x | y | z | Uiso*/Ueq | ||
O1A | 0.5807 (2) | 0.15502 (11) | 0.58196 (11) | 0.0590 (4) | |
O2A | 0.5429 (2) | 0.34467 (10) | 0.59022 (10) | 0.0501 (3) | |
N1A | −0.1474 (2) | 0.41016 (10) | 0.31368 (9) | 0.0318 (3) | |
N2A | −0.1698 (2) | 0.54167 (10) | 0.14110 (9) | 0.0332 (3) | |
H2AA | −0.2433 | 0.4918 | 0.0891 | 0.040* | |
H2AB | −0.1248 | 0.6053 | 0.1115 | 0.040* | |
C1A | −0.1964 (3) | 0.31162 (14) | 0.36785 (13) | 0.0403 (4) | |
H1AA | −0.2762 | 0.2532 | 0.3195 | 0.048* | |
H1AB | −0.2965 | 0.3308 | 0.4166 | 0.048* | |
C2A | 0.0109 (3) | 0.26602 (13) | 0.42328 (11) | 0.0369 (3) | |
C3A | 0.0366 (3) | 0.15269 (14) | 0.41979 (13) | 0.0446 (4) | |
H3A | −0.0772 | 0.1047 | 0.3811 | 0.054* | |
C4A | 0.2234 (3) | 0.10638 (14) | 0.47100 (14) | 0.0500 (4) | |
H4A | 0.2393 | 0.0285 | 0.4678 | 0.060* | |
C5A | 0.3822 (3) | 0.17849 (14) | 0.52603 (12) | 0.0426 (4) | |
C6A | 0.6796 (3) | 0.25825 (15) | 0.62731 (13) | 0.0466 (4) | |
H6AA | 0.8318 | 0.2712 | 0.6106 | 0.056* | |
H6AB | 0.6907 | 0.2575 | 0.7013 | 0.056* | |
C7A | 0.3587 (3) | 0.29153 (13) | 0.53067 (11) | 0.0375 (3) | |
C8A | 0.1769 (3) | 0.33840 (13) | 0.48093 (12) | 0.0378 (3) | |
H8A | 0.1632 | 0.4165 | 0.4851 | 0.045* | |
C9A | −0.3555 (2) | 0.45704 (13) | 0.27135 (11) | 0.0337 (3) | |
H9AA | −0.4451 | 0.4722 | 0.3254 | 0.040* | |
H9AB | −0.4436 | 0.4028 | 0.2212 | 0.040* | |
C10A | −0.3064 (3) | 0.56353 (13) | 0.22182 (12) | 0.0353 (3) | |
H10A | −0.4481 | 0.5943 | 0.1927 | 0.042* | |
H10B | −0.2245 | 0.6190 | 0.2726 | 0.042* | |
C11A | 0.0375 (2) | 0.48756 (13) | 0.18124 (12) | 0.0349 (3) | |
H11A | 0.1350 | 0.5397 | 0.2300 | 0.042* | |
H11B | 0.1200 | 0.4685 | 0.1256 | 0.042* | |
C12A | −0.0217 (3) | 0.38327 (12) | 0.23225 (11) | 0.0336 (3) | |
H12A | −0.1124 | 0.3295 | 0.1826 | 0.040* | |
H12B | 0.1165 | 0.3483 | 0.2598 | 0.040* | |
O1B | 1.02663 (19) | 0.27812 (9) | −0.04752 (9) | 0.0437 (3) | |
O2B | 1.3475 (2) | 0.26959 (12) | 0.05605 (11) | 0.0591 (4) | |
O3B | 0.8956 (2) | −0.16582 (12) | 0.28622 (10) | 0.0616 (4) | |
O4B | 0.5845 (2) | −0.15818 (12) | 0.18715 (11) | 0.0595 (4) | |
N1B | 0.7773 (2) | −0.12428 (11) | 0.21838 (10) | 0.0409 (3) | |
C1B | 1.0487 (2) | 0.14427 (11) | 0.07692 (11) | 0.0301 (3) | |
C2B | 1.1819 (2) | 0.09318 (13) | 0.15270 (12) | 0.0357 (3) | |
H2B | 1.3335 | 0.1195 | 0.1723 | 0.043* | |
C3B | 1.0959 (3) | 0.00431 (13) | 0.19982 (12) | 0.0369 (3) | |
H3B | 1.1868 | −0.0319 | 0.2505 | 0.044* | |
C4B | 0.8739 (2) | −0.02983 (12) | 0.17066 (11) | 0.0319 (3) | |
C5B | 0.7362 (2) | 0.02062 (12) | 0.09760 (11) | 0.0329 (3) | |
H5B | 0.5832 | −0.0040 | 0.0803 | 0.039* | |
C6B | 0.8256 (2) | 0.10799 (12) | 0.04996 (11) | 0.0329 (3) | |
H6B | 0.7341 | 0.1431 | −0.0013 | 0.039* | |
C7B | 1.1503 (3) | 0.23837 (12) | 0.02427 (12) | 0.0355 (3) | |
O1W | 0.34602 (17) | 0.60766 (9) | 0.01811 (8) | 0.0378 (3) | |
H1WA | 0.4609 | 0.6478 | −0.0004 | 0.057* | |
H1WB | 0.2443 | 0.6571 | 0.0317 | 0.057* |