TITL 2008src1282 in P2(1)/c CELL 0.71073 9.2292 5.7759 19.7467 90.000 102.396 90.000 ZERR 4.00 0.0005 0.0003 0.0012 0.000 0.003 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O UNIT 44 60 12 4 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 FMAP 2 PLAN 10 SIZE 0.11 0.07 0.01 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.000000 2.069700 FVAR 0.51795 MOLE 1 C2 1 0.099738 0.413399 0.136412 11.00000 0.02708 0.03470 = 0.03126 -0.00610 0.00581 -0.00129 AFIX 43 H2 2 0.098187 0.281441 0.107546 11.00000 -1.20000 AFIX 0 C3 1 -0.010786 0.576617 0.116586 11.00000 0.02386 0.03660 = 0.02827 0.00571 0.00567 -0.00235 AFIX 43 H3 2 -0.085741 0.559489 0.075619 11.00000 -1.20000 AFIX 0 C4 1 -0.006045 0.766943 0.159925 11.00000 0.02469 0.02805 = 0.03721 0.01039 0.00976 0.00456 AFIX 43 H4 2 -0.080112 0.883323 0.148946 11.00000 -1.20000 AFIX 0 C5 1 0.104217 0.789069 0.218389 11.00000 0.02546 0.02423 = 0.03277 0.00327 0.01162 0.00146 AFIX 43 H5 2 0.106879 0.919086 0.248097 11.00000 -1.20000 AFIX 0 C6 1 0.213094 0.615861 0.233491 11.00000 0.02230 0.02225 = 0.02513 0.00214 0.01029 -0.00100 C8 1 0.331794 0.795981 0.344747 11.00000 0.02403 0.02125 = 0.03074 -0.00449 0.00705 0.00044 AFIX 23 H8A 2 0.273380 0.729508 0.376628 11.00000 -1.20000 H8B 2 0.282654 0.940844 0.325157 11.00000 -1.20000 AFIX 0 C9 1 0.488157 0.850136 0.384887 11.00000 0.02803 0.02031 = 0.03508 -0.00380 0.00820 0.00082 AFIX 23 H9A 2 0.540604 0.941394 0.355109 11.00000 -1.20000 H9B 2 0.482519 0.945507 0.425899 11.00000 -1.20000 AFIX 0 C11 1 0.572540 0.475822 0.351441 11.00000 0.02780 0.02013 = 0.02308 -0.00323 0.00524 0.00464 AFIX 23 H11A 2 0.623568 0.331735 0.370514 11.00000 -1.20000 H11B 2 0.627698 0.542872 0.318311 11.00000 -1.20000 AFIX 0 C12 1 0.415711 0.419856 0.313928 11.00000 0.02823 0.01664 = 0.02699 -0.00345 0.00556 0.00205 AFIX 23 H12A 2 0.418161 0.316171 0.274267 11.00000 -1.20000 H12B 2 0.363641 0.338044 0.345796 11.00000 -1.20000 AFIX 0 C13 1 0.663049 0.628337 0.471210 11.00000 0.02507 0.03193 = 0.02821 -0.00423 0.00684 -0.00582 C14 1 0.761138 0.416229 0.487075 11.00000 0.03456 0.03689 = 0.02698 0.00060 0.00114 0.00464 AFIX 137 H14A 2 0.828333 0.434772 0.532452 11.00000 -1.50000 H14B 2 0.819315 0.397990 0.451327 11.00000 -1.50000 H14C 2 0.699195 0.278768 0.487703 11.00000 -1.50000 AFIX 0 N1 3 0.208580 0.427144 0.193088 11.00000 0.02311 0.02628 = 0.03218 -0.00452 0.00524 0.00079 N7 3 0.335071 0.632455 0.288772 11.00000 0.02397 0.01742 = 0.02831 -0.00019 0.00396 0.00358 N10 3 0.572412 0.639501 0.407618 11.00000 0.02705 0.02115 = 0.02807 -0.00260 0.00574 0.00037 O15 4 0.666729 0.780704 0.514762 11.00000 0.03756 0.04769 = 0.03425 -0.01934 0.00308 0.00207 HKLF 4 REM 2008src1282 in P2(1)/c REM R1 = 0.0827 for 1518 Fo > 4sig(Fo) and 0.1355 for all 2349 data REM 137 parameters refined using 0 restraints END WGHT 0.0000 2.0505 REM Highest difference peak 0.283, deepest hole -0.259, 1-sigma level 0.064 Q1 1 0.5230 0.2991 0.4744 11.00000 0.05 0.28 Q2 1 0.5214 0.7401 0.4010 11.00000 0.05 0.25 Q3 1 0.5505 0.4024 0.2393 11.00000 0.05 0.24 Q4 1 0.0744 0.7807 0.1788 11.00000 0.05 0.24 Q5 1 0.3040 0.6486 0.4315 11.00000 0.05 0.23 Q6 1 0.5245 1.0632 0.3096 11.00000 0.05 0.22 Q7 1 0.4735 0.4626 0.4498 11.00000 0.05 0.22 Q8 1 0.0981 1.0716 0.1724 11.00000 0.05 0.22 Q9 1 0.5919 0.1085 0.4782 11.00000 0.05 0.21 Q10 1 -0.0005 0.6101 0.0585 11.00000 0.05 0.21