title 1,3-diphenoxybenzene lebailf vii.hkl 40 lambda 0.70 lattice 13.0753 18.3233 5.7029 90. 90. 90. spacegroup P 21 21 21 symm 4 (+ 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 0 .5 -1 0 0 0 1 0 0 0 -1 0 .5 .5 1 0 0 0 -1 0 0 0 -1 .5 .5 0 molecule 1 20 6 C -1.37691 -0.03511 0.00000 1.0 6 C 0.02029 -0.0351 0.00000 1.0 6 C 0.71889 1.17489 0.00000 1.0 6 C 0.02029 2.38489 0.00000 1.0 6 C -1.37691 2.38489 0.00000 1.0 6 C -2.07551 1.1748 0.00000 1.0 8 O -2.07371 -1.24191 0.00000 1.0 6 C -2.38911 -1.7882 1.24260 1.0 6 C -3.08661 -2.99651 1.31780 1.0 6 C -3.40291 -3.54421 2.56360 1.0 6 C -3.02151 -2.88371 3.7342 1.00 6 C -2.32401 -1.67551 3.65900 1.0 6 C -2.00771 -1.12771 2.41320 1.0 8 O 2.11239 1.17489 0.00000 1.0 6 C 2.74319 1.17489 -1.24260 1.0 6 C 4.13839 1.17489 -1.31780 1.0 6 C 4.77079 1.17489 -2.56360 1.0 6 C 4.00809 1.17489 -3.73420 1.0 6 C 2.61299 1.17489 -3.65900 1.0 6 C 1.98049 1.17489 -2.41320 1.0 params 10 0 360 0 360 0 360 0 360 0 360 0 360 0 360 0 1 0 1 0 1 structure 20 getmol 1 rot_axis 7 8 4 9 10 11 12 13 rot_axis 1 7 5 8 9 10 11 12 13 rot_axis 14 15 6 16 17 18 19 20 rot_axis 3 14 7 15 16 17 18 19 20 rot_body_var z 1 rot_body_var x 2 rot_body_var z 3 putmol 0 0 0 8 9 10 endstructure algorithm 2 1 random anneal 50 .8 5000 0.001 pattern fullprofpcr vii.pcr random anneal 50 .8 5000 0.001 pattern random anneal 50 .8 5000 0.001 pattern random anneal 50 .8 5000 0.001 pattern end