TITL 2007src0078y in P2(1)/n CELL 0.71073 8.5795 8.5965 11.4708 90.000 98.957 90.000 ZERR 4.00 0.0003 0.0002 0.0003 0.000 0.002 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N O UNIT 28 40 16 12 MERG 2 OMIT -3.00 55.00 OMIT 4 0 4 SHEL 7 0.77 FMAP 2 PLAN 5 SIZE 0.36 0.22 0.15 ACTA EQIV $1 x-1/2, -y+1/2, z+1/2 EQIV $2 -x+2, -y, -z+2 EQIV $3 x, y-1, z HTAB N1 O11 HTAB N4 O2_$1 HTAB N4 O11_$1 HTAB O11 O1_$2 HTAB O11 N2_$3 HTAB BOND $H L.S. 8 TEMP -153.00 WGHT 0.043600 0.358300 EXTI 0.044432 FVAR 1.42042 MOLE 1 C1 1 0.823901 0.297167 0.934394 11.00000 0.01105 0.01513 = 0.01130 -0.00027 0.00096 -0.00096 C2 1 0.979507 0.371319 0.777351 11.00000 0.01401 0.01513 = 0.01221 -0.00059 0.00244 0.00024 C3 1 0.930425 0.540439 0.781190 11.00000 0.01847 0.01273 = 0.01429 0.00185 0.00596 0.00160 AFIX 23 H3A 2 1.026116 0.606468 0.790971 11.00000 -1.20000 H3B 2 0.865645 0.567987 0.704858 11.00000 -1.20000 AFIX 0 C4 1 0.838758 0.575493 0.878367 11.00000 0.01202 0.01334 = 0.01275 0.00041 0.00273 -0.00046 C5 1 0.788680 0.457052 0.948300 11.00000 0.01275 0.01330 = 0.01166 -0.00039 0.00331 -0.00041 C6 1 0.708789 0.534616 1.029712 11.00000 0.01164 0.01425 = 0.01139 -0.00016 0.00209 -0.00050 C7 1 0.649391 0.815602 1.062310 11.00000 0.02047 0.01450 = 0.01876 -0.00306 0.00712 0.00175 AFIX 137 H7A 2 0.534656 0.803075 1.053960 11.00000 -1.50000 H7B 2 0.674057 0.913944 1.026001 11.00000 -1.50000 H7C 2 0.694446 0.816384 1.146238 11.00000 -1.50000 AFIX 0 N1 3 0.920250 0.265366 0.849771 11.00000 0.01701 0.01122 = 0.01516 -0.00081 0.00507 0.00100 N2 3 0.796858 0.715064 0.909557 11.00000 0.01497 0.01428 = 0.01297 0.00161 0.00657 -0.00004 N3 3 0.716178 0.687117 1.004050 11.00000 0.01475 0.01305 = 0.01331 -0.00010 0.00674 0.00006 N4 3 0.640303 0.476714 1.117974 11.00000 0.02116 0.01570 = 0.01596 0.00015 0.00999 -0.00140 O1 4 0.776824 0.188517 0.990972 11.00000 0.02070 0.01344 = 0.01990 0.00356 0.00611 -0.00215 O2 4 1.068780 0.329583 0.710296 11.00000 0.02151 0.01805 = 0.01988 -0.00245 0.01016 0.00199 H1 2 0.948749 0.160802 0.841880 11.00000 0.03251 H4A 2 0.633648 0.374476 1.127530 11.00000 0.02555 H4B 2 0.593746 0.536079 1.170394 11.00000 0.04116 MOLE 2 O11 4 1.000060 -0.059382 0.829451 11.00000 0.02277 0.01513 = 0.02149 0.00373 0.00666 -0.00079 H11A 2 1.085137 -0.084157 0.883882 11.00000 0.04703 H11B 2 0.918734 -0.112346 0.853693 11.00000 0.05384 HKLF 4 REM 2007src0078y in P2(1)/n REM R1 = 0.0349 for 1641 Fo > 4sig(Fo) and 0.0423 for all 1904 data REM 149 parameters refined using 0 restraints END WGHT 0.0424 0.3626 REM Highest difference peak 0.317, deepest hole -0.218, 1-sigma level 0.049 Q1 1 0.8272 0.5071 0.9214 11.00000 0.05 0.32 Q2 1 0.7457 0.4835 0.9850 11.00000 0.05 0.29 Q3 1 0.9508 0.4588 0.7827 11.00000 0.05 0.28 Q4 1 0.8271 0.3933 0.9546 11.00000 0.05 0.23 Q5 1 0.8791 0.5602 0.8418 11.00000 0.05 0.22