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. 2022 Apr 22;78(Pt 5):500–505. doi: 10.1107/S2056989022003954
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)] = 0.024 Hydrogen site location: mixed
wR(F2) = 0.057 H atoms treated by a mixture of independent and constrained refinement
S = 1.05 w = 1/[σ2(Fo2) + (0.0319P)2 + 0.1838P] where P = (Fo2 + 2Fc2)/3
3129 reflections (Δ/σ)max = 0.001
263 parameters Δρmax = 0.43 e Å3
0 restraints Δρmin = −0.24 e Å3