TITL ssg0301 in P2(1)2(1)2(1) CELL 0.71073 7.7110 8.2850 13.8440 90.000 90.000 90.000 ZERR 4.00 0.0002 0.0004 0.0005 0.000 0.000 0.000 LATT -1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM 1/2 + X, 1/2 - Y, - Z SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O UNIT 32 40 8 16 MERG 4 OMIT 2 0 6 SHEL 7 0.77 EQIV_$1 x-1, y, z HTAB O1B O4A_$1 FMAP 2 PLAN 10 SIZE 0.10 0.10 0.14 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.069300 1.162600 FVAR 0.83666 C1 1 -0.434938 0.156476 0.838580 11.00000 0.03498 0.02761 = 0.02573 0.00130 -0.00081 0.00325 C2 1 -0.247349 0.161232 0.804196 11.00000 0.03363 0.02496 = 0.02105 0.00046 -0.00374 0.00155 AFIX 23 H2A 2 -0.223956 0.266566 0.773046 11.00000 -1.20000 H2B 2 -0.228754 0.075514 0.755462 11.00000 -1.20000 AFIX 0 C3 1 -0.121728 0.136964 0.887995 11.00000 0.03464 0.01674 = 0.02033 0.00153 -0.00024 -0.00012 AFIX 13 H3 2 -0.144784 0.222104 0.937559 11.00000 -1.20000 AFIX 0 C4 1 0.066531 0.157059 0.851322 11.00000 0.02797 0.02897 = 0.02053 0.00034 -0.00053 -0.00454 C22 1 -0.151192 -0.162366 0.887108 11.00000 0.03566 0.02187 = 0.02222 -0.00058 0.00551 -0.00238 AFIX 43 H22 2 -0.133348 -0.176987 0.819776 11.00000 -1.20000 AFIX 0 C24 1 -0.181145 -0.049106 1.029335 11.00000 0.06853 0.02198 = 0.02032 -0.00084 0.00452 -0.00598 AFIX 43 H24 2 -0.189276 0.030277 1.078646 11.00000 -1.20000 AFIX 0 C25 1 -0.196812 -0.210108 1.040290 11.00000 0.07241 0.02220 = 0.02064 0.00104 0.00354 -0.00060 AFIX 43 H25 2 -0.215854 -0.265886 1.099301 11.00000 -1.20000 AFIX 0 C26 1 -0.189007 -0.451554 0.927524 11.00000 0.05922 0.01764 = 0.03305 -0.00111 0.00498 0.00036 AFIX 137 H26A 2 -0.310598 -0.485796 0.925429 11.00000 -1.50000 H26B 2 -0.127513 -0.513019 0.977371 11.00000 -1.50000 H26C 2 -0.134829 -0.471246 0.864583 11.00000 -1.50000 AFIX 0 N21 3 -0.180146 -0.278828 0.950257 11.00000 0.03951 0.01708 = 0.02317 -0.00061 0.00601 -0.00129 N23 3 -0.151057 -0.022342 0.932680 11.00000 0.03160 0.01725 = 0.01968 -0.00040 0.00205 -0.00027 O1A 4 -0.476616 0.211349 0.916264 11.00000 0.04025 0.04008 = 0.02944 -0.00404 0.00487 0.00494 O1B 4 -0.539095 0.083503 0.776728 11.00000 0.03420 0.05094 = 0.04043 -0.01073 0.00216 -0.00280 AFIX 147 H1 2 -0.627967 0.050719 0.805820 11.00000 -1.50000 AFIX 0 O4A 4 0.157937 0.032844 0.843259 11.00000 0.03228 0.03172 = 0.04049 0.00295 0.00231 -0.00195 O4B 4 0.106535 0.297619 0.828947 11.00000 0.04097 0.02902 = 0.02663 0.00470 0.00339 -0.00741 HKLF 4 REM ssg0301 in P2(1)2(1)2(1) REM R1 = 0.0627 for 1118 Fo > 4sig(Fo) and 0.0637 for all 1145 data REM 129 parameters refined using 0 restraints END WGHT 0.0693 1.1610 REM Highest difference peak 0.426, deepest hole -0.231, 1-sigma level 0.060 Q1 1 -0.5206 0.2125 0.7648 11.00000 0.05 0.43 Q2 1 -0.0876 -0.4882 0.9210 11.00000 0.05 0.32 Q3 1 0.2140 0.2809 0.8317 11.00000 0.05 0.31 Q4 1 -0.0766 -0.2816 0.9509 11.00000 0.05 0.25 Q5 1 -0.0875 -0.2265 1.0423 11.00000 0.05 0.23 Q6 1 -0.5968 0.1663 0.8726 11.00000 0.05 0.23 Q7 1 -0.1685 -0.0372 0.9749 11.00000 0.05 0.22 Q8 1 -0.2310 0.1264 0.6591 11.00000 0.05 0.21 Q9 1 0.0504 -0.0163 0.8497 11.00000 0.05 0.21 Q10 1 -0.4485 0.3622 0.8065 11.00000 0.05 0.21