TITL 2005src1061 in P-1 CELL 0.71073 6.7104 9.9705 12.0246 106.093 90.916 90.823 ZERR 1.00 0.0001 0.0003 0.0004 0.001 0.002 0.002 LATT 1 SFAC C H O FE BR IN UNIT 28 20 8 4 2 2 MERG 2 OMIT -3.00 55.00 OMIT 1 0 0 OMIT 0 1 1 FMAP 2 PLAN 25 SIZE 0.02 0.10 0.10 ACTA L.S. 5 TEMP -153.00 WGHT 0.018400 0.795800 FVAR 0.52768 C1 1 0.218468 0.395834 0.101497 11.00000 0.01792 0.01814 = 0.01434 0.00673 -0.00092 -0.00442 C2 1 -0.136058 0.492040 0.142522 11.00000 0.02201 0.01935 = 0.01460 0.00697 0.00300 0.00332 C3 1 0.179940 0.696167 0.349373 11.00000 0.03491 0.01296 = 0.01364 0.00084 -0.00011 -0.00532 AFIX 43 H3 2 0.160248 0.690010 0.425879 11.00000 -1.20000 AFIX 0 C4 1 0.041421 0.746728 0.281344 11.00000 0.02791 0.00984 = 0.03022 0.00004 0.00340 0.00206 AFIX 43 H4 2 -0.088387 0.779143 0.303617 11.00000 -1.20000 AFIX 0 C5 1 0.131778 0.740293 0.173137 11.00000 0.03547 0.01442 = 0.02346 0.00915 -0.00696 -0.00333 AFIX 43 H5 2 0.072940 0.768900 0.111252 11.00000 -1.20000 AFIX 0 C6 1 0.321514 0.684681 0.174116 11.00000 0.02712 0.01651 = 0.01799 0.00359 0.00301 -0.00882 AFIX 43 H6 2 0.413806 0.668410 0.112927 11.00000 -1.20000 AFIX 0 C7 1 0.352460 0.656520 0.283484 11.00000 0.02179 0.01717 = 0.01955 0.00343 -0.00617 -0.00577 AFIX 43 H7 2 0.468662 0.617934 0.307505 11.00000 -1.20000 AFIX 0 C8 1 0.054662 0.084798 0.169746 11.00000 0.01932 0.01128 = 0.01825 0.00394 -0.00364 -0.00279 C9 1 0.035157 0.106679 0.383996 11.00000 0.02251 0.01023 = 0.01767 0.00170 0.00587 -0.00087 C10 1 -0.353161 -0.004564 0.189179 11.00000 0.01853 0.02088 = 0.03842 -0.01043 -0.00021 -0.00482 AFIX 43 H10 2 -0.330558 -0.093211 0.136444 11.00000 -1.20000 AFIX 0 C11 1 -0.368479 0.123956 0.160497 11.00000 0.01535 0.03729 = 0.01943 -0.00136 -0.00428 -0.00251 AFIX 43 H11 2 -0.356983 0.136214 0.085265 11.00000 -1.20000 AFIX 0 C12 1 -0.403626 0.229979 0.262788 11.00000 0.01501 0.01873 = 0.02748 0.00363 -0.00255 0.00079 AFIX 43 H12 2 -0.421863 0.325968 0.268572 11.00000 -1.20000 AFIX 0 C13 1 -0.406980 0.168170 0.355566 11.00000 0.01645 0.02363 = 0.02273 0.00024 0.00509 -0.00099 AFIX 43 H13 2 -0.425711 0.215379 0.434825 11.00000 -1.20000 AFIX 0 C14 1 -0.377140 0.022228 0.308414 11.00000 0.01759 0.02067 = 0.04626 0.01127 0.00709 -0.00329 AFIX 43 H14 2 -0.374099 -0.045177 0.350842 11.00000 -1.20000 AFIX 0 O1 3 0.293154 0.304751 0.034934 11.00000 0.02939 0.01831 = 0.02051 0.00103 0.00812 0.00416 O2 3 -0.297018 0.462786 0.107875 11.00000 0.01993 0.04265 = 0.02270 0.01246 -0.00299 -0.00247 O3 3 0.168796 0.044851 0.098144 11.00000 0.02467 0.02469 = 0.02047 0.00036 0.00830 -0.00050 O4 3 0.143945 0.082701 0.450569 11.00000 0.02937 0.02276 = 0.02300 0.01013 -0.00234 -0.00045 FE1 4 0.106528 0.539360 0.196541 11.00000 0.01550 0.01130 = 0.01023 0.00196 0.00062 0.00017 FE2 4 -0.127033 0.134714 0.276166 11.00000 0.01435 0.01112 = 0.01376 0.00046 0.00160 -0.00062 BR1 5 -0.250818 0.557802 0.477793 11.00000 0.01345 0.01627 = 0.01263 0.00080 -0.00048 0.00203 IN1 6 0.014775 0.383293 0.324884 11.00000 0.01525 0.01037 = 0.00997 0.00178 0.00043 -0.00064 HKLF 4 REM 2005src1061 in P-1 REM R1 = 0.0230 for 3276 Fo > 4sig(Fo) and 0.0261 for all 3538 data REM 199 parameters refined using 0 restraints END WGHT 0.0174 0.8206 REM Highest difference peak 0.629, deepest hole -0.741, 1-sigma level 0.115 Q1 1 0.3373 0.6016 0.4003 11.00000 0.05 0.63 Q2 1 0.2801 0.2083 0.1742 11.00000 0.05 0.62 Q3 1 -0.2176 0.3163 0.1226 11.00000 0.05 0.61 Q4 1 -0.1304 0.4850 -0.0095 11.00000 0.05 0.58 Q5 1 -0.3754 0.0748 0.0747 11.00000 0.05 0.52 Q6 1 0.0079 0.2265 0.2993 11.00000 0.05 0.50 Q7 1 -0.1710 0.7171 0.3533 11.00000 0.05 0.47 Q8 1 0.3766 0.3618 0.0422 11.00000 0.05 0.46 Q9 1 -0.3875 0.3177 0.4308 11.00000 0.05 0.44 Q10 1 0.0132 0.1971 0.3763 11.00000 0.05 0.42 Q11 1 -0.0061 -0.0680 0.2053 11.00000 0.05 0.40 Q12 1 0.1204 0.4201 0.2376 11.00000 0.05 0.39 Q13 1 0.0231 0.8815 0.2710 11.00000 0.05 0.38 Q14 1 -0.1404 0.4294 0.2616 11.00000 0.05 0.37 Q15 1 -0.0515 0.5382 0.2170 11.00000 0.05 0.37 Q16 1 0.1049 0.1864 0.4798 11.00000 0.05 0.37 Q17 1 0.1321 0.2053 0.2382 11.00000 0.05 0.36 Q18 1 -0.0618 0.2285 0.4584 11.00000 0.05 0.36 Q19 1 0.0035 0.4792 0.2620 11.00000 0.05 0.36 Q20 1 -0.1099 0.1605 0.0185 11.00000 0.05 0.36 Q21 1 0.1520 0.3012 0.3613 11.00000 0.05 0.35 Q22 1 -0.3472 0.1134 0.3423 11.00000 0.05 0.35 Q23 1 0.1148 -0.0418 0.5189 11.00000 0.05 0.35 Q24 1 -0.0347 0.2864 0.1421 11.00000 0.05 0.35 Q25 1 0.2833 0.1669 0.3764 11.00000 0.05 0.35