| x | y | z | Uiso*/Ueq | ||
| Cl1A | 0.02376 (10) | 0.84221 (5) | −0.37777 (6) | 0.0695 (3) | |
| N1A | 0.1625 (3) | 0.86014 (14) | 0.13741 (18) | 0.0394 (5) | |
| C1A | 0.6616 (3) | 0.87416 (14) | 0.2364 (2) | 0.0361 (6) | |
| C3A | 0.3290 (3) | 0.86484 (13) | 0.20386 (19) | 0.0307 (5) | |
| O1A | 0.8071 (2) | 0.88210 (13) | 0.19728 (17) | 0.0576 (6) | |
| C6A | 0.6634 (3) | 0.87541 (16) | 0.3650 (2) | 0.0418 (6) | |
| H61A | 0.7716 | 0.9066 | 0.4022 | 0.050* | |
| H62A | 0.6712 | 0.8154 | 0.3938 | 0.050* | |
| C4A | 0.3259 (3) | 0.87268 (15) | 0.3326 (2) | 0.0400 (6) | |
| H42A | 0.3182 | 0.8142 | 0.3649 | 0.048* | |
| H41A | 0.2170 | 0.9048 | 0.3440 | 0.048* | |
| C12A | 0.0607 (3) | 0.84585 (15) | −0.2259 (2) | 0.0404 (6) | |
| C13A | 0.1651 (3) | 0.78103 (16) | −0.1636 (2) | 0.0441 (7) | |
| H13 | 0.2131 | 0.7353 | −0.2022 | 0.053* | |
| C2A | 0.4897 (3) | 0.86468 (14) | 0.1616 (2) | 0.0322 (5) | |
| H2A | 0.4875 | 0.8582 | 0.0820 | 0.039* | |
| C10A | 0.0213 (3) | 0.91674 (15) | −0.0498 (2) | 0.0422 (6) | |
| H10A | −0.0282 | 0.9621 | −0.0111 | 0.051* | |
| C14A | 0.1978 (3) | 0.78474 (15) | −0.0433 (2) | 0.0399 (6) | |
| H14A | 0.2665 | 0.7410 | −0.0007 | 0.048* | |
| C11A | −0.0134 (3) | 0.91349 (15) | −0.1705 (2) | 0.0431 (6) | |
| H11A | −0.0853 | 0.9562 | −0.2130 | 0.052* | |
| C5A | 0.4937 (3) | 0.91935 (15) | 0.39910 (19) | 0.0366 (6) | |
| C9A | 0.1283 (3) | 0.85343 (14) | 0.0136 (2) | 0.0340 (6) | |
| C7A | 0.4922 (3) | 1.01738 (15) | 0.3674 (2) | 0.0436 (6) | |
| H72A | 0.3848 | 1.0447 | 0.3876 | 0.065* | |
| H73A | 0.4916 | 1.0236 | 0.2853 | 0.065* | |
| H71A | 0.5993 | 1.0453 | 0.4095 | 0.065* | |
| C8A | 0.4948 (4) | 0.9102 (2) | 0.5304 (2) | 0.0578 (8) | |
| H83A | 0.4911 | 0.8490 | 0.5503 | 0.087* | |
| H81A | 0.3899 | 0.9396 | 0.5509 | 0.087* | |
| H82A | 0.6042 | 0.9364 | 0.5721 | 0.087* | |
| Cl1B | 0.53853 (10) | 0.65806 (5) | −0.33380 (7) | 0.0718 (3) | |
| C1B | 1.1802 (3) | 0.62985 (15) | 0.2807 (2) | 0.0398 (6) | |
| C11B | 0.6804 (3) | 0.71986 (15) | −0.1197 (2) | 0.0431 (6) | |
| H11B | 0.7258 | 0.7663 | −0.1585 | 0.052* | |
| C12B | 0.5780 (3) | 0.65421 (16) | −0.1819 (2) | 0.0429 (6) | |
| C3B | 0.8480 (3) | 0.63611 (14) | 0.2483 (2) | 0.0342 (6) | |
| N1B | 0.6810 (3) | 0.64009 (13) | 0.1810 (2) | 0.0416 (6) | |
| C4B | 0.8453 (3) | 0.62493 (15) | 0.3765 (2) | 0.0395 (6) | |
| H42B | 0.7358 | 0.5929 | 0.3866 | 0.047* | |
| H41B | 0.8391 | 0.6826 | 0.4116 | 0.047* | |
| C2B | 1.0094 (3) | 0.64015 (14) | 0.2057 (2) | 0.0376 (6) | |
| H2B | 1.0074 | 0.6497 | 0.1266 | 0.045* | |
| C6B | 1.1831 (3) | 0.62237 (15) | 0.4087 (2) | 0.0420 (6) | |
| H62B | 1.1919 | 0.6809 | 0.4424 | 0.050* | |
| H61B | 1.2914 | 0.5899 | 0.4428 | 0.050* | |
| C14B | 0.5403 (3) | 0.58314 (15) | −0.0062 (2) | 0.0448 (7) | |
| H14B | 0.4913 | 0.5376 | 0.0323 | 0.054* | |
| C10B | 0.7145 (3) | 0.71586 (15) | −0.0002 (2) | 0.0397 (6) | |
| H10B | 0.7831 | 0.7598 | 0.0422 | 0.048* | |
| C9B | 0.6466 (3) | 0.64625 (15) | 0.0577 (2) | 0.0351 (6) | |
| C13B | 0.5053 (3) | 0.58639 (16) | −0.1263 (2) | 0.0480 (7) | |
| H13' | 0.4337 | 0.5434 | −0.1688 | 0.058* | |
| O1B | 1.3270 (2) | 0.62702 (14) | 0.24154 (19) | 0.0645 (6) | |
| C5B | 1.0126 (3) | 0.57602 (14) | 0.4406 (2) | 0.0374 (6) | |
| C7B | 1.0128 (4) | 0.58084 (17) | 0.5718 (2) | 0.0543 (7) | |
| H73B | 0.9032 | 0.5541 | 0.5896 | 0.081* | |
| H72B | 1.0177 | 0.6413 | 0.5961 | 0.081* | |
| H71B | 1.1175 | 0.5501 | 0.6122 | 0.081* | |
| C8B | 1.0106 (3) | 0.47940 (15) | 0.4026 (2) | 0.0467 (7) | |
| H83B | 0.9045 | 0.4508 | 0.4225 | 0.070* | |
| H81B | 1.1189 | 0.4505 | 0.4414 | 0.070* | |
| H82B | 1.0072 | 0.4763 | 0.3199 | 0.070* | |
| H1B | 0.587 (4) | 0.6320 (16) | 0.210 (2) | 0.057 (8)* | |
| H1A | 0.067 (4) | 0.8708 (15) | 0.167 (2) | 0.047 (7)* |