============ 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= 0.300 0.300 CELL 1.00000 1.00000 1.00000 90.000 90.000 90.000 1.00000 ATOM GROUP INPUT COORDINATES AND THEIR S.U. Fe1 1 0.00000 -0.00520 0.00190 0.00000 0.00000 0.00000 C1 1 0.00000 1.22380 1.65700 0.00000 0.00000 0.00000 C2 1 -1.15680 0.37960 1.65390 0.00000 0.00000 0.00000 C3 1 -0.71780 -0.98830 1.66070 0.00000 0.00000 0.00000 C4 1 1.15670 0.37970 1.65390 0.00000 0.00000 0.00000 C5 1 0.71780 -0.98830 1.66070 0.00000 0.00000 0.00000 H1 1 -0.00010 2.30280 1.66400 0.00000 0.00000 0.00000 H2 1 -2.18400 0.71230 1.64720 0.00000 0.00000 0.00000 H3 1 -1.35280 -1.86090 1.66440 0.00000 0.00000 0.00000 H4 1 2.18400 0.71250 1.64720 0.00000 0.00000 0.00000 H5 1 1.35290 -1.86080 1.66440 0.00000 0.00000 0.00000 C1B 1 0.00000 -1.20320 -1.67640 0.00000 0.00000 0.00000 C2B 1 1.15230 -0.36790 -1.65930 0.00000 0.00000 0.00000 C3B 1 0.71150 0.98410 -1.64950 0.00000 0.00000 0.00000 C4B 1 -0.71150 0.98410 -1.64950 0.00000 0.00000 0.00000 C5B 1 -1.15220 -0.36800 -1.65930 0.00000 0.00000 0.00000 H1B 1 0.00010 -2.28400 -1.69610 0.00000 0.00000 0.00000 H2B 1 2.17950 -0.70270 -1.65800 0.00000 0.00000 0.00000 H3B 1 1.34650 1.85850 -1.64260 0.00000 0.00000 0.00000 H4B 1 -1.34660 1.85840 -1.64260 0.00000 0.00000 0.00000 H5B 1 -2.17950 -0.70280 -1.65800 0.00000 0.00000 0.00000 SYMMETRIZATION OF GROUP NR. 1 PRINCIPAL INERTIA MOMENTS and DEGENERATION DEGREE 473.30 473.03 230.50 2 ORTHOGONALIZATION MATRIX -0.586859 0.809689 0.000006 0.809689 0.586859 0.000024 0.000016 0.000019 -1.000000 ATOM ORTHOGONAL COORDINATES VECTORS TO MAKE SYMMETRICAL THE GROUP Fe1 -0.00495 -0.00359 -0.00189 0.00495 0.00359 0.00189 C1 0.99016 0.71770 -1.65696 -0.00698 -0.00338 -0.00107 C2 0.98550 -0.71438 -1.65390 -0.00232 0.00005 -0.00413 C3 -0.37970 -1.16169 -1.66072 0.00416 0.00589 0.00268 C4 -0.37211 1.15890 -1.65386 -0.00343 -0.00310 -0.00417 C5 -1.22220 0.00070 -1.66069 0.00692 -0.00070 0.00266 H1 1.86388 1.35084 -1.66394 -0.00695 -0.00171 0.00547 H2 1.85771 -1.35084 -1.64721 -0.00078 0.00171 -0.01126 H3 -0.71358 -2.18793 -1.66445 0.00430 0.00499 0.00597 H4 -0.70553 2.18600 -1.64714 -0.00375 -0.00306 -0.01133 H5 -2.30136 0.00290 -1.66440 0.00608 -0.00290 0.00593 C1B -0.97497 -0.70669 1.67639 -0.00821 -0.00763 -0.01836 C2B -0.97487 0.71652 1.65932 -0.00830 -0.00220 -0.00129 C3B 0.37851 1.15304 1.64954 -0.00297 0.00275 0.00849 C4B 1.21361 0.00086 1.64952 0.00166 -0.00086 0.00851 C5B 0.37746 -1.14947 1.65929 -0.00192 -0.00633 -0.00125 H1B -1.85014 -1.34089 1.69607 -0.00678 -0.00825 -0.03760 H2B -1.84878 1.35175 1.65803 -0.00814 -0.00262 0.00044 H3B 0.71385 2.18035 1.64267 -0.00457 0.00260 0.01580 H4B 2.29424 -0.00029 1.64263 0.00105 0.00029 0.01585 H5B 0.70926 -2.17774 1.65796 0.00002 -0.00520 0.00051 SYMMETRIZED ORTHOGONAL COORDINATES ATOMIC R.M.S. Fe1 1 0.00000 0.00000 0.00000 0.00433 0.00433 0.00189 * C1 1 0.98318 0.71432 -1.65803 0.00513 0.00432 0.00731 * C2 1 0.98318 -0.71432 -1.65803 0.00513 0.00432 0.00731 C3 1 -0.37554 -1.15580 -1.65803 0.00353 0.00571 0.00731 C4 1 -0.37554 1.15580 -1.65803 0.00353 0.00571 0.00731 C5 1 -1.21528 0.00000 -1.65803 0.00591 0.00318 0.00731 H1 1 1.85692 1.34913 -1.65847 0.00479 0.00425 0.01507 * H2 1 1.85692 -1.34913 -1.65847 0.00479 0.00425 0.01507 H3 1 -0.70928 -2.18294 -1.65847 0.00377 0.00517 0.01507 H4 1 -0.70928 2.18294 -1.65847 0.00377 0.00517 0.01507 H5 1 -2.29528 0.00000 -1.65847 0.00532 0.00357 0.01507 C1B 1 -0.98318 -0.71432 1.65803 0.00513 0.00432 0.00731 C2B 1 -0.98318 0.71432 1.65803 0.00513 0.00432 0.00731 C3B 1 0.37554 1.15580 1.65803 0.00353 0.00571 0.00731 C4B 1 1.21528 0.00000 1.65803 0.00591 0.00318 0.00731 C5B 1 0.37554 -1.15580 1.65803 0.00353 0.00571 0.00731 H1B 1 -1.85692 -1.34913 1.65847 0.00479 0.00425 0.01507 H2B 1 -1.85692 1.34913 1.65847 0.00479 0.00425 0.01507 H3B 1 0.70928 2.18294 1.65847 0.00377 0.00517 0.01507 H4B 1 2.29528 0.00000 1.65847 0.00532 0.00357 0.01507 H5B 1 0.70928 -2.18294 1.65847 0.00377 0.00517 0.01507 * Atom defining the asymmetric unit for the found symmetry group. AVERAGE DIFFERENCE ON X,Y,Z,D 0.00449 0.00332 0.00784 0.01102 MAXIMUM DIFFERENCE ON X,Y,Z,D 0.00830 0.00825 0.03760 0.03909 DUE TO THE ATOMS C2B H1B H1B H1B Bond lengths and bond angles after symmetrization Fe1 - C1 2.0557 Fe1 - C2 2.0557 Fe1 - C3 2.0557 Fe1 - C4 2.0557 Fe1 - C5 2.0557 Fe1 - C1B 2.0557 Fe1 - C2B 2.0557 Fe1 - C3B 2.0557 Fe1 - C4B 2.0557 Fe1 - C5B 2.0557 C1 - Fe1 2.0557 C1 - C2 1.4286 C1 - C4 1.4286 C1 - H1 1.0800 H1 - C1 1.0800 C1 - Fe1 - C2 40.667 C1 - Fe1 - C3 68.421 C1 - Fe1 - C4 40.667 C1 - Fe1 - C5 68.421 C1 - Fe1 - C1B 180.000 C1 - Fe1 - C2B 139.333 C1 - Fe1 - C3B 111.579 C1 - Fe1 - C4B 111.579 C1 - Fe1 - C5B 139.333 C2 - Fe1 - C3 40.667 C2 - Fe1 - C4 68.421 C2 - Fe1 - C5 68.421 C2 - Fe1 - C1B 139.333 C2 - Fe1 - C2B 180.000 C2 - Fe1 - C3B 139.333 C2 - Fe1 - C4B 111.579 C2 - Fe1 - C5B 111.579 C3 - Fe1 - C4 68.421 C3 - Fe1 - C5 40.667 C3 - Fe1 - C1B 111.579 C3 - Fe1 - C2B 139.333 C3 - Fe1 - C3B 180.000 C3 - Fe1 - C4B 139.333 C3 - Fe1 - C5B 111.579 C4 - Fe1 - C5 40.667 C4 - Fe1 - C1B 139.333 C4 - Fe1 - C2B 111.579 C4 - Fe1 - C3B 111.579 C4 - Fe1 - C4B 139.333 C4 - Fe1 - C5B 180.000 C5 - Fe1 - C1B 111.579 C5 - Fe1 - C2B 111.579 C5 - Fe1 - C3B 139.333 C5 - Fe1 - C4B 180.000 C5 - Fe1 - C5B 139.333 C1B - Fe1 - C2B 40.667 C1B - Fe1 - C3B 68.421 C1B - Fe1 - C4B 68.421 C1B - Fe1 - C5B 40.667 C2B - Fe1 - C3B 40.667 C2B - Fe1 - C4B 68.421 C2B - Fe1 - C5B 68.421 C3B - Fe1 - C4B 40.667 C3B - Fe1 - C5B 68.421 C4B - Fe1 - C5B 40.667 Fe1 - C1 - C2 69.667 Fe1 - C1 - C4 69.667 Fe1 - C1 - H1 126.263 C2 - C1 - C4 108.000 C2 - C1 - H1 126.000 C4 - C1 - H1 126.000 Schoenflies symbol = D5d CSM = 0.0177 Molecular RMS = 0.0133 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 = 0.01 MAX. DIFF. (Angstrom)=0.0370 TYPE C5 0.3090169944 -0.9510565163 0.0000000000 0.9510565163 0.3090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 3 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0198 TYPE Cs 1.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 4 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0253 TYPE C2 -1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 5 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0182 TYPE Ci -1.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 6 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0370 TYPE C5 -0.8090169944 -0.5877852523 0.0000000000 0.5877852523 -0.8090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 7 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0063 TYPE Cs 0.3090169944 0.9510565163 0.0000000000 0.9510565163 -0.3090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 8 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0184 TYPE C2 -0.3090169944 -0.9510565163 0.0000000000 -0.9510565163 0.3090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 9 CSM = 0.02 MAX. DIFF. (Angstrom)=0.0390 TYPE S10 -0.3090169944 0.9510565163 0.0000000000 -0.9510565163 -0.3090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 10 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0370 TYPE C5 -0.8090169944 0.5877852523 0.0000000000 -0.5877852523 -0.8090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 11 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0193 TYPE Cs -0.8090169944 0.5877852523 0.0000000000 0.5877852523 0.8090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 12 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0255 TYPE C2 0.8090169944 -0.5877852523 0.0000000000 -0.5877852523 -0.8090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 13 CSM = 0.02 MAX. DIFF. (Angstrom)=0.0390 TYPE S10 0.8090169944 0.5877852523 0.0000000000 -0.5877852523 0.8090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 14 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0370 TYPE C5 0.3090169944 0.9510565163 0.0000000000 -0.9510565163 0.3090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 15 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0272 TYPE Cs -0.8090169944 -0.5877852523 0.0000000000 -0.5877852523 0.8090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 16 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0181 TYPE C2 0.8090169944 0.5877852523 0.0000000000 0.5877852523 -0.8090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 17 CSM = 0.02 MAX. DIFF. (Angstrom)=0.0390 TYPE S10 0.8090169944 -0.5877852523 0.0000000000 0.5877852523 0.8090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 18 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0274 TYPE Cs 0.3090169944 -0.9510565163 0.0000000000 -0.9510565163 -0.3090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 19 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0180 TYPE C2 -0.3090169944 0.9510565163 0.0000000000 0.9510565163 0.3090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 20 CSM = 0.02 MAX. DIFF. (Angstrom)=0.0390 TYPE S10 -0.3090169944 -0.9510565163 0.0000000000 0.9510565163 -0.3090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000