TITL 06skc0048pna21 in Pna2(1) CELL 0.71073 10.4056 22.8884 4.6392 90.000 90.000 90.000 ZERR 4.00 0.0016 0.0040 0.0009 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 UNIT 40 64 8 16 MERG 4 OMIT -3.00 55.00 OMIT 0 4 0 SHEL 7 0.77 EQIV_$1 x-1/2, -y+3/2, z-1 HTAB O5B O1B_$1 EQIV_$2 -x+1, -y+1, z-1/2 HTAB N23 O1A_$2 FMAP 2 PLAN 10 SIZE 0.06 0.10 0.12 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.119400 FVAR 0.69126 MOLE 1 C1 1 0.472699 0.673295 0.261339 11.00000 0.02576 0.02303 = 0.03646 -0.00610 -0.00410 -0.00247 C2 1 0.375551 0.700661 0.062487 11.00000 0.04268 0.02450 = 0.02902 0.00426 0.00133 0.00021 AFIX 23 H2A 2 0.422351 0.720530 -0.095343 11.00000 -1.20000 H2B 2 0.328202 0.731023 0.171210 11.00000 -1.20000 AFIX 0 C3 1 0.277825 0.659008 -0.071258 11.00000 0.03473 0.02839 = 0.03571 0.00393 -0.00010 -0.00002 AFIX 23 H3A 2 0.322625 0.630593 -0.196908 11.00000 -1.20000 H3B 2 0.233291 0.637000 0.082922 11.00000 -1.20000 AFIX 0 C4 1 0.180019 0.693119 -0.247356 11.00000 0.04166 0.02236 = 0.03701 -0.00269 0.00707 -0.00605 AFIX 23 H4A 2 0.133690 0.720192 -0.117353 11.00000 -1.20000 H4B 2 0.226464 0.717060 -0.391350 11.00000 -1.20000 AFIX 0 C5 1 0.082425 0.655500 -0.403136 11.00000 0.02131 0.03447 = 0.03036 0.00064 0.00346 0.00699 O1A 4 0.477618 0.619058 0.282829 11.00000 0.04563 0.01953 = 0.04340 0.00164 -0.00369 0.00261 O1B 4 0.543758 0.707539 0.405928 11.00000 0.04373 0.02555 = 0.04245 -0.00090 -0.01152 0.00312 O5A 4 0.072812 0.603449 -0.368401 11.00000 0.04970 0.01699 = 0.04801 -0.00112 -0.00537 0.00180 O5B 4 0.003378 0.683175 -0.577891 11.00000 0.04547 0.02213 = 0.04331 -0.00191 -0.01074 0.00083 AFIX 147 H5 2 0.019929 0.719091 -0.575170 11.00000 -1.50000 AFIX 0 MOLE 2 C22 1 0.277885 0.412525 0.330640 11.00000 0.02320 0.02523 = 0.03739 -0.00030 -0.01031 -0.00034 C24 1 0.363527 0.494412 0.165908 11.00000 0.02267 0.02303 = 0.04623 -0.00335 -0.00248 0.00308 AFIX 43 H24 2 0.415999 0.520615 0.059283 11.00000 -1.20000 AFIX 0 C25 1 0.273290 0.509084 0.355506 11.00000 0.05655 0.01148 = 0.03389 0.00099 -0.00376 0.00314 AFIX 43 H25 2 0.250375 0.547647 0.411128 11.00000 -1.20000 AFIX 0 C26 1 0.112983 0.453683 0.663023 11.00000 0.04206 0.02624 = 0.03405 -0.00254 -0.00378 -0.00015 AFIX 137 H26A 2 0.036366 0.438638 0.565137 11.00000 -1.50000 H26B 2 0.094564 0.492468 0.742408 11.00000 -1.50000 H26C 2 0.137036 0.427117 0.819657 11.00000 -1.50000 AFIX 0 C27 1 0.251486 0.350648 0.378512 11.00000 0.04439 0.02351 = 0.04352 0.00150 0.00046 -0.00033 AFIX 137 H27A 2 0.318963 0.327106 0.287810 11.00000 -1.50000 H27B 2 0.168083 0.340602 0.293828 11.00000 -1.50000 H27C 2 0.249689 0.342694 0.586038 11.00000 -1.50000 AFIX 0 N21 3 0.218880 0.457900 0.456948 11.00000 0.03764 0.02473 = 0.03557 -0.00609 0.00039 0.00215 N23 3 0.367095 0.434395 0.152208 11.00000 0.03975 0.02361 = 0.03354 -0.00853 -0.00016 0.00296 AFIX 43 H23 2 0.419479 0.413697 0.043818 11.00000 -1.20000 HKLF 4 REM 06skc0048pna21 in Pna2(1) REM R1 = 0.0793 for 785 Fo > 4sig(Fo) and 0.1527 for all 1362 data REM 148 parameters refined using 1 restraints END WGHT 0.1211 0.0000 REM Highest difference peak 0.344, deepest hole -0.342, 1-sigma level 0.097 Q1 1 0.3845 0.5696 0.6075 11.00000 0.05 0.34 Q2 1 0.3581 0.3350 0.4373 11.00000 0.05 0.34 Q3 1 0.2032 0.3085 0.7880 11.00000 0.05 0.34 Q4 1 0.1898 0.3500 0.4126 11.00000 0.05 0.32 Q5 1 0.1984 0.5501 0.4595 11.00000 0.05 0.32 Q6 1 0.2948 0.7818 -0.5255 11.00000 0.05 0.31 Q7 1 0.5932 0.6905 0.5430 11.00000 0.05 0.30 Q8 1 0.2107 0.5871 0.3156 11.00000 0.05 0.29 Q9 1 0.0116 0.4978 0.6454 11.00000 0.05 0.28 Q10 1 0.3805 0.5602 0.3948 11.00000 0.05 0.27