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. 2022 Aug 18;78(Pt 9):922–925. doi: 10.1107/S2056989022007848
x y z Uiso*/Ueq
O1 −0.01619 (5) 0.15240 (7) 0.58519 (4) 0.02331 (13)
H1 −0.0211 (11) 0.0551 (17) 0.5810 (10) 0.035*
O2 0.06628 (5) 0.15275 (7) 0.41710 (4) 0.02433 (13)
O3 0.27892 (5) 0.18850 (8) 0.55047 (5) 0.03248 (16)
O4 0.20771 (5) 0.56774 (9) 0.30204 (4) 0.02884 (15)
N1 0.10667 (5) 0.38567 (7) 0.47826 (4) 0.01780 (13)
N2 0.28454 (5) 0.43751 (9) 0.41823 (5) 0.02231 (14)
H2A 0.2780 (10) 0.3724 (17) 0.4593 (10) 0.035 (3)*
C1 0.12285 (6) 0.44754 (8) 0.56329 (5) 0.01798 (14)
C2 0.14520 (7) 0.59580 (9) 0.58717 (6) 0.02279 (16)
H2 0.154105 0.670797 0.545243 0.027*
C3 0.15409 (7) 0.63026 (10) 0.67608 (6) 0.02693 (17)
H3 0.169109 0.730952 0.694915 0.032*
C4 0.14134 (7) 0.51983 (11) 0.73723 (6) 0.02757 (18)
H4 0.147813 0.545934 0.797102 0.033*
C5 0.11902 (7) 0.37041 (10) 0.71126 (5) 0.02376 (16)
H5 0.110095 0.294882 0.752878 0.029*
C6 0.11028 (6) 0.33536 (9) 0.62380 (5) 0.01846 (14)
C7 0.08199 (6) 0.18914 (8) 0.57660 (5) 0.01790 (14)
C8 0.08473 (6) 0.23521 (9) 0.48075 (5) 0.01807 (14)
C9 0.15003 (6) 0.05606 (9) 0.60396 (5) 0.02081 (15)
H9A 0.147274 0.032787 0.665866 0.025*
H9B 0.125732 −0.033851 0.569376 0.025*
C10 0.25502 (6) 0.08274 (10) 0.59283 (6) 0.02231 (15)
C11 0.32861 (7) −0.02778 (12) 0.63580 (7) 0.0316 (2)
H11A 0.307193 −0.131044 0.619844 0.047*
H11B 0.335063 −0.015875 0.699085 0.047*
H11C 0.391777 −0.008787 0.616620 0.047*
C12 0.10666 (6) 0.47028 (9) 0.39869 (5) 0.01999 (14)
H12A 0.077300 0.570684 0.406183 0.024*
H12B 0.063673 0.417265 0.351674 0.024*
C13 0.20497 (6) 0.49478 (9) 0.36878 (5) 0.01973 (14)
C14 0.37969 (6) 0.45788 (11) 0.39438 (6) 0.02663 (18)
C15 0.42552 (8) 0.33352 (14) 0.36257 (7) 0.0365 (2)
C16 0.51776 (9) 0.3568 (2) 0.33836 (10) 0.0557 (4)
H16 0.550264 0.275060 0.315182 0.067*
C17 0.56220 (9) 0.4971 (2) 0.34769 (11) 0.0664 (5)
H17 0.625396 0.510315 0.332070 0.080*
C18 0.51564 (10) 0.6172 (2) 0.37936 (10) 0.0579 (4)
H18 0.547197 0.712839 0.385442 0.069*
C19 0.42263 (8) 0.60162 (14) 0.40288 (7) 0.0381 (2)
C20 0.37803 (12) 0.18097 (16) 0.35535 (11) 0.0515 (3)
H20A 0.315758 0.187197 0.316412 0.077*
H20B 0.366401 0.147447 0.413048 0.077*
H20C 0.420847 0.108401 0.331858 0.077*
C21 0.37171 (12) 0.73438 (15) 0.43604 (10) 0.0528 (3)
H21A 0.322214 0.772932 0.389673 0.079*
H21B 0.419331 0.814269 0.454501 0.079*
H21C 0.340299 0.702735 0.485625 0.079*