TITL 2009src0138 in Pbca CELL 0.71073 11.8719 15.0801 15.5429 90.000 90.000 90.000 ZERR 8.00 0.0003 0.0003 0.0003 0.000 0.000 0.000 LATT 1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM - X, 1/2 + Y, 1/2 - Z SYMM 1/2 + X, 1/2 - Y, - Z SFAC C H N O SI CL UNIT 104 120 16 16 8 8 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 FMAP 2 PLAN 10 SIZE 0.14 0.23 0.34 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.056600 1.187300 FVAR 0.40666 MOLE 1 C2 1 0.279735 -0.074687 0.675579 11.00000 0.02118 0.01833 = 0.02064 0.00129 0.00144 -0.00112 C3 1 0.268875 -0.128102 0.599421 11.00000 0.02659 0.01926 = 0.02521 0.00058 -0.00330 -0.00215 AFIX 43 H3 2 0.198908 -0.156096 0.587501 11.00000 -1.20000 AFIX 0 C4 1 0.355854 -0.139455 0.544346 11.00000 0.03473 0.01487 = 0.01938 -0.00099 -0.00161 0.00400 AFIX 43 H4 2 0.345099 -0.173407 0.493521 11.00000 -1.20000 AFIX 0 C5 1 0.462150 -0.101744 0.561134 11.00000 0.03020 0.02154 = 0.02152 0.00122 0.00610 0.00249 AFIX 43 H5 2 0.523111 -0.110449 0.522452 11.00000 -1.20000 AFIX 0 C6 1 0.475776 -0.052910 0.633360 11.00000 0.02202 0.02299 = 0.02195 0.00100 0.00623 0.00085 AFIX 43 H6 2 0.547177 -0.027432 0.645627 11.00000 -1.20000 AFIX 0 C7 1 0.403576 0.017763 0.764207 11.00000 0.01615 0.02112 = 0.01558 -0.00043 0.00106 -0.00375 AFIX 13 H7 2 0.483789 0.037988 0.763471 11.00000 -1.20000 AFIX 0 C9 1 0.450625 -0.109169 0.860605 11.00000 0.01944 0.02133 = 0.02385 -0.00143 0.00203 0.00259 AFIX 43 H9 2 0.509662 -0.126182 0.822790 11.00000 -1.20000 AFIX 0 C10 1 0.428566 -0.158235 0.932259 11.00000 0.02799 0.02250 = 0.02563 0.00405 0.00260 0.00467 AFIX 43 H10 2 0.472237 -0.209274 0.945335 11.00000 -1.20000 AFIX 0 C11 1 0.339659 -0.131758 0.986600 11.00000 0.03163 0.02353 = 0.02132 0.00129 0.00524 -0.00194 AFIX 43 H11 2 0.322695 -0.166052 1.036206 11.00000 -1.20000 AFIX 0 C12 1 0.277754 -0.058053 0.969322 11.00000 0.02583 0.02263 = 0.01929 -0.00120 0.00627 -0.00015 AFIX 43 H12 2 0.218004 -0.040981 1.006451 11.00000 -1.20000 AFIX 0 C13 1 0.303215 -0.007091 0.895543 11.00000 0.01966 0.02004 = 0.01844 -0.00267 0.00261 -0.00181 C15 1 0.381647 0.211938 0.839524 11.00000 0.02994 0.02568 = 0.02724 -0.00470 0.00308 -0.00234 AFIX 137 H15A 2 0.384680 0.266482 0.805326 11.00000 -1.50000 H15B 2 0.458361 0.193061 0.853901 11.00000 -1.50000 H15C 2 0.339355 0.222942 0.892608 11.00000 -1.50000 AFIX 0 C16 1 0.168062 0.151639 0.734752 11.00000 0.02095 0.02491 = 0.02671 0.00392 0.00362 -0.00008 AFIX 137 H16A 2 0.113674 0.150082 0.782159 11.00000 -1.50000 H16B 2 0.145759 0.108756 0.690546 11.00000 -1.50000 H16C 2 0.169739 0.211290 0.709766 11.00000 -1.50000 AFIX 0 N1 3 0.387451 -0.039637 0.689375 11.00000 0.01950 0.01788 = 0.01585 -0.00072 0.00177 -0.00042 N8 3 0.387741 -0.035511 0.843242 11.00000 0.01843 0.02002 = 0.01597 0.00020 0.00152 0.00010 O2 4 0.203254 -0.057716 0.727694 11.00000 0.01930 0.03078 = 0.02594 -0.00428 0.00390 -0.00432 O13 4 0.252011 0.064735 0.873743 11.00000 0.02372 0.02210 = 0.02130 0.00147 0.00562 0.00427 SI14 5 0.310141 0.122828 0.776016 11.00000 0.01694 0.01874 = 0.01858 -0.00086 0.00153 -0.00051 CL17 6 0.390423 0.166147 0.643510 11.00000 0.01934 0.02415 = 0.02082 0.00330 0.00170 -0.00057 HKLF 4 REM 2009src0138 in Pbca REM R1 = 0.0414 for 2496 Fo > 4sig(Fo) and 0.0598 for all 3187 data REM 174 parameters refined using 0 restraints END WGHT 0.0554 1.2225 REM Highest difference peak 0.276, deepest hole -0.398, 1-sigma level 0.069 Q1 1 0.3985 0.1631 0.9064 11.00000 0.05 0.28 Q2 1 0.3865 0.1701 0.8113 11.00000 0.05 0.27 Q3 1 0.4007 0.0737 0.7719 11.00000 0.05 0.27 Q4 1 0.2806 -0.1174 0.6394 11.00000 0.05 0.25 Q5 1 0.3969 0.1192 0.7142 11.00000 0.05 0.25 Q6 1 0.1351 0.0077 0.6891 11.00000 0.05 0.24 Q7 1 0.3179 0.1258 0.9437 11.00000 0.05 0.23 Q8 1 0.3087 0.1264 0.6837 11.00000 0.05 0.23 Q9 1 0.2026 0.1298 0.7697 11.00000 0.05 0.22 Q10 1 0.2932 0.2567 0.8910 11.00000 0.05 0.22