| x | y | z | Uiso*/Ueq | ||
| Cl1 | 0.43413 (5) | 0.26184 (11) | 0.43593 (6) | 0.1157 (4) | |
| Cl2 | 0.46637 (5) | 0.46291 (14) | 0.15497 (6) | 0.1363 (4) | |
| N1 | 0.14645 (12) | 0.6342 (2) | 0.52429 (10) | 0.0574 (5) | |
| N2 | 0.07370 (12) | 0.6759 (3) | 0.50355 (10) | 0.0576 (6) | |
| N3 | 0.15526 (12) | 0.6563 (2) | 0.26936 (11) | 0.0604 (6) | |
| N4 | 0.07935 (12) | 0.6606 (3) | 0.24935 (10) | 0.0600 (6) | |
| O1 | 0.25873 (11) | 0.6596 (3) | 0.61141 (10) | 0.0842 (6) | |
| H1 | 0.2159 | 0.6780 | 0.5939 | 0.126* | |
| O2 | 0.06353 (10) | 0.7996 (2) | 0.60402 (9) | 0.0713 (5) | |
| O3 | −0.26093 (11) | 0.9580 (2) | 0.46447 (10) | 0.0847 (6) | |
| O4 | 0.26641 (13) | 0.7120 (3) | 0.35609 (11) | 0.1122 (8) | |
| H4 | 0.2214 | 0.7009 | 0.3429 | 0.168* | |
| O5 | 0.04802 (10) | 0.6214 (2) | 0.35756 (9) | 0.0716 (5) | |
| O6 | −0.27527 (11) | 0.6996 (3) | 0.19814 (10) | 0.0878 (6) | |
| C1 | 0.26287 (14) | 0.5095 (3) | 0.50765 (14) | 0.0598 (7) | |
| C2 | 0.29662 (16) | 0.5671 (3) | 0.56912 (15) | 0.0680 (8) | |
| C3 | 0.37158 (18) | 0.5317 (4) | 0.58736 (17) | 0.0892 (10) | |
| H3 | 0.3944 | 0.5729 | 0.6280 | 0.107* | |
| C4 | 0.41271 (18) | 0.4375 (4) | 0.5469 (2) | 0.0911 (10) | |
| H4A | 0.4631 | 0.4129 | 0.5602 | 0.109* | |
| C5 | 0.38012 (16) | 0.3790 (4) | 0.48679 (18) | 0.0792 (9) | |
| C6 | 0.30662 (15) | 0.4144 (3) | 0.46739 (15) | 0.0732 (8) | |
| H6 | 0.2851 | 0.3739 | 0.4261 | 0.088* | |
| C7 | 0.18546 (14) | 0.5496 (3) | 0.48577 (14) | 0.0610 (7) | |
| H7 | 0.1643 | 0.5136 | 0.4436 | 0.073* | |
| C8 | 0.03506 (14) | 0.7664 (3) | 0.54710 (14) | 0.0549 (6) | |
| C9 | −0.04190 (14) | 0.8190 (3) | 0.52330 (12) | 0.0517 (6) | |
| C10 | −0.07920 (15) | 0.7694 (3) | 0.46248 (13) | 0.0648 (7) | |
| H10 | −0.0546 | 0.7010 | 0.4334 | 0.078* | |
| C11 | −0.15120 (16) | 0.8190 (3) | 0.44458 (14) | 0.0700 (8) | |
| H11 | −0.1753 | 0.7849 | 0.4032 | 0.084* | |
| C12 | −0.18882 (16) | 0.9187 (3) | 0.48663 (14) | 0.0635 (7) | |
| C13 | −0.15250 (16) | 0.9716 (3) | 0.54685 (13) | 0.0663 (7) | |
| H13 | −0.1770 | 1.0408 | 0.5756 | 0.080* | |
| C14 | −0.08003 (15) | 0.9212 (3) | 0.56394 (13) | 0.0637 (7) | |
| H14 | −0.0555 | 0.9576 | 0.6048 | 0.076* | |
| C15 | −0.30577 (17) | 1.0475 (4) | 0.50860 (17) | 0.0905 (10) | |
| H15A | −0.3096 | 0.9908 | 0.5511 | 0.136* | |
| H15B | −0.3559 | 1.0628 | 0.4869 | 0.136* | |
| H15C | −0.2823 | 1.1496 | 0.5177 | 0.136* | |
| C16 | 0.28167 (14) | 0.6057 (3) | 0.24456 (14) | 0.0608 (7) | |
| C17 | 0.31081 (17) | 0.6535 (4) | 0.30840 (17) | 0.0820 (9) | |
| C18 | 0.3881 (2) | 0.6417 (5) | 0.3241 (2) | 0.1183 (14) | |
| H18 | 0.4081 | 0.6743 | 0.3672 | 0.142* | |
| C19 | 0.4352 (2) | 0.5837 (5) | 0.2780 (2) | 0.1143 (13) | |
| H19 | 0.4873 | 0.5763 | 0.2896 | 0.137* | |
| C20 | 0.40683 (16) | 0.5361 (4) | 0.21483 (19) | 0.0863 (10) | |
| C21 | 0.33051 (15) | 0.5475 (3) | 0.19787 (15) | 0.0730 (8) | |
| H21 | 0.3112 | 0.5156 | 0.1544 | 0.088* | |
| C22 | 0.20133 (15) | 0.6144 (3) | 0.22551 (14) | 0.0623 (7) | |
| H22 | 0.1833 | 0.5891 | 0.1809 | 0.075* | |
| C23 | 0.02814 (14) | 0.6472 (3) | 0.29745 (14) | 0.0549 (6) | |
| C24 | −0.05182 (14) | 0.6598 (3) | 0.27157 (12) | 0.0520 (6) | |
| C25 | −0.10656 (15) | 0.5695 (3) | 0.30053 (13) | 0.0618 (7) | |
| H25 | −0.0924 | 0.5008 | 0.3367 | 0.074* | |
| C26 | −0.18192 (15) | 0.5784 (3) | 0.27714 (14) | 0.0661 (7) | |
| H26 | −0.2182 | 0.5148 | 0.2968 | 0.079* | |
| C27 | −0.20315 (15) | 0.6807 (3) | 0.22506 (14) | 0.0617 (7) | |
| C28 | −0.14915 (16) | 0.7721 (3) | 0.19611 (14) | 0.0664 (7) | |
| H28 | −0.1637 | 0.8429 | 0.1608 | 0.080* | |
| C29 | −0.07463 (14) | 0.7606 (3) | 0.21823 (13) | 0.0584 (7) | |
| H29 | −0.0385 | 0.8215 | 0.1972 | 0.070* | |
| C30 | −0.33470 (17) | 0.6190 (5) | 0.23012 (19) | 0.1119 (12) | |
| H30A | −0.3272 | 0.5057 | 0.2270 | 0.168* | |
| H30B | −0.3829 | 0.6472 | 0.2073 | 0.168* | |
| H30C | −0.3342 | 0.6498 | 0.2777 | 0.168* | |
| H2 | 0.0577 (14) | 0.658 (3) | 0.4600 (7) | 0.080* | |
| H4B | 0.0664 (14) | 0.662 (3) | 0.2044 (6) | 0.080* |