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. 2011 Apr 22;67(Pt 5):m619–m620. doi: 10.1107/S1600536811014188
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)] = 0.044 H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.095 w = 1/[σ2(Fo2) + (0.0486P)2] where P = (Fo2 + 2Fc2)/3
S = 1.02 (Δ/σ)max < 0.001
6307 reflections Δρmax = 0.97 e Å3
479 parameters Δρmin = −0.28 e Å3
5 restraints Absolute structure: Flack (1983), 2955 Friedel pairs
Primary atom site location: structure-invariant direct methods Flack parameter: 0.371 (13)