TITL 2006src0568r in Pbca CELL 0.71073 12.3344 13.3334 15.9953 90.000 90.000 90.000 ZERR 8.00 0.0004 0.0002 0.0004 0.000 0.000 0.000 LATT 1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM - X, 1/2 + Y, 1/2 - Z SYMM 1/2 + X, 1/2 - Y, - Z SFAC C H N O P CL UNIT 32 64 24 16 24 32 MERG 2 OMIT -3.00 55.00 FMAP 2 PLAN 20 SIZE 0.02 0.14 0.50 ACTA BOND L.S. 4 TEMP -153.00 WGHT 0.039500 1.841700 FVAR 0.10312 H4B 2 1.139938 0.096474 0.625263 11.00000 0.00126 H2A 2 1.047488 -0.106795 0.605576 11.00000 0.01607 H1A 2 1.082984 0.007954 0.760292 11.00000 0.02629 H1B 2 1.054185 -0.119667 0.753425 11.00000 0.02544 H4A 2 1.147814 0.026228 0.539371 11.00000 0.02956 H3C 2 1.187628 -0.183973 0.673027 11.00000 0.03142 H3A 2 1.235896 -0.071922 0.671146 11.00000 0.02560 H3B 2 1.220009 -0.137315 0.592423 11.00000 0.04866 C1 1 1.050895 -0.051468 0.726716 11.00000 0.01373 0.02646 = 0.02070 0.00174 0.00126 0.00321 C2 1 1.092248 -0.061970 0.638368 11.00000 0.01305 0.02553 = 0.01984 -0.00366 -0.00165 -0.00077 C3 1 1.194559 -0.118529 0.645471 11.00000 0.01751 0.02571 = 0.02581 -0.00192 -0.00143 0.00330 C4 1 1.109607 0.043183 0.591243 11.00000 0.01109 0.03353 = 0.02029 0.00011 0.00157 0.00421 N1 3 0.979519 0.178566 0.705873 11.00000 0.01075 0.02259 = 0.01416 -0.00001 0.00079 -0.00192 N2 3 0.850321 0.191770 0.575223 11.00000 0.01026 0.04081 = 0.01663 0.00668 0.00006 -0.00102 N3 3 0.790999 0.100385 0.723104 11.00000 0.01029 0.03968 = 0.01713 0.00456 0.00096 -0.00340 O1 4 0.942741 -0.026175 0.728864 11.00000 0.01160 0.02681 = 0.02155 -0.00082 0.00258 -0.00251 O2 4 1.015048 0.091881 0.560034 11.00000 0.01468 0.03144 = 0.01578 -0.00163 -0.00136 0.00599 P1 5 0.906552 0.092139 0.747637 11.00000 0.01141 0.02433 = 0.01296 0.00064 0.00053 -0.00173 P2 5 0.962951 0.186946 0.607671 11.00000 0.01044 0.02231 = 0.01393 0.00105 0.00085 -0.00139 P3 5 0.763947 0.148085 0.634060 11.00000 0.00971 0.02882 = 0.01676 0.00118 0.00042 -0.00011 CL1 6 0.916753 0.109591 0.871193 11.00000 0.01994 0.03524 = 0.01241 0.00073 -0.00003 0.00012 CL2 6 1.032671 0.321105 0.569906 11.00000 0.02169 0.02934 = 0.02375 0.00595 0.00280 -0.00787 CL3 6 0.685992 0.033912 0.572053 11.00000 0.01480 0.03535 = 0.02220 -0.00279 -0.00144 -0.00331 CL4 6 0.661482 0.264092 0.648289 11.00000 0.01694 0.03573 = 0.03350 -0.00082 0.00320 0.00660 HKLF 4 REM 2006src0568r in Pbca REM R1 = 0.0318 for 2272 Fo > 4sig(Fo) and 0.0489 for all 2864 data REM 177 parameters refined using 0 restraints END WGHT 0.0384 1.9072 REM Highest difference peak 0.346, deepest hole -0.458, 1-sigma level 0.092 Q1 1 0.7989 0.0380 0.6857 11.00000 0.05 0.35 Q2 1 1.1071 -0.0045 0.6283 11.00000 0.05 0.34 Q3 1 0.6891 0.1445 0.5072 11.00000 0.05 0.33 Q4 1 0.6831 -0.0650 0.6494 11.00000 0.05 0.32 Q5 1 0.9156 0.1096 0.9811 11.00000 0.05 0.29 Q6 1 1.2960 -0.0344 0.7114 11.00000 0.05 0.29 Q7 1 1.2478 -0.2162 0.7368 11.00000 0.05 0.28 Q8 1 0.8430 0.2191 0.6096 11.00000 0.05 0.28 Q9 1 1.2696 -0.0518 0.5739 11.00000 0.05 0.28 Q10 1 1.2175 -0.0953 0.7964 11.00000 0.05 0.28 Q11 1 0.8239 0.2181 0.5167 11.00000 0.05 0.28 Q12 1 0.8246 0.2020 0.5642 11.00000 0.05 0.27 Q13 1 1.2338 -0.2872 0.6989 11.00000 0.05 0.27 Q14 1 1.1232 0.1940 0.6241 11.00000 0.05 0.27 Q15 1 1.1977 0.1319 0.5024 11.00000 0.05 0.26 Q16 1 0.9931 0.1261 0.7196 11.00000 0.05 0.26 Q17 1 1.2508 0.0828 0.5078 11.00000 0.05 0.25 Q18 1 0.8255 -0.0325 0.6479 11.00000 0.05 0.25 Q19 1 0.8507 0.1978 0.5472 11.00000 0.05 0.25 Q20 1 1.1576 -0.0014 0.4421 11.00000 0.05 0.25