TITL 2010sl0005a CELL 0.71073 6.2066 7.7799 21.3938 90.000 90.000 90.000 ZERR 4.00 0.0003 0.0004 0.0011 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 F UNIT 52 0 4 12 MERG 2 OMIT -3.00 50.00 OMIT 0 1 3 SHEL 7 0.77 FMAP 2 PLAN 20 SIZE 0.06 0.28 0.32 ACTA BOND $H L.S. 20 TEMP 23.00 WGHT 0.146500 0.698400 FVAR 0.24234 F1 4 0.282570 0.763893 0.153487 11.00000 0.05011 0.03477 = 0.03788 -0.01056 -0.01110 -0.00414 F2 4 -0.270966 0.046831 -0.305055 11.00000 0.03765 0.04259 = 0.03416 -0.00977 -0.00446 -0.00407 F3 4 -0.096259 0.605018 0.142218 11.00000 0.04559 0.05324 = 0.03776 -0.00809 0.00891 -0.00369 N1 3 0.121759 0.364203 -0.056139 11.00000 0.02360 0.03206 = 0.02644 0.00054 0.00082 0.00099 C1 1 -0.222429 0.123709 -0.250047 11.00000 0.03374 0.02773 = 0.02439 0.00020 -0.00010 -0.00650 C2 1 -0.061981 0.373189 -0.082074 11.00000 0.02587 0.02551 = 0.02783 0.00206 0.00313 0.00177 AFIX 43 H2 2 -0.166838 0.441476 -0.063429 11.00000 -1.20000 AFIX 0 C3 1 -0.117296 0.282837 -0.139159 11.00000 0.02468 0.02338 = 0.02801 0.00530 0.00045 -0.00069 C4 1 0.156215 0.463295 -0.001004 11.00000 0.03128 0.02485 = 0.02606 0.00206 -0.00179 0.00345 C5 1 0.000798 0.480741 0.045688 11.00000 0.02864 0.03091 = 0.02885 0.00422 -0.00187 -0.00344 AFIX 43 H5 2 -0.130892 0.424317 0.042679 11.00000 -1.20000 AFIX 0 C6 1 0.047535 0.584422 0.096771 11.00000 0.03592 0.03052 = 0.02188 -0.00054 0.00100 0.00070 C7 1 -0.019738 0.096677 -0.225216 11.00000 0.02930 0.02822 = 0.02721 0.00124 0.00358 0.00125 AFIX 43 H7 2 0.078789 0.025444 -0.245256 11.00000 -1.20000 AFIX 0 C8 1 0.033210 0.178345 -0.169683 11.00000 0.02339 0.03085 = 0.02565 0.00118 0.00064 0.00138 AFIX 43 H8 2 0.169733 0.163587 -0.152590 11.00000 -1.20000 AFIX 0 C9 1 0.246606 0.666171 0.102439 11.00000 0.03744 0.02666 = 0.02995 -0.00272 -0.01072 0.00009 C10 1 -0.321836 0.304260 -0.165559 11.00000 0.02574 0.02823 = 0.02660 -0.00237 0.00093 0.00284 AFIX 43 H10 2 -0.423249 0.372451 -0.145332 11.00000 -1.20000 AFIX 0 C11 1 -0.375239 0.224777 -0.221689 11.00000 0.02231 0.03661 = 0.02912 0.00028 -0.00261 -0.00147 AFIX 43 H11 2 -0.510622 0.239653 -0.239515 11.00000 -1.20000 AFIX 0 C12 1 0.401000 0.645490 0.057797 11.00000 0.02983 0.03069 = 0.03598 0.00396 -0.00749 -0.00113 AFIX 43 H12 2 0.534106 0.699236 0.061859 11.00000 -1.20000 AFIX 0 C13 1 0.356865 0.542484 0.005809 11.00000 0.02244 0.03357 = 0.03439 0.00287 0.00131 0.00378 AFIX 43 H13 2 0.462186 0.526505 -0.024560 11.00000 -1.20000 HKLF 4 REM 2010sl0005a REM R1 = 0.0551 for 1540 Fo > 4sig(Fo) and 0.0658 for all 1816 data REM 154 parameters refined using 0 restraints END WGHT 0.0985 0.3335 REM Highest difference peak 0.699, deepest hole -0.372, 1-sigma level 0.074 Q1 1 0.5696 0.7162 0.0742 11.00000 0.05 0.70 Q2 1 0.6187 0.8338 0.0953 11.00000 0.05 0.23 Q3 1 -0.0442 0.4951 -0.1431 11.00000 0.05 0.22 Q4 1 -0.5988 0.2394 -0.2488 11.00000 0.05 0.21 Q5 1 -0.1624 0.0975 -0.3587 11.00000 0.05 0.19 Q6 1 -0.5455 0.1076 -0.2308 11.00000 0.05 0.19 Q7 1 -0.3765 0.5001 -0.0858 11.00000 0.05 0.19 Q8 1 0.2122 0.9557 0.1433 11.00000 0.05 0.18 Q9 1 -0.2826 0.4592 -0.0025 11.00000 0.05 0.18 Q10 1 -0.1986 0.3383 -0.0085 11.00000 0.05 0.18 Q11 1 -0.8168 0.2766 -0.2514 11.00000 0.05 0.17 Q12 1 -0.1029 0.3086 -0.2596 11.00000 0.05 0.17 Q13 1 -0.1377 -0.0470 -0.3537 11.00000 0.05 0.17 Q14 1 -0.5090 0.3448 -0.2628 11.00000 0.05 0.17 Q15 1 0.5974 0.7469 0.1440 11.00000 0.05 0.17 Q16 1 0.3866 0.9131 0.1509 11.00000 0.05 0.17 Q17 1 -0.5547 0.3819 -0.2334 11.00000 0.05 0.17 Q18 1 -0.2832 -0.0544 -0.3592 11.00000 0.05 0.17 Q19 1 -0.4329 0.3933 -0.0762 11.00000 0.05 0.16 Q20 1 0.4175 0.5916 -0.0627 11.00000 0.05 0.16