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. 2023 Jul 21;79(Pt 8):741–746. doi: 10.1107/S2056989023006096
x y z Uiso*/Ueq Occ. (<1)
C1 0.7141 (2) 0.64416 (6) 0.53276 (16) 0.0782 (7)
C2 0.6743 (3) 0.69557 (7) 0.5055 (2) 0.1055 (10)
H2 0.611424 0.704923 0.420704 0.127*
C3 0.7286 (3) 0.73300 (5) 0.6050 (3) 0.1127 (11)
H3 0.701996 0.767393 0.586823 0.135*
C4 0.8226 (3) 0.71902 (7) 0.7318 (2) 0.1109 (11)
H4 0.858902 0.744059 0.798407 0.133*
C5 0.8623 (3) 0.66761 (8) 0.75906 (17) 0.1018 (9)
H5 0.925238 0.658254 0.843872 0.122*
C6 0.8081 (2) 0.63018 (5) 0.65953 (18) 0.0788 (7)
S1' 0.8669 (7) 0.56832 (19) 0.7105 (5) 0.0855 (14) 0.243 (4)
C7' 0.709 (3) 0.5902 (6) 0.4679 (19) 0.103 (8) 0.243 (4)
H7' 0.649984 0.584659 0.378833 0.124* 0.243 (4)
C8' 0.790 (5) 0.5504 (7) 0.539 (2) 0.051 (5) 0.243 (4)
S1 0.6512 (2) 0.59509 (5) 0.41950 (14) 0.0758 (4) 0.757 (4)
C7 0.8282 (9) 0.5758 (2) 0.6526 (7) 0.0900 (18) 0.757 (4)
H7 0.893320 0.557894 0.724278 0.108* 0.757 (4)
C8 0.7498 (15) 0.5511 (3) 0.5389 (9) 0.067 (3) 0.757 (4)
C9 0.7644 (3) 0.49638 (9) 0.5064 (3) 0.0754 (6)
H9 0.808242 0.474482 0.579001 0.090*
C10 0.6922 (3) 0.47259 (9) 0.3953 (3) 0.0741 (6)
H10 0.632873 0.492988 0.325994 0.089*
C11 0.6936 (3) 0.41711 (8) 0.3671 (2) 0.0673 (6)
C12 0.7752 (4) 0.38326 (10) 0.4678 (3) 0.0976 (9)
H12 0.829122 0.396833 0.551708 0.117*
C13 0.7790 (5) 0.33108 (10) 0.4481 (3) 0.1019 (10)
H13 0.835045 0.309475 0.516146 0.122*
C14 0.6980 (4) 0.31212 (9) 0.3256 (3) 0.0837 (7)
C15 0.6143 (3) 0.34215 (8) 0.2231 (3) 0.0711 (6)
H15 0.557999 0.327509 0.141557 0.085*
C16 0.6145 (3) 0.39533 (7) 0.2428 (2) 0.0578 (5)
C17 0.6983 (2) 0.40434 (7) −0.0853 (2) 0.0545 (5)
C18 0.8053 (3) 0.44596 (9) −0.0912 (3) 0.0739 (6)
H18 0.770751 0.478886 −0.069161 0.089*
C19 0.9636 (3) 0.43766 (13) −0.1303 (3) 0.0927 (8)
H19 1.037422 0.465199 −0.134587 0.111*
C20 1.0139 (3) 0.38892 (15) −0.1632 (3) 0.0947 (9)
H20 1.121259 0.383777 −0.189882 0.114*
C21 0.9072 (4) 0.34806 (12) −0.1569 (3) 0.0888 (8)
H21 0.942294 0.315210 −0.179119 0.107*
C22 0.7481 (3) 0.35538 (9) −0.1179 (2) 0.0689 (6)
H22 0.675016 0.327657 −0.113642 0.083*
N1 0.5283 (2) 0.42741 (6) 0.1368 (2) 0.0616 (4)
O1 0.40697 (18) 0.36642 (5) −0.05058 (18) 0.0706 (4)
O2 0.42235 (19) 0.45927 (5) −0.09632 (17) 0.0674 (4)
F1 0.6977 (3) 0.26050 (5) 0.3036 (2) 0.1171 (6)
S2 0.49738 (6) 0.41360 (2) −0.03136 (6) 0.05557 (17)
H1N 0.545 (3) 0.4587 (6) 0.147 (2) 0.067*