ŇAn 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 S2. Optimized Coordinates () of CuTPP(F).

Cu        0.000000    0.000000    0.000000
N         0.000000    2.020149    0.000000
N         0.000000   -2.020149    0.000000
N        -2.020149    0.000000    0.000000
N         2.020149    0.000000    0.000000
C         1.099686    2.850838    0.000000
C        -1.099686    2.850838    0.000000
C         1.099686   -2.850838    0.000000
C        -1.099686   -2.850838    0.000000
C         2.850838    1.099686    0.000000
C         2.850838   -1.099686    0.000000
C        -2.850838    1.099686    0.000000
C        -2.850838   -1.099686    0.000000
C         0.680229    4.233043    0.000000
C        -0.680229    4.233043    0.000000
C         0.680229   -4.233043    0.000000
C        -0.680229   -4.233043    0.000000
C         4.233043    0.680229    0.000000
C         4.233043   -0.680229    0.000000
C        -4.233043    0.680229    0.000000
C        -4.233043   -0.680229    0.000000
C         2.435114    2.435114    0.000000
C        -2.435114    2.435114    0.000000
C         2.435114   -2.435114    0.000000
C        -2.435114   -2.435114    0.000000
H         1.343979    5.091476    0.000000
H        -1.343979    5.091476    0.000000
H         1.343979   -5.091476    0.000000
H        -1.343979   -5.091476    0.000000
H         5.091476    1.343979    0.000000
H         5.091476   -1.343979    0.000000
H        -5.091476    1.343979    0.000000
H        -5.091476   -1.343979    0.000000
C         3.494409    3.494409    0.000000
C        -3.494409    3.494409    0.000000
C         3.494409   -3.494409    0.000000
C        -3.494409   -3.494409    0.000000
C         4.012582    4.012582    1.193423
C        -4.012582    4.012582    1.193423
C         4.012582   -4.012582    1.193423
C        -4.012582   -4.012582    1.193423
C         4.012582    4.012582   -1.193423
C        -4.012582    4.012582   -1.193423
C         4.012582   -4.012582   -1.193423
C        -4.012582   -4.012582   -1.193423
C         5.000062    5.000062    1.208282
C        -5.000062    5.000062    1.208282
C         5.000062   -5.000062    1.208282
C        -5.000062   -5.000062    1.208282
C         5.000062    5.000062   -1.208282
C        -5.000062    5.000062   -1.208282
C         5.000062   -5.000062   -1.208282
C        -5.000062   -5.000062   -1.208282
C         5.494241    5.494241    0.000000
C        -5.494241    5.494241    0.000000
C         5.494241   -5.494241    0.000000
C        -5.494241   -5.494241    0.000000
F         3.554930    3.554930    2.378206
F        -3.554930    3.554930    2.378206
F         3.554930   -3.554930    2.378206
F        -3.554930   -3.554930    2.378206
F         3.554930    3.554930   -2.378206
F        -3.554930    3.554930   -2.378206
F         3.554930   -3.554930   -2.378206
F        -3.554930   -3.554930   -2.378206
F         5.479165    5.479165    2.374604
F        -5.479165    5.479165    2.374604
F         5.479165   -5.479165    2.374604
F        -5.479165   -5.479165    2.374604
F         5.479165    5.479165   -2.374604
F        -5.479165    5.479165   -2.374604
F         5.479165   -5.479165   -2.374604
F        -5.479165   -5.479165   -2.374604
F         6.446515    6.446515    0.000000
F        -6.446515    6.446515    0.000000
F         6.446515   -6.446515    0.000000
F        -6.446515   -6.446515    0.000000