| x | y | z | Uiso*/Ueq | ||
| Cl4 | 0.1942 (3) | −0.02601 (3) | 0.63754 (7) | 0.0379 (3) | |
| Cl5 | −0.1079 (2) | 0.00515 (3) | 0.85706 (7) | 0.0372 (3) | |
| O11 | 0.0394 (8) | 0.17470 (9) | 0.8599 (2) | 0.0471 (10) | |
| O12 | 0.2068 (8) | 0.20432 (9) | 0.7127 (2) | 0.0490 (10) | |
| O21 | 0.4257 (8) | 0.18118 (9) | 0.5499 (2) | 0.0504 (10) | |
| O22 | 0.6118 (7) | 0.11959 (9) | 0.47323 (19) | 0.0399 (9) | |
| C1 | 0.1694 (8) | 0.12249 (11) | 0.7262 (2) | 0.0233 (10) | |
| C2 | 0.3066 (8) | 0.10876 (11) | 0.6304 (2) | 0.0225 (10) | |
| C3 | 0.3086 (8) | 0.06268 (11) | 0.6068 (2) | 0.0249 (10) | |
| C4 | 0.1817 (8) | 0.03024 (11) | 0.6731 (3) | 0.0252 (10) | |
| C5 | 0.0513 (8) | 0.04386 (11) | 0.7687 (2) | 0.0252 (10) | |
| C6 | 0.0428 (8) | 0.08917 (11) | 0.7929 (2) | 0.0254 (10) | |
| C11 | 0.1371 (9) | 0.17020 (12) | 0.7704 (3) | 0.0328 (11) | |
| C21 | 0.4622 (9) | 0.13795 (12) | 0.5446 (3) | 0.0291 (11) | |
| N1A | 1.1032 (8) | 0.19332 (11) | 0.2708 (3) | 0.0411 (11) | |
| C2A | 1.2276 (11) | 0.21031 (13) | 0.1826 (3) | 0.0447 (14) | |
| C3A | 1.3735 (9) | 0.18251 (13) | 0.1103 (3) | 0.0370 (12) | |
| C4A | 1.3940 (8) | 0.13645 (12) | 0.1288 (2) | 0.0282 (10) | |
| C5A | 1.2671 (9) | 0.12034 (12) | 0.2211 (3) | 0.0333 (11) | |
| C6A | 1.1180 (9) | 0.14896 (14) | 0.2913 (3) | 0.0369 (11) | |
| C41A | 1.5391 (10) | 0.10520 (15) | 0.0494 (3) | 0.0463 (14) | |
| O1W | 0.7863 (9) | 0.23983 (11) | 0.4193 (2) | 0.0462 (10) | |
| H3 | 0.39930 | 0.05350 | 0.54380 | 0.0300* | |
| H6 | −0.05070 | 0.09800 | 0.85580 | 0.0300* | |
| H21 | 0.334 (15) | 0.191 (2) | 0.618 (5) | 0.100 (19)* | |
| H1A | 1.012 (12) | 0.211 (2) | 0.315 (4) | 0.049 (10)* | |
| H2A | 1.21470 | 0.24130 | 0.17040 | 0.0540* | |
| H3A | 1.45850 | 0.19450 | 0.04900 | 0.0450* | |
| H5A | 1.28280 | 0.08960 | 0.23580 | 0.0400* | |
| H6A | 1.02810 | 0.13770 | 0.35270 | 0.0440* | |
| H41A | 1.61710 | 0.12240 | −0.00890 | 0.0560* | |
| H42A | 1.36170 | 0.08430 | 0.02790 | 0.0560* | |
| H43A | 1.73170 | 0.08870 | 0.07810 | 0.0560* | |
| H11W | 0.666 (13) | 0.2227 (18) | 0.449 (4) | 0.065 (17)* | |
| H12W | 0.694 (11) | 0.2626 (17) | 0.405 (3) | 0.046 (14)* |