TITL 07skc0021p-1 in P-1 CELL 0.71073 7.2807 7.9336 9.4910 67.216 76.457 67.849 ZERR 2.00 0.0004 0.0005 0.0006 0.002 0.003 0.004 LATT 1 SFAC C H N O UNIT 14 30 2 8 MERG 2 OMIT -3.00 55.00 OMIT 0 1 2 OMIT 1 0 0 SHEL 7 0.77 HTAB N21 O1B EQIV_$1 -x+1, -y, -z+2 HTAB O1B O1B_$1 EQIV_$2 -x+2, -y+1, -z+1 HTAB O6B O6B_$2 EQIV_$3 x-1, y, z HTAB N21 O1A_$3 EQIV_$4 -x+1, -y+1, -z+1 HTAB N21 O6A_$4 FMAP 2 PLAN 10 SIZE 0.04 0.09 0.17 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.017700 0.378000 FVAR 1.39834 MOLE 1 C1 1 0.653265 0.145942 0.800801 11.00000 0.01799 0.01211 = 0.01634 -0.00394 -0.00201 -0.00312 C2 1 0.656414 0.249497 0.629430 11.00000 0.01824 0.01850 = 0.01412 -0.00264 -0.00026 -0.00551 AFIX 23 H2A 2 0.634610 0.169796 0.580376 11.00000 -1.20000 H2B 2 0.789649 0.264198 0.588112 11.00000 -1.20000 AFIX 0 C3 1 0.497715 0.448920 0.586986 11.00000 0.01869 0.01849 = 0.01431 -0.00367 -0.00080 -0.00556 AFIX 23 H3A 2 0.364334 0.434680 0.628497 11.00000 -1.20000 H3B 2 0.519918 0.529332 0.635134 11.00000 -1.20000 AFIX 0 C4 1 1.010465 0.486679 0.922746 11.00000 0.02134 0.02080 = 0.01416 -0.00714 -0.00161 -0.00357 AFIX 23 H4A 2 1.135863 0.506900 0.862685 11.00000 -1.20000 H4B 2 1.018361 0.352839 0.940271 11.00000 -1.20000 AFIX 0 C5 1 0.835734 0.626845 0.831227 11.00000 0.02598 0.02894 = 0.01689 -0.00983 -0.00541 0.00236 AFIX 23 H5A 2 0.715007 0.590420 0.883961 11.00000 -1.20000 H5B 2 0.812713 0.757461 0.832537 11.00000 -1.20000 AFIX 0 C6 1 0.859700 0.636683 0.665813 11.00000 0.01754 0.02172 = 0.01491 -0.00518 -0.00203 -0.00709 O1A 4 0.794912 0.101286 0.872706 11.00000 0.01732 0.03137 = 0.01987 -0.00236 -0.00538 -0.00845 O1B 4 0.489270 0.107730 0.866245 11.00000 0.01868 0.02540 = 0.01430 0.00237 -0.00333 -0.01009 AFIX 147 H1 2 0.503755 0.036234 0.957925 10.50000 -1.50000 AFIX 0 O6A 4 0.761563 0.782227 0.571280 11.00000 0.03395 0.02489 = 0.01616 -0.00356 -0.00660 0.00112 O6B 4 0.984065 0.487179 0.634967 11.00000 0.02844 0.02079 = 0.01540 -0.00766 -0.00522 -0.00144 AFIX 147 H6 2 0.993582 0.507286 0.540306 10.50000 -1.50000 AFIX 0 MOLE 2 C22 1 0.269658 -0.132117 0.765968 11.00000 0.03142 0.02213 = 0.02862 -0.00829 -0.00243 -0.00691 AFIX 137 H22A 2 0.406610 -0.162194 0.716386 11.00000 -1.50000 H22B 2 0.187258 -0.165326 0.719234 11.00000 -1.50000 H22C 2 0.269124 -0.206880 0.875863 11.00000 -1.50000 AFIX 0 N21 3 0.188299 0.075806 0.745514 11.00000 0.01813 0.01924 = 0.01600 -0.00325 -0.00410 -0.00500 AFIX 137 H21A 2 0.059854 0.104414 0.788996 11.00000 -1.50000 H21B 2 0.192338 0.145267 0.643467 11.00000 -1.50000 H21C 2 0.262545 0.105925 0.791470 11.00000 -1.50000 HKLF 4 REM 07skc0021p-1 in P-1 REM R1 = 0.0546 for 1695 Fo > 4sig(Fo) and 0.0746 for all 2121 data REM 113 parameters refined using 0 restraints END WGHT 0.0177 0.3777 REM Highest difference peak 0.362, deepest hole -0.258, 1-sigma level 0.066 Q1 1 0.6443 0.2166 0.7162 11.00000 0.05 0.36 Q2 1 1.0000 0.5000 1.0000 10.50000 0.05 0.31 Q3 1 0.8360 0.6122 0.7559 11.00000 0.05 0.28 Q4 1 0.3526 0.0167 0.9753 11.00000 0.05 0.26 Q5 1 0.9029 0.1585 0.8010 11.00000 0.05 0.26 Q6 1 0.8966 0.5441 0.8856 11.00000 0.05 0.26 Q7 1 0.7791 0.0267 0.9782 11.00000 0.05 0.25 Q8 1 0.1165 0.0548 0.9359 11.00000 0.05 0.24 Q9 1 0.1159 0.1396 0.8383 11.00000 0.05 0.24 Q10 1 0.3572 0.0918 0.8771 11.00000 0.05 0.23