x | y | z | Uiso*/Ueq | Occ. (<1) | |
Cu1 | 0.36105 (6) | 0.80395 (7) | 0.13634 (4) | 0.0517 (3) | |
O1 | 0.2503 (4) | 0.7985 (4) | 0.2037 (2) | 0.0875 (17) | |
H1C | 0.2344 | 0.8634 | 0.2107 | 0.105* | |
H1D | 0.2314 | 0.7597 | 0.2361 | 0.105* | |
P1 | 0.50924 (12) | 0.81613 (14) | 0.18770 (8) | 0.0460 (4) | |
P2 | 0.29834 (12) | 0.72605 (14) | 0.03854 (8) | 0.0464 (4) | |
C1 | 0.6043 (4) | 0.8457 (5) | 0.1314 (3) | 0.0463 (15) | |
C2 | 0.5854 (5) | 0.9201 (6) | 0.0780 (3) | 0.0606 (19) | |
H2 | 0.5247 | 0.9510 | 0.0715 | 0.073* | |
C3 | 0.6543 (6) | 0.9483 (6) | 0.0352 (4) | 0.069 (2) | |
H3 | 0.6399 | 0.9972 | −0.0003 | 0.082* | |
C4 | 0.7436 (6) | 0.9051 (6) | 0.0442 (4) | 0.067 (2) | |
H4 | 0.7902 | 0.9242 | 0.0149 | 0.081* | |
C5 | 0.7649 (5) | 0.8330 (6) | 0.0971 (4) | 0.068 (2) | |
H5 | 0.8265 | 0.8044 | 0.1038 | 0.082* | |
C6 | 0.6956 (5) | 0.8025 (6) | 0.1404 (3) | 0.0583 (18) | |
H6 | 0.7105 | 0.7530 | 0.1756 | 0.070* | |
C7 | 0.5344 (5) | 0.9112 (5) | 0.2578 (3) | 0.0512 (17) | |
C8 | 0.6274 (5) | 0.9386 (6) | 0.2829 (3) | 0.0610 (19) | |
H8 | 0.6793 | 0.9041 | 0.2652 | 0.073* | |
C9 | 0.6440 (6) | 1.0154 (6) | 0.3332 (4) | 0.070 (2) | |
H9 | 0.7066 | 1.0337 | 0.3487 | 0.084* | |
C10 | 0.5692 (7) | 1.0643 (7) | 0.3602 (4) | 0.077 (2) | |
H10 | 0.5807 | 1.1151 | 0.3950 | 0.092* | |
C11 | 0.4772 (6) | 1.0403 (7) | 0.3370 (4) | 0.083 (3) | |
H11 | 0.4262 | 1.0753 | 0.3554 | 0.100* | |
C12 | 0.4599 (5) | 0.9630 (6) | 0.2857 (3) | 0.067 (2) | |
H12 | 0.3970 | 0.9462 | 0.2702 | 0.080* | |
C13 | 0.5397 (5) | 0.6851 (5) | 0.2224 (3) | 0.0527 (17) | |
C14 | 0.5584 (6) | 0.6645 (6) | 0.2916 (4) | 0.077 (2) | |
H14 | 0.5589 | 0.7206 | 0.3234 | 0.092* | |
C15 | 0.5764 (7) | 0.5595 (8) | 0.3144 (5) | 0.105 (3) | |
H15 | 0.5880 | 0.5459 | 0.3614 | 0.126* | |
C16 | 0.5774 (8) | 0.4772 (8) | 0.2688 (5) | 0.106 (3) | |
H16 | 0.5910 | 0.4078 | 0.2845 | 0.127* | |
C17 | 0.5585 (7) | 0.4957 (7) | 0.2005 (5) | 0.094 (3) | |
H17 | 0.5586 | 0.4392 | 0.1691 | 0.113* | |
C18 | 0.5394 (6) | 0.5986 (6) | 0.1781 (4) | 0.075 (2) | |
H18 | 0.5257 | 0.6105 | 0.1311 | 0.090* | |
C19 | 0.3094 (4) | 0.5817 (5) | 0.0445 (3) | 0.0479 (16) | |
C20 | 0.2846 (5) | 0.5319 (6) | 0.1046 (4) | 0.067 (2) | |
H20 | 0.2710 | 0.5738 | 0.1422 | 0.080* | |
C21 | 0.2797 (6) | 0.4224 (7) | 0.1093 (4) | 0.077 (2) | |
H21 | 0.2616 | 0.3908 | 0.1496 | 0.092* | |
C22 | 0.3010 (6) | 0.3593 (7) | 0.0560 (4) | 0.077 (2) | |
H22 | 0.2961 | 0.2849 | 0.0593 | 0.092* | |
C23 | 0.3296 (6) | 0.4054 (7) | −0.0029 (4) | 0.081 (2) | |
H23 | 0.3467 | 0.3624 | −0.0392 | 0.097* | |
C24 | 0.3332 (5) | 0.5159 (6) | −0.0084 (4) | 0.066 (2) | |
H24 | 0.3521 | 0.5466 | −0.0488 | 0.080* | |
C25 | 0.1693 (5) | 0.7425 (6) | 0.0208 (3) | 0.0487 (16) | |
C26 | 0.1270 (5) | 0.8370 (6) | 0.0406 (4) | 0.070 (2) | |
H26 | 0.1638 | 0.8891 | 0.0645 | 0.084* | |
C27 | 0.0280 (6) | 0.8544 (8) | 0.0245 (4) | 0.083 (3) | |
H27 | −0.0007 | 0.9177 | 0.0380 | 0.099* | |
C28 | −0.0256 (6) | 0.7771 (8) | −0.0113 (4) | 0.079 (2) | |
H28 | −0.0904 | 0.7894 | −0.0235 | 0.095* | |
C29 | 0.0150 (5) | 0.6832 (7) | −0.0291 (4) | 0.073 (2) | |
H29 | −0.0223 | 0.6302 | −0.0520 | 0.088* | |
C30 | 0.1115 (5) | 0.6663 (6) | −0.0133 (3) | 0.0610 (19) | |
H30 | 0.1386 | 0.6016 | −0.0259 | 0.073* | |
C31 | 0.3468 (5) | 0.7605 (5) | −0.0425 (3) | 0.0512 (17) | |
C32 | 0.4439 (5) | 0.7700 (6) | −0.0454 (4) | 0.065 (2) | |
H32 | 0.4840 | 0.7570 | −0.0057 | 0.078* | |
C33 | 0.4846 (6) | 0.7984 (6) | −0.1059 (4) | 0.074 (2) | |
H33 | 0.5509 | 0.8030 | −0.1069 | 0.089* | |
C34 | 0.4255 (6) | 0.8195 (7) | −0.1639 (4) | 0.076 (2) | |
H34 | 0.4519 | 0.8389 | −0.2046 | 0.091* | |
C35 | 0.3292 (6) | 0.8125 (7) | −0.1625 (4) | 0.080 (2) | |
H35 | 0.2896 | 0.8278 | −0.2021 | 0.096* | |
C36 | 0.2894 (5) | 0.7826 (6) | −0.1026 (3) | 0.067 (2) | |
H36 | 0.2231 | 0.7771 | −0.1023 | 0.080* | |
B1 | 0.2480 (10) | 1.0703 (10) | 0.1638 (6) | 0.086 (3) | |
F1 | 0.3118 (4) | 1.0059 (4) | 0.1338 (2) | 0.0998 (15) | |
F2 | 0.206 (2) | 1.010 (2) | 0.2129 (18) | 0.108 (7) | 0.67 (6) |
F3 | 0.3076 (17) | 1.150 (2) | 0.1979 (18) | 0.134 (9) | 0.67 (6) |
F4 | 0.188 (2) | 1.115 (3) | 0.1190 (10) | 0.134 (10) | 0.67 (6) |
F2' | 0.258 (5) | 1.174 (2) | 0.162 (3) | 0.138 (17) | 0.33 (6) |
F3' | 0.155 (3) | 1.054 (5) | 0.123 (3) | 0.125 (15) | 0.33 (6) |
F4' | 0.232 (5) | 1.050 (6) | 0.228 (2) | 0.110 (15) | 0.33 (6) |