Data underlying the figures in the publication "Concentration-Dependent Self-Assembly of an Unusually Large Hexameric Hydrogen-Bonded Molecular Cage"; Chem. Eur.J., 2021, 27,4447 –4453. Table of contents: 1. Figure 1 1.1 ChemDraw File 1.2 Spantan Models 2. Figure 2 2.1 ChemDraw File 2.2 X-Ray Data 3. Figure 3 3.1 ChemDraw File 3.2 NMR Spectra; comparison 4. Figure 4 4.1 Figure 4a. ChemDraw File 4.2 Figure 4b. Partial NMR Spectra; comparison 4.3 Figure 4c. Excel File 4.4 Figure 4d. DOSY NMR Spectrum 5. Figure 5 5.1 Figure 5a. ChemDraw File 5.2 Figure 5b. Excel file; concentration dependence 5.3 Figure 5c. Excel file; comparison of the diffusion coefficients