TITL 2009lsh011 in Cc CELL 0.71073 3.8456 22.1895 9.4477 90.000 90.048 90.000 ZERR 4.00 0.0010 0.0045 0.0024 0.000 0.015 0.000 LATT -7 SYMM X, - Y, 1/2 + Z SFAC C H N O UNIT 36 32 8 4 MERG 2 OMIT -3.00 50.00 TWIN DFIX 1.4 0.02 N1A C7A ISOR 0.01 N1B ISOR 0.005 N1A FMAP 2 PLAN 5 SIZE 0.01 0.02 0.38 EQIV $1 x, -y+1, z+1/2 EQIV $2 x, -y+1, z-1/2 HTAB N1A O1A_$1 HTAB N1B O1B_$2 HTAB BOND $H ACTA L.S. 12 TEMP -153.00 WGHT 0.041200 0.905600 BASF 2.24462 FVAR 0.72226 0.50503 C1 1 0.874620 0.599420 0.098977 11.00000 0.04175 0.02231 = 0.05518 0.00017 0.00341 -0.00492 C2 1 0.796462 0.627977 -0.028652 11.00000 0.03990 0.02907 = 0.04371 -0.00275 0.00282 -0.00368 AFIX 43 H2 2 0.850865 0.609022 -0.116033 11.00000 -1.20000 AFIX 0 C3 1 0.640021 0.683793 -0.027322 11.00000 0.05569 0.02600 = 0.04140 0.00443 0.00165 -0.00130 AFIX 43 H3 2 0.585357 0.702931 -0.114494 11.00000 -1.20000 AFIX 0 C4 1 0.561274 0.712410 0.098016 11.00000 0.03500 0.02781 = 0.04655 -0.00108 0.00003 -0.00556 C5 1 0.637828 0.683494 0.226635 11.00000 0.05479 0.02373 = 0.03942 -0.00584 0.00296 -0.00149 AFIX 43 H5 2 0.582104 0.702577 0.313724 11.00000 -1.20000 AFIX 0 C6 1 0.792807 0.627785 0.226896 11.00000 0.04788 0.02664 = 0.04712 0.00516 -0.00457 -0.00167 AFIX 43 H6 2 0.844616 0.608451 0.314116 11.00000 -1.20000 AFIX 0 PART 1 C7A 1 1.131141 0.503213 0.015261 21.00000 0.05938 0.02289 = 0.05612 0.00207 0.00262 0.00017 C8A 1 1.313988 0.446557 0.068617 21.00000 0.07316 0.03088 = 0.04655 -0.00321 -0.00614 0.00200 AFIX 137 H8A1 2 1.485813 0.433393 -0.001412 21.00000 -1.50000 H8A2 2 1.142230 0.414528 0.083152 21.00000 -1.50000 H8A3 2 1.431353 0.455364 0.158377 21.00000 -1.50000 AFIX 0 N1A 3 1.047441 0.542941 0.122460 21.00000 0.04247 0.03000 = 0.03291 -0.00296 0.00021 -0.00345 AFIX 43 H1A 2 1.103002 0.533113 0.209838 21.00000 -1.20000 AFIX 0 O1A 4 1.069021 0.513425 -0.109106 21.00000 0.06141 0.03456 = 0.04094 -0.00175 -0.01017 0.00381 PART 2 SAME C7A > O1A C7B 1 1.126464 0.503554 0.181069 -21.00000 0.05141 0.02877 = 0.04570 0.00776 -0.00482 -0.01673 C8B 1 1.313225 0.446866 0.129641 -21.00000 0.03742 0.02676 = 0.05786 -0.00304 0.00060 0.00129 AFIX 137 H8B1 2 1.166578 0.411547 0.147352 -21.00000 -1.50000 H8B2 2 1.533742 0.442417 0.180646 -21.00000 -1.50000 H8B3 2 1.359139 0.450276 0.027940 -21.00000 -1.50000 AFIX 0 N1B 3 1.035999 0.542209 0.074877 -21.00000 0.05466 0.02182 = 0.03167 0.00660 -0.01329 -0.00793 AFIX 43 H1B 2 1.079132 0.531396 -0.012987 -21.00000 -1.20000 AFIX 0 O1B 4 1.073885 0.512563 0.306008 -21.00000 0.07551 0.03138 = 0.04363 0.00351 0.00274 -0.00623 PART 0 C9 1 0.402139 0.771184 0.099096 11.00000 0.04446 0.03205 = 0.03863 -0.00282 -0.00625 -0.00327 N2 3 0.280671 0.818336 0.099428 11.00000 0.06606 0.03191 = 0.05554 -0.00062 0.00102 0.00212 HKLF 4 REM 2009lsh011 in Cc REM R1 = 0.0699 for 893 Fo > 4sig(Fo) and 0.1246 for all 1348 data REM 149 parameters refined using 21 restraints END WGHT 0.0411 0.9029 REM Highest difference peak 0.249, deepest hole -0.194, 1-sigma level 0.052 Q1 1 0.0514 0.7403 0.1064 11.00000 0.05 0.25 Q2 1 0.8133 0.7645 0.0949 11.00000 0.05 0.24 Q3 1 0.1432 0.8707 0.1440 11.00000 0.05 0.20 Q4 1 1.3284 0.5776 -0.0909 11.00000 0.05 0.18 Q5 1 0.0092 0.8243 0.0994 11.00000 0.05 0.17