Data processing statistics and final structure refinement and model validation.

Values for the outer shell are given in parentheses.
Rsym was determined by the equation inline-formula where h, k and l are the unique indices of all reflections measured more than once and j the index for symmetry-redundant reflections.
R and Rfree were determined by the equation where h, k and l are the indices of the reflections used in refinement (R) or the reflections set aside and not used in refinement (Rfree). Fobs are the structure factors deduced from the measured intensities and Fcalc the structure factors calculated from the model. k is a scale factor to put the Fcalc on the same scale as the Fobs.