) | 0.73091 (6) | 0.0153 (2) | |
| H33 | 0.7871 | 0.2430 | 0.7787 | 0.018* |