============ 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. C1 1 -1.92782 0.24820 -3.50976 0.00000 0.00000 0.00000 C2 1 -2.96124 -0.29081 -2.64951 0.00000 0.00000 0.00000 C3 1 -3.46016 0.81703 -1.82188 0.00000 0.00000 0.00000 C4 1 -2.84952 -1.67322 -2.22528 0.00000 0.00000 0.00000 C5 1 -3.88062 0.58937 -0.50842 0.00000 0.00000 0.00000 C6 1 0.42866 0.10259 -3.98777 0.00000 0.00000 0.00000 C7 1 -0.86995 -0.49675 -3.88497 0.00000 0.00000 0.00000 C8 1 0.59081 1.41060 -3.70914 0.00000 0.00000 0.00000 C9 1 1.42887 -0.87653 -3.61435 0.00000 0.00000 0.00000 C10 1 -0.72070 -1.86859 -3.44419 0.00000 0.00000 0.00000 C11 1 -0.53521 2.20353 -3.30977 0.00000 0.00000 0.00000 C12 1 0.71984 -2.12651 -3.30444 0.00000 0.00000 0.00000 C13 1 -1.75523 1.64047 -3.21319 0.00000 0.00000 0.00000 C14 1 1.77230 1.89381 -3.02422 0.00000 0.00000 0.00000 C15 1 2.63566 -0.40970 -2.95918 0.00000 0.00000 0.00000 C16 1 2.80239 0.93524 -2.67269 0.00000 0.00000 0.00000 C17 1 -1.76178 -2.43921 -2.61108 0.00000 0.00000 0.00000 C18 1 -0.09158 3.20634 -2.36314 0.00000 0.00000 0.00000 C19 1 1.19474 -2.98467 -2.30854 0.00000 0.00000 0.00000 C20 1 1.36055 3.04188 -2.20349 0.00000 0.00000 0.00000 C21 1 -2.67555 2.01378 -2.15860 0.00000 0.00000 0.00000 C22 1 3.11492 -1.42150 -2.03718 0.00000 0.00000 0.00000 C23 1 2.42115 -2.67641 -1.71299 0.00000 0.00000 0.00000 C24 1 -1.18296 -3.40505 -1.69696 0.00000 0.00000 0.00000 C25 1 0.25340 -3.67687 -1.54139 0.00000 0.00000 0.00000 C26 1 3.45834 1.34883 -1.44705 0.00000 0.00000 0.00000 C27 1 -1.01060 3.62033 -1.32030 0.00000 0.00000 0.00000 C28 1 -2.26507 3.04137 -1.22100 0.00000 0.00000 0.00000 C29 1 1.97269 3.29078 -0.97177 0.00000 0.00000 0.00000 C30 1 -3.42351 -1.82727 -0.90228 0.00000 0.00000 0.00000 C31 1 3.79796 -0.98646 -0.83604 0.00000 0.00000 0.00000 C32 1 3.06185 2.49197 -0.61205 0.00000 0.00000 0.00000 C33 1 3.96011 0.32155 -0.55742 0.00000 0.00000 0.00000 C34 1 -1.79371 -3.56712 -0.39341 0.00000 0.00000 0.00000 C35 1 2.65238 -2.95886 -0.28893 0.00000 0.00000 0.00000 C36 1 -0.26832 3.97313 -0.12529 0.00000 0.00000 0.00000 C37 1 0.50407 -3.95035 -0.11887 0.00000 0.00000 0.00000 C38 1 -3.92660 -0.73334 -0.05884 0.00000 0.00000 0.00000 C39 1 -2.85158 -2.82218 -0.01820 0.00000 0.00000 0.00000 C40 1 1.18221 3.81561 0.05462 0.00000 0.00000 0.00000 C41 1 -2.85229 2.78057 0.07926 0.00000 0.00000 0.00000 C42 1 3.51853 -1.91522 0.22012 0.00000 0.00000 0.00000 C43 1 -3.63849 1.59076 0.43623 0.00000 0.00000 0.00000 C44 1 -0.77453 -3.89655 0.55996 0.00000 0.00000 0.00000 C45 1 1.68944 -3.55473 0.61727 0.00000 0.00000 0.00000 C46 1 3.28150 2.11607 0.79211 0.00000 0.00000 0.00000 C47 1 3.85327 0.78506 0.79532 0.00000 0.00000 0.00000 C48 1 -0.88839 3.73584 1.16224 0.00000 0.00000 0.00000 C49 1 -2.10841 3.17278 1.25882 0.00000 0.00000 0.00000 C50 1 -2.95842 -2.35867 1.33453 0.00000 0.00000 0.00000 C51 1 -3.60035 -1.06004 1.33688 0.00000 0.00000 0.00000 C52 1 1.41872 3.42783 1.45280 0.00000 0.00000 0.00000 C53 1 3.41816 -1.47976 1.49099 0.00000 0.00000 0.00000 C54 1 3.59075 -0.08750 1.78757 0.00000 0.00000 0.00000 C55 1 -3.31482 1.24322 1.82751 0.00000 0.00000 0.00000 C56 1 -0.87490 -3.46109 1.83083 0.00000 0.00000 0.00000 C57 1 2.44062 2.50481 1.90805 0.00000 0.00000 0.00000 C58 1 1.58624 -3.10698 1.92403 0.00000 0.00000 0.00000 C59 1 0.13079 3.40641 2.11560 0.00000 0.00000 0.00000 C60 1 -2.00092 -2.66816 2.23020 0.00000 0.00000 0.00000 C61 1 -2.38784 2.24402 2.31498 0.00000 0.00000 0.00000 C62 1 -3.21130 -0.10366 2.35546 0.00000 0.00000 0.00000 C63 1 2.43980 -2.03657 2.40275 0.00000 0.00000 0.00000 C64 1 0.29149 -3.02806 2.57281 0.00000 0.00000 0.00000 C65 1 2.72549 0.26802 2.89366 0.00000 0.00000 0.00000 C66 1 2.17069 1.60762 2.92832 0.00000 0.00000 0.00000 C67 1 -0.13173 2.53386 3.10785 0.00000 0.00000 0.00000 C68 1 -1.43034 1.93453 3.21065 0.00000 0.00000 0.00000 C69 1 -1.57238 -1.71553 3.23389 0.00000 0.00000 0.00000 C70 1 -2.22675 -0.42189 3.27642 0.00000 0.00000 0.00000 C71 1 2.02456 -0.95577 3.30865 0.00000 0.00000 0.00000 C72 1 -0.14320 -1.95623 3.48025 0.00000 0.00000 0.00000 C73 1 0.86271 1.57979 3.55435 0.00000 0.00000 0.00000 C74 1 -1.28686 0.58772 3.72452 0.00000 0.00000 0.00000 C75 1 0.71320 -0.89548 3.78874 0.00000 0.00000 0.00000 C76 1 0.14491 0.36786 3.97532 0.00000 0.00000 0.00000 SYMMETRIZATION OF GROUP NR. 1 PRINCIPAL INERTIA MOMENTS and DEGENERATION DEGREE 9704.17 9704.17 9704.16 3 ORTHOGONALIZATION MATRIX -0.417474 0.849010 -0.323880 0.693060 0.066980 -0.717761 -0.587693 -0.524115 -0.616377 ATOM ORTHOGONAL COORDINATES VECTORS TO MAKE SYMMETRICAL THE GROUP C1 2.15228 1.19970 3.16622 0.00000 0.00000 0.00000 C2 1.84746 -0.17008 3.52581 0.00000 0.00000 0.00001 C3 2.72827 -1.03570 2.72826 -0.00001 0.00000 0.00000 C4 0.48975 -0.48974 3.92321 -0.00001 0.00000 0.00001 C5 2.28511 -2.28511 2.28509 -0.00001 0.00000 0.00001 C6 1.19970 3.16622 2.15228 0.00000 0.00000 0.00000 C7 1.19970 2.15228 3.16622 0.00000 0.00000 0.00000 C8 2.15228 3.16622 1.19970 0.00000 0.00000 0.00000 C9 -0.17008 3.52582 1.84747 0.00000 0.00000 -0.00001 C10 -0.17007 1.84746 3.52583 -0.00001 0.00000 -0.00001 C11 3.16622 2.15228 1.19970 0.00000 0.00000 0.00000 C12 -1.03570 2.72826 2.72827 0.00000 0.00000 -0.00001 C13 3.16623 1.19970 2.15228 -0.00001 0.00000 0.00000 C14 1.84746 3.52582 -0.17008 0.00000 0.00000 0.00000 C15 -0.48974 3.92321 0.48974 0.00000 0.00001 0.00000 C16 0.48973 3.92322 -0.48973 0.00001 0.00000 -0.00001 C17 -0.48974 0.48973 3.92322 0.00000 0.00001 0.00000 C18 3.52582 1.84746 -0.17008 0.00000 0.00000 0.00000 C19 -2.28510 2.28509 2.28510 -0.00001 0.00001 0.00000 C20 2.72826 2.72827 -1.03570 0.00000 -0.00001 0.00000 C21 3.52582 -0.17008 1.84746 0.00000 0.00000 0.00000 C22 -1.84746 3.52582 0.17009 0.00000 0.00000 0.00000 C23 -2.72826 2.72825 1.03570 0.00000 0.00001 0.00000 C24 -1.84745 0.17008 3.52582 -0.00001 0.00000 0.00000 C25 -2.72826 1.03569 2.72826 0.00000 0.00001 0.00000 C26 0.17007 3.52582 -1.84745 0.00001 0.00000 -0.00001 C27 3.92321 0.48974 -0.48974 0.00000 0.00000 0.00000 C28 3.92322 -0.48973 0.48974 0.00000 0.00000 0.00000 C29 2.28510 2.28511 -2.28510 0.00001 -0.00001 0.00000 C30 0.17009 -1.84747 3.52582 -0.00001 0.00001 0.00000 C31 -2.15229 3.16622 -1.19970 0.00001 0.00000 0.00000 C32 1.03570 2.72826 -2.72825 0.00000 0.00000 -0.00001 C33 -1.19971 3.16623 -2.15228 0.00000 0.00000 0.00000 C34 -2.15227 -1.19970 3.16622 -0.00001 0.00000 0.00000 C35 -3.52582 1.84746 0.17009 0.00000 0.00000 -0.00001 C36 3.52582 0.17009 -1.84746 0.00000 0.00000 0.00000 C37 -3.52582 0.17008 1.84747 0.00000 0.00001 -0.00001 C38 1.03570 -2.72826 2.72826 0.00000 0.00000 0.00000 C39 -1.19970 -2.15228 3.16622 0.00000 0.00000 0.00000 C40 2.72826 1.03571 -2.72826 0.00000 -0.00001 0.00000 C41 3.52582 -1.84746 0.17008 0.00000 0.00000 0.00000 C42 -3.16623 2.15228 -1.19970 0.00000 0.00000 0.00000 C43 2.72826 -2.72825 1.03569 0.00000 -0.00001 0.00001 C44 -3.16622 -1.19971 2.15228 0.00000 0.00001 0.00000 C45 -3.92322 0.48973 0.48974 0.00000 0.00000 0.00000 C46 0.17008 1.84746 -3.52582 0.00000 0.00000 0.00000 C47 -1.19970 2.15228 -3.16622 0.00000 0.00000 0.00000 C48 3.16622 -1.19969 -2.15229 0.00000 -0.00001 0.00001 C49 3.16622 -2.15228 -1.19971 0.00000 0.00000 0.00001 C50 -1.19969 -3.16622 2.15228 -0.00001 0.00000 0.00000 C51 0.17008 -3.52582 1.84746 0.00000 0.00000 0.00000 C52 1.84745 0.17009 -3.52582 0.00001 -0.00001 0.00000 C53 -3.16622 1.19970 -2.15228 0.00000 0.00000 0.00000 C54 -2.15229 1.19970 -3.16621 0.00001 0.00000 -0.00001 C55 1.84747 -3.52582 0.17007 -0.00001 0.00000 0.00001 C56 -3.16622 -2.15228 1.19970 0.00000 0.00000 0.00000 C57 0.48974 0.48974 -3.92322 0.00000 0.00000 0.00000 C58 -3.92322 -0.48974 -0.48974 0.00000 0.00000 0.00000 C59 2.15228 -1.19969 -3.16622 0.00000 -0.00001 0.00000 C60 -2.15228 -3.16622 1.19970 0.00000 0.00000 0.00000 C61 2.15228 -3.16622 -1.19971 0.00000 0.00000 0.00001 C62 0.48974 -3.92323 0.48974 0.00000 0.00001 0.00000 C63 -3.52582 -0.17008 -1.84746 0.00000 0.00000 0.00000 C64 -3.52582 -1.84746 -0.17008 0.00000 0.00000 0.00000 C65 -1.84747 -0.17008 -3.52581 0.00000 0.00000 -0.00001 C66 -0.48974 -0.48974 -3.92323 0.00000 0.00000 0.00001 C67 1.19970 -2.15227 -3.16622 0.00000 -0.00001 0.00000 C68 1.19970 -3.16622 -2.15229 0.00000 0.00000 0.00001 C69 -1.84746 -3.52582 -0.17009 0.00000 0.00000 0.00000 C70 -0.48974 -3.92322 -0.48975 0.00000 0.00000 0.00001 C71 -2.72826 -1.03570 -2.72826 0.00000 0.00000 0.00000 C72 -2.72826 -2.72826 -1.03570 0.00000 0.00000 0.00000 C73 -0.17008 -1.84745 -3.52582 0.00000 -0.00001 0.00000 C74 -0.17008 -3.52582 -1.84746 0.00000 0.00000 0.00000 C75 -2.28511 -2.28510 -2.28510 0.00001 0.00000 0.00000 C76 -1.03570 -2.72826 -2.72826 0.00000 0.00000 0.00000 SYMMETRIZED ORTHOGONAL COORDINATES ATOMIC R.M.S. C1 1 2.15228 1.19970 3.16622 0.00000 0.00000 0.00000 * C2 1 1.84746 -0.17008 3.52582 0.00001 0.00001 0.00000 * C3 1 2.72826 -1.03570 2.72826 0.00000 0.00000 0.00000 * C4 1 0.48974 -0.48974 3.92322 0.00000 0.00000 0.00000 * C5 1 2.28510 -2.28510 2.28510 0.00001 0.00001 0.00001 * C6 1 1.19970 3.16622 2.15228 0.00000 0.00000 0.00000 C7 1 1.19970 2.15228 3.16622 0.00000 0.00000 0.00000 C8 1 2.15228 3.16622 1.19970 0.00000 0.00000 0.00000 C9 1 -0.17008 3.52582 1.84746 0.00001 0.00000 0.00001 C10 1 -0.17008 1.84746 3.52582 0.00001 0.00001 0.00000 C11 1 3.16622 2.15228 1.19970 0.00000 0.00000 0.00000 C12 1 -1.03570 2.72826 2.72826 0.00000 0.00000 0.00000 C13 1 3.16622 1.19970 2.15228 0.00000 0.00000 0.00000 C14 1 1.84746 3.52582 -0.17008 0.00001 0.00000 0.00001 C15 1 -0.48974 3.92322 0.48974 0.00000 0.00000 0.00000 C16 1 0.48974 3.92322 -0.48974 0.00000 0.00000 0.00000 C17 1 -0.48974 0.48974 3.92322 0.00000 0.00000 0.00000 C18 1 3.52582 1.84746 -0.17008 0.00000 0.00001 0.00001 C19 1 -2.28510 2.28510 2.28510 0.00001 0.00001 0.00001 C20 1 2.72826 2.72826 -1.03570 0.00000 0.00000 0.00000 C21 1 3.52582 -0.17008 1.84746 0.00000 0.00001 0.00001 C22 1 -1.84746 3.52582 0.17008 0.00001 0.00000 0.00001 C23 1 -2.72826 2.72826 1.03570 0.00000 0.00000 0.00000 C24 1 -1.84746 0.17008 3.52582 0.00001 0.00001 0.00000 C25 1 -2.72826 1.03570 2.72826 0.00000 0.00000 0.00000 C26 1 0.17008 3.52582 -1.84746 0.00001 0.00000 0.00001 C27 1 3.92322 0.48974 -0.48974 0.00000 0.00000 0.00000 C28 1 3.92322 -0.48974 0.48974 0.00000 0.00000 0.00000 C29 1 2.28510 2.28510 -2.28510 0.00001 0.00001 0.00001 C30 1 0.17008 -1.84746 3.52582 0.00001 0.00001 0.00000 C31 1 -2.15228 3.16622 -1.19970 0.00000 0.00000 0.00000 C32 1 1.03570 2.72826 -2.72826 0.00000 0.00000 0.00000 C33 1 -1.19970 3.16622 -2.15228 0.00000 0.00000 0.00000 C34 1 -2.15228 -1.19970 3.16622 0.00000 0.00000 0.00000 C35 1 -3.52582 1.84746 0.17008 0.00000 0.00001 0.00001 C36 1 3.52582 0.17008 -1.84746 0.00000 0.00001 0.00001 C37 1 -3.52582 0.17008 1.84746 0.00000 0.00001 0.00001 C38 1 1.03570 -2.72826 2.72826 0.00000 0.00000 0.00000 C39 1 -1.19970 -2.15228 3.16622 0.00000 0.00000 0.00000 C40 1 2.72826 1.03570 -2.72826 0.00000 0.00000 0.00000 C41 1 3.52582 -1.84746 0.17008 0.00000 0.00001 0.00001 C42 1 -3.16622 2.15228 -1.19970 0.00000 0.00000 0.00000 C43 1 2.72826 -2.72826 1.03570 0.00000 0.00000 0.00000 C44 1 -3.16622 -1.19970 2.15228 0.00000 0.00000 0.00000 C45 1 -3.92322 0.48974 0.48974 0.00000 0.00000 0.00000 C46 1 0.17008 1.84746 -3.52582 0.00001 0.00001 0.00000 C47 1 -1.19970 2.15228 -3.16622 0.00000 0.00000 0.00000 C48 1 3.16622 -1.19970 -2.15228 0.00000 0.00000 0.00000 C49 1 3.16622 -2.15228 -1.19970 0.00000 0.00000 0.00000 C50 1 -1.19970 -3.16622 2.15228 0.00000 0.00000 0.00000 C51 1 0.17008 -3.52582 1.84746 0.00001 0.00000 0.00001 C52 1 1.84746 0.17008 -3.52582 0.00001 0.00001 0.00000 C53 1 -3.16622 1.19970 -2.15228 0.00000 0.00000 0.00000 C54 1 -2.15228 1.19970 -3.16622 0.00000 0.00000 0.00000 C55 1 1.84746 -3.52582 0.17008 0.00001 0.00000 0.00001 C56 1 -3.16622 -2.15228 1.19970 0.00000 0.00000 0.00000 C57 1 0.48974 0.48974 -3.92322 0.00000 0.00000 0.00000 C58 1 -3.92322 -0.48974 -0.48974 0.00000 0.00000 0.00000 C59 1 2.15228 -1.19970 -3.16622 0.00000 0.00000 0.00000 C60 1 -2.15228 -3.16622 1.19970 0.00000 0.00000 0.00000 C61 1 2.15228 -3.16622 -1.19970 0.00000 0.00000 0.00000 C62 1 0.48974 -3.92322 0.48974 0.00000 0.00000 0.00000 C63 1 -3.52582 -0.17008 -1.84746 0.00000 0.00001 0.00001 C64 1 -3.52582 -1.84746 -0.17008 0.00000 0.00001 0.00001 C65 1 -1.84746 -0.17008 -3.52582 0.00001 0.00001 0.00000 C66 1 -0.48974 -0.48974 -3.92322 0.00000 0.00000 0.00000 C67 1 1.19970 -2.15228 -3.16622 0.00000 0.00000 0.00000 C68 1 1.19970 -3.16622 -2.15228 0.00000 0.00000 0.00000 C69 1 -1.84746 -3.52582 -0.17008 0.00001 0.00000 0.00001 C70 1 -0.48974 -3.92322 -0.48974 0.00000 0.00000 0.00000 C71 1 -2.72826 -1.03570 -2.72826 0.00000 0.00000 0.00000 C72 1 -2.72826 -2.72826 -1.03570 0.00000 0.00000 0.00000 C73 1 -0.17008 -1.84746 -3.52582 0.00001 0.00001 0.00000 C74 1 -0.17008 -3.52582 -1.84746 0.00001 0.00000 0.00001 C75 1 -2.28510 -2.28510 -2.28510 0.00001 0.00001 0.00001 C76 1 -1.03570 -2.72826 -2.72826 0.00000 0.00000 0.00000 * Atom defining the asymmetric unit for the found symmetry group. AVERAGE DIFFERENCE ON X,Y,Z,D 0.00000 0.00000 0.00000 0.00001 MAXIMUM DIFFERENCE ON X,Y,Z,D 0.00001 0.00001 0.00001 0.00001 DUE TO THE ATOMS C52 C59 C12 C12 Bond lengths and bond angles after symmetrization C1 -C2 1.4486 C1 -C7 1.3472 C1 -C13 1.4339 C2 -C1 1.4486 C2 -C3 1.4701 C2 -C4 1.4504 C3 -C2 1.4701 C3 -C5 1.3978 C3 -C21 1.4701 C4 -C2 1.4504 C4 -C17 1.3852 C4 -C30 1.4504 C5 -C3 1.3978 C5 -C38 1.3978 C5 -C43 1.3978 C2 -C1 -C7 121.321 C2 -C1 -C13 108.924 C7 -C1 -C13 120.000 C1 -C2 -C3 107.219 C1 -C2 -C4 118.255 C3 -C2 -C4 125.433 C2 -C3 -C5 120.555 C2 -C3 -C21 107.661 C5 -C3 -C21 120.555 C2 -C4 -C17 120.404 C2 -C4 -C30 109.729 C17 -C4 -C30 120.404 C3 -C5 -C38 117.792 C3 -C5 -C43 117.792 C38 -C5 -C43 117.792 Schoenflies symbol = Td CSM = 0.0000 Molecular RMS = 0.0000 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 0.0000 0.0000 3) [C2 ] -x,-y,z 0.0000 0.0000 4) [S4 ] -x,-z,y 0.0000 0.0000 5) [C2 ] x,-y,-z 0.0000 0.0000 6) [C2 ] -x,y,-z 0.0000 0.0000 7) [C3 ] z,x,y 0.0000 0.0000 8) [C3 ] -y,z,-x 0.0000 0.0000 9) [Cs ] -z,y,-x 0.0000 0.0000 10) [C3 ] -y,-z,x 0.0000 0.0000 11) [C3 ] y,-z,-x 0.0000 0.0000 12) [C3 ] z,-x,-y 0.0000 0.0000 13) [S4 ] y,-x,-z 0.0000 0.0000 14) [C3 ] -z,x,-y 0.0000 0.0000 15) [C3 ] -z,-x,y 0.0000 0.0000 16) [Cs ] x,z,y 0.0000 0.0000 17) [Cs ] z,y,x 0.0000 0.0000 18) [Cs ] y,x,z 0.0000 0.0000 19) [S4 ] z,-y,-x 0.0000 0.0000 20) [Cs ] -y,-x,z 0.0000 0.0000 21) [S4 ] -x,z,-y 0.0000 0.0000 22) [S4 ] -y,x,-z 0.0000 0.0000 23) [Cs ] x,-z,-y 0.0000 0.0000 24) [S4 ] -z,-y,x 0.0000 0.0000