============ 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. PT1 1 0.00000 0.00000 -1.96536 0.00000 0.00000 0.00000 PT2 1 0.00000 0.00000 1.96536 0.00000 0.00000 0.00000 PT3 1 0.37380 1.95281 0.00000 0.00000 0.00000 0.00000 PT4 1 -0.37380 -1.95281 0.00000 0.00000 0.00000 0.00000 PT5 1 -1.95281 0.37380 0.00000 0.00000 0.00000 0.00000 PT6 1 1.95281 -0.37380 0.00000 0.00000 0.00000 0.00000 PT7 1 2.29627 1.56545 -1.94759 0.00000 0.00000 0.00000 PT8 1 -2.29627 -1.56545 1.94759 0.00000 0.00000 0.00000 PT9 1 -2.29627 -1.56545 -1.94759 0.00000 0.00000 0.00000 PT10 1 2.29627 1.56545 1.94759 0.00000 0.00000 0.00000 PT11 1 -1.56545 2.29627 -1.94759 0.00000 0.00000 0.00000 PT12 1 -1.56545 2.29627 1.94759 0.00000 0.00000 0.00000 PT13 1 1.56545 -2.29627 -1.94759 0.00000 0.00000 0.00000 PT14 1 1.56545 -2.29627 1.94759 0.00000 0.00000 0.00000 PT15 1 0.38704 1.95119 -3.96959 0.00000 0.00000 0.00000 PT16 1 -0.38704 -1.95119 3.96959 0.00000 0.00000 0.00000 PT17 1 -0.38704 -1.95119 -3.96959 0.00000 0.00000 0.00000 PT18 1 0.38704 1.95119 3.96959 0.00000 0.00000 0.00000 PT19 1 -1.95119 0.38704 -3.96959 0.00000 0.00000 0.00000 PT20 1 -1.95119 0.38704 3.96959 0.00000 0.00000 0.00000 PT21 1 1.95119 -0.38704 -3.96959 0.00000 0.00000 0.00000 PT22 1 1.95119 -0.38704 3.96959 0.00000 0.00000 0.00000 PT23 1 -1.21670 4.30183 0.00000 0.00000 0.00000 0.00000 PT24 1 1.21670 -4.30183 0.00000 0.00000 0.00000 0.00000 PT25 1 -4.30183 -1.21670 0.00000 0.00000 0.00000 0.00000 PT26 1 4.30183 1.21670 0.00000 0.00000 0.00000 0.00000 PT27 1 0.76285 3.93048 -1.99182 0.00000 0.00000 0.00000 PT28 1 -0.76285 -3.93048 1.99182 0.00000 0.00000 0.00000 PT29 1 -0.76285 -3.93048 -1.99182 0.00000 0.00000 0.00000 PT30 1 0.76285 3.93048 1.99182 0.00000 0.00000 0.00000 PT31 1 -3.93048 0.76285 -1.99182 0.00000 0.00000 0.00000 PT32 1 -3.93048 0.76285 1.99182 0.00000 0.00000 0.00000 PT33 1 3.93048 -0.76285 -1.99182 0.00000 0.00000 0.00000 PT34 1 3.93048 -0.76285 1.99182 0.00000 0.00000 0.00000 PT35 1 2.67584 3.56230 0.00000 0.00000 0.00000 0.00000 PT36 1 -2.67584 -3.56230 0.00000 0.00000 0.00000 0.00000 PT37 1 -3.56230 2.67584 0.00000 0.00000 0.00000 0.00000 PT38 1 3.56230 -2.67584 0.00000 0.00000 0.00000 0.00000 O1 1 4.16170 2.77404 -3.49923 0.00000 0.00000 0.00000 O2 1 -4.16170 -2.77404 3.49923 0.00000 0.00000 0.00000 O3 1 -4.16170 -2.77404 -3.49923 0.00000 0.00000 0.00000 O4 1 4.16170 2.77404 3.49923 0.00000 0.00000 0.00000 O5 1 -2.77404 4.16170 -3.49923 0.00000 0.00000 0.00000 O6 1 -2.77404 4.16170 3.49923 0.00000 0.00000 0.00000 O7 1 2.77404 -4.16170 -3.49923 0.00000 0.00000 0.00000 O8 1 2.77404 -4.16170 3.49923 0.00000 0.00000 0.00000 C1 1 3.23126 2.47868 -2.84755 0.00000 0.00000 0.00000 C2 1 -3.23126 -2.47868 2.84755 0.00000 0.00000 0.00000 C3 1 -3.23126 -2.47868 -2.84755 0.00000 0.00000 0.00000 C4 1 3.23126 2.47868 2.84755 0.00000 0.00000 0.00000 C5 1 -2.47868 3.23126 -2.84755 0.00000 0.00000 0.00000 C6 1 -2.47868 3.23126 2.84755 0.00000 0.00000 0.00000 C7 1 2.47868 -3.23126 -2.84755 0.00000 0.00000 0.00000 C8 1 2.47868 -3.23126 2.84755 0.00000 0.00000 0.00000 SYMMETRIZATION OF GROUP NR. 1 PRINCIPAL INERTIA MOMENTS and DEGENERATION DEGREE 82212.12 81662.78 81662.78 3 ORTHOGONALIZATION MATRIX -0.982168 0.188003 0.000000 0.188000 0.982152 0.005793 0.001089 0.005690 -0.999983 ATOM ORTHOGONAL COORDINATES VECTORS TO MAKE SYMMETRICAL THE GROUP PT1 0.00000 -0.01139 1.96533 0.00000 0.01139 0.01530 PT2 0.00000 0.01139 -1.96533 0.00000 -0.01139 -0.01530 PT3 0.00000 1.98823 0.01152 0.00000 -0.00760 -0.01152 PT4 0.00000 -1.98823 -0.01152 0.00000 0.00760 0.01152 PT5 1.98826 0.00000 0.00000 -0.00763 0.00000 0.00000 PT6 -1.98826 0.00000 0.00000 0.00763 0.00000 0.00000 PT7 -1.96101 1.95793 1.95897 0.00171 0.00138 0.00034 PT8 1.96101 -1.95793 -1.95897 -0.00171 -0.00138 -0.00034 PT9 1.96101 -1.98049 1.93615 -0.00171 0.02119 0.02315 PT10 -1.96101 1.98049 -1.93615 0.00171 -0.02119 -0.02315 PT11 1.96924 1.94970 1.95892 -0.00994 0.00960 0.00038 PT12 1.96924 1.97226 -1.93620 -0.00994 -0.01296 -0.02311 PT13 -1.96924 -1.97226 1.93620 0.00994 0.01296 0.02311 PT14 -1.96924 -1.94970 -1.95892 0.00994 -0.00960 -0.00038 PT15 -0.01331 1.96613 3.98105 0.01331 0.02124 0.00982 PT16 0.01331 -1.96613 -3.98105 -0.01331 -0.02124 -0.00982 PT17 0.01331 -2.01212 3.95800 -0.01331 0.02475 0.03287 PT18 -0.01331 2.01212 -3.95800 0.01331 -0.02475 -0.03287 PT19 1.98916 -0.00969 3.96960 -0.00179 0.00969 0.02127 PT20 1.98916 0.03630 -3.96945 -0.00179 -0.03630 -0.02142 PT21 -1.98916 -0.03630 3.96945 0.00179 0.03630 0.02142 PT22 -1.98916 0.00969 -3.96960 0.00179 -0.00969 -0.02127 PT23 2.00376 3.99631 0.02315 -0.01639 -0.00544 -0.02315 PT24 -2.00376 -3.99631 -0.02315 0.01639 0.00544 0.02315 PT25 3.99638 -2.00373 -0.01161 -0.00551 0.01636 0.01161 PT26 -3.99638 2.00373 0.01161 0.00551 -0.01636 -0.01161 PT27 -0.01030 3.99221 2.01498 0.01030 -0.00134 -0.02761 PT28 0.01030 -3.99221 -2.01498 -0.01030 0.00134 0.02761 PT29 0.01030 -4.01528 1.96859 -0.01030 0.02441 0.01878 PT30 -0.01030 4.01528 -1.96859 0.01030 -0.02441 -0.01878 PT31 4.00381 -0.00123 1.99185 -0.01294 0.00123 -0.00448 PT32 4.00381 0.02184 -1.99173 -0.01294 -0.02184 0.00436 PT33 -4.00381 -0.02184 1.99173 0.01294 0.02184 -0.00436 PT34 -4.00381 0.00123 -1.99185 0.01294 -0.00123 0.00448 PT35 -1.95840 4.00178 0.02318 -0.02897 -0.01091 -0.02318 PT36 1.95840 -4.00178 -0.02318 0.02897 0.01091 0.02318 PT37 4.00185 1.95837 0.01135 -0.01098 0.02900 -0.01135 PT38 -4.00185 -1.95837 -0.01135 0.01098 -0.02900 0.01135 O1 -3.56596 3.48666 3.51949 0.04178 0.03753 0.00470 O2 3.56596 -3.48666 -3.51949 -0.04178 -0.03753 -0.00470 O3 3.56596 -3.52720 3.47886 -0.04178 0.00301 0.04533 O4 -3.56596 3.52720 -3.47886 0.04178 -0.00301 -0.04533 O5 3.50699 3.54563 3.51983 0.01720 -0.02145 0.00436 O6 3.50699 3.58617 -3.47851 0.01720 -0.06199 -0.04567 O7 -3.50699 -3.58617 3.47851 -0.01720 0.06199 0.04567 O8 -3.50699 -3.54563 -3.51983 -0.01720 0.02145 -0.00436 C1 -2.70764 3.02542 2.86512 -0.16136 -0.15642 0.00387 C2 2.70764 -3.02542 -2.86512 0.16136 0.15642 -0.00387 C3 2.70764 -3.05841 2.82988 0.16136 0.18942 0.03912 C4 -2.70764 3.05841 -2.82988 -0.16136 -0.18942 -0.03912 C5 3.04197 2.69110 2.86319 -0.17297 0.17790 0.00581 C6 3.04197 2.72409 -2.83182 -0.17297 0.14491 -0.03718 C7 -3.04197 -2.72409 2.83182 0.17297 -0.14491 0.03718 C8 -3.04197 -2.69110 -2.86319 0.17297 -0.17790 -0.00581 SYMMETRIZED ORTHOGONAL COORDINATES ATOMIC R.M.S. PT1 1 0.00000 0.00000 1.98063 0.00661 0.00661 0.01080 * PT2 1 0.00000 0.00000 -1.98063 0.00661 0.00661 0.01080 PT3 1 0.00000 1.98063 0.00000 0.00661 0.01080 0.00661 PT4 1 0.00000 -1.98063 0.00000 0.00661 0.01080 0.00661 PT5 1 1.98063 0.00000 0.00000 0.01080 0.00661 0.00661 PT6 1 -1.98063 0.00000 0.00000 0.01080 0.00661 0.00661 PT7 1 -1.95930 1.95930 1.95930 0.01286 0.01286 0.01286 * PT8 1 1.95930 -1.95930 -1.95930 0.01286 0.01286 0.01286 PT9 1 1.95930 -1.95930 1.95930 0.01286 0.01286 0.01286 PT10 1 -1.95930 1.95930 -1.95930 0.01286 0.01286 0.01286 PT11 1 1.95930 1.95930 1.95930 0.01286 0.01286 0.01286 PT12 1 1.95930 1.95930 -1.95930 0.01286 0.01286 0.01286 PT13 1 -1.95930 -1.95930 1.95930 0.01286 0.01286 0.01286 PT14 1 -1.95930 -1.95930 -1.95930 0.01286 0.01286 0.01286 PT15 1 0.00000 1.98737 3.99087 0.01778 0.01924 0.01663 * PT16 1 0.00000 -1.98737 -3.99087 0.01778 0.01924 0.01663 PT17 1 0.00000 -1.98737 3.99087 0.01778 0.01924 0.01663 PT18 1 0.00000 1.98737 -3.99087 0.01778 0.01924 0.01663 PT19 1 1.98737 0.00000 3.99087 0.01924 0.01778 0.01663 PT20 1 1.98737 0.00000 -3.99087 0.01924 0.01778 0.01663 PT21 1 -1.98737 0.00000 3.99087 0.01924 0.01778 0.01663 PT22 1 -1.98737 0.00000 -3.99087 0.01924 0.01778 0.01663 PT23 1 1.98737 3.99087 0.00000 0.01924 0.01663 0.01778 PT24 1 -1.98737 -3.99087 0.00000 0.01924 0.01663 0.01778 PT25 1 3.99087 -1.98737 0.00000 0.01663 0.01924 0.01778 PT26 1 -3.99087 1.98737 0.00000 0.01663 0.01924 0.01778 PT27 1 0.00000 3.99087 1.98737 0.01778 0.01663 0.01924 PT28 1 0.00000 -3.99087 -1.98737 0.01778 0.01663 0.01924 PT29 1 0.00000 -3.99087 1.98737 0.01778 0.01663 0.01924 PT30 1 0.00000 3.99087 -1.98737 0.01778 0.01663 0.01924 PT31 1 3.99087 0.00000 1.98737 0.01663 0.01778 0.01924 PT32 1 3.99087 0.00000 -1.98737 0.01663 0.01778 0.01924 PT33 1 -3.99087 0.00000 1.98737 0.01663 0.01778 0.01924 PT34 1 -3.99087 0.00000 -1.98737 0.01663 0.01778 0.01924 PT35 1 -1.98737 3.99087 0.00000 0.01924 0.01663 0.01778 PT36 1 1.98737 -3.99087 0.00000 0.01924 0.01663 0.01778 PT37 1 3.99087 1.98737 0.00000 0.01663 0.01924 0.01778 PT38 1 -3.99087 -1.98737 0.00000 0.01663 0.01924 0.01778 O1 1 -3.52419 3.52419 3.52419 0.03414 0.03414 0.03414 * O2 1 3.52419 -3.52419 -3.52419 0.03414 0.03414 0.03414 O3 1 3.52419 -3.52419 3.52419 0.03414 0.03414 0.03414 O4 1 -3.52419 3.52419 -3.52419 0.03414 0.03414 0.03414 O5 1 3.52419 3.52419 3.52419 0.03414 0.03414 0.03414 O6 1 3.52419 3.52419 -3.52419 0.03414 0.03414 0.03414 O7 1 -3.52419 -3.52419 3.52419 0.03414 0.03414 0.03414 O8 1 -3.52419 -3.52419 -3.52419 0.03414 0.03414 0.03414 C1 1 -2.86900 2.86900 2.86900 0.13780 0.13780 0.13780 * C2 1 2.86900 -2.86900 -2.86900 0.13780 0.13780 0.13780 C3 1 2.86900 -2.86900 2.86900 0.13780 0.13780 0.13780 C4 1 -2.86900 2.86900 -2.86900 0.13780 0.13780 0.13780 C5 1 2.86900 2.86900 2.86900 0.13780 0.13780 0.13780 C6 1 2.86900 2.86900 -2.86900 0.13780 0.13780 0.13780 C7 1 -2.86900 -2.86900 2.86900 0.13780 0.13780 0.13780 C8 1 -2.86900 -2.86900 -2.86900 0.13780 0.13780 0.13780 * Atom defining the asymmetric unit for the found symmetry group. AVERAGE DIFFERENCE ON X,Y,Z,D 0.03541 0.03923 0.01740 0.06123 MAXIMUM DIFFERENCE ON X,Y,Z,D 0.17297 0.18942 0.04567 0.25188 DUE TO THE ATOMS C7 C3 O7 C3 Bond lengths and bond angles after symmetrization PT1 -PT3 2.8010 PT1 -PT4 2.8010 PT1 -PT5 2.8010 PT1 -PT6 2.8010 PT1 -PT7 2.7710 PT1 -PT9 2.7710 PT1 -PT11 2.7710 PT1 -PT13 2.7710 PT1 -PT15 2.8268 PT1 -PT17 2.8268 PT1 -PT19 2.8268 PT1 -PT21 2.8268 PT7 -PT1 2.7710 PT7 -PT3 2.7710 PT7 -PT6 2.7710 PT7 -PT15 2.8226 PT7 -PT21 2.8226 PT7 -PT26 2.8226 PT7 -PT27 2.8226 PT7 -PT33 2.8226 PT7 -PT35 2.8226 PT7 -C1 1.5756 PT15 -PT1 2.8268 PT15 -PT7 2.8226 PT15 -PT11 2.8226 PT15 -PT19 2.8106 PT15 -PT21 2.8106 PT15 -PT27 2.8334 O1 -C1 1.1348 C1 -PT7 1.5756 C1 -O1 1.1348 PT3 -PT1 -PT4 90.000 PT3 -PT1 -PT5 60.000 PT3 -PT1 -PT6 60.000 PT3 -PT1 -PT7 59.640 PT3 -PT1 -PT9 119.640 PT3 -PT1 -PT11 59.640 PT3 -PT1 -PT13 119.640 PT3 -PT1 -PT15 90.328 PT3 -PT1 -PT17 179.672 PT3 -PT1 -PT19 120.189 PT3 -PT1 -PT21 120.189 PT4 -PT1 -PT5 60.000 PT4 -PT1 -PT6 60.000 PT4 -PT1 -PT7 119.640 PT4 -PT1 -PT9 59.640 PT4 -PT1 -PT11 119.640 PT4 -PT1 -PT13 59.640 PT4 -PT1 -PT15 179.672 PT4 -PT1 -PT17 90.328 PT4 -PT1 -PT19 120.189 PT4 -PT1 -PT21 120.189 PT5 -PT1 -PT6 90.000 PT5 -PT1 -PT7 119.640 PT5 -PT1 -PT9 59.640 PT5 -PT1 -PT11 59.640 PT5 -PT1 -PT13 119.640 PT5 -PT1 -PT15 120.189 PT5 -PT1 -PT17 120.189 PT5 -PT1 -PT19 90.328 PT5 -PT1 -PT21 179.672 PT6 -PT1 -PT7 59.640 PT6 -PT1 -PT9 119.640 PT6 -PT1 -PT11 119.640 PT6 -PT1 -PT13 59.640 PT6 -PT1 -PT15 120.189 PT6 -PT1 -PT17 120.189 PT6 -PT1 -PT19 179.672 PT6 -PT1 -PT21 90.328 PT7 -PT1 -PT9 179.118 PT7 -PT1 -PT11 89.997 PT7 -PT1 -PT13 89.997 PT7 -PT1 -PT15 60.551 PT7 -PT1 -PT17 120.172 PT7 -PT1 -PT19 120.172 PT7 -PT1 -PT21 60.551 PT9 -PT1 -PT11 89.997 PT9 -PT1 -PT13 89.997 PT9 -PT1 -PT15 120.172 PT9 -PT1 -PT17 60.551 PT9 -PT1 -PT19 60.551 PT9 -PT1 -PT21 120.172 PT11 -PT1 -PT13 179.118 PT11 -PT1 -PT15 60.551 PT11 -PT1 -PT17 120.172 PT11 -PT1 -PT19 60.551 PT11 -PT1 -PT21 120.172 PT13 -PT1 -PT15 120.172 PT13 -PT1 -PT17 60.551 PT13 -PT1 -PT19 120.172 PT13 -PT1 -PT21 60.551 PT15 -PT1 -PT17 89.344 PT15 -PT1 -PT19 59.621 PT15 -PT1 -PT21 59.621 PT17 -PT1 -PT19 59.621 PT17 -PT1 -PT21 59.621 PT19 -PT1 -PT21 89.344 PT1 -PT7 -PT3 60.719 PT1 -PT7 -PT6 60.719 PT1 -PT7 -PT15 60.703 PT1 -PT7 -PT21 60.703 PT1 -PT7 -PT26 121.420 PT1 -PT7 -PT27 91.033 PT1 -PT7 -PT33 91.033 PT1 -PT7 -PT35 121.420 PT1 -PT7 -C1 144.295 PT3 -PT7 -PT6 60.719 PT3 -PT7 -PT15 91.033 PT3 -PT7 -PT21 121.420 PT3 -PT7 -PT26 91.033 PT3 -PT7 -PT27 60.703 PT3 -PT7 -PT33 121.420 PT3 -PT7 -PT35 60.703 PT3 -PT7 -C1 144.295 PT6 -PT7 -PT15 121.420 PT6 -PT7 -PT21 91.033 PT6 -PT7 -PT26 60.703 PT6 -PT7 -PT27 121.420 PT6 -PT7 -PT33 60.703 PT6 -PT7 -PT35 91.033 PT6 -PT7 -C1 144.295 PT15 -PT7 -PT21 59.719 PT15 -PT7 -PT26 177.633 PT15 -PT7 -PT27 60.253 PT15 -PT7 -PT33 119.958 PT15 -PT7 -PT35 119.958 PT15 -PT7 -C1 88.824 PT21 -PT7 -PT26 119.958 PT21 -PT7 -PT27 119.958 PT21 -PT7 -PT33 60.253 PT21 -PT7 -PT35 177.633 PT21 -PT7 -C1 88.824 PT26 -PT7 -PT27 119.958 PT26 -PT7 -PT33 59.719 PT26 -PT7 -PT35 60.253 PT26 -PT7 -C1 88.824 PT27 -PT7 -PT33 177.633 PT27 -PT7 -PT35 59.719 PT27 -PT7 -C1 88.824 PT33 -PT7 -PT35 119.958 PT33 -PT7 -C1 88.824 PT35 -PT7 -C1 88.824 PT1 -PT15 -PT7 58.746 PT1 -PT15 -PT11 58.746 PT1 -PT15 -PT19 60.190 PT1 -PT15 -PT21 60.190 PT1 -PT15 -PT27 89.672 PT7 -PT15 -PT11 87.920 PT7 -PT15 -PT19 118.935 PT7 -PT15 -PT21 60.141 PT7 -PT15 -PT27 59.873 PT11 -PT15 -PT19 60.141 PT11 -PT15 -PT21 118.935 PT11 -PT15 -PT27 59.873 PT19 -PT15 -PT21 90.000 PT19 -PT15 -PT27 120.000 PT21 -PT15 -PT27 120.000 PT7 -C1 -O1 180.000 Schoenflies symbol = Oh CSM = 0.9481 Molecular RMS = 0.0974 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) [C3 ] y,z,x 0.6911 0.2482 3) [C2 ] -x,-y,z 0.0450 0.0289 4) [C4 ] x,z,-y 0.8940 0.2467 5) [C2 ] x,-y,-z 0.8666 0.2365 6) [C2 ] -x,y,-z 0.9116 0.2490 7) [Cs ] x,y,-z 0.0450 0.0289 8) [Ci ] -x,-y,-z 0.0000 0.0000 9) [C3 ] z,x,y 0.6911 0.2482 10) [C3 ] -y,z,-x 0.6005 0.2248 11) [C2 ] z,-y,x 0.5513 0.2259 12) [C3 ] -y,-z,x 0.6881 0.2519 13) [C3 ] y,-z,-x 0.5970 0.2287 14) [S6 ] y,-z,x 0.6005 0.2248 15) [S6 ] -y,-z,-x 0.6911 0.2482 16) [C3 ] z,-x,-y 0.6881 0.2519 17) [C4 ] -y,x,z 0.0450 0.0290 18) [C3 ] -z,x,-y 0.5970 0.2287 19) [C3 ] -z,-x,y 0.6005 0.2248 20) [S6 ] -z,x,y 0.6881 0.2519 21) [S6 ] -z,-x,-y 0.6911 0.2482 22) [C2 ] -x,-z,-y 0.5031 0.2088 23) [C2 ] -z,-y,-x 0.4150 0.1854 24) [C2 ] -y,-x,-z 0.8893 0.2482 25) [C4 ] -z,y,x 0.9390 0.2575 26) [C2 ] y,x,-z 0.8889 0.2481 27) [C4 ] x,-z,y 0.8940 0.2467 28) [S6 ] -y,z,x 0.5970 0.2287 29) [S6 ] z,x,-y 0.6005 0.2248 30) [Cs ] x,-y,z 0.9116 0.2490 31) [S6 ] y,z,-x 0.6881 0.2519 32) [S6 ] z,-x,y 0.5970 0.2287 33) [Cs ] -x,y,z 0.8666 0.2365 34) [C4 ] y,-x,z 0.0450 0.0290 35) [C2 ] -x,z,y 0.5080 0.2052 36) [C4 ] z,y,-x 0.9390 0.2575 37) [Cs ] x,-z,-y 0.5080 0.2052 38) [S4 ] -z,-y,x 0.9390 0.2575 39) [S4 ] -y,x,-z 0.0450 0.0290 40) [S4 ] -x,z,-y 0.8940 0.2467 41) [S4 ] z,-y,-x 0.9390 0.2575 42) [Cs ] -y,-x,z 0.8889 0.2481 43) [Cs ] z,y,x 0.4150 0.1854 44) [Cs ] y,x,z 0.8893 0.2482 45) [Cs ] x,z,y 0.5031 0.2088 46) [S4 ] y,-x,-z 0.0450 0.0290 47) [S4 ] -x,-z,y 0.8940 0.2467 48) [Cs ] -z,y,-x 0.5513 0.2259