TITL 00SOT036 in P2(1)/c CELL 0.71073 9.2288 20.3616 7.6375 90.000 91.003 90.000 ZERR 4.00 0.0018 0.0041 0.0015 0.000 0.030 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H O F UNIT 64 68 8 12 L.S. 4 BOND FMAP 2 PLAN 10 OMIT -3 55 OMIT -2 9 1 OMIT -1 7 3 ACTA SIZE 0.25 0.2 0.05 WGHT 0.100000 FVAR 0.52973 F1 4 0.659736 0.279182 0.511968 11.00000 0.06811 0.03133 = 0.04693 -0.00681 -0.00128 -0.00677 F2 4 0.558029 0.351860 0.347218 11.00000 0.03664 0.06115 = 0.04192 -0.01053 -0.00975 -0.00084 F3 4 0.778437 0.325580 0.307700 11.00000 0.04128 0.06670 = 0.03565 -0.01536 0.00134 0.00251 O1 3 0.434973 0.491640 0.774635 11.00000 0.03952 0.03468 = 0.03397 0.00055 0.00255 0.01030 O2 3 0.771285 0.445577 0.459064 11.00000 0.03490 0.03667 = 0.03854 0.01263 0.00000 0.00062 AFIX 83 H2 2 0.704367 0.457527 0.394595 11.00000 -1.50000 AFIX 0 C1 1 0.597429 0.407424 0.674987 11.00000 0.03081 0.03148 = 0.02731 0.00242 -0.00271 -0.00037 C2 1 0.526412 0.355283 0.784073 11.00000 0.03684 0.03405 = 0.04151 0.00523 0.00427 -0.00184 AFIX 23 H2A 2 0.599565 0.325992 0.832751 11.00000 -1.20000 H2B 2 0.460451 0.329571 0.711400 11.00000 -1.20000 AFIX 0 C3 1 0.443878 0.387566 0.930802 11.00000 0.04115 0.04011 = 0.03523 0.00305 0.00579 -0.00230 AFIX 23 H3A 2 0.384080 0.355133 0.988142 11.00000 -1.20000 H3B 2 0.511753 0.405212 1.017045 11.00000 -1.20000 AFIX 0 C4 1 0.350257 0.441675 0.859663 11.00000 0.03682 0.04701 = 0.03900 0.00076 0.00646 0.00434 AFIX 23 H4A 2 0.280562 0.423566 0.776279 11.00000 -1.20000 H4B 2 0.296912 0.461372 0.954551 11.00000 -1.20000 AFIX 0 C5 1 0.552139 0.469329 0.684246 11.00000 0.03342 0.02962 = 0.03023 0.00173 0.00073 0.00229 AFIX 43 H5 2 0.605120 0.500490 0.623492 11.00000 -1.20000 AFIX 0 C6 1 0.726120 0.391382 0.560139 11.00000 0.03184 0.02765 = 0.03044 0.00379 0.00002 -0.00110 C7 1 0.681542 0.337009 0.430931 11.00000 0.03319 0.04278 = 0.03052 -0.00359 0.00018 0.00423 C8 1 0.859117 0.369779 0.674612 11.00000 0.03170 0.02837 = 0.03458 0.00225 -0.00127 0.00142 AFIX 13 H8 2 0.828193 0.331693 0.742942 11.00000 -1.20000 AFIX 0 C9 1 0.899119 0.422986 0.804387 11.00000 0.03825 0.03858 = 0.03807 -0.00516 -0.00710 0.00130 AFIX 43 H9 2 0.918098 0.464828 0.761690 11.00000 -1.20000 AFIX 0 C10 1 0.908526 0.413480 0.973219 11.00000 0.05986 0.05605 = 0.04128 -0.00402 -0.00729 0.00004 AFIX 93 H10A 2 0.890115 0.372122 1.019463 11.00000 -1.20000 H10B 2 0.933640 0.448067 1.047265 11.00000 -1.20000 AFIX 0 C11 1 0.989199 0.348019 0.570510 11.00000 0.02934 0.03335 = 0.03273 -0.00356 -0.00344 0.00041 C12 1 1.026853 0.282098 0.570661 11.00000 0.03596 0.03844 = 0.04273 0.00283 -0.00092 0.00735 AFIX 43 H12 2 0.971959 0.252279 0.633604 11.00000 -1.20000 AFIX 0 C13 1 1.145434 0.260044 0.478064 11.00000 0.04184 0.05453 = 0.06377 -0.00518 -0.00194 0.01539 AFIX 43 H13 2 1.167972 0.215532 0.476670 11.00000 -1.20000 AFIX 0 C14 1 1.229450 0.303874 0.388563 11.00000 0.02717 0.07143 = 0.05344 -0.01249 0.00185 0.00255 AFIX 43 H14 2 1.309926 0.289215 0.328244 11.00000 -1.20000 AFIX 0 C15 1 1.194596 0.369120 0.388264 11.00000 0.03369 0.06555 = 0.05044 -0.00917 0.00681 -0.01498 AFIX 43 H15 2 1.250989 0.398744 0.326626 11.00000 -1.20000 AFIX 0 C16 1 1.075237 0.391425 0.479664 11.00000 0.03773 0.03991 = 0.04774 -0.00324 0.00186 -0.00515 AFIX 43 H16 2 1.053055 0.435979 0.479693 11.00000 -1.20000 AFIX 0 HKLF 4 1 0 0 1 0 -1 0 1 0 0 REM 00SOT036 in P2(1)/c REM R1 = 0.0571 for 2259 Fo > 4sig(Fo) and 0.0860 for all 3244 data REM 190 parameters refined using 0 restraints END WGHT 0.0880 0.4027 REM Highest difference peak 0.511, deepest hole -0.253, 1-sigma level 0.057 Q1 1 1.0270 0.4008 0.8804 11.00000 0.05 0.51 Q2 1 0.8472 0.4728 0.6756 11.00000 0.05 0.47 Q3 1 0.8677 0.3370 0.9566 11.00000 0.05 0.46 Q4 1 0.8493 0.4391 1.0493 11.00000 0.05 0.37 Q5 1 0.6302 0.4266 0.7785 11.00000 0.05 0.32 Q6 1 0.7985 0.3667 0.5967 11.00000 0.05 0.31 Q7 1 0.6991 0.3685 0.4800 11.00000 0.05 0.29 Q8 1 0.5574 0.3717 0.8786 11.00000 0.05 0.27 Q9 1 0.8716 0.3900 0.8976 11.00000 0.05 0.26 Q10 1 1.0069 0.3924 0.4022 11.00000 0.05 0.25