TITL 2009src0288cc in Cc CELL 0.71073 10.6695 17.3082 7.7714 90.000 116.560 90.000 ZERR 4.00 0.0009 0.0017 0.0006 0.000 0.003 0.000 LATT -7 SYMM X, - Y, 1/2 + Z SFAC C H N O SI CL UNIT 36 48 8 12 4 8 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 SADI Si1 C10 Si1 C11 Si1 C20 Si1 C21 EADP C10 C11 C20 C21 FMAP 2 PLAN 10 SIZE 0.02 0.05 0.12 ACTA BOND $H L.S. 8 TEMP -153.00 WGHT 0.051400 3.643600 FVAR 0.53693 0.64593 PART 1 C10 1 0.310557 0.779177 0.128741 21.00000 0.04238 0.05504 = 0.03957 0.01294 0.01146 -0.01148 AFIX 23 H10A 2 0.411921 0.767156 0.195047 21.00000 -1.20000 H10B 2 0.259974 0.732617 0.137897 21.00000 -1.20000 AFIX 0 CL1 6 0.266897 0.794192 -0.103773 21.00000 0.07219 0.05882 = 0.04307 -0.00810 0.03069 0.00662 C11 1 0.371609 0.951097 0.293357 21.00000 0.04238 0.05504 = 0.03957 0.01294 0.01146 -0.01148 AFIX 137 H11A 2 0.472643 0.941008 0.353629 21.00000 -1.50000 H11B 2 0.349475 0.986306 0.374711 21.00000 -1.50000 H11C 2 0.343321 0.974712 0.166772 21.00000 -1.50000 AFIX 0 PART 2 C20 1 0.368298 0.949092 0.258597 -21.00000 0.04238 0.05504 = 0.03957 0.01294 0.01146 -0.01148 AFIX 23 H20A 2 0.464115 0.950549 0.366124 -21.00000 -1.20000 H20B 2 0.374182 0.953850 0.135466 -21.00000 -1.20000 AFIX 0 CL2 6 0.271235 1.017131 0.280393 -21.00000 0.07493 0.03821 = 0.05006 -0.00306 0.02655 -0.00289 C21 1 0.300971 0.770023 0.146641 -21.00000 0.04238 0.05504 = 0.03957 0.01294 0.01146 -0.01148 AFIX 137 H21A 2 0.270751 0.780348 0.009785 -21.00000 -1.50000 H21B 2 0.245108 0.727682 0.160343 -21.00000 -1.50000 H21C 2 0.400229 0.755513 0.207862 -21.00000 -1.50000 AFIX 0 MOLE 1 PART 0 C2 1 -0.118239 0.867292 0.217856 11.00000 0.04127 0.04136 = 0.03538 -0.00350 0.01763 -0.00277 AFIX 43 H2 2 -0.112864 0.852785 0.338868 11.00000 -1.20000 AFIX 0 C3 1 -0.247297 0.882471 0.069496 11.00000 0.03427 0.05715 = 0.04265 -0.00466 0.01796 0.00105 C4 1 -0.248812 0.902579 -0.108657 11.00000 0.03513 0.03775 = 0.03965 -0.00150 0.00573 0.00293 AFIX 43 H4 2 -0.335588 0.912690 -0.217431 11.00000 -1.20000 AFIX 0 C5 1 -0.127604 0.907518 -0.125281 11.00000 0.03647 0.03396 = 0.02968 -0.00062 0.00611 -0.00229 C6 1 0.004683 0.891670 0.031461 11.00000 0.03361 0.04084 = 0.03563 0.00213 0.00914 -0.00628 C7 1 -0.379340 0.878449 0.088869 11.00000 0.03517 0.09491 = 0.05447 -0.00566 0.01685 0.00860 AFIX 137 H7A 2 -0.399109 0.929115 0.127520 11.00000 -1.50000 H7B 2 -0.369521 0.839982 0.186642 11.00000 -1.50000 H7C 2 -0.456593 0.863592 -0.034760 11.00000 -1.50000 AFIX 0 C9 1 0.139295 0.852065 0.356881 11.00000 0.02992 0.05950 = 0.03247 0.01279 0.00603 -0.00589 AFIX 23 H9A 2 0.137378 0.798962 0.402979 11.00000 -1.20000 H9B 2 0.163189 0.888055 0.466114 11.00000 -1.20000 AFIX 0 N1 3 0.000246 0.871939 0.200253 11.00000 0.03886 0.04231 = 0.02485 -0.00019 0.00835 -0.00761 N8 3 -0.136239 0.926622 -0.312099 11.00000 0.04783 0.04068 = 0.03217 0.00585 0.01029 -0.00250 O6 4 0.121900 0.893696 0.032075 11.00000 0.02744 0.08217 = 0.03846 0.02056 0.00628 -0.01013 O8A 4 -0.251918 0.928125 -0.450871 11.00000 0.04595 0.06388 = 0.03925 0.01242 -0.00275 -0.00697 O8B 4 -0.029253 0.941015 -0.326617 11.00000 0.05097 0.09424 = 0.04009 0.01873 0.01590 0.00463 SI1 5 0.275816 0.858852 0.264890 11.00000 0.02913 0.06704 = 0.03249 0.01254 0.00407 -0.01024 CL3 6 0.436082 0.811182 0.554448 11.00000 0.03648 0.05709 = 0.03592 0.00817 0.00156 -0.00435 HKLF 4 REM 2009src0288cc in Cc REM R1 = 0.0664 for 2166 Fo > 4sig(Fo) and 0.0982 for all 2873 data REM 167 parameters refined using 8 restraints END WGHT 0.0514 3.6332 REM Highest difference peak 0.716, deepest hole -0.364, 1-sigma level 0.084 Q1 1 0.4560 0.7423 0.1897 11.00000 0.05 0.72 Q2 1 0.1806 0.8539 0.2722 11.00000 0.05 0.38 Q3 1 -0.2808 0.9284 -0.3474 11.00000 0.05 0.38 Q4 1 -0.0348 0.8907 -0.3343 11.00000 0.05 0.34 Q5 1 -0.1448 0.9300 -0.4574 11.00000 0.05 0.32 Q6 1 -0.3005 0.8883 0.0941 11.00000 0.05 0.31 Q7 1 0.1425 0.8705 -0.0191 11.00000 0.05 0.31 Q8 1 0.4253 0.7465 -0.0741 11.00000 0.05 0.29 Q9 1 0.2004 0.8740 0.1361 11.00000 0.05 0.29 Q10 1 -0.2448 0.8825 -0.0017 11.00000 0.05 0.29