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. 2018 Aug 24;74(Pt 9):1344–1357. doi: 10.1107/S2056989018011544
Refinement on F2 Primary atom site location: structure-invariant direct methods
Least-squares matrix: full Secondary atom site location: difference Fourier map
R[F > 3σ(F)] = 0.042 Hydrogen site location: difference Fourier map
wR(F) = 0.109 H atoms treated by a mixture of independent and constrained refinement
S = 2.06 Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0004I2)
4943 reflections (Δ/σ)max = 0.009
222 parameters Δρmax = 0.40 e Å3
0 restraints Δρmin = −0.32 e Å3
34 constraints