TITL 2007src1029 in P2(1)/n CELL 0.71073 7.9160 9.9010 20.6610 90.000 99.445 90.000 ZERR 4.00 0.0050 0.0050 0.0050 0.005 0.005 0.005 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N O F P UNIT 56 60 8 8 24 4 MERG 2 OMIT -3.00 55.00 OMIT 2 2 0 OMIT -2 2 3 OMIT -3 1 3 OMIT -1 3 1 OMIT -3 3 3 OMIT -2 2 4 OMIT 1 2 7 OMIT -1 2 5 FMAP 2 PLAN 10 WPDB SIZE 0.04 0.04 0.20 ACTA L.S. 4 TEMP -153.00 WGHT 0.182400 2.640000 FVAR 0.43893 C1 1 0.526044 0.085664 0.410930 11.00000 0.05145 0.04738 = 0.04466 -0.00456 0.00680 0.00111 AFIX 23 H1A 2 0.474420 0.101057 0.450822 11.00000 -1.20000 H1B 2 0.649867 0.105893 0.422172 11.00000 -1.20000 AFIX 0 C2 1 0.505124 -0.060855 0.392302 11.00000 0.04058 0.04971 = 0.04264 -0.00109 0.01184 -0.00099 C3 1 0.462410 -0.242767 0.309930 11.00000 0.05902 0.05669 = 0.04895 -0.00104 0.01167 0.00181 AFIX 33 H3A 2 0.439013 -0.254282 0.262186 11.00000 -1.50000 H3B 2 0.370163 -0.284346 0.329375 11.00000 -1.50000 H3C 2 0.571501 -0.286191 0.327599 11.00000 -1.50000 AFIX 0 C4 1 0.451429 -0.000127 0.275904 11.00000 0.03171 0.05820 = 0.04971 0.00303 0.01187 -0.00369 C5 1 0.480526 0.146009 0.294481 11.00000 0.05991 0.05491 = 0.03208 0.00121 0.00966 0.00311 AFIX 23 H5A 2 0.600153 0.169956 0.291041 11.00000 -1.20000 H5B 2 0.404336 0.202304 0.262505 11.00000 -1.20000 AFIX 0 C6 1 0.375296 0.289261 0.372404 11.00000 0.04708 0.03821 = 0.04125 -0.00184 0.00468 -0.00534 AFIX 43 H6 2 0.332756 0.343816 0.335491 11.00000 -1.20000 AFIX 0 C7 1 0.349113 0.338804 0.434723 11.00000 0.04303 0.05850 = 0.04370 -0.00011 0.01043 0.00006 AFIX 43 H7 2 0.388146 0.288631 0.473488 11.00000 -1.20000 AFIX 0 C8 1 0.267000 0.459612 0.438020 11.00000 0.04393 0.04795 = 0.04205 0.00417 0.00797 0.00023 AFIX 43 H8 2 0.230971 0.505893 0.397849 11.00000 -1.20000 AFIX 0 C9 1 0.230085 0.523258 0.497254 11.00000 0.04239 0.04627 = 0.04300 -0.00168 0.00723 0.00000 C10 1 0.149259 0.647068 0.492054 11.00000 0.04780 0.05312 = 0.04298 0.00005 0.01099 -0.00234 AFIX 43 H10 2 0.122710 0.689097 0.450287 11.00000 -1.20000 AFIX 0 C11 1 0.106037 0.711325 0.546651 11.00000 0.05375 0.04774 = 0.05690 -0.00301 0.01122 0.00228 AFIX 43 H11 2 0.052095 0.797310 0.542421 11.00000 -1.20000 AFIX 0 C12 1 0.142087 0.649221 0.607441 11.00000 0.05620 0.06296 = 0.05759 -0.01177 0.01504 -0.00563 AFIX 43 H12 2 0.111829 0.691946 0.645089 11.00000 -1.20000 AFIX 0 C13 1 0.220950 0.526881 0.612941 11.00000 0.05130 0.06875 = 0.04073 -0.00558 0.00940 0.00110 AFIX 43 H13 2 0.246443 0.485524 0.654899 11.00000 -1.20000 AFIX 0 C14 1 0.265408 0.460492 0.558750 11.00000 0.03826 0.05989 = 0.05827 -0.00289 0.00868 0.00163 AFIX 43 H14 2 0.318680 0.374273 0.563395 11.00000 -1.20000 AFIX 0 N1 3 0.449864 0.179280 0.360648 11.00000 0.03958 0.05211 = 0.03649 0.00021 0.00778 -0.00521 N2 3 0.472350 -0.096324 0.326059 11.00000 0.04346 0.04898 = 0.03931 -0.00241 0.00835 -0.00747 O1 4 0.522865 -0.147444 0.434252 11.00000 0.05452 0.04955 = 0.04970 0.00684 0.01170 0.00671 O2 4 0.422105 -0.032987 0.218535 11.00000 0.04880 0.06223 = 0.03730 -0.00613 0.00776 -0.00476 F1 5 -0.114828 -0.056526 0.388480 11.00000 0.06368 0.11860 = 0.05910 -0.00740 0.02384 -0.00491 F2 5 -0.131552 0.077993 0.302138 11.00000 0.08371 0.06533 = 0.13406 0.01318 0.03972 0.02899 F3 5 -0.165932 -0.142097 0.286389 11.00000 0.04912 0.09915 = 0.08979 -0.03352 0.01974 -0.01023 F4 5 0.070767 -0.042290 0.262991 11.00000 0.07061 0.06604 = 0.06856 0.01099 0.02893 0.00517 F5 5 0.087001 -0.179953 0.347991 11.00000 0.09148 0.07330 = 0.07057 0.02080 0.02199 0.02678 F6 5 0.122220 0.042753 0.364792 11.00000 0.06061 0.14968 = 0.12318 -0.08379 0.03083 -0.04049 P1 6 -0.022239 -0.050104 0.326265 11.00000 0.04307 0.05374 = 0.05606 -0.00702 0.01598 0.00150 HKLF 4 REM 2007src1029 in P2(1)/n REM R1 = 0.1137 for 1566 Fo > 4sig(Fo) and 0.2326 for all 3630 data REM 226 parameters refined using 0 restraints END WGHT 0.1851 2.1637 REM Highest difference peak 0.720, deepest hole -0.451, 1-sigma level 0.114 Q1 1 -0.1724 -0.0430 0.2840 11.00000 0.05 0.72 Q2 1 -0.0585 -0.1789 0.3238 11.00000 0.05 0.53 Q3 1 0.1204 -0.0567 0.3782 11.00000 0.05 0.50 Q4 1 0.4758 -0.2993 0.2146 11.00000 0.05 0.45 Q5 1 0.4538 0.0378 0.3357 11.00000 0.05 0.41 Q6 1 0.2558 0.2305 0.2848 11.00000 0.05 0.40 Q7 1 0.3809 -0.0445 0.1584 11.00000 0.05 0.40 Q8 1 0.1430 0.0357 0.4393 11.00000 0.05 0.39 Q9 1 -0.0915 0.9424 0.4986 11.00000 0.05 0.39 Q10 1 0.0194 0.6704 0.6609 11.00000 0.05 0.38