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(a) Description of the H-exchange by means of O–H bond length (red profile) and H-bond length (black profile) for the head-to-head carboxylic groups in a honeycomb structure as a function of temperature. (b) Statistical description of the carboxylic group’s rotation by means of the variation of C–C–C–O dihedral angles (in degrees) for 20 BTB molecules during the temperature ramp from 350 to 650 K for BTB molecules in the honeycomb structure.
