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. 2012 Aug 23;68(Pt 9):o2757–o2758. doi: 10.1107/S160053681203601X
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)] = 0.025 H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.065 w = 1/[σ2(Fo2) + (0.0447P)2 + 0.2408P] where P = (Fo2 + 2Fc2)/3
S = 1.02 (Δ/σ)max = 0.001
4918 reflections Δρmax = 0.29 e Å3
343 parameters Δρmin = −0.15 e Å3
1 restraint Absolute structure: Flack (1983), 2188 Friedel pairs
Primary atom site location: structure-invariant direct methods Flack parameter: 0.022 (9)