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. 2024 Mar 26;80(Pt 4):423–429. doi: 10.1107/S2056989024002445
Refinement on F2 Secondary atom site location: difference Fourier map
Least-squares matrix: full Hydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.037 H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.097 w = 1/[σ2(Fo2) + (0.053P)2 + 0.2332P] where P = (Fo2 + 2Fc2)/3
S = 1.07 (Δ/σ)max < 0.001
7105 reflections Δρmax = 0.29 e Å3
247 parameters Δρmin = −0.19 e Å3
1 restraint Absolute structure: Flack x determined using 2747 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons et al., 2013)
Primary atom site location: dual Absolute structure parameter: 0.12 (18)