title benzo[c]cinnoline
lebailf v.hkl 40
lambda 0.70
lattice 11.361 11.936 6.944 90 103.9543 90
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	-1.871	-2.181	-0.996  1
6 C	-0.939	-3.148	-1.329  1
6 C	0.432	-2.910	-1.146  1
6 C	0.872	-1.703	-0.630  1
6 C	-0.049	-0.699	-0.282  1
6 C	-1.440	-0.942	-0.468  1
6 C	0.330	0.588	0.263   1
6 C	-0.721	1.501	0.565   1
7 N	-2.081	1.143	0.334   1
7 N	-2.402	0.053	-0.127  1
6 C	1.661	0.975	0.504   1
6 C	1.943	2.225	1.027   1
6 C	0.906	3.124	1.324   1
6 C	-0.413	2.774	1.099   1
params 6
0 360 
0 360
0 360
0 1
0 1
0 1
structure 14
getmol 1
rot_body_var z  1
rot_body_var x  2
rot_body_var z  3
putmol 0 0 0 4 5 6
endstructure
algorithm 2 1
random
anneal 50 0.8 1000 0.001
pattern
fullprofpcr v.pcr
random
anneal 50 0.8 1000 0.001
pattern
random
anneal 50 0.8 1000 0.001
pattern
random
anneal 50 0.8 1000 0.001
pattern
end
