TITL 2009skc0160p21c in P2(1)/c CELL 0.71073 12.1273 11.4724 11.5592 90.000 90.735 90.000 ZERR 8.00 0.0003 0.0004 0.0004 0.000 0.002 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H O UNIT 56 128 16 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 HTAB O2 O22 EQIV_$1 x+1, y, z HTAB O21 O1_$1 EQIV_$2 -x+1, -y, -z+2 HTAB O22 O21_$2 EQIV_$3 -x, -y, -z+2 HTAB O1 O2_$3 FMAP 2 PLAN 10 ACTA SIZE 0.18 0.09 0.05 BOND $H L.S. 8 TEMP -153.00 WGHT 0.000000 3.535500 FVAR 0.79066 MOLE 1 C1 1 -0.000953 0.106433 0.764323 11.00000 0.02037 0.02284 = 0.02765 0.00198 0.00358 -0.00198 C2 1 -0.076652 0.171790 0.846466 11.00000 0.03044 0.04891 = 0.05329 -0.00306 0.01477 0.00146 AFIX 23 H2A 2 -0.031912 0.203334 0.911506 11.00000 -1.20000 H2B 2 -0.110178 0.238593 0.804755 11.00000 -1.20000 AFIX 0 C3 1 0.058566 0.009684 0.830835 11.00000 0.02343 0.04048 = 0.05006 0.01080 -0.00072 -0.00257 AFIX 23 H3A 2 0.004149 -0.050520 0.852599 11.00000 -1.20000 H3B 2 0.112854 -0.027393 0.779244 11.00000 -1.20000 AFIX 0 C4 1 0.082561 0.196414 0.719967 11.00000 0.02870 0.03481 = 0.05584 0.01124 0.00441 -0.00174 AFIX 23 H4A 2 0.041178 0.264819 0.690404 11.00000 -1.20000 H4B 2 0.128315 0.223108 0.786381 11.00000 -1.20000 AFIX 0 C5 1 0.159475 0.154293 0.624946 11.00000 0.02991 0.08557 = 0.04204 0.01805 0.01049 -0.00293 AFIX 137 H5A 2 0.201540 0.086755 0.652850 11.00000 -1.50000 H5B 2 0.210433 0.217086 0.604510 11.00000 -1.50000 H5C 2 0.115768 0.132032 0.556554 11.00000 -1.50000 AFIX 0 C6 1 -0.066682 0.048809 0.666804 11.00000 0.03102 0.05663 = 0.03891 -0.00407 -0.00025 -0.00538 AFIX 23 H6A 2 -0.115341 -0.011330 0.700309 11.00000 -1.20000 H6B 2 -0.014814 0.008930 0.614511 11.00000 -1.20000 AFIX 0 C7 1 -0.137864 0.134454 0.595096 11.00000 0.04539 0.13272 = 0.05480 0.04759 -0.02102 -0.02127 AFIX 137 H7A 2 -0.199414 0.161978 0.641937 11.00000 -1.50000 H7B 2 -0.166725 0.094751 0.526017 11.00000 -1.50000 H7C 2 -0.092678 0.201047 0.571776 11.00000 -1.50000 AFIX 0 O1 3 -0.162852 0.100569 0.892148 11.00000 0.02296 0.07924 = 0.04755 0.02235 0.01135 0.00260 AFIX 147 H1 2 -0.136695 0.056585 0.943707 11.00000 -1.50000 AFIX 0 O2 3 0.114216 0.049199 0.932600 11.00000 0.02761 0.09744 = 0.04325 0.02619 -0.00875 -0.01913 AFIX 147 H2 2 0.175850 0.076917 0.914897 11.00000 -1.50000 AFIX 0 MOLE 2 C21 1 0.495540 0.228305 0.887726 11.00000 0.01794 0.02705 = 0.02534 0.00238 0.00071 -0.00215 C22 1 0.568157 0.158896 0.972015 11.00000 0.02370 0.04167 = 0.02512 0.00240 0.00194 -0.00307 AFIX 23 H22A 2 0.626464 0.210791 1.003474 11.00000 -1.20000 H22B 2 0.522633 0.132658 1.037556 11.00000 -1.20000 AFIX 0 C23 1 0.404726 0.147806 0.839535 11.00000 0.02400 0.03728 = 0.03380 0.00449 -0.00226 -0.00494 AFIX 23 H23A 2 0.365372 0.188508 0.775769 11.00000 -1.20000 H23B 2 0.439518 0.077303 0.806734 11.00000 -1.20000 AFIX 0 C24 1 0.445849 0.330045 0.955597 11.00000 0.02820 0.03891 = 0.03821 -0.00263 0.00307 -0.00231 AFIX 23 H24A 2 0.405791 0.297778 1.022465 11.00000 -1.20000 H24B 2 0.506999 0.378437 0.986640 11.00000 -1.20000 AFIX 0 C25 1 0.367435 0.408689 0.887708 11.00000 0.03451 0.04189 = 0.07295 0.00801 0.00169 0.00802 AFIX 137 H25A 2 0.405544 0.440823 0.820602 11.00000 -1.50000 H25B 2 0.342860 0.472535 0.937456 11.00000 -1.50000 H25C 2 0.303394 0.363363 0.861340 11.00000 -1.50000 AFIX 0 C26 1 0.561994 0.268868 0.782508 11.00000 0.02693 0.03955 = 0.02535 0.00669 0.00165 -0.00238 AFIX 23 H26A 2 0.593316 0.199271 0.744403 11.00000 -1.20000 H26B 2 0.510592 0.306175 0.726530 11.00000 -1.20000 AFIX 0 C27 1 0.655498 0.353693 0.808809 11.00000 0.02480 0.03883 = 0.04655 0.01243 0.00359 -0.00323 AFIX 137 H27A 2 0.625938 0.423095 0.846902 11.00000 -1.50000 H27B 2 0.690880 0.376469 0.736490 11.00000 -1.50000 H27C 2 0.709883 0.316132 0.859970 11.00000 -1.50000 AFIX 0 O21 3 0.619050 0.059162 0.920265 11.00000 0.02341 0.03635 = 0.04658 0.00768 0.00585 0.00506 AFIX 147 H21 2 0.680864 0.078139 0.894245 11.00000 -1.50000 AFIX 0 O22 3 0.326374 0.112848 0.924045 11.00000 0.02092 0.04221 = 0.05352 0.01679 0.00072 -0.00580 AFIX 147 H22 2 0.355667 0.064439 0.969474 11.00000 -1.50000 HKLF 4 REM 2009skc0160p21c in P2(1)/c REM R1 = 0.0964 for 2485 Fo > 4sig(Fo) and 0.1426 for all 3671 data REM 171 parameters refined using 0 restraints END WGHT 0.0000 3.5354 REM Highest difference peak 0.339, deepest hole -0.244, 1-sigma level 0.059 Q1 1 -0.0995 0.0108 0.8158 11.00000 0.05 0.34 Q2 1 -0.0693 0.2266 0.7191 11.00000 0.05 0.33 Q3 1 0.3356 0.3742 0.8050 11.00000 0.05 0.26 Q4 1 0.0680 0.1687 0.8635 11.00000 0.05 0.25 Q5 1 0.0693 0.0381 0.6715 11.00000 0.05 0.23 Q6 1 -0.0985 0.0936 0.9723 11.00000 0.05 0.22 Q7 1 0.6198 -0.0407 0.8452 11.00000 0.05 0.21 Q8 1 0.6046 0.0985 0.9638 11.00000 0.05 0.21 Q9 1 0.3555 0.0625 0.7191 11.00000 0.05 0.20 Q10 1 0.5423 0.1790 0.9046 11.00000 0.05 0.20