x | y | z | Uiso*/Ueq | Occ. (<1) | |
O2 | 0.1880 (2) | 0.32007 (19) | 0.36008 (8) | 0.0785 (5) | |
O3 | 0.5181 (2) | 0.34987 (18) | 0.41423 (7) | 0.0648 (4) | |
O4 | 0.69301 (19) | 0.57836 (15) | 0.18323 (6) | 0.0575 (3) | |
O5 | 1.0269 (2) | 0.56449 (19) | 0.22771 (8) | 0.0732 (4) | |
C15 | 0.7126 (3) | 0.45921 (19) | 0.29059 (8) | 0.0457 (4) | |
H15 | 0.798508 | 0.415501 | 0.322444 | 0.055* | |
C13 | 0.3847 (3) | 0.36674 (19) | 0.36123 (9) | 0.0466 (4) | |
C14 | 0.4977 (3) | 0.44695 (18) | 0.30158 (8) | 0.0453 (4) | |
H14 | 0.411762 | 0.491313 | 0.269994 | 0.054* | |
C16 | 0.8265 (3) | 0.53832 (18) | 0.23060 (8) | 0.0445 (4) | |
O1 | 0.3504 (2) | 0.16999 (17) | 0.50962 (7) | 0.0673 (4) | |
N1 | 0.12900 (19) | 0.08762 (16) | 0.60010 (6) | 0.0421 (3) | |
N2 | 0.65707 (19) | 0.00872 (15) | 0.85784 (6) | 0.0380 (3) | |
C2 | 0.0229 (3) | 0.2911 (2) | 0.54231 (10) | 0.0578 (5) | |
H2A | −0.043039 | 0.281057 | 0.494497 | 0.069* | |
H2B | 0.094453 | 0.399740 | 0.553553 | 0.069* | |
C1 | 0.1861 (2) | 0.17907 (19) | 0.54731 (8) | 0.0445 (4) | |
C3 | −0.1513 (3) | 0.2442 (3) | 0.59673 (12) | 0.0758 (6) | |
H3A | −0.168967 | 0.334814 | 0.629641 | 0.091* | |
H3B | −0.293254 | 0.203854 | 0.572933 | 0.091* | |
C4 | −0.0716 (3) | 0.1172 (2) | 0.63662 (10) | 0.0576 (4) | |
H4A | −0.039682 | 0.153881 | 0.686613 | 0.069* | |
H4B | −0.181912 | 0.022144 | 0.633910 | 0.069* | |
C5 | 0.2587 (3) | −0.02922 (19) | 0.62190 (8) | 0.0458 (4) | |
H5A | 0.370750 | −0.043844 | 0.586468 | 0.055* | |
H5B | 0.162152 | −0.129865 | 0.623917 | 0.055* | |
C6 | 0.3680 (2) | 0.01937 (19) | 0.69249 (8) | 0.0453 (4) | |
C7 | 0.4569 (3) | 0.0611 (2) | 0.74894 (9) | 0.0476 (4) | |
C8 | 0.5696 (3) | 0.1275 (2) | 0.81681 (9) | 0.0526 (4) | |
H8A | 0.466071 | 0.177765 | 0.846459 | 0.063* | |
H8B | 0.691969 | 0.208802 | 0.806785 | 0.063* | |
C9 | 0.8224 (3) | −0.0784 (2) | 0.82116 (8) | 0.0463 (4) | |
H9A | 0.963732 | −0.010026 | 0.817488 | 0.056* | |
H9B | 0.769788 | −0.122425 | 0.773541 | 0.056* | |
C10 | 0.8423 (3) | −0.2081 (3) | 0.86974 (11) | 0.0690 (5) | |
H10A | 0.867468 | −0.304045 | 0.841843 | 0.083* | |
H10B | 0.964896 | −0.175271 | 0.903809 | 0.083* | |
C11 | 0.6245 (3) | −0.2359 (3) | 0.90830 (12) | 0.0729 (6) | |
H11A | 0.548597 | −0.343053 | 0.896019 | 0.087* | |
H11B | 0.649915 | −0.220532 | 0.959802 | 0.087* | |
C12 | 0.4880 (3) | −0.1170 (2) | 0.88405 (9) | 0.0561 (4) | |
H12A | 0.383755 | −0.164457 | 0.845940 | 0.067* | |
H12B | 0.406420 | −0.074741 | 0.923545 | 0.067* | |
H4 | 0.773 (3) | 0.632 (3) | 0.1495 (10) | 0.089 (7)* | |
H3 | 0.440 (4) | 0.291 (3) | 0.4458 (11) | 0.098 (8)* | |
H2 | 0.724 (3) | 0.068 (2) | 0.8967 (10) | 0.053 (5)* | |
O6 | 0.8934 (4) | 0.7598 (3) | 0.10050 (12) | 0.0504 (5) | 0.855 (4) |
O7 | 1.1822 (4) | 0.7858 (2) | 0.02939 (11) | 0.0519 (4) | 0.855 (4) |
C17 | 1.0122 (5) | 0.7065 (2) | 0.05155 (12) | 0.0381 (5) | 0.855 (4) |
C18 | 0.9417 (3) | 0.5389 (2) | 0.02174 (10) | 0.0442 (5) | 0.855 (4) |
H18 | 0.804798 | 0.487027 | 0.035288 | 0.053* | 0.855 (4) |
O6A | 0.939 (3) | 0.737 (2) | 0.0861 (11) | 0.0504 (5) | 0.145 (4) |
O7A | 1.239 (2) | 0.8253 (18) | 0.0278 (9) | 0.0519 (4) | 0.145 (4) |
C17A | 1.096 (3) | 0.7175 (18) | 0.0433 (9) | 0.0381 (5) | 0.145 (4) |
C18A | 1.074 (2) | 0.5595 (14) | 0.0004 (6) | 0.0442 (5) | 0.145 (4) |
H18A | 1.189497 | 0.548224 | −0.030918 | 0.053* | 0.145 (4) |