TITL 07skc0010cc in Cc CELL 0.71073 13.8261 11.0607 9.6798 90.000 115.478 90.000 ZERR 4.00 0.0010 0.0010 0.0009 0.000 0.007 0.000 LATT -7 SYMM X, - Y, 1/2 + Z SFAC C H N O UNIT 48 92 4 16 MERG 4 OMIT -3.00 55.00 SHEL 7 0.77 EQIV_$1 x-1/2, y+1/2, z-1 HTAB O1A O6A_$1 HTAB N21 O6B_$1 EQIV_$2 x-1/2, -y+3/2, z-1/2 HTAB N21 O6A_$2 FMAP 2 PLAN 10 SIZE 0.02 0.06 0.12 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.030200 1.078500 FVAR 0.52856 MOLE 1 C1 1 0.134468 0.854173 0.051205 11.00000 0.02566 0.02543 = 0.02165 0.00225 0.01011 0.00477 C2 1 0.210080 0.846962 0.217814 11.00000 0.02797 0.02450 = 0.02179 0.00244 0.00469 0.00223 AFIX 23 H2A 2 0.176556 0.887098 0.277767 11.00000 -1.20000 H2B 2 0.276068 0.892299 0.235196 11.00000 -1.20000 AFIX 0 C3 1 0.240942 0.718293 0.277587 11.00000 0.02437 0.02358 = 0.01844 0.00278 0.00581 0.00162 AFIX 23 H3A 2 0.271457 0.676141 0.215144 11.00000 -1.20000 H3B 2 0.175968 0.673811 0.266950 11.00000 -1.20000 AFIX 0 C4 1 0.322644 0.717377 0.445175 11.00000 0.02649 0.02203 = 0.02079 0.00318 0.00469 0.00467 AFIX 23 H4A 2 0.386425 0.764371 0.455848 11.00000 -1.20000 H4B 2 0.291104 0.757744 0.507519 11.00000 -1.20000 AFIX 0 C5 1 0.357363 0.590889 0.506494 11.00000 0.02624 0.02197 = 0.01718 -0.00049 0.00463 0.00167 AFIX 23 H5A 2 0.292753 0.542500 0.488293 11.00000 -1.20000 H5B 2 0.393065 0.552902 0.448076 11.00000 -1.20000 AFIX 0 C6 1 0.432479 0.585655 0.674952 11.00000 0.02277 0.02072 = 0.02049 0.00209 0.00998 0.00152 O1A 4 0.113149 0.967388 0.002615 11.00000 0.04194 0.02141 = 0.02175 0.00224 -0.00051 0.00559 AFIX 147 H1 2 0.068102 0.967903 -0.089532 11.00000 0.05046 AFIX 0 O1B 4 0.097223 0.767572 -0.030686 11.00000 0.04923 0.02509 = 0.02178 0.00157 -0.00009 0.00126 O6A 4 0.479758 0.485004 0.724528 11.00000 0.04271 0.02318 = 0.01861 0.00259 0.00322 0.01169 O6B 4 0.443572 0.675043 0.757362 11.00000 0.05037 0.02553 = 0.02095 -0.00085 0.00378 0.01044 MOLE 2 C22 1 -0.072152 1.287550 0.082448 11.00000 0.03103 0.02869 = 0.03227 0.00068 0.01544 -0.00146 AFIX 23 H22A 2 -0.041266 1.320917 0.187567 11.00000 -1.20000 H22B 2 -0.137516 1.241814 0.067294 11.00000 -1.20000 AFIX 0 C23 1 -0.102806 1.390952 -0.030835 11.00000 0.02777 0.02789 = 0.03387 0.00251 0.01170 0.00566 AFIX 23 H23A 2 -0.168336 1.429451 -0.033879 11.00000 -1.20000 H23B 2 -0.121031 1.357108 -0.133751 11.00000 -1.20000 AFIX 0 C24 1 -0.017983 1.488809 0.001338 11.00000 0.03779 0.02526 = 0.03662 0.00243 0.01417 0.00532 AFIX 23 H24A 2 -0.044767 1.547527 -0.084153 11.00000 -1.20000 H24B 2 -0.009021 1.532649 0.095260 11.00000 -1.20000 AFIX 0 C25 1 0.091435 1.443780 0.021709 11.00000 0.03450 0.02287 = 0.04069 0.00184 0.01654 -0.00154 AFIX 23 H25A 2 0.136653 1.514256 0.025504 11.00000 -1.20000 H25B 2 0.082353 1.394547 -0.068477 11.00000 -1.20000 AFIX 0 C26 1 0.149294 1.368147 0.166104 11.00000 0.02464 0.02893 = 0.03362 -0.00154 0.00849 -0.00487 AFIX 23 H26A 2 0.227439 1.378428 0.201119 11.00000 -1.20000 H26B 2 0.131039 1.400633 0.247236 11.00000 -1.20000 AFIX 0 C27 1 0.124147 1.234148 0.149273 11.00000 0.02466 0.02663 = 0.02778 0.00277 0.00877 0.00371 AFIX 23 H27A 2 0.162154 1.196756 0.093676 11.00000 -1.20000 H27B 2 0.153119 1.197617 0.252643 11.00000 -1.20000 AFIX 0 N21 3 0.007195 1.202635 0.066952 11.00000 0.02911 0.01973 = 0.02204 -0.00016 0.00747 -0.00009 AFIX 23 H21A 2 -0.009578 1.195411 -0.035535 11.00000 0.02623 H21B 2 -0.002342 1.127736 0.100554 11.00000 0.05166 HKLF 4 REM 07skc0010cc in Cc REM R1 = 0.0438 for 1348 Fo > 4sig(Fo) and 0.0541 for all 1536 data REM 158 parameters refined using 2 restraints END WGHT 0.0302 1.0785 REM Highest difference peak 0.158, deepest hole -0.200, 1-sigma level 0.044 Q1 1 -0.0316 1.6054 -0.1427 11.00000 0.05 0.16 Q2 1 -0.0295 1.2564 -0.1394 11.00000 0.05 0.16 Q3 1 0.0433 1.5465 0.2160 11.00000 0.05 0.15 Q4 1 -0.0249 1.4966 -0.1389 11.00000 0.05 0.15 Q5 1 0.3373 0.5898 0.1431 11.00000 0.05 0.15 Q6 1 0.0843 0.8095 -0.1371 11.00000 0.05 0.15 Q7 1 0.3400 0.5403 0.3823 11.00000 0.05 0.15 Q8 1 -0.0186 1.3550 0.2555 11.00000 0.05 0.14 Q9 1 0.4877 0.4820 0.6573 11.00000 0.05 0.14 Q10 1 0.3817 0.5882 0.5848 11.00000 0.05 0.14