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. 2022 Jun 10;78(Pt 7):703–708. doi: 10.1107/S2056989022005710
Refinement on F2 Hydrogen site location: mixed
Least-squares matrix: full H atoms treated by a mixture of independent and constrained refinement
R[F2 > 2σ(F2)] = 0.059 w = 1/[σ2(Fo2) + (0.0864P)2 + 2.331P] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.158 (Δ/σ)max < 0.001
S = 1.02 Δρmax = 0.55 e Å3
7615 reflections Δρmin = −0.19 e Å3
546 parameters Absolute structure: Flack x determined using 2257 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons et al., 2013)
2 restraints Absolute structure parameter: 0.5 (4)
Primary atom site location: structure-invariant direct methods