Our DFT results show two things. First, in the ferrohexapolar case, the linker is allowed to relax into the pore, bending away from the c-direction by 28.5°. In the antiferrohexapolar case, however, symmetry dictates that the linker must be aligned along c. The large angular relaxation in the ferrohexapolar configuration partially explains the high degree of linker disorder, as reflected by the anisotropic displacement parameters obtained in the average structure refinement [Fig. . Second, with a difference in relaxed energy of ∆E = 0.20 kJ mol-1, the linker is considerably more strained in the antiferrohexapolar configuration than it is in the ferrohexapolar configurations, likely because the latter allows the linker to relax in the pore. While the energy difference itself is not small compared to the thermal energy at the temperature of crystallization, the long correlation length along c indicates that many of these interactions contribute additively to the overall interaction energy between chains. That being said, the relatively small energy difference between confirmations may explain why long-range ferrohexapolar order is suppressed. Overall, these observations explain the preference for ferrohexapolar correlations between the SBUs, as seen experimentally.