| x | y | z | Uiso*/Ueq | ||
| Cu1 | 0.14007 (5) | 0.12441 (5) | 0.63070 (3) | 0.01550 (12) | |
| O5 | −0.0055 (3) | 0.3021 (3) | 0.48971 (18) | 0.0169 (5) | |
| O2 | 0.3431 (3) | 0.1554 (3) | 0.56547 (17) | 0.0177 (5) | |
| O4 | 0.0332 (3) | 0.4796 (3) | 0.33510 (18) | 0.0224 (5) | |
| O3 | 0.3977 (3) | 0.3252 (3) | 0.41587 (18) | 0.0185 (5) | |
| O1 | 0.2189 (3) | −0.1213 (3) | 0.55296 (19) | 0.0228 (5) | |
| H1 | 0.3490 | −0.1861 | 0.5383 | 0.034* | |
| H2 | 0.1570 | −0.1934 | 0.5482 | 0.034* | |
| N2 | −0.0797 (3) | 0.1276 (3) | 0.6984 (2) | 0.0158 (5) | |
| N1 | −0.2437 (3) | 0.2848 (4) | 0.6778 (2) | 0.0180 (6) | |
| H3 | −0.2596 | 0.3944 | 0.6406 | 0.022* | |
| N3 | 0.3058 (3) | −0.0261 (4) | 0.7738 (2) | 0.0160 (5) | |
| N4 | 0.4574 (3) | −0.1886 (3) | 0.7756 (2) | 0.0163 (5) | |
| H18 | 0.4959 | −0.2313 | 0.7156 | 0.020* | |
| C2 | −0.3788 (4) | 0.2518 (4) | 0.7215 (3) | 0.0171 (6) | |
| C1 | −0.5724 (4) | 0.4006 (5) | 0.7112 (3) | 0.0237 (7) | |
| H4 | −0.5811 | 0.4835 | 0.7587 | 0.036* | |
| H6 | −0.6521 | 0.3449 | 0.7358 | 0.036* | |
| H5 | −0.6112 | 0.4715 | 0.6324 | 0.036* | |
| C3 | −0.2992 (4) | 0.0638 (4) | 0.7711 (3) | 0.0185 (7) | |
| H7 | −0.3591 | −0.0028 | 0.8086 | 0.022* | |
| C4 | −0.1140 (4) | −0.0081 (4) | 0.7551 (2) | 0.0146 (6) | |
| C5 | 0.0343 (4) | −0.2053 (4) | 0.7949 (3) | 0.0202 (7) | |
| H10 | 0.1196 | −0.2364 | 0.7372 | 0.030* | |
| H8 | −0.0210 | −0.2881 | 0.8083 | 0.030* | |
| H9 | 0.1011 | −0.2201 | 0.8652 | 0.030* | |
| C9 | 0.5419 (4) | −0.2766 (4) | 0.8815 (3) | 0.0183 (7) | |
| C10 | 0.7136 (4) | −0.4587 (4) | 0.9037 (3) | 0.0229 (7) | |
| H15 | 0.6822 | −0.5597 | 0.9263 | 0.034* | |
| H16 | 0.7949 | −0.4659 | 0.9642 | 0.034* | |
| H17 | 0.7761 | −0.4698 | 0.8349 | 0.034* | |
| C8 | 0.4410 (4) | −0.1676 (4) | 0.9506 (3) | 0.0189 (7) | |
| H14 | 0.4654 | −0.1924 | 1.0300 | 0.023* | |
| C7 | 0.2938 (4) | −0.0112 (4) | 0.8806 (3) | 0.0172 (6) | |
| C6 | 0.1419 (4) | 0.1515 (5) | 0.9110 (3) | 0.0243 (7) | |
| H12 | 0.0974 | 0.2589 | 0.8460 | 0.036* | |
| H13 | 0.1869 | 0.1792 | 0.9743 | 0.036* | |
| H11 | 0.0414 | 0.1238 | 0.9329 | 0.036* | |
| C11 | 0.2947 (4) | 0.2729 (4) | 0.4716 (2) | 0.0149 (6) | |
| C12 | 0.0885 (4) | 0.3626 (4) | 0.4252 (3) | 0.0176 (7) |