| x | y | z | Uiso*/Ueq | ||
| O1 | 0.16772 (13) | 0.30000 (11) | −0.13861 (10) | 0.0679 (3) | |
| O2 | 0.43323 (13) | −0.41373 (11) | 0.37191 (11) | 0.0644 (3) | |
| O3 | 0.37319 (15) | −0.32210 (11) | 0.19276 (10) | 0.0681 (3) | |
| C1 | 0.66751 (15) | −0.03177 (14) | 0.42278 (11) | 0.0459 (3) | |
| H1A | 0.6795 | 0.0439 | 0.3861 | 0.055* | |
| C2 | 0.76064 (15) | −0.00671 (14) | 0.53313 (11) | 0.0485 (3) | |
| C3 | 0.73915 (17) | −0.12245 (17) | 0.58579 (13) | 0.0552 (3) | |
| H3A | 0.8003 | −0.1083 | 0.6599 | 0.066* | |
| C4 | 0.63119 (17) | −0.25623 (16) | 0.53216 (13) | 0.0561 (3) | |
| H4A | 0.6195 | −0.3308 | 0.5700 | 0.067* | |
| C5 | 0.53927 (15) | −0.28026 (14) | 0.42114 (12) | 0.0475 (3) | |
| C6 | 0.55590 (14) | −0.16674 (13) | 0.36425 (10) | 0.0428 (2) | |
| C7 | 0.45402 (16) | −0.19356 (14) | 0.24783 (11) | 0.0475 (3) | |
| C8 | 0.44225 (16) | −0.07006 (14) | 0.19893 (11) | 0.0484 (3) | |
| H8A | 0.5083 | 0.0245 | 0.2364 | 0.058* | |
| C9 | 0.33780 (17) | −0.09225 (15) | 0.10131 (12) | 0.0526 (3) | |
| H9A | 0.2805 | −0.1906 | 0.0646 | 0.063* | |
| C10 | 0.30100 (16) | 0.01655 (14) | 0.04420 (11) | 0.0490 (3) | |
| C11 | 0.1932 (2) | −0.03475 (16) | −0.06343 (15) | 0.0703 (5) | |
| H11A | 0.1479 | −0.1369 | −0.0963 | 0.084* | |
| C12 | 0.1525 (2) | 0.06119 (17) | −0.12187 (15) | 0.0732 (5) | |
| H12A | 0.0811 | 0.0237 | −0.1939 | 0.088* | |
| C13 | 0.21741 (16) | 0.21433 (14) | −0.07401 (12) | 0.0511 (3) | |
| C14 | 0.32657 (17) | 0.26857 (15) | 0.03205 (12) | 0.0536 (3) | |
| H14A | 0.3720 | 0.3708 | 0.0644 | 0.064* | |
| C15 | 0.36739 (17) | 0.16958 (15) | 0.08932 (12) | 0.0537 (3) | |
| H15A | 0.4413 | 0.2066 | 0.1600 | 0.064* | |
| C16 | 0.24447 (19) | 0.45417 (15) | −0.10512 (15) | 0.0644 (4) | |
| H16A | 0.3565 | 0.4657 | −0.1101 | 0.077* | |
| H16B | 0.2321 | 0.5047 | −0.0218 | 0.077* | |
| C17 | 0.17020 (16) | 0.52033 (13) | −0.19193 (13) | 0.0526 (3) | |
| C18 | 0.01997 (18) | 0.54490 (19) | −0.18521 (17) | 0.0677 (4) | |
| H18A | −0.0364 | 0.5200 | −0.1259 | 0.081* | |
| C19 | −0.04746 (19) | 0.60627 (19) | −0.26593 (18) | 0.0711 (4) | |
| H19A | −0.1485 | 0.6225 | −0.2604 | 0.085* | |
| C20 | 0.0337 (2) | 0.64284 (18) | −0.35342 (15) | 0.0685 (4) | |
| H20A | −0.0119 | 0.6837 | −0.4077 | 0.082* | |
| C21 | 0.1825 (2) | 0.6194 (2) | −0.36131 (15) | 0.0724 (4) | |
| H21A | 0.2380 | 0.6446 | −0.4209 | 0.087* | |
| C22 | 0.25088 (19) | 0.55839 (17) | −0.28101 (14) | 0.0615 (4) | |
| H22A | 0.3521 | 0.5429 | −0.2871 | 0.074* | |
| C23 | 0.87881 (19) | 0.13954 (18) | 0.59510 (15) | 0.0658 (4) | |
| H23A | 0.8420 | 0.2194 | 0.5759 | 0.099* | |
| H23B | 0.9787 | 0.1346 | 0.5670 | 0.099* | |
| H23C | 0.8911 | 0.1579 | 0.6820 | 0.099* | |
| H1O2 | 0.392 (3) | −0.406 (3) | 0.298 (2) | 0.110 (8)* |