ÒAn experimental and theoretical study of the electronic structure of CuTPP and CuTPP(F) complexes IÓ by G. Mangione, S. Carlotto, M. Sambi, G. Ligorio, M. Timpel, A. Vittadini, M. V. Nardi and M. Casarin Table S1. Optimized Coordinates () of CuTPP. Cu 0.000000 0.000000 0.000000 N 0.000000 2.018890 0.000000 N 0.000000 -2.018890 0.000000 N -2.018890 0.000000 0.000000 N 2.018890 0.000000 0.000000 C 1.102640 2.849765 0.000000 C -1.102640 2.849765 0.000000 C 1.102640 -2.849765 0.000000 C -1.102640 -2.849765 0.000000 C 2.849765 1.102640 0.000000 C 2.849765 -1.102640 0.000000 C -2.849765 1.102640 0.000000 C -2.849765 -1.102640 0.000000 C 0.681271 4.231323 0.000000 C -0.681271 4.231323 0.000000 C 0.681271 -4.231323 0.000000 C -0.681271 -4.231323 0.000000 C 4.231323 0.681271 0.000000 C 4.231323 -0.681271 0.000000 C -4.231323 0.681271 0.000000 C -4.231323 -0.681271 0.000000 C 2.441741 2.441741 0.000000 C -2.441741 2.441741 0.000000 C 2.441741 -2.441741 0.000000 C -2.441741 -2.441741 0.000000 H 1.351245 5.084940 0.000000 H -1.351245 5.084940 0.000000 H 1.351245 -5.084940 0.000000 H -1.351245 -5.084940 0.000000 H 5.084940 1.351245 0.000000 H 5.084940 -1.351245 0.000000 H -5.084940 1.351245 0.000000 H -5.084940 -1.351245 0.000000 C 3.503113 3.503113 0.000000 C -3.503113 3.503113 0.000000 C 3.503113 -3.503113 0.000000 C -3.503113 -3.503113 0.000000 C 4.008566 4.008566 1.207580 C -4.008566 4.008566 1.207580 C 4.008566 -4.008566 1.207580 C -4.008566 -4.008566 1.207580 C 4.008566 4.008566 -1.207580 C -4.008566 4.008566 -1.207580 C 4.008566 -4.008566 -1.207580 C -4.008566 -4.008566 -1.207580 C 4.997364 4.997364 1.208380 C -4.997364 4.997364 1.208380 C 4.997364 -4.997364 1.208380 C -4.997364 -4.997364 1.208380 C 4.997364 4.997364 -1.208380 C -4.997364 4.997364 -1.208380 C 4.997364 -4.997364 -1.208380 C -4.997364 -4.997364 -1.208380 C 5.494535 5.494535 0.000000 C -5.494535 5.494535 0.000000 C 5.494535 -5.494535 0.000000 C -5.494535 -5.494535 0.000000 H 3.620145 3.620145 2.150933 H -3.620145 3.620145 2.150933 H 3.620145 -3.620145 2.150933 H -3.620145 -3.620145 2.150933 H 3.620145 3.620145 -2.150933 H -3.620145 3.620145 -2.150933 H 3.620145 -3.620145 -2.150933 H -3.620145 -3.620145 -2.150933 H 5.379179 5.379179 2.156140 H -5.379179 5.379179 2.156140 H 5.379179 -5.379179 2.156140 H -5.379179 -5.379179 2.156140 H 5.379179 5.379179 -2.156140 H -5.379179 5.379179 -2.156140 H 5.379179 -5.379179 -2.156140 H -5.379179 -5.379179 -2.156140 H 6.266138 6.266138 0.000000 H -6.266138 6.266138 0.000000 H 6.266138 -6.266138 0.000000 H -6.266138 -6.266138 0.000000