TITL 2008lsh175 in Cc CELL 0.71073 4.4884 22.1684 9.5284 90.000 90.048 90.000 ZERR 4.00 0.0005 0.0027 0.0013 0.000 0.007 0.000 LATT -7 SYMM X, - Y, 1/2 + Z SFAC C H N O F UNIT 36 32 4 8 12 MERG 2 OMIT -3.00 55.00 TWIN DFIX 1.4 0.02 N1A C7A EXYZ N1A N1B EADP N1A N1B EQIV $1 x, -y, z+1/2 EQIV $2 x, -y, z-1/2 HTAB N1A O1A_$1 HTAB N1B O1B_$2 FMAP 2 PLAN 5 SIZE 0.04 0.04 0.48 ACTA BOND $H L.S. 18 TEMP -153.00 WGHT 0.008800 0.906100 BASF 0.48142 FVAR 0.96247 0.50889 C1 1 -0.225037 0.089131 0.601914 11.00000 0.02703 0.02883 = 0.02540 0.00020 0.00030 0.00425 C2 1 -0.128905 0.114206 0.476870 11.00000 0.04343 0.04615 = 0.02012 -0.00711 0.00422 -0.00716 AFIX 43 H2 2 -0.193368 0.097405 0.390297 11.00000 -1.20000 AFIX 0 C3 1 0.059892 0.163433 0.476714 11.00000 0.04478 0.04250 = 0.02493 -0.00141 0.00801 -0.00393 AFIX 43 H3 2 0.126057 0.180343 0.390593 11.00000 -1.20000 AFIX 0 C4 1 0.150145 0.187459 0.601075 11.00000 0.02667 0.03360 = 0.03398 0.00173 0.00033 0.00101 C5 1 0.060420 0.163899 0.727336 11.00000 0.04057 0.04233 = 0.03428 -0.00688 -0.00902 -0.00649 AFIX 43 H5 2 0.126041 0.181241 0.813136 11.00000 -1.20000 AFIX 0 C6 1 -0.127949 0.114273 0.727320 11.00000 0.04493 0.04508 = 0.02455 0.00480 -0.00775 -0.00983 AFIX 43 H6 2 -0.191074 0.097341 0.813923 11.00000 -1.20000 AFIX 0 PART 1 C7A 1 -0.529294 0.005283 0.498094 21.00000 0.03743 0.02896 = 0.02554 -0.00592 -0.00710 0.00395 C8A 1 -0.732245 -0.045507 0.545917 21.00000 0.03863 0.03434 = 0.04002 0.00015 -0.00335 -0.00955 AFIX 137 H8A1 2 -0.937731 -0.036579 0.517953 21.00000 -1.50000 H8A2 2 -0.721522 -0.049303 0.648267 21.00000 -1.50000 H8A3 2 -0.668461 -0.083416 0.502394 21.00000 -1.50000 AFIX 0 N1A 3 -0.419670 0.039542 0.602609 21.00000 0.03210 0.03305 = 0.02166 0.00072 -0.00004 -0.00164 AFIX 43 H1A 2 -0.481140 0.028942 0.686744 21.00000 -1.20000 AFIX 0 O1A 4 -0.464160 0.013065 0.376088 21.00000 0.05680 0.03984 = 0.01954 -0.00823 0.00101 -0.00278 PART 2 SAME C7A > O1A C7B 1 -0.527352 0.005259 0.705827 -21.00000 0.03321 0.03117 = 0.02450 0.00986 0.00026 0.00611 C8B 1 -0.736814 -0.045385 0.658616 -21.00000 0.04749 0.03966 = 0.03353 0.00453 0.00064 -0.01012 AFIX 137 H8B1 2 -0.669817 -0.083754 0.698813 -21.00000 -1.50000 H8B2 2 -0.735072 -0.048137 0.555969 -21.00000 -1.50000 H8B3 2 -0.939571 -0.036669 0.690859 -21.00000 -1.50000 AFIX 0 N1B 3 -0.419670 0.039542 0.602609 -21.00000 0.03210 0.03305 = 0.02166 0.00072 -0.00004 -0.00164 AFIX 43 H1B 2 -0.482882 0.029042 0.518642 -21.00000 -1.20000 AFIX 0 O1B 4 -0.466746 0.013921 0.828834 -21.00000 0.05639 0.03846 = 0.02158 0.01212 -0.00447 -0.00023 PART 0 C9 1 0.221964 0.291955 0.600923 11.00000 0.03029 0.04151 = 0.03547 -0.00192 -0.00387 -0.00320 O2 4 0.349965 0.237484 0.602059 11.00000 0.02449 0.03516 = 0.04936 0.00001 -0.00258 -0.00453 F1 5 0.050938 0.301119 0.714160 11.00000 0.05003 0.05112 = 0.05761 -0.01164 0.01576 -0.00345 F2 5 0.433752 0.332984 0.601696 11.00000 0.04104 0.03987 = 0.07865 0.00039 -0.00236 -0.01273 F3 5 0.050602 0.301076 0.490217 11.00000 0.05140 0.04738 = 0.05822 0.01278 -0.01928 -0.00372 HKLF 4 REM 2008lsh175 in Cc REM R1 = 0.0517 for 1386 Fo > 4sig(Fo) and 0.0707 for all 1681 data REM 167 parameters refined using 9 restraints END WGHT 0.0052 0.9160 REM Highest difference peak 0.200, deepest hole -0.209, 1-sigma level 0.050 Q1 1 0.5038 0.2430 0.6576 11.00000 0.05 0.20 Q2 1 0.5980 0.2017 0.6044 11.00000 0.05 0.20 Q3 1 -0.3993 0.1318 0.6017 11.00000 0.05 0.19 Q4 1 -0.9531 -0.0178 0.6016 11.00000 0.05 0.17 Q5 1 -0.0022 0.1705 0.8810 11.00000 0.05 0.17