TITL 06skc0013 in P2(1)/n CELL 0.71073 8.8691 13.2988 12.1250 90.000 109.500 90.000 ZERR 4.00 0.0007 0.0017 0.0014 0.000 0.007 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N O UNIT 48 80 8 16 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 HTAB N21 O8B EQIV_$1 x-1, y, z-1 HTAB O1A O8A_$1 EQIV_$2 x+1, y, z HTAB N23 O8A_$2 FMAP 2 PLAN 10 SIZE 0.01 0.07 0.10 ACTA CONF BOND $H L.S. 4 TEMP -153.00 WGHT 0.000000 1.955400 FVAR 0.55370 MOLE 1 C1 1 -0.064328 0.098743 -0.230352 11.00000 0.01811 0.02495 = 0.01749 -0.00072 0.00595 0.00180 C2 1 0.062168 0.129663 -0.118154 11.00000 0.02728 0.02400 = 0.01952 -0.00528 0.00366 -0.00392 AFIX 23 H2A 2 0.009530 0.159715 -0.065717 11.00000 -1.20000 H2B 2 0.129986 0.182184 -0.135677 11.00000 -1.20000 AFIX 0 C3 1 0.168387 0.043747 -0.054373 11.00000 0.02526 0.02792 = 0.01686 -0.00215 0.00538 0.00107 AFIX 23 H3B 2 0.219970 0.012892 -0.107018 11.00000 -1.20000 H3A 2 0.101142 -0.008274 -0.035278 11.00000 -1.20000 AFIX 0 C4 1 0.297548 0.076941 0.057975 11.00000 0.02507 0.02531 = 0.02040 -0.00253 0.00121 -0.00174 AFIX 23 H4A 2 0.365954 0.128089 0.038696 11.00000 -1.20000 H4B 2 0.246035 0.108894 0.110025 11.00000 -1.20000 AFIX 0 C5 1 0.402305 -0.009479 0.123082 11.00000 0.02387 0.02643 = 0.01911 0.00205 0.00731 0.00134 AFIX 23 H5B 2 0.439610 -0.047989 0.067222 11.00000 -1.20000 H5A 2 0.336598 -0.055229 0.152821 11.00000 -1.20000 AFIX 0 C6 1 0.547974 0.023704 0.225676 11.00000 0.02222 0.02568 = 0.01730 0.00340 0.00532 0.00216 AFIX 23 H6B 2 0.615608 -0.035846 0.257220 11.00000 -1.20000 H6A 2 0.611862 0.071203 0.196421 11.00000 -1.20000 AFIX 0 C7 1 0.506012 0.073982 0.324799 11.00000 0.01714 0.02259 = 0.02050 0.00148 0.00338 0.00127 AFIX 23 H7B 2 0.438429 0.133542 0.293211 11.00000 -1.20000 H7A 2 0.441967 0.026492 0.353921 11.00000 -1.20000 AFIX 0 C8 1 0.650221 0.106920 0.426836 11.00000 0.02024 0.02107 = 0.01851 0.00195 0.00546 -0.00243 O1A 4 -0.141979 0.176856 -0.291659 11.00000 0.02354 0.02430 = 0.02423 -0.00177 -0.00341 -0.00013 AFIX 147 H1 2 -0.210929 0.156364 -0.353595 11.00000 0.06002 AFIX 0 O1B 4 -0.094047 0.012814 -0.260698 11.00000 0.03422 0.02281 = 0.02842 -0.00623 -0.00501 0.00022 O8A 4 0.625412 0.128152 0.522011 11.00000 0.01771 0.03365 = 0.01606 -0.00060 0.00360 0.00020 O8B 4 0.782423 0.112481 0.413337 11.00000 0.01649 0.04895 = 0.02575 -0.00709 0.00700 -0.00794 MOLE 2 C22 1 1.196378 0.120877 0.482449 11.00000 0.02232 0.02154 = 0.01457 -0.00276 0.00002 -0.00016 AFIX 43 H22 2 1.176124 0.075225 0.418882 11.00000 -1.20000 AFIX 0 C24 1 1.319312 0.223317 0.627474 11.00000 0.01980 0.02374 = 0.01721 0.00016 0.00282 -0.00007 C25 1 1.163803 0.219876 0.616944 11.00000 0.02438 0.02476 = 0.02054 -0.00449 0.00876 -0.00038 AFIX 43 H25 2 1.114442 0.255403 0.663731 11.00000 -1.20000 AFIX 0 C26 1 1.456489 0.278530 0.711943 11.00000 0.02511 0.03144 = 0.02676 -0.00680 0.00337 -0.00149 AFIX 137 H26A 2 1.417641 0.319293 0.764232 11.00000 -1.50000 H26B 2 1.505972 0.322386 0.668756 11.00000 -1.50000 H26C 2 1.535747 0.230092 0.758193 11.00000 -1.50000 AFIX 0 N21 3 1.088683 0.155584 0.526119 11.00000 0.01671 0.03065 = 0.02314 -0.00119 0.00512 0.00124 AFIX 43 H21 2 0.986292 0.140248 0.501399 11.00000 0.05669 AFIX 0 N23 3 1.337975 0.160408 0.542185 11.00000 0.01720 0.02695 = 0.01970 -0.00128 0.00627 0.00069 AFIX 43 H23 2 1.428411 0.148491 0.529508 11.00000 0.06163 HKLF 4 REM 06skc0013 in P2(1)/n REM R1 = 0.1082 for 1700 Fo > 4sig(Fo) and 0.2045 for all 3079 data REM 168 parameters refined using 0 restraints END WGHT 0.0000 1.9553 REM Highest difference peak 0.296, deepest hole -0.260, 1-sigma level 0.065 Q1 1 0.0804 0.2025 -0.1052 11.00000 0.05 0.30 Q2 1 -0.0613 -0.0578 -0.2143 11.00000 0.05 0.28 Q3 1 -0.0547 0.1467 -0.0043 11.00000 0.05 0.26 Q4 1 -0.0931 -0.0365 -0.3275 11.00000 0.05 0.25 Q5 1 0.5075 0.0157 0.2948 11.00000 0.05 0.25 Q6 1 0.8325 0.1222 0.5030 11.00000 0.05 0.23 Q7 1 -0.0201 0.0528 -0.2808 11.00000 0.05 0.23 Q8 1 -0.2952 0.1429 -0.3855 11.00000 0.05 0.23 Q9 1 0.3669 0.1317 -0.0820 11.00000 0.05 0.23 Q10 1 1.2910 0.1512 0.4640 11.00000 0.05 0.22