Naveen and co-workers reported a set of ~86k mononuclear octahedral transition metal complexes, from which we curated M complexes, M= Cr, Mn, Fe, Co, Ni, Cu, Zn with 100 atoms or less. We further constrained the nonmetal elements to {H, C, N, O, F, P, S, Cl, Br}. Next, complexes with missing hydrogens or disorder were excluded, leading to a set of 23308 complexes, each of which has at least two ligands. We then used molSimplify to break the complexes apart to obtain ligand information. Each ligand is masked for diffusion/generation: For example, for a complex with six ligands, we can obtain six variations of this complex, each of which has a unique ligand to diffuse/generate. With such an implementation, we finally obtained 87531 samples. All hydrogen atoms were removed to reduce the computational cost. Two subsets of 400 samples are used for validation and testing, while the remaining data was used for training.