TITL 06skc0070p212121 in P2(1)2(1)2(1) CELL 0.71073 7.0493 11.3995 16.4313 90.000 90.000 90.000 ZERR 4.00 0.0004 0.0005 0.0009 0.000 0.000 0.000 LATT -1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM - X, 1/2 + Y, 1/2 - Z SYMM 1/2 + X, 1/2 - Y, - Z SFAC C H N O S UNIT 52 64 8 12 4 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 FMAP 2 PLAN 10 SIZE 0.01 0.17 0.18 ACTA HTAB N21 O1B EQIV_$1 -x+1/2, -y+2, z+1/2 HTAB N4 O1C_$1 HTAB N4 S1_$1 EQIV_$2 x-1/2, -y+3/2, -z+1 HTAB N4 O1A_$2 EQIV_$3 -x+1, y-1/2, -z+1/2 HTAB N21 O1A_$3 EQIV_$4 -x, y-1/2, -z+1/2 HTAB N21 O1C_$4 BOND $H L.S. 4 TEMP -153.00 WGHT 0.035100 5.332700 FVAR 0.38031 MOLE 1 C1 1 0.238052 0.887070 0.409631 11.00000 0.01391 0.00884 = 0.01269 0.00057 0.00116 -0.00248 C2 1 0.297459 0.970499 0.465090 11.00000 0.02100 0.00959 = 0.02738 -0.00202 0.00194 0.00035 AFIX 43 H2 2 0.356235 1.040695 0.446781 11.00000 -1.20000 AFIX 0 C3 1 0.270655 0.951058 0.547930 11.00000 0.01758 0.01724 = 0.01967 -0.01033 0.00332 -0.00396 AFIX 43 H3 2 0.311771 1.008391 0.586002 11.00000 -1.20000 AFIX 0 C4 1 0.184609 0.848977 0.575719 11.00000 0.01324 0.02054 = 0.01669 0.00384 0.00399 0.00156 C5 1 0.126510 0.765196 0.518281 11.00000 0.01129 0.01348 = 0.02985 0.00313 0.00352 -0.00398 AFIX 43 H5 2 0.069255 0.694279 0.536134 11.00000 -1.20000 AFIX 0 C6 1 0.151619 0.784758 0.436661 11.00000 0.01439 0.01435 = 0.02240 -0.00284 0.00022 -0.00404 AFIX 43 H6 2 0.109638 0.727982 0.398361 11.00000 -1.20000 AFIX 0 N4 3 0.152288 0.829787 0.656889 11.00000 0.04267 0.02759 = 0.01688 -0.00206 0.00447 -0.01443 AFIX 93 H4A 2 0.186291 0.882862 0.692940 11.00000 -1.20000 H4B 2 0.097534 0.764391 0.672954 11.00000 -1.20000 AFIX 0 O1A 4 0.471856 0.929426 0.291286 11.00000 0.01634 0.03106 = 0.02858 -0.00461 0.00311 -0.00008 O1B 4 0.202493 0.804422 0.264271 11.00000 0.03091 0.02190 = 0.02447 -0.00114 -0.00380 -0.00502 O1C 4 0.155582 1.012434 0.282147 11.00000 0.02906 0.02593 = 0.02274 0.00524 0.00649 0.00859 S1 5 0.268528 0.909680 0.304317 11.00000 0.01388 0.01783 = 0.01590 -0.00170 0.00031 0.00220 MOLE 2 C21 1 0.250384 0.607655 0.106872 11.00000 0.01336 0.01970 = 0.02124 0.00063 0.00257 -0.00094 C22 1 0.194284 0.522236 0.051853 11.00000 0.01717 0.00908 = 0.03415 0.00244 0.00591 -0.00146 AFIX 43 H22 2 0.141733 0.450426 0.070626 11.00000 -1.20000 AFIX 0 C23 1 0.215519 0.542529 -0.030523 11.00000 0.01680 0.01681 = 0.02912 -0.00641 0.00274 0.00114 AFIX 43 H23 2 0.179299 0.483592 -0.068331 11.00000 -1.20000 AFIX 0 C24 1 0.289471 0.648451 -0.058965 11.00000 0.00895 0.02778 = 0.01672 -0.00095 0.00298 0.00589 C25 1 0.347462 0.731029 -0.001867 11.00000 0.02016 0.01425 = 0.02635 0.00376 0.00328 0.00359 AFIX 43 H25 2 0.402665 0.802404 -0.020030 11.00000 -1.20000 AFIX 0 C26 1 0.326663 0.711694 0.080726 11.00000 0.00889 0.01073 = 0.03067 -0.00440 0.00594 0.00196 AFIX 43 H26 2 0.364726 0.769737 0.118865 11.00000 -1.20000 AFIX 0 C27 1 0.311272 0.673245 -0.148783 11.00000 0.03034 0.03535 = 0.02704 0.00588 -0.00042 -0.00925 AFIX 137 H27A 2 0.312948 0.758227 -0.157765 11.00000 -1.50000 H27B 2 0.204615 0.638533 -0.178508 11.00000 -1.50000 H27C 2 0.430396 0.639061 -0.168351 11.00000 -1.50000 AFIX 0 N21 3 0.226867 0.583459 0.194887 11.00000 0.02253 0.01784 = 0.02291 0.00375 0.00336 -0.00239 AFIX 137 H21A 2 0.325692 0.539047 0.212783 11.00000 -1.50000 H21B 2 0.116245 0.544073 0.203147 11.00000 -1.50000 H21C 2 0.224219 0.652395 0.222790 11.00000 -1.50000 HKLF 4 REM 06skc0070p212121 in P2(1)2(1)2(1) REM R1 = 0.0809 for 2349 Fo > 4sig(Fo) and 0.1076 for all 3016 data REM 174 parameters refined using 0 restraints END WGHT 0.0349 5.3572 REM Highest difference peak 1.126, deepest hole -0.471, 1-sigma level 0.107 Q1 1 0.2688 0.6614 -0.1988 11.00000 0.05 1.13 Q2 1 0.2212 0.8419 0.3027 11.00000 0.05 0.83 Q3 1 0.5023 0.6800 -0.2174 11.00000 0.05 0.46 Q4 1 0.2554 0.8979 0.3618 11.00000 0.05 0.45 Q5 1 0.1939 0.5643 -0.2286 11.00000 0.05 0.42 Q6 1 0.3532 0.9084 0.5224 11.00000 0.05 0.41 Q7 1 0.3044 0.7172 0.0396 11.00000 0.05 0.40 Q8 1 0.2780 0.4847 0.0307 11.00000 0.05 0.39 Q9 1 0.1326 0.5827 -0.0017 11.00000 0.05 0.38 Q10 1 0.2228 0.6966 0.3435 11.00000 0.05 0.38