TITL 06skc0076p21c in P2(1)/c CELL 0.71073 14.0939 4.9227 11.3731 90.000 97.321 90.000 ZERR 4.00 0.0006 0.0002 0.0005 0.000 0.003 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O S NA UNIT 24 24 4 12 4 4 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 HTAB N2 O1C EQIV_$1 x, -y-1/2, z-1/2 HTAB N2 O1A_$1 HTAB N2 S1_$1 FMAP 2 PLAN 10 SIZE 0.02 0.09 0.13 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.028100 2.003100 FVAR 0.74441 NA1 6 0.553677 -0.016714 0.133630 11.00000 0.02446 0.01754 = 0.01422 0.00055 0.00190 -0.00132 MOLE 1 C1 1 0.739421 0.001962 0.391527 11.00000 0.01887 0.01664 = 0.01875 0.00200 0.00026 0.00344 C2 1 0.754931 -0.170456 0.297161 11.00000 0.02414 0.01649 = 0.01940 0.00094 0.00330 0.00322 C3 1 0.845174 -0.164897 0.257881 11.00000 0.02748 0.02741 = 0.03385 -0.00099 0.00843 0.00342 AFIX 43 H3 2 0.857176 -0.276565 0.193267 11.00000 -1.20000 AFIX 0 C4 1 0.916649 0.000284 0.311720 11.00000 0.02176 0.03431 = 0.05889 -0.00354 0.01247 -0.00022 AFIX 43 H4 2 0.977185 0.002290 0.283329 11.00000 -1.20000 AFIX 0 C5 1 0.901476 0.164386 0.407158 11.00000 0.02536 0.03107 = 0.05398 -0.00666 -0.00140 -0.00694 AFIX 43 H5 2 0.951841 0.273674 0.445235 11.00000 -1.20000 AFIX 0 C6 1 0.812649 0.167054 0.446038 11.00000 0.02651 0.02021 = 0.03070 -0.00329 -0.00264 -0.00167 AFIX 43 H6 2 0.801330 0.281521 0.510045 11.00000 -1.20000 AFIX 0 N2 3 0.681713 -0.328946 0.240981 11.00000 0.02122 0.02278 = 0.01709 -0.00716 0.00349 0.00010 AFIX 93 H1 2 0.691393 -0.428668 0.179403 11.00000 -1.20000 H2 2 0.625458 -0.330042 0.266821 11.00000 -1.20000 AFIX 0 O1A 4 0.634353 0.194058 0.540690 11.00000 0.03579 0.01539 = 0.01208 -0.00180 0.00271 0.00216 O1B 4 0.565809 0.165227 0.333391 11.00000 0.02330 0.01640 = 0.01334 0.00113 0.00141 0.00328 O1C 4 0.588758 -0.244234 0.451875 11.00000 0.02745 0.01410 = 0.01774 0.00160 0.00633 -0.00152 S1 5 0.623417 0.030620 0.433438 11.00000 0.02266 0.01297 = 0.01210 0.00024 0.00219 0.00107 HKLF 4 REM 06skc0076p21c in P2(1)/c REM R1 = 0.0520 for 1450 Fo > 4sig(Fo) and 0.0716 for all 1804 data REM 109 parameters refined using 0 restraints END WGHT 0.0281 2.0031 REM Highest difference peak 0.557, deepest hole -0.439, 1-sigma level 0.087 Q1 1 0.6830 -0.0021 0.4215 11.00000 0.05 0.56 Q2 1 0.6317 -0.4423 0.2866 11.00000 0.05 0.43 Q3 1 0.5021 0.0846 0.3183 11.00000 0.05 0.38 Q4 1 0.5262 -0.3022 0.4491 11.00000 0.05 0.30 Q5 1 0.9391 -0.3804 0.3239 11.00000 0.05 0.30 Q6 1 0.5736 -0.0995 0.4409 11.00000 0.05 0.29 Q7 1 0.6443 -0.2474 0.2161 11.00000 0.05 0.28 Q8 1 0.7962 -0.0991 0.2732 11.00000 0.05 0.28 Q9 1 0.5568 -0.0482 0.4278 11.00000 0.05 0.28 Q10 1 0.8231 -0.1997 0.3141 11.00000 0.05 0.27