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. 2021 Oct 19;77(Pt 11):1116–1119. doi: 10.1107/S2056989021010537
Refinement on F2 Secondary atom site location: difference Fourier map
Least-squares matrix: full Hydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.043 H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.109 w = 1/[σ2(Fo2) + (0.0581P)2 + 0.9636P] where P = (Fo2 + 2Fc2)/3
S = 1.05 (Δ/σ)max = 0.001
10769 reflections Δρmax = 1.50 e Å3
431 parameters Δρmin = −1.18 e Å3
13 restraints Absolute structure: Flack x determined using 3850 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons et al., 2013)
Primary atom site location: dual Absolute structure parameter: −0.009 (4)