Next, we identify, group, and categorize the atoms belonging to the PyC ligands in the parent Ni(PyC) 2 crystal structure. We search the bonding graph of Ni(PyC) 2 for cycles of length six using Choosing the substitution sites. To construct a Ni(PyC-o-X) 2 (Ni(PyC-m-X) 2 ) crystal-structure model, there are two possible ortho (meta) substitution sites. For each of the eight PyC ligands in the prepared parent MOF, we choose one of these two ortho (meta) positions at random to mimic random rotational orientations of the PyC-o-X (PyC-m-X) ligand in the MOF. Our intention in replicating the reported crystal structure of the parent MOF twice in the a-direction was to enable exploration of different relative orientations of the functional groups.