For each catalyst intermediate we perform the ETKDG embedding with n confs = 500 with a RMSD pruning threshold of 1. This is done to ensure a diverse conformer pool and in general results in approximately 50-300 conformers for each catalyst intermediate. Additionally, the stereoisomer step of the pre-screening (Figure ) is redone for each molecule with the increased number of conformers to ensure that the optimal ligand orientation is found. The coordinating atom for each ligand is kept the same. Additional results from the conformer search is shown in the SI.