The file Conformer_and_CSP_Calculations.xlsx contains a summary of the computational results from the conformer search and crystal structure prediction (CSP) of gelator 2. 

The sheet 'gelator 2 conformer search' contains the DFT (B3LYP-GD3BJ/6-31**) calculated relative energies and Connolly surface areas of the conformers of 2, up to 30 kJ/mol.

The sheet 'gelator 2 CSP' contains the calculated energies of the 10 lowest energy crystal structures of 2. The names of the crystal structures refer to the conformer number from which they were generated.

The structures of the predicted conformers are in the file gelator_2_energy_ranked_conformers.pdb, in order of increasing energy. 

CIFs of the 10 lowest energy predicted crystal structures are included in the file CSP_10_lowest.zip.

The XRPD folder contains XRPD data of various xerogels, bulk and chloroform purified compoound 2.