| x | y | z | Uiso*/Ueq | ||
| O1 | 0.38167 (12) | 0.37232 (12) | 0.65858 (7) | 0.0230 (3) | |
| O2 | 0.41296 (12) | 0.53784 (11) | 0.46276 (6) | 0.0199 (3) | |
| O3 | 0.34305 (13) | 0.65688 (12) | 0.37900 (7) | 0.0278 (3) | |
| O4 | 0.10378 (13) | 0.37757 (11) | 0.70404 (7) | 0.0232 (3) | |
| O5 | 0.31311 (13) | 0.40633 (13) | 0.76801 (7) | 0.0239 (3) | |
| O6 | 0.53506 (12) | 0.62167 (12) | 0.58354 (7) | 0.0230 (3) | |
| O7 | 0.60240 (13) | 0.75251 (14) | 0.50554 (8) | 0.0299 (3) | |
| O8 | 0.13104 (11) | 0.65130 (11) | 0.71188 (7) | 0.0185 (3) | |
| O9 | 0.05804 (12) | 0.63399 (13) | 0.82130 (7) | 0.0266 (3) | |
| C1 | 0.29255 (16) | 0.52505 (16) | 0.48909 (9) | 0.0175 (4) | |
| H1 | 0.2496 | 0.6001 | 0.4821 | 0.021* | |
| C2 | 0.23307 (18) | 0.43133 (17) | 0.44501 (10) | 0.0232 (4) | |
| H2A | 0.2322 | 0.4557 | 0.3952 | 0.028* | |
| H2B | 0.2788 | 0.3582 | 0.4485 | 0.028* | |
| C3 | 0.10758 (18) | 0.41011 (18) | 0.46967 (10) | 0.0232 (4) | |
| H3A | 0.0705 | 0.3512 | 0.4389 | 0.028* | |
| H3B | 0.0620 | 0.4831 | 0.4649 | 0.028* | |
| C4 | 0.10019 (17) | 0.36823 (16) | 0.54617 (9) | 0.0199 (4) | |
| C5 | 0.17123 (17) | 0.45659 (15) | 0.59208 (9) | 0.0170 (4) | |
| H5 | 0.1220 | 0.5287 | 0.5925 | 0.020* | |
| C6 | 0.18088 (17) | 0.42097 (15) | 0.66877 (9) | 0.0170 (4) | |
| C7 | 0.30344 (17) | 0.44315 (16) | 0.69929 (9) | 0.0193 (4) | |
| C8 | 0.33202 (17) | 0.57276 (15) | 0.69257 (9) | 0.0174 (4) | |
| C9 | 0.32401 (16) | 0.60840 (15) | 0.61315 (9) | 0.0168 (4) | |
| H9 | 0.2514 | 0.6575 | 0.6096 | 0.020* | |
| C10 | 0.29698 (16) | 0.49793 (15) | 0.56786 (9) | 0.0169 (4) | |
| C11 | 0.42551 (17) | 0.68795 (16) | 0.59020 (10) | 0.0205 (4) | |
| H11 | 0.4056 | 0.7232 | 0.5437 | 0.025* | |
| C12 | 0.44686 (19) | 0.78558 (17) | 0.64350 (10) | 0.0242 (4) | |
| H12A | 0.3891 | 0.8486 | 0.6350 | 0.029* | |
| H12B | 0.5268 | 0.8180 | 0.6360 | 0.029* | |
| C13 | 0.43596 (18) | 0.74467 (19) | 0.72063 (10) | 0.0249 (4) | |
| H13 | 0.4940 | 0.7854 | 0.7516 | 0.030* | |
| C14 | 0.45021 (17) | 0.61168 (18) | 0.72499 (9) | 0.0228 (4) | |
| H14A | 0.4585 | 0.5849 | 0.7741 | 0.027* | |
| H14B | 0.5184 | 0.5842 | 0.6971 | 0.027* | |
| C15 | 0.24973 (16) | 0.64528 (17) | 0.73956 (10) | 0.0189 (4) | |
| H15 | 0.2465 | 0.6081 | 0.7869 | 0.023* | |
| C16 | 0.31041 (19) | 0.76122 (18) | 0.74652 (10) | 0.0247 (4) | |
| C17 | 0.2620 (2) | 0.8570 (2) | 0.77153 (13) | 0.0365 (5) | |
| H17A | 0.1823 | 0.8563 | 0.7870 | 0.044* | |
| H17B | 0.3069 | 0.9266 | 0.7741 | 0.044* | |
| C18 | −0.03029 (17) | 0.37090 (18) | 0.56763 (10) | 0.0251 (4) | |
| H18A | −0.0771 | 0.3276 | 0.5332 | 0.030* | |
| H18B | −0.0577 | 0.4516 | 0.5694 | 0.030* | |
| H18C | −0.0394 | 0.3352 | 0.6140 | 0.030* | |
| C19 | 0.14350 (18) | 0.24192 (16) | 0.55248 (11) | 0.0254 (4) | |
| H19A | 0.0879 | 0.1901 | 0.5286 | 0.031* | |
| H19B | 0.1486 | 0.2204 | 0.6021 | 0.031* | |
| H19C | 0.2216 | 0.2349 | 0.5308 | 0.031* | |
| C20 | 0.38806 (17) | 0.40401 (16) | 0.58546 (9) | 0.0197 (4) | |
| H20A | 0.3734 | 0.3345 | 0.5561 | 0.024* | |
| H20B | 0.4682 | 0.4332 | 0.5746 | 0.024* | |
| C21 | 0.42336 (18) | 0.60148 (16) | 0.40372 (9) | 0.0215 (4) | |
| C22 | 0.54572 (18) | 0.59762 (19) | 0.37348 (10) | 0.0269 (4) | |
| H22A | 0.5877 | 0.6694 | 0.3854 | 0.032* | |
| H22B | 0.5410 | 0.5900 | 0.3224 | 0.032* | |
| H22C | 0.5884 | 0.5309 | 0.3929 | 0.032* | |
| C23 | 0.61675 (18) | 0.66545 (18) | 0.54004 (10) | 0.0257 (4) | |
| C24 | 0.72644 (19) | 0.5931 (2) | 0.54079 (13) | 0.0367 (5) | |
| H24A | 0.7804 | 0.6225 | 0.5768 | 0.044* | |
| H24B | 0.7649 | 0.5973 | 0.4948 | 0.044* | |
| H24C | 0.7059 | 0.5122 | 0.5512 | 0.044* | |
| C25 | 0.04182 (17) | 0.63722 (15) | 0.75910 (10) | 0.0196 (4) | |
| C26 | −0.07351 (17) | 0.62392 (18) | 0.72259 (11) | 0.0241 (4) | |
| H26A | −0.1368 | 0.6174 | 0.7574 | 0.029* | |
| H26B | −0.0719 | 0.5537 | 0.6935 | 0.029* | |
| H26C | −0.0877 | 0.6919 | 0.6928 | 0.029* | |
| H5O | 0.247 (3) | 0.370 (3) | 0.7794 (16) | 0.058 (10)* |