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Intermolecular distances relative to π-π interactions. Offset face to face π-π interactions: 1) For the benzene ring composed of carbon atoms C1 to C6 (bz(C1-C6)) and bz(C12-C17(-y+1, x-y, z+1/3)): centroid separation = 4.832 Å; dihedral angle = 25.7°, 2) For bz(C1-C6) and bz(C1-C6(-y+l, x-y, z+1/3, or -x+y+1, -x+1, z-1/3)): centroid separation = 5. 115 Å; dihedral angle = 7.97̊. 3) For bz(C12-C17) and bz(C36-C41(-x+y +1, -x+1, z-1/3)): centroid separation = 5.464 Å; dihedral angle = 4.96°. Edge-to-face π-π interactions: 1) For bz (C12-C17) and bz(C24-C29(-y+1, x-y, z+1/3)): centroid separation = 5.483 Å; dihedral angle = 63.1°. 2) For bz(C24-C29) and bz(C36-C41(-y+1, x-y, z+1/3)): centroid separation = 5.303 Å; dihedral angle = 68.0°.
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