Data-collection and refinement statistics.

<p>Values in parentheses are for the outermost shell.</p>†<p><i>R</i>_merge = ∑<i>_hkl</i> ∑<i>_i</i> |<i>I_i</i>(<i>hkl</i>)−<<i>I</i>(<i>hkl</i>)>|/∑<i>_hkl</i> ∑<i>_i I_i</i>(<i>hkl</i>), where <i>I_i</i>(<i>hkl</i>) is the <i>i</i>th observation of reflection <i>hkl</i> and <<i>I</i>(<i>hkl</i>)> is the weighted average intensity for all observations <i>i</i> of reflection <i>hkl</i>.</p>§<p><i>R</i>_cryst = ∑<i>_hkl</i> ||<i>F</i>_obs|−|<i>F</i>_calc||/∑<i>_hkl</i> |<i>F</i>_obs|, where |<i>F</i>_obs| and |<i>F</i>_calc| are the observed and calculated structure-factor amplitudes, respectively. <i>R</i>_free was calculated with 5% of the reflections chosen at random and omitted from refinement.