TITL 06skc0020pna21 in Pna2(1) CELL 0.71073 23.7560 7.1036 5.6944 90.000 90.000 90.000 ZERR 4.00 0.0012 0.0004 0.0002 0.000 0.000 0.000 LATT -1 SYMM - X, - Y, 1/2 + Z SYMM 1/2 + X, 1/2 - Y, Z SYMM 1/2 - X, 1/2 + Y, 1/2 + Z SFAC C H N O S UNIT 32 52 4 12 4 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 HTAB N22 O1B HTAB N22 S1 EQIV_$1 -x+1/2, y+1/2, z+1/2 HTAB N22 O1B_$1 HTAB N22 O1A_$1 HTAB N22 S1_$1 EQIV_$2 x, y+1, z HTAB N22 O1A_$2 HTAB N22 S1_$2 FMAP 2 PLAN 10 SIZE 0.10 0.08 0.04 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.034700 0.491500 FVAR 0.55381 MOLE 1 C1 1 0.400307 0.721405 0.505296 11.00000 0.01441 0.01420 = 0.01997 0.00167 -0.00148 0.00209 C2 1 0.441760 0.669720 0.347387 11.00000 0.02081 0.01688 = 0.02218 -0.00301 -0.00079 -0.00398 AFIX 43 H2 2 0.431880 0.620100 0.198047 11.00000 -1.20000 AFIX 0 C3 1 0.498213 0.691119 0.409423 11.00000 0.01893 0.02038 = 0.02269 0.00001 0.00227 0.00108 AFIX 43 H3 2 0.526730 0.652376 0.302919 11.00000 -1.20000 AFIX 0 C4 1 0.513292 0.767815 0.623437 11.00000 0.01498 0.01693 = 0.02553 0.00462 -0.00289 -0.00228 C5 1 0.470659 0.817342 0.780409 11.00000 0.02391 0.01807 = 0.01817 -0.00024 -0.00486 -0.00062 AFIX 43 H5 2 0.480422 0.868273 0.929195 11.00000 -1.20000 AFIX 0 C6 1 0.414406 0.793720 0.723594 11.00000 0.02085 0.01595 = 0.01882 0.00144 0.00167 0.00269 AFIX 43 H6 2 0.385843 0.826672 0.832883 11.00000 -1.20000 AFIX 0 C7 1 0.574252 0.800429 0.690187 11.00000 0.01931 0.02954 = 0.03336 0.00287 -0.00708 -0.00262 AFIX 137 H7A 2 0.585406 0.928094 0.644476 11.00000 -1.50000 H7B 2 0.598136 0.708708 0.608960 11.00000 -1.50000 H7C 2 0.578645 0.785583 0.860302 11.00000 -1.50000 AFIX 0 O1A 4 0.321992 0.538004 0.278041 11.00000 0.01773 0.02123 = 0.03083 -0.00523 -0.00302 -0.00186 O1B 4 0.318143 0.876080 0.274079 11.00000 0.01896 0.01750 = 0.03526 0.00351 -0.00714 0.00152 O1C 4 0.295554 0.708102 0.633488 11.00000 0.01655 0.04527 = 0.02006 0.00073 0.00471 -0.00142 S1 5 0.328298 0.708808 0.418722 11.00000 0.01353 0.01881 = 0.01963 -0.00060 -0.00014 -0.00048 MOLE 2 C21 1 0.315193 1.212154 0.720267 11.00000 0.01811 0.03022 = 0.02524 0.00009 -0.00587 0.00219 AFIX 137 H22A 2 0.355194 1.201331 0.680420 11.00000 -1.50000 H22B 2 0.304162 1.106040 0.820153 11.00000 -1.50000 H22C 2 0.308697 1.330465 0.804534 11.00000 -1.50000 AFIX 0 N22 3 0.281063 1.210067 0.501118 11.00000 0.01763 0.02152 = 0.02066 0.00024 0.00062 0.00317 AFIX 137 H21A 2 0.243831 1.213356 0.538459 11.00000 0.04739 H21B 2 0.288608 1.103242 0.418723 11.00000 0.06846 H21C 2 0.289882 1.312326 0.412172 11.00000 0.03098 HKLF 4 REM 06skc0020pna21 in Pna2(1) REM R1 = 0.0516 for 1547 Fo > 4sig(Fo) and 0.0856 for all 2114 data REM 124 parameters refined using 1 restraints END WGHT 0.0348 0.4920 REM Highest difference peak 0.489, deepest hole -0.325, 1-sigma level 0.073 Q1 1 0.3224 0.8734 0.4197 11.00000 0.05 0.49 Q2 1 0.3976 0.8868 0.5004 11.00000 0.05 0.35 Q3 1 0.5957 0.6601 0.8428 11.00000 0.05 0.27 Q4 1 0.3301 0.9891 0.2756 11.00000 0.05 0.26 Q5 1 0.3379 0.4464 0.3123 11.00000 0.05 0.26 Q6 1 0.4868 0.7367 1.1166 11.00000 0.05 0.26 Q7 1 0.5286 1.0655 0.7658 11.00000 0.05 0.25 Q8 1 0.5423 0.5270 0.1204 11.00000 0.05 0.25 Q9 1 0.3301 1.4975 0.9797 11.00000 0.05 0.24 Q10 1 0.6096 0.7106 0.6799 11.00000 0.05 0.23