| x | y | z | Uiso*/Ueq | ||
| Cl1 | −0.05110 (2) | 0.23154 (6) | 0.500766 (19) | 0.05295 (17) | |
| O1 | 0.04658 (5) | 0.08073 (14) | 0.17181 (6) | 0.0439 (3) | |
| O2 | 0.12423 (7) | 0.21814 (15) | 0.07692 (6) | 0.0485 (3) | |
| H2 | 0.0840 (13) | 0.163 (3) | 0.0974 (11) | 0.070 (7)* | |
| O3 | 0.29872 (6) | 0.03670 (13) | 0.41875 (6) | 0.0474 (3) | |
| C1 | 0.16824 (8) | 0.17285 (16) | 0.19660 (7) | 0.0299 (3) | |
| C2 | 0.17846 (9) | 0.22425 (17) | 0.12659 (8) | 0.0373 (3) | |
| C3 | 0.24694 (10) | 0.28979 (18) | 0.10428 (8) | 0.0432 (4) | |
| H3 | 0.2518 | 0.3289 | 0.0575 | 0.052* | |
| C4 | 0.30589 (9) | 0.29694 (18) | 0.14974 (9) | 0.0415 (4) | |
| H4 | 0.3514 | 0.3439 | 0.1347 | 0.050* | |
| C5 | 0.36473 (8) | 0.23357 (18) | 0.26380 (10) | 0.0419 (4) | |
| H5 | 0.4104 | 0.2779 | 0.2476 | 0.050* | |
| C6 | 0.36219 (8) | 0.16956 (18) | 0.32922 (9) | 0.0433 (4) | |
| H6 | 0.4052 | 0.1714 | 0.3590 | 0.052* | |
| C7 | 0.29510 (8) | 0.10024 (17) | 0.35260 (8) | 0.0368 (3) | |
| C8 | 0.23210 (7) | 0.09796 (16) | 0.31021 (7) | 0.0312 (3) | |
| H8 | 0.1880 | 0.0473 | 0.3262 | 0.037* | |
| C9 | 0.23251 (7) | 0.17038 (15) | 0.24311 (7) | 0.0293 (3) | |
| C10 | 0.30113 (7) | 0.23607 (16) | 0.21894 (9) | 0.0341 (3) | |
| C11 | 0.09175 (7) | 0.12732 (16) | 0.21759 (8) | 0.0325 (3) | |
| C12 | 0.06218 (7) | 0.14707 (16) | 0.29105 (8) | 0.0304 (3) | |
| C13 | 0.00695 (8) | 0.04620 (17) | 0.31572 (8) | 0.0354 (3) | |
| H13 | −0.0079 | −0.0389 | 0.2873 | 0.042* | |
| C14 | −0.02637 (8) | 0.06910 (18) | 0.38113 (8) | 0.0389 (4) | |
| H14 | −0.0630 | −0.0011 | 0.3984 | 0.047* | |
| C15 | −0.00543 (8) | 0.19623 (18) | 0.42098 (8) | 0.0364 (3) | |
| C16 | 0.04883 (8) | 0.29823 (17) | 0.39772 (8) | 0.0346 (3) | |
| H16 | 0.0626 | 0.3846 | 0.4258 | 0.041* | |
| C17 | 0.08296 (8) | 0.27253 (16) | 0.33264 (8) | 0.0320 (3) | |
| H17 | 0.1208 | 0.3411 | 0.3163 | 0.038* | |
| C18 | 0.23232 (12) | −0.0353 (2) | 0.44536 (9) | 0.0560 (5) | |
| H18A | 0.2422 | −0.0770 | 0.4927 | 0.067* | |
| H18B | 0.2174 | −0.1192 | 0.4135 | 0.067* | |
| H18C | 0.1918 | 0.0407 | 0.4481 | 0.067* |