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. 2021 Feb 26;77(Pt 3):314–318. doi: 10.1107/S2056989021001778
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)] = 0.039 Hydrogen site location: mixed
wR(F2) = 0.115 H atoms treated by a mixture of independent and constrained refinement
S = 1.03 w = 1/[σ2(Fo2) + (0.0599P)2 + 1.0458P] where P = (Fo2 + 2Fc2)/3
12630 reflections (Δ/σ)max = 0.006
584 parameters Δρmax = 0.64 e Å3
399 restraints Δρmin = −0.35 e Å3