TITL 2008src0909 in P2(1)/c CELL 0.71073 7.6666 18.2992 8.9265 90.000 114.370 90.000 ZERR 2.00 0.0004 0.0014 0.0005 0.000 0.004 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O SI CL UNIT 32 48 4 6 4 8 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 EQIV_$1 -x+3, -y+1, -z+2 FREE O1 O1_$1 DFIX -0.1 0.02 O1 O1_$1 EQIV_$2 x+1, y, z HTAB O2 CL1_$2 FMAP 2 PLAN 10 SIZE 0.07 0.14 0.21 ACTA BOND $H L.S. 8 TEMP -153.00 WGHT 0.050200 2.793400 FVAR 0.50204 MOLE 1 C2 1 1.245673 0.660267 0.823956 11.00000 0.03787 0.02003 = 0.02279 0.00003 0.01639 -0.00032 C3 1 1.065774 0.672236 0.695524 11.00000 0.03876 0.02201 = 0.02650 -0.00150 0.01314 -0.00245 AFIX 43 H3 2 1.052757 0.673537 0.585008 11.00000 -1.20000 AFIX 0 C4 1 0.909407 0.682017 0.729076 11.00000 0.03387 0.02475 = 0.03679 -0.00014 0.00879 -0.00123 AFIX 43 H4 2 0.787314 0.690653 0.642343 11.00000 -1.20000 AFIX 0 C5 1 0.929851 0.679252 0.892699 11.00000 0.03288 0.02923 = 0.04243 -0.00184 0.02309 -0.00238 AFIX 43 H5 2 0.822027 0.686502 0.917650 11.00000 -1.20000 AFIX 0 C6 1 1.104372 0.666179 1.014449 11.00000 0.04184 0.02257 = 0.03255 -0.00154 0.02481 -0.00339 AFIX 43 H6 2 1.118379 0.664112 1.125187 11.00000 -1.20000 AFIX 0 C7 1 1.450299 0.640205 1.117027 11.00000 0.03401 0.02523 = 0.01816 0.00088 0.01145 0.00041 AFIX 23 H7A 2 1.457588 0.665227 1.217775 11.00000 -1.20000 H7B 2 1.553589 0.659876 1.089257 11.00000 -1.20000 AFIX 0 C9 1 1.290031 0.497834 1.204892 11.00000 0.04844 0.02180 = 0.03616 0.00029 0.02190 0.00317 AFIX 137 H9A 2 1.172485 0.495277 1.103497 11.00000 -1.50000 H9B 2 1.267924 0.528474 1.285424 11.00000 -1.50000 H9C 2 1.326694 0.448548 1.249851 11.00000 -1.50000 AFIX 0 C10 1 1.719156 0.532164 1.343196 11.00000 0.03671 0.03398 = 0.02664 -0.00033 0.01234 -0.00400 AFIX 23 H10A 2 1.707414 0.557390 1.436716 11.00000 -1.20000 H10B 2 1.749394 0.480178 1.373479 11.00000 -1.20000 AFIX 0 N1 3 1.262168 0.655814 0.980188 11.00000 0.03169 0.01864 = 0.02116 -0.00120 0.01352 -0.00110 O1 4 1.520463 0.502544 1.003286 10.50000 0.02183 O2 4 1.406840 0.650188 0.806856 11.00000 0.03597 0.04157 = 0.01883 0.00375 0.01672 0.00706 AFIX 147 H2 2 1.384251 0.650108 0.706424 11.00000 -1.50000 AFIX 0 SI1 5 1.488544 0.538704 1.158450 11.00000 0.03571 0.02447 = 0.01924 0.00009 0.01252 0.00178 CL1 6 0.382872 0.668743 0.480489 11.00000 0.03963 0.03294 = 0.02130 0.00082 0.01738 0.00161 CL2 6 1.908575 0.572668 1.304379 11.00000 0.03196 0.09025 = 0.04549 0.00427 0.01651 -0.00593 HKLF 4 REM 2008src0909 in P2(1)/c REM R1 = 0.0631 for 1824 Fo > 4sig(Fo) and 0.0978 for all 2606 data REM 124 parameters refined using 0 restraints END WGHT 0.0502 2.7935 REM Highest difference peak 1.332, deepest hole -0.548, 1-sigma level 0.100 Q1 1 1.6099 0.5524 1.1757 11.00000 0.05 1.33 Q2 1 1.4705 0.5003 1.3032 11.00000 0.05 0.54 Q3 1 1.3461 0.5185 1.1755 11.00000 0.05 0.42 Q4 1 1.6791 0.5741 1.5228 11.00000 0.05 0.36 Q5 1 1.5744 0.5183 1.2697 11.00000 0.05 0.35 Q6 1 1.4437 0.5974 1.1636 11.00000 0.05 0.33 Q7 1 1.1219 0.4626 1.2593 11.00000 0.05 0.32 Q8 1 0.9803 0.7214 0.5119 11.00000 0.05 0.31 Q9 1 0.2762 0.6705 0.4873 11.00000 0.05 0.30 Q10 1 1.7656 0.4368 1.5185 11.00000 0.05 0.30