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. 2018 Nov 6;74(Pt 12):1710–1716. doi: 10.1107/S2056989018015207
Refinement on F2 Secondary atom site location: difference Fourier map
Least-squares matrix: full Hydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.030 H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.078 w = 1/[σ2(Fo2) + (0.0489P)2 + 0.0544P] where P = (Fo2 + 2Fc2)/3
S = 1.01 (Δ/σ)max < 0.001
2696 reflections Δρmax = 0.14 e Å3
202 parameters Δρmin = −0.20 e Å3
2 restraints Absolute structure: Flack x determined using 1102 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons et al., 2013)
Primary atom site location: structure-invariant direct methods Absolute structure parameter: 0.05 (3)