TITL 94SRC207 P21/c CELL 0.71069 8.4576 13.4941 22.0271 90.000 99.479 90.000 ZERR 4.00 0.0019 0.0121 0.0245 0.000 0.075 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H O S W I UNIT 84 96 4 12 4 8 MERG 2 OMIT 1 4 8 OMIT -3 0 10 BIND C20 S3 EADP C8 C9 EADP C3 C4 FMAP 2 PLAN 25 SIZE 0.10 0.10 0.20 ACTA BOND $H L.S. 15 DAMP 500.00 15.00 TEMP -153.00 WGHT 0.010900 FVAR 0.38475 I1 6 -0.006044 -0.004377 0.256191 11.00000 0.02216 0.02277 = 0.02193 0.00648 0.00285 -0.00033 I2 6 0.238848 -0.004101 0.118779 11.00000 0.02729 0.02530 = 0.02705 -0.00268 0.00845 0.00104 W1 5 0.053153 0.137113 0.166628 11.00000 0.01630 0.01706 = 0.01728 0.00152 0.00109 -0.00154 S1 4 -0.166711 0.233194 0.199372 11.00000 0.01994 0.02279 = 0.02416 0.00042 0.00252 0.00448 S2 4 -0.179454 0.063630 0.089726 11.00000 0.02092 0.02239 = 0.02320 -0.00056 0.00178 -0.00504 S3 4 -0.588342 0.230274 -0.069869 11.00000 0.04152 0.04099 = 0.04420 -0.00478 0.00686 -0.01618 O1 3 0.338283 0.178779 0.271886 11.00000 0.02600 0.03303 = 0.03635 0.00175 0.00443 -0.00696 C1 1 0.229861 0.164245 0.232134 11.00000 0.00704 0.02833 = 0.03226 0.01969 0.01133 0.00542 C2 1 0.369294 0.372123 0.198323 11.00000 0.01974 0.03051 = 0.02475 0.00902 0.01217 0.01080 AFIX 43 H2 2 0.324866 0.362473 0.234782 11.00000 -1.20000 AFIX 0 C3 1 0.507426 0.433399 0.200673 11.00000 0.00931 0.02284 = 0.05839 0.00881 -0.00651 -0.00595 AFIX 43 H3 2 0.555693 0.464043 0.237981 11.00000 -1.20000 AFIX 0 C4 1 0.567515 0.446458 0.147967 11.00000 0.00931 0.02284 = 0.05839 0.00881 -0.00651 -0.00595 AFIX 43 H4 2 0.657156 0.488995 0.148298 11.00000 -1.20000 AFIX 0 C5 1 0.503429 0.400460 0.094345 11.00000 0.01103 0.03200 = 0.04410 0.01531 0.00401 0.00183 AFIX 43 H5 2 0.552138 0.407585 0.058686 11.00000 -1.20000 AFIX 0 C6 1 0.366881 0.343380 0.092444 11.00000 0.02429 0.01330 = 0.04261 0.00374 0.00625 0.00950 AFIX 43 H6 2 0.318451 0.314878 0.054470 11.00000 -1.20000 AFIX 0 C7 1 0.298645 0.326719 0.145092 11.00000 0.01819 0.00663 = 0.03815 0.00129 0.00129 0.00513 C8 1 0.165473 0.259065 0.140408 11.00000 0.02959 0.01004 = 0.01892 -0.00629 -0.00041 0.00523 C9 1 0.040782 0.237544 0.097887 11.00000 0.02959 0.01004 = 0.01892 -0.00629 -0.00041 0.00523 C10 1 -0.050386 0.284293 0.042772 11.00000 0.01318 0.02318 = 0.01469 -0.00173 0.00615 -0.00892 C11 1 -0.083370 0.386306 0.043966 11.00000 0.02825 0.02022 = 0.01739 0.00012 0.00767 -0.00109 AFIX 43 H11 2 -0.046517 0.424142 0.079883 11.00000 -1.20000 AFIX 0 C12 1 -0.167286 0.429962 -0.005966 11.00000 0.02252 0.04377 = 0.03034 -0.00452 0.00590 0.00279 AFIX 43 H12 2 -0.186839 0.499185 -0.004579 11.00000 -1.20000 AFIX 0 C13 1 -0.224294 0.380896 -0.057248 11.00000 0.02897 0.02155 = 0.02780 0.01388 -0.00134 0.00803 AFIX 43 H13 2 -0.290226 0.413763 -0.090247 11.00000 -1.20000 AFIX 0 C14 1 -0.186802 0.280934 -0.062343 11.00000 0.03308 0.04169 = 0.02794 0.00775 -0.00247 -0.02411 AFIX 43 H14 2 -0.216175 0.246620 -0.100178 11.00000 -1.20000 AFIX 0 C15 1 -0.105818 0.232941 -0.010984 11.00000 0.04162 0.00845 = 0.01015 0.00364 0.00412 0.00107 AFIX 43 H15 2 -0.087897 0.163562 -0.012600 11.00000 -1.20000 AFIX 0 C16 1 -0.183841 0.237690 0.280061 11.00000 0.02763 0.04223 = 0.01738 -0.00728 0.00699 0.00293 AFIX 137 H16A 2 -0.096865 0.278231 0.302223 11.00000 -1.50000 H16B 2 -0.176668 0.170384 0.297004 11.00000 -1.50000 H16C 2 -0.287274 0.266894 0.284695 11.00000 -1.50000 AFIX 0 C17 1 -0.347122 0.162779 0.171171 11.00000 0.01146 0.01603 = 0.03948 -0.00187 0.01424 -0.00387 AFIX 23 H17A 2 -0.347589 0.100372 0.194771 11.00000 -1.20000 H17B 2 -0.443123 0.201683 0.176510 11.00000 -1.20000 AFIX 0 C18 1 -0.350731 0.139435 0.102360 11.00000 0.01500 0.04181 = 0.01395 0.00247 -0.00348 -0.01222 AFIX 23 H18A 2 -0.350059 0.202323 0.079258 11.00000 -1.20000 H18B 2 -0.451286 0.103915 0.086191 11.00000 -1.20000 AFIX 0 C19 1 -0.239879 -0.061072 0.109456 11.00000 0.02306 0.03427 = 0.01790 0.00242 -0.00037 -0.00501 AFIX 23 H19A 2 -0.143394 -0.101208 0.124514 11.00000 -1.20000 H19B 2 -0.305025 -0.056922 0.142818 11.00000 -1.20000 AFIX 0 C20 1 -0.336040 -0.110358 0.053941 11.00000 0.03373 0.02352 = 0.03697 0.01310 -0.01266 -0.01517 AFIX 23 H20A 2 -0.267784 -0.117329 0.021739 11.00000 -1.20000 H20B 2 -0.427447 -0.067015 0.037363 11.00000 -1.20000 AFIX 0 C21 1 -0.764487 0.301903 -0.089939 11.00000 0.05549 0.04081 = 0.05278 -0.00016 0.00476 -0.00882 AFIX 137 H21A 2 -0.735272 0.370704 -0.097065 11.00000 -1.50000 H21B 2 -0.827371 0.299605 -0.056362 11.00000 -1.50000 H21C 2 -0.828356 0.275063 -0.127504 11.00000 -1.50000 HKLF 3 REM 94SRC207 P21/c REM R1 = 0.0347 for 1946 Fo > 4sig(Fo) and 0.0599 for all 2828 data REM 243 parameters refined using 0 restraints END WGHT 0.0001 0.0000 REM Highest difference peak 1.201, deepest hole -0.760, 1-sigma level 0.192 Q1 1 -0.0528 0.3647 0.3351 11.00000 0.05 1.20 Q2 1 0.2546 -0.0162 0.1323 11.00000 0.05 0.84 Q3 1 -0.6771 0.4811 -0.0529 11.00000 0.05 0.81 Q4 1 0.1583 0.0131 0.0890 11.00000 0.05 0.79 Q5 1 0.3970 0.1762 0.2734 11.00000 0.05 0.75 Q6 1 -0.0117 0.2556 0.2524 11.00000 0.05 0.73 Q7 1 -0.4295 0.2064 0.0701 11.00000 0.05 0.72 Q8 1 0.1666 0.0459 0.1515 11.00000 0.05 0.71 Q9 1 -0.5085 0.3440 -0.0910 11.00000 0.05 0.68 Q10 1 0.1499 0.1891 0.2235 11.00000 0.05 0.67 Q11 1 -0.0471 0.1415 0.3311 11.00000 0.05 0.66 Q12 1 0.0349 0.0212 -0.0297 11.00000 0.05 0.65 Q13 1 0.2317 0.3756 0.1968 11.00000 0.05 0.65 Q14 1 -0.1531 0.3562 0.0026 11.00000 0.05 0.65 Q15 1 -0.2445 0.0816 0.0321 11.00000 0.05 0.63 Q16 1 0.2702 0.2159 0.3230 11.00000 0.05 0.62 Q17 1 -0.0344 -0.0030 0.2703 11.00000 0.05 0.61 Q18 1 0.4254 0.2797 0.1975 11.00000 0.05 0.61 Q19 1 0.0967 0.4929 0.0908 11.00000 0.05 0.60 Q20 1 -0.2476 0.4960 -0.1298 11.00000 0.05 0.58 Q21 1 -0.4638 0.2021 0.2064 11.00000 0.05 0.57 Q22 1 -0.1237 -0.0204 0.2069 11.00000 0.05 0.57 Q23 1 -0.1611 0.4942 0.0611 11.00000 0.05 0.57 Q24 1 0.2479 0.3672 0.0576 11.00000 0.05 0.56 Q25 1 0.2434 -0.0973 0.0821 11.00000 0.05 0.55