============ 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= 0.040 0.040 CELL 6.98700 8.99500 12.19600 90.000 90.000 90.000 766.49500 ATOM GROUP INPUT COORDINATES AND THEIR S.U. Fe1 1 0.23550 0.25000 0.50400 0.00000 0.00000 0.00000 C1 1 0.50180 0.25000 0.57560 0.00000 0.00000 0.00000 C2 1 0.39540 0.37860 0.60840 0.00000 0.00000 0.00000 C3 1 0.22380 0.32980 0.66240 0.00000 0.00000 0.00000 C4 1 -0.00170 0.17090 0.42370 0.00000 0.00000 0.00000 C5 1 0.16770 0.12190 0.37010 0.00000 0.00000 0.00000 H1 1 0.63800 0.25000 0.53390 0.00000 0.00000 0.00000 H2 1 0.43680 0.49280 0.59490 0.00000 0.00000 0.00000 H3 1 0.11430 0.40040 0.69680 0.00000 0.00000 0.00000 H4 1 0.20990 0.00770 0.35710 0.00000 0.00000 0.00000 H5 1 -0.11120 0.10030 0.45840 0.00000 0.00000 0.00000 C1B 1 0.27160 0.25000 0.33620 0.00000 0.00000 0.00000 C2B 1 0.16770 0.37810 0.37010 0.00000 0.00000 0.00000 C3B 1 -0.00170 0.32910 0.42370 0.00000 0.00000 0.00000 C4B 1 0.39540 0.12140 0.60840 0.00000 0.00000 0.00000 C5B 1 0.22380 0.17020 0.66240 0.00000 0.00000 0.00000 H1B 1 0.40620 0.25000 0.29250 0.00000 0.00000 0.00000 H2B 1 0.20990 0.49230 0.35710 0.00000 0.00000 0.00000 H3B 1 -0.11120 0.39970 0.45840 0.00000 0.00000 0.00000 H4B 1 0.43680 0.00720 0.59490 0.00000 0.00000 0.00000 H5B 1 0.11430 0.09960 0.69680 0.00000 0.00000 0.00000 SYMMETRIZATION OF GROUP NR. 1 PRINCIPAL INERTIA MOMENTS and DEGENERATION DEGREE 473.31 473.03 230.50 2 ORTHOGONALIZATION MATRIX 1.914758 8.546520 -1.814319 5.834426 -2.804820 -5.528382 -3.333368 0.000000 -10.718566 ATOM ORTHOGONAL COORDINATES VECTORS TO MAKE SYMMETRICAL THE GROUP Fe1 0.00163 0.00495 -0.00187 -0.00163 -0.00495 0.00187 C1 0.38162 1.16283 -1.65700 -0.00608 -0.00702 -0.00104 C2 1.21746 0.00002 -1.65390 -0.00218 -0.00002 -0.00414 C3 0.37385 -1.16283 -1.66069 0.00170 0.00702 0.00265 C4 -0.98289 -0.71318 1.64950 -0.00029 -0.00115 0.00854 C5 -0.98007 0.70893 1.65934 -0.00312 0.00540 -0.00130 H1 0.71807 2.18801 -1.66404 -0.00879 -0.00508 0.00556 H2 2.29724 -0.00412 -1.64720 -0.00197 0.00412 -0.01128 H3 0.70515 -2.18990 -1.66441 0.00413 0.00696 0.00593 H4 -1.85169 1.34732 1.65802 -0.00522 0.00181 0.00046 H5 -1.85890 -1.34587 1.64257 0.00199 -0.00326 0.01591 C1B 0.37519 1.14324 1.67637 0.00035 0.01257 -0.01833 C2B 1.20955 -0.00967 1.65934 0.00573 0.00967 -0.00130 C3B 0.36916 -1.15690 1.64950 0.00638 0.00110 0.00854 C4B -0.98070 0.72142 -1.65390 -0.00249 -0.00709 -0.00414 C5B -0.99018 -0.71518 -1.66069 0.00699 0.00085 0.00265 H1B 0.71220 2.17014 1.69610 -0.00293 0.01279 -0.03762 H2B 2.28995 -0.01190 1.65802 0.00532 0.01190 0.00046 H3B 0.69993 -2.18563 1.64257 0.00935 0.00270 0.01591 H4B -1.85295 1.35790 -1.64720 -0.00396 -0.00878 -0.01128 H5B -1.86564 -1.34621 -1.66441 0.00873 -0.00292 0.00593 SYMMETRIZED ORTHOGONAL COORDINATES ATOMIC R.M.S. Fe1 1 0.00000 0.00000 0.00000 0.00369 0.00369 0.00187 * C1 1 0.37554 1.15581 -1.65804 0.00507 0.00599 0.00731 * C2 1 1.21529 0.00000 -1.65804 0.00609 0.00495 0.00731 C3 1 0.37554 -1.15581 -1.65804 0.00507 0.00599 0.00731 C4 1 -0.98319 -0.71433 1.65804 0.00572 0.00537 0.00731 C5 1 -0.98319 0.71433 1.65804 0.00572 0.00537 0.00731 H1 1 0.70928 2.18293 -1.65848 0.00722 0.00573 0.01509 * H2 1 2.29527 0.00000 -1.65848 0.00552 0.00737 0.01509 H3 1 0.70928 -2.18293 -1.65848 0.00722 0.00573 0.01509 H4 1 -1.85691 1.34913 1.65848 0.00622 0.00679 0.01509 H5 1 -1.85691 -1.34913 1.65848 0.00622 0.00679 0.01509 C1B 1 0.37554 1.15581 1.65804 0.00507 0.00599 0.00731 C2B 1 1.21529 0.00000 1.65804 0.00609 0.00495 0.00731 C3B 1 0.37554 -1.15581 1.65804 0.00507 0.00599 0.00731 C4B 1 -0.98319 0.71433 -1.65804 0.00572 0.00537 0.00731 C5B 1 -0.98319 -0.71433 -1.65804 0.00572 0.00537 0.00731 H1B 1 0.70928 2.18293 1.65848 0.00722 0.00573 0.01509 H2B 1 2.29527 0.00000 1.65848 0.00552 0.00737 0.01509 H3B 1 0.70928 -2.18293 1.65848 0.00722 0.00573 0.01509 H4B 1 -1.85691 1.34913 -1.65848 0.00622 0.00679 0.01509 H5B 1 -1.85691 -1.34913 -1.65848 0.00622 0.00679 0.01509 * Atom defining the asymmetric unit for the found symmetry group. AVERAGE DIFFERENCE ON X,Y,Z,D 0.00425 0.00558 0.00785 0.01217 MAXIMUM DIFFERENCE ON X,Y,Z,D 0.00935 0.01279 0.03762 0.03984 DUE TO THE ATOMS H3B 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 1.4287 C1 -H1 1.0800 C1 -C4B 1.4287 H1 -C1 1.0800 C1 -Fe1 -C2 40.667 C1 -Fe1 -C3 68.421 C1 -Fe1 -C4 158.948 C1 -Fe1 -C5 122.855 C1 -Fe1 -C1B 107.520 C1 -Fe1 -C2B 122.855 C1 -Fe1 -C3B 158.948 C1 -Fe1 -C4B 40.667 C1 -Fe1 -C5B 68.421 C2 -Fe1 -C3 40.667 C2 -Fe1 -C4 158.948 C2 -Fe1 -C5 158.948 C2 -Fe1 -C1B 122.855 C2 -Fe1 -C2B 107.520 C2 -Fe1 -C3B 122.855 C2 -Fe1 -C4B 68.421 C2 -Fe1 -C5B 68.421 C3 -Fe1 -C4 122.855 C3 -Fe1 -C5 158.948 C3 -Fe1 -C1B 158.948 C3 -Fe1 -C2B 122.855 C3 -Fe1 -C3B 107.520 C3 -Fe1 -C4B 68.421 C3 -Fe1 -C5B 40.667 C4 -Fe1 -C5 40.667 C4 -Fe1 -C1B 68.421 C4 -Fe1 -C2B 68.421 C4 -Fe1 -C3B 40.667 C4 -Fe1 -C4B 122.855 C4 -Fe1 -C5B 107.520 C5 -Fe1 -C1B 40.667 C5 -Fe1 -C2B 68.421 C5 -Fe1 -C3B 68.421 C5 -Fe1 -C4B 107.520 C5 -Fe1 -C5B 122.855 C1B -Fe1 -C2B 40.667 C1B -Fe1 -C3B 68.421 C1B -Fe1 -C4B 122.855 C1B -Fe1 -C5B 158.948 C2B -Fe1 -C3B 40.667 C2B -Fe1 -C4B 158.948 C2B -Fe1 -C5B 158.948 C3B -Fe1 -C4B 158.948 C3B -Fe1 -C5B 122.855 C4B -Fe1 -C5B 40.667 Fe1 -C1 -C2 69.667 Fe1 -C1 -H1 126.263 Fe1 -C1 -C4B 69.667 C2 -C1 -H1 126.000 C2 -C1 -C4B 108.000 H1 -C1 -C4B 126.000 SYMMETRIZED FRACTIONAL COORDINATES Fe1 1 0.23472 0.25000 0.50407 0.00000 0.00000 0.00000 C1 1 0.50079 0.24960 0.57601 0.00000 0.00000 0.00000 C2 1 0.39560 0.37837 0.60873 0.00000 0.00000 0.00000 C3 1 0.22452 0.32974 0.66193 0.00000 0.00000 0.00000 C4 1 -0.00243 0.17091 0.42313 0.00000 0.00000 0.00000 C5 1 0.16831 0.12138 0.37003 0.00000 0.00000 0.00000 H1 1 0.63667 0.24925 0.53380 0.00000 0.00000 0.00000 H2 1 0.43798 0.49245 0.59558 0.00000 0.00000 0.00000 H3 1 0.11489 0.40059 0.69606 0.00000 0.00000 0.00000 H4 1 0.20988 0.00709 0.35706 0.00000 0.00000 0.00000 H5 1 -0.11260 0.10062 0.45735 0.00000 0.00000 0.00000 C1B 1 0.27437 0.24960 0.33705 0.00000 0.00000 0.00000 C2B 1 0.16917 0.37837 0.36976 0.00000 0.00000 0.00000 C3B 1 -0.00190 0.32974 0.42297 0.00000 0.00000 0.00000 C4B 1 0.39474 0.12138 0.60899 0.00000 0.00000 0.00000 C5B 1 0.22399 0.17091 0.66209 0.00000 0.00000 0.00000 H1B 1 0.41018 0.24925 0.29477 0.00000 0.00000 0.00000 H2B 1 0.21150 0.49245 0.35656 0.00000 0.00000 0.00000 H3B 1 -0.11160 0.40059 0.45704 0.00000 0.00000 0.00000 H4B 1 0.43637 0.00709 0.59609 0.00000 0.00000 0.00000 H5B 1 0.11389 0.10062 0.69637 0.00000 0.00000 0.00000 Schoenflies symbol = D5h CSM = 0.0205 Molecular RMS = 0.0143 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 = 0.02 MAX. DIFF. (Angstrom)=0.0372 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)=0.0190 TYPE C2 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)=0.0186 TYPE Cs 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 5 CSM = 0.02 MAX. DIFF. (Angstrom)=0.0372 TYPE C5 -0.8090169944 -0.5877852523 0.0000000000 0.5877852523 -0.8090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 6 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0259 TYPE C2 0.3090169944 0.9510565163 0.0000000000 0.9510565163 -0.3090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 7 CSM = 0.02 MAX. DIFF. (Angstrom)=0.0393 TYPE S5 0.3090169944 -0.9510565163 0.0000000000 0.9510565163 0.3090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 8 CSM = 0.02 MAX. DIFF. (Angstrom)=0.0372 TYPE C5 -0.8090169944 0.5877852523 0.0000000000 -0.5877852523 -0.8090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 9 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0198 TYPE C2 -0.8090169944 0.5877852523 0.0000000000 0.5877852523 0.8090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 10 CSM = 0.02 MAX. DIFF. (Angstrom)=0.0393 TYPE S5 -0.8090169944 -0.5877852523 0.0000000000 0.5877852523 -0.8090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 11 CSM = 0.02 MAX. DIFF. (Angstrom)=0.0372 TYPE C5 0.3090169944 0.9510565163 0.0000000000 -0.9510565163 0.3090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 12 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0266 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)=0.0393 TYPE S5 -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)=0.0193 TYPE C2 0.3090169944 -0.9510565163 0.0000000000 -0.9510565163 -0.3090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 15 CSM = 0.02 MAX. DIFF. (Angstrom)=0.0393 TYPE S5 0.3090169944 0.9510565163 0.0000000000 -0.9510565163 0.3090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 16 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0286 TYPE Cs 1.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 17 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0214 TYPE Cs 0.3090169944 0.9510565163 0.0000000000 0.9510565163 -0.3090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 18 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0068 TYPE Cs -0.8090169944 0.5877852523 0.0000000000 0.5877852523 0.8090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 19 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0197 TYPE Cs -0.8090169944 -0.5877852523 0.0000000000 -0.5877852523 0.8090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 20 CSM = 0.01 MAX. DIFF. (Angstrom)=0.0279 TYPE Cs 0.3090169944 -0.9510565163 0.0000000000 -0.9510565163 -0.3090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000