Experimental data for the crystalline structure of [8]CPP was obtained from the literature. The unit cell dimensions are a = 12.933 Å, b = 8.010 Å, c = 19.368 Å, α = γ = 90°, β = 105.363°, the cell containing two [8]CPPs. A supercell of 432 units of [8]CPPs has been created replicating the unit cell (6×6×6). Cristallographic data for graphite were also obtained from literature. The dimensions of the graphite crystal cell are a = b = 2.470 Å, c = 6.790 Å, α = β = 90°and γ = 120°, and the unit cell contains two layers of two atoms each. The interlayer separation is fixed to c/2 Å. A rectangular eight-atom cell was created from the hexagonal graphite unit cell,