TITL 2009lsh069 in I4(1)cd CELL 0.71073 16.2982 16.2982 17.0833 90.000 90.000 90.000 ZERR 16.00 0.0006 0.0006 0.0006 0.000 0.000 0.000 LATT -2 SYMM 1/2 - X, 1/2 - Y, 1/2 + Z SYMM - Y, 1/2 + X, 1/4 + Z SYMM 1/2 + Y, - X, 3/4 + Z SYMM X, - Y, 1/2 + Z SYMM 1/2 - X, 1/2 + Y, Z SYMM - Y, 1/2 - X, 3/4 + Z SYMM 1/2 + Y, X, 1/4 + Z SFAC C H N O UNIT 192 272 16 16 MERG 2 OMIT -3.00 55.00 OMIT 0 0 -4 TWIN EQIV $1 y+1, -x+5/2, z+1/4 HTAB N1 O1_$1 HTAB DFIX 0.88 0.02 N1 H1N FMAP 2 PLAN 5 SIZE 0.02 0.04 0.90 ACTA BOND $H L.S. 6 TEMP -153.00 WGHT 0.052000 1.785400 EXTI 0.006732 BASF 1.97925 FVAR 0.42865 C1 1 1.699515 0.770321 1.770326 11.00000 0.02713 0.02821 = 0.02831 0.00056 -0.00017 0.00065 C2 1 1.625876 0.738313 1.740007 11.00000 0.02622 0.02700 = 0.03150 0.00117 0.00391 0.00183 C3 1 1.572714 0.796373 1.704597 11.00000 0.02599 0.03568 = 0.03490 -0.00018 -0.00166 0.00198 AFIX 43 H3 2 1.522030 0.777970 1.683479 11.00000 -1.20000 AFIX 0 C4 1 1.592013 0.878545 1.699757 11.00000 0.03532 0.03081 = 0.04232 0.00513 -0.00064 0.00693 AFIX 43 H4 2 1.554207 0.915581 1.676453 11.00000 -1.20000 AFIX 0 C5 1 1.665490 0.907544 1.728328 11.00000 0.03939 0.02883 = 0.04262 0.00283 0.00021 -0.00166 AFIX 43 H5 2 1.679404 0.963928 1.723578 11.00000 -1.20000 AFIX 0 C6 1 1.718680 0.853026 1.764086 11.00000 0.02856 0.03100 = 0.03302 -0.00043 0.00014 -0.00374 AFIX 43 H6 2 1.769171 0.872536 1.784715 11.00000 -1.20000 AFIX 0 C7 1 1.833869 0.707571 1.779834 11.00000 0.02493 0.02584 = 0.03410 -0.00305 0.00003 -0.00234 C8 1 1.893553 0.661065 1.829826 11.00000 0.03385 0.03896 = 0.03148 0.00641 0.00025 0.00253 AFIX 137 H8A 2 1.943611 0.693617 1.836578 11.00000 -1.50000 H8B 2 1.907166 0.608890 1.804442 11.00000 -1.50000 H8C 2 1.868873 0.650306 1.881120 11.00000 -1.50000 AFIX 0 C9 1 1.601027 0.647334 1.744183 11.00000 0.02718 0.02758 = 0.03625 -0.00143 0.00226 -0.00183 C10 1 1.582889 0.623710 1.829441 11.00000 0.04623 0.03518 = 0.04150 0.00294 0.00460 -0.00969 AFIX 137 H10A 2 1.540847 0.660456 1.850724 11.00000 -1.50000 H10B 2 1.633157 0.628618 1.860569 11.00000 -1.50000 H10C 2 1.563085 0.566974 1.831453 11.00000 -1.50000 AFIX 0 C11 1 1.522415 0.631026 1.696897 11.00000 0.03726 0.03258 = 0.05472 -0.00241 -0.00519 -0.00273 AFIX 137 H11A 2 1.530838 0.647945 1.642439 11.00000 -1.50000 H11B 2 1.476913 0.662389 1.719503 11.00000 -1.50000 H11C 2 1.509395 0.572351 1.698615 11.00000 -1.50000 AFIX 0 C12 1 1.667540 0.590849 1.709588 11.00000 0.03650 0.03101 = 0.05332 -0.00678 0.00551 -0.00143 AFIX 137 H12A 2 1.718438 0.597095 1.739544 11.00000 -1.50000 H12B 2 1.677431 0.605811 1.654833 11.00000 -1.50000 H12C 2 1.649073 0.533700 1.712372 11.00000 -1.50000 AFIX 0 N1 3 1.759109 0.719860 1.809588 11.00000 0.02583 0.03201 = 0.03069 0.00378 0.00078 -0.00198 O1 4 1.853946 0.732656 1.713980 11.00000 0.02845 0.04003 = 0.03020 0.00488 0.00100 -0.00111 H1N 2 1.745802 0.699343 1.854944 11.00000 0.04225 HKLF 4 REM 2009lsh069 in I4(1)cd REM R1 = 0.0621 for 1726 Fo > 4sig(Fo) and 0.1070 for all 2520 data REM 137 parameters refined using 2 restraints END WGHT 0.0516 1.8062 REM Highest difference peak 0.194, deepest hole -0.190, 1-sigma level 0.046 Q1 1 1.8719 0.6107 1.8466 11.00000 0.05 0.19 Q2 1 1.8609 0.6142 1.8620 11.00000 0.05 0.18 Q3 1 1.7819 0.9037 1.7194 11.00000 0.05 0.16 Q4 1 1.4651 0.6792 1.7308 11.00000 0.05 0.16 Q5 1 1.8156 0.6029 1.7963 11.00000 0.05 0.16