              Residual factor R~kraut~ for general reflections in this\
               derivative in this shell.\
\
                          sum|Fph~obs~ - Fph~calc~|\
               R~kraut~ = -------------------------\
                                sum|Fph~obs~|\
\
               Fph~obs~  = the observed structure factor amplitude of the\
                           derivative\
               Fph~calc~ = the calculated structure factor amplitude of the\
                           derivative\
\
               sum is taken over the specified reflections\
\
               Ref: Kraut, J., Sieker, L. C., High, D. F. \& Freer, S. T.\
                    (1962). Proc. Natl. Acad. Sci. USA, 48, 1417-14??.