| x | y | z | Uiso*/Ueq | ||
| Cl1 | 0.04661 (7) | 0.67966 (7) | 0.44208 (6) | 0.0642 (2) | |
| Cl2 | 0.43548 (9) | 1.27994 (7) | −0.59901 (7) | 0.0772 (2) | |
| Cl3 | 0.32169 (10) | 1.47146 (8) | 0.07383 (9) | 0.0893 (3) | |
| O1 | 0.43622 (16) | 0.85408 (15) | 0.05573 (15) | 0.0530 (4) | |
| O2 | 0.1867 (2) | 0.93858 (16) | −0.27062 (15) | 0.0616 (4) | |
| O3 | −0.01216 (16) | 1.23869 (14) | 0.03280 (16) | 0.0513 (4) | |
| N1 | −0.1102 (3) | 1.4653 (2) | 0.2505 (2) | 0.0743 (6) | |
| N2 | 0.4938 (2) | 0.6220 (2) | 0.3517 (2) | 0.0701 (6) | |
| N3 | 0.2331 (3) | 1.0283 (2) | −0.6181 (2) | 0.0672 (6) | |
| N4 | 0.1437 (2) | 1.34503 (17) | 0.05891 (17) | 0.0469 (4) | |
| N5 | 0.3057 (2) | 1.09657 (17) | −0.42807 (17) | 0.0459 (4) | |
| N6 | 0.25692 (18) | 0.76867 (16) | 0.23874 (16) | 0.0409 (4) | |
| C1 | 0.0239 (4) | 1.4929 (3) | 0.2147 (3) | 0.0718 (8) | |
| H1B | 0.0338 | 1.5541 | 0.2539 | 0.086* | |
| C2 | 0.3070 (3) | 1.1226 (3) | −0.6499 (2) | 0.0600 (6) | |
| H2B | 0.3358 | 1.1674 | −0.7377 | 0.072* | |
| C3 | −0.1181 (3) | 1.3782 (3) | 0.1916 (2) | 0.0610 (6) | |
| H3B | −0.2104 | 1.3560 | 0.2147 | 0.073* | |
| C4 | 0.5191 (3) | 0.7021 (3) | 0.2337 (2) | 0.0626 (7) | |
| H4B | 0.6188 | 0.7094 | 0.1867 | 0.075* | |
| C5 | 0.1484 (3) | 1.4320 (2) | 0.1203 (2) | 0.0542 (6) | |
| C6 | 0.1940 (3) | 0.9688 (3) | −0.4911 (2) | 0.0602 (6) | |
| H6B | 0.1415 | 0.9025 | −0.4643 | 0.072* | |
| C7 | 0.3414 (2) | 1.1549 (2) | −0.5553 (2) | 0.0488 (5) | |
| C8 | 0.2308 (3) | 1.0047 (2) | −0.3975 (2) | 0.0470 (5) | |
| C9 | 0.3493 (3) | 0.6156 (2) | 0.4159 (2) | 0.0540 (6) | |
| H9A | 0.3264 | 0.5614 | 0.5000 | 0.065* | |
| C10 | 0.2025 (3) | 0.9832 (2) | −0.1693 (2) | 0.0467 (5) | |
| C11 | 0.3125 (2) | 0.8988 (2) | −0.1081 (2) | 0.0467 (5) | |
| H11A | 0.3812 | 0.8202 | −0.1386 | 0.056* | |
| C12 | 0.2348 (2) | 0.68880 (19) | 0.3581 (2) | 0.0407 (5) | |
| C13 | 0.3169 (2) | 0.9348 (2) | −0.0002 (2) | 0.0421 (5) | |
| C14 | 0.0097 (2) | 1.3191 (2) | 0.0952 (2) | 0.0440 (5) | |
| C15 | 0.1076 (2) | 1.12977 (19) | −0.0168 (2) | 0.0403 (5) | |
| C16 | 0.2156 (2) | 1.0492 (2) | 0.0488 (2) | 0.0409 (4) | |
| H16A | 0.2196 | 1.0713 | 0.1226 | 0.049* | |
| C17 | 0.0996 (2) | 1.0992 (2) | −0.1265 (2) | 0.0444 (5) | |
| H17A | 0.0268 | 1.1553 | −0.1699 | 0.053* | |
| C18 | 0.3995 (2) | 0.77556 (19) | 0.1787 (2) | 0.0419 (5) |