TITL 07skc0004p21c in P2(1)/c CELL 0.71073 5.7683 13.7020 14.4419 90.000 97.458 90.000 ZERR 4.00 0.0009 0.0027 0.0026 0.000 0.011 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O UNIT 40 68 4 20 MERG 2 OMIT -3.00 55.00 OMIT -3 0 4 OMIT -3 1 4 SHEL 7 0.77 FMAP 2 PLAN 10 SIZE 0.01 0.02 0.18 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.042500 9.225500 FVAR 0.54050 MOLE 1 C1 1 -0.248538 1.064981 0.098843 11.00000 0.01920 0.04111 = 0.02487 -0.00052 -0.00293 0.00496 C2 1 -0.217746 0.955118 0.098719 11.00000 0.03386 0.02238 = 0.02872 0.00227 -0.00563 0.00388 AFIX 23 H2A 2 -0.339630 0.924235 0.131266 11.00000 -1.20000 H2B 2 -0.237025 0.931040 0.033540 11.00000 -1.20000 AFIX 0 C3 1 0.019650 0.926832 0.146420 11.00000 0.02421 0.02111 = 0.02939 -0.00226 0.00618 0.00147 AFIX 13 H3 2 0.139272 0.967137 0.119637 11.00000 -1.20000 AFIX 0 C4 1 0.067223 0.819624 0.127623 11.00000 0.02490 0.03006 = 0.02774 0.00166 0.00364 -0.00138 C5 1 -0.523249 1.190530 0.104713 11.00000 0.02709 0.03506 = 0.04235 0.00445 0.00397 -0.00253 AFIX 137 H5A 2 -0.408579 1.227564 0.146821 11.00000 -1.50000 H5B 2 -0.679701 1.200801 0.122499 11.00000 -1.50000 H5C 2 -0.520324 1.212837 0.040402 11.00000 -1.50000 AFIX 0 C6 1 0.359140 0.699194 0.136904 11.00000 0.03874 0.02239 = 0.04218 -0.00723 -0.00238 0.00928 AFIX 137 H6A 2 0.290898 0.660043 0.183311 11.00000 -1.50000 H6B 2 0.529573 0.691862 0.146358 11.00000 -1.50000 H6C 2 0.297587 0.676863 0.074034 11.00000 -1.50000 AFIX 0 C22 1 0.270562 0.975264 0.290176 11.00000 0.02590 0.03069 = 0.02966 0.00662 -0.00525 -0.00370 AFIX 23 H22A 2 0.330318 1.030266 0.255645 11.00000 -1.20000 H22B 2 0.377037 0.918965 0.287452 11.00000 -1.20000 AFIX 0 C23 1 0.261439 1.004354 0.391159 11.00000 0.03667 0.02646 = 0.02630 0.00250 -0.00117 0.00301 AFIX 23 H23A 2 0.420600 1.021879 0.420612 11.00000 -1.20000 H23B 2 0.160643 1.062624 0.392952 11.00000 -1.20000 AFIX 0 C25 1 -0.057916 0.903608 0.402140 11.00000 0.03026 0.03846 = 0.02990 0.00524 0.00761 -0.00559 AFIX 23 H25A 2 -0.161683 0.960848 0.404577 11.00000 -1.20000 H25B 2 -0.117550 0.850435 0.439001 11.00000 -1.20000 AFIX 0 C26 1 -0.062180 0.870953 0.301843 11.00000 0.02148 0.03896 = 0.03517 -0.00612 0.00533 -0.00094 AFIX 23 H26A 2 0.032129 0.810856 0.299440 11.00000 -1.20000 H26B 2 -0.224783 0.856243 0.274506 11.00000 -1.20000 AFIX 0 N21 3 0.034106 0.949121 0.247748 11.00000 0.02254 0.02570 = 0.02900 0.00044 0.00474 -0.00266 O1A 4 -0.102873 1.123568 0.085745 11.00000 0.02754 0.03512 = 0.06171 0.00336 0.00759 -0.00467 O1B 4 -0.466870 1.089527 0.111123 11.00000 0.02575 0.02972 = 0.03756 -0.00074 0.00772 0.00594 O4A 4 0.299205 0.800681 0.147240 11.00000 0.02658 0.02864 = 0.04300 -0.00820 0.00320 0.00674 O4B 4 -0.076443 0.759823 0.101972 11.00000 0.02615 0.03590 = 0.04138 -0.00241 0.00369 -0.00195 O24 4 0.174189 0.928781 0.442030 11.00000 0.04088 0.03799 = 0.02554 0.00276 -0.00184 -0.00812 HKLF 4 REM 07skc0004p21c in P2(1)/c REM R1 = 0.1456 for 1150 Fo > 4sig(Fo) and 0.2800 for all 2590 data REM 147 parameters refined using 0 restraints END WGHT 0.0425 9.2691 REM Highest difference peak 0.477, deepest hole -0.430, 1-sigma level 0.110 Q1 1 -0.7643 1.0887 0.1139 11.00000 0.05 0.48 Q2 1 0.4175 0.9456 0.2486 11.00000 0.05 0.48 Q3 1 -0.3332 0.8575 0.1204 11.00000 0.05 0.44 Q4 1 0.6067 0.7800 0.1138 11.00000 0.05 0.43 Q5 1 -0.4131 0.9024 0.3876 11.00000 0.05 0.35 Q6 1 0.5810 0.9735 0.2983 11.00000 0.05 0.35 Q7 1 -0.3854 0.9558 0.2296 11.00000 0.05 0.35 Q8 1 0.3328 0.9574 0.0878 11.00000 0.05 0.34 Q9 1 0.3015 0.8885 0.2927 11.00000 0.05 0.34 Q10 1 0.3605 0.8440 0.4324 11.00000 0.05 0.32