Data for "Conformational control of Pd2L4 assemblies with unsymmetrical ligands"

In the following subdirectories are the input and output of Gaussian calculations for this publication: James E. M. Lewis, et.al., Conformational Control of Pd2L4 Assemblies with Unsymmetrical Ligands, Chem. Sci. DOI: 10.1039/C9SC05534G Previously uploaded in 10.5281/zenodo.8432296 and https://github.com/andrewtarzia/citable_data sub-directories: b3lyp_calculations/ Gaussian16 input and output for DFT calculations on the cages in this publication. See the README in that directory. pywindow_analysis/ python code to run pywindow analysis on reported CIFs and calculated XYZ structures. See the README in that directory.