| x | y | z | Uiso*/Ueq | ||
| Cl1 | 0.10661 (8) | 0.44819 (7) | 0.35541 (6) | 0.0712 (2) | |
| O1 | 0.1974 (3) | 0.1497 (2) | 0.57035 (16) | 0.0823 (6) | |
| O2 | 0.7048 (2) | 0.76828 (18) | 0.88016 (14) | 0.0742 (5) | |
| O3 | 0.7880 (2) | 0.93410 (17) | 0.80065 (14) | 0.0624 (5) | |
| O4 | 0.3749 (3) | 0.8614 (2) | 0.41307 (17) | 0.0802 (6) | |
| O5 | 0.3627 (3) | 0.6544 (2) | 0.28559 (16) | 0.0862 (6) | |
| N1 | 0.1289 (2) | 0.11990 (18) | 0.88732 (15) | 0.0386 (4) | |
| H1A | 0.0241 (16) | 0.0568 (17) | 0.8704 (17) | 0.042 (6)* | |
| H1B | 0.176 (3) | 0.151 (2) | 0.9662 (10) | 0.052 (6)* | |
| N2 | 0.3733 (2) | 0.7373 (2) | 0.38805 (18) | 0.0578 (5) | |
| C1 | 0.2358 (3) | 0.0336 (2) | 0.81718 (18) | 0.0452 (5) | |
| C2 | 0.0998 (3) | 0.2474 (2) | 0.86054 (19) | 0.0460 (5) | |
| C3 | 0.0313 (3) | 0.1960 (3) | 0.7231 (2) | 0.0561 (6) | |
| H3A | −0.0898 | 0.1326 | 0.7014 | 0.067* | |
| H3B | 0.0300 | 0.2788 | 0.7019 | 0.067* | |
| C4 | 0.1398 (3) | 0.1179 (3) | 0.6502 (2) | 0.0559 (6) | |
| C5 | 0.1637 (3) | −0.0069 (3) | 0.68090 (19) | 0.0575 (6) | |
| H5A | 0.2447 | −0.0452 | 0.6356 | 0.069* | |
| H5B | 0.0505 | −0.0824 | 0.6552 | 0.069* | |
| C6 | 0.2039 (3) | −0.1004 (2) | 0.8498 (2) | 0.0587 (6) | |
| H6A | 0.2490 | −0.0723 | 0.9354 | 0.088* | |
| H6B | 0.2636 | −0.1627 | 0.8047 | 0.088* | |
| H6C | 0.0791 | −0.1504 | 0.8297 | 0.088* | |
| C7 | 0.4326 (3) | 0.1167 (3) | 0.8553 (2) | 0.0642 (7) | |
| H7A | 0.4688 | 0.1553 | 0.9425 | 0.096* | |
| H7B | 0.4550 | 0.1943 | 0.8259 | 0.096* | |
| H7C | 0.4984 | 0.0532 | 0.8216 | 0.096* | |
| C8 | −0.0406 (3) | 0.2880 (3) | 0.9280 (2) | 0.0639 (7) | |
| H8A | 0.0056 | 0.3221 | 1.0141 | 0.096* | |
| H8B | −0.1435 | 0.2050 | 0.9045 | 0.096* | |
| H8C | −0.0723 | 0.3627 | 0.9080 | 0.096* | |
| C9 | 0.2697 (3) | 0.3757 (2) | 0.9055 (2) | 0.0682 (7) | |
| H9A | 0.3208 | 0.3943 | 0.9885 | 0.102* | |
| H9B | 0.2425 | 0.4593 | 0.9006 | 0.102* | |
| H9C | 0.3525 | 0.3541 | 0.8558 | 0.102* | |
| C10 | 0.4375 (3) | 0.5931 (2) | 0.67661 (19) | 0.0457 (5) | |
| H10A | 0.4547 | 0.5605 | 0.7398 | 0.055* | |
| C11 | 0.5459 (2) | 0.7263 (2) | 0.68617 (17) | 0.0379 (5) | |
| C12 | 0.5203 (2) | 0.7728 (2) | 0.59146 (17) | 0.0410 (5) | |
| H12A | 0.5910 | 0.8622 | 0.5968 | 0.049* | |
| C13 | 0.3893 (3) | 0.6860 (2) | 0.48870 (18) | 0.0419 (5) | |
| C14 | 0.2792 (3) | 0.5541 (2) | 0.47945 (18) | 0.0442 (5) | |
| C15 | 0.3041 (3) | 0.5083 (2) | 0.5742 (2) | 0.0501 (5) | |
| H15A | 0.2311 | 0.4200 | 0.5696 | 0.060* | |
| C16 | 0.6921 (3) | 0.8182 (2) | 0.79869 (18) | 0.0444 (5) |