TITL 06skc0068p21c in P2(1)/c CELL 0.71073 8.3220 11.2030 11.9150 90.000 97.786 90.000 ZERR 4.00 0.0038 0.0053 0.0052 0.000 0.034 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O UNIT 32 56 16 24 MERG 2 OMIT -3.00 50.00 SHEL 7 0.84 EQIV_$1 -x, -y, -z+1 HTAB O1B O22_$1 HTAB N23 O1A_$1 EQIV_$2 x, -y-1/2, z+1/2 HTAB O2A O32_$2 HTAB N21 O1A_$2 EQIV_$3 -x-1, -y, -z+1 HTAB N31 O2B_$3 EQIV_$4 x, -y-1/2, z-1/2 HTAB N33 O2B_$4 EADP C24 C25 EADP C1 C2 FMAP 2 PLAN 10 SIZE 0.01 0.08 0.10 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.000000 9.026700 FVAR 0.27487 MOLE 1 C1 1 -0.202596 -0.112961 0.468657 11.00000 0.01259 0.02255 = 0.01900 -0.00652 -0.00377 0.00109 C2 1 -0.293757 -0.153396 0.564355 11.00000 0.01259 0.02255 = 0.01900 -0.00652 -0.00377 0.00109 O1A 4 -0.141252 -0.185243 0.410542 11.00000 0.02696 0.01889 = 0.02377 -0.00395 0.01319 0.00386 O1B 4 -0.200318 0.002197 0.457046 11.00000 0.02116 0.01444 = 0.02863 -0.00080 0.01578 -0.00102 AFIX 147 H1 2 -0.143781 0.020213 0.406248 11.00000 -1.50000 AFIX 0 O2A 4 -0.294524 -0.268307 0.577507 11.00000 0.02236 0.01768 = 0.02282 -0.00079 0.00395 -0.00993 AFIX 147 H2 2 -0.341505 -0.285448 0.633506 11.00000 -1.50000 AFIX 0 O2B 4 -0.359255 -0.084021 0.619897 11.00000 0.02321 0.02161 = 0.02144 -0.00390 0.01062 -0.00276 MOLE 2 C22 1 -0.025347 -0.024213 0.759583 11.00000 0.02140 0.02536 = 0.02539 0.00579 0.00032 -0.00040 C24 1 -0.098054 0.135410 0.861719 11.00000 0.02104 0.01353 = 0.02490 -0.00371 0.00170 0.00317 AFIX 23 H24A 2 -0.175791 0.201835 0.843914 11.00000 -1.20000 H24B 2 -0.009353 0.161515 0.920446 11.00000 -1.20000 AFIX 0 C25 1 -0.182797 0.022032 0.898331 11.00000 0.02104 0.01353 = 0.02490 -0.00371 0.00170 0.00317 AFIX 23 H25A 2 -0.170118 0.013852 0.981796 11.00000 -1.20000 H25B 2 -0.299533 0.020973 0.867871 11.00000 -1.20000 AFIX 0 N21 3 -0.093210 -0.069866 0.846515 11.00000 0.02491 0.02029 = 0.02181 0.00788 0.00765 0.00738 AFIX 43 H21 2 -0.084653 -0.144725 0.868900 11.00000 -1.20000 AFIX 0 N23 3 -0.035715 0.091844 0.760327 11.00000 0.04196 0.01936 = 0.02077 0.00371 0.00991 -0.00004 AFIX 43 H23 2 -0.008518 0.138297 0.706395 11.00000 -1.20000 AFIX 0 O22 4 0.039528 -0.088376 0.689992 11.00000 0.03388 0.01981 = 0.01713 -0.00354 0.00905 0.00644 MOLE 3 C32 1 -0.520473 -0.210798 0.290725 11.00000 0.00914 0.01695 = 0.02432 -0.00987 -0.00268 0.00434 C34 1 -0.609787 -0.373258 0.383000 11.00000 0.01818 0.03288 = 0.02082 -0.00130 0.00567 0.00518 AFIX 23 H34A 2 -0.525096 -0.412091 0.437228 11.00000 -1.20000 H34B 2 -0.699467 -0.430354 0.361463 11.00000 -1.20000 AFIX 0 C35 1 -0.670357 -0.259140 0.431522 11.00000 0.02126 0.02872 = 0.02600 0.00254 0.00521 0.00084 AFIX 23 H35A 2 -0.788938 -0.250041 0.410463 11.00000 -1.20000 H35B 2 -0.644341 -0.257370 0.515081 11.00000 -1.20000 AFIX 0 N31 3 -0.582757 -0.167434 0.379641 11.00000 0.02309 0.01423 = 0.02216 -0.00046 0.00527 0.00118 AFIX 43 H31 2 -0.572046 -0.093160 0.403518 11.00000 -1.20000 AFIX 0 N33 3 -0.544441 -0.329310 0.285144 11.00000 0.02445 0.01983 = 0.01851 -0.00727 0.00620 -0.00478 AFIX 43 H33 2 -0.522853 -0.374480 0.228638 11.00000 -1.20000 AFIX 0 O32 4 -0.455165 -0.150951 0.221005 11.00000 0.02499 0.02085 = 0.02099 0.00347 -0.00009 -0.00134 HKLF 4 REM 06skc0068p21c in P2(1)/c REM R1 = 0.1421 for 1265 Fo > 4sig(Fo) and 0.2012 for all 1934 data REM 153 parameters refined using 0 restraints END WGHT 0.0000 9.0244 REM Highest difference peak 0.360, deepest hole -0.354, 1-sigma level 0.093 Q1 1 -0.6168 -0.5570 0.3773 11.00000 0.05 0.36 Q2 1 -0.5305 -0.5008 0.3318 11.00000 0.05 0.35 Q3 1 -0.8126 -0.5222 0.2938 11.00000 0.05 0.33 Q4 1 -0.3521 -0.1245 0.2027 11.00000 0.05 0.33 Q5 1 0.0951 0.0850 0.6892 11.00000 0.05 0.31 Q6 1 -0.2429 0.1092 0.3757 11.00000 0.05 0.31 Q7 1 -0.4264 -0.0780 0.6862 11.00000 0.05 0.31 Q8 1 -0.2010 0.0018 0.9627 11.00000 0.05 0.31 Q9 1 -0.1457 0.0921 0.6017 11.00000 0.05 0.30 Q10 1 -0.7174 -0.1945 0.5116 11.00000 0.05 0.30