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. 2016 Apr 5;72(Pt 5):628–631. doi: 10.1107/S2056989016005375
Refinement on F2 Secondary atom site location: difference Fourier map
Least-squares matrix: full Hydrogen site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.023 H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.059 w = 1/[σ2(Fo2) + (0.039P)2 + 0.0108P] where P = (Fo2 + 2Fc2)/3
S = 1.09 (Δ/σ)max = 0.001
2668 reflections Δρmax = 0.25 e Å3
178 parameters Δρmin = −0.45 e Å3
3 restraints Absolute structure: Flack x determined using 1289 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons et al., 2013)
Primary atom site location: structure-invariant direct methods Absolute structure parameter: 0.03 (3)