TITL 2009src0082 in P2(1)/n CELL 0.71073 5.8119 12.9400 11.9303 90.000 95.045 90.000 ZERR 4.00 0.0002 0.0005 0.0004 0.000 0.002 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H O UNIT 36 56 12 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 HTAB O1 O2 EQIV_$1 -x+1, -y+2, -z HTAB O1 O2_$1 FMAP 2 PLAN 10 SIZE 0.02 0.08 0.14 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.005800 0.890200 FVAR 0.83371 MOLE 1 C1 1 0.219326 0.907198 -0.178625 11.00000 0.01874 0.01954 = 0.02020 0.00134 0.00060 -0.00281 C2 1 0.146943 0.895412 -0.058579 11.00000 0.01768 0.01717 = 0.01966 -0.00065 0.00157 0.00374 C3 1 -0.042609 0.819238 -0.042682 11.00000 0.01866 0.02009 = 0.01837 -0.00087 0.00273 -0.00166 AFIX 23 H3A 2 -0.187197 0.841872 -0.085760 11.00000 -1.20000 H3B 2 -0.070680 0.815633 0.037879 11.00000 -1.20000 AFIX 0 C4 1 0.028371 0.711377 -0.084118 11.00000 0.01929 0.01918 = 0.01990 -0.00069 0.00128 0.00106 C5 1 0.079371 0.719133 -0.208668 11.00000 0.02735 0.01856 = 0.02099 -0.00165 0.00099 0.00055 AFIX 23 H5A 2 0.131014 0.650947 -0.234533 11.00000 -1.20000 H5B 2 -0.064052 0.737992 -0.255107 11.00000 -1.20000 AFIX 0 C6 1 0.262781 0.798548 -0.224769 11.00000 0.02263 0.02791 = 0.01456 0.00157 -0.00014 0.00321 C7 1 0.022077 0.959688 -0.252617 11.00000 0.02904 0.02281 = 0.02138 0.00311 -0.00259 0.00047 AFIX 137 H7A 2 0.065698 0.965857 -0.329835 11.00000 -1.50000 H7B 2 -0.006299 1.028633 -0.222752 11.00000 -1.50000 H7C 2 -0.118551 0.917940 -0.252298 11.00000 -1.50000 AFIX 0 C8 1 -0.167132 0.634090 -0.074850 11.00000 0.02514 0.02123 = 0.03171 -0.00083 0.00272 -0.00482 AFIX 137 H8A 2 -0.119551 0.566098 -0.100668 11.00000 -1.50000 H8B 2 -0.304509 0.657215 -0.121654 11.00000 -1.50000 H8C 2 -0.202974 0.629289 0.003727 11.00000 -1.50000 AFIX 0 C9 1 0.241725 0.674218 -0.011108 11.00000 0.02217 0.02544 = 0.02365 0.00226 0.00230 0.00246 AFIX 137 H9A 2 0.288988 0.606452 -0.037703 11.00000 -1.50000 H9B 2 0.205032 0.668602 0.067280 11.00000 -1.50000 H9C 2 0.367911 0.723780 -0.016101 11.00000 -1.50000 AFIX 0 O1 3 0.419453 0.967630 -0.181023 11.00000 0.02776 0.03726 = 0.02339 0.00073 0.00181 -0.01414 AFIX 147 H1 2 0.460658 0.988953 -0.115833 11.00000 -1.50000 AFIX 0 O2 3 0.249876 0.943183 0.017650 11.00000 0.02515 0.02796 = 0.02291 -0.00612 0.00085 -0.00423 O6 3 0.437719 0.779524 -0.268871 11.00000 0.03184 0.03922 = 0.03069 0.00306 0.01480 0.00703 HKLF 4 REM 2009src0082 in P2(1)/n REM R1 = 0.0545 for 1631 Fo > 4sig(Fo) and 0.0737 for all 2059 data REM 113 parameters refined using 0 restraints END WGHT 0.0058 0.8902 REM Highest difference peak 0.319, deepest hole -0.220, 1-sigma level 0.052 Q1 1 0.1769 0.8986 -0.1210 11.00000 0.05 0.32 Q2 1 -0.0028 0.7630 -0.0653 11.00000 0.05 0.27 Q3 1 0.1509 0.7633 -0.2229 11.00000 0.05 0.25 Q4 1 0.0645 0.7252 -0.1376 11.00000 0.05 0.24 Q5 1 0.1133 0.9461 -0.2035 11.00000 0.05 0.23 Q6 1 0.2454 0.8526 -0.1936 11.00000 0.05 0.22 Q7 1 0.1199 0.6994 -0.0475 11.00000 0.05 0.18 Q8 1 0.0438 0.8660 -0.0500 11.00000 0.05 0.18 Q9 1 -0.2694 0.5992 -0.1439 11.00000 0.05 0.18 Q10 1 0.1779 0.6230 0.0860 11.00000 0.05 0.18