============ SYMMOL A PROGRAM FOR THE SYMMETRIZATION OF GROUPS OF ATOMS By Tullio Pilati and Alessandra Forni Version November 4th 2002 =================================================== INDWGH=1 ===> WEIGHTS AS ATOMIC MASS INDTOL=1 ===> TOLERANCE=CONSTANT CONSTANTS OF TOLERANCE= 0.500 0.500 CELL 1.00000 1.00000 1.00000 90.000 90.000 90.000 1.00000 ATOM GROUP INPUT COORDINATES AND THEIR S.U. C5 1 -0.49150 -0.49150 -2.19394 0.00000 0.00000 0.00000 C5 1 0.49150 0.49150 -2.19394 0.00000 0.00000 0.00000 C4 1 1.64617 -0.05630 -1.64617 0.00000 0.00000 0.00000 C4 1 0.05630 -1.64617 -1.64617 0.00000 0.00000 0.00000 C4 1 -1.64617 0.05630 -1.64617 0.00000 0.00000 0.00000 C4 1 -0.05630 1.64617 -1.64617 0.00000 0.00000 0.00000 C3 1 1.40518 -1.40518 -1.40518 0.00000 0.00000 0.00000 C3 1 -1.40518 1.40518 -1.40518 0.00000 0.00000 0.00000 C5 1 2.19394 0.49150 -0.49150 0.00000 0.00000 0.00000 C5 1 -2.19394 -0.49150 -0.49150 0.00000 0.00000 0.00000 C5 1 0.49150 2.19394 -0.49150 0.00000 0.00000 0.00000 C5 1 -0.49150 -2.19394 -0.49150 0.00000 0.00000 0.00000 C4 1 1.64617 -1.64617 -0.05630 0.00000 0.00000 0.00000 C4 1 -1.64617 1.64617 -0.05630 0.00000 0.00000 0.00000 C4 1 -1.64617 -1.64617 0.05630 0.00000 0.00000 0.00000 C4 1 1.64617 1.64617 0.05630 0.00000 0.00000 0.00000 C5 1 0.49150 -2.19394 0.49150 0.00000 0.00000 0.00000 C5 1 -2.19394 0.49150 0.49150 0.00000 0.00000 0.00000 C5 1 2.19394 -0.49150 0.49150 0.00000 0.00000 0.00000 C5 1 -0.49150 2.19394 0.49150 0.00000 0.00000 0.00000 C3 1 -1.40518 -1.40518 1.40518 0.00000 0.00000 0.00000 C3 1 1.40518 1.40518 1.40518 0.00000 0.00000 0.00000 C4 1 1.64617 0.05630 1.64617 0.00000 0.00000 0.00000 C4 1 -0.05630 -1.64617 1.64617 0.00000 0.00000 0.00000 C4 1 0.05630 1.64617 1.64617 0.00000 0.00000 0.00000 C4 1 -1.64617 -0.05630 1.64617 0.00000 0.00000 0.00000 C5 1 -0.49150 0.49150 2.19394 0.00000 0.00000 0.00000 C5 1 0.49150 -0.49150 2.19394 0.00000 0.00000 0.00000 SYMMETRIZATION OF GROUP NR. 1 PRINCIPAL INERTIA MOMENTS and DEGENERATION DEGREE 1219.74 1219.74 1219.74 3 ORTHOGONALIZATION MATRIX 1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 ATOM ORTHOGONAL COORDINATES VECTORS TO MAKE SYMMETRICAL THE GROUP C5 -0.49150 0.49150 2.19394 0.00000 0.00000 0.00000 C5 0.49150 -0.49150 2.19394 0.00000 0.00000 0.00000 C4 1.64617 0.05630 1.64617 0.00000 0.00000 0.00000 C4 0.05630 1.64617 1.64617 0.00000 0.00000 0.00000 C4 -1.64617 -0.05630 1.64617 0.00000 0.00000 0.00000 C4 -0.05630 -1.64617 1.64617 0.00000 0.00000 0.00000 C3 1.40518 1.40518 1.40518 0.00000 0.00000 0.00000 C3 -1.40518 -1.40518 1.40518 0.00000 0.00000 0.00000 C5 2.19394 -0.49150 0.49150 0.00000 0.00000 0.00000 C5 -2.19394 0.49150 0.49150 0.00000 0.00000 0.00000 C5 0.49150 -2.19394 0.49150 0.00000 0.00000 0.00000 C5 -0.49150 2.19394 0.49150 0.00000 0.00000 0.00000 C4 1.64617 1.64617 0.05630 0.00000 0.00000 0.00000 C4 -1.64617 -1.64617 0.05630 0.00000 0.00000 0.00000 C4 -1.64617 1.64617 -0.05630 0.00000 0.00000 0.00000 C4 1.64617 -1.64617 -0.05630 0.00000 0.00000 0.00000 C5 0.49150 2.19394 -0.49150 0.00000 0.00000 0.00000 C5 -2.19394 -0.49150 -0.49150 0.00000 0.00000 0.00000 C5 2.19394 0.49150 -0.49150 0.00000 0.00000 0.00000 C5 -0.49150 -2.19394 -0.49150 0.00000 0.00000 0.00000 C3 -1.40518 1.40518 -1.40518 0.00000 0.00000 0.00000 C3 1.40518 -1.40518 -1.40518 0.00000 0.00000 0.00000 C4 1.64617 -0.05630 -1.64617 0.00000 0.00000 0.00000 C4 -0.05630 1.64617 -1.64617 0.00000 0.00000 0.00000 C4 0.05630 -1.64617 -1.64617 0.00000 0.00000 0.00000 C4 -1.64617 0.05630 -1.64617 0.00000 0.00000 0.00000 C5 -0.49150 -0.49150 -2.19394 0.00000 0.00000 0.00000 C5 0.49150 0.49150 -2.19394 0.00000 0.00000 0.00000 SYMMETRIZED ORTHOGONAL COORDINATES ATOMIC R.M.S. C5 1 -0.49150 0.49150 2.19394 0.00000 0.00000 0.00000 * C5 1 0.49150 -0.49150 2.19394 0.00000 0.00000 0.00000 C4 1 1.64617 0.05630 1.64617 0.00000 0.00000 0.00000 * C4 1 0.05630 1.64617 1.64617 0.00000 0.00000 0.00000 C4 1 -1.64617 -0.05630 1.64617 0.00000 0.00000 0.00000 C4 1 -0.05630 -1.64617 1.64617 0.00000 0.00000 0.00000 C3 1 1.40518 1.40518 1.40518 0.00000 0.00000 0.00000 * C3 1 -1.40518 -1.40518 1.40518 0.00000 0.00000 0.00000 C5 1 2.19394 -0.49150 0.49150 0.00000 0.00000 0.00000 C5 1 -2.19394 0.49150 0.49150 0.00000 0.00000 0.00000 C5 1 0.49150 -2.19394 0.49150 0.00000 0.00000 0.00000 C5 1 -0.49150 2.19394 0.49150 0.00000 0.00000 0.00000 C4 1 1.64617 1.64617 0.05630 0.00000 0.00000 0.00000 C4 1 -1.64617 -1.64617 0.05630 0.00000 0.00000 0.00000 C4 1 -1.64617 1.64617 -0.05630 0.00000 0.00000 0.00000 C4 1 1.64617 -1.64617 -0.05630 0.00000 0.00000 0.00000 C5 1 0.49150 2.19394 -0.49150 0.00000 0.00000 0.00000 C5 1 -2.19394 -0.49150 -0.49150 0.00000 0.00000 0.00000 C5 1 2.19394 0.49150 -0.49150 0.00000 0.00000 0.00000 C5 1 -0.49150 -2.19394 -0.49150 0.00000 0.00000 0.00000 C3 1 -1.40518 1.40518 -1.40518 0.00000 0.00000 0.00000 C3 1 1.40518 -1.40518 -1.40518 0.00000 0.00000 0.00000 C4 1 1.64617 -0.05630 -1.64617 0.00000 0.00000 0.00000 C4 1 -0.05630 1.64617 -1.64617 0.00000 0.00000 0.00000 C4 1 0.05630 -1.64617 -1.64617 0.00000 0.00000 0.00000 C4 1 -1.64617 0.05630 -1.64617 0.00000 0.00000 0.00000 C5 1 -0.49150 -0.49150 -2.19394 0.00000 0.00000 0.00000 C5 1 0.49150 0.49150 -2.19394 0.00000 0.00000 0.00000 * Atom defining the asymmetric unit for the found symmetry group. AVERAGE DIFFERENCE ON X,Y,Z,D 0.00000 0.00000 0.00000 0.00000 MAXIMUM DIFFERENCE ON X,Y,Z,D 0.00000 0.00000 0.00000 0.00000 DUE TO THE ATOMS C4 C5 C5 C5 Bond lengths and bond angles after symmetrization C5 -C5 1.3902 C5 -C4 1.3905 C5 -C4 1.3905 C4 -C5 1.3905 C4 -C3 1.3913 C4 -C5 1.3905 C3 -C4 1.3913 C3 -C4 1.3913 C3 -C4 1.3913 C5 -C5 -C4 107.976 C5 -C5 -C4 107.976 C4 -C5 -C4 119.942 C5 -C4 -C3 107.840 C5 -C4 -C5 119.939 C3 -C4 -C5 107.840 C4 -C3 -C4 107.811 C4 -C3 -C4 107.811 C4 -C3 -C4 107.811 Schoenflies symbol = Td CSM = 0.0000 Molecular RMS = 0.0000 CSM,see: Zabrodsky et al. (1993) JACS, 115, 8278-8298 Symmetry element its CSM and Max.Diff. Symmetry element its CSM and Max.Diff. 1) [E ] x,y,z 0.0000 0.0000 2) [C3 ] y,z,x 0.0000 0.0000 3) [C2 ] -x,-y,z 0.0000 0.0000 4) [S4 ] -x,-z,y 0.0000 0.0000 5) [C2 ] x,-y,-z 0.0000 0.0000 6) [C2 ] -x,y,-z 0.0000 0.0000 7) [C3 ] z,x,y 0.0000 0.0000 8) [C3 ] -y,z,-x 0.0000 0.0000 9) [Cs ] -z,y,-x 0.0000 0.0000 10) [C3 ] -y,-z,x 0.0000 0.0000 11) [C3 ] y,-z,-x 0.0000 0.0000 12) [C3 ] z,-x,-y 0.0000 0.0000 13) [S4 ] y,-x,-z 0.0000 0.0000 14) [C3 ] -z,x,-y 0.0000 0.0000 15) [C3 ] -z,-x,y 0.0000 0.0000 16) [Cs ] x,z,y 0.0000 0.0000 17) [Cs ] z,y,x 0.0000 0.0000 18) [Cs ] y,x,z 0.0000 0.0000 19) [S4 ] z,-y,-x 0.0000 0.0000 20) [Cs ] -y,-x,z 0.0000 0.0000 21) [S4 ] -x,z,-y 0.0000 0.0000 22) [S4 ] -y,x,-z 0.0000 0.0000 23) [Cs ] x,-z,-y 0.0000 0.0000 24) [S4 ] -z,-y,x 0.0000 0.0000