============ 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= 0.100 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. C1 1 3.00000 1.00000 1.00000 0.00000 0.00000 0.00000 C2 1 -0.02401 3.16219 1.00000 0.00000 0.00000 0.00000 C3 1 -2.59098 2.02622 0.42574 0.00000 0.00000 0.00000 C4 1 -3.01484 0.95434 1.00000 0.00000 0.00000 0.00000 C5 1 -2.72771 -1.83803 0.42574 0.00000 0.00000 0.00000 C6 1 -1.83927 -2.57237 1.00000 0.00000 0.00000 0.00000 C7 1 0.90516 -3.16219 0.42574 0.00000 0.00000 0.00000 C8 1 1.87811 -2.54415 1.00000 0.00000 0.00000 0.00000 C9 1 3.28713 -0.11631 0.42574 0.00000 0.00000 0.00000 C10 1 1.12640 3.09030 0.42574 0.00000 0.00000 0.00000 C11 1 -2.37533 -0.54615 -2.24934 0.00000 0.00000 0.00000 C12 1 -0.21460 -2.42784 -2.24934 0.00000 0.00000 0.00000 C13 1 2.24270 -0.95434 -2.24934 0.00000 0.00000 0.00000 C14 1 1.60066 1.83803 -2.24934 0.00000 0.00000 0.00000 C15 1 -1.25344 2.09030 -2.24934 0.00000 0.00000 0.00000 C16 1 0.12294 -3.09030 -1.19788 0.00000 0.00000 0.00000 C17 1 2.97704 -0.83803 -1.19788 0.00000 0.00000 0.00000 C18 1 1.71697 2.57237 -1.19788 0.00000 0.00000 0.00000 C19 1 -1.91590 2.42784 -1.19788 0.00000 0.00000 0.00000 C20 1 -2.90106 -1.07188 -1.19788 0.00000 0.00000 0.00000 C21 1 1.45131 -2.09030 2.12704 0.00000 0.00000 0.00000 C22 1 2.43648 0.73434 2.12704 0.00000 0.00000 0.00000 C23 1 0.05451 2.54415 2.12704 0.00000 0.00000 0.00000 C24 1 -2.40279 0.83803 2.12704 0.00000 0.00000 0.00000 C25 1 -1.53952 -2.02622 2.12704 0.00000 0.00000 0.00000 C26 1 0.94959 0.54615 3.13049 0.00000 0.00000 0.00000 C27 1 -0.22598 1.07188 3.13049 0.00000 0.00000 0.00000 C28 1 -1.08925 0.11631 3.13049 0.00000 0.00000 0.00000 C29 1 -0.44721 -1.00000 3.13049 0.00000 0.00000 0.00000 C30 1 0.81286 -0.73434 3.13049 0.00000 0.00000 0.00000 C31 1 -1.71697 2.57237 1.19788 0.00000 0.00000 0.00000 C32 1 -2.97704 -0.83803 1.19788 0.00000 0.00000 0.00000 C33 1 -0.12294 -3.09030 1.19788 0.00000 0.00000 0.00000 C34 1 2.90106 -1.07188 1.19788 0.00000 0.00000 0.00000 C35 1 1.91590 2.42784 1.19788 0.00000 0.00000 0.00000 C36 1 -2.43648 0.73434 -2.12704 0.00000 0.00000 0.00000 C37 1 -1.45131 -2.09030 -2.12704 0.00000 0.00000 0.00000 C38 1 1.53952 -2.02622 -2.12704 0.00000 0.00000 0.00000 C39 1 2.40279 0.83803 -2.12704 0.00000 0.00000 0.00000 C40 1 -0.05451 2.54415 -2.12704 0.00000 0.00000 0.00000 C41 1 1.08925 0.11631 -3.13049 0.00000 0.00000 0.00000 C42 1 0.22598 1.07188 -3.13049 0.00000 0.00000 0.00000 C43 1 -0.94959 0.54615 -3.13049 0.00000 0.00000 0.00000 C44 1 -0.81286 -0.73434 -3.13049 0.00000 0.00000 0.00000 C45 1 0.44721 -1.00000 -3.13049 0.00000 0.00000 0.00000 C46 1 2.72771 -1.83803 -0.42574 0.00000 0.00000 0.00000 C47 1 2.59098 2.02622 -0.42574 0.00000 0.00000 0.00000 C48 1 -1.12640 3.09030 -0.42574 0.00000 0.00000 0.00000 C49 1 -3.28713 -0.11631 -0.42574 0.00000 0.00000 0.00000 C50 1 -0.90516 -3.16219 -0.42574 0.00000 0.00000 0.00000 C51 1 0.21460 -2.42784 2.24934 0.00000 0.00000 0.00000 C52 1 2.37533 -0.54615 2.24934 0.00000 0.00000 0.00000 C53 1 1.25344 2.09030 2.24934 0.00000 0.00000 0.00000 C54 1 -1.60066 1.83803 2.24934 0.00000 0.00000 0.00000 C55 1 -2.24270 -0.95434 2.24934 0.00000 0.00000 0.00000 C56 1 -3.00000 1.00000 -1.00000 0.00000 0.00000 0.00000 C57 1 -1.87811 -2.54415 -1.00000 0.00000 0.00000 0.00000 C58 1 1.83927 -2.57237 -1.00000 0.00000 0.00000 0.00000 C59 1 3.01484 0.95434 -1.00000 0.00000 0.00000 0.00000 C60 1 0.02401 3.16219 -1.00000 0.00000 0.00000 0.00000 SYMMETRIZATION OF GROUP NR. 1 PRINCIPAL INERTIA MOMENTS and DEGENERATION DEGREE 5284.84 5284.84 5284.84 3 ORTHOGONALIZATION MATRIX 0.000000 1.000000 0.000000 -0.447214 0.000000 0.894427 0.894427 0.000000 0.447214 ATOM ORTHOGONAL COORDINATES VECTORS TO MAKE SYMMETRICAL THE GROUP C1 1.00000 -0.44721 3.13050 0.00000 0.00000 0.00000 C2 3.16219 0.90516 0.42574 0.00000 0.00000 0.00000 C3 2.02622 1.53952 -2.12704 0.00000 0.00000 0.00000 C4 0.95434 2.24270 -2.24934 0.00000 0.00000 0.00000 C5 -1.83803 1.60066 -2.24934 0.00000 0.00000 0.00000 C6 -2.57237 1.71697 -1.19788 0.00000 0.00000 0.00000 C7 -3.16219 -0.02401 1.00000 0.00000 0.00000 0.00000 C8 -2.54415 0.05451 2.12704 0.00000 0.00000 0.00000 C9 -0.11631 -1.08925 3.13050 0.00000 0.00000 0.00000 C10 3.09030 -0.12294 1.19788 0.00000 0.00000 0.00000 C11 -0.54615 -0.94959 -3.13050 0.00000 0.00000 0.00000 C12 -2.42784 -1.91590 -1.19788 0.00000 0.00000 0.00000 C13 -0.95434 -3.01484 1.00000 0.00000 0.00000 0.00000 C14 1.83803 -2.72771 0.42574 0.00000 0.00000 0.00000 C15 2.09030 -1.45131 -2.12704 0.00000 0.00000 0.00000 C16 -3.09030 -1.12639 -0.42574 0.00000 0.00000 0.00000 C17 -0.83803 -2.40279 2.12704 0.00000 0.00000 0.00000 C18 2.57237 -1.83927 1.00000 0.00000 0.00000 0.00000 C19 2.42784 -0.21460 -2.24934 0.00000 0.00000 0.00000 C20 -1.07188 0.22598 -3.13050 0.00000 0.00000 0.00000 C21 -2.09030 1.25344 2.24934 0.00000 0.00000 0.00000 C22 0.73434 0.81286 3.13050 0.00000 0.00000 0.00000 C23 2.54415 1.87811 1.00000 0.00000 0.00000 0.00000 C24 0.83803 2.97705 -1.19788 0.00000 0.00000 0.00000 C25 -2.02622 2.59098 -0.42574 0.00000 0.00000 0.00000 C26 0.54615 2.37533 2.24934 0.00000 0.00000 0.00000 C27 1.07188 2.90106 1.19788 0.00000 0.00000 0.00000 C28 0.11631 3.28713 0.42574 0.00000 0.00000 0.00000 C29 -1.00000 3.00000 1.00000 0.00000 0.00000 0.00000 C30 -0.73434 2.43648 2.12704 0.00000 0.00000 0.00000 C31 2.57237 1.83927 -1.00000 0.00000 0.00000 0.00000 C32 -0.83803 2.40279 -2.12704 0.00000 0.00000 0.00000 C33 -3.09030 1.12639 0.42574 0.00000 0.00000 0.00000 C34 -1.07188 -0.22598 3.13050 0.00000 0.00000 0.00000 C35 2.42784 0.21460 2.24934 0.00000 0.00000 0.00000 C36 0.73434 -0.81286 -3.13050 0.00000 0.00000 0.00000 C37 -2.09030 -1.25344 -2.24934 0.00000 0.00000 0.00000 C38 -2.02622 -2.59098 0.42574 0.00000 0.00000 0.00000 C39 0.83803 -2.97705 1.19788 0.00000 0.00000 0.00000 C40 2.54415 -1.87811 -1.00000 0.00000 0.00000 0.00000 C41 0.11631 -3.28713 -0.42574 0.00000 0.00000 0.00000 C42 1.07188 -2.90106 -1.19788 0.00000 0.00000 0.00000 C43 0.54615 -2.37533 -2.24934 0.00000 0.00000 0.00000 C44 -0.73434 -2.43648 -2.12704 0.00000 0.00000 0.00000 C45 -1.00000 -3.00000 -1.00000 0.00000 0.00000 0.00000 C46 -1.83803 -1.60066 2.24934 0.00000 0.00000 0.00000 C47 2.02622 -1.53952 2.12704 0.00000 0.00000 0.00000 C48 3.09030 0.12294 -1.19788 0.00000 0.00000 0.00000 C49 -0.11631 1.08925 -3.13050 0.00000 0.00000 0.00000 C50 -3.16219 0.02401 -1.00000 0.00000 0.00000 0.00000 C51 -2.42784 1.91590 1.19788 0.00000 0.00000 0.00000 C52 -0.54615 0.94959 3.13050 0.00000 0.00000 0.00000 C53 2.09030 1.45131 2.12704 0.00000 0.00000 0.00000 C54 1.83803 2.72771 -0.42574 0.00000 0.00000 0.00000 C55 -0.95434 3.01484 -1.00000 0.00000 0.00000 0.00000 C56 1.00000 0.44721 -3.13050 0.00000 0.00000 0.00000 C57 -2.54415 -0.05451 -2.12704 0.00000 0.00000 0.00000 C58 -2.57237 -1.71697 1.19788 0.00000 0.00000 0.00000 C59 0.95434 -2.24270 2.24934 0.00000 0.00000 0.00000 C60 3.16219 -0.90516 -0.42574 0.00000 0.00000 0.00000 SYMMETRIZED ORTHOGONAL COORDINATES ATOMIC R.M.S. C1 1 1.00000 -0.44721 3.13050 0.00000 0.00000 0.00000 * C2 1 3.16219 0.90516 0.42574 0.00000 0.00000 0.00000 C3 1 2.02622 1.53952 -2.12704 0.00000 0.00000 0.00000 C4 1 0.95434 2.24270 -2.24934 0.00000 0.00000 0.00000 C5 1 -1.83803 1.60066 -2.24934 0.00000 0.00000 0.00000 C6 1 -2.57237 1.71697 -1.19788 0.00000 0.00000 0.00000 C7 1 -3.16219 -0.02401 1.00000 0.00000 0.00000 0.00000 C8 1 -2.54415 0.05451 2.12704 0.00000 0.00000 0.00000 C9 1 -0.11631 -1.08925 3.13050 0.00000 0.00000 0.00000 C10 1 3.09030 -0.12294 1.19788 0.00000 0.00000 0.00000 C11 1 -0.54615 -0.94959 -3.13050 0.00000 0.00000 0.00000 C12 1 -2.42784 -1.91590 -1.19788 0.00000 0.00000 0.00000 C13 1 -0.95434 -3.01484 1.00000 0.00000 0.00000 0.00000 C14 1 1.83803 -2.72771 0.42574 0.00000 0.00000 0.00000 C15 1 2.09030 -1.45131 -2.12704 0.00000 0.00000 0.00000 C16 1 -3.09030 -1.12639 -0.42574 0.00000 0.00000 0.00000 C17 1 -0.83803 -2.40279 2.12704 0.00000 0.00000 0.00000 C18 1 2.57237 -1.83927 1.00000 0.00000 0.00000 0.00000 C19 1 2.42784 -0.21460 -2.24934 0.00000 0.00000 0.00000 C20 1 -1.07188 0.22598 -3.13050 0.00000 0.00000 0.00000 C21 1 -2.09030 1.25344 2.24934 0.00000 0.00000 0.00000 C22 1 0.73434 0.81286 3.13050 0.00000 0.00000 0.00000 C23 1 2.54415 1.87811 1.00000 0.00000 0.00000 0.00000 C24 1 0.83803 2.97705 -1.19788 0.00000 0.00000 0.00000 C25 1 -2.02622 2.59098 -0.42574 0.00000 0.00000 0.00000 C26 1 0.54615 2.37533 2.24934 0.00000 0.00000 0.00000 C27 1 1.07188 2.90106 1.19788 0.00000 0.00000 0.00000 C28 1 0.11631 3.28713 0.42574 0.00000 0.00000 0.00000 C29 1 -1.00000 3.00000 1.00000 0.00000 0.00000 0.00000 C30 1 -0.73434 2.43648 2.12704 0.00000 0.00000 0.00000 C31 1 2.57237 1.83927 -1.00000 0.00000 0.00000 0.00000 C32 1 -0.83803 2.40279 -2.12704 0.00000 0.00000 0.00000 C33 1 -3.09030 1.12639 0.42574 0.00000 0.00000 0.00000 C34 1 -1.07188 -0.22598 3.13050 0.00000 0.00000 0.00000 C35 1 2.42784 0.21460 2.24934 0.00000 0.00000 0.00000 C36 1 0.73434 -0.81286 -3.13050 0.00000 0.00000 0.00000 C37 1 -2.09030 -1.25344 -2.24934 0.00000 0.00000 0.00000 C38 1 -2.02622 -2.59098 0.42574 0.00000 0.00000 0.00000 C39 1 0.83803 -2.97705 1.19788 0.00000 0.00000 0.00000 C40 1 2.54415 -1.87811 -1.00000 0.00000 0.00000 0.00000 C41 1 0.11631 -3.28713 -0.42574 0.00000 0.00000 0.00000 C42 1 1.07188 -2.90106 -1.19788 0.00000 0.00000 0.00000 C43 1 0.54615 -2.37533 -2.24934 0.00000 0.00000 0.00000 C44 1 -0.73434 -2.43648 -2.12704 0.00000 0.00000 0.00000 C45 1 -1.00000 -3.00000 -1.00000 0.00000 0.00000 0.00000 C46 1 -1.83803 -1.60066 2.24934 0.00000 0.00000 0.00000 C47 1 2.02622 -1.53952 2.12704 0.00000 0.00000 0.00000 C48 1 3.09030 0.12294 -1.19788 0.00000 0.00000 0.00000 C49 1 -0.11631 1.08925 -3.13050 0.00000 0.00000 0.00000 C50 1 -3.16219 0.02401 -1.00000 0.00000 0.00000 0.00000 C51 1 -2.42784 1.91590 1.19788 0.00000 0.00000 0.00000 C52 1 -0.54615 0.94959 3.13050 0.00000 0.00000 0.00000 C53 1 2.09030 1.45131 2.12704 0.00000 0.00000 0.00000 C54 1 1.83803 2.72771 -0.42574 0.00000 0.00000 0.00000 C55 1 -0.95434 3.01484 -1.00000 0.00000 0.00000 0.00000 C56 1 1.00000 0.44721 -3.13050 0.00000 0.00000 0.00000 C57 1 -2.54415 -0.05451 -2.12704 0.00000 0.00000 0.00000 C58 1 -2.57237 -1.71697 1.19788 0.00000 0.00000 0.00000 C59 1 0.95434 -2.24270 2.24934 0.00000 0.00000 0.00000 C60 1 3.16219 -0.90516 -0.42574 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 0.00000 MAXIMUM DIFFERENCE ON X,Y,Z,D 0.00000 0.00000 0.00000 0.00000 DUE TO THE ATOMS C44 C5 C16 C57 Bond lengths and bond angles after symmetrization C1 -C9 1.2878 C1 -C22 1.2878 C1 -C35 1.8037 C1 -C47 1.8037 C9 -C1 -C22 108.000 C9 -C1 -C35 150.363 C9 -C1 -C47 101.027 C22 -C1 -C35 78.713 C22 -C1 -C47 135.231 C35 -C1 -C47 60.000 Schoenflies symbol = I 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 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)=0.0000 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)=0.0000 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)=0.0000 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)=0.0000 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 C5 0.3090169944 -0.4253254042 0.8506508083 0.4253254042 0.8618033988 0.2763932023 -0.8506508083 0.2763932023 0.4472135955 8 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C2 0.3090169944 0.9510565163 0.0000000000 0.9510565163 -0.3090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 9 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C3 -0.3090169944 -0.9510565163 0.0000000000 0.4253254042 -0.1381966012 0.8944271910 -0.8506508083 0.2763932023 0.4472135955 10 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C2 -0.8090169944 0.5877852523 0.0000000000 0.5877852523 0.8090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 11 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C2 -0.5000000000 -0.1624598481 -0.8506508083 -0.1624598482 -0.9472135955 0.2763932022 -0.8506508083 0.2763932023 0.4472135955 12 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 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)=0.0000 TYPE C3 0.0000000000 0.8506508084 -0.5257311121 -0.5257311122 -0.4472135955 -0.7236067978 -0.8506508083 0.2763932023 0.4472135955 14 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C2 0.3090169944 -0.9510565163 0.0000000000 -0.9510565163 -0.3090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 15 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C5 0.5000000000 0.6881909602 0.5257311121 -0.1624598481 0.6708203933 -0.7236067977 -0.8506508083 0.2763932023 0.4472135955 16 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C2 0.3090169944 -0.4253254042 0.8506508083 -0.4253254042 -0.8618033988 -0.2763932023 0.8506508083 -0.2763932023 -0.4472135955 17 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C5 0.5000000000 0.6881909602 0.5257311121 0.1624598481 -0.6708203933 0.7236067977 0.8506508083 -0.2763932023 -0.4472135955 18 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C3 0.0000000000 0.8506508084 -0.5257311121 0.5257311122 0.4472135955 0.7236067978 0.8506508083 -0.2763932023 -0.4472135955 19 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C3 -0.5000000000 -0.1624598481 -0.8506508083 0.1624598482 0.9472135955 -0.2763932022 0.8506508083 -0.2763932023 -0.4472135955 20 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C5 -0.3090169944 -0.9510565163 0.0000000000 -0.4253254042 0.1381966012 -0.8944271910 0.8506508083 -0.2763932023 -0.4472135955 21 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C3 -0.3090169944 -0.4253254042 0.8506508083 0.9510565163 -0.1381966012 0.2763932023 0.0000000000 0.8944271910 0.4472135955 22 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C2 -1.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.4472135955 0.8944271910 0.0000000000 0.8944271910 0.4472135955 23 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C3 -0.3090169943 0.4253254042 -0.8506508083 -0.9510565163 -0.1381966011 0.2763932022 0.0000000000 0.8944271910 0.4472135955 24 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C5 0.8090169944 0.2628655560 -0.5257311121 -0.5877852523 0.3618033989 -0.7236067978 0.0000000000 0.8944271910 0.4472135955 25 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C5 0.8090169943 -0.2628655561 0.5257311121 0.5877852523 0.3618033989 -0.7236067977 0.0000000000 0.8944271910 0.4472135955 26 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C5 -0.3090169944 -0.4253254042 0.8506508083 -0.9510565163 0.1381966012 -0.2763932023 0.0000000000 -0.8944271910 -0.4472135955 27 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C3 0.8090169943 -0.2628655561 0.5257311121 -0.5877852523 -0.3618033989 0.7236067977 0.0000000000 -0.8944271910 -0.4472135955 28 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C3 0.8090169944 0.2628655560 -0.5257311121 0.5877852523 -0.3618033989 0.7236067978 0.0000000000 -0.8944271910 -0.4472135955 29 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C5 -0.3090169943 0.4253254042 -0.8506508083 0.9510565163 0.1381966011 -0.2763932022 0.0000000000 -0.8944271910 -0.4472135955 30 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C2 -1.0000000000 0.0000000000 0.0000000000 0.0000000000 0.4472135955 -0.8944271910 0.0000000000 -0.8944271910 -0.4472135955 31 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C2 -0.5000000000 0.1624598482 0.8506508083 0.1624598481 -0.9472135955 0.2763932023 0.8506508083 0.2763932022 0.4472135955 32 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C3 -0.3090169943 0.9510565163 0.0000000000 -0.4253254042 -0.1381966011 0.8944271910 0.8506508083 0.2763932022 0.4472135955 33 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C5 0.3090169944 0.4253254041 -0.8506508083 -0.4253254041 0.8618033989 0.2763932022 0.8506508083 0.2763932022 0.4472135955 34 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C5 0.5000000000 -0.6881909603 -0.5257311121 0.1624598482 0.6708203932 -0.7236067978 0.8506508083 0.2763932022 0.4472135955 35 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C3 -0.0000000001 -0.8506508083 0.5257311121 0.5257311121 -0.4472135955 -0.7236067977 0.8506508083 0.2763932022 0.4472135955 36 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C3 -0.5000000000 0.1624598482 0.8506508083 -0.1624598481 0.9472135955 -0.2763932023 -0.8506508083 -0.2763932022 -0.4472135955 37 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C3 -0.0000000001 -0.8506508083 0.5257311121 -0.5257311121 0.4472135955 0.7236067977 -0.8506508083 -0.2763932022 -0.4472135955 38 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C5 0.5000000000 -0.6881909603 -0.5257311121 -0.1624598482 -0.6708203932 0.7236067978 -0.8506508083 -0.2763932022 -0.4472135955 39 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C2 0.3090169944 0.4253254041 -0.8506508083 0.4253254041 -0.8618033989 -0.2763932022 -0.8506508083 -0.2763932022 -0.4472135955 40 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C5 -0.3090169943 0.9510565163 0.0000000000 0.4253254042 0.1381966011 -0.8944271910 -0.8506508083 -0.2763932022 -0.4472135955 41 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C3 0.0000000000 0.5257311122 0.8506508083 -0.8506508084 -0.4472135955 0.2763932023 0.5257311121 -0.7236067978 0.4472135955 42 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C5 0.8090169944 0.5877852523 0.0000000000 -0.2628655560 0.3618033989 0.8944271910 0.5257311121 -0.7236067978 0.4472135955 43 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C5 0.5000000000 -0.1624598482 -0.8506508083 0.6881909603 0.6708203932 0.2763932022 0.5257311121 -0.7236067978 0.4472135955 44 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C3 -0.5000000000 -0.6881909602 -0.5257311121 0.6881909602 0.0527864044 -0.7236067978 0.5257311121 -0.7236067978 0.4472135955 45 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C2 -0.8090169944 -0.2628655560 0.5257311121 -0.2628655561 -0.6381966011 -0.7236067977 0.5257311121 -0.7236067978 0.4472135955 46 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C3 0.0000000000 0.5257311122 0.8506508083 0.8506508084 0.4472135955 -0.2763932023 -0.5257311121 0.7236067978 -0.4472135955 47 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C5 -0.8090169944 -0.2628655560 0.5257311121 0.2628655561 0.6381966011 0.7236067977 -0.5257311121 0.7236067978 -0.4472135955 48 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C2 -0.5000000000 -0.6881909602 -0.5257311121 -0.6881909602 -0.0527864044 0.7236067978 -0.5257311121 0.7236067978 -0.4472135955 49 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C5 0.5000000000 -0.1624598482 -0.8506508083 -0.6881909603 -0.6708203932 -0.2763932022 -0.5257311121 0.7236067978 -0.4472135955 50 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C3 0.8090169944 0.5877852523 0.0000000000 0.2628655560 -0.3618033989 -0.8944271910 -0.5257311121 0.7236067978 -0.4472135955 51 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C5 0.5000000000 0.1624598481 0.8506508083 -0.6881909602 0.6708203933 0.2763932023 -0.5257311121 -0.7236067977 0.4472135955 52 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C5 0.8090169943 -0.5877852523 0.0000000000 0.2628655561 0.3618033989 0.8944271910 -0.5257311121 -0.7236067977 0.4472135955 53 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C3 -0.0000000001 -0.5257311121 -0.8506508083 0.8506508083 -0.4472135955 0.2763932022 -0.5257311121 -0.7236067977 0.4472135955 54 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C2 -0.8090169944 0.2628655561 -0.5257311121 0.2628655560 -0.6381966011 -0.7236067978 -0.5257311121 -0.7236067977 0.4472135955 55 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C3 -0.4999999999 0.6881909603 0.5257311121 -0.6881909603 0.0527864045 -0.7236067977 -0.5257311121 -0.7236067977 0.4472135955 56 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C5 0.5000000000 0.1624598481 0.8506508083 0.6881909602 -0.6708203933 -0.2763932023 0.5257311121 0.7236067977 -0.4472135955 57 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C2 -0.4999999999 0.6881909603 0.5257311121 0.6881909603 -0.0527864045 0.7236067977 0.5257311121 0.7236067977 -0.4472135955 58 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C5 -0.8090169944 0.2628655561 -0.5257311121 -0.2628655560 0.6381966011 0.7236067978 0.5257311121 0.7236067977 -0.4472135955 59 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C3 -0.0000000001 -0.5257311121 -0.8506508083 -0.8506508083 0.4472135955 -0.2763932022 0.5257311121 0.7236067977 -0.4472135955 60 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C3 0.8090169943 -0.5877852523 0.0000000000 -0.2628655561 -0.3618033989 -0.8944271910 0.5257311121 0.7236067977 -0.4472135955