x | y | z | Uiso*/Ueq | ||
Cu1 | 0.16109 (7) | −0.43205 (5) | −0.26049 (5) | 0.02519 (16) | |
Cu2 | 0.80107 (7) | −0.09303 (5) | −0.23584 (5) | 0.02536 (16) | |
O1 | 0.1705 (4) | −0.3628 (3) | −0.3847 (3) | 0.0256 (7) | |
O2 | −0.0358 (4) | −0.5775 (3) | −0.4088 (3) | 0.0256 (7) | |
O3 | 0.0280 (5) | −0.3375 (4) | −0.1957 (4) | 0.0411 (9) | |
O4 | 0.3402 (5) | −0.5415 (4) | −0.2903 (3) | 0.0421 (9) | |
O5 | 0.2179 (6) | −0.7368 (4) | −0.4051 (4) | 0.0650 (13) | |
O6 | 0.2292 (5) | −0.6055 (3) | −0.4905 (3) | 0.0406 (9) | |
O7 | 0.8412 (4) | −0.1491 (3) | −0.0993 (3) | 0.0260 (7) | |
O8 | 0.9916 (4) | 0.0660 (3) | −0.1073 (3) | 0.0264 (7) | |
O9 | 0.9512 (4) | −0.1775 (3) | −0.3019 (3) | 0.0342 (8) | |
H24 | 0.8965 | −0.2413 | −0.3686 | 0.08 (3)* | |
O10 | 0.6195 (5) | −0.0053 (4) | −0.1877 (3) | 0.0470 (10) | |
O11 | 0.7199 (6) | 0.1888 (4) | −0.0798 (5) | 0.0727 (15) | |
O12 | 0.7466 (6) | 0.0644 (4) | 0.0110 (4) | 0.0639 (13) | |
N1 | 0.1741 (5) | −0.4997 (4) | −0.1337 (4) | 0.0303 (10) | |
N2 | 0.3849 (5) | −0.3083 (4) | −0.1229 (4) | 0.0306 (10) | |
N3 | 0.4829 (6) | −0.2153 (5) | −0.1376 (5) | 0.0483 (13) | |
N4 | 0.2618 (5) | −0.6290 (4) | −0.3950 (4) | 0.0343 (10) | |
N5 | 0.7526 (5) | −0.0355 (4) | −0.3705 (4) | 0.0287 (9) | |
N6 | 0.5987 (5) | −0.2449 (4) | −0.3691 (3) | 0.0277 (9) | |
N7 | 0.5443 (6) | −0.3515 (4) | −0.3500 (4) | 0.0345 (10) | |
N8 | 0.6948 (6) | 0.0835 (5) | −0.0856 (4) | 0.0415 (12) | |
C1 | 0.0535 (8) | −0.5935 (5) | −0.1446 (5) | 0.0396 (13) | |
H1 | −0.0475 | −0.6368 | −0.2208 | 0.048* | |
C2 | 0.0702 (9) | −0.6314 (5) | −0.0462 (6) | 0.0503 (16) | |
H2 | −0.0178 | −0.6988 | −0.0545 | 0.060* | |
C3 | 0.2192 (8) | −0.5670 (5) | 0.0630 (5) | 0.0472 (15) | |
H3 | 0.2353 | −0.5910 | 0.1308 | 0.057* | |
C4 | 0.3432 (8) | −0.4695 (6) | 0.0739 (5) | 0.0468 (15) | |
H4 | 0.4456 | −0.4256 | 0.1490 | 0.056* | |
C5 | 0.3192 (7) | −0.4341 (5) | −0.0259 (4) | 0.0316 (12) | |
C6 | 0.4383 (6) | −0.3281 (5) | −0.0245 (5) | 0.0362 (13) | |
C7 | 0.6073 (7) | −0.2464 (6) | 0.0880 (5) | 0.0503 (16) | |
H7A | 0.6882 | −0.2226 | 0.0606 | 0.076* | |
H7B | 0.6354 | −0.2921 | 0.1398 | 0.076* | |
H7C | 0.6076 | −0.1718 | 0.1366 | 0.076* | |
C8 | 0.0597 (6) | −0.4386 (4) | −0.4928 (4) | 0.0221 (10) | |
C9 | 0.8353 (7) | 0.0747 (5) | −0.3624 (5) | 0.0346 (12) | |
H9 | 0.9293 | 0.1336 | −0.2851 | 0.042* | |
C10 | 0.7900 (7) | 0.1081 (5) | −0.4626 (5) | 0.0425 (14) | |
H10 | 0.8512 | 0.1884 | −0.4548 | 0.051* | |
C11 | 0.6536 (7) | 0.0212 (6) | −0.5740 (5) | 0.0414 (14) | |
H11 | 0.6201 | 0.0418 | −0.6442 | 0.050* | |
C12 | 0.5649 (7) | −0.0957 (5) | −0.5847 (5) | 0.0374 (13) | |
H12 | 0.4699 | −0.1549 | −0.6613 | 0.045* | |
C13 | 0.6171 (6) | −0.1254 (5) | −0.4813 (4) | 0.0292 (11) | |
C14 | 0.5375 (6) | −0.2435 (5) | −0.4771 (4) | 0.0288 (11) | |
C15 | 0.3982 (6) | −0.3556 (5) | −0.5918 (5) | 0.0392 (13) | |
H15A | 0.4234 | −0.4267 | −0.5971 | 0.059* | |
H15B | 0.3837 | −0.3385 | −0.6659 | 0.059* | |
H15C | 0.2969 | −0.3744 | −0.5871 | 0.059* | |
C16 | 0.9575 (5) | −0.0615 (4) | 0.0021 (4) | 0.0217 (10) | |
C17 | 1.0924 (8) | −0.0986 (6) | −0.2984 (6) | 0.0484 (15) | |
H17A | 1.0615 | −0.0565 | −0.3535 | 0.073* | |
H17B | 1.1430 | −0.1476 | −0.3263 | 0.073* | |
H17C | 1.1708 | −0.0368 | −0.2131 | 0.073* | |
H18 | 0.107 (6) | −0.277 (4) | −0.112 (3) | 0.058 (19)* | |
H19 | −0.001 (7) | −0.277 (4) | −0.220 (5) | 0.050 (17)* | |
H20 | 0.418 (8) | −0.186 (6) | −0.190 (5) | 0.09 (3)* | |
H21 | 0.570 (7) | −0.154 (6) | −0.055 (4) | 0.12 (3)* | |
H22 | 0.437 (4) | −0.406 (4) | −0.420 (4) | 0.055 (18)* | |
H23 | 0.559 (8) | −0.332 (6) | −0.268 (3) | 0.07 (2)* |