TITL 07skc0019p21c in P2(1)/c CELL 0.71073 11.8885 6.2179 21.9459 90.000 104.852 90.000 ZERR 4.00 0.0005 0.0003 0.0009 0.000 0.002 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O UNIT 56 116 4 16 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 HTAB O1A O31A HTAB N25 O31B EQIV_$1 -x+1, y+1/2, -z+1/2 HTAB N25 O31A_$1 HTAB N25 O31B_$1 EQIV_$2 x, y+1, z HTAB N25 O31A_$2 FMAP 2 PLAN 10 EQIV_$3 -x+1, -y+2, -z MPLA C31 O31A O31B MPLA C31_$3 O31A_$3 O31B_$3 SIZE 0.02 0.10 0.12 ACTA CONF BOND $H L.S. 4 TEMP -153.00 WGHT 0.000000 3.116100 FVAR 0.54804 MOLE 1 C1 1 0.203149 0.316590 0.071255 11.00000 0.02199 0.02694 = 0.01525 0.00365 0.00499 -0.00076 C2 1 0.154702 0.111461 0.037535 11.00000 0.02479 0.02363 = 0.02449 -0.00145 0.00652 -0.00057 AFIX 23 H2A 2 0.183884 -0.012163 0.065559 11.00000 -1.20000 H2B 2 0.184337 0.095820 -0.000475 11.00000 -1.20000 AFIX 0 C3 1 0.022228 0.102965 0.017778 11.00000 0.02313 0.02435 = 0.02758 -0.00354 0.00827 -0.00179 AFIX 23 H3A 2 -0.007941 0.112612 0.055754 11.00000 -1.20000 H3B 2 -0.007667 0.228263 -0.009388 11.00000 -1.20000 AFIX 0 O1A 4 0.319297 0.318277 0.086026 11.00000 0.02139 0.02934 = 0.03318 -0.00511 0.00495 -0.00262 AFIX 147 H1 2 0.343866 0.432322 0.105421 11.00000 0.05491 AFIX 0 O1B 4 0.145626 0.461625 0.083390 11.00000 0.02576 0.03196 = 0.03334 -0.01107 0.00703 -0.00063 MOLE 2 C21 1 0.939339 1.371344 0.175866 11.00000 0.02031 0.02906 = 0.02803 0.00192 0.00587 0.00110 AFIX 137 H21A 2 0.927582 1.215422 0.172096 11.00000 -1.50000 H21B 2 0.961470 1.411647 0.220525 11.00000 -1.50000 H21C 2 1.001293 1.413324 0.156180 11.00000 -1.50000 AFIX 0 C22 1 0.826877 1.485848 0.142898 11.00000 0.01903 0.01923 = 0.01708 -0.00155 0.00544 -0.00129 C23 1 0.718282 1.401788 0.162556 11.00000 0.01632 0.02140 = 0.01432 -0.00245 0.00253 -0.00005 AFIX 23 H23A 2 0.652260 1.493712 0.140679 11.00000 -1.20000 H23B 2 0.702123 1.256118 0.144188 11.00000 -1.20000 AFIX 0 C24 1 0.711662 1.384484 0.231797 11.00000 0.01798 0.01929 = 0.01701 0.00078 0.00397 -0.00283 C26 1 0.843498 1.729749 0.152602 11.00000 0.02810 0.02447 = 0.02914 0.00121 0.00953 -0.00213 AFIX 137 H26A 2 0.867879 1.761521 0.197821 11.00000 -1.50000 H26B 2 0.769914 1.803381 0.133764 11.00000 -1.50000 H26C 2 0.903297 1.779845 0.132406 11.00000 -1.50000 AFIX 0 C27 1 0.802276 1.441264 0.071833 11.00000 0.02552 0.03591 = 0.02074 -0.00138 0.00894 -0.00374 AFIX 137 H27A 2 0.868387 1.490109 0.056432 11.00000 -1.50000 H27B 2 0.731925 1.518684 0.049577 11.00000 -1.50000 H27C 2 0.790827 1.286562 0.064164 11.00000 -1.50000 AFIX 0 C28 1 0.730057 1.593702 0.269157 11.00000 0.02958 0.02133 = 0.01858 -0.00220 0.00652 -0.00250 AFIX 137 H28A 2 0.684386 1.708494 0.243726 11.00000 -1.50000 H28B 2 0.812745 1.632160 0.279783 11.00000 -1.50000 H28C 2 0.704874 1.575049 0.307995 11.00000 -1.50000 AFIX 0 C29 1 0.785119 1.204640 0.268770 11.00000 0.02998 0.02502 = 0.02252 0.00669 0.00825 0.00321 AFIX 137 H29A 2 0.764204 1.183604 0.308745 11.00000 -1.50000 H29B 2 0.867654 1.242921 0.277274 11.00000 -1.50000 H29C 2 0.770881 1.071390 0.244140 11.00000 -1.50000 AFIX 0 N25 3 0.585621 1.321093 0.225490 11.00000 0.02303 0.01990 = 0.01813 -0.00159 0.00840 -0.00161 AFIX 137 H25A 2 0.574653 1.296333 0.264430 11.00000 0.03141 H25B 2 0.568869 1.199574 0.201785 11.00000 0.03353 H25C 2 0.537933 1.429446 0.206482 11.00000 0.02672 AFIX 0 MOLE 3 C31 1 0.478512 0.796095 0.131438 11.00000 0.01888 0.02040 = 0.01947 0.00254 0.00645 0.00568 C32 1 0.456201 0.809183 0.060054 11.00000 0.02319 0.02409 = 0.01503 0.00020 0.00399 -0.00132 AFIX 23 H32A 2 0.481677 0.672482 0.044699 11.00000 -1.20000 H32B 2 0.371304 0.822395 0.041567 11.00000 -1.20000 AFIX 0 C33 1 0.516433 0.993661 0.035834 11.00000 0.02435 0.02240 = 0.01800 0.00092 0.00469 0.00065 AFIX 23 H33A 2 0.601745 0.975326 0.051216 11.00000 -1.20000 H33B 2 0.495332 1.130615 0.053085 11.00000 -1.20000 AFIX 0 O31A 4 0.431503 0.639294 0.153435 11.00000 0.02199 0.03223 = 0.01803 0.00393 0.00599 -0.00380 O31B 4 0.539684 0.932329 0.165815 11.00000 0.03916 0.02201 = 0.01927 -0.00286 0.00255 -0.00209 HKLF 4 REM 07skc0019p21c in P2(1)/c REM R1 = 0.0791 for 2499 Fo > 4sig(Fo) and 0.1189 for all 3562 data REM 183 parameters refined using 0 restraints END WGHT 0.0000 3.1162 REM Highest difference peak 0.304, deepest hole -0.290, 1-sigma level 0.067 Q1 1 0.7885 1.4310 0.1573 11.00000 0.05 0.30 Q2 1 0.7578 1.3164 0.2492 11.00000 0.05 0.30 Q3 1 0.5148 0.6379 0.1970 11.00000 0.05 0.27 Q4 1 0.6400 1.4173 0.1243 11.00000 0.05 0.26 Q5 1 0.5957 1.6141 0.3380 11.00000 0.05 0.25 Q6 1 0.9048 1.6774 0.2928 11.00000 0.05 0.24 Q7 1 0.6020 0.8437 -0.0008 11.00000 0.05 0.24 Q8 1 0.0966 0.0918 0.0396 11.00000 0.05 0.23 Q9 1 0.8431 1.3394 0.3246 11.00000 0.05 0.23 Q10 1 0.7213 1.4065 0.2016 11.00000 0.05 0.22