TITL 2007src0079 in P2(1)/n CELL 0.71073 15.8005 5.1763 16.9786 90.000 99.723 90.000 ZERR 4.00 0.0006 0.0001 0.0006 0.000 0.002 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N O S UNIT 52 52 4 20 4 MERG 2 OMIT -3.00 55.00 size 0.41 0.06 0.02 SHEL 7 0.77 FMAP 2 PLAN 5 ACTA BOND $H L.S. 15 TEMP -153.00 WGHT 0.005000 2.707400 FVAR 0.52638 C1 1 0.971366 -0.093243 0.255997 11.00000 0.01934 0.01903 = 0.02337 -0.00168 0.00245 0.00145 C2 1 0.982412 -0.028795 0.176458 11.00000 0.01858 0.01865 = 0.02144 -0.00141 0.00140 -0.00047 C3 1 1.042767 -0.138497 0.139905 11.00000 0.02004 0.02057 = 0.02092 0.00214 0.00173 -0.00123 AFIX 43 H3 2 1.047944 -0.087113 0.087214 11.00000 -1.20000 AFIX 0 C4 1 1.165638 -0.386699 0.138658 11.00000 0.02099 0.02238 = 0.02182 -0.00265 0.00541 0.00469 AFIX 23 H4A 2 1.145882 -0.402239 0.080334 11.00000 -1.20000 H4B 2 1.188833 -0.556205 0.158936 11.00000 -1.20000 AFIX 0 C5 1 1.235099 -0.184624 0.154888 11.00000 0.02332 0.01885 = 0.01782 0.00197 0.00186 0.00468 C6 1 1.377411 -0.087471 0.134336 11.00000 0.02244 0.03314 = 0.03281 -0.00488 0.00420 -0.00772 AFIX 23 H6A 2 1.413922 -0.105577 0.187486 11.00000 -1.20000 H6B 2 1.357239 0.093580 0.127880 11.00000 -1.20000 AFIX 0 C7 1 1.427511 -0.157359 0.069564 11.00000 0.02588 0.03696 = 0.03241 0.00172 0.00567 -0.00169 AFIX 137 H7A 2 1.445906 -0.338075 0.075832 11.00000 -1.50000 H7B 2 1.478078 -0.045483 0.073392 11.00000 -1.50000 H7C 2 1.391203 -0.134069 0.017252 11.00000 -1.50000 AFIX 0 C8 1 0.813734 0.011879 0.104691 11.00000 0.02070 0.01891 = 0.01957 0.00091 0.00062 0.00164 C9 1 0.752791 0.038504 0.154343 11.00000 0.02512 0.02433 = 0.01695 -0.00135 0.00185 0.00247 AFIX 43 H9 2 0.759995 0.164226 0.195699 11.00000 -1.20000 AFIX 0 C10 1 0.681393 -0.121002 0.142630 11.00000 0.02249 0.03320 = 0.02296 0.00320 0.00685 0.00239 AFIX 43 H10 2 0.639302 -0.105678 0.176243 11.00000 -1.20000 AFIX 0 C11 1 0.671323 -0.303153 0.081823 11.00000 0.02157 0.02538 = 0.02730 0.00083 0.00040 -0.00319 AFIX 43 H11 2 0.622865 -0.414618 0.074682 11.00000 -1.20000 AFIX 0 C12 1 0.731589 -0.323725 0.031305 11.00000 0.02546 0.02599 = 0.02595 -0.00534 0.00304 0.00005 AFIX 43 H12 2 0.723391 -0.445758 -0.011093 11.00000 -1.20000 AFIX 0 C13 1 0.803602 -0.166723 0.042610 11.00000 0.02127 0.02472 = 0.02243 -0.00182 0.00539 0.00121 AFIX 43 H13 2 0.845324 -0.180774 0.008574 11.00000 -1.20000 AFIX 0 N1 3 0.962017 -0.141465 0.319653 11.00000 0.03434 0.03020 = 0.02477 0.00047 0.00767 0.00396 O1 4 1.094972 -0.317523 0.176869 11.00000 0.02232 0.02459 = 0.02271 0.00301 0.00610 0.00327 O2 4 1.226659 0.021460 0.186095 11.00000 0.03023 0.02200 = 0.03153 -0.00447 0.00584 0.00069 O3 4 1.304024 -0.264163 0.127320 11.00000 0.02245 0.02698 = 0.03063 -0.00511 0.00754 -0.00156 O4 4 0.898150 0.399405 0.177652 11.00000 0.02981 0.01747 = 0.02725 -0.00367 0.00507 0.00091 O5 4 0.938634 0.246417 0.049927 11.00000 0.02812 0.02799 = 0.02179 0.00475 0.00685 -0.00021 S1 5 0.909270 0.192053 0.124246 11.00000 0.02195 0.01756 = 0.01920 0.00099 0.00403 0.00040 HKLF 4 REM 2007src0079 in P2(1)/n REM R1 = 0.0566 for 2581 Fo > 4sig(Fo) and 0.0722 for all 3138 data REM 182 parameters refined using 0 restraints END WGHT 0.0000 2.6374 REM Highest difference peak 0.341, deepest hole -0.398, 1-sigma level 0.071 Q1 1 0.8549 0.1057 0.1176 11.00000 0.05 0.34 Q2 1 0.9556 0.0713 0.1570 11.00000 0.05 0.30 Q3 1 0.7584 0.3005 0.1031 11.00000 0.05 0.27 Q4 1 0.5806 -0.0714 0.1217 11.00000 0.05 0.24 Q5 1 0.6794 -0.2409 0.0427 11.00000 0.05 0.24