TITL 2007may0010 in P2(1)/c CELL 0.71073 15.3278 4.3325 15.1614 90.000 108.576 90.000 ZERR 4.00 0.0004 0.0002 0.0005 0.000 0.002 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O S CL UNIT 40 32 4 4 4 4 MERG 2 OMIT -3.00 55.00 FMAP 2 PLAN 5 SIZE 0.28 0.02 0.01 BOND $H EQIV $1 -x, -y + 1, -z + 1 HTAB O1 N1_$1 L.S. 6 ACTA DFIX 0.84 0.02 O1 H1O TEMP -153.00 WGHT 0.032600 3.615000 FVAR 0.65032 C1 1 0.095519 0.451352 0.394921 11.00000 0.02239 0.01726 = 0.02262 0.00258 0.00586 0.00458 C2 1 0.143306 0.435845 0.333482 11.00000 0.02373 0.02104 = 0.02375 0.00137 0.00529 0.00324 AFIX 43 H2 2 0.124882 0.322783 0.276847 11.00000 -1.20000 AFIX 0 C3 1 0.212339 0.753392 0.471230 11.00000 0.02357 0.01972 = 0.02023 0.00323 0.00600 0.00717 C4 1 0.270194 0.958869 0.544328 11.00000 0.02236 0.01727 = 0.02553 0.00477 0.00405 0.00132 C5 1 0.357687 1.048244 0.544070 11.00000 0.02528 0.02727 = 0.02441 0.00293 0.00798 0.00221 AFIX 43 H5 2 0.381423 0.976506 0.497048 11.00000 -1.20000 AFIX 0 C6 1 0.409279 1.243573 0.613687 11.00000 0.01951 0.02435 = 0.02963 0.00950 0.00253 -0.00106 C7 1 0.376949 1.353375 0.682756 11.00000 0.03465 0.02633 = 0.02408 0.00091 0.00389 -0.00166 AFIX 43 H7 2 0.413544 1.487647 0.729529 11.00000 -1.20000 AFIX 0 C8 1 0.290069 1.264409 0.682772 11.00000 0.03275 0.02796 = 0.02439 0.00079 0.00847 -0.00094 AFIX 43 H8 2 0.266678 1.338443 0.729793 11.00000 -1.20000 AFIX 0 C9 1 0.236930 1.066680 0.614015 11.00000 0.02853 0.02370 = 0.02661 0.00233 0.00797 0.00091 AFIX 43 H9 2 0.177668 1.005140 0.614719 11.00000 -1.20000 AFIX 0 C10 1 0.006362 0.289849 0.384090 11.00000 0.02383 0.02280 = 0.02627 -0.00198 0.00810 -0.00104 AFIX 23 H10A 2 -0.008564 0.152851 0.329018 11.00000 -1.20000 H10B 2 0.012948 0.159734 0.439516 11.00000 -1.20000 AFIX 0 N1 3 0.134706 0.631855 0.472982 11.00000 0.02132 0.01976 = 0.02114 -0.00006 0.00605 0.00148 O1 4 -0.066960 0.503083 0.373305 11.00000 0.02055 0.03177 = 0.02896 0.00441 0.00976 0.00199 S1 5 0.242307 0.651994 0.373722 11.00000 0.02271 0.02903 = 0.02432 -0.00043 0.00942 0.00040 CL1 6 0.517907 1.358362 0.613074 11.00000 0.02675 0.04201 = 0.03309 0.00220 0.00712 -0.00799 H1O 2 -0.087470 0.461132 0.416200 11.00000 0.04234 HKLF 4 1.0 0.00 0.00 1.00 0.00 -1.00 0.00 1.00 0.00 0.00 REM 2007may0010 in P2(1)/c REM R1 = 0.0623 for 1669 Fo > 4sig(Fo) and 0.0884 for all 2170 data REM 131 parameters refined using 1 restraints END WGHT 0.0315 3.5924 REM Highest difference peak 1.430, deepest hole -0.395, 1-sigma level 0.093 Q1 1 0.2997 1.4052 0.7488 11.00000 0.05 1.43 Q2 1 0.3305 1.2551 0.6590 11.00000 0.05 0.45 Q3 1 0.2481 1.0561 0.5694 11.00000 0.05 0.40 Q4 1 0.1881 0.5727 0.3356 11.00000 0.05 0.39 Q5 1 0.2485 0.8057 0.5290 11.00000 0.05 0.38