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. 2013 Oct 26;69(Pt 11):o1709–o1710. doi: 10.1107/S1600536813028730
Refinement on F2 Secondary atom site location: difference Fourier map
Least-squares matrix: full Hydrogen site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.027 H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.070 w = 1/[σ2(Fo2) + (0.0401P)2 + 0.303P] where P = (Fo2 + 2Fc2)/3
S = 1.06 (Δ/σ)max < 0.001
3296 reflections Δρmax = 0.13 e Å3
234 parameters Δρmin = −0.14 e Å3
0 restraints Absolute structure: Flack parameter determined using 1383 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons et al., 2013)
Primary atom site location: structure-invariant direct methods Absolute structure parameter: 0.03 (3)