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. 2022 Feb 25;7(Pt 2):x220199. doi: 10.1107/S2414314622001997
x y z Uiso*/Ueq
O1 0.53859 (10) 0.16733 (8) 0.92065 (7) 0.0410 (3)
O2 0.63028 (12) 0.27465 (8) 0.84841 (8) 0.0509 (3)
C14 0.44382 (14) 0.18379 (10) 0.74486 (11) 0.0347 (3)
O5 0.27716 (13) −0.06937 (8) 0.61784 (10) 0.0595 (4)
C15 0.36436 (14) 0.09212 (10) 0.73953 (10) 0.0332 (3)
H15 0.431514 0.042889 0.734017 0.040*
O3 0.50815 (13) 0.31695 (9) 0.66833 (9) 0.0588 (4)
H3 0.561932 0.325224 0.723781 0.088*
C9 0.42029 (14) 0.11197 (10) 0.92053 (11) 0.0337 (3)
C10 0.32907 (15) 0.07558 (10) 0.83485 (11) 0.0347 (3)
C7 0.29134 (15) 0.04148 (11) 1.02203 (11) 0.0366 (4)
C4 0.27309 (15) 0.02080 (11) 1.11980 (11) 0.0382 (4)
C19 0.28311 (17) 0.11903 (13) 0.55664 (11) 0.0447 (4)
H19A 0.360887 0.079214 0.550748 0.054*
H19B 0.203779 0.112652 0.497179 0.054*
C16 0.11816 (17) 0.14945 (12) 0.65498 (12) 0.0450 (4)
C13 0.54193 (15) 0.21194 (11) 0.83729 (11) 0.0375 (4)
C20 0.23367 (15) 0.08697 (11) 0.64512 (11) 0.0377 (4)
C8 0.40422 (15) 0.09584 (10) 1.01183 (11) 0.0366 (4)
H8 0.469369 0.121527 1.066950 0.044*
C21 0.17320 (17) −0.01170 (12) 0.62229 (11) 0.0437 (4)
O4 0.05006 (13) −0.03278 (10) 0.60776 (10) 0.0649 (4)
C12 0.19570 (17) 0.00624 (12) 0.93635 (12) 0.0443 (4)
H12 0.117331 −0.029036 0.940506 0.053*
C18 0.33369 (17) 0.21905 (12) 0.56740 (12) 0.0467 (4)
H18A 0.381800 0.232559 0.518170 0.056*
H18B 0.250752 0.259856 0.555766 0.056*
C17 0.43402 (16) 0.23902 (11) 0.66616 (12) 0.0410 (4)
C11 0.21487 (17) 0.02259 (12) 0.84563 (12) 0.0443 (4)
H11 0.149569 −0.002549 0.790253 0.053*
C6 0.20395 (18) −0.05906 (13) 1.13558 (13) 0.0507 (4)
H6 0.166517 −0.099657 1.083600 0.061*
C3 0.32765 (18) 0.08032 (12) 1.19927 (12) 0.0466 (4)
H3A 0.375026 0.134713 1.191218 0.056*
C2 0.2424 (2) −0.02057 (16) 1.30377 (15) 0.0627 (5)
H2 0.231601 −0.034154 1.364935 0.075*
C1 0.1887 (2) −0.08045 (15) 1.22642 (15) 0.0637 (5)
H1 0.142442 −0.135050 1.235243 0.076*
C5 0.3116 (2) 0.05875 (15) 1.29030 (14) 0.0579 (5)
H5 0.348412 0.098916 1.342756 0.070*
C22 0.2376 (2) −0.16616 (14) 0.59282 (18) 0.0714 (6)
H22A 0.150569 −0.169084 0.538150 0.086*
H22B 0.220030 −0.197877 0.648226 0.086*
C23 0.3565 (3) −0.21069 (18) 0.5666 (2) 0.1099 (10)
H23A 0.372605 −0.179133 0.511451 0.165*
H23B 0.333040 −0.274743 0.550071 0.165*
H23C 0.442123 −0.207456 0.621170 0.165*
N1 0.03398 (17) 0.20167 (13) 0.66178 (13) 0.0658 (5)