TITL 2007may0002 in I4(1)/a CELL 0.71073 22.5496 22.5496 6.3581 90.000 90.000 90.000 ZERR 16.00 0.0004 0.0004 0.0002 0.000 0.000 0.000 LATT 2 SYMM 1/2 - X, - Y, 1/2 + Z SYMM 3/4 - Y, 1/4 + X, 1/4 + Z SYMM 3/4 + Y, 3/4 - X, 3/4 + Z SFAC C H O UNIT 144 160 48 MERG 2 OMIT -3.00 55.00 OMIT -1 2 1 FMAP 2 PLAN 5 SIZE 0.12 0.12 0.30 ACTA EQIV $1 y - 1/4, -x + 3/4, z - 1/4 HTAB O3 O3_$1 BOND $H L.S. 6 TEMP -153.00 WGHT 0.050900 1.982100 EXTI 0.001899 FVAR 0.29151 C1 1 0.283765 0.373562 0.404163 11.00000 0.02945 0.03007 = 0.02129 0.00174 -0.00107 -0.00760 AFIX 23 H1A 2 0.325614 0.381764 0.441162 11.00000 -1.20000 H1B 2 0.261371 0.411242 0.413008 11.00000 -1.20000 AFIX 0 C2 1 0.280346 0.349343 0.183301 11.00000 0.01944 0.02514 = 0.02388 -0.00189 -0.00113 0.00072 AFIX 13 H2 2 0.299220 0.309216 0.181499 11.00000 -1.20000 AFIX 0 C3 1 0.185488 0.314549 0.277987 11.00000 0.02180 0.01789 = 0.02426 -0.00025 0.00299 0.00186 C4 1 0.130477 0.291675 0.223214 11.00000 0.02296 0.02621 = 0.03024 -0.00247 -0.00139 0.00328 AFIX 43 H4 2 0.115775 0.297116 0.084529 11.00000 -1.20000 AFIX 0 C5 1 0.096895 0.260979 0.369388 11.00000 0.02044 0.02703 = 0.04243 -0.00589 0.00562 -0.00076 AFIX 43 H5 2 0.059325 0.245322 0.330831 11.00000 -1.20000 AFIX 0 C6 1 0.118188 0.253087 0.572578 11.00000 0.02932 0.02427 = 0.03920 -0.00074 0.01478 -0.00068 AFIX 43 H6 2 0.095517 0.231292 0.672003 11.00000 -1.20000 AFIX 0 C7 1 0.172370 0.276920 0.630423 11.00000 0.03195 0.02495 = 0.02466 -0.00109 0.00708 0.00338 AFIX 43 H7 2 0.186701 0.271786 0.769742 11.00000 -1.20000 AFIX 0 C8 1 0.205801 0.308397 0.484288 11.00000 0.02193 0.02036 = 0.02433 -0.00346 0.00083 0.00220 C9 1 0.310061 0.387307 0.018773 11.00000 0.02547 0.02729 = 0.02373 0.00016 -0.00035 -0.00174 AFIX 23 H9A 2 0.353219 0.388314 0.047120 11.00000 -1.20000 H9B 2 0.304198 0.368799 -0.120882 11.00000 -1.20000 AFIX 0 O1 3 0.259249 0.331170 0.549498 11.00000 0.02998 0.03343 = 0.02074 0.00304 -0.00327 -0.00801 O2 3 0.218480 0.342931 0.125799 11.00000 0.02109 0.02825 = 0.02176 0.00267 -0.00211 -0.00309 O3 3 0.288312 0.446357 0.012322 11.00000 0.03385 0.02304 = 0.03307 0.00182 -0.00795 -0.00399 H1O 2 0.256606 0.447486 -0.066905 11.00000 0.05937 HKLF 4 REM 2007may0002 in I4(1)/a REM R1 = 0.0467 for 1345 Fo > 4sig(Fo) and 0.0720 for all 1858 data REM 114 parameters refined using 0 restraints END WGHT 0.0485 2.1342 REM Highest difference peak 0.227, deepest hole -0.178, 1-sigma level 0.050 Q1 1 0.2664 0.3741 0.2775 11.00000 0.05 0.23 Q2 1 0.1179 0.2486 0.4652 11.00000 0.05 0.21 Q3 1 0.3392 0.3621 0.4693 11.00000 0.05 0.19 Q4 1 0.2725 0.3324 0.7104 11.00000 0.05 0.18 Q5 1 0.1541 0.2456 0.5961 11.00000 0.05 0.17