TITL 06skc0034p21c in P2(1)/c CELL 0.71073 6.4624 18.8186 7.1493 90.000 98.878 90.000 ZERR 4.00 0.0004 0.0010 0.0005 0.000 0.004 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O UNIT 28 40 8 16 MERG 2 OMIT -3.00 55.00 OMIT 1 1 1 OMIT 0 1 1 SHEL 7 0.77 HTAB N23 O2A FMAP 2 PLAN 10 SIZE 0.01 0.05 0.06 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.032800 0.512700 FVAR 0.63810 MOLE 1 C1 1 0.433725 0.565205 0.647754 11.00000 0.02401 0.01647 = 0.01786 -0.00173 0.00298 0.00133 C2 1 0.650949 0.597722 0.732073 11.00000 0.01976 0.01890 = 0.02165 0.00007 0.00150 0.00066 C3 1 0.109013 0.587754 0.459361 11.00000 0.01753 0.02728 = 0.03365 -0.00074 -0.00567 -0.00301 AFIX 137 H3A 2 0.118159 0.545004 0.382784 11.00000 -1.50000 H3B 2 0.036258 0.625309 0.379961 11.00000 -1.50000 H3C 2 0.031249 0.576851 0.563156 11.00000 -1.50000 AFIX 0 O1A 4 0.377304 0.506443 0.682582 11.00000 0.02598 0.02147 = 0.03074 0.00416 -0.00111 -0.00417 O1B 4 0.318418 0.611596 0.536653 11.00000 0.01792 0.01832 = 0.03021 0.00209 -0.00278 -0.00060 O2A 4 0.771423 0.554532 0.831164 11.00000 0.02234 0.01962 = 0.03034 0.00268 -0.00530 0.00035 O2B 4 0.683757 0.660244 0.697079 11.00000 0.02643 0.01847 = 0.03549 0.00279 -0.00529 -0.00383 MOLE 2 C22 1 1.304511 0.603045 1.056119 11.00000 0.02050 0.01504 = 0.02087 0.00011 0.00173 0.00073 AFIX 43 H22 2 1.341956 0.555204 1.087440 11.00000 -1.20000 AFIX 0 C24 1 1.127016 0.697303 0.945334 11.00000 0.02535 0.01787 = 0.02731 0.00487 -0.00033 0.00210 AFIX 43 H24 2 1.016634 0.726552 0.885088 11.00000 -1.20000 AFIX 0 C25 1 1.318209 0.719572 1.028945 11.00000 0.02552 0.01562 = 0.03117 0.00047 0.00002 0.00011 AFIX 43 H25 2 1.368040 0.767129 1.038407 11.00000 -1.20000 AFIX 0 C26 1 1.641110 0.658952 1.200597 11.00000 0.01834 0.02791 = 0.02735 -0.00164 -0.00262 -0.00154 AFIX 137 H26A 2 1.639362 0.670985 1.333711 11.00000 -1.50000 H26B 2 1.725722 0.693905 1.144468 11.00000 -1.50000 H26C 2 1.701693 0.611526 1.192365 11.00000 -1.50000 AFIX 0 N21 3 1.426084 0.659612 1.097539 11.00000 0.01777 0.01796 = 0.01940 -0.00020 -0.00058 -0.00040 N23 3 1.121723 0.624923 0.963428 11.00000 0.02035 0.02087 = 0.02172 0.00118 -0.00251 -0.00290 AFIX 43 H23 2 1.014717 0.597418 0.920638 11.00000 0.03489 HKLF 4 REM 06skc0034p21c in P2(1)/c REM R1 = 0.0609 for 1279 Fo > 4sig(Fo) and 0.1145 for all 1972 data REM 121 parameters refined using 0 restraints END WGHT 0.0328 0.5123 REM Highest difference peak 0.225, deepest hole -0.261, 1-sigma level 0.060 Q1 1 0.8250 0.7057 0.7865 11.00000 0.05 0.22 Q2 1 1.3295 0.5034 1.1829 11.00000 0.05 0.22 Q3 1 1.0601 0.7027 0.6401 11.00000 0.05 0.21 Q4 1 1.5721 0.5304 1.1025 11.00000 0.05 0.21 Q5 1 1.6828 0.6303 0.9576 11.00000 0.05 0.21 Q6 1 0.1748 0.5212 0.2377 11.00000 0.05 0.20 Q7 1 1.7238 0.7709 1.0932 11.00000 0.05 0.20 Q8 1 0.4270 0.6265 0.4653 11.00000 0.05 0.20 Q9 1 0.4658 0.4414 0.6924 11.00000 0.05 0.20 Q10 1 0.8831 0.6124 1.0653 11.00000 0.05 0.19