%window
%structure olanphen
%job olanzapine+phenol
%data
    cell 9.4051 10.4236 11.9619 96.686 95.2878 104.474
    formula ((C17 H20 N4 S) (C6 H5 O H))2
    space P -1
    reflections olanphen.hkl
    format (3i4,2f10.2)
    fosq
    electrons
!   wave 0.035
!   known olanphen.cif 
%frag olanzapine_mopac.mol
cut N1 C7
%frag phenol.mol
%sanneal
rest N1 C7 1.36 0.01
niter 1000
nrun 20
%end
