# Superflip input file from WinGX 1.80.04
 
title  2010sl0004a
perform  CF
terminal yes
 
# keywords describing the file output
 
outputfile superflip.xplor
outputformat xplor
 
# keywords describing crystallographic data
 
dimension 3
realdimension 3
voxel  AUTO
cell      12.8476    3.7474   21.5262   90.000   97.291   90.000
 
# Space group P 1 21/n 1
 
symmetry
        x1        x2        x3
    1/2-x1    1/2+x2    1/2-x3
       -x1       -x2       -x3
    1/2+x1    1/2-x2    1/2+x3
endsymmetry
centers
 0.00000 0.00000 0.00000
endcenters
 
# keywords influencing the algorithm
 
derivesymmetry yes
searchymmetry average
delta AUTO
weakratio   0.200
biso        2.500
randomseed  AUTO
maxcycles 10000
normalize no
composition C52 H32 N4 F12
polish yes
coverage yes
convergencemode normal       0.80
expandedlog no
bestdensities 1
repeatmode  1
 
# Reflection list, as intensities (F**2)
 
dataformat shelx
fbegin 2010sl0004a.hkl
endf