TITL 2007src0860 in P2(1)/n CELL 0.71073 13.2503 6.9083 16.9813 90.000 102.287 90.000 ZERR 4.00 0.0003 0.0002 0.0005 0.000 0.002 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H O S BR UNIT 56 32 8 8 8 MERG 2 OMIT -3.00 55.00 OMIT 1 1 0 FMAP 2 PLAN 20 SIZE 0.02 0.03 0.20 ACTA BOND L.S. 4 TEMP -153.00 WGHT 0.012400 2.281100 FVAR 0.34690 MOLE 1 C1 1 0.442699 0.315736 0.129111 11.00000 0.02426 0.01880 = 0.02118 0.00084 0.00601 -0.00091 C2 1 0.388121 0.191787 0.073894 11.00000 0.02201 0.02351 = 0.01951 -0.00048 0.00291 -0.00035 AFIX 43 H2 2 0.370561 0.215788 0.017545 11.00000 -1.20000 AFIX 0 C3 1 0.360797 0.021905 0.111384 11.00000 0.02206 0.01993 = 0.02090 -0.00291 0.00369 -0.00114 AFIX 43 H3 2 0.321611 -0.080355 0.082372 11.00000 -1.20000 AFIX 0 C4 1 0.396394 0.018854 0.193910 11.00000 0.01769 0.01791 = 0.02397 -0.00278 0.00473 -0.00106 C5 1 0.376483 -0.133199 0.246390 11.00000 0.01658 0.01766 = 0.02424 -0.00201 0.00498 -0.00130 AFIX 43 H5 2 0.338001 -0.239857 0.220347 11.00000 -1.20000 AFIX 0 C6 1 0.404703 -0.145850 0.327354 11.00000 0.01695 0.01481 = 0.02100 -0.00183 0.00417 0.00247 C7 1 0.370478 -0.315987 0.366550 11.00000 0.02311 0.02055 = 0.02474 -0.00189 0.00591 -0.00323 AFIX 43 H7 2 0.334075 -0.413995 0.332762 11.00000 -1.20000 AFIX 0 C8 1 0.462666 0.007496 0.380224 11.00000 0.02546 0.01384 = 0.01868 0.00217 0.00663 0.00057 C9 1 0.402263 0.167029 0.404974 11.00000 0.03093 0.01964 = 0.01787 0.00241 0.00311 0.00601 AFIX 43 H9 2 0.438119 0.266150 0.438430 11.00000 -1.20000 AFIX 0 C10 1 0.565322 0.005422 0.410557 11.00000 0.02580 0.01489 = 0.01727 0.00098 0.00340 -0.00166 AFIX 43 H10 2 0.591882 0.112175 0.443839 11.00000 -1.20000 AFIX 0 C11 1 0.640130 -0.137899 0.399042 11.00000 0.02230 0.01711 = 0.01900 -0.00139 0.00513 -0.00335 C12 1 0.743877 -0.130621 0.433282 11.00000 0.02447 0.02247 = 0.02530 -0.00002 0.00023 -0.00436 AFIX 43 H12 2 0.774681 -0.027851 0.467210 11.00000 -1.20000 AFIX 0 C13 1 0.800555 -0.290126 0.413376 11.00000 0.02012 0.03048 = 0.03049 0.00537 0.00399 0.00158 AFIX 43 H13 2 0.872966 -0.306252 0.431634 11.00000 -1.20000 AFIX 0 C14 1 0.738682 -0.416264 0.365201 11.00000 0.02316 0.02376 = 0.02591 0.00212 0.00798 0.00589 O1 3 0.308762 0.177675 0.384585 11.00000 0.03024 0.03635 = 0.03087 -0.00454 0.00312 0.01325 O2 3 0.385281 -0.340789 0.439120 11.00000 0.03693 0.02691 = 0.02293 0.00227 0.00611 -0.00612 S1 4 0.465122 0.229815 0.226142 11.00000 0.02884 0.01905 = 0.01822 -0.00144 0.00251 -0.00524 S2 4 0.611559 -0.347064 0.341534 11.00000 0.02119 0.02048 = 0.02418 -0.00455 0.00247 0.00220 BR1 5 0.493219 0.560974 0.110489 11.00000 0.03645 0.01870 = 0.02554 0.00042 0.00890 -0.00482 BR2 5 0.779481 -0.643978 0.320838 11.00000 0.04236 0.03833 = 0.04469 -0.00953 0.00602 0.01976 HKLF 4 REM 2007src0860 in P2(1)/n REM R1 = 0.0341 for 2828 Fo > 4sig(Fo) and 0.0495 for all 3468 data REM 181 parameters refined using 0 restraints END WGHT 0.0124 2.2859 REM Highest difference peak 0.375, deepest hole -0.622, 1-sigma level 0.098 Q1 1 0.6383 -0.4314 0.2713 11.00000 0.05 0.38 Q2 1 0.3851 0.1020 0.0907 11.00000 0.05 0.36 Q3 1 0.5570 -0.4384 0.2502 11.00000 0.05 0.35 Q4 1 0.7797 -0.2041 0.4172 11.00000 0.05 0.35 Q5 1 0.6008 -0.0546 0.3994 11.00000 0.05 0.33 Q6 1 0.3380 -0.3589 0.2937 11.00000 0.05 0.33 Q7 1 0.8239 -0.5412 0.3109 11.00000 0.05 0.33 Q8 1 0.1971 -0.1302 0.0243 11.00000 0.05 0.33 Q9 1 0.9402 -0.5010 0.4553 11.00000 0.05 0.32 Q10 1 0.6526 -0.4132 0.2367 11.00000 0.05 0.32 Q11 1 0.2548 -0.0767 0.2879 11.00000 0.05 0.32 Q12 1 0.4297 0.0636 0.3885 11.00000 0.05 0.32 Q13 1 0.3859 -0.2543 0.4956 11.00000 0.05 0.31 Q14 1 0.4001 -0.3664 0.4832 11.00000 0.05 0.31 Q15 1 0.2997 0.2174 -0.0036 11.00000 0.05 0.31 Q16 1 0.3804 0.1597 0.0360 11.00000 0.05 0.30 Q17 1 0.4845 0.3369 0.1171 11.00000 0.05 0.30 Q18 1 0.6664 -0.6584 0.2168 11.00000 0.05 0.30 Q19 1 0.7395 -0.6271 0.2095 11.00000 0.05 0.30 Q20 1 0.5824 0.2941 0.2529 11.00000 0.05 0.30