TITL 2007src0238 in P2(1)2(1)2(1) CELL 0.71073 7.2319 11.0720 18.1646 90.000 90.000 90.000 ZERR 4.00 0.0001 0.0003 0.0005 0.000 0.000 0.000 LATT -1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM 1/2 + X, 1/2 - Y, - Z SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O SI UNIT 52 84 4 8 4 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 ACTA FMAP 2 PLAN 10 SIZE 0.34 0.40 0.40 BOND $H L.S. 20 TEMP -153.00 WGHT 0.068800 0.036500 EXTI 0.211657 FVAR 1.07954 C1 1 0.072489 0.155426 0.096567 11.00000 0.03724 0.04443 = 0.02528 -0.00742 -0.00482 -0.00327 AFIX 137 H1A 2 0.074155 0.074727 0.118719 11.00000 -1.50000 H1B 2 0.079759 0.148181 0.042875 11.00000 -1.50000 H1C 2 -0.042408 0.196772 0.110098 11.00000 -1.50000 AFIX 0 C2 1 0.272578 0.398240 0.090758 11.00000 0.04119 0.02930 = 0.02672 0.00347 0.00820 0.00633 AFIX 137 H2A 2 0.154103 0.437393 0.101543 11.00000 -1.50000 H2B 2 0.289512 0.393021 0.037324 11.00000 -1.50000 H2C 2 0.373378 0.445733 0.112256 11.00000 -1.50000 AFIX 0 C3 1 0.498851 0.171147 0.106217 11.00000 0.03340 0.03884 = 0.03418 0.00500 0.01415 0.01045 AFIX 137 H3A 2 0.600987 0.218605 0.126720 11.00000 -1.50000 H3B 2 0.510933 0.167457 0.052528 11.00000 -1.50000 H3C 2 0.502501 0.089171 0.126512 11.00000 -1.50000 AFIX 0 C4 1 0.115321 0.222855 0.268040 11.00000 0.01638 0.01994 = 0.01730 -0.00065 0.00209 -0.00161 AFIX 13 H4 2 0.060292 0.142801 0.255014 11.00000 -1.20000 AFIX 0 C5 1 -0.030761 0.322493 0.259562 11.00000 0.01842 0.02153 = 0.02024 0.00213 0.00027 -0.00195 C6 1 -0.341144 0.393883 0.282438 11.00000 0.01913 0.02516 = 0.05958 -0.00171 0.00378 0.00101 AFIX 137 H6A 2 -0.289523 0.465880 0.258722 11.00000 -1.50000 H6B 2 -0.371916 0.412506 0.333738 11.00000 -1.50000 H6C 2 -0.453193 0.368686 0.256270 11.00000 -1.50000 AFIX 0 C7 1 -0.270355 0.180346 0.308731 11.00000 0.02186 0.02391 = 0.03440 0.00243 0.00404 -0.00500 AFIX 137 H7A 2 -0.184854 0.116507 0.293311 11.00000 -1.50000 H7B 2 -0.393997 0.163262 0.289261 11.00000 -1.50000 H7C 2 -0.275357 0.183364 0.362614 11.00000 -1.50000 AFIX 0 C8 1 0.184785 0.220516 0.347366 11.00000 0.01464 0.02770 = 0.01746 -0.00166 0.00246 0.00110 C9 1 0.241798 0.326811 0.381686 11.00000 0.02000 0.03163 = 0.02845 -0.00705 0.00340 -0.00310 AFIX 43 H9 2 0.229502 0.401881 0.356836 11.00000 -1.20000 AFIX 0 C10 1 0.316298 0.323306 0.451886 11.00000 0.02357 0.05211 = 0.02910 -0.01555 -0.00021 -0.00348 AFIX 43 H10 2 0.356110 0.395859 0.474869 11.00000 -1.20000 AFIX 0 C11 1 0.332853 0.214550 0.488565 11.00000 0.02597 0.07432 = 0.02089 -0.00683 -0.00485 0.00782 AFIX 43 H11 2 0.385634 0.212220 0.536436 11.00000 -1.20000 AFIX 0 C12 1 0.272686 0.109223 0.455652 11.00000 0.03751 0.04919 = 0.02654 0.00928 -0.00161 0.01312 AFIX 43 H12 2 0.281436 0.034791 0.481434 11.00000 -1.20000 AFIX 0 C13 1 0.199188 0.111719 0.384764 11.00000 0.02856 0.02808 = 0.02404 0.00125 -0.00024 0.00329 AFIX 43 H13 2 0.159000 0.039000 0.362081 11.00000 -1.20000 AFIX 0 N1 3 -0.205849 0.296825 0.280335 11.00000 0.01636 0.01956 = 0.02949 0.00220 0.00150 -0.00066 O1 4 0.270700 0.246817 0.221913 11.00000 0.01693 0.02852 = 0.01731 0.00015 0.00305 -0.00149 O2 4 0.013728 0.422262 0.236071 11.00000 0.02471 0.02118 = 0.04704 0.01058 0.00590 -0.00122 SI1 5 0.273980 0.244039 0.130811 11.00000 0.02220 0.02289 = 0.01754 -0.00042 0.00309 0.00241 HKLF 4 REM 2007src0238 in P2(1)2(1)2(1) REM R1 = 0.0457 for 3142 Fo > 4sig(Fo) and 0.0492 for all 3314 data REM 160 parameters refined using 0 restraints END WGHT 0.0688 0.0365 REM Highest difference peak 0.555, deepest hole -0.985, 1-sigma level 0.235 Q1 1 -0.5606 0.4304 0.2389 11.00000 0.05 0.53 Q2 1 -0.4069 0.0912 0.3879 11.00000 0.05 0.45 Q3 1 0.5391 0.1053 0.1165 11.00000 0.05 0.44 Q4 1 -0.0486 0.1590 0.1139 11.00000 0.05 0.43 Q5 1 -0.5297 0.3320 0.2555 11.00000 0.05 0.43 Q6 1 -0.5428 0.5164 0.2559 11.00000 0.05 0.42 Q7 1 0.4693 0.5234 0.1286 11.00000 0.05 0.42 Q8 1 -0.4437 0.1504 0.3807 11.00000 0.05 0.41 Q9 1 0.5120 0.5776 0.1194 11.00000 0.05 0.40 Q10 1 0.0438 0.2779 0.2597 11.00000 0.05 0.40