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 S3. Optimized Coordinates () of CuPc. Cu 0.000000 0.000000 0.000000 N 0.000000 1.967835 0.000000 N 1.967835 0.000000 0.000000 N 0.000000 -1.967835 0.000000 N -1.967835 0.000000 0.000000 N 2.395038 2.395038 0.000000 N 2.395038 -2.395038 0.000000 N -2.395038 2.395038 0.000000 N -2.395038 -2.395038 0.000000 C 2.770949 1.120738 0.000000 C 2.770949 -1.120738 0.000000 C 1.120738 -2.770949 0.000000 C -1.120738 -2.770949 0.000000 C -2.770949 -1.120738 0.000000 C -2.770949 1.120738 0.000000 C -1.120738 2.770949 0.000000 C 1.120738 2.770949 0.000000 C 4.169915 0.704604 0.000000 C 4.169915 -0.704604 0.000000 C 0.704604 -4.169915 0.000000 C -0.704604 -4.169915 0.000000 C -4.169915 -0.704604 0.000000 C -4.169915 0.704604 0.000000 C -0.704604 4.169915 0.000000 C 0.704604 4.169915 0.000000 C 5.365558 1.426933 0.000000 C 5.365558 -1.426933 0.000000 C 1.426933 -5.365558 0.000000 C -1.426933 -5.365558 0.000000 C -5.365558 -1.426933 0.000000 C -5.365558 1.426933 0.000000 C -1.426933 5.365558 0.000000 C 1.426933 5.365558 0.000000 C 6.560180 0.704373 0.000000 C 6.560180 -0.704373 0.000000 C 0.704373 -6.560180 0.000000 C -0.704373 -6.560180 0.000000 C -6.560180 -0.704373 0.000000 C -6.560180 0.704373 0.000000 C -0.704373 6.560180 0.000000 C 0.704373 6.560180 0.000000 H 5.357438 2.516673 0.000000 H 5.357438 -2.516673 0.000000 H 2.516673 -5.357438 0.000000 H -2.516673 -5.357438 0.000000 H -5.357438 -2.516673 0.000000 H -5.357438 2.516673 0.000000 H -2.516673 5.357438 0.000000 H 2.516673 5.357438 0.000000 H -1.236686 -7.511949 0.000000 H 1.236686 -7.511949 0.000000 H 7.511949 -1.236686 0.000000 H 7.511949 1.236686 0.000000 H 1.236686 7.511949 0.000000 H -1.236686 7.511949 0.000000 H -7.511949 1.236686 0.000000 H -7.511949 -1.236686 0.000000