The electronic structure of 1-La was calculated with a variety of DFT methods using ORCA v.5.0 (see Experimental Section for details). The models of 1-La used included the XRD-determined atomic positions with and without geometry-optimized H-positions, and fully geometry-optimized structures starting from the XRD structure (see Supporting Information Tables S8-S12 for geometry-optimized atomic positions). P NMR chemical shielding tensors were calculated in all cases. A variety of methods were used, including BP86 and B3LYPHFXX with exact exchange contributions ranging from 20% to 50% (see Supporting