TITL 06skc0010p212121 in P2(1)2(1)2(1) CELL 0.71073 3.8043 12.9873 14.4013 90.000 90.000 90.000 ZERR 4.00 0.0011 0.0038 0.0025 0.000 0.000 0.000 LATT -1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM - X, 1/2 + Y, 1/2 - Z SYMM 1/2 + X, 1/2 - Y, - Z SFAC C H N O UNIT 28 32 8 8 MERG 4 OMIT -3.00 55.00 SHEL 7 0.77 EQIV_$1 x-1/2, -y+1/2, -z+1 HTAB N1 N1_$1 EQIV_$2 -x, y-1/2, -z+1/2 HTAB N1 O3A_$2 DFIX 0.87 0.02 N1 H1B N1 H1A FMAP 2 PLAN 5 SIZE 0.01 0.08 0.09 ACTA BOND $H L.S. 8 TEMP -153.00 WGHT 0.000000 2.262600 FVAR 1.30070 MOLE 1 C1 1 -0.027286 0.413143 0.437115 11.00000 0.03475 0.03411 = 0.02248 0.00273 0.00177 -0.00703 C2 1 0.088580 0.476235 0.364440 11.00000 0.01820 0.03352 = 0.02002 -0.00406 -0.00563 0.00109 C3 1 0.060514 0.581683 0.378541 11.00000 0.03913 0.02601 = 0.02510 0.00904 0.00155 0.00988 C4 1 -0.054930 0.625157 0.461167 11.00000 0.03349 0.02868 = 0.02802 0.01047 -0.00286 0.00656 AFIX 43 H4 2 -0.061031 0.697769 0.468973 11.00000 -1.20000 AFIX 0 C5 1 -0.159371 0.560931 0.530854 11.00000 0.02680 0.04885 = 0.02895 -0.00906 0.00320 -0.00007 AFIX 43 H5 2 -0.241513 0.589112 0.587729 11.00000 -1.20000 AFIX 0 C6 1 -0.147062 0.455903 0.519682 11.00000 0.03275 0.03440 = 0.01184 0.01274 -0.00121 -0.00500 AFIX 43 H6 2 -0.221067 0.412184 0.568823 11.00000 -1.20000 AFIX 0 C7 1 0.241364 0.429441 0.277837 11.00000 0.02931 0.03094 = 0.02178 -0.00795 -0.00342 -0.00174 AFIX 137 H7A 2 0.354285 0.483330 0.240700 11.00000 -1.50000 H7B 2 0.053386 0.397223 0.241495 11.00000 -1.50000 H7C 2 0.415961 0.377282 0.294895 11.00000 -1.50000 AFIX 0 N1 3 -0.000965 0.306010 0.428151 11.00000 0.02711 0.03142 = 0.02404 0.00037 -0.01045 -0.00516 N3 3 0.142914 0.654599 0.304902 11.00000 0.03449 0.03340 = 0.03235 -0.00554 -0.00939 -0.00021 O3A 4 0.036931 0.634887 0.226114 11.00000 0.06009 0.03652 = 0.03288 0.00265 0.00013 0.00030 O3B 4 0.310090 0.732939 0.325444 11.00000 0.05132 0.02523 = 0.04454 0.00759 0.00892 -0.00798 H1A 2 -0.123334 0.273344 0.470239 11.00000 -1.20000 H1B 2 0.002162 0.278497 0.372337 11.00000 -1.20000 HKLF 4 REM 06skc0010p212121 in P2(1)2(1)2(1) REM R1 = 0.1223 for 520 Fo > 4sig(Fo) and 0.2282 for all 985 data REM 107 parameters refined using 2 restraints END WGHT 0.0000 2.2628 REM Highest difference peak 0.328, deepest hole -0.473, 1-sigma level 0.101 Q1 1 0.2003 0.5229 0.1495 11.00000 0.05 0.33 Q2 1 -0.1615 0.6354 0.4215 11.00000 0.05 0.31 Q3 1 -0.0403 0.6802 0.5002 11.00000 0.05 0.30 Q4 1 -0.2959 0.5555 0.5725 11.00000 0.05 0.30 Q5 1 0.0170 0.3748 0.6673 11.00000 0.05 0.30