title 2-amino-4,5-dimethoxyacetophenone
lebailf i.hkl 40
lambda 1.15
lattice 13.003  6.8701 11.5197 90.00 108.3307 90.00
spacegroup P 21/n
symm -2 (+ means no inversion, - would include inversion)
1 0 0 0 1 0 0 0 1 0 0 0
-1 0 0 0 1 0 0 0 -1 .5 .5 .5
molecule 1 14
6 C  0.080   1.192   -0.198 1.0
6 C -1.150  0.758   0.280   1.0
6 C -1.324  -0.611  0.609   1.0
6 C -0.271  -1.503  0.457   1.0
6 C  0.996   -1.060  -0.019 1.0
6 C  1.162   0.314   -0.357 1.0
6 C  2.429   0.846   -0.884 1.0
6 C  2.686   2.309   -0.679 1.0
8 O  3.265   0.148   -1.481 1.0
7 N  2.039   -1.960  -0.065 1.0
8 O -2.581  -0.963  1.046   1.0
8 O -2.133  1.703   0.529   1.0
6 C -2.751  -2.309  1.481   1.0
6 C -3.265  1.598   -0.334  1.0
params 9
0 360 
0 360
0 360
0 1
0 1
0 1
0 360
0 360
0 360
structure 14
getmol 1
rot_body_var z  1
rot_body_var x  2
rot_body_var z  3
rot_axis 6 7  7  8 9
rot_axis 3 11 8  13
rot_axis 2 12 9  14
putmol 0 0 0 4 5 6
endstructure
algorithm 2 1
random
anneal 50 0.8 250 0.001
pattern
random
anneal 50 0.8 250 0.001
pattern
random
anneal 50 0.8 250 0.001
pattern
fullprofpcr i.pcr
end
