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. 2022 Feb 3;78(Pt 3):275–281. doi: 10.1107/S2056989022000962
Refinement on F2 Primary atom site location: structure-invariant direct methods
Least-squares matrix: full Secondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.037 Hydrogen site location: difference Fourier map
wR(F2) = 0.083 All H-atom parameters refined
S = 1.04 w = 1/[σ2(Fo2) + (0.030P)2 + 4.781P] where P = (Fo2 + 2Fc2)/3
3391 reflections (Δ/σ)max = 0.001
190 parameters Δρmax = 1.14 e Å3
0 restraints Δρmin = −1.82 e Å3