TITL 06skc0082p21n in P2(1)/n CELL 0.71073 7.5192 7.0534 18.9307 90.000 100.552 90.000 ZERR 4.00 0.0003 0.0003 0.0008 0.000 0.002 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N O UNIT 32 48 8 24 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 HTAB N23 O1B HTAB N23 O2 HTAB O3 O4B EQIV_$1 x-1, y, z HTAB O4A O1B_$1 EQIV_$2 -x+1, -y, -z HTAB O3 O4B_$2 EQIV_$3 -x+3/2, y+1/2, -z+1/2 HTAB O2 O1A_$3 FMAP 2 PLAN 10 SIZE 0.05 0.08 0.10 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.022400 1.434100 FVAR 0.88353 MOLE 1 C1 1 0.926094 0.084522 0.204245 11.00000 0.01493 0.02128 = 0.01615 -0.00366 0.00390 -0.00299 C2 1 0.722428 0.127538 0.190070 11.00000 0.01485 0.02587 = 0.01485 0.00006 0.00559 0.00089 AFIX 13 H2 2 0.681400 0.136778 0.237304 11.00000 -1.20000 AFIX 0 C3 1 0.619202 -0.036372 0.146653 11.00000 0.01182 0.02748 = 0.01729 0.00001 0.00398 0.00125 AFIX 13 H3 2 0.624999 -0.149809 0.178680 11.00000 -1.20000 AFIX 0 C4 1 0.422209 0.022501 0.124912 11.00000 0.01471 0.02158 = 0.01965 -0.00336 0.00305 -0.00310 O1A 4 0.989732 -0.007830 0.259057 11.00000 0.01443 0.02960 = 0.01888 0.00494 0.00192 0.00066 O1B 4 1.016388 0.143679 0.158076 11.00000 0.01333 0.03170 = 0.01931 0.00373 0.00603 0.00091 O2 4 0.684428 0.301602 0.153135 11.00000 0.01925 0.02446 = 0.01980 0.00036 0.00560 0.00424 AFIX 147 H2A 2 0.638822 0.377649 0.178954 11.00000 -1.50000 AFIX 0 O3 4 0.696008 -0.085235 0.086588 11.00000 0.01648 0.03521 = 0.01735 -0.00453 0.00424 0.00302 AFIX 147 H3A 2 0.628743 -0.046685 0.048943 11.00000 -1.50000 AFIX 0 O4A 4 0.343827 0.037373 0.180620 11.00000 0.01212 0.03945 = 0.01657 0.00146 0.00393 0.00234 AFIX 147 H4A 2 0.234970 0.068015 0.167066 11.00000 0.06062 AFIX 0 O4B 4 0.353685 0.054115 0.062835 11.00000 0.01644 0.04027 = 0.01700 -0.00083 0.00184 0.00157 MOLE 2 C22 1 0.963203 0.265334 -0.028150 11.00000 0.02052 0.02497 = 0.02329 0.00082 0.00535 -0.00026 AFIX 43 H22 2 1.075645 0.201700 -0.025303 11.00000 -1.20000 AFIX 0 C24 1 0.715642 0.380916 -0.000188 11.00000 0.02448 0.04838 = 0.02785 0.00652 0.01066 0.01111 AFIX 43 H24 2 0.624060 0.412355 0.026351 11.00000 -1.20000 AFIX 0 C25 1 0.716396 0.425567 -0.069290 11.00000 0.02203 0.04595 = 0.02627 0.00682 0.00352 0.01008 AFIX 43 H25 2 0.625947 0.494635 -0.100541 11.00000 -1.20000 AFIX 0 C26 1 0.929398 0.369632 -0.155654 11.00000 0.03754 0.03479 = 0.01823 0.00186 0.01305 -0.00095 AFIX 137 H26A 2 1.057633 0.336005 -0.150274 11.00000 -1.50000 H26B 2 0.911700 0.500427 -0.172980 11.00000 -1.50000 H26C 2 0.857277 0.283763 -0.190280 11.00000 -1.50000 AFIX 0 N21 3 0.871864 0.352712 -0.085908 11.00000 0.02177 0.02811 = 0.01888 0.00106 0.00583 -0.00150 N23 3 0.870477 0.282266 0.024727 11.00000 0.02144 0.03177 = 0.01906 0.00254 0.00331 0.00263 AFIX 43 H23 2 0.903313 0.237386 0.068551 11.00000 0.05239 HKLF 4 REM 06skc0082p21n in P2(1)/n REM R1 = 0.0572 for 1903 Fo > 4sig(Fo) and 0.0717 for all 2266 data REM 151 parameters refined using 0 restraints END WGHT 0.0224 1.4341 REM Highest difference peak 0.313, deepest hole -0.248, 1-sigma level 0.058 Q1 1 0.8188 0.1002 0.1900 11.00000 0.05 0.31 Q2 1 0.6997 0.5654 -0.0868 11.00000 0.05 0.30 Q3 1 0.6766 0.0460 0.1713 11.00000 0.05 0.26 Q4 1 0.8171 0.4031 -0.2132 11.00000 0.05 0.25 Q5 1 0.6768 0.5247 -0.0214 11.00000 0.05 0.22 Q6 1 0.6643 -0.2039 0.1544 11.00000 0.05 0.21 Q7 1 1.0042 0.5036 -0.1555 11.00000 0.05 0.20 Q8 1 0.5143 -0.0112 0.1405 11.00000 0.05 0.20 Q9 1 0.3954 0.3957 -0.1189 11.00000 0.05 0.20 Q10 1 1.1394 0.2191 0.1549 11.00000 0.05 0.20