X-ray diffraction data and structure refinement statistics.

1Values in parentheses for are of the highest resolution shell2Rsym = Σ|Ihi - Ih|/ΣIhi, where Ihi is the scaled intensity of the ith symmetry-related observation of reflection h and Ih is the mean value.3Rcryst = Σh|Foh - Fch|/ΣhFoh, where Foh and Fch are the observed and calculated structure factor amplitudes for reflection h.4Value of Rfree is calculated for 5% randomly chosen reflections not included in the refinement.X-ray diffraction data and structure refinement statistics.