%window
%structure Dihydrate_Oxyresveratrol
%job Dihydrate Oxyresveratrol
%data
   cell 8.872 8.112 9.292 90 90.929 90
   space  Pc
   formula (C14 H12 O4 (H2O)2)4
   refl Dihydrate_Oxyresveratrol.hkl
   Format (3i4,2f10.2)
   electrons
   !known Dihydrate_Oxyresveratrol.cif
   !wave 0.0335
%fragment Oxyresveratrol.mol
%fragment atoms O2
>deletehydro
%sanneal
intdof C3 C4 0
bump
%end
