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. 2022 Jun 10;78(Pt 7):709–715. doi: 10.1107/S2056989022006004
x y z Uiso*/Ueq
C1 0.5691 (4) 0.8192 (4) 0.17484 (12) 0.0759 (7)
H1 0.680156 0.871649 0.206032 0.091*
C2 0.5967 (5) 0.8079 (4) 0.10029 (13) 0.0979 (9)
H2 0.725499 0.854112 0.082348 0.117*
C3 0.4416 (5) 0.7314 (4) 0.05273 (13) 0.0932 (8)
H3 0.462879 0.722711 0.002561 0.112*
C4 0.2536 (5) 0.6676 (4) 0.08016 (13) 0.0966 (9)
H4 0.144014 0.6157 0.048248 0.116*
C5 0.2219 (4) 0.6782 (3) 0.15497 (11) 0.0776 (7)
H5 0.091389 0.633226 0.172178 0.093*
C6 0.3793 (3) 0.7539 (2) 0.20421 (9) 0.0472 (4)
C7 0.5393 (3) 0.8071 (3) 0.32686 (9) 0.0497 (4)
H7A 0.626347 0.904686 0.31147 0.06*
H7B 0.626834 0.703106 0.320724 0.06*
C8 0.4853 (3) 0.8506 (3) 0.40599 (10) 0.0534 (5)
H8A 0.619196 0.865746 0.435007 0.064*
H8B 0.410139 0.960943 0.413335 0.064*
C9 0.1390 (3) 0.6889 (3) 0.38632 (10) 0.0554 (5)
H9A 0.062182 0.798326 0.394853 0.067*
H9B 0.04531 0.594989 0.401599 0.067*
C10 0.1858 (3) 0.6476 (3) 0.30616 (9) 0.0502 (5)
H10A 0.241603 0.529612 0.296889 0.06*
H10B 0.050244 0.647749 0.278608 0.06*
C11 0.3129 (3) 0.7088 (2) 0.62385 (9) 0.0445 (4)
C12 0.2060 (3) 0.7367 (2) 0.69737 (9) 0.0413 (4)
C13 0.2989 (3) 0.6749 (3) 0.75734 (10) 0.0535 (5)
H13 0.428845 0.615675 0.752062 0.064*
C14 0.2008 (4) 0.7003 (3) 0.82503 (11) 0.0656 (6)
H14 0.265661 0.657329 0.864556 0.079*
C15 0.0081 (4) 0.7885 (3) 0.83492 (11) 0.0611 (5)
C16 −0.0837 (3) 0.8490 (3) 0.77515 (11) 0.0583 (5)
H16 −0.214079 0.907628 0.780509 0.07*
C17 0.0129 (3) 0.8250 (2) 0.70719 (10) 0.0484 (4)
H17 −0.052163 0.868519 0.667839 0.058*
C18 −0.0996 (5) 0.8177 (4) 0.90877 (13) 0.0968 (9)
H18A −0.171921 0.927853 0.913714 0.145*
H18B 0.009588 0.821099 0.946613 0.145*
H18C −0.204829 0.722525 0.912877 0.145*
N1 0.3441 (2) 0.77371 (19) 0.28025 (7) 0.0434 (4)
N2 0.3444 (2) 0.7069 (2) 0.43010 (8) 0.0487 (4)
O1 0.4844 (2) 0.62506 (19) 0.61816 (7) 0.0632 (4)
O2 0.2244 (2) 0.77468 (19) 0.57233 (7) 0.0601 (4)
OW1 0.7937 (3) 0.7241 (4) 0.52207 (11) 0.1232 (9)
HW1 0.926 (4) 0.748 (5) 0.542 (2) 0.177 (17)*
HW2 0.702 (4) 0.704 (4) 0.5539 (13) 0.119 (11)*
HN1 0.415 (3) 0.605 (2) 0.4225 (11) 0.061 (6)*
HN2 0.310 (3) 0.731 (3) 0.4786 (9) 0.065 (6)*