============ 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= 0.200 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. B1 1 -0.03264 -0.46565 -1.07813 0.00000 0.00000 0.00000 B2 1 0.02656 1.27301 -0.54264 0.00000 0.00000 0.00000 B3 1 1.29478 0.41627 -0.18239 0.00000 0.00000 0.00000 B4 1 -1.31272 0.36401 -0.14394 0.00000 0.00000 0.00000 B5 1 0.80746 -1.02525 0.43251 0.00000 0.00000 0.00000 B6 1 -0.82610 -1.02486 0.46270 0.00000 0.00000 0.00000 B7 1 0.04266 0.46248 1.05190 0.00000 0.00000 0.00000 SYMMETRIZATION OF GROUP NR. 1 PRINCIPAL INERTIA MOMENTS and DEGENERATION DEGREE 102.87 82.17 79.06 2 ORTHOGONALIZATION MATRIX 0.583400 0.751830 -0.307238 -0.811884 0.529562 -0.245781 -0.022084 0.392830 0.919346 ATOM ORTHOGONAL COORDINATES VECTORS TO MAKE SYMMETRICAL THE GROUP B1 -0.03789 0.04489 -1.17338 0.03789 -0.04489 0.01102 B2 1.13930 0.78594 0.00061 -0.02346 0.02477 -0.00061 B3 1.12438 -0.78594 -0.03275 -0.00853 -0.02477 0.03275 B4 -0.44794 1.29392 0.03965 0.02173 0.01784 -0.03965 B5 -0.43263 -1.30480 -0.02296 0.00641 -0.00695 0.02296 B6 -1.39463 0.01425 0.04103 0.01537 -0.01425 -0.04103 B7 0.04941 -0.04826 1.14779 -0.04941 0.04826 0.01457 SYMMETRIZED ORTHOGONAL COORDINATES ATOMIC R.M.S. B1 1 0.00000 0.00000 -1.16236 0.04534 0.04534 0.01291 * B2 1 1.11585 0.81071 0.00000 0.01569 0.01969 0.03116 * B3 1 1.11585 -0.81071 0.00000 0.01569 0.01969 0.03116 B4 1 -0.42622 1.31175 0.00000 0.02240 0.01148 0.03116 B5 1 -0.42622 -1.31175 0.00000 0.02240 0.01148 0.03116 B6 1 -1.37926 0.00000 0.00000 0.00939 0.02336 0.03116 B7 1 0.00000 0.00000 1.16236 0.04534 0.04534 0.01291 * Atom defining the asymmetric unit for the found symmetry group. AVERAGE DIFFERENCE ON X,Y,Z,D 0.02326 0.02596 0.02323 0.04656 MAXIMUM DIFFERENCE ON X,Y,Z,D 0.04941 0.04826 0.04103 0.07059 DUE TO THE ATOMS B7 B7 B6 B7 Bond lengths and bond angles after symmetrization B1 -B2 1.8037 B1 -B3 1.8037 B1 -B4 1.8037 B1 -B5 1.8037 B1 -B6 1.8037 B2 -B1 1.8037 B2 -B3 1.6214 B2 -B4 1.6214 B2 -B7 1.8037 B2 -B1 -B3 53.418 B2 -B1 -B4 53.418 B2 -B1 -B5 93.312 B2 -B1 -B6 93.312 B3 -B1 -B4 93.312 B3 -B1 -B5 53.418 B3 -B1 -B6 93.312 B4 -B1 -B5 93.312 B4 -B1 -B6 53.418 B5 -B1 -B6 53.418 B1 -B2 -B3 63.291 B1 -B2 -B4 63.291 B1 -B2 -B7 80.244 B3 -B2 -B4 108.000 B3 -B2 -B7 63.291 B4 -B2 -B7 63.291 Schoenflies symbol = D5h CSM = 0.2368 Molecular RMS = 0.0487 CSM,see: Zabrodsky et al. (1993) JACS, 115, 8278-8298 SYMMETRY GROUP MATRICES 1 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE E 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 2 CSM = 0.23 MAX. DIFF. (Angstrom)=0.0691 TYPE C5 0.3090169944 -0.9510565163 0.0000000000 0.9510565163 0.3090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 3 CSM = 0.11 MAX. DIFF. (Angstrom)=0.0483 TYPE Cs 1.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 4 CSM = 0.19 MAX. DIFF. (Angstrom)=0.0655 TYPE Cs 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 5 CSM = 0.10 MAX. DIFF. (Angstrom)=0.0458 TYPE C2 1.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 6 CSM = 0.23 MAX. DIFF. (Angstrom)=0.0691 TYPE C5 -0.8090169944 -0.5877852523 0.0000000000 0.5877852523 -0.8090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 7 CSM = 0.22 MAX. DIFF. (Angstrom)=0.0681 TYPE Cs 0.3090169944 0.9510565163 0.0000000000 0.9510565163 -0.3090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 8 CSM = 0.24 MAX. DIFF. (Angstrom)=0.0706 TYPE S5 0.3090169944 -0.9510565163 0.0000000000 0.9510565163 0.3090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 9 CSM = 0.05 MAX. DIFF. (Angstrom)=0.0338 TYPE C2 0.3090169944 0.9510565163 0.0000000000 0.9510565163 -0.3090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 10 CSM = 0.23 MAX. DIFF. (Angstrom)=0.0691 TYPE C5 -0.8090169944 0.5877852523 0.0000000000 -0.5877852523 -0.8090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 11 CSM = 0.15 MAX. DIFF. (Angstrom)=0.0619 TYPE Cs -0.8090169944 0.5877852523 0.0000000000 0.5877852523 0.8090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 12 CSM = 0.24 MAX. DIFF. (Angstrom)=0.0706 TYPE S5 -0.8090169944 -0.5877852523 0.0000000000 0.5877852523 -0.8090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 13 CSM = 0.06 MAX. DIFF. (Angstrom)=0.0341 TYPE C2 -0.8090169944 0.5877852523 0.0000000000 0.5877852523 0.8090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 14 CSM = 0.23 MAX. DIFF. (Angstrom)=0.0691 TYPE C5 0.3090169944 0.9510565163 0.0000000000 -0.9510565163 0.3090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 15 CSM = 0.06 MAX. DIFF. (Angstrom)=0.0321 TYPE Cs -0.8090169944 -0.5877852523 0.0000000000 -0.5877852523 0.8090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 16 CSM = 0.24 MAX. DIFF. (Angstrom)=0.0706 TYPE S5 -0.8090169944 0.5877852523 0.0000000000 -0.5877852523 -0.8090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 17 CSM = 0.19 MAX. DIFF. (Angstrom)=0.0597 TYPE C2 -0.8090169944 -0.5877852523 0.0000000000 -0.5877852523 0.8090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 18 CSM = 0.04 MAX. DIFF. (Angstrom)=0.0251 TYPE Cs 0.3090169944 -0.9510565163 0.0000000000 -0.9510565163 -0.3090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 19 CSM = 0.24 MAX. DIFF. (Angstrom)=0.0706 TYPE S5 0.3090169944 0.9510565163 0.0000000000 -0.9510565163 0.3090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 20 CSM = 0.21 MAX. DIFF. (Angstrom)=0.0644 TYPE C2 0.3090169944 -0.9510565163 0.0000000000 -0.9510565163 -0.3090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000