TITL 2009src0113 in P2(1)/c CELL 0.71073 15.8650 5.6205 16.4742 90.000 106.779 90.000 ZERR 4.00 0.0012 0.0004 0.0012 0.000 0.004 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O F UNIT 64 68 16 4 4 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 EQIV_$1 -x, y+1/2, -z+1/2 HTAB N3 O13_$1 EQIV_$2 x-1, y+1, z HTAB N3 F17_$2 EQIV_$3 -x, -y+1, -z HTAB N3 F17_$3 FMAP 2 PLAN 10 ACTA SIZE 0.43 0.05 0.01 BOND $H L.S. 4 TEMP -153.00 WGHT 0.000000 6.587800 FVAR 0.61580 MOLE 1 C2 1 -0.184336 1.127352 0.121622 11.00000 0.02548 0.01932 = 0.02915 -0.00433 0.00977 0.00373 AFIX 43 H2 2 -0.208894 1.264945 0.139473 11.00000 -1.20000 AFIX 0 C3 1 -0.240903 0.943480 0.085919 11.00000 0.02527 0.03172 = 0.01747 0.00419 0.00885 0.00365 C4 1 -0.203021 0.742854 0.062515 11.00000 0.02801 0.02885 = 0.01970 -0.00523 0.00655 -0.00283 AFIX 43 H4 2 -0.238717 0.610431 0.038412 11.00000 -1.20000 AFIX 0 C5 1 -0.112601 0.735245 0.074315 11.00000 0.02738 0.01537 = 0.02434 -0.00304 0.00814 0.00048 AFIX 43 H5 2 -0.086057 0.597437 0.058981 11.00000 -1.20000 AFIX 0 C6 1 -0.061522 0.932037 0.108862 11.00000 0.02176 0.02384 = 0.01893 0.00198 0.00804 0.00202 C8 1 0.071707 0.737372 0.095640 11.00000 0.02418 0.02406 = 0.02147 -0.00614 0.00492 0.00426 AFIX 23 H8A 2 0.036706 0.681260 0.038970 11.00000 -1.20000 H8B 2 0.073347 0.608116 0.136892 11.00000 -1.20000 AFIX 0 C9 1 0.165193 0.794374 0.093970 11.00000 0.02355 0.03101 = 0.02529 -0.00611 0.00902 0.00461 AFIX 23 H9A 2 0.193934 0.647445 0.082053 11.00000 -1.20000 H9B 2 0.163176 0.909835 0.048065 11.00000 -1.20000 AFIX 0 C11 1 0.174023 1.101527 0.200792 11.00000 0.02479 0.01630 = 0.02844 -0.00309 0.00916 0.00357 AFIX 23 H11A 2 0.172909 1.234418 0.161053 11.00000 -1.20000 H11B 2 0.208850 1.153108 0.258124 11.00000 -1.20000 AFIX 0 C12 1 0.081119 1.045616 0.201486 11.00000 0.02326 0.02078 = 0.02152 -0.00106 0.00717 0.00536 AFIX 23 H12A 2 0.082566 0.929034 0.246915 11.00000 -1.20000 H12B 2 0.052509 1.192441 0.213687 11.00000 -1.20000 AFIX 0 C13 1 0.294432 0.810833 0.222291 11.00000 0.02490 0.01860 = 0.02426 0.00555 0.01093 -0.00037 C14 1 0.343431 0.640215 0.182537 11.00000 0.01244 0.02462 = 0.02484 -0.00123 0.00625 -0.00553 C15 1 0.374480 0.426705 0.222790 11.00000 0.01942 0.02546 = 0.02505 0.00312 0.00809 0.00053 AFIX 43 H15 2 0.360663 0.384037 0.273274 11.00000 -1.20000 AFIX 0 C16 1 0.425575 0.275165 0.189769 11.00000 0.01926 0.02151 = 0.03363 -0.00213 0.00602 0.00002 AFIX 43 H16 2 0.446233 0.127966 0.216501 11.00000 -1.20000 AFIX 0 C17 1 0.445432 0.344674 0.117042 11.00000 0.01444 0.02874 = 0.03011 -0.00850 0.00426 0.00135 C18 1 0.417300 0.555042 0.075962 11.00000 0.02532 0.03335 = 0.02427 -0.00168 0.01221 -0.00190 AFIX 43 H18 2 0.432971 0.599011 0.026546 11.00000 -1.20000 AFIX 0 C19 1 0.364917 0.701735 0.109390 11.00000 0.02576 0.02904 = 0.02226 0.00443 0.00901 0.00043 AFIX 43 H19 2 0.343440 0.846956 0.081545 11.00000 -1.20000 AFIX 0 N1 3 -0.097326 1.124554 0.132724 11.00000 0.02372 0.02054 = 0.02979 0.00130 0.01381 0.00183 N3 3 -0.331907 0.965900 0.072195 11.00000 0.01914 0.03632 = 0.03376 -0.00567 0.00325 0.00416 AFIX 93 H3A 2 -0.353779 1.098219 0.086332 11.00000 -1.20000 H3B 2 -0.367193 0.847663 0.049438 11.00000 -1.20000 AFIX 0 N7 3 0.029669 0.947655 0.119284 11.00000 0.01991 0.02223 = 0.02274 -0.00340 0.00693 0.00147 N10 3 0.216522 0.894042 0.175145 11.00000 0.02176 0.02377 = 0.02546 -0.00216 0.00633 0.00327 O13 4 0.328793 0.879556 0.296335 11.00000 0.02339 0.03208 = 0.02354 -0.00119 0.00746 0.00065 F17 5 0.495358 0.197391 0.083440 11.00000 0.02605 0.03731 = 0.04304 -0.01265 0.01415 0.00380 HKLF 4 REM 2009src0113 in P2(1)/c REM R1 = 0.1116 for 1796 Fo > 4sig(Fo) and 0.1999 for all 3206 data REM 199 parameters refined using 0 restraints END WGHT 0.0000 6.5757 REM Highest difference peak 0.403, deepest hole -0.375, 1-sigma level 0.089 Q1 1 -0.2155 1.3768 0.1492 11.00000 0.05 0.40 Q2 1 -0.0758 1.3018 0.1153 11.00000 0.05 0.33 Q3 1 -0.1529 0.7352 0.0972 11.00000 0.05 0.33 Q4 1 -0.1171 0.5456 0.0623 11.00000 0.05 0.32 Q5 1 0.4721 0.7336 0.1007 11.00000 0.05 0.32 Q6 1 -0.3461 0.8141 0.0996 11.00000 0.05 0.32 Q7 1 0.4839 0.3871 0.1713 11.00000 0.05 0.32 Q8 1 0.5115 0.1831 0.2641 11.00000 0.05 0.31 Q9 1 0.0185 1.3242 0.1338 11.00000 0.05 0.31 Q10 1 -0.2803 0.9103 0.1017 11.00000 0.05 0.31