aValues in parentheses are for the highest-resolution
shell. bRmerge =Σ|(I
-< I > )|/σ(I), where I is the observed
intensity. cRwork =
Σhkl||Fo| -
|Fc||/
Σhkl|Fo|, calculated from working data
set. dRfree is calculated from 5.0%
of data randomly chosen and not included in refinement.