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. 2020 May 19;76(Pt 6):848–856. doi: 10.1107/S2056989020006362
Refinement on F2 Secondary atom site location: difference Fourier map
Least-squares matrix: full Hydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.034 H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.091 w = 1/[σ2(Fo2) + (0.0522P)2 + 0.9214P] where P = (Fo2 + 2Fc2)/3
S = 1.03 (Δ/σ)max = 0.001
27291 reflections Δρmax = 0.82 e Å3
1079 parameters Δρmin = −0.69 e Å3
143 restraints Absolute structure: Flack x determined using 10010 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons et al., 2013)
Primary atom site location: structure-invariant direct methods Absolute structure parameter: 0.000 (2)