x | y | z | Uiso*/Ueq | ||
F | 0.1008 (3) | 1.1359 (3) | 0.64799 (15) | 0.0892 (8) | |
N1 | −0.4074 (3) | 1.1149 (3) | 0.58021 (16) | 0.0475 (7) | |
H1A | −0.4582 | 1.1074 | 0.5363 | 0.057* | |
O1 | −0.3400 (3) | 0.8585 (3) | 0.53292 (16) | 0.0649 (7) | |
C1 | −0.1205 (3) | 0.9767 (3) | 0.75362 (18) | 0.0355 (7) | |
H1B | −0.0473 | 0.9276 | 0.7172 | 0.043* | |
N2 | −0.1865 (3) | 0.6560 (3) | 0.93763 (16) | 0.0444 (7) | |
H2A | −0.1563 | 0.5744 | 0.9718 | 0.053* | |
O2 | −0.1486 (3) | 0.7970 (3) | 0.62507 (17) | 0.0638 (7) | |
C2 | −0.2422 (3) | 1.0600 (3) | 0.69080 (18) | 0.0380 (7) | |
O3 | 0.1216 (3) | 0.5759 (2) | 0.90831 (16) | 0.0634 (7) | |
C3 | −0.3183 (4) | 1.1998 (3) | 0.68783 (19) | 0.0417 (8) | |
O4 | 0.1394 (2) | 0.7613 (2) | 0.79087 (14) | 0.0507 (6) | |
C4 | −0.3137 (4) | 1.3049 (3) | 0.7359 (2) | 0.0529 (9) | |
H4A | −0.2488 | 1.2893 | 0.7830 | 0.064* | |
C5 | −0.4062 (4) | 1.4314 (4) | 0.7129 (2) | 0.0606 (10) | |
H5A | −0.4018 | 1.5015 | 0.7443 | 0.073* | |
C6 | −0.5063 (4) | 1.4570 (4) | 0.6435 (2) | 0.0605 (10) | |
H6A | −0.5680 | 1.5433 | 0.6299 | 0.073* | |
C7 | −0.5152 (4) | 1.3575 (4) | 0.5952 (2) | 0.0551 (9) | |
H7A | −0.5813 | 1.3751 | 0.5486 | 0.066* | |
C8 | −0.4223 (4) | 1.2284 (4) | 0.6177 (2) | 0.0467 (8) | |
C9 | −0.2988 (3) | 1.0132 (3) | 0.62295 (19) | 0.0393 (7) | |
C10 | −0.2664 (4) | 0.8840 (4) | 0.5891 (2) | 0.0467 (8) | |
C11 | −0.1055 (5) | 0.6707 (4) | 0.5897 (3) | 0.0861 (14) | |
H11A | −0.1634 | 0.5930 | 0.6234 | 0.103* | |
H11B | −0.1327 | 0.6921 | 0.5275 | 0.103* | |
C12 | 0.0510 (7) | 0.6258 (8) | 0.5943 (5) | 0.178 (3) | |
H12A | 0.0736 | 0.5438 | 0.5691 | 0.267* | |
H12B | 0.0778 | 0.6005 | 0.6559 | 0.267* | |
H12C | 0.1089 | 0.7021 | 0.5609 | 0.267* | |
C13 | −0.1830 (3) | 0.8604 (3) | 0.82871 (18) | 0.0353 (7) | |
C14 | −0.3323 (3) | 0.8555 (3) | 0.8754 (2) | 0.0405 (8) | |
C15 | −0.4693 (4) | 0.9485 (4) | 0.8693 (2) | 0.0479 (8) | |
H15A | −0.4763 | 1.0351 | 0.8261 | 0.057* | |
C16 | −0.5897 (4) | 0.9099 (4) | 0.9272 (2) | 0.0622 (10) | |
H16A | −0.6795 | 0.9711 | 0.9231 | 0.075* | |
C17 | −0.5836 (4) | 0.7812 (4) | 0.9929 (2) | 0.0620 (10) | |
H17A | −0.6685 | 0.7585 | 1.0318 | 0.074* | |
C18 | −0.4548 (4) | 0.6886 (4) | 1.0008 (2) | 0.0528 (9) | |
H18A | −0.4508 | 0.6023 | 1.0442 | 0.063* | |
C19 | −0.3295 (4) | 0.7259 (3) | 0.9426 (2) | 0.0422 (8) | |
C20 | −0.0989 (3) | 0.7352 (3) | 0.87031 (19) | 0.0376 (7) | |
C21 | 0.0629 (4) | 0.6816 (3) | 0.8594 (2) | 0.0418 (8) | |
C22 | 0.2998 (4) | 0.7133 (4) | 0.7765 (2) | 0.0571 (10) | |
H22A | 0.3098 | 0.6184 | 0.7649 | 0.069* | |
H22B | 0.3553 | 0.7094 | 0.8293 | 0.069* | |
C23 | 0.3614 (5) | 0.8187 (5) | 0.6976 (3) | 0.0827 (13) | |
H23A | 0.4676 | 0.7904 | 0.6858 | 0.124* | |
H23B | 0.3513 | 0.9120 | 0.7100 | 0.124* | |
H23C | 0.3053 | 0.8218 | 0.6460 | 0.124* | |
C24 | −0.0307 (3) | 1.0737 (3) | 0.7890 (2) | 0.0382 (7) | |
C25 | −0.0470 (4) | 1.0918 (3) | 0.8758 (2) | 0.0465 (8) | |
H25A | −0.1161 | 1.0400 | 0.9167 | 0.056* | |
C26 | 0.0363 (5) | 1.1848 (4) | 0.9036 (3) | 0.0654 (11) | |
H26A | 0.0206 | 1.1967 | 0.9620 | 0.078* | |
C27 | 0.1401 (5) | 1.2582 (4) | 0.8465 (3) | 0.0695 (11) | |
H27A | 0.1957 | 1.3209 | 0.8654 | 0.083* | |
C28 | 0.1636 (5) | 1.2406 (4) | 0.7610 (3) | 0.0780 (12) | |
H28A | 0.2370 | 1.2889 | 0.7216 | 0.094* | |
C29 | 0.0772 (4) | 1.1507 (4) | 0.7339 (2) | 0.0564 (9) |