TITL 06skc0079p21c in P2(1)/c CELL 0.71073 5.7944 7.4316 15.9213 90.000 96.289 90.000 ZERR 4.00 0.0002 0.0005 0.0010 0.000 0.004 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O S UNIT 24 28 4 12 4 MERG 2 OMIT -3.00 55.00 OMIT -1 0 2 SHEL 7 0.77 EQIV_$1 x, -y+3/2, z-1/2 HTAB N4 O1B_$1 EQIV_$2 -x, -y+2, -z HTAB N4 O1A_$2 EQIV_$3 -x, -y+1, -z HTAB N4 O1C_$3 HTAB N4 S1_$3 EQIV_$4 x-1, -y+3/2, z-1/2 HTAB N4 O1A_$4 FMAP 2 PLAN 10 SIZE 0.03 0.06 0.20 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.026100 1.171300 FVAR 0.23949 MOLE 1 C1 1 0.127813 0.719109 0.055320 11.00000 0.01254 0.00940 = 0.01303 0.00053 -0.00027 -0.00251 C2 1 -0.092873 0.796143 0.048189 11.00000 0.01465 0.01134 = 0.01425 -0.00022 0.00272 0.00018 AFIX 43 H2 2 -0.161749 0.829742 0.097343 11.00000 -1.20000 AFIX 0 C3 1 -0.211062 0.823273 -0.031575 11.00000 0.01016 0.01100 = 0.01701 0.00058 0.00001 0.00084 AFIX 43 H3 2 -0.360746 0.876973 -0.037581 11.00000 -1.20000 AFIX 0 C4 1 -0.107819 0.770987 -0.102334 11.00000 0.01517 0.00918 = 0.01121 0.00085 -0.00206 -0.00129 C5 1 0.110016 0.693363 -0.096194 11.00000 0.01640 0.01238 = 0.01207 0.00052 0.00244 -0.00002 AFIX 43 H5 2 0.177058 0.657870 -0.145461 11.00000 -1.20000 AFIX 0 C6 1 0.229400 0.668214 -0.016152 11.00000 0.01301 0.01121 = 0.01660 0.00127 0.00036 0.00139 AFIX 43 H6 2 0.380130 0.616305 -0.010481 11.00000 -1.20000 AFIX 0 N4 3 -0.236978 0.793215 -0.186595 11.00000 0.01651 0.01239 = 0.01201 0.00070 -0.00306 -0.00010 AFIX 137 H4A 2 -0.135866 0.792427 -0.226482 11.00000 0.03525 H4B 2 -0.314902 0.899719 -0.188800 11.00000 0.02554 H4C 2 -0.340006 0.701240 -0.196588 11.00000 0.03756 AFIX 0 O1A 4 0.411487 0.859628 0.174743 11.00000 0.03273 0.01238 = 0.03225 -0.00550 -0.01759 0.00117 O1B 4 0.118673 0.650211 0.214220 11.00000 0.02588 0.04715 = 0.01298 0.00297 0.00440 0.00740 O1C 4 0.449396 0.542596 0.148480 11.00000 0.01749 0.01177 = 0.01737 0.00034 -0.00234 0.00413 S1 5 0.288499 0.690096 0.155893 11.00000 0.01697 0.01307 = 0.01236 -0.00199 -0.00305 0.00223 HKLF 4 REM 06skc0079p21c in P2(1)/c REM R1 = 0.0434 for 1298 Fo > 4sig(Fo) and 0.0589 for all 1567 data REM 104 parameters refined using 0 restraints END WGHT 0.0264 1.1675 REM Highest difference peak 0.329, deepest hole -0.526, 1-sigma level 0.083 Q1 1 0.0177 0.7354 0.0503 11.00000 0.05 0.33 Q2 1 -0.0199 0.6871 -0.2825 11.00000 0.05 0.29 Q3 1 0.3913 0.4930 0.2424 11.00000 0.05 0.28 Q4 1 0.0046 0.7454 -0.0923 11.00000 0.05 0.27 Q5 1 0.0356 0.4884 -0.1230 11.00000 0.05 0.26 Q6 1 0.5494 0.9445 0.1262 11.00000 0.05 0.26 Q7 1 0.1790 0.7224 0.0886 11.00000 0.05 0.26 Q8 1 0.1815 0.7137 -0.0521 11.00000 0.05 0.25 Q9 1 0.4349 0.9231 0.2417 11.00000 0.05 0.24 Q10 1 -0.1623 0.7785 -0.1303 11.00000 0.05 0.24