TITL 2009src1151 in P2(1)/c CELL 0.71073 6.0028 21.5130 11.3488 90.000 93.010 90.000 ZERR 4.00 0.0002 0.0012 0.0005 0.000 0.003 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O FE UNIT 76 68 4 4 4 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 DFIX 1.00 N1 H1N FMAP 2 PLAN 20 SIZE 0.15 0.15 0.31 ACTA BOND $H CONF L.S. 10 TEMP -153.00 WGHT 0.055600 1.351600 FVAR 0.52719 C1 1 0.082932 0.317063 0.605031 11.00000 0.03317 0.02678 = 0.01563 -0.00065 0.00737 -0.00814 AFIX 43 H1 2 -0.035974 0.290201 0.580057 11.00000 -1.20000 AFIX 0 C2 1 0.302585 0.298635 0.641573 11.00000 0.05224 0.02989 = 0.01406 0.01162 0.01205 0.01607 AFIX 43 H2 2 0.357519 0.257225 0.644956 11.00000 -1.20000 AFIX 0 C3 1 0.426781 0.353612 0.672464 11.00000 0.02430 0.06739 = 0.01065 0.00633 -0.00017 0.00072 AFIX 43 H3 2 0.578513 0.355164 0.700663 11.00000 -1.20000 AFIX 0 C4 1 0.283696 0.405039 0.653562 11.00000 0.04137 0.03021 = 0.01121 -0.00461 0.00637 -0.01127 AFIX 43 H4 2 0.322139 0.447441 0.666218 11.00000 -1.20000 AFIX 0 C5 1 0.072692 0.382228 0.612392 11.00000 0.02610 0.02681 = 0.01399 0.00042 0.00585 0.00477 AFIX 43 H5 2 -0.055154 0.406930 0.592888 11.00000 -1.20000 AFIX 0 C6 1 0.221544 0.336117 0.326485 11.00000 0.02636 0.02426 = 0.01120 -0.00216 -0.00026 0.00173 AFIX 43 H6 2 0.087878 0.316278 0.298112 11.00000 -1.20000 AFIX 0 C7 1 0.424724 0.305604 0.362820 11.00000 0.03297 0.02458 = 0.01263 -0.00145 0.00318 0.01104 AFIX 43 H7 2 0.449801 0.262003 0.362677 11.00000 -1.20000 AFIX 0 C8 1 0.583913 0.352016 0.399456 11.00000 0.02122 0.03735 = 0.01378 0.00507 0.00342 0.00713 AFIX 43 H8 2 0.733384 0.344905 0.427943 11.00000 -1.20000 AFIX 0 C9 1 0.477481 0.410842 0.385444 11.00000 0.01922 0.03157 = 0.01093 0.00092 0.00405 -0.00320 AFIX 43 H9 2 0.544547 0.449945 0.403370 11.00000 -1.20000 AFIX 0 C10 1 0.253368 0.401587 0.340041 11.00000 0.02072 0.02360 = 0.00872 0.00163 0.00240 0.00231 C11 1 0.086873 0.452132 0.311619 11.00000 0.02426 0.02111 = 0.01009 0.00009 0.00210 -0.00009 AFIX 23 H11A 2 0.137763 0.490745 0.352140 11.00000 -1.20000 H11B 2 -0.057803 0.440261 0.343147 11.00000 -1.20000 AFIX 0 C12 1 0.050970 0.465530 0.178182 11.00000 0.02089 0.01922 = 0.01372 0.00225 -0.00064 0.00206 AFIX 13 H12 2 -0.054514 0.501338 0.168007 11.00000 -1.20000 AFIX 0 C13 1 0.265656 0.482255 0.119074 11.00000 0.02516 0.02342 = 0.01123 0.00751 -0.00301 0.00082 C14 1 0.104970 0.402070 0.012434 11.00000 0.02011 0.01797 = 0.01464 0.00637 -0.00094 0.00082 C15 1 0.067226 0.356848 -0.072874 11.00000 0.02549 0.02418 = 0.01229 0.00099 0.00424 0.00208 AFIX 43 H15 2 0.168351 0.350272 -0.133301 11.00000 -1.20000 AFIX 0 C16 1 -0.126226 0.321299 -0.066163 11.00000 0.03228 0.02220 = 0.01671 0.00000 -0.00083 -0.00281 AFIX 43 H16 2 -0.157728 0.289852 -0.123401 11.00000 -1.20000 AFIX 0 C17 1 -0.273259 0.330879 0.022142 11.00000 0.02430 0.02884 = 0.02021 0.00150 0.00031 -0.00793 AFIX 43 H17 2 -0.403910 0.306094 0.024627 11.00000 -1.20000 AFIX 0 C18 1 -0.230531 0.377032 0.108149 11.00000 0.01815 0.03152 = 0.01631 0.00306 0.00172 0.00005 AFIX 43 H18 2 -0.331202 0.383790 0.168721 11.00000 -1.20000 AFIX 0 C19 1 -0.039412 0.412276 0.102711 11.00000 0.01915 0.02015 = 0.00965 0.00387 -0.00174 0.00192 N1 3 0.283887 0.444485 0.023540 11.00000 0.02049 0.02535 = 0.01203 0.00022 0.00391 -0.00437 O1 4 0.399741 0.522971 0.151043 11.00000 0.03062 0.02978 = 0.01522 0.00199 -0.00057 -0.01086 FE1 5 0.311432 0.356407 0.499335 11.00000 0.02014 0.02183 = 0.00807 0.00111 0.00071 0.00111 H1N 2 0.398649 0.447614 -0.031043 11.00000 -1.20000 HKLF 4 REM 2009src1151 in P2(1)/c REM R1 = 0.0505 for 2562 Fo > 4sig(Fo) and 0.0713 for all 3347 data REM 202 parameters refined using 1 restraints END WGHT 0.0552 1.4130 REM Highest difference peak 0.622, deepest hole -0.736, 1-sigma level 0.099 Q1 1 0.4635 0.3678 0.4979 11.00000 0.05 0.62 Q2 1 0.3154 0.3117 0.5017 11.00000 0.05 0.62 Q3 1 0.1311 0.3571 0.5047 11.00000 0.05 0.57 Q4 1 -0.3108 0.4304 -0.0030 11.00000 0.05 0.38 Q5 1 -0.1371 0.4104 0.0975 11.00000 0.05 0.36 Q6 1 0.3560 0.4412 0.0026 11.00000 0.05 0.35 Q7 1 0.1978 0.4222 0.0181 11.00000 0.05 0.34 Q8 1 -0.0189 0.3294 -0.0731 11.00000 0.05 0.33 Q9 1 0.1585 0.3840 0.6735 11.00000 0.05 0.33 Q10 1 0.2620 0.4093 0.0189 11.00000 0.05 0.33 Q11 1 -0.1772 0.3493 0.6166 11.00000 0.05 0.32 Q12 1 0.1497 0.4778 0.1648 11.00000 0.05 0.31 Q13 1 0.6957 0.3817 0.6608 11.00000 0.05 0.31 Q14 1 0.4734 0.4970 0.1760 11.00000 0.05 0.31 Q15 1 0.2225 0.3740 0.3232 11.00000 0.05 0.30 Q16 1 0.0072 0.4137 0.0393 11.00000 0.05 0.30 Q17 1 -0.0393 0.4834 0.1757 11.00000 0.05 0.30 Q18 1 0.0739 0.3614 -0.1021 11.00000 0.05 0.30 Q19 1 -0.5733 0.3190 0.0012 11.00000 0.05 0.29 Q20 1 0.0744 0.4328 0.6670 11.00000 0.05 0.29