============ 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. PT 1 1 -0.03979 0.07599 -0.01435 0.00000 0.00000 0.00000 AU 2 1 2.24121 1.35234 -0.55318 0.00000 0.00000 0.00000 AU 3 1 -2.31855 -1.21730 0.44991 0.00000 0.00000 0.00000 CL 4 1 4.26276 2.55706 -1.24115 0.00000 0.00000 0.00000 CL 5 1 -4.41717 -2.38034 0.91658 0.00000 0.00000 0.00000 S 6 1 0.79400 -2.12116 -0.15868 0.00000 0.00000 0.00000 S 7 1 -1.42328 1.98400 0.24544 0.00000 0.00000 0.00000 S 8 1 -0.23812 0.21534 -2.35970 0.00000 0.00000 0.00000 S 9 1 0.69770 0.24921 2.22516 0.00000 0.00000 0.00000 P 10 1 2.77694 -1.83333 -0.34150 0.00000 0.00000 0.00000 P 11 1 -0.15802 3.50521 -0.22363 0.00000 0.00000 0.00000 P 12 1 -0.79575 -0.60517 3.24991 0.00000 0.00000 0.00000 P 13 1 -1.87503 -0.88648 -2.71572 0.00000 0.00000 0.00000 C 14 1 3.12602 -0.39288 -1.39029 0.00000 0.00000 0.00000 C 15 1 1.46752 3.09756 0.31039 0.00000 0.00000 0.00000 C 16 1 -1.57378 -1.85808 2.33582 0.00000 0.00000 0.00000 C 17 1 -3.06949 -0.64815 -1.46727 0.00000 0.00000 0.00000 SYMMETRIZATION OF GROUP NR. 1 PRINCIPAL INERTIA MOMENTS and DEGENERATION DEGREE 6363.59 6327.23 2066.68 2 ORTHOGONALIZATION MATRIX 0.173826 0.096913 0.979996 0.494576 -0.869132 -0.001775 0.851574 0.484992 -0.199008 ATOM ORTHOGONAL COORDINATES VECTORS TO MAKE SYMMETRICAL THE GROUP PT 1 0.02674 -0.00729 -0.00378 -0.02674 0.00729 0.00378 AU 2 0.01888 0.01248 2.66491 -0.01888 -0.01248 -0.00028 AU 3 -0.03973 -0.01109 -2.66394 0.03973 0.01109 -0.00069 CL 4 -0.18717 -0.03355 5.10760 0.18717 0.03355 0.00222 CL 5 -0.05990 -0.03901 -5.10801 0.05990 0.03901 -0.00182 S 6 -0.18270 2.31496 -0.33062 -0.02577 0.01652 0.01479 S 7 0.22576 -2.35030 -0.30826 -0.01730 0.01882 -0.00757 S 8 -2.29266 -0.22233 0.36165 -0.03882 0.01386 -0.04582 S 9 2.36644 0.20293 0.26258 -0.03496 0.00553 0.05325 P 10 0.01072 3.04583 1.53398 -0.11111 -0.00653 0.03100 P 11 0.13343 -3.04583 1.60033 -0.03304 0.00653 -0.03536 P 12 3.02829 0.20506 -1.62751 0.01101 -0.10467 0.06254 P 13 -3.03288 -0.07364 -1.49582 -0.00642 -0.02675 -0.06915 C 14 -0.81681 1.96840 2.73857 -0.05866 -0.03636 -0.04285 C 15 0.89983 -1.88853 2.68062 -0.02435 -0.04351 0.01511 C 16 1.87582 0.91083 -2.71580 0.05622 -0.03536 0.02008 C 17 -1.99393 -0.87375 -2.64585 0.06189 -0.00172 -0.04987 SYMMETRIZED ORTHOGONAL COORDINATES ATOMIC R.M.S. PT 1 1 0.00000 0.00000 0.00000 0.01960 0.01960 0.00378 * AU 2 1 0.00000 0.00000 2.66463 0.01549 0.02945 0.00053 * AU 3 1 0.00000 0.00000 -2.66463 0.02945 0.01549 0.00053 CL 4 1 0.00000 0.00000 5.10982 0.13520 0.04855 0.00203 * CL 5 1 0.00000 0.00000 -5.10982 0.04855 0.13520 0.00203 S 6 1 -0.20846 2.33148 -0.31583 0.01722 0.02897 0.03610 * S 7 1 0.20846 -2.33148 -0.31583 0.01722 0.02897 0.03610 S 8 1 -2.33148 -0.20846 0.31583 0.02897 0.01722 0.03610 S 9 1 2.33148 0.20846 0.31583 0.02897 0.01722 0.03610 P 10 1 -0.10039 3.03930 1.56497 0.07923 0.00787 0.05221 * P 11 1 0.10039 -3.03930 1.56497 0.07923 0.00787 0.05221 P 12 1 3.03930 0.10039 -1.56497 0.00787 0.07923 0.05221 P 13 1 -3.03930 -0.10039 -1.56497 0.00787 0.07923 0.05221 C 14 1 -0.87547 1.93204 2.69572 0.03636 0.05051 0.03519 * C 15 1 0.87547 -1.93204 2.69572 0.03636 0.05051 0.03519 C 16 1 1.93204 0.87547 -2.69572 0.05051 0.03636 0.03519 C 17 1 -1.93204 -0.87547 -2.69572 0.05051 0.03636 0.03519 * Atom defining the asymmetric unit for the found symmetry group. AVERAGE DIFFERENCE ON X,Y,Z,D 0.04776 0.02468 0.02683 0.06960 MAXIMUM DIFFERENCE ON X,Y,Z,D 0.18717 0.10467 0.06915 0.19017 DUE TO THE ATOMS CL 4 P 12 P 13 CL 4 Bond lengths and bond angles after symmetrization PT 1 -AU 2 2.6646 PT 1 -AU 3 2.6646 PT 1 - S 6 2.3620 PT 1 - S 7 2.3620 PT 1 - S 8 2.3620 PT 1 - S 9 2.3620 AU 2 -PT 1 2.6646 AU 2 -CL 4 2.4452 AU 2 - C 14 2.1214 AU 2 - C 15 2.1214 CL 4 -AU 2 2.4452 S 6 -PT 1 2.3620 S 6 - P 10 2.0125 P 10 - S 6 2.0125 P 10 - C 14 1.7622 C 14 -AU 2 2.1214 C 14 - P 10 1.7622 AU 2 -PT 1 -AU 3 180.000 AU 2 -PT 1 - S 6 97.684 AU 2 -PT 1 - S 7 97.684 AU 2 -PT 1 - S 8 82.316 AU 2 -PT 1 - S 9 82.316 AU 3 -PT 1 - S 6 82.316 AU 3 -PT 1 - S 7 82.316 AU 3 -PT 1 - S 8 97.684 AU 3 -PT 1 - S 9 97.684 S 6 -PT 1 - S 7 164.632 S 6 -PT 1 - S 8 91.024 S 6 -PT 1 - S 9 91.024 S 7 -PT 1 - S 8 91.024 S 7 -PT 1 - S 9 91.024 S 8 -PT 1 - S 9 164.632 PT 1 -AU 2 -CL 4 180.000 PT 1 -AU 2 - C 14 90.840 PT 1 -AU 2 - C 15 90.840 CL 4 -AU 2 - C 14 89.160 CL 4 -AU 2 - C 15 89.160 C 14 -AU 2 - C 15 178.321 PT 1 - S 6 - P 10 102.560 S 6 - P 10 - C 14 110.797 AU 2 - C 14 - P 10 112.417 Schoenflies symbol = S4 CSM = 0.6514 Molecular RMS = 0.0807 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) [S4 ] y,-x,-z 0.6514 0.1902 3) [C2 ] -x,-y,z 0.6014 0.1902 4) [S4 ] -y,x,-z 0.6514 0.1902