| x | y | z | Uiso*/Ueq | ||
| C1 | 0.9143 (9) | 1.03984 (12) | 0.8827 (2) | 0.0157 (7) | |
| H1 | 0.822246 | 1.026099 | 0.933371 | 0.019* | |
| C2 | 0.9909 (9) | 1.09143 (12) | 0.8821 (2) | 0.0162 (7) | |
| H2 | 0.951775 | 1.111932 | 0.931701 | 0.019* | |
| C3 | 1.1222 (9) | 1.11240 (12) | 0.8101 (2) | 0.0176 (8) | |
| H3 | 1.174056 | 1.147528 | 0.809169 | 0.021* | |
| C4 | 1.1803 (9) | 1.08129 (12) | 0.7369 (2) | 0.0146 (7) | |
| C5 | 1.3129 (9) | 1.09847 (12) | 0.6585 (2) | 0.0156 (8) | |
| H5 | 1.371662 | 1.133133 | 0.652668 | 0.019* | |
| C6 | 1.3564 (8) | 1.06562 (12) | 0.5914 (2) | 0.0154 (7) | |
| H6 | 1.440700 | 1.077948 | 0.538699 | 0.018* | |
| C7 | 1.2798 (8) | 1.01391 (12) | 0.5981 (2) | 0.0140 (7) | |
| H7 | 1.314425 | 0.991581 | 0.550631 | 0.017* | |
| C8 | 1.1548 (8) | 0.99580 (12) | 0.6736 (2) | 0.0124 (7) | |
| C9 | 1.0988 (8) | 1.02935 (12) | 0.7434 (2) | 0.0127 (7) | |
| C10 | 1.0113 (9) | 0.86492 (12) | 0.6316 (2) | 0.0140 (7) | |
| C11 | 0.8938 (8) | 0.83965 (12) | 0.7082 (2) | 0.0132 (7) | |
| C12 | 0.8113 (9) | 0.78725 (12) | 0.7008 (2) | 0.0151 (7) | |
| C13 | 0.8379 (9) | 0.76272 (12) | 0.6209 (2) | 0.0164 (8) | |
| C14 | 0.9591 (9) | 0.78717 (13) | 0.5468 (2) | 0.0184 (8) | |
| H14 | 0.979522 | 0.768954 | 0.493360 | 0.022* | |
| C15 | 1.0453 (9) | 0.83666 (12) | 0.5529 (2) | 0.0160 (7) | |
| H15 | 1.130421 | 0.852982 | 0.503555 | 0.019* | |
| C16 | 0.6924 (9) | 0.75947 (12) | 0.7792 (2) | 0.0180 (8) | |
| H16A | 0.534473 | 0.731513 | 0.757445 | 0.027* | |
| H16B | 0.563395 | 0.782752 | 0.814287 | 0.027* | |
| H16C | 0.901857 | 0.746056 | 0.816731 | 0.027* | |
| Cl1 | 0.5361 (2) | 0.92919 (3) | 0.91540 (5) | 0.0160 (2) | |
| Cu1 | 0.90089 (11) | 0.93390 (2) | 0.80589 (2) | 0.01287 (13) | |
| H2A | 0.747 (11) | 0.7051 (16) | 0.563 (3) | 0.045 (14)* | |
| H3W | 0.853 (12) | 0.6570 (17) | 0.448 (3) | 0.043 (18)* | |
| H4W | 0.533 (15) | 0.674 (2) | 0.412 (4) | 0.09 (2)* | |
| N1 | 0.9636 (7) | 1.00915 (10) | 0.81610 (16) | 0.0126 (6) | |
| N2 | 1.0654 (7) | 0.94509 (10) | 0.69027 (17) | 0.0141 (6) | |
| N3 | 1.0982 (7) | 0.91430 (10) | 0.62523 (17) | 0.0131 (6) | |
| O1 | 0.8645 (6) | 0.86267 (8) | 0.78313 (14) | 0.0157 (5) | |
| O2 | 0.7473 (7) | 0.71334 (9) | 0.61565 (17) | 0.0225 (6) | |
| O3 | 0.7360 (10) | 0.67746 (11) | 0.44880 (19) | 0.0275 (7) |