TITL 2009src0169 in P2(1) CELL 0.71073 8.4340 7.2540 9.6610 90.000 103.079 90.000 ZERR 2.00 0.0003 0.0002 0.0003 0.000 0.002 0.000 LATT -1 SYMM - X, 1/2 + Y, - Z SFAC C H N O SI I UNIT 16 28 2 4 2 2 MERG 2 OMIT -3.00 55.00 TWIN SHEL 7 0.77 FMAP 2 PLAN 10 SIZE 0.04 0.16 0.18 ACTA L.S. 8 TEMP -153.00 WGHT 0.000000 0.710400 BASF 0.48158 FVAR 0.56724 C2 1 1.065824 0.282762 0.368275 11.00000 0.01539 0.01499 = 0.01692 -0.00242 0.00380 -0.00301 C3 1 1.148127 0.263679 0.519580 11.00000 0.02426 0.02839 = 0.01295 0.00287 0.00104 -0.00010 AFIX 23 H3A 2 1.156460 0.131523 0.545804 11.00000 -1.20000 H3B 2 1.083068 0.326085 0.579148 11.00000 -1.20000 AFIX 0 C4 1 1.317399 0.347952 0.547569 11.00000 0.01760 0.02799 = 0.01748 -0.00530 -0.00454 -0.00095 AFIX 23 H4A 2 1.308833 0.483593 0.537208 11.00000 -1.20000 H4B 2 1.376708 0.319670 0.645925 11.00000 -1.20000 AFIX 0 C5 1 1.409541 0.270851 0.443561 11.00000 0.01316 0.02810 = 0.01938 -0.00164 -0.00482 0.00296 AFIX 23 H5A 2 1.516160 0.333812 0.457830 11.00000 -1.20000 H5B 2 1.430519 0.138180 0.463803 11.00000 -1.20000 AFIX 0 C6 1 1.320461 0.292902 0.291230 11.00000 0.01204 0.01261 = 0.02406 -0.00032 0.00376 -0.00582 C7 1 1.046001 0.305318 0.118354 11.00000 0.01701 0.01618 = 0.01090 0.00006 0.00063 -0.00491 AFIX 23 H7A 2 1.068554 0.200250 0.060285 11.00000 -1.20000 H7B 2 1.066760 0.421964 0.072273 11.00000 -1.20000 AFIX 0 C8 1 0.712969 0.083056 0.101778 11.00000 0.01254 0.02117 = 0.01944 -0.00192 0.00674 -0.00436 AFIX 137 H8A 2 0.783853 -0.023355 0.132297 11.00000 -1.50000 H8B 2 0.667942 0.075942 -0.000900 11.00000 -1.50000 H8C 2 0.623924 0.082734 0.151688 11.00000 -1.50000 AFIX 0 C9 1 0.722086 0.515272 0.119504 11.00000 0.02055 0.02045 = 0.02540 0.00244 -0.00056 -0.00222 AFIX 137 H9A 2 0.630806 0.509797 0.166648 11.00000 -1.50000 H9B 2 0.680643 0.538661 0.017831 11.00000 -1.50000 H9C 2 0.796080 0.614938 0.161150 11.00000 -1.50000 AFIX 0 N1 3 1.145747 0.293737 0.265834 11.00000 0.01234 0.01381 = 0.01476 -0.00377 0.00134 0.00236 O2 4 0.908409 0.283424 0.330518 11.00000 0.01214 0.03615 = 0.01613 0.00500 0.00392 0.00069 O6 4 1.382002 0.301299 0.190934 11.00000 0.01416 0.02471 = 0.02531 -0.00223 0.00619 0.00617 SI1 5 0.831395 0.296424 0.143479 11.00000 0.01194 0.01702 = 0.01618 0.00319 0.00196 0.00236 I1 6 1.189851 -0.197328 0.248333 11.00000 0.02050 0.01563 = 0.02004 -0.00104 0.00093 -0.00046 HKLF 4 REM 2009src0169 in P2(1) REM R1 = 0.0242 for 2426 Fo > 4sig(Fo) and 0.0271 for all 2582 data REM 121 parameters refined using 1 restraints END WGHT 0.0000 0.5116 REM Highest difference peak 0.510, deepest hole -0.424, 1-sigma level 0.089 Q1 1 1.2291 0.3015 0.2824 11.00000 0.05 0.51 Q2 1 1.1145 0.2889 0.2082 11.00000 0.05 0.40 Q3 1 0.8384 0.3051 0.3662 11.00000 0.05 0.39 Q4 1 1.5598 0.3006 0.3456 11.00000 0.05 0.38 Q5 1 1.2375 0.2962 0.5203 11.00000 0.05 0.35 Q6 1 1.3427 0.2733 0.3785 11.00000 0.05 0.35 Q7 1 1.1033 0.3093 0.3067 11.00000 0.05 0.35 Q8 1 1.4789 0.2978 0.2276 11.00000 0.05 0.34 Q9 1 1.2372 -0.2038 0.4063 11.00000 0.05 0.32 Q10 1 1.0308 -0.1903 0.2299 11.00000 0.05 0.32