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. 2022 Apr 7;7(Pt 4):x220364. doi: 10.1107/S2414314622003649
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)