TITL 2008lsh050 in Pna2(1) CELL 0.71073 10.5957 7.6655 9.2544 90.000 90.000 90.000 ZERR 4.00 0.0003 0.0003 0.0002 0.000 0.000 0.000 LATT -1 SYMM - X, - Y, 1/2 + Z SYMM 1/2 + X, 1/2 - Y, Z SYMM 1/2 - X, 1/2 + Y, 1/2 + Z SFAC C H N O UNIT 32 36 4 8 MERG 2 OMIT -3.00 55.00 OMIT 0 0 2 OMIT 2 0 2 OMIT 2 0 -1 EQIV $1 -x+1, -y, z-1/2 HTAB N1 O1_$1 FMAP 2 PLAN 5 SIZE 0.40 0.60 0.70 ACTA HTAB 2.00000 BOND $H L.S. 6 TEMP -153.00 WGHT 0.034200 0.136100 FVAR 2.23722 C1 1 0.575060 0.301881 0.109689 11.00000 0.01894 0.02077 = 0.01529 0.00259 -0.00351 0.00112 C2 1 0.544538 0.409639 0.226074 11.00000 0.02185 0.02222 = 0.01590 0.00264 0.00213 0.00204 AFIX 43 H2 2 0.488390 0.369669 0.298936 11.00000 -1.20000 AFIX 0 C3 1 0.596459 0.575158 0.234926 11.00000 0.02499 0.02245 = 0.01727 -0.00103 0.00149 0.00278 AFIX 43 H3 2 0.576425 0.647838 0.314848 11.00000 -1.20000 AFIX 0 C4 1 0.677544 0.636082 0.128168 11.00000 0.01921 0.01988 = 0.02063 0.00414 -0.00343 -0.00010 C5 1 0.705868 0.531369 0.009638 11.00000 0.01980 0.02875 = 0.01696 0.00576 0.00232 0.00028 AFIX 43 H5 2 0.759367 0.573391 -0.065023 11.00000 -1.20000 AFIX 0 C6 1 0.654826 0.364331 0.001879 11.00000 0.02248 0.02483 = 0.01520 -0.00014 -0.00009 0.00311 AFIX 43 H6 2 0.674710 0.291815 -0.078194 11.00000 -1.20000 AFIX 0 C7 1 0.490682 0.023723 0.201784 11.00000 0.02279 0.02132 = 0.02082 0.00002 -0.00190 -0.00077 AFIX 43 H7 2 0.462655 -0.089414 0.174839 11.00000 -1.20000 AFIX 0 C8 1 0.789972 0.879598 0.031735 11.00000 0.02599 0.03009 = 0.03121 0.01025 -0.00181 -0.00607 AFIX 137 H8A 2 0.867721 0.814867 0.011365 11.00000 -1.50000 H8B 2 0.810891 1.000627 0.056031 11.00000 -1.50000 H8C 2 0.735357 0.877619 -0.053711 11.00000 -1.50000 AFIX 0 N1 3 0.524352 0.131324 0.094779 11.00000 0.02644 0.02150 = 0.01397 -0.00136 -0.00156 -0.00101 O1 4 0.492522 0.057185 0.331694 11.00000 0.03780 0.02580 = 0.01865 0.00179 0.00156 -0.00438 O2 4 0.725717 0.800367 0.150641 11.00000 0.03141 0.02408 = 0.02565 0.00320 -0.00133 -0.00609 H1N 2 0.523819 0.088743 0.008181 11.00000 0.03263 HKLF 4 1.0 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 REM 2008lsh050 in Pna2(1) REM R1 = 0.0287 for 1577 Fo > 4sig(Fo) and 0.0313 for all 1663 data REM 105 parameters refined using 1 restraints END WGHT 0.0292 0.1377 REM Highest difference peak 0.146, deepest hole -0.139, 1-sigma level 0.032 Q1 1 0.5623 0.3613 0.1656 11.00000 0.05 0.15 Q2 1 0.7015 0.5757 0.0807 11.00000 0.05 0.14 Q3 1 0.6719 0.5792 0.2171 11.00000 0.05 0.11 Q4 1 0.5329 0.2141 0.3144 11.00000 0.05 0.11 Q5 1 0.7869 1.0003 0.0863 11.00000 0.05 0.11