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. 2022 Jun 10;78(Pt 7):709–715. doi: 10.1107/S2056989022006004
x y z Uiso*/Ueq
C1 0.1990 (4) 0.7508 (4) 0.79338 (12) 0.0626 (7)
H1 0.069252 0.809989 0.776125 0.075*
C2 0.2437 (5) 0.7539 (4) 0.85869 (13) 0.0782 (9)
H2 0.142853 0.814295 0.884641 0.094*
C3 0.4331 (5) 0.6699 (4) 0.88559 (14) 0.0759 (9)
H3 0.462163 0.672073 0.929504 0.091*
C4 0.5786 (5) 0.5827 (4) 0.84658 (14) 0.0753 (8)
H4 0.709095 0.525999 0.864083 0.09*
C5 0.5363 (4) 0.5771 (3) 0.78183 (12) 0.0579 (7)
H5 0.638106 0.515837 0.756445 0.069*
C6 0.3432 (3) 0.6615 (3) 0.75355 (10) 0.0407 (5)
C7 0.1046 (3) 0.7635 (3) 0.66062 (11) 0.0484 (6)
H7A 0.130663 0.888733 0.656771 0.058*
H7B −0.01969 0.742138 0.691398 0.058*
C8 0.0502 (3) 0.7292 (3) 0.59343 (11) 0.0496 (6)
H8A 0.005085 0.609001 0.59798 0.059*
H8B −0.07032 0.814458 0.576145 0.059*
C9 0.4290 (3) 0.6216 (3) 0.57366 (10) 0.0480 (6)
H9A 0.555062 0.634835 0.543053 0.058*
H9B 0.392361 0.498713 0.578625 0.058*
C10 0.4839 (3) 0.6594 (3) 0.64012 (10) 0.0447 (6)
H10A 0.602615 0.572985 0.657958 0.054*
H10B 0.5333 0.778458 0.634186 0.054*
C11 0.2356 (4) 0.7988 (3) 0.37750 (13) 0.0504 (6)
C12 0.1740 (3) 0.8093 (3) 0.30715 (11) 0.0409 (5)
C13 −0.0108 (3) 0.7381 (3) 0.29259 (11) 0.0462 (6)
H13 −0.09987 0.685018 0.327326 0.055*
C14 −0.0669 (4) 0.7436 (3) 0.22762 (11) 0.0496 (6)
H14 −0.191724 0.694349 0.218988 0.06*
C15 0.0633 (4) 0.8223 (3) 0.17610 (11) 0.0480 (6)
C16 0.2462 (4) 0.8988 (3) 0.18948 (12) 0.0547 (6)
H16 0.332264 0.955074 0.154649 0.066*
C17 0.3005 (4) 0.8916 (3) 0.25403 (12) 0.0521 (6)
H17 0.424178 0.942678 0.262421 0.063*
C18 −0.1614 (5) 0.7562 (5) 0.09410 (14) 0.0931 (10)
H18A −0.293805 0.818359 0.110377 0.112*
H18B −0.155291 0.63023 0.114607 0.112*
C19 −0.1605 (8) 0.7747 (7) 0.02032 (17) 0.178 (2)
H19A −0.195823 0.898767 0.00101 0.268*
H19B −0.266871 0.703796 0.008494 0.268*
H19C −0.018288 0.73364 0.003915 0.268*
N1 0.2969 (3) 0.6493 (2) 0.68767 (8) 0.0382 (4)
N2 0.2420 (3) 0.7474 (3) 0.54621 (10) 0.0452 (5)
O1 0.1211 (3) 0.7133 (2) 0.42359 (8) 0.0622 (5)
O2 0.3970 (3) 0.8727 (3) 0.38724 (10) 0.0885 (7)
O3 0.0253 (3) 0.8330 (2) 0.11014 (8) 0.0681 (5)
OW1 0.7230 (4) 0.8819 (2) 0.46338 (9) 0.0591 (5)
HN1 0.275 (4) 0.860 (2) 0.5421 (11) 0.056 (7)*
HN2 0.208 (4) 0.729 (3) 0.5044 (9) 0.067 (8)*
HW1 0.612 (5) 0.879 (4) 0.4385 (15) 0.102 (11)*
HW2 0.842 (5) 0.825 (4) 0.4445 (15) 0.102 (12)*