| x | y | z | Uiso*/Ueq | ||
| Cu1 | 0.0000 | 0.5000 | 0.5000 | 0.01161 (11) | |
| N1 | 0.06486 (12) | 0.67268 (12) | 0.54175 (13) | 0.0124 (3) | |
| O1 | −0.10464 (10) | 0.55690 (11) | 0.34077 (12) | 0.0157 (3) | |
| O2 | −0.26520 (10) | 0.57869 (11) | 0.11946 (12) | 0.0168 (3) | |
| O3 | 0.38383 (10) | 0.83717 (11) | 0.73181 (13) | 0.0203 (3) | |
| C1 | −0.12843 (14) | 0.67057 (15) | 0.29658 (16) | 0.0123 (3) | |
| C2 | −0.21677 (14) | 0.68788 (15) | 0.17655 (16) | 0.0133 (3) | |
| C3 | −0.24800 (15) | 0.80571 (16) | 0.12650 (17) | 0.0146 (3) | |
| H3 | −0.3084 | 0.8153 | 0.0481 | 0.018* | |
| C4 | −0.19103 (15) | 0.91184 (16) | 0.19081 (17) | 0.0160 (4) | |
| H4 | −0.2131 | 0.9930 | 0.1564 | 0.019* | |
| C5 | −0.10354 (15) | 0.89779 (15) | 0.30333 (17) | 0.0146 (3) | |
| H5 | −0.0639 | 0.9695 | 0.3453 | 0.018* | |
| C6 | −0.07147 (15) | 0.77820 (15) | 0.35771 (16) | 0.0128 (3) | |
| C7 | 0.02158 (15) | 0.77112 (16) | 0.47516 (16) | 0.0134 (3) | |
| H7 | 0.0557 | 0.8486 | 0.5081 | 0.016* | |
| C8 | −0.35395 (15) | 0.59005 (17) | −0.00057 (17) | 0.0185 (4) | |
| H8A | −0.4248 | 0.6325 | 0.0275 | 0.028* | |
| H8B | −0.3767 | 0.5067 | −0.0372 | 0.028* | |
| H8C | −0.3214 | 0.6388 | −0.0744 | 0.028* | |
| C9 | 0.16306 (14) | 0.69566 (15) | 0.65644 (16) | 0.0136 (3) | |
| H9A | 0.1512 | 0.6429 | 0.7392 | 0.016* | |
| H9B | 0.1613 | 0.7842 | 0.6862 | 0.016* | |
| C10 | 0.28466 (15) | 0.66641 (16) | 0.60836 (17) | 0.0166 (4) | |
| H10A | 0.2902 | 0.5756 | 0.5904 | 0.020* | |
| H10B | 0.2919 | 0.7107 | 0.5183 | 0.020* | |
| C11 | 0.38687 (15) | 0.70517 (15) | 0.71811 (18) | 0.0161 (4) | |
| H11A | 0.3781 | 0.6652 | 0.8103 | 0.019* | |
| H11B | 0.4645 | 0.6787 | 0.6881 | 0.019* | |
| C12 | 0.47976 (15) | 0.88352 (17) | 0.82805 (18) | 0.0214 (4) | |
| H12A | 0.4776 | 0.8444 | 0.9210 | 0.032* | |
| H12B | 0.4719 | 0.9743 | 0.8369 | 0.032* | |
| H12C | 0.5562 | 0.8639 | 0.7929 | 0.032* |