Data collection and refinement statistics.

<p>¹Statistics for data from the highest-resolution shell are shown in parentheses.</p><p>²</p><p></p><p></p><p></p><p><mi>R</mi></p><p><mi>s</mi><mi>y</mi><mi>m</mi></p><p></p><mo>=</mo><p><mo>(</mo></p><p><mi>Σ</mi><mi>Σ</mi></p><p><mo>|</mo></p><p></p><p><mi>I</mi></p><p><mi>h</mi><mi>k</mi><mi>l</mi></p><p></p><mo>−</mo><p><mo>〈</mo><mi>I</mi><mo>〉</mo></p><p></p><mo>|</mo><p></p><p></p><mo>)</mo><p></p><mo>/</mo><p><mo>(</mo></p><p><mi>Σ</mi></p><p><mi>I</mi></p><p><mi>h</mi><mi>k</mi><mi>l</mi></p><p></p><p></p><mo>)</mo><p></p><p></p><p></p><p></p>, where the average intensity <<i>I</i>> is taken overall symmetry equivalent measurements and <i>I</i>_<i>hkl</i> is the measured intensity for any given reflection.<p></p><p>³</p><p></p><p></p><p></p><p><mi>R</mi></p><p><mi>w</mi><mi>o</mi><mi>r</mi><mi>k</mi></p><p></p><mo>=</mo><p><mo>(</mo></p><p><mi>Σ</mi></p><p><mo>|</mo></p><p></p><p><mo>|</mo></p><p></p><p><mi>F</mi><mi>o</mi></p><p></p><mo>|</mo><p></p><mo>−</mo><mi>k</mi><p><mo>|</mo></p><p></p><p><mi>F</mi><mi>c</mi></p><p></p><mo>|</mo><p></p><p></p><mo>|</mo><p></p><p></p><mo>)</mo><p></p><mo>/</mo><p><mo>(</mo></p><p><mi>Σ</mi></p><p><mo>|</mo></p><p></p><p><mi>F</mi><mi>o</mi></p><p></p><mo>|</mo><p></p><p></p><mo>)</mo><p></p><p></p><p></p><p></p>, where <i>F</i>_<i>o</i> and <i>F</i>_<i>c</i> are the observed and calculated structure factor amplitudes, respectively.<p></p><p>⁴<i>R</i>_<i>free</i> was calculated for R factor using only an unrefined subset of reflections data (5%).</p><p>Data collection and refinement statistics.