TITL 2007src0194 in P2(1)/c CELL 0.71073 6.0475 27.1376 10.4986 90.000 96.177 90.000 ZERR 4.00 0.0004 0.0015 0.0007 0.000 0.003 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O F P CL UNIT 24 16 12 8 32 12 16 MERG 2 OMIT -3.00 55.00 OMIT 0 3 1 OMIT 1 2 11 FMAP 2 PLAN 20 SIZE 0.02 0.06 0.10 ACTA BOND L.S. 4 TEMP -153.00 WGHT 0.020500 9.737800 FVAR 0.49000 C1 1 0.633399 0.697670 0.342021 11.00000 0.04505 0.03017 = 0.02745 -0.00479 0.00951 -0.00037 AFIX 23 H1A 2 0.504915 0.676198 0.353993 11.00000 -1.20000 H1B 2 0.610446 0.729760 0.383479 11.00000 -1.20000 AFIX 0 C2 1 0.846464 0.673975 0.403410 11.00000 0.03307 0.03994 = 0.02525 -0.00652 0.00785 -0.01241 C3 1 0.904569 0.620131 0.367886 11.00000 0.02101 0.04809 = 0.03031 -0.00295 0.00589 0.00026 C4 1 0.765352 0.579687 0.428029 11.00000 0.03340 0.04348 = 0.02994 0.00468 0.00799 0.00814 C5 1 0.748175 0.528366 0.358271 11.00000 0.03180 0.03183 = 0.04253 0.00544 0.00799 0.00825 C6 1 0.557083 0.520511 0.254023 11.00000 0.03965 0.02601 = 0.02691 0.00370 0.00792 0.00032 AFIX 23 H6A 2 0.531458 0.484746 0.241013 11.00000 -1.20000 H6B 2 0.419759 0.535152 0.281220 11.00000 -1.20000 AFIX 0 N1 3 0.407796 0.627444 0.145514 11.00000 0.02916 0.02222 = 0.02509 0.00152 0.00920 0.00021 N2 3 0.544520 0.589052 -0.071642 11.00000 0.03873 0.02514 = 0.02684 -0.00354 0.00951 0.00283 N3 3 0.563864 0.687893 -0.030980 11.00000 0.04807 0.02569 = 0.02953 0.00300 0.01575 -0.00321 O1 4 0.648458 0.704927 0.207041 11.00000 0.03959 0.02708 = 0.02950 -0.00389 0.00673 -0.00995 O2 4 0.603923 0.542492 0.136258 11.00000 0.03346 0.02623 = 0.03180 0.00236 0.01194 0.00566 F1 5 1.022328 0.701079 0.373551 11.00000 0.04212 0.06121 = 0.04346 -0.01061 0.00818 -0.02543 F2 5 0.843520 0.676507 0.531852 11.00000 0.04777 0.05467 = 0.03034 -0.00650 0.00694 -0.00778 F3 5 0.884498 0.615104 0.238739 11.00000 0.02907 0.04023 = 0.02957 0.00026 0.01101 0.00016 F4 5 1.119251 0.611455 0.411152 11.00000 0.02491 0.07479 = 0.04929 0.00260 0.00236 0.00209 F5 5 0.556577 0.596702 0.433935 11.00000 0.02610 0.03567 = 0.03848 0.00383 0.01373 0.00585 F6 5 0.855696 0.572983 0.549935 11.00000 0.04901 0.05799 = 0.02744 0.00389 0.00385 0.00918 F7 5 0.945992 0.517910 0.316314 11.00000 0.03710 0.04853 = 0.04556 0.00874 0.01335 0.01609 F8 5 0.717615 0.495235 0.451780 11.00000 0.05765 0.04280 = 0.03784 0.01122 0.00920 0.01342 P1 6 0.471371 0.681228 0.103530 11.00000 0.03387 0.01969 = 0.02829 0.00118 0.00941 -0.00071 P2 6 0.445860 0.581070 0.061077 11.00000 0.02736 0.02091 = 0.02748 -0.00025 0.00743 -0.00133 P3 6 0.596395 0.642293 -0.120098 11.00000 0.02845 0.02978 = 0.02585 0.00176 0.00891 -0.00091 CL1 7 0.206585 0.724532 0.108181 11.00000 0.04810 0.03141 = 0.04494 0.00381 0.01024 0.01378 CL2 7 0.157224 0.545642 0.031738 11.00000 0.03365 0.03187 = 0.04898 -0.00527 0.00673 -0.00991 CL3 7 0.418550 0.652857 -0.289538 11.00000 0.03164 0.05078 = 0.03066 0.00472 0.00679 0.00301 CL4 7 0.904526 0.644212 -0.169999 11.00000 0.02652 0.06200 = 0.03776 0.00605 0.00960 -0.00128 HKLF 4 REM 2007src0194 in P2(1)/c REM R1 = 0.0633 for 3270 Fo > 4sig(Fo) and 0.0771 for all 3849 data REM 235 parameters refined using 0 restraints END WGHT 0.0203 9.7486 REM Highest difference peak 0.767, deepest hole -0.509, 1-sigma level 0.120 Q1 1 1.1108 0.5763 0.3805 11.00000 0.05 0.77 Q2 1 0.8913 0.6081 0.5622 11.00000 0.05 0.64 Q3 1 0.7885 0.6172 0.4377 11.00000 0.05 0.54 Q4 1 0.4696 0.6496 0.1439 11.00000 0.05 0.51 Q5 1 0.5725 0.6094 -0.1123 11.00000 0.05 0.50 Q6 1 0.8828 0.5793 0.3154 11.00000 0.05 0.49 Q7 1 0.4301 0.6108 0.1063 11.00000 0.05 0.49 Q8 1 0.2118 0.6481 -0.2984 11.00000 0.05 0.46 Q9 1 0.7662 0.7077 0.5441 11.00000 0.05 0.44 Q10 1 0.5046 0.6445 0.1248 11.00000 0.05 0.44 Q11 1 0.1563 0.5768 0.0783 11.00000 0.05 0.44 Q12 1 0.9164 0.6088 -0.1704 11.00000 0.05 0.43 Q13 1 0.4834 0.6394 0.2578 11.00000 0.05 0.42 Q14 1 1.1240 0.5366 0.3191 11.00000 0.05 0.42 Q15 1 0.2718 0.6894 0.1002 11.00000 0.05 0.41 Q16 1 0.5978 0.6691 -0.0626 11.00000 0.05 0.41 Q17 1 0.2361 0.6006 -0.2636 11.00000 0.05 0.41 Q18 1 0.1886 0.6376 -0.4020 11.00000 0.05 0.40 Q19 1 0.4192 0.6004 -0.1027 11.00000 0.05 0.40 Q20 1 0.7334 0.6789 0.3605 11.00000 0.05 0.40