| x | y | z | Uiso*/Ueq | Occ. (<1) | |
| O1 | 0.4498 (4) | 0.85751 (6) | 0.56442 (18) | 0.0538 (5) | |
| O2 | 0.8643 (5) | 0.98972 (7) | 0.6185 (2) | 0.0768 (6) | |
| O3 | 0.7507 (5) | 0.93216 (8) | 0.3576 (2) | 0.0811 (7) | |
| C1 | 0.5095 (5) | 0.88656 (9) | 0.6949 (3) | 0.0487 (6) | |
| C2 | 0.4263 (6) | 0.86841 (11) | 0.8046 (3) | 0.0654 (8) | |
| H2A | 0.3327 | 0.8379 | 0.7875 | 0.079* | |
| C3 | 0.4833 (7) | 0.89589 (12) | 0.9380 (3) | 0.0782 (9) | |
| H3A | 0.428 | 0.8837 | 1.0116 | 0.094* | |
| C4 | 0.6224 (8) | 0.94163 (13) | 0.9653 (3) | 0.0826 (10) | |
| H4A | 0.6623 | 0.9598 | 1.057 | 0.099* | |
| C5 | 0.7001 (7) | 0.95974 (11) | 0.8560 (3) | 0.0694 (8) | |
| H5A | 0.7888 | 0.9908 | 0.8725 | 0.083* | |
| C6 | 0.6481 (5) | 0.93229 (9) | 0.7201 (3) | 0.0504 (6) | |
| C7 | 0.7425 (6) | 0.95026 (10) | 0.6059 (3) | 0.0590 (7) | |
| C8 | 0.7356 (10) | 0.91069 (15) | 0.4871 (5) | 0.0480 (15) | 0.573 (7) |
| H8A | 0.8973 | 0.888 | 0.5412 | 0.058* | 0.573 (7) |
| C9 | 0.4642 (10) | 0.88120 (18) | 0.4324 (4) | 0.0440 (14) | 0.573 (7) |
| H9A | 0.3063 | 0.905 | 0.386 | 0.053* | 0.573 (7) |
| C8A | 0.6023 (12) | 0.9234 (2) | 0.4446 (5) | 0.048 (2) | 0.427 (7) |
| H8AA | 0.4052 | 0.9346 | 0.3836 | 0.058* | 0.427 (7) |
| C9A | 0.6092 (14) | 0.8684 (2) | 0.4818 (8) | 0.0491 (18) | 0.427 (7) |
| H9AA | 0.8071 | 0.859 | 0.5506 | 0.059* | 0.427 (7) |
| C10 | 0.4143 (17) | 0.8417 (2) | 0.3093 (6) | 0.0438 (19) | 0.573 (7) |
| C11 | 0.1560 (16) | 0.8427 (3) | 0.1717 (8) | 0.066 (2) | 0.573 (7) |
| H11A | 0.0207 | 0.8667 | 0.1596 | 0.08* | 0.573 (7) |
| C12 | 0.0997 (14) | 0.8077 (3) | 0.0521 (6) | 0.082 (3) | 0.573 (7) |
| H12A | −0.0731 | 0.8083 | −0.0399 | 0.099* | 0.573 (7) |
| C13 | 0.3018 (18) | 0.7718 (3) | 0.0702 (8) | 0.075 (4) | 0.573 (7) |
| H13A | 0.2642 | 0.7484 | −0.0098 | 0.09* | 0.573 (7) |
| C14 | 0.5602 (16) | 0.7708 (3) | 0.2078 (9) | 0.0589 (19) | 0.573 (7) |
| H14A | 0.6954 | 0.7468 | 0.2199 | 0.071* | 0.573 (7) |
| C15 | 0.6165 (13) | 0.8058 (3) | 0.3273 (7) | 0.0531 (19) | 0.573 (7) |
| H15A | 0.7893 | 0.8052 | 0.4194 | 0.064* | 0.573 (7) |
| C10A | 0.499 (2) | 0.8360 (4) | 0.3363 (9) | 0.054 (3) | 0.427 (7) |
| C11A | 0.212 (2) | 0.8324 (3) | 0.2302 (10) | 0.053 (2) | 0.427 (7) |
| H11B | 0.0805 | 0.8519 | 0.2447 | 0.063* | 0.427 (7) |
| C12A | 0.1204 (18) | 0.7995 (4) | 0.1023 (10) | 0.063 (3) | 0.427 (7) |
| H12B | −0.0718 | 0.797 | 0.0313 | 0.076* | 0.427 (7) |
| C13A | 0.317 (3) | 0.7703 (3) | 0.0806 (11) | 0.063 (5) | 0.427 (7) |
| H13B | 0.2555 | 0.7482 | −0.005 | 0.076* | 0.427 (7) |
| C14A | 0.604 (2) | 0.7739 (5) | 0.1867 (13) | 0.081 (4) | 0.427 (7) |
| H14B | 0.735 | 0.7544 | 0.1721 | 0.097* | 0.427 (7) |
| C15A | 0.6950 (16) | 0.8068 (5) | 0.3145 (11) | 0.066 (3) | 0.427 (7) |
| H15B | 0.8872 | 0.8093 | 0.3855 | 0.079* | 0.427 (7) |
| H3O | 0.843 (9) | 0.9610 (11) | 0.382 (5) | 0.160 (18)* |