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. 2011 Nov 12;67(Pt 12):o3261. doi: 10.1107/S1600536811046836
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)] = 0.037 H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.083 w = 1/[σ2(Fo2) + (0.036P)2 + 0.1017P] where P = (Fo2 + 2Fc2)/3
S = 1.05 (Δ/σ)max < 0.001
1807 reflections Δρmax = 0.17 e Å3
108 parameters Δρmin = −0.17 e Å3
2 restraints Absolute structure: Flack (1983), 704 Friedel pairs
Primary atom site location: structure-invariant direct methods Flack parameter: −0.12 (8)