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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)] = 0.044 Hydrogen site location: difference Fourier map
wR(F) = 0.104 H atoms treated by a mixture of independent and constrained refinement
S = 1.95 Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0004I2)
6717 reflections (Δ/σ)max = 0.013
301 parameters Δρmax = 0.31 e Å3
0 restraints Δρmin = −0.35 e Å3
48 constraints