============ 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. C6 1 0.22746 -0.90789 -2.92464 0.00000 0.00000 0.00000 C3 1 -0.92468 -0.10587 -2.91107 0.00000 0.00000 0.00000 C3 1 1.33036 -0.05687 -2.75091 0.00000 0.00000 0.00000 C4 1 -0.53244 1.22959 -2.74681 0.00000 0.00000 0.00000 C4 1 0.86150 1.25988 -2.64780 0.00000 0.00000 0.00000 C11 1 0.20537 -2.12740 -2.24063 0.00000 0.00000 0.00000 C5 1 -2.06443 -0.56072 -2.23900 0.00000 0.00000 0.00000 C5 1 2.38233 -0.46408 -1.92317 0.00000 0.00000 0.00000 C7 1 -1.29012 2.06342 -1.91520 0.00000 0.00000 0.00000 C7 1 1.45734 2.12312 -1.72006 0.00000 0.00000 0.00000 C12 1 -0.93979 -2.55818 -1.56567 0.00000 0.00000 0.00000 C10 1 -2.06439 -1.77631 -1.56312 0.00000 0.00000 0.00000 C12 1 1.26124 -2.51035 -1.40934 0.00000 0.00000 0.00000 C9 1 -2.79467 0.27824 -1.40212 0.00000 0.00000 0.00000 C10 1 2.33934 -1.68061 -1.25034 0.00000 0.00000 0.00000 C8 1 -2.40949 1.58491 -1.24083 0.00000 0.00000 0.00000 C9 1 2.95005 0.40308 -0.99410 0.00000 0.00000 0.00000 C13 1 -0.68369 2.90200 -0.98656 0.00000 0.00000 0.00000 C8 1 2.48984 1.69138 -0.89285 0.00000 0.00000 0.00000 C13 1 0.69012 2.93185 -0.88898 0.00000 0.00000 0.00000 C18 1 -0.59085 -3.08867 -0.35874 0.00000 0.00000 0.00000 C15 1 -2.68345 -1.64391 -0.35389 0.00000 0.00000 0.00000 C18 1 0.76855 -3.05913 -0.26219 0.00000 0.00000 0.00000 C14 1 -3.13308 -0.37803 -0.25445 0.00000 0.00000 0.00000 C15 1 2.77505 -1.52529 0.03380 0.00000 0.00000 0.00000 C16 1 -2.41769 2.04433 0.04423 0.00000 0.00000 0.00000 C14 1 3.15098 -0.24147 0.19188 0.00000 0.00000 0.00000 C17 1 -1.35166 2.85535 0.20109 0.00000 0.00000 0.00000 C16 1 2.29655 2.14678 0.37907 0.00000 0.00000 0.00000 C17 1 1.18500 2.91047 0.38126 0.00000 0.00000 0.00000 C12 1 -1.10748 -2.80924 0.87206 0.00000 0.00000 0.00000 C10 1 -2.23216 -2.02749 0.87582 0.00000 0.00000 0.00000 C12 1 1.09355 -2.76141 1.02839 0.00000 0.00000 0.00000 C9 1 -2.96249 0.02698 1.03754 0.00000 0.00000 0.00000 C10 1 2.17157 -1.93179 1.18860 0.00000 0.00000 0.00000 C8 1 -2.57727 1.33371 1.19839 0.00000 0.00000 0.00000 C9 1 2.78223 0.15182 1.44556 0.00000 0.00000 0.00000 C13 1 -0.85149 2.65077 1.45282 0.00000 0.00000 0.00000 C8 1 2.32205 1.44017 1.54637 0.00000 0.00000 0.00000 C13 1 0.52232 2.68063 1.55040 0.00000 0.00000 0.00000 C11 1 -0.07045 -2.54036 1.76919 0.00000 0.00000 0.00000 C5 1 -2.34075 -0.97441 1.77788 0.00000 0.00000 0.00000 C5 1 2.10601 -0.87777 2.09371 0.00000 0.00000 0.00000 C7 1 -1.56640 1.64979 2.10112 0.00000 0.00000 0.00000 C7 1 1.18107 1.70949 2.29627 0.00000 0.00000 0.00000 C3 1 -1.30903 -0.68131 2.67635 0.00000 0.00000 0.00000 C6 1 -0.15828 -1.48540 2.68292 0.00000 0.00000 0.00000 C3 1 0.94601 -0.63230 2.83652 0.00000 0.00000 0.00000 C4 1 -0.91682 0.65410 2.84111 0.00000 0.00000 0.00000 C4 1 0.47712 0.68439 2.94012 0.00000 0.00000 0.00000 SYMMETRIZATION OF GROUP NR. 1 PRINCIPAL INERTIA MOMENTS and DEGENERATION DEGREE 4041.36 3828.96 3827.44 3 1 0.37206 -1.14510 2.82486 2 1.19022 -0.00432 2.81495 3 -0.96036 -0.70309 2.81495 4 0.36757 1.13038 2.81558 5 -0.96179 0.69844 2.81558 6 0.72536 -2.23241 2.01957 7 2.34404 0.00060 2.02358 8 -1.89673 -1.37730 2.02359 9 0.72411 2.22913 2.02404 10 -1.89607 1.37778 2.02404 11 1.87608 -2.20285 1.22743 12 2.67606 -1.09105 1.22826 13 -0.22299 -2.88488 1.22743 14 2.67260 1.09536 1.22921 15 -1.52367 -2.45563 1.22826 16 1.86632 2.20517 1.22935 17 -2.80601 -0.68475 1.22921 18 -0.21212 2.88183 1.22980 19 -2.80605 0.68703 1.22935 20 -1.52228 2.45612 1.22980 21 1.60333 -2.72892 -0.00087 22 3.09519 -0.66963 -0.00045 23 0.30690 -3.15016 -0.00087 24 3.09273 0.67740 -0.00009 25 -2.11046 -2.36104 -0.00044 26 1.59680 2.73435 0.00060 27 -2.90023 -1.26982 -0.00009 28 0.31380 3.14992 0.00081 29 -2.89906 1.27356 0.00059 30 -2.10535 2.36388 0.00081 31 1.87587 -2.20219 -1.22893 32 2.67585 -1.09039 -1.22931 33 -0.22320 -2.88422 -1.22893 34 2.67239 1.09601 -1.22909 35 -1.52389 -2.45497 -1.22931 36 1.86610 2.20583 -1.22850 37 -2.80622 -0.68409 -1.22909 38 -0.21233 2.88248 -1.22822 39 -2.80627 0.68768 -1.22850 40 -1.52250 2.45679 -1.22822 41 0.72500 -2.23133 -2.02089 42 2.34369 0.00169 -2.02399 43 -1.89708 -1.37622 -2.02398 44 0.72377 2.23022 -2.02297 45 -1.89643 1.37886 -2.02298 46 1.18973 -0.00282 -2.81516 47 0.37157 -1.14358 -2.82554 48 -0.96085 -0.70158 -2.81516 49 0.36708 1.13188 -2.81503 50 -0.96229 0.69994 -2.81504 ORTHOGONALIZATION MATRIX -0.939555 -0.327927 -0.098490 -0.335526 0.939127 0.073908 0.068259 0.102487 -0.992390 ATOM ORTHOGONAL COORDINATES VECTORS TO MAKE SYMMETRICAL THE GROUP C6 0.37206 -1.14510 2.82486 -0.00360 0.01111 -0.00767 C3 1.19022 -0.00432 2.81495 0.00213 0.00432 0.00224 C3 -0.96036 -0.70309 2.81495 -0.00427 0.00225 0.00223 C4 0.36757 1.13038 2.81558 0.00088 0.00361 0.00161 C4 -0.96179 0.69844 2.81558 -0.00284 0.00241 0.00161 C11 0.72536 -2.23241 2.01957 -0.00084 0.00257 0.00340 C5 2.34404 0.00060 2.02358 0.00055 -0.00060 -0.00062 C5 -1.89673 -1.37730 2.02359 -0.00008 -0.00082 -0.00062 C7 0.72411 2.22913 2.02404 0.00041 0.00071 -0.00107 C7 -1.89607 1.37778 2.02404 -0.00075 0.00034 -0.00108 C12 1.87608 -2.20285 1.22743 -0.00806 -0.00236 0.00138 C10 2.67606 -1.09105 1.22826 -0.00153 -0.00410 0.00055 C12 -0.22299 -2.88488 1.22743 0.00791 0.00283 0.00138 C9 2.67260 1.09536 1.22921 0.00193 -0.00021 -0.00039 C10 -1.52367 -2.45563 1.22826 0.00365 -0.00242 0.00055 C8 1.86632 2.20517 1.22935 0.00171 0.00004 -0.00054 C9 -2.80601 -0.68475 1.22921 -0.00145 -0.00130 -0.00040 C13 -0.21212 2.88183 1.22980 -0.00296 0.00022 -0.00099 C8 -2.80605 0.68703 1.22935 -0.00140 -0.00098 -0.00054 C13 -1.52228 2.45612 1.22980 0.00226 0.00192 -0.00099 C18 1.60333 -2.72892 -0.00087 -0.00512 -0.00405 0.00087 C15 3.09519 -0.66963 -0.00045 -0.00210 -0.00582 0.00045 C18 0.30690 -3.15016 -0.00087 0.00653 -0.00026 0.00087 C14 3.09273 0.67740 -0.00009 0.00036 -0.00196 0.00009 C15 -2.11046 -2.36104 -0.00044 0.00512 -0.00347 0.00044 C16 1.59680 2.73435 0.00060 0.00140 -0.00138 -0.00060 C14 -2.90023 -1.26982 -0.00009 0.00086 -0.00180 0.00009 C17 0.31380 3.14992 0.00081 -0.00038 0.00051 -0.00081 C16 -2.89906 1.27356 0.00059 -0.00032 -0.00194 -0.00059 C17 -2.10535 2.36388 0.00081 0.00001 0.00063 -0.00081 C12 1.87587 -2.20219 -1.22893 -0.00785 -0.00301 0.00012 C10 2.67585 -1.09039 -1.22931 -0.00132 -0.00476 0.00050 C12 -0.22320 -2.88422 -1.22893 0.00812 0.00217 0.00012 C9 2.67239 1.09601 -1.22909 0.00214 -0.00086 0.00028 C10 -1.52389 -2.45497 -1.22931 0.00386 -0.00308 0.00050 C8 1.86610 2.20583 -1.22850 0.00193 -0.00063 -0.00031 C9 -2.80622 -0.68409 -1.22909 -0.00124 -0.00196 0.00028 C13 -0.21233 2.88248 -1.22822 -0.00275 -0.00043 -0.00060 C8 -2.80627 0.68768 -1.22850 -0.00119 -0.00163 -0.00031 C13 -1.52250 2.45679 -1.22822 0.00248 0.00126 -0.00059 C11 0.72500 -2.23133 -2.02089 -0.00048 0.00148 -0.00207 C5 2.34369 0.00169 -2.02399 0.00090 -0.00169 0.00103 C5 -1.89708 -1.37622 -2.02398 0.00026 -0.00190 0.00102 C7 0.72377 2.23022 -2.02297 0.00075 -0.00038 0.00001 C7 -1.89643 1.37886 -2.02298 -0.00039 -0.00074 0.00001 C3 1.18973 -0.00282 -2.81516 0.00262 0.00282 -0.00203 C6 0.37157 -1.14358 -2.82554 -0.00312 0.00959 0.00835 C3 -0.96085 -0.70158 -2.81516 -0.00378 0.00073 -0.00203 C4 0.36708 1.13188 -2.81503 0.00137 0.00211 -0.00216 C4 -0.96229 0.69994 -2.81504 -0.00234 0.00090 -0.00215 SYMMETRIZED ORTHOGONAL COORDINATES ATOMIC R.M.S. C6 1 0.36846 -1.13399 2.81719 0.00279 0.00526 0.00402 * C3 1 1.19235 0.00000 2.81719 0.00548 0.00233 0.00402 C3 1 -0.96463 -0.70084 2.81719 0.00464 0.00373 0.00402 C4 1 0.36846 1.13399 2.81719 0.00279 0.00526 0.00402 C4 1 -0.96463 0.70084 2.81719 0.00464 0.00373 0.00402 C11 1 0.72452 -2.22984 2.02296 0.00092 0.00113 0.00145 * C5 1 2.34459 0.00000 2.02296 0.00115 0.00089 0.00145 C5 1 -1.89682 -1.37812 2.02296 0.00107 0.00099 0.00145 C7 1 0.72452 2.22984 2.02296 0.00092 0.00113 0.00145 C7 1 -1.89682 1.37812 2.02296 0.00107 0.00099 0.00145 C12 1 1.86803 -2.20521 1.22881 0.00415 0.00212 0.00067 * C10 1 2.67453 -1.09515 1.22881 0.00123 0.00450 0.00067 C12 1 -0.21508 -2.88205 1.22881 0.00443 0.00144 0.00067 C9 1 2.67453 1.09515 1.22881 0.00123 0.00450 0.00067 C10 1 -1.52002 -2.45805 1.22881 0.00315 0.00343 0.00067 C8 1 1.86803 2.20521 1.22881 0.00415 0.00212 0.00067 C9 1 -2.80745 -0.68605 1.22881 0.00245 0.00397 0.00067 C13 1 -0.21508 2.88205 1.22881 0.00443 0.00144 0.00067 C8 1 -2.80745 0.68605 1.22881 0.00245 0.00397 0.00067 C13 1 -1.52002 2.45805 1.22881 0.00315 0.00343 0.00067 C18 1 1.59820 -2.73297 0.00000 0.00333 0.00259 0.00063 * C15 1 3.09308 -0.67545 0.00000 0.00146 0.00396 0.00063 C18 1 0.31343 -3.15042 0.00000 0.00421 0.00032 0.00063 C14 1 3.09308 0.67545 0.00000 0.00146 0.00396 0.00063 C15 1 -2.10534 -2.36452 0.00000 0.00349 0.00238 0.00063 C16 1 1.59820 2.73297 0.00000 0.00333 0.00259 0.00063 C14 1 -2.89937 -1.27162 0.00000 0.00121 0.00405 0.00063 C17 1 0.31343 3.15042 0.00000 0.00421 0.00032 0.00063 C16 1 -2.89937 1.27162 0.00000 0.00121 0.00405 0.00063 C17 1 -2.10534 2.36452 0.00000 0.00349 0.00238 0.00063 C12 1 1.86803 -2.20521 -1.22881 0.00415 0.00212 0.00067 C10 1 2.67453 -1.09515 -1.22881 0.00123 0.00450 0.00067 C12 1 -0.21508 -2.88205 -1.22881 0.00443 0.00144 0.00067 C9 1 2.67453 1.09515 -1.22881 0.00123 0.00450 0.00067 C10 1 -1.52002 -2.45805 -1.22881 0.00315 0.00343 0.00067 C8 1 1.86803 2.20521 -1.22881 0.00415 0.00212 0.00067 C9 1 -2.80745 -0.68605 -1.22881 0.00245 0.00397 0.00067 C13 1 -0.21508 2.88205 -1.22881 0.00443 0.00144 0.00067 C8 1 -2.80745 0.68605 -1.22881 0.00245 0.00397 0.00067 C13 1 -1.52002 2.45805 -1.22881 0.00315 0.00343 0.00067 C11 1 0.72452 -2.22984 -2.02296 0.00092 0.00113 0.00145 C5 1 2.34459 0.00000 -2.02296 0.00115 0.00089 0.00145 C5 1 -1.89682 -1.37812 -2.02296 0.00107 0.00099 0.00145 C7 1 0.72452 2.22984 -2.02296 0.00092 0.00113 0.00145 C7 1 -1.89682 1.37812 -2.02296 0.00107 0.00099 0.00145 C3 1 1.19235 0.00000 -2.81719 0.00548 0.00233 0.00402 C6 1 0.36846 -1.13399 -2.81719 0.00279 0.00526 0.00402 C3 1 -0.96463 -0.70084 -2.81719 0.00464 0.00373 0.00402 C4 1 0.36846 1.13399 -2.81719 0.00279 0.00526 0.00402 C4 1 -0.96463 0.70084 -2.81719 0.00464 0.00373 0.00402 * Atom defining the asymmetric unit for the found symmetry group. AVERAGE DIFFERENCE ON X,Y,Z,D 0.00241 0.00218 0.00120 0.00391 MAXIMUM DIFFERENCE ON X,Y,Z,D 0.00812 0.01111 0.00835 0.01397 DUE TO THE ATOMS C12 C6 C6 C6 Bond lengths and bond angles after symmetrization C6 -C3 1.4017 C6 -C3 1.4017 C6 -C11 1.3995 C11 -C6 1.3995 C11 -C12 1.3924 C11 -C12 1.3924 C12 -C11 1.3924 C12 -C10 1.3721 C12 -C18 1.3643 C18 -C12 1.3643 C18 -C18 1.3509 C18 -C12 1.3643 C3 -C6 -C3 108.000 C3 -C6 -C11 118.944 C3 -C6 -C11 118.944 C6 -C11 -C12 121.250 C6 -C11 -C12 121.250 C12 -C11 -C12 103.719 C11 -C12 -C10 119.803 C11 -C12 -C18 110.147 C10 -C12 -C18 115.417 C12 -C18 -C18 107.917 C12 -C18 -C12 128.497 C18 -C18 -C12 107.917 Schoenflies symbol = D5h CSM = 0.0024 Molecular RMS = 0.0049 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 = 0.00 MAX. DIFF. (Angstrom)=0.0140 TYPE C5 0.3090169944 -0.9510565163 0.0000000000 0.9510565163 0.3090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 3 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0140 TYPE C5 -0.8090169944 -0.5877852523 0.0000000000 0.5877852523 -0.8090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 4 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0140 TYPE C5 -0.8090169944 0.5877852523 0.0000000000 -0.5877852523 -0.8090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 5 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0140 TYPE C5 0.3090169944 0.9510565163 0.0000000000 -0.9510565163 0.3090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 6 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0086 TYPE C2 1.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 7 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0009 TYPE Cs 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 8 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0090 TYPE Cs 1.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 9 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0086 TYPE C2 0.3090169944 0.9510565163 0.0000000000 0.9510565163 -0.3090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 10 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0140 TYPE S5 0.3090169944 -0.9510565163 0.0000000000 0.9510565163 0.3090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 11 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0090 TYPE Cs 0.3090169944 0.9510565163 0.0000000000 0.9510565163 -0.3090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 12 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0088 TYPE C2 -0.8090169944 0.5877852523 0.0000000000 0.5877852523 0.8090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 13 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0140 TYPE S5 -0.8090169944 -0.5877852523 0.0000000000 0.5877852523 -0.8090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 14 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0088 TYPE Cs -0.8090169944 0.5877852523 0.0000000000 0.5877852523 0.8090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 15 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0009 TYPE C2 -0.8090169944 -0.5877852523 0.0000000000 -0.5877852523 0.8090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 16 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0140 TYPE S5 -0.8090169944 0.5877852523 0.0000000000 -0.5877852523 -0.8090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 17 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE Cs -0.8090169944 -0.5877852523 0.0000000000 -0.5877852523 0.8090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 18 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0088 TYPE C2 0.3090169944 -0.9510565163 0.0000000000 -0.9510565163 -0.3090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 19 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0140 TYPE S5 0.3090169944 0.9510565163 0.0000000000 -0.9510565163 0.3090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 20 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0088 TYPE Cs 0.3090169944 -0.9510565163 0.0000000000 -0.9510565163 -0.3090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000