============ 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= 0.600 0.600 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 1.26954 3.39915 -0.60462 0.00000 0.00000 0.00000 C6 1 2.19195 2.52798 -1.00771 0.00000 0.00000 0.00000 C7 1 2.78048 2.15679 0.14130 0.00000 0.00000 0.00000 C8 1 2.01707 2.53224 1.32102 0.00000 0.00000 0.00000 C9 1 0.87433 3.26958 0.89579 0.00000 0.00000 0.00000 C2 1 0.00815 3.37084 -1.39691 0.00000 0.00000 0.00000 C3 1 0.00741 2.46076 -2.55875 0.00000 0.00000 0.00000 C4 1 1.04528 1.62566 -2.96151 0.00000 0.00000 0.00000 C5 1 2.17001 1.65986 -2.17359 0.00000 0.00000 0.00000 C10 1 -0.31067 3.07490 1.55694 0.00000 0.00000 0.00000 C11 1 -1.51299 3.00767 0.79513 0.00000 0.00000 0.00000 C12 1 -1.36174 3.22065 -0.54825 0.00000 0.00000 0.00000 C13 1 -2.07280 2.42505 -1.49116 0.00000 0.00000 0.00000 C14 1 -1.33296 2.00693 -2.58415 0.00000 0.00000 0.00000 C15 1 -1.60479 0.67658 -3.11338 0.00000 0.00000 0.00000 C16 1 -0.51282 -0.10446 -3.48543 0.00000 0.00000 0.00000 C17 1 0.79116 0.27867 -3.41761 0.00000 0.00000 0.00000 C18 1 1.91150 -0.44355 -2.93771 0.00000 0.00000 0.00000 C19 1 2.81541 0.36576 -2.05070 0.00000 0.00000 0.00000 C20 1 3.41478 -0.02054 -0.83217 0.00000 0.00000 0.00000 C21 1 3.37213 0.85728 0.31361 0.00000 0.00000 0.00000 C22 1 3.26301 -0.11328 1.40973 0.00000 0.00000 0.00000 C23 1 2.47794 0.32522 2.47489 0.00000 0.00000 0.00000 C24 1 1.92250 1.68369 2.39591 0.00000 0.00000 0.00000 C25 1 0.70390 1.53663 3.10801 0.00000 0.00000 0.00000 C26 1 -0.37271 2.20132 2.73366 0.00000 0.00000 0.00000 C27 1 -1.70244 1.71802 2.54989 0.00000 0.00000 0.00000 C28 1 -2.45014 2.17045 1.33473 0.00000 0.00000 0.00000 C29 1 -3.20473 1.38088 0.37612 0.00000 0.00000 0.00000 C30 1 -3.08037 1.47601 -0.95420 0.00000 0.00000 0.00000 C31 1 -3.22332 0.08419 -1.48246 0.00000 0.00000 0.00000 C32 1 -2.50619 -0.38690 -2.53577 0.00000 0.00000 0.00000 C33 1 -1.91307 -1.70809 -2.44145 0.00000 0.00000 0.00000 C34 1 -0.66835 -1.55966 -3.09161 0.00000 0.00000 0.00000 C35 1 0.45281 -2.27398 -2.69802 0.00000 0.00000 0.00000 C36 1 1.79738 -1.73988 -2.46949 0.00000 0.00000 0.00000 C37 1 2.50183 -2.15224 -1.25370 0.00000 0.00000 0.00000 C38 1 3.16699 -1.44256 -0.30819 0.00000 0.00000 0.00000 C39 1 2.96078 -1.47582 1.02605 0.00000 0.00000 0.00000 C40 1 2.05831 -2.42855 1.45921 0.00000 0.00000 0.00000 C41 1 1.24216 -1.96942 2.60001 0.00000 0.00000 0.00000 C42 1 1.56375 -0.67393 3.06454 0.00000 0.00000 0.00000 C43 1 0.51612 0.14823 3.50458 0.00000 0.00000 0.00000 C44 1 -0.82732 -0.26037 3.46099 0.00000 0.00000 0.00000 C45 1 -1.91347 0.40380 2.93866 0.00000 0.00000 0.00000 C46 1 -2.87187 -0.33639 2.06076 0.00000 0.00000 0.00000 C47 1 -3.39949 -0.01123 0.86461 0.00000 0.00000 0.00000 C48 1 -3.39012 -0.80707 -0.27921 0.00000 0.00000 0.00000 C49 1 -2.76749 -2.16436 -0.15319 0.00000 0.00000 0.00000 C50 1 -2.06887 -2.49986 -1.37559 0.00000 0.00000 0.00000 C51 1 -0.85623 -3.29873 -0.93070 0.00000 0.00000 0.00000 C52 1 0.26406 -3.10690 -1.58892 0.00000 0.00000 0.00000 C53 1 1.48297 -3.08613 -0.82159 0.00000 0.00000 0.00000 C54 1 1.36390 -3.20301 0.57658 0.00000 0.00000 0.00000 C55 1 0.15926 -3.27520 1.23282 0.00000 0.00000 0.00000 C56 1 -0.04104 -2.47257 2.57371 0.00000 0.00000 0.00000 C57 1 -1.05368 -1.61109 2.97726 0.00000 0.00000 0.00000 C58 1 -2.24713 -1.57583 2.19978 0.00000 0.00000 0.00000 C59 1 -2.23450 -2.53332 1.06544 0.00000 0.00000 0.00000 C60 1 -1.06555 -3.30979 0.53594 0.00000 0.00000 0.00000 SYMMETRIZATION OF GROUP NR. 1 PRINCIPAL INERTIA MOMENTS and DEGENERATION DEGREE 6016.92 5972.04 5941.54 3 ORTHOGONALIZATION MATRIX 0.554849 -0.315302 -0.769888 -0.610809 0.473910 -0.634288 0.564849 0.822189 0.070359 ATOM ORTHOGONAL COORDINATES VECTORS TO MAKE SYMMETRICAL THE GROUP C1 0.09813 1.21894 3.46930 -0.09813 0.00543 -0.16174 C6 1.19494 0.49834 3.24569 -0.03049 -0.11999 0.06186 C7 0.75392 -0.76585 3.35378 -0.03425 -0.22469 -0.04622 C8 -0.69629 -0.86990 3.31427 -0.02338 -0.12064 -0.00671 C9 -1.23544 0.44725 3.24510 0.07099 -0.06889 0.06246 C2 0.01716 2.47854 2.67778 -0.01716 -0.06773 -0.10348 C3 1.19818 2.78464 1.84737 -0.03373 0.00452 -0.02977 C4 2.34743 2.01040 1.71865 -0.05461 -0.04104 0.09894 C5 2.35409 0.83984 2.43751 -0.06127 -0.09486 0.13679 C10 -2.34057 0.65944 2.46221 0.04775 0.08555 0.11209 C11 -2.39996 1.84517 1.67421 0.10715 0.12419 0.14338 C12 -1.34894 2.70581 1.84023 0.18449 0.08336 -0.02264 C13 -0.76669 3.36116 0.71811 0.04702 0.04019 -0.12489 C14 0.61712 3.40438 0.71533 0.10255 -0.00303 -0.12211 C15 1.29321 3.27564 -0.56924 0.12383 -0.10088 -0.02398 C16 2.43179 2.47450 -0.62078 0.14970 -0.14576 0.02757 C17 2.98229 1.81656 0.43554 0.03020 -0.08104 0.15767 C18 3.46215 0.48558 0.50833 -0.00488 -0.11896 0.08488 C19 3.02561 -0.24561 1.74672 -0.01312 0.00005 0.07087 C20 2.54184 -1.56768 1.85340 0.03965 -0.00435 -0.03580 C21 1.35927 -1.85238 2.63166 0.05777 -0.09801 -0.05736 C22 0.76086 -2.94093 1.84916 -0.06349 0.00001 -0.03157 C23 -0.63305 -2.92922 1.84118 -0.06432 -0.01171 -0.02359 C24 -1.30876 -1.89606 2.63881 -0.10828 -0.05433 -0.06451 C25 -2.48677 -1.67310 1.87968 -0.09472 0.10107 -0.06208 C26 -3.00549 -0.46305 1.79172 -0.00700 0.21749 0.02588 C27 -3.44942 0.23669 0.63032 -0.00785 0.12994 -0.03710 C28 -3.07140 1.67857 0.49447 0.05891 0.05696 0.09875 C29 -2.50310 2.37332 -0.64839 -0.07839 -0.04458 0.05517 C30 -1.43990 3.18625 -0.59353 0.02286 -0.01149 0.00031 C31 -0.67367 2.94904 -1.85578 -0.02370 -0.00811 0.03819 C32 0.68369 2.95586 -1.91214 0.01368 -0.01493 0.09455 C33 1.35674 1.90762 -2.65674 0.06030 0.04277 0.08245 C34 2.50112 1.63007 -1.87738 0.08037 -0.05803 0.05978 C35 3.04541 0.35708 -1.80371 -0.03292 -0.11152 -0.01389 C36 3.44709 -0.35603 -0.58901 0.01018 -0.01060 -0.00420 C37 3.03195 -1.75290 -0.44460 -0.01946 0.01738 -0.14861 C38 2.44931 -2.42259 0.58113 0.13218 0.09385 0.01208 C39 1.31817 -3.15869 0.53119 0.09887 -0.01607 0.06203 C40 0.78435 -3.33371 -0.73143 -0.06468 -0.06765 0.13821 C41 -0.69155 -3.34121 -0.73467 -0.02812 -0.06014 0.14145 C42 -1.27922 -3.21834 0.54480 -0.13782 0.04357 0.04841 C43 -2.45850 -2.46792 0.65998 -0.12299 0.13918 -0.06677 C44 -3.04152 -1.81332 -0.43787 0.02903 0.07780 -0.15535 C45 -3.45145 -0.50383 -0.54207 -0.00582 0.13720 -0.05115 C46 -3.07394 0.28762 -1.75376 0.06146 -0.04206 -0.06384 C47 -2.54831 1.52270 -1.86860 -0.03317 0.04934 0.05101 C48 -1.41157 1.86534 -2.59812 -0.00547 0.08504 0.02382 C49 -0.73517 0.76186 -3.35350 0.01550 0.22868 0.04595 C50 0.69935 0.95150 -3.32075 0.02032 0.03904 0.01319 C51 1.28155 -0.44998 -3.26131 -0.11710 0.07163 -0.04625 C52 2.34941 -0.62585 -2.51710 -0.05660 -0.11914 -0.05720 C53 2.42842 -1.84723 -1.75753 -0.13560 -0.12213 -0.06006 C54 1.32277 -2.71673 -1.82251 -0.15832 -0.07243 0.00492 C55 0.17190 -2.43139 -2.51613 -0.17190 0.02058 -0.05816 C56 -1.22463 -2.77918 -1.87502 0.06018 -0.00998 0.05743 C57 -2.36881 -2.00835 -1.71031 0.07599 0.03899 -0.10728 C58 -2.44354 -0.76953 -2.41015 0.15072 0.02455 -0.16415 C59 -1.26132 -0.51151 -3.27006 0.09687 0.13316 -0.03749 C60 0.03975 -1.25764 -3.28545 -0.03975 0.03326 -0.02211 SYMMETRIZED ORTHOGONAL COORDINATES ATOMIC R.M.S. C1 1 0.00000 1.22438 3.30756 0.08648 0.10656 0.04718 * C6 1 1.16445 0.37835 3.30756 0.10481 0.08859 0.04718 C7 1 0.71967 -0.99054 3.30756 0.09390 0.10008 0.04718 C8 1 -0.71967 -0.99054 3.30756 0.09390 0.10008 0.04718 C9 1 -1.16445 0.37835 3.30756 0.10481 0.08859 0.04718 C2 1 0.00000 2.41081 2.57430 0.08648 0.08050 0.08426 C3 1 1.16445 2.78916 1.81759 0.10481 0.06404 0.07729 C4 1 2.29282 1.96936 1.81759 0.08109 0.09225 0.07729 C5 1 2.29282 0.74498 2.57430 0.08109 0.08592 0.08426 C10 1 -2.29282 0.74498 2.57430 0.08109 0.08592 0.08426 C11 1 -2.29282 1.96936 1.81759 0.08109 0.09225 0.07729 C12 1 -1.16445 2.78916 1.81759 0.10481 0.06404 0.07729 C13 1 -0.71967 3.40135 0.59322 0.09390 0.04265 0.10209 C14 1 0.71967 3.40135 0.59322 0.09390 0.04265 0.10209 C15 1 1.41704 3.17476 -0.59322 0.08446 0.05919 0.10209 C16 1 2.58149 2.32874 -0.59322 0.07527 0.07050 0.10209 C17 1 3.01249 1.73552 0.59322 0.05423 0.08772 0.10209 C18 1 3.45727 0.36663 0.59322 0.04510 0.09275 0.10209 C19 1 3.01249 -0.24556 1.81759 0.05423 0.11020 0.07729 C20 1 2.58149 -1.57203 1.81759 0.07527 0.09705 0.07729 C21 1 1.41704 -1.95039 2.57430 0.08446 0.08261 0.08426 C22 1 0.69737 -2.94093 1.81759 0.10745 0.05949 0.07729 C23 1 -0.69737 -2.94093 1.81759 0.10745 0.05949 0.07729 C24 1 -1.41704 -1.95039 2.57430 0.08446 0.08261 0.08426 C25 1 -2.58149 -1.57203 1.81759 0.07527 0.09705 0.07729 C26 1 -3.01249 -0.24556 1.81759 0.05423 0.11020 0.07729 C27 1 -3.45727 0.36663 0.59322 0.04510 0.09275 0.10209 C28 1 -3.01249 1.73552 0.59322 0.05423 0.08772 0.10209 C29 1 -2.58149 2.32874 -0.59322 0.07527 0.07050 0.10209 C30 1 -1.41704 3.17476 -0.59322 0.08446 0.05919 0.10209 C31 1 -0.69737 2.94093 -1.81759 0.10745 0.05949 0.07729 C32 1 0.69737 2.94093 -1.81759 0.10745 0.05949 0.07729 C33 1 1.41704 1.95039 -2.57430 0.08446 0.08261 0.08426 C34 1 2.58149 1.57203 -1.81759 0.07527 0.09705 0.07729 C35 1 3.01249 0.24556 -1.81759 0.05423 0.11020 0.07729 C36 1 3.45727 -0.36663 -0.59322 0.04510 0.09275 0.10209 C37 1 3.01249 -1.73552 -0.59322 0.05423 0.08772 0.10209 C38 1 2.58149 -2.32874 0.59322 0.07527 0.07050 0.10209 C39 1 1.41704 -3.17476 0.59322 0.08446 0.05919 0.10209 C40 1 0.71967 -3.40135 -0.59322 0.09390 0.04265 0.10209 C41 1 -0.71967 -3.40135 -0.59322 0.09390 0.04265 0.10209 C42 1 -1.41704 -3.17476 0.59322 0.08446 0.05919 0.10209 C43 1 -2.58149 -2.32874 0.59322 0.07527 0.07050 0.10209 C44 1 -3.01249 -1.73552 -0.59322 0.05423 0.08772 0.10209 C45 1 -3.45727 -0.36663 -0.59322 0.04510 0.09275 0.10209 C46 1 -3.01249 0.24556 -1.81759 0.05423 0.11020 0.07729 C47 1 -2.58149 1.57203 -1.81759 0.07527 0.09705 0.07729 C48 1 -1.41704 1.95039 -2.57430 0.08446 0.08261 0.08426 C49 1 -0.71967 0.99054 -3.30756 0.09390 0.10008 0.04718 C50 1 0.71967 0.99054 -3.30756 0.09390 0.10008 0.04718 C51 1 1.16445 -0.37835 -3.30756 0.10481 0.08859 0.04718 C52 1 2.29282 -0.74498 -2.57430 0.08109 0.08592 0.08426 C53 1 2.29282 -1.96936 -1.81759 0.08109 0.09225 0.07729 C54 1 1.16445 -2.78916 -1.81759 0.10481 0.06404 0.07729 C55 1 0.00000 -2.41081 -2.57430 0.08648 0.08050 0.08426 C56 1 -1.16445 -2.78916 -1.81759 0.10481 0.06404 0.07729 C57 1 -2.29282 -1.96936 -1.81759 0.08109 0.09225 0.07729 C58 1 -2.29282 -0.74498 -2.57430 0.08109 0.08592 0.08426 C59 1 -1.16445 -0.37835 -3.30756 0.10481 0.08859 0.04718 C60 1 0.00000 -1.22438 -3.30756 0.08648 0.10656 0.04718 * Atom defining the asymmetric unit for the found symmetry group. AVERAGE DIFFERENCE ON X,Y,Z,D 0.06495 0.07083 0.06700 0.13521 MAXIMUM DIFFERENCE ON X,Y,Z,D 0.18449 0.22868 0.16415 0.23376 DUE TO THE ATOMS C12 C49 C58 C49 Bond lengths and bond angles after symmetrization C1 -C6 1.4393 C1 -C9 1.4393 C1 -C2 1.3947 C6 -C1 -C9 108.000 C6 -C1 -C2 120.000 C9 -C1 -C2 120.000 Schoenflies symbol = Ih CSM = 2.1059 Molecular RMS = 0.1451 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 = 1.71 MAX. DIFF. (Angstrom)=0.2227 TYPE C5 0.3090169944 -0.9510565163 0.0000000000 0.9510565163 0.3090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 3 CSM = 1.71 MAX. DIFF. (Angstrom)=0.2227 TYPE C5 -0.8090169944 -0.5877852523 0.0000000000 0.5877852523 -0.8090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 4 CSM = 1.71 MAX. DIFF. (Angstrom)=0.2227 TYPE C5 -0.8090169944 0.5877852523 0.0000000000 -0.5877852523 -0.8090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 5 CSM = 1.71 MAX. DIFF. (Angstrom)=0.2227 TYPE C5 0.3090169944 0.9510565163 0.0000000000 -0.9510565163 0.3090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 6 CSM = 0.58 MAX. DIFF. (Angstrom)=0.1409 TYPE C2 1.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 7 CSM = 0.24 MAX. DIFF. (Angstrom)=0.1275 TYPE Ci -1.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 8 CSM = 1.91 MAX. DIFF. (Angstrom)=0.2386 TYPE C5 0.3090169944 -0.4253254042 0.8506508083 0.4253254042 0.8618033988 0.2763932023 -0.8506508083 0.2763932023 0.4472135955 9 CSM = 1.47 MAX. DIFF. (Angstrom)=0.1970 TYPE C2 0.3090169944 0.9510565163 0.0000000000 0.9510565163 -0.3090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 10 CSM = 1.75 MAX. DIFF. (Angstrom)=0.2237 TYPE S10 -0.3090169944 0.9510565163 0.0000000000 -0.9510565163 -0.3090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 11 CSM = 1.38 MAX. DIFF. (Angstrom)=0.1984 TYPE C3 -0.3090169944 -0.9510565163 0.0000000000 0.4253254042 -0.1381966012 0.8944271910 -0.8506508083 0.2763932023 0.4472135955 12 CSM = 1.42 MAX. DIFF. (Angstrom)=0.2002 TYPE C2 -0.8090169944 0.5877852523 0.0000000000 0.5877852523 0.8090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 13 CSM = 1.75 MAX. DIFF. (Angstrom)=0.2237 TYPE S10 0.8090169944 0.5877852523 0.0000000000 -0.5877852523 0.8090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 14 CSM = 1.07 MAX. DIFF. (Angstrom)=0.1601 TYPE C2 -0.5000000000 -0.1624598481 -0.8506508083 -0.1624598482 -0.9472135955 0.2763932022 -0.8506508083 0.2763932023 0.4472135955 15 CSM = 1.16 MAX. DIFF. (Angstrom)=0.1687 TYPE C2 -0.8090169944 -0.5877852523 0.0000000000 -0.5877852523 0.8090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 16 CSM = 1.75 MAX. DIFF. (Angstrom)=0.2237 TYPE S10 0.8090169944 -0.5877852523 0.0000000000 0.5877852523 0.8090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 17 CSM = 0.39 MAX. DIFF. (Angstrom)=0.1749 TYPE C3 0.0000000000 0.8506508084 -0.5257311121 -0.5257311122 -0.4472135955 -0.7236067978 -0.8506508083 0.2763932023 0.4472135955 18 CSM = 1.39 MAX. DIFF. (Angstrom)=0.1804 TYPE C2 0.3090169944 -0.9510565163 0.0000000000 -0.9510565163 -0.3090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 19 CSM = 1.75 MAX. DIFF. (Angstrom)=0.2237 TYPE S10 -0.3090169944 -0.9510565163 0.0000000000 0.9510565163 -0.3090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 20 CSM = 1.94 MAX. DIFF. (Angstrom)=0.2266 TYPE C5 0.5000000000 0.6881909602 0.5257311121 -0.1624598481 0.6708203933 -0.7236067977 -0.8506508083 0.2763932023 0.4472135955 21 CSM = 0.56 MAX. DIFF. (Angstrom)=0.1720 TYPE Cs -1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 22 CSM = 1.52 MAX. DIFF. (Angstrom)=0.2023 TYPE Cs -0.3090169944 -0.9510565163 0.0000000000 -0.9510565163 0.3090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 23 CSM = 1.41 MAX. DIFF. (Angstrom)=0.2016 TYPE Cs 0.8090169944 -0.5877852523 0.0000000000 -0.5877852523 -0.8090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 24 CSM = 1.14 MAX. DIFF. (Angstrom)=0.1831 TYPE Cs 0.8090169944 0.5877852523 0.0000000000 0.5877852523 -0.8090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 25 CSM = 1.37 MAX. DIFF. (Angstrom)=0.1858 TYPE Cs -0.3090169944 0.9510565163 0.0000000000 0.9510565163 0.3090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 26 CSM = 1.18 MAX. DIFF. (Angstrom)=0.1755 TYPE C2 0.3090169944 -0.4253254042 0.8506508083 -0.4253254042 -0.8618033988 -0.2763932023 0.8506508083 -0.2763932023 -0.4472135955 27 CSM = 2.03 MAX. DIFF. (Angstrom)=0.2469 TYPE C5 0.5000000000 0.6881909602 0.5257311121 0.1624598481 -0.6708203933 0.7236067977 0.8506508083 -0.2763932023 -0.4472135955 28 CSM = 0.71 MAX. DIFF. (Angstrom)=0.1636 TYPE C3 0.0000000000 0.8506508084 -0.5257311121 0.5257311122 0.4472135955 0.7236067978 0.8506508083 -0.2763932023 -0.4472135955 29 CSM = 1.81 MAX. DIFF. (Angstrom)=0.2397 TYPE C3 -0.5000000000 -0.1624598481 -0.8506508083 0.1624598482 0.9472135955 -0.2763932022 0.8506508083 -0.2763932023 -0.4472135955 30 CSM = 1.99 MAX. DIFF. (Angstrom)=0.2402 TYPE C5 -0.3090169944 -0.9510565163 0.0000000000 -0.4253254042 0.1381966012 -0.8944271910 0.8506508083 -0.2763932023 -0.4472135955 31 CSM = 1.96 MAX. DIFF. (Angstrom)=0.2285 TYPE S10 -0.3090169944 0.4253254042 -0.8506508083 -0.4253254042 -0.8618033988 -0.2763932023 0.8506508083 -0.2763932023 -0.4472135955 32 CSM = 1.46 MAX. DIFF. (Angstrom)=0.2058 TYPE S6 0.3090169944 0.9510565163 0.0000000000 -0.4253254042 0.1381966012 -0.8944271910 0.8506508083 -0.2763932023 -0.4472135955 33 CSM = 1.03 MAX. DIFF. (Angstrom)=0.1551 TYPE Cs 0.5000000000 0.1624598481 0.8506508083 0.1624598482 0.9472135955 -0.2763932022 0.8506508083 -0.2763932023 -0.4472135955 34 CSM = 0.45 MAX. DIFF. (Angstrom)=0.1935 TYPE S6 0.0000000000 -0.8506508084 0.5257311121 0.5257311122 0.4472135955 0.7236067978 0.8506508083 -0.2763932023 -0.4472135955 35 CSM = 1.99 MAX. DIFF. (Angstrom)=0.2472 TYPE S10 -0.5000000000 -0.6881909602 -0.5257311121 0.1624598481 -0.6708203933 0.7236067977 0.8506508083 -0.2763932023 -0.4472135955 36 CSM = 1.22 MAX. DIFF. (Angstrom)=0.1768 TYPE Cs -0.3090169944 0.4253254042 -0.8506508083 0.4253254042 0.8618033988 0.2763932023 -0.8506508083 0.2763932023 0.4472135955 37 CSM = 2.07 MAX. DIFF. (Angstrom)=0.2421 TYPE S10 -0.5000000000 -0.6881909602 -0.5257311121 -0.1624598481 0.6708203933 -0.7236067977 -0.8506508083 0.2763932023 0.4472135955 38 CSM = 0.77 MAX. DIFF. (Angstrom)=0.1958 TYPE S6 0.0000000000 -0.8506508084 0.5257311121 -0.5257311122 -0.4472135955 -0.7236067978 -0.8506508083 0.2763932023 0.4472135955 39 CSM = 1.91 MAX. DIFF. (Angstrom)=0.2416 TYPE S6 0.5000000000 0.1624598481 0.8506508083 -0.1624598482 -0.9472135955 0.2763932022 -0.8506508083 0.2763932023 0.4472135955 40 CSM = 2.03 MAX. DIFF. (Angstrom)=0.2348 TYPE S10 0.3090169944 0.9510565163 0.0000000000 0.4253254042 -0.1381966012 0.8944271910 -0.8506508083 0.2763932023 0.4472135955 41 CSM = 1.59 MAX. DIFF. (Angstrom)=0.2642 TYPE C3 -0.3090169944 -0.4253254042 0.8506508083 0.9510565163 -0.1381966012 0.2763932023 0.0000000000 0.8944271910 0.4472135955 42 CSM = 0.31 MAX. DIFF. (Angstrom)=0.1163 TYPE C2 -1.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.4472135955 0.8944271910 0.0000000000 0.8944271910 0.4472135955 43 CSM = 1.38 MAX. DIFF. (Angstrom)=0.1984 TYPE C3 -0.3090169943 0.4253254042 -0.8506508083 -0.9510565163 -0.1381966011 0.2763932022 0.0000000000 0.8944271910 0.4472135955 44 CSM = 1.82 MAX. DIFF. (Angstrom)=0.2296 TYPE C5 0.8090169944 0.2628655560 -0.5257311121 -0.5877852523 0.3618033989 -0.7236067978 0.0000000000 0.8944271910 0.4472135955 45 CSM = 2.03 MAX. DIFF. (Angstrom)=0.2469 TYPE C5 0.8090169943 -0.2628655561 0.5257311121 0.5877852523 0.3618033989 -0.7236067977 0.0000000000 0.8944271910 0.4472135955 46 CSM = 1.99 MAX. DIFF. (Angstrom)=0.2402 TYPE C5 -0.3090169944 -0.4253254042 0.8506508083 -0.9510565163 0.1381966012 -0.2763932023 0.0000000000 -0.8944271910 -0.4472135955 47 CSM = 1.88 MAX. DIFF. (Angstrom)=0.2477 TYPE C3 0.8090169943 -0.2628655561 0.5257311121 -0.5877852523 -0.3618033989 0.7236067977 0.0000000000 -0.8944271910 -0.4472135955 48 CSM = 1.55 MAX. DIFF. (Angstrom)=0.2205 TYPE C3 0.8090169944 0.2628655560 -0.5257311121 0.5877852523 -0.3618033989 0.7236067978 0.0000000000 -0.8944271910 -0.4472135955 49 CSM = 1.94 MAX. DIFF. (Angstrom)=0.2266 TYPE C5 -0.3090169943 0.4253254042 -0.8506508083 0.9510565163 0.1381966011 -0.2763932022 0.0000000000 -0.8944271910 -0.4472135955 50 CSM = 0.60 MAX. DIFF. (Angstrom)=0.1632 TYPE C2 -1.0000000000 0.0000000000 0.0000000000 0.0000000000 0.4472135955 -0.8944271910 0.0000000000 -0.8944271910 -0.4472135955 51 CSM = 1.65 MAX. DIFF. (Angstrom)=0.2671 TYPE S6 0.3090169944 0.4253254042 -0.8506508083 -0.9510565163 0.1381966012 -0.2763932023 0.0000000000 -0.8944271910 -0.4472135955 52 CSM = 0.27 MAX. DIFF. (Angstrom)=0.0967 TYPE Cs 1.0000000000 0.0000000000 0.0000000000 0.0000000000 0.4472135955 -0.8944271910 0.0000000000 -0.8944271910 -0.4472135955 53 CSM = 1.46 MAX. DIFF. (Angstrom)=0.2058 TYPE S6 0.3090169943 -0.4253254042 0.8506508083 0.9510565163 0.1381966011 -0.2763932022 0.0000000000 -0.8944271910 -0.4472135955 54 CSM = 1.87 MAX. DIFF. (Angstrom)=0.2212 TYPE S10 -0.8090169944 -0.2628655560 0.5257311121 0.5877852523 -0.3618033989 0.7236067978 0.0000000000 -0.8944271910 -0.4472135955 55 CSM = 2.07 MAX. DIFF. (Angstrom)=0.2421 TYPE S10 -0.8090169943 0.2628655561 -0.5257311121 -0.5877852523 -0.3618033989 0.7236067977 0.0000000000 -0.8944271910 -0.4472135955 56 CSM = 2.03 MAX. DIFF. (Angstrom)=0.2348 TYPE S10 0.3090169944 0.4253254042 -0.8506508083 0.9510565163 -0.1381966012 0.2763932023 0.0000000000 0.8944271910 0.4472135955 57 CSM = 1.92 MAX. DIFF. (Angstrom)=0.2474 TYPE S6 -0.8090169943 0.2628655561 -0.5257311121 0.5877852523 0.3618033989 -0.7236067977 0.0000000000 0.8944271910 0.4472135955 58 CSM = 1.61 MAX. DIFF. (Angstrom)=0.2259 TYPE S6 -0.8090169944 -0.2628655560 0.5257311121 -0.5877852523 0.3618033989 -0.7236067978 0.0000000000 0.8944271910 0.4472135955 59 CSM = 1.99 MAX. DIFF. (Angstrom)=0.2472 TYPE S10 0.3090169943 -0.4253254042 0.8506508083 -0.9510565163 -0.1381966011 0.2763932022 0.0000000000 0.8944271910 0.4472135955 60 CSM = 0.56 MAX. DIFF. (Angstrom)=0.1458 TYPE Cs 1.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.4472135955 0.8944271910 0.0000000000 0.8944271910 0.4472135955 61 CSM = 1.37 MAX. DIFF. (Angstrom)=0.1848 TYPE C2 -0.5000000000 0.1624598482 0.8506508083 0.1624598481 -0.9472135955 0.2763932023 0.8506508083 0.2763932022 0.4472135955 62 CSM = 1.59 MAX. DIFF. (Angstrom)=0.2642 TYPE C3 -0.3090169943 0.9510565163 0.0000000000 -0.4253254042 -0.1381966011 0.8944271910 0.8506508083 0.2763932022 0.4472135955 63 CSM = 1.91 MAX. DIFF. (Angstrom)=0.2386 TYPE C5 0.3090169944 0.4253254041 -0.8506508083 -0.4253254041 0.8618033989 0.2763932022 0.8506508083 0.2763932022 0.4472135955 64 CSM = 1.99 MAX. DIFF. (Angstrom)=0.2402 TYPE C5 0.5000000000 -0.6881909603 -0.5257311121 0.1624598482 0.6708203932 -0.7236067978 0.8506508083 0.2763932022 0.4472135955 65 CSM = 0.61 MAX. DIFF. (Angstrom)=0.1595 TYPE C3 -0.0000000001 -0.8506508083 0.5257311121 0.5257311121 -0.4472135955 -0.7236067977 0.8506508083 0.2763932022 0.4472135955 66 CSM = 1.81 MAX. DIFF. (Angstrom)=0.2397 TYPE C3 -0.5000000000 0.1624598482 0.8506508083 -0.1624598481 0.9472135955 -0.2763932023 -0.8506508083 -0.2763932022 -0.4472135955 67 CSM = 0.57 MAX. DIFF. (Angstrom)=0.1299 TYPE C3 -0.0000000001 -0.8506508083 0.5257311121 -0.5257311121 0.4472135955 0.7236067977 -0.8506508083 -0.2763932022 -0.4472135955 68 CSM = 1.82 MAX. DIFF. (Angstrom)=0.2296 TYPE C5 0.5000000000 -0.6881909603 -0.5257311121 -0.1624598482 -0.6708203932 0.7236067978 -0.8506508083 -0.2763932022 -0.4472135955 69 CSM = 1.27 MAX. DIFF. (Angstrom)=0.1752 TYPE C2 0.3090169944 0.4253254041 -0.8506508083 0.4253254041 -0.8618033989 -0.2763932022 -0.8506508083 -0.2763932022 -0.4472135955 70 CSM = 1.94 MAX. DIFF. (Angstrom)=0.2266 TYPE C5 -0.3090169943 0.9510565163 0.0000000000 0.4253254042 0.1381966011 -0.8944271910 -0.8506508083 -0.2763932022 -0.4472135955 71 CSM = 1.35 MAX. DIFF. (Angstrom)=0.1725 TYPE Cs 0.5000000000 -0.1624598482 -0.8506508083 -0.1624598481 0.9472135955 -0.2763932023 -0.8506508083 -0.2763932022 -0.4472135955 72 CSM = 1.65 MAX. DIFF. (Angstrom)=0.2671 TYPE S6 0.3090169943 -0.9510565163 0.0000000000 0.4253254042 0.1381966011 -0.8944271910 -0.8506508083 -0.2763932022 -0.4472135955 73 CSM = 1.96 MAX. DIFF. (Angstrom)=0.2285 TYPE S10 -0.3090169944 -0.4253254041 0.8506508083 0.4253254041 -0.8618033989 -0.2763932022 -0.8506508083 -0.2763932022 -0.4472135955 74 CSM = 2.03 MAX. DIFF. (Angstrom)=0.2348 TYPE S10 -0.5000000000 0.6881909603 0.5257311121 -0.1624598482 -0.6708203932 0.7236067978 -0.8506508083 -0.2763932022 -0.4472135955 75 CSM = 0.69 MAX. DIFF. (Angstrom)=0.1793 TYPE S6 0.0000000001 0.8506508083 -0.5257311121 -0.5257311121 0.4472135955 0.7236067977 -0.8506508083 -0.2763932022 -0.4472135955 76 CSM = 1.91 MAX. DIFF. (Angstrom)=0.2416 TYPE S6 0.5000000000 -0.1624598482 -0.8506508083 0.1624598481 -0.9472135955 0.2763932023 0.8506508083 0.2763932022 0.4472135955 77 CSM = 0.68 MAX. DIFF. (Angstrom)=0.1917 TYPE S6 0.0000000001 0.8506508083 -0.5257311121 0.5257311121 -0.4472135955 -0.7236067977 0.8506508083 0.2763932022 0.4472135955 78 CSM = 1.87 MAX. DIFF. (Angstrom)=0.2212 TYPE S10 -0.5000000000 0.6881909603 0.5257311121 0.1624598482 0.6708203932 -0.7236067978 0.8506508083 0.2763932022 0.4472135955 79 CSM = 1.26 MAX. DIFF. (Angstrom)=0.1908 TYPE Cs -0.3090169944 -0.4253254041 0.8506508083 -0.4253254041 0.8618033989 0.2763932022 0.8506508083 0.2763932022 0.4472135955 80 CSM = 1.99 MAX. DIFF. (Angstrom)=0.2472 TYPE S10 0.3090169943 -0.9510565163 0.0000000000 -0.4253254042 -0.1381966011 0.8944271910 0.8506508083 0.2763932022 0.4472135955 81 CSM = 0.61 MAX. DIFF. (Angstrom)=0.1595 TYPE C3 0.0000000000 0.5257311122 0.8506508083 -0.8506508084 -0.4472135955 0.2763932023 0.5257311121 -0.7236067978 0.4472135955 82 CSM = 2.03 MAX. DIFF. (Angstrom)=0.2469 TYPE C5 0.8090169944 0.5877852523 0.0000000000 -0.2628655560 0.3618033989 0.8944271910 0.5257311121 -0.7236067978 0.4472135955 83 CSM = 1.94 MAX. DIFF. (Angstrom)=0.2266 TYPE C5 0.5000000000 -0.1624598482 -0.8506508083 0.6881909603 0.6708203932 0.2763932022 0.5257311121 -0.7236067978 0.4472135955 84 CSM = 1.48 MAX. DIFF. (Angstrom)=0.2247 TYPE C3 -0.5000000000 -0.6881909602 -0.5257311121 0.6881909602 0.0527864044 -0.7236067978 0.5257311121 -0.7236067978 0.4472135955 85 CSM = 1.26 MAX. DIFF. (Angstrom)=0.1845 TYPE C2 -0.8090169944 -0.2628655560 0.5257311121 -0.2628655561 -0.6381966011 -0.7236067977 0.5257311121 -0.7236067978 0.4472135955 86 CSM = 0.71 MAX. DIFF. (Angstrom)=0.1636 TYPE C3 0.0000000000 0.5257311122 0.8506508083 0.8506508084 0.4472135955 -0.2763932023 -0.5257311121 0.7236067978 -0.4472135955 87 CSM = 1.91 MAX. DIFF. (Angstrom)=0.2386 TYPE C5 -0.8090169944 -0.2628655560 0.5257311121 0.2628655561 0.6381966011 0.7236067977 -0.5257311121 0.7236067978 -0.4472135955 88 CSM = 1.22 MAX. DIFF. (Angstrom)=0.2029 TYPE C2 -0.5000000000 -0.6881909602 -0.5257311121 -0.6881909602 -0.0527864044 0.7236067978 -0.5257311121 0.7236067978 -0.4472135955 89 CSM = 1.82 MAX. DIFF. (Angstrom)=0.2296 TYPE C5 0.5000000000 -0.1624598482 -0.8506508083 -0.6881909603 -0.6708203932 -0.2763932022 -0.5257311121 0.7236067978 -0.4472135955 90 CSM = 1.55 MAX. DIFF. (Angstrom)=0.2205 TYPE C3 0.8090169944 0.5877852523 0.0000000000 0.2628655560 -0.3618033989 -0.8944271910 -0.5257311121 0.7236067978 -0.4472135955 91 CSM = 0.69 MAX. DIFF. (Angstrom)=0.1793 TYPE S6 0.0000000000 -0.5257311122 -0.8506508083 0.8506508084 0.4472135955 -0.2763932023 -0.5257311121 0.7236067978 -0.4472135955 92 CSM = 2.07 MAX. DIFF. (Angstrom)=0.2421 TYPE S10 -0.8090169944 -0.5877852523 0.0000000000 0.2628655560 -0.3618033989 -0.8944271910 -0.5257311121 0.7236067978 -0.4472135955 93 CSM = 1.99 MAX. DIFF. (Angstrom)=0.2472 TYPE S10 -0.5000000000 0.1624598482 0.8506508083 -0.6881909603 -0.6708203932 -0.2763932022 -0.5257311121 0.7236067978 -0.4472135955 94 CSM = 1.59 MAX. DIFF. (Angstrom)=0.2503 TYPE S6 0.5000000000 0.6881909602 0.5257311121 -0.6881909602 -0.0527864044 0.7236067978 -0.5257311121 0.7236067978 -0.4472135955 95 CSM = 1.24 MAX. DIFF. (Angstrom)=0.1813 TYPE Cs 0.8090169944 0.2628655560 -0.5257311121 0.2628655561 0.6381966011 0.7236067977 -0.5257311121 0.7236067978 -0.4472135955 96 CSM = 0.77 MAX. DIFF. (Angstrom)=0.1958 TYPE S6 0.0000000000 -0.5257311122 -0.8506508083 -0.8506508084 -0.4472135955 0.2763932023 0.5257311121 -0.7236067978 0.4472135955 97 CSM = 1.96 MAX. DIFF. (Angstrom)=0.2285 TYPE S10 0.8090169944 0.2628655560 -0.5257311121 -0.2628655561 -0.6381966011 -0.7236067977 0.5257311121 -0.7236067978 0.4472135955 98 CSM = 1.24 MAX. DIFF. (Angstrom)=0.1972 TYPE Cs 0.5000000000 0.6881909602 0.5257311121 0.6881909602 0.0527864044 -0.7236067978 0.5257311121 -0.7236067978 0.4472135955 99 CSM = 1.87 MAX. DIFF. (Angstrom)=0.2212 TYPE S10 -0.5000000000 0.1624598482 0.8506508083 0.6881909603 0.6708203932 0.2763932022 0.5257311121 -0.7236067978 0.4472135955 100 CSM = 1.61 MAX. DIFF. (Angstrom)=0.2259 TYPE S6 -0.8090169944 -0.5877852523 0.0000000000 -0.2628655560 0.3618033989 0.8944271910 0.5257311121 -0.7236067978 0.4472135955 101 CSM = 1.99 MAX. DIFF. (Angstrom)=0.2402 TYPE C5 0.5000000000 0.1624598481 0.8506508083 -0.6881909602 0.6708203933 0.2763932023 -0.5257311121 -0.7236067977 0.4472135955 102 CSM = 1.82 MAX. DIFF. (Angstrom)=0.2296 TYPE C5 0.8090169943 -0.5877852523 0.0000000000 0.2628655561 0.3618033989 0.8944271910 -0.5257311121 -0.7236067977 0.4472135955 103 CSM = 0.39 MAX. DIFF. (Angstrom)=0.1749 TYPE C3 -0.0000000001 -0.5257311121 -0.8506508083 0.8506508083 -0.4472135955 0.2763932022 -0.5257311121 -0.7236067977 0.4472135955 104 CSM = 1.29 MAX. DIFF. (Angstrom)=0.2009 TYPE C2 -0.8090169944 0.2628655561 -0.5257311121 0.2628655560 -0.6381966011 -0.7236067978 -0.5257311121 -0.7236067977 0.4472135955 105 CSM = 1.48 MAX. DIFF. (Angstrom)=0.2247 TYPE C3 -0.4999999999 0.6881909603 0.5257311121 -0.6881909603 0.0527864045 -0.7236067977 -0.5257311121 -0.7236067977 0.4472135955 106 CSM = 2.03 MAX. DIFF. (Angstrom)=0.2469 TYPE C5 0.5000000000 0.1624598481 0.8506508083 0.6881909602 -0.6708203933 -0.2763932023 0.5257311121 0.7236067977 -0.4472135955 107 CSM = 1.13 MAX. DIFF. (Angstrom)=0.1619 TYPE C2 -0.4999999999 0.6881909603 0.5257311121 0.6881909603 -0.0527864045 0.7236067977 0.5257311121 0.7236067977 -0.4472135955 108 CSM = 1.91 MAX. DIFF. (Angstrom)=0.2386 TYPE C5 -0.8090169944 0.2628655561 -0.5257311121 -0.2628655560 0.6381966011 0.7236067978 0.5257311121 0.7236067977 -0.4472135955 109 CSM = 0.57 MAX. DIFF. (Angstrom)=0.1299 TYPE C3 -0.0000000001 -0.5257311121 -0.8506508083 -0.8506508083 0.4472135955 -0.2763932022 0.5257311121 0.7236067977 -0.4472135955 110 CSM = 1.88 MAX. DIFF. (Angstrom)=0.2477 TYPE C3 0.8090169943 -0.5877852523 0.0000000000 -0.2628655561 -0.3618033989 -0.8944271910 0.5257311121 0.7236067977 -0.4472135955 111 CSM = 2.03 MAX. DIFF. (Angstrom)=0.2348 TYPE S10 -0.5000000000 -0.1624598481 -0.8506508083 0.6881909602 -0.6708203933 -0.2763932023 0.5257311121 0.7236067977 -0.4472135955 112 CSM = 1.87 MAX. DIFF. (Angstrom)=0.2212 TYPE S10 -0.8090169943 0.5877852523 0.0000000000 -0.2628655561 -0.3618033989 -0.8944271910 0.5257311121 0.7236067977 -0.4472135955 113 CSM = 0.45 MAX. DIFF. (Angstrom)=0.1935 TYPE S6 0.0000000001 0.5257311121 0.8506508083 -0.8506508083 0.4472135955 -0.2763932022 0.5257311121 0.7236067977 -0.4472135955 114 CSM = 1.29 MAX. DIFF. (Angstrom)=0.1975 TYPE Cs 0.8090169944 -0.2628655561 0.5257311121 -0.2628655560 0.6381966011 0.7236067978 0.5257311121 0.7236067977 -0.4472135955 115 CSM = 1.59 MAX. DIFF. (Angstrom)=0.2503 TYPE S6 0.4999999999 -0.6881909603 -0.5257311121 0.6881909603 -0.0527864045 0.7236067977 0.5257311121 0.7236067977 -0.4472135955 116 CSM = 2.07 MAX. DIFF. (Angstrom)=0.2421 TYPE S10 -0.5000000000 -0.1624598481 -0.8506508083 -0.6881909602 0.6708203933 0.2763932023 -0.5257311121 -0.7236067977 0.4472135955 117 CSM = 1.14 MAX. DIFF. (Angstrom)=0.1729 TYPE Cs 0.4999999999 -0.6881909603 -0.5257311121 -0.6881909603 0.0527864045 -0.7236067977 -0.5257311121 -0.7236067977 0.4472135955 118 CSM = 1.96 MAX. DIFF. (Angstrom)=0.2285 TYPE S10 0.8090169944 -0.2628655561 0.5257311121 0.2628655560 -0.6381966011 -0.7236067978 -0.5257311121 -0.7236067977 0.4472135955 119 CSM = 0.68 MAX. DIFF. (Angstrom)=0.1917 TYPE S6 0.0000000001 0.5257311121 0.8506508083 0.8506508083 -0.4472135955 0.2763932022 -0.5257311121 -0.7236067977 0.4472135955 120 CSM = 1.92 MAX. DIFF. (Angstrom)=0.2474 TYPE S6 -0.8090169943 0.5877852523 0.0000000000 0.2628655561 0.3618033989 0.8944271910 -0.5257311121 -0.7236067977 0.4472135955