TITL 06skc0053c2c in C2/c CELL 0.71073 9.1937 13.5734 10.5047 90.000 99.252 90.000 ZERR 4.00 0.0006 0.0006 0.0005 0.000 0.004 0.000 LATT 7 SYMM - X, Y, 1/2 - Z SFAC C H N O UNIT 40 64 16 20 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 EQIV_$1 -x+1/2, -y+1/2, -z+2 HTAB N21 O1A_$1 EQIV_$2 x, y, z+1 HTAB N21 O1B_$2 EQIV_$3 x, -y+1, z+1/2 HTAB N23 O1B_$3 EQIV_$4 -x, y, -z+3/2 HTAB O1W O1A_$4 EQIV_$5 -X, Y, Z DFIX 0.84 0.02 O1W H1W DANG 1.35 0.02 H1W H1W_$5 FMAP 2 PLAN 10 SIZE 0.02 0.07 0.15 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.036100 1.401900 FVAR 0.46358 MOLE 1 C1 1 0.210875 0.298196 0.518252 11.00000 0.01791 0.01689 = 0.01839 -0.00213 0.00499 -0.00272 O1A 4 0.182111 0.302420 0.630785 11.00000 0.02888 0.01994 = 0.01938 0.00010 0.01028 0.00289 O1B 4 0.184200 0.362886 0.433243 11.00000 0.03491 0.01725 = 0.02095 0.00164 0.00779 0.00360 MOLE 2 C22 1 0.192636 0.418231 1.147605 11.00000 0.02452 0.02022 = 0.02176 -0.00134 0.00735 0.00069 AFIX 43 H22 2 0.120770 0.445395 1.193106 11.00000 -1.20000 AFIX 0 C24 1 0.338220 0.395211 1.001960 11.00000 0.01876 0.02162 = 0.01947 -0.00181 0.00301 -0.00195 C25 1 0.365222 0.323563 1.092589 11.00000 0.02271 0.02377 = 0.02307 -0.00079 0.00606 0.00345 AFIX 43 H25 2 0.435093 0.271823 1.094283 11.00000 -1.20000 AFIX 0 C26 1 0.402300 0.414517 0.883335 11.00000 0.02556 0.03612 = 0.02299 0.00197 0.00678 -0.00233 AFIX 137 H26A 2 0.493366 0.376471 0.886219 11.00000 -1.50000 H26B 2 0.424180 0.484916 0.877952 11.00000 -1.50000 H26C 2 0.331650 0.394907 0.807540 11.00000 -1.50000 AFIX 0 N21 3 0.273243 0.339311 1.181569 11.00000 0.02683 0.02085 = 0.01922 0.00287 0.00577 0.00125 AFIX 43 H21 2 0.268855 0.302722 1.250004 11.00000 -1.20000 AFIX 0 N23 3 0.229030 0.453256 1.038982 11.00000 0.02337 0.01726 = 0.02009 0.00148 0.00519 0.00099 AFIX 43 H23 2 0.189645 0.505394 0.997084 11.00000 -1.20000 AFIX 0 MOLE 3 O1W 4 0.000000 0.423138 0.750000 10.50000 0.03142 0.01904 = 0.04510 0.00000 0.02258 0.00000 H1W 2 -0.069882 0.388786 0.782605 11.00000 0.07804 HKLF 4 REM 06skc0053c2c in C2/c REM R1 = 0.0485 for 1187 Fo > 4sig(Fo) and 0.0664 for all 1488 data REM 92 parameters refined using 2 restraints END WGHT 0.0361 1.4016 REM Highest difference peak 0.297, deepest hole -0.304, 1-sigma level 0.068 Q1 1 -0.0289 0.3807 0.8096 11.00000 0.05 0.30 Q2 1 0.4808 0.2699 1.1559 11.00000 0.05 0.23 Q3 1 0.0000 0.5016 0.7500 10.50000 0.05 0.21 Q4 1 0.5086 0.3982 1.1573 11.00000 0.05 0.20 Q5 1 0.0203 0.4514 1.2037 11.00000 0.05 0.20 Q6 1 0.0000 0.3403 0.7500 10.50000 0.05 0.20 Q7 1 0.2500 0.2500 0.5000 10.50000 0.05 0.19 Q8 1 0.0438 0.2754 0.3816 11.00000 0.05 0.18 Q9 1 0.5000 0.3625 1.2500 10.50000 0.05 0.18 Q10 1 0.3258 0.3384 1.0155 11.00000 0.05 0.18