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. 2020 Oct 20;76(Pt 11):1762–1767. doi: 10.1107/S2056989020013730
x y z Uiso*/Ueq
O1 0.6697 (5) 0.7564 (5) 0.02367 (18) 0.0376 (8)
O2 0.5804 (5) 0.9765 (5) 0.09701 (19) 0.0350 (7)
O3 0.2455 (4) 0.5231 (5) 0.35551 (16) 0.0282 (6)
O4 0.2775 (4) 0.5306 (4) 0.64175 (16) 0.0263 (6)
O5 −0.1675 (4) 0.3265 (4) 0.93736 (17) 0.0277 (7)
N1 0.6116 (4) 0.8119 (5) 0.0852 (2) 0.0246 (7)
N2 0.3987 (4) 0.8014 (5) 0.37262 (18) 0.0197 (7)
H2N 0.4792 0.8744 0.3531 0.024*
N3 0.0451 (4) 0.7137 (5) 0.67641 (19) 0.0198 (7)
H3N −0.0181 0.8174 0.6646 0.024*
C1 0.4599 (5) 0.5945 (6) 0.2656 (2) 0.0200 (8)
C2 0.5006 (5) 0.7309 (6) 0.2117 (2) 0.0201 (7)
H2 0.4757 0.8598 0.2199 0.024*
C3 0.5793 (5) 0.6713 (6) 0.1453 (2) 0.0214 (8)
C4 0.6237 (5) 0.4862 (7) 0.1322 (2) 0.0249 (8)
H4 0.6775 0.4510 0.0860 0.030*
C5 0.5880 (5) 0.3544 (6) 0.1879 (2) 0.0263 (9)
H5 0.6220 0.2271 0.1817 0.032*
C6 0.5021 (5) 0.4077 (6) 0.2532 (2) 0.0223 (8)
H6 0.4718 0.3150 0.2899 0.027*
C7 0.3569 (5) 0.6363 (6) 0.3358 (2) 0.0212 (8)
C8 0.3212 (5) 0.8658 (6) 0.4411 (2) 0.0187 (8)
C9 0.2817 (5) 0.7434 (6) 0.5012 (2) 0.0186 (7)
H9 0.3051 0.6129 0.4968 0.022*
C10 0.2080 (5) 0.8120 (6) 0.5675 (2) 0.0190 (8)
C11 0.1753 (5) 1.0041 (6) 0.5751 (2) 0.0207 (8)
H11 0.1239 1.0508 0.6202 0.025*
C12 0.2191 (5) 1.1265 (6) 0.5156 (2) 0.0229 (8)
H12 0.1986 1.2574 0.5207 0.028*
C13 0.2922 (5) 1.0588 (6) 0.4492 (2) 0.0213 (8)
H13 0.3225 1.1433 0.4093 0.026*
C14 0.1800 (5) 0.6713 (6) 0.6309 (2) 0.0199 (8)
C15 −0.0029 (5) 0.6049 (6) 0.7415 (2) 0.0185 (8)
C16 0.0253 (5) 0.4121 (6) 0.7483 (2) 0.0217 (8)
H16 0.0805 0.3463 0.7085 0.026*
C17 −0.0274 (5) 0.3165 (6) 0.8134 (2) 0.0217 (8)
H17 −0.0067 0.1850 0.8181 0.026*
C18 −0.1096 (5) 0.4096 (6) 0.8715 (2) 0.0218 (8)
C19 −0.1431 (6) 0.6016 (6) 0.8636 (2) 0.0249 (9)
H19 −0.2038 0.6659 0.9021 0.030*
C20 −0.0880 (5) 0.6982 (6) 0.7997 (2) 0.0236 (9)
H20 −0.1082 0.8297 0.7954 0.028*
C21 −0.1360 (6) 0.1300 (7) 0.9478 (3) 0.0312 (10)
H21A −0.1834 0.0882 0.9967 0.047*
H21B −0.2001 0.0623 0.9015 0.047*
H21C −0.0031 0.1045 0.9524 0.047*