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. 2021 Oct 26;77(Pt 11):1144–1152. doi: 10.1107/S2056989021010896
x y z Uiso*/Ueq Occ. (<1)
Cl1 0.71027 (7) 0.10339 (2) 1.02427 (4) 0.05678 (15)
O1 0.34983 (15) 0.13094 (4) 0.76226 (8) 0.0326 (2)
H1 0.328 (8) 0.1007 (14) 0.717 (5) 0.049* 0.37 (3)
O2 0.18762 (19) 0.08197 (5) 0.89869 (10) 0.0468 (3)
O3A 0.0115 (12) 0.2046 (4) 0.8201 (5) 0.0463 (13) 0.54 (3)
O4A −0.0751 (8) 0.2537 (6) 0.9776 (7) 0.0623 (19) 0.54 (3)
O3B −0.0248 (19) 0.1914 (7) 0.8468 (19) 0.078 (3) 0.46 (3)
O4B −0.021 (3) 0.2723 (4) 0.9405 (16) 0.076 (4) 0.46 (3)
N1 0.04842 (19) 0.22525 (5) 0.92742 (12) 0.0376 (3)
N2 0.28090 (14) 0.04202 (4) 0.61720 (9) 0.02414 (19)
H2 0.300 (4) 0.0736 (7) 0.666 (2) 0.036* 0.63 (3)
C1 0.36395 (19) 0.16626 (5) 0.97746 (10) 0.0258 (2)
C2 0.5557 (2) 0.15998 (6) 1.05519 (12) 0.0324 (3)
C3 0.6290 (2) 0.19756 (7) 1.15678 (14) 0.0401 (3)
H3 0.761107 0.192060 1.206500 0.048*
C4 0.5092 (2) 0.24273 (6) 1.18481 (14) 0.0412 (3)
H4 0.557720 0.268328 1.254673 0.049*
C5 0.3182 (2) 0.25079 (5) 1.11112 (13) 0.0365 (3)
H5 0.234047 0.281705 1.130255 0.044*
C6 0.25041 (19) 0.21305 (5) 1.00842 (11) 0.0283 (2)
C7 0.28934 (19) 0.12224 (5) 0.87118 (11) 0.0266 (2)
C8 0.28861 (17) −0.00796 (5) 0.67783 (11) 0.0266 (2)
H8 0.308842 −0.008856 0.770917 0.032*
C9 0.26769 (18) −0.05958 (5) 0.60825 (12) 0.0283 (2)
H9 0.273935 −0.095108 0.654330 0.034*
C10 0.23797 (17) −0.05958 (5) 0.47294 (12) 0.0272 (2)
C11 0.22837 (16) −0.00558 (5) 0.40662 (11) 0.0244 (2)
C12 0.19706 (19) 0.00027 (6) 0.26760 (12) 0.0335 (3)
H12 0.180685 −0.033200 0.214019 0.040*
C13 0.1903 (2) 0.05339 (7) 0.21055 (13) 0.0395 (3)
H13 0.169884 0.056667 0.117731 0.047*
C14 0.2134 (2) 0.10307 (6) 0.28825 (14) 0.0373 (3)
H14 0.208084 0.139770 0.247145 0.045*
C15 0.24365 (18) 0.09990 (5) 0.42260 (13) 0.0301 (2)
H15 0.258987 0.133966 0.474193 0.036*
C16 0.25156 (16) 0.04526 (5) 0.48282 (11) 0.0233 (2)
C17 0.2150 (2) −0.11468 (6) 0.39687 (16) 0.0402 (3)
H17A 0.081819 −0.115295 0.339800 0.060*
H17B 0.224727 −0.147324 0.457681 0.060*
H17C 0.323533 −0.117515 0.343293 0.060*