TITL 2008lsh080 in Cc CELL 0.71073 8.4447 19.2810 7.3108 90.000 117.051 90.000 ZERR 4.00 0.0003 0.0012 0.0005 0.000 0.004 0.000 LATT -7 SYMM X, - Y, 1/2 + Z SFAC C H N O UNIT 44 52 4 12 MERG 2 OMIT -3.00 55.00 OMIT -1 1 0 OMIT 1 1 0 TWIN FMAP 2 DFIX 0.88 0.02 N1 H1N EQIV $1 x+1, -y+1, z+1/2 HTAB N1 O3_$1 HTAB PLAN 5 SIZE 0.06 0.26 0.70 ACTA BOND $H L.S. 16 TEMP -153.00 WGHT 0.038200 0.403400 EXTI 0.015203 BASF 1.76590 FVAR 0.68493 C1 1 0.871299 0.598633 1.042787 11.00000 0.01996 0.02090 = 0.02058 -0.00312 0.00956 -0.00058 C2 1 0.758435 0.648504 0.907441 11.00000 0.02397 0.01980 = 0.02537 0.00117 0.01230 -0.00105 AFIX 43 H2 2 0.806514 0.687693 0.871404 11.00000 -1.20000 AFIX 0 C3 1 0.575220 0.640334 0.825911 11.00000 0.02188 0.02089 = 0.02364 -0.00013 0.00981 0.00090 AFIX 43 H3 2 0.498688 0.674394 0.734543 11.00000 -1.20000 AFIX 0 C4 1 0.501938 0.582980 0.876016 11.00000 0.02244 0.02108 = 0.02132 -0.00644 0.01094 -0.00223 C5 1 0.615410 0.533092 1.009917 11.00000 0.02657 0.02238 = 0.02394 -0.00214 0.01312 -0.00345 AFIX 43 H5 2 0.567054 0.493719 1.044750 11.00000 -1.20000 AFIX 0 C6 1 0.797580 0.540628 1.092079 11.00000 0.02606 0.01969 = 0.02249 -0.00014 0.01098 0.00043 AFIX 43 H6 2 0.873624 0.506290 1.182673 11.00000 -1.20000 AFIX 0 C7 1 1.161089 0.658881 1.146656 11.00000 0.02373 0.02468 = 0.02194 -0.00165 0.01029 -0.00082 C8 1 1.358083 0.645820 1.261144 11.00000 0.02360 0.02934 = 0.02983 -0.00147 0.01064 -0.00190 AFIX 137 H8A 2 1.415542 0.684271 1.356069 11.00000 -1.50000 H8B 2 1.407175 0.642233 1.163123 11.00000 -1.50000 H8C 2 1.379810 0.602451 1.338792 11.00000 -1.50000 AFIX 0 C9 1 0.307451 0.574395 0.794592 11.00000 0.02325 0.02394 = 0.02166 -0.00666 0.01056 -0.00192 C10 1 0.024000 0.626121 0.601544 11.00000 0.01769 0.03603 = 0.02558 -0.00250 0.00855 -0.00082 AFIX 23 H10A 2 -0.005694 0.617808 0.716037 11.00000 -1.20000 H10B 2 -0.029406 0.588633 0.499029 11.00000 -1.20000 AFIX 0 C11 1 -0.045622 0.695599 0.504583 11.00000 0.02782 0.03794 = 0.03979 -0.00104 0.01610 0.00654 AFIX 137 H11A 2 -0.023883 0.701543 0.384767 11.00000 -1.50000 H11B 2 0.015330 0.732408 0.604524 11.00000 -1.50000 H11C 2 -0.173664 0.698102 0.461302 11.00000 -1.50000 AFIX 0 N1 3 1.057534 0.602694 1.134011 11.00000 0.02080 0.01906 = 0.02582 0.00272 0.00927 0.00240 O1 4 1.100355 0.715463 1.072010 11.00000 0.02604 0.02383 = 0.04043 0.00357 0.01075 -0.00017 O2 4 0.216104 0.627585 0.677440 11.00000 0.01841 0.02868 = 0.03073 0.00018 0.00921 -0.00060 O3 4 0.237257 0.525058 0.833579 11.00000 0.02693 0.02629 = 0.03341 -0.00294 0.01294 -0.00634 H1N 2 1.110902 0.564409 1.194942 11.00000 0.03095 HKLF 4 REM 2008lsh080 in Cc REM R1 = 0.0355 for 2073 Fo > 4sig(Fo) and 0.0410 for all 2256 data REM 144 parameters refined using 3 restraints END WGHT 0.0364 0.3983 REM Highest difference peak 0.181, deepest hole -0.174, 1-sigma level 0.041 Q1 1 0.8184 0.6302 1.0038 11.00000 0.05 0.18 Q2 1 0.8066 0.6195 0.9462 11.00000 0.05 0.18 Q3 1 0.5359 0.6005 0.8301 11.00000 0.05 0.18 Q4 1 0.4089 0.5822 0.8674 11.00000 0.05 0.17 Q5 1 1.0248 0.4762 1.2211 11.00000 0.05 0.15