TITL AN8809r in P2(1)2(1)2(1) CELL 0.71073 7.2921 8.0475 26.3777 90.000 90.000 90.000 ZERR 4.00 0.0015 0.0016 0.0053 0.000 0.000 0.000 LATT -1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM 1/2 + X, 1/2 - Y, - Z SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H O UNIT 72 96 8 MERG 4 FMAP 2 PLAN 25 SIZE 0.28 0.48 0.50 ACTA 55.00 BOND $H L.S. 10 TEMP 0.00 WGHT 0.200000 FVAR 0.30265 C1 1 0.382090 0.011883 0.861712 11.00000 0.05036 0.04979 = 0.05060 -0.00909 -0.00096 -0.00993 AFIX 13 H1 2 0.271512 0.056209 0.845496 11.00000 -1.20000 AFIX 0 C2 1 0.381466 0.245508 0.926300 11.00000 0.06690 0.04373 = 0.06221 -0.00349 0.00248 -0.00245 AFIX 23 H2A 2 0.458746 0.329383 0.941827 11.00000 -1.20000 H2B 2 0.277698 0.301785 0.910985 11.00000 -1.20000 AFIX 0 C3 1 0.491442 0.156718 0.884357 11.00000 0.04634 0.04489 = 0.04907 -0.00313 -0.00708 0.00036 AFIX 13 H3 2 0.598848 0.107610 0.900917 11.00000 -1.20000 AFIX 0 O2 3 0.139882 -0.156641 1.023897 11.00000 0.14697 0.09435 = 0.06926 0.00901 0.03121 -0.03054 C4 1 0.325219 -0.102003 0.904630 11.00000 0.05210 0.04070 = 0.05552 -0.00385 0.00175 -0.00501 AFIX 13 H4 2 0.438573 -0.132798 0.922239 11.00000 -1.20000 AFIX 0 C5 1 0.495132 -0.078537 0.822112 11.00000 0.08175 0.07212 = 0.07274 -0.03460 0.01954 -0.02387 AFIX 23 H5A 2 0.601206 -0.128862 0.838133 11.00000 -1.20000 H5B 2 0.422236 -0.166525 0.807093 11.00000 -1.20000 AFIX 0 C6 1 0.662714 0.185159 0.803486 11.00000 0.06843 0.07677 = 0.05366 0.00014 0.00482 -0.01638 C7 1 0.205237 -0.013356 0.944129 11.00000 0.04716 0.05707 = 0.05528 0.00335 0.00127 0.00309 C8 1 0.565380 0.279255 0.844541 11.00000 0.05793 0.05717 = 0.05690 0.00657 -0.00166 -0.01271 AFIX 13 H8 2 0.460072 0.335602 0.829137 11.00000 -1.20000 AFIX 0 C9 1 0.311151 0.128213 0.967614 11.00000 0.08118 0.05725 = 0.05485 -0.01519 0.01194 -0.00991 AFIX 23 H9A 2 0.413928 0.084544 0.986785 11.00000 -1.20000 H9B 2 0.232456 0.188926 0.990764 11.00000 -1.20000 AFIX 0 O1 3 1.098257 0.384325 0.800312 11.00000 0.07626 0.14422 = 0.16269 0.03296 0.00520 -0.03549 C10 1 0.017501 0.041994 0.923428 11.00000 0.05111 0.09729 = 0.08068 0.00908 0.00446 0.01584 AFIX 137 H10A 2 -0.054600 0.087529 0.950525 11.00000 -1.50000 H10B 2 -0.044966 -0.051975 0.909130 11.00000 -1.50000 H10C 2 0.035016 0.124936 0.897723 11.00000 -1.50000 AFIX 0 C11 1 0.224466 -0.264824 0.893902 11.00000 0.08164 0.06256 = 0.08295 -0.01713 0.01001 -0.02230 AFIX 23 H11A 2 0.306663 -0.347421 0.879727 11.00000 -1.20000 H11B 2 0.122763 -0.247656 0.870786 11.00000 -1.20000 AFIX 0 C12 1 0.835581 0.221470 0.789458 11.00000 0.07422 0.09252 = 0.06590 0.00482 0.01758 -0.01278 AFIX 43 H12 2 0.894217 0.150765 0.766764 11.00000 -1.20000 AFIX 0 C13 1 0.161011 -0.160520 0.978579 11.00000 0.06929 0.07313 = 0.06609 0.00619 0.01011 -0.00505 C14 1 0.156264 -0.317086 0.946832 11.00000 0.08749 0.05757 = 0.08632 0.00054 0.01128 -0.01569 AFIX 23 H14A 2 0.032535 -0.360903 0.944929 11.00000 -1.20000 H14B 2 0.235764 -0.401444 0.961216 11.00000 -1.20000 AFIX 0 C15 1 0.558134 0.040529 0.780903 11.00000 0.09719 0.11086 = 0.05156 -0.02472 0.01843 -0.04293 AFIX 23 H15A 2 0.452353 0.081901 0.762523 11.00000 -1.20000 H15B 2 0.636165 -0.018130 0.757098 11.00000 -1.20000 AFIX 0 C16 1 0.819167 0.490645 0.833466 11.00000 0.08509 0.09410 = 0.11776 0.00286 -0.01762 -0.04427 AFIX 23 H16A 2 0.751906 0.553310 0.808147 11.00000 -1.20000 H16B 2 0.897183 0.567597 0.851795 11.00000 -1.20000 AFIX 0 C17 1 0.686325 0.412531 0.869637 11.00000 0.08232 0.06506 = 0.08303 -0.01076 0.00116 -0.02205 AFIX 23 H17A 2 0.754005 0.362342 0.897345 11.00000 -1.20000 H17B 2 0.608238 0.498397 0.883780 11.00000 -1.20000 AFIX 0 C18 1 0.934766 0.364897 0.807892 11.00000 0.06226 0.11017 = 0.09056 0.03054 -0.00775 -0.02386 HKLF 4 REM AN8809r in P2(1)2(1)2(1) REM R1 = 0.0967 for 1957 Fo > 4sig(Fo) and 0.1015 for all 2072 data REM 182 parameters refined using 0 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 0.581, deepest hole -0.481, 1-sigma level 0.141 Q1 1 0.6165 0.2333 0.8199 11.00000 0.05 0.58 Q2 1 0.8552 0.4429 0.8683 11.00000 0.05 0.54 Q3 1 0.5049 0.2093 0.8762 11.00000 0.05 0.53 Q4 1 0.3604 -0.0338 0.8808 11.00000 0.05 0.53 Q5 1 0.5222 -0.0461 0.8124 11.00000 0.05 0.48 Q6 1 0.4970 0.5042 0.8122 11.00000 0.05 0.47 Q7 1 0.6214 -0.0150 0.8778 11.00000 0.05 0.45 Q8 1 0.6361 0.4624 0.8495 11.00000 0.05 0.44 Q9 1 0.7577 0.4967 0.9361 11.00000 0.05 0.44 Q10 1 -0.1159 0.0242 0.9978 11.00000 0.05 0.44 Q11 1 0.6175 -0.2464 0.8116 11.00000 0.05 0.43 Q12 1 -0.1126 -0.0158 0.8693 11.00000 0.05 0.43 Q13 1 0.6300 0.2342 0.9383 11.00000 0.05 0.43 Q14 1 0.9849 -0.0096 0.8044 11.00000 0.05 0.41 Q15 1 0.0071 -0.2602 0.8691 11.00000 0.05 0.41 Q16 1 0.2578 0.2323 0.9998 11.00000 0.05 0.40 Q17 1 -0.2423 0.0198 0.9325 11.00000 0.05 0.39 Q18 1 0.1353 -0.2411 0.8118 11.00000 0.05 0.39 Q19 1 0.5185 0.4734 0.9360 11.00000 0.05 0.39 Q20 1 -0.0019 0.0147 0.9345 11.00000 0.05 0.38 Q21 1 0.6222 0.0423 0.9913 11.00000 0.05 0.38 Q22 1 0.7577 0.2811 0.8827 11.00000 0.05 0.38 Q23 1 0.8579 0.2171 0.8028 11.00000 0.05 0.38 Q24 1 0.3685 -0.2660 0.8050 11.00000 0.05 0.37 Q25 1 0.2451 -0.1979 1.0108 11.00000 0.05 0.37