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. 2022 Jun 14;78(Pt 7):722–726. doi: 10.1107/S2056989022006053
Refinement on F2 Secondary atom site location: difference Fourier map
Least-squares matrix: full Hydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.033 H-atom parameters constrained
wR(F2) = 0.092 w = 1/[σ2(Fo2) + (0.0507P)2 + 0.9038P] where P = (Fo2 + 2Fc2)/3
S = 1.06 (Δ/σ)max = 0.001
6993 reflections Δρmax = 1.50 e Å3
247 parameters Δρmin = −0.68 e Å3
1 restraint Absolute structure: Flack x determined using 3144 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons et al., 2013)
Primary atom site location: structure-invariant direct methods Absolute structure parameter: 0.018 (6)