TITL 06skc0047p-1 in P-1 CELL 0.71073 8.1285 9.1297 13.7387 89.781 89.170 79.782 ZERR 2.00 0.0006 0.0007 0.0011 0.004 0.004 0.005 LATT 1 SFAC C H N O UNIT 36 56 8 16 MERG 2 OMIT -3.00 55.00 OMIT 1 -4 3 OMIT -1 2 3 OMIT 0 2 6 OMIT 1 -1 11 SHEL 7 0.77 HTAB O1A O31A HTAB N43 O35B EQIV_$1 x+1, y-1, z HTAB N23 O31B_$1 EQIV_$2 x, y, z-1 HTAB O5B O35A_$2 FMAP 2 PLAN 10 SIZE 0.04 0.06 0.10 ACTA MPLA O1A O1B C1 MPLA O5A O5B C5 BOND $H L.S. 4 TEMP -153.00 WGHT 0.069500 9.757200 FVAR 0.77012 MOLE 1 C1 1 0.678375 0.555376 0.804645 11.00000 0.03448 0.02156 = 0.02152 -0.00612 0.00137 0.00030 C2 1 0.600008 0.630781 0.714166 11.00000 0.03045 0.02661 = 0.02640 -0.00399 -0.00071 -0.00364 AFIX 23 H2A 2 0.600160 0.738837 0.719738 11.00000 -1.20000 H2B 2 0.481821 0.617457 0.712760 11.00000 -1.20000 AFIX 0 C3 1 0.682173 0.577414 0.617526 11.00000 0.02710 0.01318 = 0.01932 -0.00101 -0.00224 0.00474 AFIX 23 H3A 2 0.676074 0.471099 0.607956 11.00000 -1.20000 H3B 2 0.801475 0.587392 0.617672 11.00000 -1.20000 AFIX 0 C4 1 0.592797 0.670153 0.534517 11.00000 0.03088 0.02293 = 0.02204 0.00564 -0.00678 -0.00329 AFIX 23 H4A 2 0.471641 0.668035 0.539744 11.00000 -1.20000 H4B 2 0.607544 0.774783 0.542308 11.00000 -1.20000 AFIX 0 C5 1 0.654804 0.616989 0.433879 11.00000 0.02757 0.02507 = 0.01944 -0.00330 -0.00611 -0.00181 O1A 4 0.609930 0.609282 0.888261 11.00000 0.03955 0.03764 = 0.01589 -0.00622 0.00141 0.00134 AFIX 147 H1 2 0.535180 0.683373 0.877271 11.00000 -1.50000 AFIX 0 O1B 4 0.790326 0.449405 0.801316 11.00000 0.03202 0.02918 = 0.01880 -0.00296 0.00157 0.00091 O5A 4 0.765619 0.503431 0.420823 11.00000 0.03198 0.03181 = 0.02163 -0.00537 -0.00006 0.00668 O5B 4 0.586383 0.690874 0.360374 11.00000 0.03747 0.02916 = 0.01953 0.00096 -0.00144 0.00804 AFIX 147 H5 2 0.519474 0.766023 0.380219 11.00000 -1.50000 AFIX 0 MOLE 2 C22 1 1.048388 0.186500 0.695773 11.00000 0.02780 0.02359 = 0.02431 -0.00876 0.00075 -0.00352 AFIX 43 H22 2 0.975873 0.265617 0.727451 11.00000 -1.20000 AFIX 0 C24 1 1.237578 -0.015255 0.668919 11.00000 0.03296 0.03666 = 0.03912 0.00402 0.00336 -0.00493 AFIX 43 H24 2 1.319810 -0.101313 0.679890 11.00000 -1.20000 AFIX 0 C25 1 1.184221 0.039027 0.585551 11.00000 0.03024 0.02946 = 0.04423 0.00574 -0.00971 -0.00354 AFIX 43 H25 2 1.222336 -0.003114 0.524399 11.00000 -1.20000 AFIX 0 C26 1 0.973229 0.257891 0.525199 11.00000 0.02810 0.03190 = 0.05363 0.00629 -0.01090 0.00804 AFIX 137 H26A 2 0.853625 0.256954 0.534333 11.00000 -1.50000 H26B 2 1.008992 0.220319 0.460146 11.00000 -1.50000 H26C 2 0.993753 0.359935 0.531868 11.00000 -1.50000 AFIX 0 N21 3 1.065433 0.165367 0.596924 11.00000 0.02584 0.02825 = 0.03182 0.00564 -0.00597 -0.00414 N23 3 1.149990 0.078076 0.738995 11.00000 0.03950 0.04033 = 0.02687 -0.00929 0.00370 -0.01015 AFIX 43 H23 2 1.160737 0.066533 0.802342 11.00000 0.03893 AFIX 0 MOLE 3 C31 1 0.317309 0.912413 0.933173 11.00000 0.02158 0.02791 = 0.01075 -0.00726 0.00263 -0.00820 C32 1 0.376013 0.860416 1.034877 11.00000 0.03027 0.02572 = 0.01266 -0.00285 0.00256 -0.00307 AFIX 23 H32A 2 0.359797 0.756088 1.042914 11.00000 -1.20000 H32B 2 0.497657 0.860271 1.037875 11.00000 -1.20000 AFIX 0 C33 1 0.292992 0.948790 1.120664 11.00000 0.02663 0.01313 = 0.01477 0.00006 -0.00056 0.00464 AFIX 23 H33A 2 0.172088 0.944686 1.121779 11.00000 -1.20000 H33B 2 0.305348 1.054241 1.113438 11.00000 -1.20000 AFIX 0 C34 1 0.370007 0.887793 1.215872 11.00000 0.03038 0.01963 = 0.01185 0.00401 0.00063 -0.00109 AFIX 23 H34A 2 0.360031 0.781478 1.220539 11.00000 -1.20000 H34B 2 0.490745 0.892441 1.213137 11.00000 -1.20000 AFIX 0 C35 1 0.297069 0.964356 1.307689 11.00000 0.03140 0.02755 = 0.01624 0.00462 0.00080 -0.01209 O31A 4 0.382100 0.830737 0.862782 11.00000 0.03465 0.03125 = 0.01805 -0.00151 0.00286 -0.00228 O31B 4 0.212779 1.027174 0.925242 11.00000 0.03736 0.03274 = 0.01760 0.00568 -0.00357 -0.00054 O35A 4 0.358687 0.907065 1.387339 11.00000 0.03793 0.04048 = 0.00819 -0.00244 0.00225 0.00268 O35B 4 0.183371 1.076570 1.306353 11.00000 0.03294 0.02799 = 0.01887 -0.00010 0.00105 0.00189 MOLE 4 C42 1 -0.100689 1.376325 1.207811 11.00000 0.03062 0.03749 = 0.01756 0.01045 -0.00423 -0.01257 AFIX 43 H42 2 -0.123094 1.402919 1.274091 11.00000 -1.20000 AFIX 0 C44 1 -0.001166 1.255806 1.072792 11.00000 0.02764 0.02769 = 0.04060 0.00946 -0.00432 0.00181 AFIX 43 H44 2 0.058353 1.183234 1.029825 11.00000 -1.20000 AFIX 0 C45 1 -0.106055 1.379289 1.050513 11.00000 0.03252 0.02649 = 0.04272 -0.00361 0.00250 -0.00117 AFIX 43 H45 2 -0.133833 1.410921 0.985925 11.00000 -1.20000 AFIX 0 C46 1 -0.286638 1.595949 1.134331 11.00000 0.04230 0.04112 = 0.03998 -0.00141 0.00357 0.00083 AFIX 137 H46A 2 -0.232821 1.675686 1.107811 11.00000 -1.50000 H46B 2 -0.320768 1.618607 1.202106 11.00000 -1.50000 H46C 2 -0.385249 1.588044 1.095844 11.00000 -1.50000 AFIX 0 N41 3 -0.167705 1.453560 1.130160 11.00000 0.03171 0.03002 = 0.03330 0.00750 -0.00471 -0.00624 N43 3 0.001211 1.257631 1.176014 11.00000 0.03584 0.02871 = 0.02498 0.00569 -0.00133 0.00102 AFIX 43 H43 2 0.061372 1.190013 1.212876 11.00000 -1.20000 HKLF 4 1.0 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 REM 06skc0047p-1 in P-1 REM R1 = 0.1381 for 2970 Fo > 4sig(Fo) and 0.1929 for all 4591 data REM 276 parameters refined using 0 restraints END WGHT 0.0695 9.7573 REM Highest difference peak 1.166, deepest hole -0.615, 1-sigma level 0.120 Q1 1 -0.1811 1.4486 1.2447 11.00000 0.05 1.17 Q2 1 0.9898 0.2504 0.6660 11.00000 0.05 0.69 Q3 1 0.8310 0.4472 0.4474 11.00000 0.05 0.67 Q4 1 0.4620 0.8402 0.3954 11.00000 0.05 0.66 Q5 1 1.1184 0.1450 0.5188 11.00000 0.05 0.64 Q6 1 0.6730 0.6171 0.3596 11.00000 0.05 0.62 Q7 1 1.1580 0.0660 0.6558 11.00000 0.05 0.60 Q8 1 0.5038 0.7744 0.8633 11.00000 0.05 0.55 Q9 1 0.5447 0.7243 0.7255 11.00000 0.05 0.54 Q10 1 -0.0791 1.3596 1.1007 11.00000 0.05 0.52