| x | y | z | Uiso*/Ueq | ||
| O1 | 0.84873 (15) | 0.4571 (2) | 0.84508 (9) | 0.0662 (5) | |
| O2 | 0.73311 (16) | 0.59881 (16) | 0.68577 (9) | 0.0556 (4) | |
| C1 | 0.7327 (2) | 0.4250 (2) | 0.81963 (11) | 0.0432 (5) | |
| C2 | 0.68555 (19) | 0.3941 (2) | 0.74035 (11) | 0.0377 (5) | |
| H2A | 0.703396 | 0.297799 | 0.732533 | 0.045* | |
| C3 | 0.53461 (19) | 0.4203 (2) | 0.71377 (10) | 0.0380 (5) | |
| H3A | 0.519851 | 0.518223 | 0.718969 | 0.046* | |
| C4 | 0.4572 (2) | 0.3451 (3) | 0.76099 (11) | 0.0471 (6) | |
| H4A | 0.362962 | 0.369151 | 0.746260 | 0.056* | |
| H4B | 0.464862 | 0.247638 | 0.754221 | 0.056* | |
| C5 | 0.5064 (2) | 0.3775 (2) | 0.83834 (10) | 0.0388 (5) | |
| C6 | 0.6339 (2) | 0.4151 (2) | 0.86315 (11) | 0.0442 (5) | |
| H6A | 0.661662 | 0.436354 | 0.911083 | 0.053* | |
| C7 | 0.7682 (2) | 0.4818 (2) | 0.70074 (11) | 0.0401 (5) | |
| C8 | 0.89014 (19) | 0.4261 (2) | 0.68142 (11) | 0.0403 (5) | |
| C9 | 0.9499 (2) | 0.5025 (3) | 0.63619 (12) | 0.0532 (6) | |
| H9A | 0.912888 | 0.586024 | 0.619070 | 0.064* | |
| C10 | 1.0629 (2) | 0.4558 (3) | 0.61664 (13) | 0.0612 (7) | |
| H10A | 1.101409 | 0.507482 | 0.586302 | 0.073* | |
| C11 | 1.1189 (2) | 0.3329 (3) | 0.64180 (13) | 0.0580 (7) | |
| H11A | 1.194874 | 0.301126 | 0.628243 | 0.070* | |
| C12 | 1.0623 (2) | 0.2568 (3) | 0.68717 (13) | 0.0570 (6) | |
| H12A | 1.101121 | 0.174324 | 0.704782 | 0.068* | |
| C13 | 0.9480 (2) | 0.3026 (2) | 0.70664 (12) | 0.0486 (6) | |
| H13A | 0.909822 | 0.250122 | 0.736835 | 0.058* | |
| C14 | 0.47921 (18) | 0.3846 (2) | 0.63661 (10) | 0.0375 (5) | |
| C15 | 0.4852 (2) | 0.2530 (3) | 0.61136 (12) | 0.0515 (6) | |
| H15A | 0.529328 | 0.185343 | 0.641574 | 0.062* | |
| C16 | 0.4257 (2) | 0.2214 (3) | 0.54103 (13) | 0.0604 (7) | |
| H16A | 0.429682 | 0.132362 | 0.525007 | 0.073* | |
| C17 | 0.3615 (2) | 0.3190 (3) | 0.49526 (13) | 0.0620 (7) | |
| H17A | 0.322732 | 0.297407 | 0.448269 | 0.074* | |
| C18 | 0.3552 (3) | 0.4496 (3) | 0.51981 (13) | 0.0625 (7) | |
| H18A | 0.311330 | 0.516816 | 0.489171 | 0.075* | |
| C19 | 0.4131 (2) | 0.4825 (2) | 0.58944 (12) | 0.0491 (6) | |
| H19A | 0.407775 | 0.571668 | 0.604998 | 0.059* | |
| C20 | 0.4106 (2) | 0.3634 (2) | 0.88513 (11) | 0.0398 (5) | |
| C21 | 0.2742 (2) | 0.3877 (3) | 0.86040 (13) | 0.0550 (6) | |
| H21A | 0.241528 | 0.412364 | 0.813221 | 0.066* | |
| C22 | 0.1862 (2) | 0.3760 (3) | 0.90421 (15) | 0.0667 (8) | |
| H22A | 0.095277 | 0.393434 | 0.886588 | 0.080* | |
| C23 | 0.2324 (3) | 0.3389 (3) | 0.97356 (15) | 0.0662 (7) | |
| H23A | 0.173169 | 0.331066 | 1.003253 | 0.079* | |
| C24 | 0.3663 (3) | 0.3132 (3) | 0.99904 (14) | 0.0625 (7) | |
| H24A | 0.397718 | 0.287297 | 1.046135 | 0.075* | |
| C25 | 0.4553 (2) | 0.3253 (3) | 0.95566 (12) | 0.0516 (6) | |
| H25A | 0.545976 | 0.307812 | 0.973826 | 0.062* |