The accumulated relative line widths of the rigid and flexible cell simulations with respect to the loading are given in Figure (the corresponding plot of simulations of the A conformer are given in Figure of the Supporting Information). Low loadings in the flexible simulation cell exhibit a high ordering (large line width) across all temperatures, as the closed framework confines the few adsorbed CO2 molecules. In the rigid cell, low loadings exhibit less CO2 movement than in the flexible cell for simulation temperatures above 200 K. This is to be expected since the confinement by the framework is much less intense (larger pores). Since the first molecules to be adsorbed have access to the strongest adsorption sites, they however still exhibit a high degree of order resulting in almost "frozen" positioning at lower temperatures.