The single crystal diffracion data for the compression of indomethacin:saccharin in Bruker format (.sfrm). These can be read with Bruker apex3 software or in CrysalisPro. Reduced data are in the work folders. These files can normally be read using a text editor (Notepad or Notepad++) . Metadata.xls provides the respective namse and pressure for each dataset. Files generated for the Gaussian calcaution are included. .gjf files can be read by Gaussian or GaussView software. An .opju file consolidates the output vales from gaussian (fits them to a Morse curve) and can be read by Origin. Raman data are also provided but these have not been used in the publication but are present for completeness. These can be read in any graphical package (Origin, excel) but .l6s are proprietary for Horiba Labspec software.