| x | y | z | Uiso*/Ueq | ||
| Cu1 | 0.60628 (6) | 0.63056 (4) | 0.41304 (4) | 0.01841 (12) | |
| O1 | 0.7261 (3) | 0.5158 (2) | 0.52799 (19) | 0.0200 (5) | |
| O2 | 0.9188 (3) | 0.7153 (3) | 0.3763 (2) | 0.0247 (5) | |
| H2O | 0.931 (6) | 0.635 (3) | 0.346 (4) | 0.037* | |
| O3 | 0.7221 (3) | 0.7944 (2) | 0.5778 (2) | 0.0241 (5) | |
| O4 | 0.9916 (3) | 0.5149 (2) | 0.6990 (2) | 0.0239 (5) | |
| O5 | 1.2089 (3) | 0.8062 (3) | 0.7594 (2) | 0.0296 (5) | |
| H5O | 1.178 (6) | 0.869 (4) | 0.813 (3) | 0.044* | |
| O6 | 0.9741 (4) | 0.9263 (3) | 0.7840 (2) | 0.0337 (6) | |
| N1 | 0.4537 (4) | 0.7282 (3) | 0.2933 (2) | 0.0170 (5) | |
| N2 | 0.4699 (4) | 0.4750 (3) | 0.2317 (2) | 0.0166 (5) | |
| C1 | 0.4522 (5) | 0.8585 (3) | 0.3373 (3) | 0.0201 (6) | |
| H1 | 0.5308 | 0.9116 | 0.4337 | 0.024* | |
| C2 | 0.3410 (5) | 0.9188 (3) | 0.2483 (3) | 0.0217 (7) | |
| H2 | 0.3409 | 1.0109 | 0.2833 | 0.026* | |
| C3 | 0.2293 (4) | 0.8435 (3) | 0.1071 (3) | 0.0195 (6) | |
| H3 | 0.1527 | 0.8836 | 0.0433 | 0.023* | |
| C4 | 0.2309 (4) | 0.7080 (3) | 0.0597 (3) | 0.0180 (6) | |
| H4 | 0.1567 | 0.6548 | −0.0372 | 0.022* | |
| C5 | 0.3422 (4) | 0.6519 (3) | 0.1558 (3) | 0.0142 (6) | |
| C6 | 0.3512 (4) | 0.5078 (3) | 0.1208 (3) | 0.0142 (6) | |
| C7 | 0.2500 (4) | 0.4119 (3) | −0.0127 (3) | 0.0155 (6) | |
| H7 | 0.1676 | 0.4365 | −0.0892 | 0.019* | |
| C8 | 0.2703 (4) | 0.2792 (3) | −0.0335 (3) | 0.0180 (6) | |
| H8 | 0.2000 | 0.2107 | −0.1239 | 0.022* | |
| C9 | 0.3938 (5) | 0.2480 (3) | 0.0789 (3) | 0.0191 (6) | |
| H9 | 0.4109 | 0.1583 | 0.0665 | 0.023* | |
| C10 | 0.4924 (4) | 0.3482 (3) | 0.2098 (3) | 0.0180 (6) | |
| H10 | 0.5788 | 0.3267 | 0.2866 | 0.022* | |
| C11 | 0.9051 (5) | 0.5800 (3) | 0.6238 (3) | 0.0217 (7) | |
| C12 | 1.0222 (5) | 0.7493 (4) | 0.6426 (3) | 0.0247 (7) | |
| C13 | 0.8962 (5) | 0.8297 (4) | 0.6718 (3) | 0.0258 (7) | |
| C14 | 1.0784 (5) | 0.7878 (4) | 0.5103 (3) | 0.0284 (7) | |
| H14A | 1.1263 | 0.8965 | 0.5195 | 0.034* | |
| H14B | 1.1917 | 0.7614 | 0.5117 | 0.034* |