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. 2010 Nov 10;66(Pt 12):o3117. doi: 10.1107/S160053681004523X
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)] = 0.039 H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.096 w = 1/[σ2(Fo2) + (0.0457P)2] where P = (Fo2 + 2Fc2)/3
S = 0.99 (Δ/σ)max = 0.003
6435 reflections Δρmax = 0.17 e Å3
402 parameters Δρmin = −0.18 e Å3
70 restraints Absolute structure: Flack (1983), 2828 Friedel pairs
0 constraints Flack parameter: −0.04 (6)
Primary atom site location: structure-invariant direct methods