TITL 2009src0664 in C2/c CELL 0.71073 13.3991 8.2341 22.8014 90.000 96.356 90.000 ZERR 8.00 0.0005 0.0003 0.0008 0.000 0.002 0.000 LATT 7 SYMM - X, Y, 1/2 - Z SFAC C H O UNIT 136 112 8 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 FMAP 2 PLAN 20 SIZE 0.10 0.30 0.30 ACTA BOND $H L.S. 10 TEMP -153.00 WGHT 0.092500 1.057200 FVAR 0.42010 MOLE 1 C1 1 0.631197 0.343597 0.661152 11.00000 0.02874 0.02478 = 0.02218 0.00346 0.00381 0.00010 C2 1 0.591311 0.463108 0.693316 11.00000 0.03414 0.03288 = 0.02465 0.00383 0.00882 0.00724 AFIX 43 H2 2 0.521106 0.464087 0.696139 11.00000 -1.20000 AFIX 0 C3 1 0.651965 0.583759 0.722088 11.00000 0.04624 0.03040 = 0.02418 -0.00233 0.00772 0.00684 AFIX 43 H3 2 0.622849 0.665211 0.744309 11.00000 -1.20000 AFIX 0 C4 1 0.752829 0.584465 0.718245 11.00000 0.04573 0.02660 = 0.02344 -0.00250 0.00218 -0.00243 AFIX 43 H4 2 0.793817 0.665725 0.738282 11.00000 -1.20000 AFIX 0 C5 1 0.902218 0.467693 0.680998 11.00000 0.03308 0.02996 = 0.02703 0.00372 -0.00025 -0.00880 AFIX 43 H5 2 0.941899 0.552096 0.700006 11.00000 -1.20000 AFIX 0 C6 1 0.946901 0.350967 0.650665 11.00000 0.02309 0.03976 = 0.03064 0.00572 0.00268 -0.00502 AFIX 43 H6 2 1.017366 0.353592 0.648817 11.00000 -1.20000 AFIX 0 C7 1 0.888095 0.225816 0.621920 11.00000 0.02620 0.03027 = 0.02949 0.00405 0.00691 0.00305 AFIX 43 H7 2 0.920207 0.143984 0.601407 11.00000 -1.20000 AFIX 0 C8 1 0.785695 0.219144 0.622806 11.00000 0.02644 0.02153 = 0.02164 0.00274 0.00415 0.00000 C9 1 0.737101 0.339730 0.654687 11.00000 0.02739 0.01929 = 0.01868 0.00327 0.00298 -0.00042 C10 1 0.796863 0.465083 0.684641 11.00000 0.03381 0.02318 = 0.01893 0.00399 0.00083 -0.00271 C11 1 0.731819 0.080465 0.590689 11.00000 0.02484 0.02274 = 0.02364 -0.00091 0.00635 0.00112 C12 1 0.739318 -0.075973 0.614421 11.00000 0.03572 0.02614 = 0.02271 0.00184 0.00307 -0.00095 AFIX 43 H12 2 0.776321 -0.092961 0.651917 11.00000 -1.20000 AFIX 0 C13 1 0.693607 -0.206748 0.584104 11.00000 0.03702 0.02075 = 0.02929 0.00017 0.00728 -0.00016 AFIX 43 H13 2 0.699506 -0.311844 0.601330 11.00000 -1.20000 AFIX 0 C14 1 0.639067 -0.187256 0.528772 11.00000 0.02539 0.02683 = 0.02909 -0.00575 0.00927 -0.00104 C15 1 0.631861 -0.031526 0.504761 11.00000 0.02784 0.03362 = 0.02533 -0.00065 0.00243 -0.00115 AFIX 43 H15 2 0.595357 -0.015093 0.467085 11.00000 -1.20000 AFIX 0 C16 1 0.677184 0.099778 0.535049 11.00000 0.03144 0.02456 = 0.02744 0.00347 0.00364 0.00287 AFIX 43 H16 2 0.671103 0.204804 0.517777 11.00000 -1.20000 AFIX 0 C17 1 0.589126 -0.330722 0.497107 11.00000 0.03589 0.03261 = 0.04000 -0.01035 0.00740 -0.00775 AFIX 137 H17A 2 0.635499 -0.423135 0.499947 11.00000 -1.50000 H17B 2 0.570786 -0.303107 0.455503 11.00000 -1.50000 H17C 2 0.528520 -0.359498 0.515219 11.00000 -1.50000 AFIX 0 O1 3 0.564842 0.229581 0.637577 11.00000 0.02669 0.03607 = 0.04258 -0.00851 0.00971 -0.00413 AFIX 147 H1 2 0.595420 0.159578 0.619587 11.00000 -1.50000 HKLF 4 REM 2009src0664 in C2/c REM R1 = 0.0553 for 2077 Fo > 4sig(Fo) and 0.0821 for all 2874 data REM 165 parameters refined using 0 restraints END WGHT 0.0865 1.2204 REM Highest difference peak 0.270, deepest hole -0.284, 1-sigma level 0.059 Q1 1 0.5791 -0.4279 0.5295 11.00000 0.05 0.27 Q2 1 0.5007 -0.2898 0.4822 11.00000 0.05 0.26 Q3 1 0.6653 0.0873 0.5883 11.00000 0.05 0.24 Q4 1 0.6352 -0.3914 0.4689 11.00000 0.05 0.23 Q5 1 0.9584 0.5645 0.7634 11.00000 0.05 0.20 Q6 1 0.7793 0.4979 0.7095 11.00000 0.05 0.19 Q7 1 0.8394 0.6391 0.7303 11.00000 0.05 0.17 Q8 1 0.6147 0.3742 0.6931 11.00000 0.05 0.17 Q9 1 0.8995 0.6828 0.7461 11.00000 0.05 0.16 Q10 1 0.6176 -0.0981 0.5225 11.00000 0.05 0.16 Q11 1 0.8623 0.5462 0.7177 11.00000 0.05 0.16 Q12 1 0.4803 0.4228 0.7060 11.00000 0.05 0.15 Q13 1 0.6266 -0.0471 0.4497 11.00000 0.05 0.15 Q14 1 0.9536 0.6070 0.7160 11.00000 0.05 0.15 Q15 1 0.6724 0.2411 0.6278 11.00000 0.05 0.15 Q16 1 1.0000 0.6876 0.7500 10.50000 0.05 0.15 Q17 1 0.7592 0.4143 0.6632 11.00000 0.05 0.15 Q18 1 0.5917 0.7227 0.7598 11.00000 0.05 0.14 Q19 1 0.8435 0.6042 0.7815 11.00000 0.05 0.14 Q20 1 1.0172 0.6609 0.7380 11.00000 0.05 0.14