TITL 2008lsh009 in P-1 CELL 0.71073 5.0214 6.8411 12.2219 89.465 80.477 79.234 ZERR 2.00 0.0003 0.0005 0.0010 0.004 0.004 0.004 LATT 1 SFAC C H N O UNIT 18 18 2 6 MERG 2 OMIT -3.00 55.00 FMAP 2 PLAN 5 ACTA DFIX 0.84 0.02 O3 H3O BOND $H L.S. 6 EQIV $1 x-1, y, z EQIV $2 -x+1, -y+1, -z+2 HTAB N1 O1_$1 HTAB O3 O2_$2 SIZE 0.12 0.08 0.02 TEMP -153.00 WGHT 0.024000 0.632400 FVAR 1.09401 C1 1 0.652975 -0.284255 0.732023 11.00000 0.02292 0.01936 = 0.02455 -0.00311 -0.00108 -0.00694 C2 1 0.826697 -0.265710 0.806872 11.00000 0.02496 0.02122 = 0.02822 -0.00047 -0.00587 -0.00296 AFIX 43 H2 2 0.967626 -0.374161 0.817826 11.00000 -1.20000 AFIX 0 C3 1 0.793846 -0.088689 0.865469 11.00000 0.02729 0.02410 = 0.02626 -0.00106 -0.00861 -0.00526 AFIX 43 H3 2 0.915124 -0.075322 0.915747 11.00000 -1.20000 AFIX 0 C4 1 0.584681 0.070725 0.851700 11.00000 0.02305 0.02013 = 0.02174 -0.00091 -0.00212 -0.00531 C5 1 0.407346 0.049851 0.777922 11.00000 0.02505 0.02223 = 0.02999 0.00084 -0.00652 -0.00282 AFIX 43 H5 2 0.262349 0.156607 0.768820 11.00000 -1.20000 AFIX 0 C6 1 0.442286 -0.126374 0.717860 11.00000 0.02537 0.02481 = 0.03008 -0.00246 -0.00908 -0.00454 AFIX 43 H6 2 0.322586 -0.139763 0.666933 11.00000 -1.20000 AFIX 0 C7 1 0.914189 -0.583393 0.626453 11.00000 0.02786 0.02001 = 0.02381 0.00104 -0.00430 -0.00379 C8 1 0.884020 -0.770095 0.568884 11.00000 0.03430 0.02193 = 0.03137 -0.00396 -0.00414 -0.00446 AFIX 137 H8A 2 1.021846 -0.795866 0.501295 11.00000 -1.50000 H8B 2 0.699587 -0.753033 0.549366 11.00000 -1.50000 H8C 2 0.911018 -0.882726 0.618575 11.00000 -1.50000 AFIX 0 C9 1 0.548388 0.260383 0.914095 11.00000 0.02562 0.01953 = 0.02415 -0.00047 -0.00434 -0.00432 N1 3 0.675340 -0.463917 0.671226 11.00000 0.02225 0.02125 = 0.03024 -0.00387 -0.00692 -0.00455 H1N 2 0.524157 -0.488524 0.656579 11.00000 -1.20000 O1 4 1.142269 -0.545733 0.631666 11.00000 0.02480 0.02804 = 0.03514 -0.00339 -0.00647 -0.00608 O2 4 0.350727 0.396849 0.907990 11.00000 0.03323 0.02051 = 0.03316 -0.00359 -0.00845 -0.00081 O3 4 0.736551 0.271822 0.974052 11.00000 0.03199 0.02407 = 0.03762 -0.00809 -0.01246 -0.00338 H3O 2 0.700048 0.384212 1.010675 11.00000 -1.50000 HKLF 4 REM 2008lsh009 in P-1 REM R1 = 0.0644 for 1328 Fo > 4sig(Fo) and 0.0999 for all 1841 data REM 125 parameters refined using 1 restraints END WGHT 0.0212 0.6178 REM Highest difference peak 0.314, deepest hole -0.271, 1-sigma level 0.066 Q1 1 0.7997 -0.2585 0.7418 11.00000 0.05 0.31 Q2 1 0.8290 -0.2385 0.9855 11.00000 0.05 0.23 Q3 1 0.2194 0.1480 0.8615 11.00000 0.05 0.22 Q4 1 0.8379 0.4802 0.9589 11.00000 0.05 0.22 Q5 1 0.5085 -0.2235 0.7454 11.00000 0.05 0.21