x | y | z | Uiso*/Ueq | Occ. (<1) | |
O1 | 0.51033 (15) | 0.18524 (10) | 0.24325 (14) | 0.0478 (4) | |
O2 | 0.58111 (16) | 0.48802 (10) | 0.17050 (14) | 0.0519 (5) | |
H2 | 0.5650 | 0.5192 | 0.1084 | 0.078* | |
O3 | 0.36199 (16) | 0.38438 (11) | 0.37082 (15) | 0.0565 (5) | |
N1 | 0.45054 (17) | 0.24273 (12) | 0.04951 (16) | 0.0415 (5) | |
H1 | 0.4223 | 0.1907 | 0.0181 | 0.050* | |
N2 | 0.47888 (17) | 0.39142 (12) | 0.00944 (16) | 0.0407 (5) | |
N3 | 0.36553 (17) | 0.50839 (13) | 0.26475 (16) | 0.0436 (5) | |
H3 | 0.4105 | 0.5496 | 0.2520 | 0.052* | |
C1 | 0.5061 (2) | 0.25152 (15) | 0.1789 (2) | 0.0366 (5) | |
C2 | 0.5537 (2) | 0.33982 (14) | 0.22258 (19) | 0.0348 (5) | |
C3 | 0.5389 (2) | 0.40604 (15) | 0.13651 (19) | 0.0369 (5) | |
C4 | 0.4392 (2) | 0.31040 (16) | −0.0272 (2) | 0.0430 (6) | |
H4 | 0.4004 | 0.2992 | −0.1125 | 0.052* | |
C5 | 0.4234 (2) | 0.44262 (15) | 0.3448 (2) | 0.0414 (6) | |
C6 | 0.5653 (2) | 0.44127 (15) | 0.4011 (2) | 0.0433 (6) | |
H6A | 0.5977 | 0.4429 | 0.4912 | 0.052* | |
H6B | 0.5957 | 0.4945 | 0.3746 | 0.052* | |
C7 | 0.6153 (2) | 0.35575 (14) | 0.36151 (19) | 0.0385 (5) | |
H7 | 0.5905 | 0.3047 | 0.3988 | 0.046* | |
C8 | 0.7589 (2) | 0.35570 (16) | 0.4198 (2) | 0.0493 (6) | |
C9 | 0.822 (3) | 0.3612 (18) | 0.342 (3) | 0.059 (4) | 0.51 (3) |
H9 | 0.7759 | 0.3626 | 0.2559 | 0.071* | 0.51 (3) |
C9' | 0.838 (3) | 0.382 (2) | 0.370 (3) | 0.069 (5) | 0.49 (3) |
H9' | 0.8043 | 0.4040 | 0.2884 | 0.082* | 0.49 (3) |
C10 | 0.952 (3) | 0.3646 (19) | 0.392 (3) | 0.074 (4) | 0.51 (3) |
H10 | 0.9918 | 0.3698 | 0.3383 | 0.089* | 0.51 (3) |
C10' | 0.970 (3) | 0.377 (2) | 0.437 (2) | 0.083 (6) | 0.49 (3) |
H10' | 1.0222 | 0.3923 | 0.3991 | 0.100* | 0.49 (3) |
C11 | 1.025 (4) | 0.361 (2) | 0.517 (3) | 0.072 (6) | 0.51 (3) |
C11' | 1.023 (4) | 0.350 (3) | 0.561 (3) | 0.080 (8) | 0.49 (3) |
C12 | 0.964 (2) | 0.3535 (19) | 0.596 (2) | 0.082 (5) | 0.51 (3) |
H12 | 1.0112 | 0.3506 | 0.6818 | 0.098* | 0.51 (3) |
C12' | 0.943 (3) | 0.3240 (16) | 0.611 (2) | 0.084 (5) | 0.49 (3) |
H12' | 0.9764 | 0.3037 | 0.6925 | 0.101* | 0.49 (3) |
C13 | 0.833 (4) | 0.351 (2) | 0.545 (4) | 0.070 (6) | 0.51 (3) |
H13 | 0.7942 | 0.3453 | 0.5991 | 0.084* | 0.51 (3) |
C13' | 0.813 (4) | 0.327 (2) | 0.544 (4) | 0.070 (5) | 0.49 (3) |
H13' | 0.7611 | 0.3088 | 0.5821 | 0.084* | 0.49 (3) |
C14 | 1.1676 (18) | 0.3628 (15) | 0.573 (2) | 0.110 (5) | 0.51 (3) |
H14A | 1.1995 | 0.3023 | 0.5824 | 0.164* | 0.51 (3) |
H14B | 1.1991 | 0.3914 | 0.6534 | 0.164* | 0.51 (3) |
H14C | 1.1948 | 0.3960 | 0.5194 | 0.164* | 0.51 (3) |
C14' | 1.1691 (19) | 0.3465 (18) | 0.635 (2) | 0.121 (7) | 0.49 (3) |
H14D | 1.1905 | 0.3341 | 0.7209 | 0.181* | 0.49 (3) |
H14E | 1.2045 | 0.4035 | 0.6277 | 0.181* | 0.49 (3) |
H14F | 1.2024 | 0.2998 | 0.6011 | 0.181* | 0.49 (3) |
C15 | 0.2281 (2) | 0.51310 (17) | 0.1977 (2) | 0.0539 (7) | |
H15 | 0.1881 | 0.5034 | 0.2546 | 0.065* | |
C16 | 0.1793 (3) | 0.4455 (2) | 0.0910 (3) | 0.0839 (10) | |
H16A | 0.2334 | 0.3927 | 0.1108 | 0.101* | |
H16B | 0.0941 | 0.4264 | 0.0743 | 0.101* | |
C17 | 0.1810 (3) | 0.4946 (3) | −0.0198 (3) | 0.1004 (12) | |
H17A | 0.2484 | 0.4714 | −0.0390 | 0.121* | |
H17B | 0.1014 | 0.4860 | −0.0921 | 0.121* | |
C18 | 0.2015 (3) | 0.5919 (3) | 0.0119 (3) | 0.0961 (12) | |
H18A | 0.1392 | 0.6282 | −0.0534 | 0.115* | |
H18B | 0.2851 | 0.6103 | 0.0221 | 0.115* | |
C19 | 0.1885 (3) | 0.60299 (19) | 0.1318 (3) | 0.0689 (8) | |
H19A | 0.1018 | 0.6169 | 0.1158 | 0.083* | |
H19B | 0.2428 | 0.6510 | 0.1816 | 0.083* |