TITL 2005slh0428 in C2 C2/m CELL 0.71073 10.2973 29.8250 9.3067 90.000 90.417 90.000 ZERR 2.00 0.0008 0.0050 0.0011 0.000 0.010 0.000 LATT 7 SYMM - X, Y, - Z SFAC C H N NI PT CL UNIT 112 120 16 2 4 4 MERG 2 OMIT -3.00 55.00 OMIT 1 7 1 OMIT 1 7 0 OMIT -3 1 1 OMIT -1 1 1 OMIT 0 2 2 OMIT 11 3 0 FMAP 2 PLAN 5 SIZE 0.04 0.10 0.20 ACTA BOND $H L.S. 6 TEMP -153.00 WGHT 0.035200 6.530500 EXTI 0.000252 FVAR 1.85298 0.38363 C1 1 0.321339 0.079886 0.538149 11.00000 0.02448 0.01927 = 0.02682 -0.00084 0.00501 -0.00146 AFIX 43 H1 2 0.357069 0.078002 0.632355 11.00000 -1.20000 AFIX 0 C2 1 0.224445 0.111606 0.512392 11.00000 0.02512 0.01635 = 0.02697 -0.00056 0.00389 -0.00235 C3 1 0.173249 0.113923 0.374415 11.00000 0.03157 0.02302 = 0.03038 0.00176 0.00149 0.00385 AFIX 43 H3 2 0.105227 0.134390 0.352569 11.00000 -1.20000 AFIX 0 C4 1 0.222263 0.086107 0.268780 11.00000 0.05266 0.03468 = 0.02179 -0.00116 0.00049 0.00847 AFIX 43 H4 2 0.190362 0.087961 0.172926 11.00000 -1.20000 AFIX 0 C5 1 0.318047 0.055657 0.304549 11.00000 0.04586 0.02462 = 0.03027 -0.00117 0.01084 0.00704 AFIX 43 H5 2 0.350574 0.036563 0.231460 11.00000 -1.20000 AFIX 0 C6 1 0.174656 0.139945 0.631230 11.00000 0.01724 0.02078 = 0.02216 -0.00048 0.00174 -0.00168 C7 1 0.135047 0.184466 0.606849 11.00000 0.01709 0.02270 = 0.02235 0.00229 -0.00015 0.00025 AFIX 43 H7 2 0.144911 0.197273 0.514105 11.00000 -1.20000 AFIX 0 C8 1 0.081764 0.209925 0.716436 11.00000 0.01762 0.01904 = 0.02197 -0.00125 -0.00083 -0.00101 C9 1 0.065058 0.192787 0.856083 11.00000 0.01536 0.01796 = 0.02072 -0.00083 -0.00100 -0.00032 C10 1 0.110549 0.148886 0.880142 11.00000 0.02151 0.01984 = 0.02171 0.00272 0.00162 -0.00051 AFIX 43 H10 2 0.105319 0.136661 0.974180 11.00000 -1.20000 AFIX 0 C11 1 0.162945 0.122754 0.770928 11.00000 0.01738 0.02045 = 0.03031 0.00169 0.00100 0.00157 AFIX 43 H11 2 0.190983 0.093056 0.791145 11.00000 -1.20000 AFIX 0 C12 1 0.035295 0.257158 0.693089 11.00000 0.02563 0.02186 = 0.01913 0.00030 0.00005 0.00322 AFIX 23 H12A 2 0.084415 0.271110 0.613716 11.00000 -1.20000 H12B 2 -0.057877 0.256958 0.666100 11.00000 -1.20000 AFIX 0 C13 1 -0.022157 0.325693 0.811558 11.00000 0.03838 0.01969 = 0.02710 0.00208 -0.00023 0.00793 AFIX 33 H13A 2 -0.011860 0.344046 0.898238 11.00000 -1.50000 H13B 2 -0.114093 0.318238 0.797743 11.00000 -1.50000 H13C 2 0.009001 0.342467 0.728082 11.00000 -1.50000 AFIX 0 C14 1 0.194488 0.295181 0.843486 11.00000 0.02484 0.02756 = 0.03029 0.00368 0.00190 -0.00563 AFIX 33 H14A 2 0.245393 0.267588 0.853743 11.00000 -1.50000 H14B 2 0.207001 0.313940 0.928922 11.00000 -1.50000 H14C 2 0.223272 0.311582 0.758210 11.00000 -1.50000 AFIX 0 N1 3 0.367220 0.051783 0.437391 11.00000 0.02441 0.01844 = 0.02787 -0.00127 0.00579 0.00014 N2 3 0.054468 0.283687 0.827663 11.00000 0.02180 0.01619 = 0.02026 0.00083 0.00054 0.00116 NI1 4 0.500000 0.000000 0.500000 10.25000 0.02155 0.01275 = 0.03052 0.00000 0.00932 0.00000 PT1 5 0.000000 0.237047 1.000000 10.50000 0.01713 0.01656 = 0.01934 0.00000 0.00113 0.00000 CL1 6 0.590159 0.000000 0.253059 10.50000 0.04819 0.03443 = 0.05630 0.00000 0.01117 0.00000 HKLF 4 1.0 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 REM 2005slh0428 in C2 C2/m REM R1 = 0.0269 for 3101 Fo > 4sig(Fo) and 0.0295 for all 3326 data REM 162 parameters refined using 0 restraints END WGHT 0.0351 6.6331 REM Highest difference peak 1.647, deepest hole -1.499, 1-sigma level 0.126 Q1 1 0.0000 0.2898 1.0000 10.50000 0.05 1.65 Q2 1 0.5957 0.0000 0.3594 10.50000 0.05 1.17 Q3 1 0.0273 0.2388 1.0864 11.00000 0.05 0.89 Q4 1 0.5935 0.0000 0.1276 10.50000 0.05 0.63 Q5 1 0.0000 0.2044 1.0000 10.50000 0.05 0.61