============ 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 1.000 CELL 1.00000 1.00000 1.00000 90.000 90.000 90.000 1.00000 ATOM GROUP INPUT COORDINATES AND THEIR S.U. RE 1 1 0.00000 1.68193 0.00000 0.00000 0.00000 0.00000 RE 2 1 1.45659 -0.84097 0.00000 0.00000 0.00000 0.00000 P 3 1 -2.38134 1.37487 0.00000 0.00000 0.00000 0.00000 P 4 1 2.38134 1.37487 0.00000 0.00000 0.00000 0.00000 C 5 1 0.00000 1.73078 1.93875 0.00000 0.00000 0.00000 O 6 1 0.00000 1.83962 3.13018 0.00000 0.00000 0.00000 C 7 1 0.00000 1.73078 -1.93875 0.00000 0.00000 0.00000 O 8 1 0.00000 1.83962 -3.13018 0.00000 0.00000 0.00000 C 9 1 3.11786 -1.80010 0.00000 0.00000 0.00000 0.00000 O 10 1 4.11410 -2.37528 0.00000 0.00000 0.00000 0.00000 C 11 1 1.49890 -0.86539 1.93875 0.00000 0.00000 0.00000 O 12 1 1.59316 -0.91981 3.13018 0.00000 0.00000 0.00000 C 13 1 0.00000 3.60019 0.00000 0.00000 0.00000 0.00000 O 14 1 0.00000 4.75055 0.00000 0.00000 0.00000 0.00000 RE 48 1 -1.45659 -0.84097 0.00000 0.00000 0.00000 0.00000 P 49 1 0.00000 -2.74973 0.00000 0.00000 0.00000 0.00000 C 50 1 1.49890 -0.86539 -1.93875 0.00000 0.00000 0.00000 C 52 1 -1.49890 -0.86539 -1.93875 0.00000 0.00000 0.00000 C 53 1 -1.49890 -0.86539 1.93875 0.00000 0.00000 0.00000 C 54 1 -3.11786 -1.80010 0.00000 0.00000 0.00000 0.00000 O 57 1 1.59316 -0.91981 -3.13018 0.00000 0.00000 0.00000 O 60 1 -1.59316 -0.91981 -3.13018 0.00000 0.00000 0.00000 O 61 1 -1.59316 -0.91981 3.13018 0.00000 0.00000 0.00000 O 62 1 -4.11410 -2.37528 0.00000 0.00000 0.00000 0.00000 H 15 -1 -3.08135 1.77902 -1.14309 0.00000 0.00000 0.00000 H 16 -1 -3.08135 1.77902 1.14309 0.00000 0.00000 0.00000 RE 1 2 0.00000 1.68193 0.00000 0.00000 0.00000 0.00000 RE 2 2 1.45659 -0.84097 0.00000 0.00000 0.00000 0.00000 P 3 2 -2.38134 1.37487 0.00000 0.00000 0.00000 0.00000 P 4 2 2.38134 1.37487 0.00000 0.00000 0.00000 0.00000 C 5 2 0.00000 1.73078 1.93875 0.00000 0.00000 0.00000 O 6 2 0.00000 1.83962 3.13018 0.00000 0.00000 0.00000 C 7 2 0.00000 1.73078 -1.93875 0.00000 0.00000 0.00000 O 8 2 0.00000 1.83962 -3.13018 0.00000 0.00000 0.00000 C 9 2 3.11786 -1.80010 0.00000 0.00000 0.00000 0.00000 O 10 2 4.11410 -2.37528 0.00000 0.00000 0.00000 0.00000 C 11 2 1.49890 -0.86539 1.93875 0.00000 0.00000 0.00000 O 12 2 1.59316 -0.91981 3.13018 0.00000 0.00000 0.00000 C 13 2 0.00000 3.60019 0.00000 0.00000 0.00000 0.00000 O 14 2 0.00000 4.75055 0.00000 0.00000 0.00000 0.00000 RE 48 2 -1.45659 -0.84097 0.00000 0.00000 0.00000 0.00000 P 49 2 0.00000 -2.74973 0.00000 0.00000 0.00000 0.00000 C 50 2 1.49890 -0.86539 -1.93875 0.00000 0.00000 0.00000 C 52 2 -1.49890 -0.86539 -1.93875 0.00000 0.00000 0.00000 C 53 2 -1.49890 -0.86539 1.93875 0.00000 0.00000 0.00000 C 54 2 -3.11786 -1.80010 0.00000 0.00000 0.00000 0.00000 O 57 2 1.59316 -0.91981 -3.13018 0.00000 0.00000 0.00000 O 60 2 -1.59316 -0.91981 -3.13018 0.00000 0.00000 0.00000 O 61 2 -1.59316 -0.91981 3.13018 0.00000 0.00000 0.00000 O 62 2 -4.11410 -2.37528 0.00000 0.00000 0.00000 0.00000 H 15 2 -3.08135 1.77902 -1.14309 0.00000 0.00000 0.00000 H 16 2 -3.08135 1.77902 1.14309 0.00000 0.00000 0.00000 SYMMETRIZATION OF GROUP NR. 1 PRINCIPAL INERTIA MOMENTS and DEGENERATION DEGREE 4373.86 3398.38 3398.38 2 ORTHOGONALIZATION MATRIX 0.866026 0.500000 0.000000 -0.500000 0.866026 0.000000 0.000000 0.000000 1.000000 ATOM ORTHOGONAL COORDINATES VECTORS TO MAKE SYMMETRICAL THE GROUP RE 1 0.84097 1.45660 0.00000 0.00000 0.00000 0.00000 RE 2 0.84096 -1.45659 0.00000 0.00000 0.00000 0.00000 P 3 -1.37487 2.38134 0.00000 0.00000 0.00000 0.00000 P 4 2.74974 0.00001 0.00000 0.00000 -0.00001 0.00000 C 5 0.86539 1.49890 1.93875 0.00000 0.00000 0.00000 O 6 0.91981 1.59316 3.13018 0.00000 0.00000 0.00000 C 7 0.86539 1.49890 -1.93875 0.00000 0.00000 0.00000 O 8 0.91981 1.59316 -3.13018 0.00000 0.00000 0.00000 C 9 1.80010 -3.11786 0.00000 0.00000 0.00000 0.00000 O 10 2.37528 -4.11410 0.00000 0.00000 0.00000 0.00000 C 11 0.86539 -1.49890 1.93875 0.00000 0.00000 0.00000 O 12 0.91981 -1.59316 3.13018 0.00000 0.00000 0.00000 C 13 1.80009 3.11786 0.00000 0.00000 0.00000 0.00000 O 14 2.37527 4.11410 0.00000 0.00000 0.00000 0.00000 RE 48 -1.68193 -0.00001 0.00000 0.00000 0.00001 0.00000 P 49 -1.37486 -2.38133 0.00000 0.00000 0.00000 0.00000 C 50 0.86539 -1.49890 -1.93875 0.00000 0.00000 0.00000 C 52 -1.73078 0.00000 -1.93875 0.00000 0.00000 0.00000 C 53 -1.73078 0.00000 1.93875 0.00000 0.00000 0.00000 C 54 -3.60019 0.00000 0.00000 0.00000 0.00000 0.00000 O 57 0.91981 -1.59316 -3.13018 0.00000 0.00000 0.00000 O 60 -1.83962 0.00000 -3.13018 0.00000 0.00000 0.00000 O 61 -1.83962 0.00000 3.13018 0.00000 0.00000 0.00000 O 62 -4.75055 0.00000 0.00000 0.00000 0.00000 0.00000 H 15 -1.77902 3.08135 -1.14309 0.00000 0.00000 0.00000 H 16 -1.77902 3.08135 1.14309 0.00000 0.00000 0.00000 SYMMETRIZED ORTHOGONAL COORDINATES ATOMIC R.M.S. RE 1 1 0.84096 1.45659 0.00000 0.00000 0.00000 0.00000 * RE 2 1 0.84096 -1.45659 0.00000 0.00000 0.00000 0.00000 P 3 1 -1.37487 2.38134 0.00000 0.00000 0.00000 0.00000 * P 4 1 2.74973 0.00000 0.00000 0.00000 0.00000 0.00000 C 5 1 0.86539 1.49890 1.93875 0.00000 0.00000 0.00000 * O 6 1 0.91981 1.59316 3.13018 0.00000 0.00000 0.00000 * C 7 1 0.86539 1.49890 -1.93875 0.00000 0.00000 0.00000 O 8 1 0.91981 1.59316 -3.13018 0.00000 0.00000 0.00000 C 9 1 1.80010 -3.11786 0.00000 0.00000 0.00000 0.00000 * O 10 1 2.37528 -4.11410 0.00000 0.00000 0.00000 0.00000 * C 11 1 0.86539 -1.49890 1.93875 0.00000 0.00000 0.00000 O 12 1 0.91981 -1.59316 3.13018 0.00000 0.00000 0.00000 C 13 1 1.80010 3.11786 0.00000 0.00000 0.00000 0.00000 O 14 1 2.37528 4.11410 0.00000 0.00000 0.00000 0.00000 RE 48 1 -1.68193 0.00000 0.00000 0.00000 0.00000 0.00000 P 49 1 -1.37487 -2.38134 0.00000 0.00000 0.00000 0.00000 C 50 1 0.86539 -1.49890 -1.93875 0.00000 0.00000 0.00000 C 52 1 -1.73078 0.00000 -1.93875 0.00000 0.00000 0.00000 C 53 1 -1.73078 0.00000 1.93875 0.00000 0.00000 0.00000 C 54 1 -3.60019 0.00000 0.00000 0.00000 0.00000 0.00000 O 57 1 0.91981 -1.59316 -3.13018 0.00000 0.00000 0.00000 O 60 1 -1.83962 0.00000 -3.13018 0.00000 0.00000 0.00000 O 61 1 -1.83962 0.00000 3.13018 0.00000 0.00000 0.00000 O 62 1 -4.75055 0.00000 0.00000 0.00000 0.00000 0.00000 H 15 -1 -1.77902 3.08135 -1.14309 $ H 16 -1 -1.77902 3.08135 1.14309 $ * Atom defining the asymmetric unit for the found symmetry group. $ It was IMPOSSIBLE to symmetrize this atom according to the found symmetry group and within the given tolerance. AVERAGE DIFFERENCE ON X,Y,Z,D 0.00000 0.00000 0.00000 0.00000 MAXIMUM DIFFERENCE ON X,Y,Z,D 0.00000 0.00001 0.00000 0.00001 DUE TO THE ATOMS P 49 RE 48 O 12 P 4 Bond lengths and bond angles after symmetrization RE 1 -RE 2 2.9132 RE 1 - P 3 2.4011 RE 1 - P 4 2.4011 RE 1 - C 5 1.9394 RE 1 - C 7 1.9394 RE 1 - C 13 1.9183 RE 1 -RE 48 2.9132 P 3 -RE 1 2.4011 P 3 -RE 48 2.4011 C 5 -RE 1 1.9394 C 5 - O 6 1.1964 O 6 - C 5 1.1964 C 9 -RE 2 1.9183 C 9 - O 10 1.1504 O 10 - C 9 1.1504 RE 2 -RE 1 - P 3 112.653 RE 2 -RE 1 - P 4 52.653 RE 2 -RE 1 - C 5 91.250 RE 2 -RE 1 - C 7 91.250 RE 2 -RE 1 - C 13 150.000 RE 2 -RE 1 -RE 48 60.000 P 3 -RE 1 - P 4 165.305 P 3 -RE 1 - C 5 90.185 P 3 -RE 1 - C 7 90.185 P 3 -RE 1 - C 13 97.347 P 3 -RE 1 -RE 48 52.653 P 4 -RE 1 - C 5 90.185 P 4 -RE 1 - C 7 90.185 P 4 -RE 1 - C 13 97.347 P 4 -RE 1 -RE 48 112.653 C 5 -RE 1 - C 7 177.113 C 5 -RE 1 - C 13 88.557 C 5 -RE 1 -RE 48 91.250 C 7 -RE 1 - C 13 88.557 C 7 -RE 1 -RE 48 91.250 C 13 -RE 1 -RE 48 150.000 RE 1 - P 3 -RE 48 74.695 RE 1 - C 5 - O 6 176.224 RE 2 - C 9 - O 10 180.000 Schoenflies symbol = D3h CSM = 0.0000 Molecular RMS = 0.0000 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)=0.0000 TYPE S3 -0.5000000000 0.8660254038 0.0000000000 -0.8660254038 -0.5000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 3 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE Cs 1.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 4 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C3 -0.5000000000 -0.8660254038 0.0000000000 0.8660254038 -0.5000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 5 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE Cs 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 6 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 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)=0.0000 TYPE C2 -0.5000000000 -0.8660254038 0.0000000000 -0.8660254038 0.5000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 8 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C3 -0.5000000000 0.8660254038 0.0000000000 -0.8660254038 -0.5000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 9 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE Cs -0.5000000000 -0.8660254038 0.0000000000 -0.8660254038 0.5000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 10 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE Cs -0.5000000000 0.8660254038 0.0000000000 0.8660254038 0.5000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 11 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE S3 -0.5000000000 -0.8660254038 0.0000000000 0.8660254038 -0.5000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 12 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C2 -0.5000000000 0.8660254038 0.0000000000 0.8660254038 0.5000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 SYMMETRY OPERATIONS IN HEXAGONAL COORDINATES Symmetry element its CSM and Max.Diff. Symmetry element its CSM and Max.Diff. 1) [E ] x,y,z 0.0000 0.0000 2) [S3 ] -x+y,-x,-z 0.0000 0.0000 3) [Cs ] x-y,-y,z 0.0000 0.0000 4) [C3 ] -y,x-y,z 0.0000 0.0000 5) [Cs ] x,y,-z 0.0000 0.0000 6) [C2 ] x-y,-y,-z 0.0000 0.0000 7) [C2 ] -x,-x+y,-z 0.0000 0.0000 8) [C3 ] -x+y,-x,z 0.0000 0.0000 9) [Cs ] -x,-x+y,z 0.0000 0.0000 10) [Cs ] y,x,z 0.0000 0.0000 11) [S3 ] -y,x-y,-z 0.0000 0.0000 12) [C2 ] y,x,-z 0.0000 0.0000 OBLIQUE COORDINATES (HEXAGONAL SYSTEM) RE 1 1.68193 1.68193 0.00000 RE 2 0.00000 -1.68193 0.00000 P 3 0.00000 2.74973 0.00000 P 4 2.74973 0.00000 0.00000 C 5 1.73078 1.73078 1.93875 O 6 1.83962 1.83962 3.13018 C 7 1.73078 1.73078 -1.93875 O 8 1.83962 1.83962 -3.13018 C 9 0.00000 -3.60019 0.00000 O 10 0.00000 -4.75055 0.00000 C 11 0.00000 -1.73078 1.93875 O 12 0.00000 -1.83962 3.13018 C 13 3.60019 3.60019 0.00000 O 14 4.75055 4.75055 0.00000 RE 48 -1.68193 0.00000 0.00000 P 49 -2.74973 -2.74973 0.00000 C 50 0.00000 -1.73078 -1.93875 C 52 -1.73078 0.00000 -1.93875 C 53 -1.73078 0.00000 1.93875 C 54 -3.60019 0.00000 0.00000 O 57 0.00000 -1.83962 -3.13018 O 60 -1.83962 0.00000 -3.13018 O 61 -1.83962 0.00000 3.13018 O 62 -4.75055 0.00000 0.00000 H 15 0.00000 3.55804 -1.14309 H 16 0.00000 3.55804 1.14309 SYMMETRIZATION OF GROUP NR. 2 PRINCIPAL INERTIA MOMENTS and DEGENERATION DEGREE 4399.32 3426.48 3401.02 2 ORTHOGONALIZATION MATRIX 0.000000 0.000000 -1.000000 -0.500097 -0.865970 0.000000 -0.865970 0.500097 0.000000 ATOM ORTHOGONAL COORDINATES VECTORS TO MAKE SYMMETRICAL THE GROUP RE 1 0.00000 -1.45650 0.83321 0.00000 -0.00009 -0.00017 RE 2 0.00000 -0.00018 -1.68985 0.00000 0.00018 0.00000 P 3 0.00000 0.00030 2.74182 0.00000 -0.00030 0.00000 P 4 0.00000 -2.38150 -1.38252 0.00000 0.00016 -0.00027 C 5 -1.93875 -1.49881 0.85764 0.00000 -0.00009 -0.00017 O 6 -3.13018 -1.59306 0.91207 0.00000 -0.00010 -0.00018 C 7 1.93875 -1.49881 0.85764 0.00000 -0.00009 -0.00017 O 8 3.13018 -1.59306 0.91207 0.00000 -0.00010 -0.00018 C 9 0.00000 -0.00040 -3.60811 0.00000 0.00040 0.00000 O 10 0.00000 -0.00053 -4.75847 0.00000 0.00053 0.00000 C 11 -1.93875 -0.00020 -1.73870 0.00000 0.00020 0.00000 O 12 -3.13018 -0.00021 -1.84754 0.00000 0.00021 0.00000 C 13 0.00000 -3.11766 1.79252 0.00000 -0.00020 -0.00035 O 14 0.00000 -4.11383 2.36782 0.00000 -0.00027 -0.00046 RE 48 0.00000 1.45669 0.83288 0.00000 -0.00009 0.00017 P 49 0.00000 2.38118 -1.38305 0.00000 0.00016 0.00027 C 50 1.93875 -0.00020 -1.73870 0.00000 0.00020 0.00000 C 52 1.93875 1.49899 0.85730 0.00000 -0.00009 0.00017 C 53 -1.93875 1.49899 0.85730 0.00000 -0.00009 0.00017 C 54 0.00000 3.11806 1.79183 0.00000 -0.00020 0.00035 O 57 3.13018 -0.00021 -1.84754 0.00000 0.00021 0.00000 O 60 3.13018 1.59326 0.91172 0.00000 -0.00010 0.00018 O 61 -3.13018 1.59326 0.91172 0.00000 -0.00010 0.00018 O 62 0.00000 4.11437 2.36690 0.00000 -0.00027 0.00046 H 15 1.14309 0.00039 3.55012 0.00000 -0.00039 0.00000 H 16 -1.14309 0.00039 3.55012 0.00000 -0.00039 0.00000 SYMMETRIZED ORTHOGONAL COORDINATES ATOMIC R.M.S. RE 1 2 0.00000 -1.45660 0.83304 0.00000 0.00009 0.00017 * RE 2 2 0.00000 0.00000 -1.68985 0.00000 0.00018 0.00000 * P 3 2 0.00000 0.00000 2.74182 0.00000 0.00030 0.00000 * P 4 2 0.00000 -2.38134 -1.38278 0.00000 0.00016 0.00027 * C 5 2 -1.93875 -1.49890 0.85747 0.00000 0.00009 0.00017 * O 6 2 -3.13018 -1.59316 0.91189 0.00000 0.00010 0.00018 * C 7 2 1.93875 -1.49890 0.85747 0.00000 0.00009 0.00017 O 8 2 3.13018 -1.59316 0.91189 0.00000 0.00010 0.00018 C 9 2 0.00000 0.00000 -3.60811 0.00000 0.00040 0.00000 * O 10 2 0.00000 0.00000 -4.75847 0.00000 0.00053 0.00000 * C 11 2 -1.93875 0.00000 -1.73870 0.00000 0.00020 0.00000 * O 12 2 -3.13018 0.00000 -1.84754 0.00000 0.00021 0.00000 * C 13 2 0.00000 -3.11786 1.79218 0.00000 0.00020 0.00035 * O 14 2 0.00000 -4.11410 2.36736 0.00000 0.00027 0.00046 * RE 48 2 0.00000 1.45660 0.83304 0.00000 0.00009 0.00017 P 49 2 0.00000 2.38134 -1.38278 0.00000 0.00016 0.00027 C 50 2 1.93875 0.00000 -1.73870 0.00000 0.00020 0.00000 C 52 2 1.93875 1.49890 0.85747 0.00000 0.00009 0.00017 C 53 2 -1.93875 1.49890 0.85747 0.00000 0.00009 0.00017 C 54 2 0.00000 3.11786 1.79218 0.00000 0.00020 0.00035 O 57 2 3.13018 0.00000 -1.84754 0.00000 0.00021 0.00000 O 60 2 3.13018 1.59316 0.91189 0.00000 0.00010 0.00018 O 61 2 -3.13018 1.59316 0.91189 0.00000 0.00010 0.00018 O 62 2 0.00000 4.11410 2.36736 0.00000 0.00027 0.00046 H 15 2 1.14309 0.00000 3.55012 0.00000 0.00039 0.00000 * H 16 2 -1.14309 0.00000 3.55012 0.00000 0.00039 0.00000 * Atom defining the asymmetric unit for the found symmetry group. AVERAGE DIFFERENCE ON X,Y,Z,D 0.00000 0.00020 0.00015 0.00029 MAXIMUM DIFFERENCE ON X,Y,Z,D 0.00000 0.00053 0.00046 0.00053 DUE TO THE ATOMS H 16 O 10 O 62 O 14 Bond lengths and bond angles after symmetrization RE 1 -RE 2 2.9132 RE 1 - P 3 2.4011 RE 1 - P 4 2.4011 RE 1 - C 5 1.9394 RE 1 - C 7 1.9394 RE 1 - C 13 1.9183 RE 1 -RE 48 2.9132 RE 2 -RE 1 2.9132 RE 2 - P 4 2.4011 RE 2 - C 9 1.9183 RE 2 - C 11 1.9394 RE 2 -RE 48 2.9132 RE 2 - P 49 2.4011 RE 2 - C 50 1.9394 P 3 -RE 1 2.4011 P 3 -RE 48 2.4011 P 3 - H 15 1.4000 P 3 - H 16 1.4000 P 4 -RE 1 2.4011 P 4 -RE 2 2.4011 C 5 -RE 1 1.9394 C 5 - O 6 1.1964 O 6 - C 5 1.1964 C 9 -RE 2 1.9183 C 9 - O 10 1.1504 O 10 - C 9 1.1504 C 11 -RE 2 1.9394 C 11 - O 12 1.1964 O 12 - C 11 1.1964 C 13 -RE 1 1.9183 C 13 - O 14 1.1504 O 14 - C 13 1.1504 H 15 - P 3 1.4000 RE 2 -RE 1 - P 3 112.653 RE 2 -RE 1 - P 4 52.653 RE 2 -RE 1 - C 5 91.250 RE 2 -RE 1 - C 7 91.250 RE 2 -RE 1 - C 13 150.000 RE 2 -RE 1 -RE 48 60.000 P 3 -RE 1 - P 4 165.305 P 3 -RE 1 - C 5 90.184 P 3 -RE 1 - C 7 90.184 P 3 -RE 1 - C 13 97.347 P 3 -RE 1 -RE 48 52.653 P 4 -RE 1 - C 5 90.185 P 4 -RE 1 - C 7 90.185 P 4 -RE 1 - C 13 97.348 P 4 -RE 1 -RE 48 112.653 C 5 -RE 1 - C 7 177.113 C 5 -RE 1 - C 13 88.557 C 5 -RE 1 -RE 48 91.250 C 7 -RE 1 - C 13 88.557 C 7 -RE 1 -RE 48 91.250 C 13 -RE 1 -RE 48 150.000 RE 1 -RE 2 - P 4 52.652 RE 1 -RE 2 - C 9 150.000 RE 1 -RE 2 - C 11 91.250 RE 1 -RE 2 -RE 48 60.000 RE 1 -RE 2 - P 49 112.653 RE 1 -RE 2 - C 50 91.250 P 4 -RE 2 - C 9 97.348 P 4 -RE 2 - C 11 90.185 P 4 -RE 2 -RE 48 112.653 P 4 -RE 2 - P 49 165.305 P 4 -RE 2 - C 50 90.185 C 9 -RE 2 - C 11 88.557 C 9 -RE 2 -RE 48 150.000 C 9 -RE 2 - P 49 97.348 C 9 -RE 2 - C 50 88.557 C 11 -RE 2 -RE 48 91.250 C 11 -RE 2 - P 49 90.185 C 11 -RE 2 - C 50 177.113 RE 48 -RE 2 - P 49 52.652 RE 48 -RE 2 - C 50 91.250 P 49 -RE 2 - C 50 90.185 RE 1 - P 3 -RE 48 74.695 RE 1 - P 3 - H 15 117.321 RE 1 - P 3 - H 16 117.321 RE 48 - P 3 - H 15 117.321 RE 48 - P 3 - H 16 117.321 H 15 - P 3 - H 16 109.470 RE 1 - P 4 -RE 2 74.695 RE 1 - C 5 - O 6 176.224 RE 2 - C 9 - O 10 180.000 RE 2 - C 11 - O 12 176.224 RE 1 - C 13 - O 14 180.000 Schoenflies symbol = C2v CSM = 0.0000 Molecular RMS = 0.0003 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) [C2 ] -x,-y,z 0.0000 0.0005 3) [Cs ] x,-y,z 0.0000 0.0005 4) [Cs ] -x,y,z 0.0000 0.0000