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. 2022 Mar 29;7(Pt 3):x220304. doi: 10.1107/S2414314622003042
x y z Uiso*/Ueq
O3 0.43471 (9) 0.32423 (9) 0.77939 (4) 0.01865 (17)
O2 −0.05986 (9) 0.39976 (10) 0.62580 (4) 0.01877 (17)
O4 0.41561 (9) 0.50304 (10) 0.88365 (4) 0.02072 (18)
O1 −0.17538 (9) 0.55862 (10) 0.68391 (4) 0.02055 (18)
N1 0.58124 (10) 0.49305 (11) 0.60383 (5) 0.01647 (18)
N2 −0.30499 (10) 0.09310 (11) 0.39212 (5) 0.0198 (2)
C11 0.30840 (11) 0.38151 (12) 0.54449 (5) 0.01433 (19)
C5 0.30531 (11) 0.49848 (12) 0.83165 (5) 0.01447 (19)
C1 −0.06039 (11) 0.47842 (12) 0.67408 (5) 0.01454 (19)
C2 0.06755 (11) 0.49121 (12) 0.72818 (5) 0.01337 (19)
C3 0.06593 (11) 0.58633 (12) 0.78115 (5) 0.01466 (19)
H3 −0.016259 0.648781 0.782394 0.018*
C7 0.19036 (11) 0.40137 (12) 0.72604 (5) 0.01356 (19)
H7 0.192506 0.337576 0.689504 0.016*
C16 −0.01655 (11) 0.18988 (12) 0.43775 (5) 0.01485 (19)
C12 0.44140 (11) 0.31630 (12) 0.53464 (5) 0.0158 (2)
H12 0.441106 0.232395 0.507463 0.019*
C6 0.30870 (11) 0.40521 (12) 0.77703 (5) 0.01375 (19)
C9 0.45404 (12) 0.55722 (13) 0.61287 (5) 0.0171 (2)
H9 0.458134 0.641952 0.639702 0.021*
C10 0.31694 (11) 0.50520 (12) 0.58473 (5) 0.0154 (2)
H10 0.229348 0.553233 0.592721 0.019*
C13 0.57369 (11) 0.37518 (13) 0.56488 (5) 0.0164 (2)
H13 0.663253 0.329869 0.557653 0.020*
C15 0.13307 (11) 0.24385 (13) 0.46164 (5) 0.0163 (2)
H15 0.210971 0.220751 0.437269 0.020*
C4 0.18456 (11) 0.58996 (12) 0.83222 (5) 0.0158 (2)
H4A 0.183227 0.655853 0.868048 0.019*
C20 −0.06769 (12) 0.17485 (13) 0.36998 (5) 0.0172 (2)
H20 −0.004731 0.196381 0.338053 0.021*
C14 0.16281 (11) 0.32450 (13) 0.51668 (5) 0.0163 (2)
H14 0.082548 0.346774 0.539750 0.020*
C17 −0.11344 (12) 0.15200 (13) 0.48206 (6) 0.0180 (2)
H17 −0.083003 0.159193 0.528642 0.022*
C18 −0.25442 (12) 0.10380 (13) 0.45737 (6) 0.0192 (2)
H18 −0.318447 0.077004 0.488118 0.023*
C19 −0.21164 (12) 0.12807 (13) 0.34974 (6) 0.0199 (2)
H19 −0.245544 0.120512 0.303447 0.024*
C8 0.44161 (13) 0.22430 (14) 0.72620 (6) 0.0221 (2)
H8A 0.430464 0.277176 0.683957 0.033*
H8B 0.361902 0.152884 0.725170 0.033*
H8C 0.537185 0.174302 0.732989 0.033*
H4 0.499 (2) 0.458 (3) 0.8743 (11) 0.055 (6)*
H1 −0.259 (3) 0.528 (3) 0.6504 (12) 0.066 (7)*