| x | y | z | Uiso*/Ueq | Occ. (<1) | |
| Cu1 | 0.18398 (4) | 0.35492 (5) | 0.56226 (2) | 0.02658 (12) | |
| Cl2 | 0.61349 (10) | 0.81015 (12) | 0.66768 (4) | 0.0394 (2) | |
| Cl1 | 0.20109 (10) | 0.10125 (11) | 0.52765 (4) | 0.0442 (3) | |
| N21 | 0.2633 (3) | 0.4598 (3) | 0.50530 (11) | 0.0276 (6) | |
| N1 | 0.1935 (3) | 0.6031 (3) | 0.58904 (10) | 0.0237 (6) | |
| N31 | 0.0181 (3) | 0.3032 (4) | 0.59528 (11) | 0.0298 (6) | |
| N23 | 0.3807 (3) | 0.6599 (4) | 0.47829 (11) | 0.0293 (6) | |
| N11 | 0.3159 (3) | 0.3367 (4) | 0.63224 (12) | 0.0324 (7) | |
| N33 | −0.1361 (3) | 0.2601 (4) | 0.64552 (11) | 0.0332 (7) | |
| N13 | 0.3635 (3) | 0.4347 (4) | 0.70991 (11) | 0.0362 (7) | |
| N4 | 0.0918 (3) | 0.6184 (4) | 0.66510 (11) | 0.0331 (7) | |
| C12 | 0.2988 (3) | 0.4602 (4) | 0.66327 (13) | 0.0283 (7) | |
| C26 | 0.2978 (3) | 0.4181 (5) | 0.45779 (13) | 0.0319 (8) | |
| H26 | 0.275354 | 0.321232 | 0.440245 | 0.038* | |
| C22 | 0.3146 (3) | 0.6059 (4) | 0.51634 (12) | 0.0241 (7) | |
| C5 | 0.2183 (3) | 0.6065 (4) | 0.64627 (12) | 0.0267 (7) | |
| H5 | 0.268323 | 0.705847 | 0.656460 | 0.032* | |
| C32 | −0.0283 (3) | 0.3493 (5) | 0.63838 (13) | 0.0307 (8) | |
| C6 | 0.3044 (3) | 0.6840 (4) | 0.56629 (13) | 0.0286 (8) | |
| H6A | 0.287929 | 0.800888 | 0.561970 | 0.034* | |
| H6B | 0.385168 | 0.669535 | 0.588489 | 0.034* | |
| C36 | −0.0650 (3) | 0.1818 (4) | 0.57440 (15) | 0.0336 (8) | |
| H36 | −0.057209 | 0.127441 | 0.543794 | 0.040* | |
| C25 | 0.3696 (4) | 0.5416 (5) | 0.44102 (14) | 0.0341 (8) | |
| H25 | 0.405045 | 0.545645 | 0.409984 | 0.041* | |
| C35 | −0.1586 (3) | 0.1546 (5) | 0.60512 (15) | 0.0388 (9) | |
| H35 | −0.226056 | 0.078382 | 0.599912 | 0.047* | |
| C7 | 0.0270 (4) | 0.4682 (5) | 0.67877 (14) | 0.0388 (9) | |
| H7A | −0.044043 | 0.500341 | 0.698061 | 0.047* | |
| H7B | 0.089098 | 0.407663 | 0.702043 | 0.047* | |
| C2 | 0.0650 (3) | 0.6893 (4) | 0.57597 (14) | 0.0328 (8) | |
| H2A | 0.003612 | 0.619174 | 0.555523 | 0.039* | |
| H2B | 0.076571 | 0.790207 | 0.557356 | 0.039* | |
| C24 | 0.4503 (4) | 0.8151 (5) | 0.47750 (16) | 0.0414 (10) | |
| H24A | 0.390577 | 0.904225 | 0.480668 | 0.062* | |
| H24B | 0.488065 | 0.825186 | 0.445837 | 0.062* | |
| H24C | 0.518329 | 0.818347 | 0.505466 | 0.062* | |
| C16 | 0.3943 (4) | 0.2272 (5) | 0.66066 (16) | 0.0407 (9) | |
| H16 | 0.422015 | 0.126906 | 0.648747 | 0.049* | |
| C3 | 0.0176 (4) | 0.7253 (5) | 0.62797 (15) | 0.0437 (10) | |
| H3A | 0.032731 | 0.839800 | 0.637102 | 0.052* | |
| H3B | −0.075173 | 0.702826 | 0.626991 | 0.052* | |
| C15 | 0.4254 (4) | 0.2850 (5) | 0.70806 (16) | 0.0458 (10) | |
| H15 | 0.478094 | 0.234306 | 0.734412 | 0.055* | |
| C34 | −0.2202 (4) | 0.2733 (6) | 0.68726 (17) | 0.0541 (12) | |
| H34A | −0.169792 | 0.249093 | 0.719228 | 0.081* | |
| H34B | −0.291094 | 0.196567 | 0.681554 | 0.081* | |
| H34C | −0.254383 | 0.382966 | 0.688193 | 0.081* | |
| C14 | 0.3707 (5) | 0.5456 (6) | 0.75403 (16) | 0.0577 (12) | |
| H14A | 0.380595 | 0.656728 | 0.742796 | 0.087* | |
| H14B | 0.444214 | 0.516161 | 0.777864 | 0.087* | |
| H14C | 0.291865 | 0.536478 | 0.770330 | 0.087* | |
| O1 | 0.5896 (4) | 0.8829 (4) | 0.61817 (11) | 0.0659 (10) | |
| O2 | 0.551 (2) | 0.904 (3) | 0.7022 (7) | 0.089 (6) | 0.5 |
| O3 | 0.5625 (15) | 0.6503 (12) | 0.6636 (6) | 0.074 (4) | 0.5 |
| O4 | 0.7476 (8) | 0.803 (3) | 0.6829 (7) | 0.093 (6) | 0.5 |
| O4' | 0.7405 (11) | 0.851 (3) | 0.6894 (7) | 0.109 (7) | 0.5 |
| O3' | 0.604 (2) | 0.6372 (13) | 0.6674 (8) | 0.124 (8) | 0.5 |
| O2' | 0.526 (2) | 0.870 (3) | 0.7006 (9) | 0.094 (7) | 0.5 |