TITL 2008skc0001 in P-1 CELL 0.71073 6.9980 8.3790 9.2500 116.302 101.825 91.149 ZERR 1.00 0.0003 0.0003 0.0003 0.002 0.002 0.002 LATT 1 SFAC C H N O UNIT 16 20 5 8 MERG 2 OMIT -3.00 55.00 OMIT 0 1 1 OMIT -2 -1 1 SHEL 7 0.77 EQIV_$1 x+1, y, z HTAB N32 O1A_$1 HTAB N32 O1B_$1 HTAB N42 O1A_$1 HTAB N42 O1B_$1 EQIV_$2 -x+2, -y+1, -z+2 HTAB N21 O1B_$2 EQIV_$3 -x+2, -y+2, -z+3 HTAB N23 O1A_$3 EQIV_$4 -x+1, -y+1, -z+3 HTAB O3B O3B_$4 HTAB O3B O3A_$4 SIMU FMAP 2 PLAN 5 SIZE 0.07 0.09 0.19 ACTA BOND $H L.S. 8 TEMP -153.00 WGHT 0.043000 0.256700 FVAR 1.68541 MOLE 1 PART -1 C33 1 1.550113 0.865567 0.969411 10.25000 0.02950 AFIX 43 H33 2 1.603220 0.754889 0.938741 10.25000 -1.20000 AFIX 0 C35 1 1.450936 1.094316 0.949376 10.25000 0.00787 AFIX 43 H35 2 1.428621 1.186465 0.916852 10.25000 -1.20000 AFIX 0 C31 1 1.483897 1.116589 1.107459 10.25000 0.01149 AFIX 43 H31 2 1.462075 1.219169 1.200091 10.25000 -1.20000 AFIX 0 N32 3 1.550222 0.974325 1.110971 10.25000 0.00636 AFIX 43 H32 2 1.588654 0.959054 1.200230 10.25000 -1.20000 AFIX 0 N34 1 1.454708 0.932738 0.853426 10.25000 0.02361 AFIX 43 H34 2 1.408095 0.869740 0.736146 10.25000 -1.20000 AFIX 0 PART -2 C43 1 1.534501 0.836861 0.939524 10.25000 0.00669 AFIX 43 H43 2 1.554930 0.714661 0.903253 10.25000 -1.20000 AFIX 0 C44 1 1.455668 0.911056 0.844949 10.25000 0.01485 AFIX 43 H44 2 1.430596 0.856134 0.727239 10.25000 -1.20000 AFIX 0 C41 1 1.505508 1.130473 1.105706 10.25000 0.02053 AFIX 43 H41 2 1.519465 1.242206 1.202167 10.25000 -1.20000 AFIX 0 N42 3 1.580227 0.968939 1.097742 10.25000 0.01416 AFIX 43 H42 2 1.646430 0.957623 1.183771 10.25000 -1.20000 AFIX 0 N45 1 1.412804 1.092584 0.951099 10.25000 0.00561 AFIX 43 H45 2 1.335347 1.166784 0.916391 10.25000 -1.20000 AFIX 0 MOLE 2 PART 0 C1 1 0.767437 0.766770 1.317303 11.00000 0.01728 0.01640 = 0.01602 0.00805 0.00452 0.00154 C2 1 0.888102 0.693343 1.424927 11.00000 0.01900 0.02205 = 0.01860 0.01071 0.00184 0.00431 AFIX 23 H2A 2 0.994602 0.787642 1.509249 11.00000 -1.20000 H2B 2 0.950059 0.591099 1.354844 11.00000 -1.20000 AFIX 0 C3 1 0.763538 0.630963 1.512571 11.00000 0.02487 0.01536 = 0.01600 0.00800 0.00193 0.00472 C22 1 1.268516 0.712084 1.212168 11.00000 0.01868 0.01944 = 0.01817 0.00865 0.00406 0.00230 AFIX 43 H22 2 1.346245 0.656128 1.268911 11.00000 -1.20000 AFIX 0 C24 1 1.099514 0.907020 1.160149 11.00000 0.02339 0.02058 = 0.01944 0.00973 0.00307 0.00543 AFIX 43 H24 2 1.039253 1.012235 1.175914 11.00000 -1.20000 AFIX 0 C25 1 1.093786 0.763133 1.013326 11.00000 0.02228 0.02173 = 0.01766 0.01044 0.00147 0.00349 AFIX 43 H25 2 1.028679 0.747600 0.906343 11.00000 -1.20000 AFIX 0 N21 3 1.200809 0.643135 1.048869 11.00000 0.02214 0.01640 = 0.01430 0.00429 0.00350 0.00340 AFIX 43 H21 2 1.220963 0.537838 0.975175 11.00000 -1.20000 AFIX 0 N23 3 1.209028 0.872749 1.282762 11.00000 0.02249 0.01791 = 0.01307 0.00466 0.00302 0.00272 AFIX 43 H23 2 1.235267 0.945225 1.390070 11.00000 -1.20000 AFIX 0 O1A 4 0.722059 0.923819 1.388254 11.00000 0.02998 0.01718 = 0.01631 0.00567 0.00434 0.00620 O1B 4 0.715585 0.671476 1.162634 11.00000 0.03153 0.02024 = 0.01384 0.00610 0.00319 0.00660 O3A 4 0.834450 0.647370 1.651879 11.00000 0.03206 0.03199 = 0.01581 0.01249 -0.00148 0.00074 O3B 4 0.586861 0.558724 1.427374 11.00000 0.02641 0.03981 = 0.02392 0.02187 -0.00442 -0.00972 H3B 2 0.500000 0.500000 1.500000 10.50000 0.09921 HKLF 4 REM 2008skc0001 in P-1 REM R1 = 0.0447 for 1691 Fo > 4sig(Fo) and 0.0628 for all 2155 data REM 150 parameters refined using 91 restraints END WGHT 0.0429 0.2557 REM Highest difference peak 0.269, deepest hole -0.263, 1-sigma level 0.056 Q1 1 0.8104 0.7264 1.3714 11.00000 0.05 0.27 Q2 1 0.8264 0.6816 1.4751 11.00000 0.05 0.21 Q3 1 1.2704 0.6641 1.3801 11.00000 0.05 0.18 Q4 1 0.5501 0.5990 1.0873 11.00000 0.05 0.18 Q5 1 0.7332 0.7001 1.1003 11.00000 0.05 0.17