TITL 06skc0019p21 in P2(1) CELL 0.71073 5.6889 8.9638 13.2457 90.000 97.112 90.000 ZERR 2.00 0.0004 0.0004 0.0011 0.000 0.003 0.000 LATT -1 SYMM - X, 1/2 + Y, - Z SFAC C H N O S UNIT 28 34 2 6 2 MERG 2 OMIT -3.00 55.00 OMIT -3 0 11 SHEL 7 0.77 HTAB N21 O1B EQIV_$1 -x+2, y+1/2, -z+2 HTAB N21 O1A_$1 EQIV_$2 -x+1, y+1/2, -z+2 HTAB N21 O1B_$2 HTAB N21 O1C_$2 HTAB N21 S1_$2 FMAP 2 PLAN 10 SIZE 0.01 0.05 0.07 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.036300 0.123800 FVAR 1.51165 MOLE 1 C4 1 0.376812 0.372844 0.552423 11.00000 0.02275 0.02039 = 0.01773 -0.00055 0.00625 0.00187 C3 1 0.233421 0.269220 0.594309 11.00000 0.01287 0.02948 = 0.02098 -0.00092 0.00143 0.00029 AFIX 43 H3 2 0.078291 0.250307 0.561381 11.00000 -1.20000 AFIX 0 C2 1 0.313244 0.193790 0.682752 11.00000 0.01843 0.01885 = 0.02257 -0.00080 0.00756 0.00115 AFIX 43 H2 2 0.212734 0.124434 0.710665 11.00000 -1.20000 AFIX 0 C1 1 0.540876 0.219374 0.730978 11.00000 0.01623 0.01400 = 0.01564 0.00086 0.00269 0.00419 C6 1 0.688274 0.321515 0.689666 11.00000 0.01633 0.01844 = 0.01634 -0.00066 0.00581 0.00350 AFIX 43 H6 2 0.844308 0.339424 0.721939 11.00000 -1.20000 AFIX 0 C5 1 0.603823 0.396127 0.601175 11.00000 0.02256 0.01970 = 0.02088 -0.00006 0.00783 -0.00053 AFIX 43 H5 2 0.704208 0.465287 0.573000 11.00000 -1.20000 AFIX 0 C7 1 0.287785 0.455707 0.456302 11.00000 0.02715 0.03288 = 0.02276 -0.00033 0.00247 0.00038 AFIX 137 H7A 2 0.114190 0.454898 0.446759 11.00000 -1.50000 H7B 2 0.346832 0.407122 0.398126 11.00000 -1.50000 H7C 2 0.344419 0.559004 0.461494 11.00000 -1.50000 AFIX 0 O1A 4 0.897896 0.114689 0.847763 11.00000 0.01421 0.02906 = 0.02504 0.00838 0.00218 0.00478 O1B 4 0.573667 0.219150 0.928570 11.00000 0.02520 0.02101 = 0.01981 -0.00064 0.00659 0.00241 O1C 4 0.521998 -0.017153 0.842223 11.00000 0.02535 0.01612 = 0.02363 0.00349 0.00387 0.00174 S1 5 0.642881 0.125455 0.845883 11.00000 0.01598 0.01810 = 0.01652 0.00201 0.00343 0.00205 MOLE 2 C24 1 1.144952 0.665297 0.768424 11.00000 0.02321 0.01710 = 0.02016 -0.00516 0.00151 -0.00580 C23 1 1.217122 0.534614 0.818344 11.00000 0.01891 0.02196 = 0.02405 -0.00987 0.00361 0.00284 AFIX 43 H23 2 1.351643 0.483361 0.799922 11.00000 -1.20000 AFIX 0 C22 1 1.098056 0.476607 0.894559 11.00000 0.02341 0.01137 = 0.02321 -0.00077 0.00289 -0.00199 AFIX 43 H22 2 1.149974 0.386786 0.928297 11.00000 -1.20000 AFIX 0 C21 1 0.901935 0.551992 0.920653 11.00000 0.01746 0.02565 = 0.01090 -0.00362 0.00317 -0.00144 C26 1 0.826656 0.681904 0.872792 11.00000 0.02082 0.02068 = 0.02449 -0.00621 0.00053 0.00436 AFIX 43 H26 2 0.691051 0.732271 0.890922 11.00000 -1.20000 AFIX 0 C25 1 0.949985 0.739263 0.797686 11.00000 0.02851 0.02129 = 0.02087 0.00250 0.00032 0.00450 AFIX 43 H25 2 0.900287 0.830748 0.765677 11.00000 -1.20000 AFIX 0 C27 1 1.273992 0.726424 0.684558 11.00000 0.03143 0.02841 = 0.02151 -0.00072 0.00621 0.00039 AFIX 137 H27A 2 1.295349 0.834301 0.693543 11.00000 -1.50000 H27B 2 1.181247 0.706475 0.618558 11.00000 -1.50000 H27C 2 1.429221 0.678213 0.687084 11.00000 -1.50000 AFIX 0 N21 3 0.776529 0.491489 1.001781 11.00000 0.01937 0.02204 = 0.01796 -0.00489 0.00225 -0.00119 AFIX 137 H21A 2 0.877638 0.486073 1.060539 11.00000 -1.50000 H21B 2 0.721273 0.398653 0.984066 11.00000 -1.50000 H21C 2 0.652806 0.552171 1.011113 11.00000 -1.50000 HKLF 4 REM 06skc0019p21 in P2(1) REM R1 = 0.0579 for 2227 Fo > 4sig(Fo) and 0.0831 for all 2844 data REM 175 parameters refined using 1 restraints END WGHT 0.0371 0.1195 REM Highest difference peak 0.337, deepest hole -0.354, 1-sigma level 0.075 Q1 1 0.9305 0.4927 0.8707 11.00000 0.05 0.34 Q2 1 1.1052 0.1801 0.8034 11.00000 0.05 0.33 Q3 1 0.1802 0.6349 0.4837 11.00000 0.05 0.29 Q4 1 1.3718 0.4032 1.0347 11.00000 0.05 0.29 Q5 1 1.5341 0.8219 0.7205 11.00000 0.05 0.27 Q6 1 0.6075 0.1309 0.7744 11.00000 0.05 0.27 Q7 1 0.9122 0.0390 0.7663 11.00000 0.05 0.27 Q8 1 0.6563 -0.0906 0.8874 11.00000 0.05 0.26 Q9 1 0.4962 0.2064 0.8718 11.00000 0.05 0.25 Q10 1 0.6245 0.2861 0.5237 11.00000 0.05 0.25