x | y | z | Uiso*/Ueq | ||
C1 | 0.5675 (3) | −0.0420 (2) | 0.57539 (7) | 0.0345 (5) | |
H1A | 0.5960 | −0.1042 | 0.5573 | 0.041* | |
H1B | 0.6267 | −0.0597 | 0.6005 | 0.041* | |
C2 | 0.6493 (3) | 0.0717 (2) | 0.55918 (6) | 0.0297 (5) | |
H2 | 0.5838 | 0.0930 | 0.5347 | 0.036* | |
C3 | 0.6333 (3) | 0.16870 (18) | 0.58921 (6) | 0.0269 (5) | |
C4 | 0.8242 (3) | 0.18411 (18) | 0.60945 (6) | 0.0267 (5) | |
H4 | 0.8800 | 0.2562 | 0.5999 | 0.032* | |
C5 | 0.9461 (3) | 0.0841 (2) | 0.59303 (7) | 0.0314 (5) | |
H5A | 1.0796 | 0.1060 | 0.5911 | 0.038* | |
H5B | 0.9355 | 0.0164 | 0.6096 | 0.038* | |
C6 | 0.8611 (3) | 0.0616 (2) | 0.55207 (6) | 0.0306 (5) | |
H6 | 0.8961 | −0.0146 | 0.5420 | 0.037* | |
C7 | 0.7957 (4) | 0.10135 (19) | 0.67986 (7) | 0.0364 (6) | |
H7 | 0.7995 | 0.0242 | 0.6727 | 0.044* | |
C8 | 0.8003 (3) | 0.29145 (18) | 0.67510 (6) | 0.0293 (5) | |
C9 | 0.7746 (4) | 0.25703 (19) | 0.71395 (7) | 0.0338 (5) | |
C10 | 0.7892 (3) | 0.48170 (19) | 0.68899 (6) | 0.0327 (5) | |
C11 | 0.7511 (4) | 0.34291 (19) | 0.74423 (7) | 0.0353 (5) | |
C12 | 0.4843 (4) | 0.2341 (2) | 0.59666 (9) | 0.0445 (6) | |
H12A | 0.4935 | 0.2931 | 0.6151 | 0.053* | |
H12B | 0.3697 | 0.2215 | 0.5835 | 0.053* | |
N1 | 0.8142 (3) | 0.19086 (16) | 0.65304 (5) | 0.0310 (4) | |
N2 | 0.7723 (3) | 0.13654 (16) | 0.71662 (6) | 0.0395 (5) | |
N3 | 0.7949 (3) | 0.59520 (16) | 0.67918 (6) | 0.0424 (5) | |
H3A | 0.8106 | 0.6153 | 0.6550 | 0.051* | |
H3B | 0.7829 | 0.6468 | 0.6972 | 0.051* | |
N4 | 0.8083 (3) | 0.40206 (16) | 0.66034 (5) | 0.0331 (5) | |
N5 | 0.7614 (3) | 0.45538 (16) | 0.72814 (5) | 0.0362 (5) | |
O1 | 0.3698 (2) | −0.03239 (15) | 0.58020 (5) | 0.0387 (4) | |
H1 | 0.3405 | −0.0525 | 0.6026 | 0.058* | |
O2 | 0.9107 (3) | 0.15191 (15) | 0.52463 (5) | 0.0422 (5) | |
H2A | 1.0233 | 0.1455 | 0.5183 | 0.063* | |
O3 | 0.7248 (3) | 0.32814 (15) | 0.78032 (5) | 0.0499 (5) | |
O1W | 0.2565 (3) | 0.13435 (18) | 0.49421 (6) | 0.0500 (5) | |
H2W | 0.274 (5) | 0.0919 (17) | 0.4753 (5) | 0.069 (12)* | |
H1W | 0.274 (7) | 0.2029 (6) | 0.4897 (8) | 0.102 (16)* | |
H5C | 0.754 (5) | 0.518 (2) | 0.7470 (8) | 0.080 (10)* |