TITL 06skc0027p-1 in P-1 CELL 0.71073 7.5275 9.4025 9.9908 64.266 68.172 74.175 ZERR 2.00 0.0003 0.0004 0.0004 0.002 0.002 0.002 LATT 1 SFAC C H N O UNIT 18 28 4 12 MERG 2 OMIT -3.00 55.00 OMIT 3 1 0 OMIT -3 2 0 OMIT -3 3 0 OMIT 3 2 0 OMIT 3 6 2 SHEL 7 0.77 HTAB O2 O1A EQIV_$1 -x+1, -y, -z+1 HTAB O2 O2_$1 EQIV_$2 x+1, y, z HTAB O4A O1A_$2 EQIV_$3 -x+1, -y-1, -z+1 HTAB N23 O4B_$3 HTAB N23 O3_$3 EQIV_$4 -x+1, -y, -z HTAB O3 O1B_$4 FMAP 2 PLAN 10 SIZE 0.05 0.07 0.08 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.116700 1.987800 FVAR 1.20941 MOLE 1 C1 1 0.394177 0.179999 0.111698 11.00000 0.02320 0.01463 = 0.02331 -0.00535 -0.00995 -0.00201 C2 1 0.562665 0.168701 0.168525 11.00000 0.01959 0.01820 = 0.02457 -0.00829 -0.00928 -0.00368 AFIX 13 H2 2 0.618214 0.271544 0.108496 11.00000 -1.20000 AFIX 0 C3 1 0.718041 0.035957 0.132959 11.00000 0.01943 0.02137 = 0.02310 -0.00964 -0.00595 -0.00249 AFIX 13 H3 2 0.763689 0.061677 0.018346 11.00000 -1.20000 AFIX 0 C4 1 0.886557 0.021921 0.188268 11.00000 0.01965 0.01917 = 0.02520 -0.01051 -0.00430 0.00081 O1A 4 0.235032 0.148233 0.212939 11.00000 0.01797 0.02731 = 0.03194 -0.00823 -0.00835 -0.00364 O1B 4 0.429361 0.218346 -0.031264 11.00000 0.02804 0.03211 = 0.02330 -0.00778 -0.00890 -0.00794 O2 4 0.505223 0.142082 0.328167 11.00000 0.02387 0.03472 = 0.02528 -0.01630 -0.00682 -0.00240 AFIX 147 H2OA 2 0.399710 0.104766 0.372150 10.50000 -1.50000 H2OB 2 0.482092 0.067758 0.418911 10.50000 -1.50000 AFIX 0 O3 4 0.642568 -0.109599 0.209403 11.00000 0.02628 0.01749 = 0.02927 -0.00680 -0.01063 -0.00456 AFIX 147 H3O 2 0.629060 -0.136295 0.144029 11.00000 -1.50000 AFIX 0 O4A 4 0.965946 0.153357 0.119834 11.00000 0.02243 0.02383 = 0.03050 -0.00363 -0.01167 -0.00720 AFIX 147 H4 2 1.060160 0.139880 0.151830 11.00000 -1.50000 AFIX 0 O4B 4 0.940753 -0.098846 0.284675 11.00000 0.03243 0.02262 = 0.04507 -0.00232 -0.02333 -0.00520 MOLE 2 C22 1 0.165755 -0.493741 0.624819 11.00000 0.02945 0.02121 = 0.02497 -0.00246 -0.00543 -0.00361 C24 1 0.297591 -0.545423 0.410625 11.00000 0.03638 0.02899 = 0.03366 -0.01501 -0.00712 0.00316 AFIX 43 H24 2 0.343801 -0.601806 0.342467 11.00000 -1.20000 AFIX 0 C25 1 0.304291 -0.389988 0.370662 11.00000 0.02726 0.03149 = 0.02622 -0.00940 -0.00559 -0.00462 AFIX 43 H25 2 0.356686 -0.316117 0.269531 11.00000 -1.20000 AFIX 0 C26 1 0.198558 -0.204825 0.517433 11.00000 0.04053 0.02593 = 0.03004 -0.00861 -0.01379 -0.00733 AFIX 137 H26A 2 0.065194 -0.178463 0.575265 11.00000 -1.50000 H26B 2 0.229654 -0.122305 0.412956 11.00000 -1.50000 H26C 2 0.286535 -0.210586 0.571897 11.00000 -1.50000 AFIX 0 C27 1 0.077665 -0.513248 0.789000 11.00000 0.04697 0.02985 = 0.02501 -0.00173 -0.00803 -0.00317 AFIX 137 H27A 2 0.030290 -0.616974 0.848614 11.00000 -1.50000 H27B 2 -0.030336 -0.428341 0.798019 11.00000 -1.50000 H27C 2 0.174302 -0.507436 0.829839 11.00000 -1.50000 AFIX 0 N21 3 0.219955 -0.359200 0.505727 11.00000 0.02480 0.02138 = 0.02238 -0.00485 -0.00624 -0.00415 N23 3 0.211853 -0.607037 0.567644 11.00000 0.03522 0.02108 = 0.03720 -0.00536 -0.00786 -0.00103 AFIX 43 H23 2 0.190547 -0.706685 0.622359 11.00000 -1.20000 HKLF 4 REM 06skc0027p-1 in P-1 REM R1 = 0.0963 for 1921 Fo > 4sig(Fo) and 0.1240 for all 2677 data REM 159 parameters refined using 0 restraints END WGHT 0.1167 1.9879 REM Highest difference peak 0.806, deepest hole -0.400, 1-sigma level 0.118 Q1 1 0.8844 0.1656 0.2050 11.00000 0.05 0.81 Q2 1 0.3121 -0.1045 0.2476 11.00000 0.05 0.64 Q3 1 0.6412 0.1356 0.1314 11.00000 0.05 0.60 Q4 1 0.7150 0.1576 0.1160 11.00000 0.05 0.59 Q5 1 0.3845 -0.4585 0.5981 11.00000 0.05 0.56 Q6 1 0.7483 0.2209 -0.0397 11.00000 0.05 0.54 Q7 1 0.2761 0.1667 0.1212 11.00000 0.05 0.54 Q8 1 0.1447 -0.1401 0.6783 11.00000 0.05 0.51 Q9 1 -0.0106 -0.4681 0.5903 11.00000 0.05 0.51 Q10 1 0.2006 0.1493 0.3441 11.00000 0.05 0.50