Normal structural decomposition (NSD) analysis: The NSD method, originally developed by Shelnutt and coworkers, and updated by Kingsbury and Senge, was used to delineate, quantify, and illustrate the various distortions modes present in the macrocycles. Analysis was performed with the NSD online interface, available at . Visualization: Molecules were visualized using GaussView 6, VMD and Jmol programs. All molecular structures presented in this article were created using VMD. The ECD and UV-Vis spectra were visualized using GaussView 6. For spectral building a bandwidth of 0.1 eV was used as it had the best agreement with the experimental spectra. The rotatory strengths were calculated based on the dipole velocity formalism (as it is origin independent). Supporting Information (see footnote on the first page of this article): Final geometries in separate xyz file, calculated energies of all conformers; excitation energies; oscillator and rotary strengths.