TITL 2007may0012 in P2(1)/c CELL 0.71073 8.1628 7.9648 11.0496 90.000 95.230 90.000 ZERR 4.00 0.0003 0.0003 0.0004 0.000 0.002 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O UNIT 32 20 4 12 MERG 2 OMIT -3.00 55.00 FMAP 2 PLAN 10 ACTA BOND $H SIZE 0.1 0.1 0.08 L.S. 6 TEMP -153.00 WGHT 0.038700 0.357800 FVAR 1.83319 C1 1 0.559737 0.424769 1.182259 11.00000 0.02518 0.02361 = 0.02366 -0.00339 0.00107 0.00165 AFIX 43 H1 2 0.560240 0.543984 1.179615 11.00000 -1.20000 AFIX 0 C2 1 0.644653 0.330158 1.091518 11.00000 0.02247 0.02167 = 0.02005 -0.00094 0.00186 -0.00028 C3 1 0.751194 0.138146 0.982969 11.00000 0.02152 0.01927 = 0.02010 0.00126 0.00174 -0.00228 C4 1 0.660341 0.154826 1.079183 11.00000 0.02241 0.02060 = 0.02092 0.00100 0.00346 -0.00119 AFIX 43 H4 2 0.617507 0.068847 1.126873 11.00000 -1.20000 AFIX 0 C5 1 0.810502 -0.007976 0.924276 11.00000 0.01956 0.02369 = 0.01917 -0.00067 0.00386 -0.00157 C6 1 0.930610 -0.143772 0.784666 11.00000 0.02604 0.02607 = 0.02783 -0.00568 0.00684 0.00247 AFIX 43 H6 2 0.987955 -0.167335 0.715564 11.00000 -1.20000 AFIX 0 C7 1 0.876247 -0.260947 0.859083 11.00000 0.02488 0.02263 = 0.03458 -0.00310 0.00643 0.00039 AFIX 43 H7 2 0.887927 -0.379141 0.852152 11.00000 -1.20000 AFIX 0 C8 1 0.797895 -0.173534 0.950145 11.00000 0.02431 0.02367 = 0.02709 0.00160 0.00612 -0.00132 AFIX 43 H8 2 0.746948 -0.221581 1.015907 11.00000 -1.20000 AFIX 0 N1 3 0.719014 0.414812 1.009977 11.00000 0.03279 0.02062 = 0.02672 -0.00104 0.00810 0.00121 O1 4 0.489432 0.354732 1.259998 11.00000 0.02926 0.03006 = 0.02402 -0.00329 0.00614 0.00055 O2 4 0.788119 0.292255 0.939182 11.00000 0.03146 0.01928 = 0.02450 0.00124 0.00995 -0.00070 O3 4 0.891872 0.014572 0.822255 11.00000 0.02946 0.02273 = 0.02303 -0.00011 0.01000 0.00028 HKLF 4 REM 2007may0012 in P2(1)/c REM R1 = 0.0377 for 1487 Fo > 4sig(Fo) and 0.0430 for all 1637 data REM 109 parameters refined using 0 restraints END WGHT 0.0351 0.3685 REM Highest difference peak 0.243, deepest hole -0.221, 1-sigma level 0.042 Q1 1 0.6130 0.3790 1.1383 11.00000 0.05 0.24 Q2 1 0.8000 0.0583 0.9623 11.00000 0.05 0.23 Q3 1 0.9945 -0.1063 0.6990 11.00000 0.05 0.23 Q4 1 0.6635 0.2482 1.0961 11.00000 0.05 0.23 Q5 1 0.7537 -0.0841 0.9241 11.00000 0.05 0.22 Q6 1 0.7258 0.1311 1.0431 11.00000 0.05 0.21 Q7 1 0.8543 -0.2042 0.7998 11.00000 0.05 0.20 Q8 1 0.9419 -0.2012 0.8461 11.00000 0.05 0.20 Q9 1 0.6837 0.1324 1.0211 11.00000 0.05 0.19 Q10 1 0.8795 -0.2211 0.9310 11.00000 0.05 0.19