x | y | z | Uiso*/Ueq | ||
N1 | −0.1052 (3) | 0.5029 (2) | 0.13830 (18) | 0.0445 (6) | |
H1A | −0.1408 | 0.4496 | 0.1090 | 0.053* | |
O1 | 0.3009 (2) | 0.3113 (2) | 0.08820 (18) | 0.0586 (6) | |
C1 | 0.2144 (3) | 0.5855 (3) | 0.2059 (2) | 0.0334 (6) | |
H1B | 0.2859 | 0.5329 | 0.1441 | 0.040* | |
O2 | 0.1188 (3) | 0.2409 (2) | 0.05471 (17) | 0.0555 (6) | |
N2 | 0.1837 (3) | 0.9546 (2) | 0.14191 (17) | 0.0396 (6) | |
H2A | 0.1767 | 1.0211 | 0.0985 | 0.048* | |
C2 | 0.0646 (3) | 0.5803 (3) | 0.1908 (2) | 0.0341 (6) | |
O3 | 0.2455 (2) | 0.6468 (2) | −0.02476 (15) | 0.0486 (5) | |
C3 | −0.0884 (3) | 0.6830 (3) | 0.2299 (2) | 0.0359 (6) | |
O4 | 0.1821 (3) | 0.8813 (2) | −0.05567 (15) | 0.0529 (6) | |
C4 | −0.1512 (3) | 0.8120 (3) | 0.2943 (2) | 0.0439 (7) | |
H4A | −0.0880 | 0.8485 | 0.3207 | 0.053* | |
F | 0.6593 (3) | 0.3395 (3) | 0.38335 (19) | 0.1028 (8) | |
C5 | −0.3065 (4) | 0.8827 (3) | 0.3173 (2) | 0.0522 (8) | |
H5B | −0.3483 | 0.9676 | 0.3601 | 0.063* | |
C6 | −0.4039 (4) | 0.8314 (3) | 0.2787 (3) | 0.0545 (8) | |
H6A | −0.5090 | 0.8841 | 0.2951 | 0.065* | |
C7 | −0.3497 (4) | 0.7059 (3) | 0.2175 (3) | 0.0518 (8) | |
H7A | −0.4154 | 0.6715 | 0.1924 | 0.062* | |
C8 | −0.1906 (3) | 0.6313 (3) | 0.1940 (2) | 0.0394 (7) | |
C9 | 0.0469 (3) | 0.4723 (3) | 0.1365 (2) | 0.0368 (6) | |
C10 | 0.1559 (4) | 0.3315 (3) | 0.0883 (2) | 0.0416 (7) | |
C11 | 0.4154 (4) | 0.1713 (4) | 0.0498 (3) | 0.0767 (11) | |
H11A | 0.5149 | 0.1686 | 0.0529 | 0.115* | |
H11B | 0.4049 | 0.1537 | −0.0215 | 0.115* | |
H11C | 0.4031 | 0.0977 | 0.0921 | 0.115* | |
C12 | 0.2062 (3) | 0.7399 (3) | 0.2047 (2) | 0.0312 (6) | |
C13 | 0.1975 (3) | 0.8347 (3) | 0.2903 (2) | 0.0331 (6) | |
C14 | 0.2017 (3) | 0.8230 (3) | 0.3985 (2) | 0.0416 (7) | |
H14A | 0.2120 | 0.7368 | 0.4295 | 0.050* | |
C15 | 0.1906 (4) | 0.9398 (3) | 0.4581 (2) | 0.0517 (8) | |
H15A | 0.1949 | 0.9317 | 0.5297 | 0.062* | |
C16 | 0.1728 (4) | 1.0709 (3) | 0.4134 (3) | 0.0547 (9) | |
H16A | 0.1632 | 1.1488 | 0.4563 | 0.066* | |
C17 | 0.1692 (4) | 1.0876 (3) | 0.3093 (2) | 0.0489 (8) | |
H17A | 0.1586 | 1.1748 | 0.2799 | 0.059* | |
C18 | 0.1821 (3) | 0.9681 (3) | 0.2474 (2) | 0.0373 (7) | |
C19 | 0.1986 (3) | 0.8161 (3) | 0.1163 (2) | 0.0339 (6) | |
C20 | 0.2100 (3) | 0.7701 (3) | 0.0063 (2) | 0.0376 (7) | |
C21 | 0.1995 (4) | 0.8471 (4) | −0.1662 (2) | 0.0666 (10) | |
H21A | 0.1770 | 0.9343 | −0.2036 | 0.100* | |
H21B | 0.1303 | 0.8053 | −0.1797 | 0.100* | |
H21C | 0.3027 | 0.7788 | −0.1891 | 0.100* | |
C22 | 0.2846 (3) | 0.5040 (3) | 0.2992 (2) | 0.0367 (7) | |
C23 | 0.4402 (3) | 0.4571 (3) | 0.3005 (2) | 0.0449 (7) | |
H23A | 0.5000 | 0.4746 | 0.2449 | 0.054* | |
C24 | 0.5055 (4) | 0.3846 (4) | 0.3845 (3) | 0.0548 (8) | |
C25 | 0.4234 (4) | 0.3559 (4) | 0.4673 (3) | 0.0629 (10) | |
H25A | 0.4706 | 0.3062 | 0.5232 | 0.076* | |
C26 | 0.2694 (4) | 0.4020 (4) | 0.4664 (3) | 0.0639 (10) | |
H26A | 0.2105 | 0.3844 | 0.5226 | 0.077* | |
C27 | 0.2007 (4) | 0.4745 (3) | 0.3822 (2) | 0.0491 (8) | |
H27A | 0.0963 | 0.5036 | 0.3820 | 0.059* |