| x | y | z | Uiso*/Ueq | ||
| O1 | 0.40612 (14) | 0.11111 (15) | 0.61070 (13) | 0.0480 (4) | |
| C2 | 0.3081 (2) | 0.0338 (2) | 0.5793 (2) | 0.0442 (5) | |
| C3 | 0.2882 (2) | 0.0715 (2) | 0.4561 (2) | 0.0527 (6) | |
| H3 | 0.2234 | 0.0133 | 0.4387 | 0.063* | |
| C4 | 0.3620 (2) | 0.1982 (3) | 0.3475 (2) | 0.0537 (6) | |
| C5 | 0.5576 (2) | 0.4028 (2) | 0.29261 (19) | 0.0449 (5) | |
| C6 | 0.6546 (2) | 0.4693 (2) | 0.3356 (2) | 0.0492 (5) | |
| H6 | 0.7123 | 0.5510 | 0.2758 | 0.059* | |
| C7 | 0.6676 (2) | 0.4163 (2) | 0.4671 (2) | 0.0465 (5) | |
| C8 | 0.5847 (2) | 0.2951 (2) | 0.5581 (2) | 0.0474 (5) | |
| H8 | 0.5942 | 0.2582 | 0.6462 | 0.057* | |
| C9 | 0.4678 (2) | 0.2784 (2) | 0.38264 (19) | 0.0426 (5) | |
| C10 | 0.4865 (2) | 0.2302 (2) | 0.51311 (19) | 0.0424 (5) | |
| C11 | 0.2310 (2) | −0.0864 (2) | 0.6973 (2) | 0.0438 (5) | |
| C12 | 0.2836 (2) | −0.1350 (2) | 0.8139 (2) | 0.0505 (5) | |
| H12 | 0.3721 | −0.0956 | 0.8166 | 0.061* | |
| C13 | 0.2065 (2) | −0.2414 (2) | 0.9265 (2) | 0.0571 (6) | |
| H13 | 0.2432 | −0.2733 | 1.0042 | 0.069* | |
| C14 | 0.0759 (3) | −0.2999 (3) | 0.9234 (2) | 0.0643 (7) | |
| H14 | 0.0226 | −0.3694 | 0.9997 | 0.077* | |
| C15 | 0.0242 (3) | −0.2560 (3) | 0.8081 (3) | 0.0711 (7) | |
| H15 | −0.0632 | −0.2979 | 0.8058 | 0.085* | |
| C16 | 0.1004 (2) | −0.1503 (3) | 0.6951 (2) | 0.0625 (6) | |
| H16 | 0.0643 | −0.1216 | 0.6171 | 0.075* | |
| O17 | 0.33591 (19) | 0.2322 (2) | 0.23630 (16) | 0.0923 (6) | |
| O18 | 0.54047 (15) | 0.44833 (16) | 0.16484 (13) | 0.0563 (4) | |
| C19 | 0.6399 (2) | 0.5593 (2) | 0.06901 (19) | 0.0516 (5) | |
| H19A | 0.6412 | 0.5540 | −0.0162 | 0.062* | |
| H19B | 0.7360 | 0.5413 | 0.0900 | 0.062* | |
| C20 | 0.6040 (2) | 0.7112 (2) | 0.06058 (19) | 0.0472 (5) | |
| O21 | 0.48863 (17) | 0.74539 (18) | 0.09905 (16) | 0.0719 (5) | |
| O22 | 0.71948 (15) | 0.80238 (16) | −0.00131 (15) | 0.0588 (4) | |
| C23 | 0.6961 (3) | 0.9562 (3) | −0.0494 (3) | 0.0925 (9) | |
| H23A | 0.6518 | 0.9818 | −0.1259 | 0.139* | |
| H23B | 0.7870 | 1.0117 | −0.0721 | 0.139* | |
| H23C | 0.6337 | 0.9781 | 0.0176 | 0.139* | |
| O24 | 0.76487 (16) | 0.49744 (16) | 0.49501 (14) | 0.0630 (4) | |
| C25 | 0.8002 (2) | 0.4478 (2) | 0.6227 (2) | 0.0540 (6) | |
| H25A | 0.7126 | 0.4118 | 0.6880 | 0.065* | |
| H25B | 0.8438 | 0.5292 | 0.6354 | 0.065* | |
| C26 | 0.9035 (2) | 0.3269 (3) | 0.6417 (2) | 0.0522 (6) | |
| O27 | 0.94183 (18) | 0.2686 (2) | 0.56667 (18) | 0.0864 (6) | |
| O28 | 0.94756 (16) | 0.29423 (18) | 0.75606 (15) | 0.0627 (4) | |
| C29 | 1.0535 (3) | 0.1846 (3) | 0.7853 (3) | 0.0833 (8) | |
| H29A | 1.0141 | 0.0941 | 0.7869 | 0.125* | |
| H29B | 1.0775 | 0.1691 | 0.8696 | 0.125* | |
| H29C | 1.1389 | 0.2179 | 0.7189 | 0.125* |