TITL 03src0862 in P2(1)2(1)2(1) CELL 0.71073 8.0116 8.3409 12.2865 90.000 90.000 90.000 ZERR 4.00 0.0001 0.0001 0.0002 0.000 0.000 0.000 LATT -1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM - X, 1/2 + Y, 1/2 - Z SYMM 1/2 + X, 1/2 - Y, - Z SFAC C H S UNIT 28 32 12 MERG 2 FMAP 2 PLAN 10 BOND $H OMIT -3 55 TEMP -153 SIZE 0.45 0.28 0.1 ACTA L.S. 4 WGHT 0.025500 0.179500 EXTI 0.026581 FVAR 0.92745 MOLE 1 C1 1 1.028903 0.691771 0.255583 11.00000 0.01925 0.01840 = 0.01679 -0.00082 -0.00281 -0.00191 AFIX 23 H1A 2 1.066226 0.756372 0.318645 11.00000 -1.20000 H1B 2 1.025021 0.578376 0.279249 11.00000 -1.20000 AFIX 0 C2 1 1.158508 0.707121 0.165984 11.00000 0.01447 0.02244 = 0.01900 -0.00034 -0.00169 -0.00377 AFIX 23 H2A 2 1.270423 0.698414 0.199631 11.00000 -1.20000 H2B 2 1.149414 0.816022 0.134490 11.00000 -1.20000 AFIX 0 C3 1 1.148783 0.586369 0.073192 11.00000 0.01245 0.01859 = 0.01844 0.00192 -0.00053 0.00065 AFIX 23 H3A 2 1.141322 0.477631 0.105125 11.00000 -1.20000 H3B 2 1.254474 0.591808 0.031608 11.00000 -1.20000 AFIX 0 C4 1 0.741609 0.585466 0.149972 11.00000 0.01466 0.01469 = 0.01233 -0.00033 -0.00270 0.00195 C5 1 0.808302 0.525930 0.049402 11.00000 0.01326 0.01510 = 0.01292 0.00039 -0.00191 0.00170 C6 1 0.717933 0.399758 0.010691 11.00000 0.01486 0.02097 = 0.01761 -0.00237 -0.00292 0.00292 AFIX 43 H6 2 0.743421 0.343956 -0.054633 11.00000 -1.20000 AFIX 0 C7 1 0.605096 0.501880 0.183748 11.00000 0.01571 0.01838 = 0.01600 0.00089 0.00009 0.00121 AFIX 43 H7 2 0.546035 0.523185 0.249217 11.00000 -1.20000 AFIX 0 S1 3 0.817537 0.754269 0.219445 11.00000 0.01896 0.01474 = 0.01543 -0.00337 0.00089 0.00063 S2 3 0.976992 0.610983 -0.021614 11.00000 0.01517 0.02209 = 0.01161 0.00163 0.00062 -0.00026 S3 3 0.553205 0.353725 0.093597 11.00000 0.01561 0.02157 = 0.02477 -0.00182 -0.00172 -0.00403 HKLF 4 REM 03src0862 in P2(1)2(1)2(1) REM R1 = 0.0197 for 1831 Fo > 4sig(Fo) and 0.0202 for all 1862 data REM 92 parameters refined using 0 restraints END WGHT 0.0207 0.2152 REM Highest difference peak 0.170, deepest hole -0.230, 1-sigma level 0.046 Q1 1 1.1589 0.6457 0.1148 11.00000 0.05 0.17 Q2 1 0.6257 0.4075 0.0252 11.00000 0.05 0.16 Q3 1 0.4464 0.4053 0.0182 11.00000 0.05 0.16 Q4 1 1.1947 0.6369 0.4181 11.00000 0.05 0.16 Q5 1 1.2180 0.6373 0.0122 11.00000 0.05 0.15 Q6 1 0.7156 0.3806 -0.0241 11.00000 0.05 0.15 Q7 1 0.7758 0.4456 0.0285 11.00000 0.05 0.15 Q8 1 1.0262 0.6218 0.3225 11.00000 0.05 0.15 Q9 1 0.7784 0.6138 0.1826 11.00000 0.05 0.14 Q10 1 0.7890 0.8990 0.2157 11.00000 0.05 0.14