TITL 2009src0064 in P2(1) CELL 0.71073 6.2194 7.6717 13.7114 90.000 101.551 90.000 ZERR 2.00 0.0002 0.0002 0.0005 0.000 0.002 0.000 LATT -1 SYMM - X, 1/2 + Y, - Z SFAC C H N O S UNIT 26 28 8 2 2 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 FMAP 2 PLAN 10 SIZE 0.03 0.06 0.10 ACTA HTAB 2.00000 BOND $H L.S. 4 TEMP -153.00 WGHT 0.024300 0.272100 FVAR 1.06804 MOLE 1 C2 1 0.831411 0.660872 0.748697 11.00000 0.04151 0.02953 = 0.02839 0.00422 0.01372 0.00164 AFIX 43 H2 2 0.756241 0.597232 0.791028 11.00000 -1.20000 AFIX 0 C3 1 1.046710 0.708940 0.785233 11.00000 0.04429 0.02457 = 0.02131 0.00206 0.00670 0.00708 AFIX 43 H3 2 1.120327 0.680832 0.850934 11.00000 -1.20000 AFIX 0 C4 1 1.148074 0.800299 0.720338 11.00000 0.03349 0.02359 = 0.02402 -0.00350 0.00455 -0.00018 AFIX 43 H4 2 1.296444 0.835000 0.742525 11.00000 -1.20000 AFIX 0 C6 1 0.837605 0.789812 0.599893 11.00000 0.02767 0.01476 = 0.02289 -0.00379 0.00871 0.00008 C8 1 0.843063 0.913350 0.433580 11.00000 0.02877 0.02124 = 0.01864 0.00188 0.00353 -0.00761 AFIX 23 H8A 2 0.991390 0.951648 0.467275 11.00000 -1.20000 H8B 2 0.761257 1.017158 0.403389 11.00000 -1.20000 AFIX 0 C9 1 0.862978 0.783039 0.352156 11.00000 0.01672 0.02183 = 0.01821 0.00487 0.00172 -0.00209 AFIX 23 H9A 2 0.925602 0.841434 0.299782 11.00000 -1.20000 H9B 2 0.963114 0.687393 0.380461 11.00000 -1.20000 AFIX 0 C11 1 0.533475 0.635205 0.382942 11.00000 0.01968 0.01861 = 0.02148 0.00150 0.00390 -0.00498 AFIX 23 H11A 2 0.617318 0.533309 0.414525 11.00000 -1.20000 H11B 2 0.385639 0.594633 0.349982 11.00000 -1.20000 AFIX 0 C12 1 0.512780 0.769673 0.462174 11.00000 0.02121 0.02385 = 0.02291 0.00144 0.00686 -0.00155 AFIX 23 H12A 2 0.417245 0.866575 0.431792 11.00000 -1.20000 H12B 2 0.444976 0.715381 0.514175 11.00000 -1.20000 AFIX 0 C13 1 0.526301 0.746525 0.216974 11.00000 0.01932 0.01859 = 0.01911 -0.00264 0.00317 0.00002 C14 1 0.641395 0.802301 0.137581 11.00000 0.01735 0.02304 = 0.01706 -0.00135 0.00009 0.00066 C15 1 0.840444 0.755094 0.118152 11.00000 0.01989 0.02371 = 0.02120 -0.00084 0.00093 0.00064 AFIX 43 H15 2 0.939823 0.679041 0.159414 11.00000 -1.20000 AFIX 0 C16 1 0.882856 0.831856 0.029708 11.00000 0.02097 0.03531 = 0.01972 -0.00528 0.00536 -0.00263 AFIX 43 H16 2 1.013707 0.813110 0.005415 11.00000 -1.20000 AFIX 0 C17 1 0.715777 0.934964 -0.016276 11.00000 0.02727 0.03399 = 0.02015 0.00394 0.00532 -0.00563 AFIX 43 H17 2 0.716910 0.997676 -0.075914 11.00000 -1.20000 AFIX 0 N1 3 0.723567 0.699552 0.656615 11.00000 0.03687 0.02541 = 0.02350 0.00359 0.01004 -0.00209 N5 3 1.048017 0.842183 0.628122 11.00000 0.02866 0.02104 = 0.02309 0.00004 0.00360 0.00040 N7 3 0.729549 0.836766 0.506760 11.00000 0.02578 0.02372 = 0.01975 -0.00090 0.00784 -0.00555 N10 3 0.645906 0.711267 0.308461 11.00000 0.01787 0.02121 = 0.02011 0.00127 0.00228 -0.00331 O19 4 0.325307 0.724709 0.196427 11.00000 0.01562 0.04637 = 0.02437 0.00176 0.00376 -0.00014 S18 5 0.502518 0.938889 0.045745 11.00000 0.02195 0.03283 = 0.02237 0.00470 0.00180 0.00448 HKLF 4 REM 2009src0064 in P2(1) REM R1 = 0.0375 for 2523 Fo > 4sig(Fo) and 0.0419 for all 2712 data REM 172 parameters refined using 1 restraints END WGHT 0.0243 0.2725 REM Highest difference peak 0.184, deepest hole -0.206, 1-sigma level 0.050 Q1 1 0.7812 0.4422 0.7820 11.00000 0.05 0.18 Q2 1 0.9606 1.0477 -0.0714 11.00000 0.05 0.18 Q3 1 0.1949 0.6955 0.2429 11.00000 0.05 0.18 Q4 1 0.7508 0.7638 0.1349 11.00000 0.05 0.17 Q5 1 0.9836 0.7080 -0.0574 11.00000 0.05 0.17 Q6 1 0.8155 0.5144 0.8591 11.00000 0.05 0.17 Q7 1 0.7800 1.0834 0.5203 11.00000 0.05 0.16 Q8 1 1.0943 0.6998 0.5660 11.00000 0.05 0.16 Q9 1 0.7968 0.5541 0.4331 11.00000 0.05 0.16 Q10 1 0.6126 0.7641 0.7779 11.00000 0.05 0.16