TITL 07skc0027pna21 in Pna2(1) CELL 0.71073 11.4966 18.7024 3.9535 90.000 90.000 90.000 ZERR 4.00 0.0019 0.0027 0.0005 0.000 0.000 0.000 LATT -1 SYMM - X, - Y, 1/2 + Z SYMM 1/2 + X, 1/2 - Y, Z SYMM 1/2 - X, 1/2 + Y, 1/2 + Z SFAC C H N O UNIT 28 40 8 16 MERG 4 OMIT -3.00 55.00 SHEL 7 0.77 HTAB O1B O3A HTAB N21 O1A EQIV_$1 -x+3/2, y-1/2, z-3/2 HTAB N23 O3B_$1 FMAP 2 PLAN 10 SIZE 0.01 0.04 0.19 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.000000 1.863100 FVAR 0.89721 MOLE 1 C1 1 0.867199 0.349990 0.278658 11.00000 0.03193 0.02466 = 0.02787 -0.00517 0.00348 -0.00719 C2 1 0.905002 0.416273 0.473079 11.00000 0.02655 0.02223 = 0.02572 0.00062 0.00502 -0.00003 AFIX 23 H2A 2 0.947600 0.400252 0.677082 11.00000 -1.20000 H2B 2 0.960993 0.442831 0.330211 11.00000 -1.20000 AFIX 0 C3 1 0.811794 0.468130 0.585097 11.00000 0.03176 0.02129 = 0.03028 0.00529 0.00624 0.00332 O1A 4 0.940019 0.304327 0.207139 11.00000 0.03366 0.02372 = 0.04508 -0.00739 0.00255 0.00253 O1B 4 0.759406 0.345661 0.196280 11.00000 0.02949 0.02584 = 0.05661 -0.01277 -0.00550 0.00079 AFIX 147 H1 2 0.724435 0.382686 0.260506 11.00000 -1.50000 AFIX 0 O3A 4 0.706812 0.455128 0.482954 11.00000 0.02047 0.03179 = 0.04494 -0.00646 0.00013 -0.00017 O3B 4 0.838260 0.520021 0.759954 11.00000 0.03488 0.02860 = 0.05033 -0.01783 -0.00122 0.00203 MOLE 2 C22 1 0.805974 0.160179 -0.285960 11.00000 0.02921 0.02250 = 0.02881 0.00226 -0.00058 -0.00516 C24 1 0.947762 0.086918 -0.433681 11.00000 0.03558 0.02134 = 0.03424 -0.00107 0.00370 -0.00004 AFIX 43 H24 2 0.988371 0.047615 -0.529738 11.00000 -1.20000 AFIX 0 C25 1 0.994205 0.140557 -0.255926 11.00000 0.02348 0.02711 = 0.02876 0.00180 -0.00160 0.00168 AFIX 43 H25 2 1.074087 0.146429 -0.201067 11.00000 -1.20000 AFIX 0 C26 1 0.690032 0.191625 -0.238826 11.00000 0.03372 0.02822 = 0.04464 0.00016 -0.00413 0.00471 AFIX 137 H26A 2 0.697761 0.239269 -0.138114 11.00000 -1.50000 H26B 2 0.643995 0.161040 -0.088530 11.00000 -1.50000 H26C 2 0.650983 0.195548 -0.458385 11.00000 -1.50000 AFIX 0 N21 3 0.904844 0.185665 -0.167211 11.00000 0.02487 0.02224 = 0.02759 -0.00681 -0.00012 -0.00180 AFIX 43 H21 2 0.912427 0.225339 -0.049590 11.00000 -1.20000 AFIX 0 N23 3 0.829939 0.099403 -0.451234 11.00000 0.02805 0.01863 = 0.03328 -0.00330 -0.00400 -0.00482 AFIX 43 H23 2 0.778771 0.071981 -0.554081 11.00000 -1.20000 HKLF 4 REM 07skc0027pna21 in Pna2(1) REM R1 = 0.0802 for 779 Fo > 4sig(Fo) and 0.1277 for all 1107 data REM 120 parameters refined using 1 restraints END WGHT 0.0000 1.8664 REM Highest difference peak 0.335, deepest hole -0.340, 1-sigma level 0.077 Q1 1 0.7589 0.2939 0.2656 11.00000 0.05 0.33 Q2 1 0.7765 0.5282 0.6007 11.00000 0.05 0.29 Q3 1 0.7025 0.4267 0.2139 11.00000 0.05 0.29 Q4 1 0.8256 0.2033 -0.2641 11.00000 0.05 0.26 Q5 1 0.8767 0.2738 -0.0840 11.00000 0.05 0.25 Q6 1 1.0300 0.0310 -0.2872 11.00000 0.05 0.25 Q7 1 0.8545 0.5688 0.7431 11.00000 0.05 0.24 Q8 1 0.6672 0.0747 -0.2789 11.00000 0.05 0.24 Q9 1 1.0508 0.0183 -0.3078 11.00000 0.05 0.24 Q10 1 1.0421 0.1179 -0.0382 11.00000 0.05 0.24