TITL 2008src0176 in P2(1)/c CELL 0.71073 3.9246 16.0687 17.4699 90.000 90.825 90.000 ZERR 2.00 0.0001 0.0005 0.0004 0.000 0.002 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H S UNIT 52 24 16 MERG 2 OMIT -3.00 55.00 OMIT -1 0 2 EADP S4 C11' EADP C11 S4' FMAP 2 PLAN 20 SIZE 0.02 0.04 0.12 ACTA BOND L.S. 4 TEMP -153.00 WGHT 0.034200 1.418800 FVAR 0.72655 0.57248 C1 1 0.947718 0.519692 0.467973 11.00000 0.01561 0.01314 = 0.01012 0.00008 -0.00293 -0.00003 C2 1 0.695821 0.555451 0.333121 11.00000 0.01278 0.01217 = 0.01075 0.00097 -0.00119 0.00009 C3 1 0.792564 0.632944 0.365200 11.00000 0.01275 0.01403 = 0.00981 -0.00040 -0.00143 -0.00040 C4 1 0.751156 0.707332 0.324586 11.00000 0.01338 0.01332 = 0.00901 -0.00099 0.00083 -0.00017 C5 1 0.613000 0.702077 0.248902 11.00000 0.01257 0.01355 = 0.01229 0.00087 -0.00035 0.00094 C6 1 0.509513 0.624018 0.219545 11.00000 0.01086 0.01656 = 0.00733 0.00034 -0.00130 0.00113 C7 1 0.547432 0.550361 0.260992 11.00000 0.01464 0.01306 = 0.01143 -0.00199 0.00093 -0.00079 AFIX 43 H7 2 0.473976 0.498545 0.240423 11.00000 -1.20000 AFIX 0 C8 1 0.546478 0.769342 0.193113 11.00000 0.01057 0.01396 = 0.00767 -0.00184 0.00023 0.00128 AFIX 43 H8 2 0.598948 0.826340 0.201629 11.00000 -1.20000 AFIX 0 C9 1 0.400831 0.739002 0.128237 11.00000 0.02096 0.01988 = 0.01422 0.00268 -0.00063 0.00559 AFIX 43 H9 2 0.339700 0.773482 0.086055 11.00000 -1.20000 AFIX 0 C10 1 0.829562 0.788523 0.359836 11.00000 0.01314 0.01149 = 0.01033 0.00034 -0.00336 0.00034 C12 1 0.998298 0.929790 0.382539 11.00000 0.01842 0.01498 = 0.03588 0.00853 -0.00172 -0.00055 AFIX 43 H12 2 1.097705 0.982603 0.372922 11.00000 -1.20000 AFIX 0 C13 1 0.840787 0.905712 0.447087 11.00000 0.02136 0.02634 = 0.01770 -0.00958 -0.00432 0.00301 AFIX 43 H13 2 0.815245 0.942900 0.488888 11.00000 -1.20000 AFIX 0 S1 3 0.779193 0.466238 0.388278 11.00000 0.02441 0.01083 = 0.01280 0.00105 -0.00774 -0.00120 S2 3 0.967289 0.628535 0.458672 11.00000 0.02326 0.01178 = 0.01110 0.00075 -0.00720 -0.00175 S3 3 0.334867 0.633149 0.128026 11.00000 0.02095 0.01737 = 0.01105 -0.00014 -0.00395 0.00086 PART 1 S4 3 0.697322 0.811680 0.450902 21.00000 0.02229 0.01319 = 0.00959 -0.00181 -0.00024 -0.00044 C11 1 0.985288 0.854898 0.327556 21.00000 0.01689 0.00952 = 0.01231 0.00254 0.00094 -0.00276 AFIX 43 H11 2 1.075061 0.855167 0.277345 21.00000 -1.20000 AFIX 0 PART 2 C11' 1 0.732967 0.814126 0.431639 -21.00000 0.02229 0.01319 = 0.00959 -0.00181 -0.00024 -0.00044 AFIX 43 H11' 2 0.615590 0.780150 0.467111 -21.00000 -1.20000 AFIX 0 S4' 3 1.039292 0.868547 0.313805 -21.00000 0.01689 0.00952 = 0.01231 0.00254 0.00094 -0.00276 HKLF 4 REM 2008src0176 in P2(1)/c REM R1 = 0.0356 for 2113 Fo > 4sig(Fo) and 0.0464 for all 2509 data REM 161 parameters refined using 0 restraints END WGHT 0.0285 1.5499 REM Highest difference peak 0.454, deepest hole -0.390, 1-sigma level 0.081 Q1 1 0.7558 0.7996 0.3899 11.00000 0.05 0.45 Q2 1 0.7247 0.5956 0.3510 11.00000 0.05 0.40 Q3 1 0.5921 0.7925 0.1935 11.00000 0.05 0.37 Q4 1 0.5886 0.7421 0.2165 11.00000 0.05 0.37 Q5 1 0.7259 0.6993 0.2803 11.00000 0.05 0.36 Q6 1 0.7782 0.7477 0.3434 11.00000 0.05 0.35 Q7 1 0.5961 0.6638 0.2347 11.00000 0.05 0.33 Q8 1 0.3588 0.7006 0.1290 11.00000 0.05 0.33 Q9 1 0.7187 0.5143 0.3571 11.00000 0.05 0.33 Q10 1 0.7954 0.6657 0.3418 11.00000 0.05 0.32 Q11 1 0.4123 0.7612 0.1740 11.00000 0.05 0.32 Q12 1 0.5487 0.5847 0.2372 11.00000 0.05 0.29 Q13 1 0.8508 0.8217 0.3290 11.00000 0.05 0.29 Q14 1 0.9050 0.9168 0.4075 11.00000 0.05 0.28 Q15 1 0.7868 0.8661 0.4496 11.00000 0.05 0.28 Q16 1 1.0000 0.5000 0.5000 10.50000 0.05 0.28 Q17 1 0.9851 1.0604 0.4176 11.00000 0.05 0.27 Q18 1 0.6223 0.9843 0.4645 11.00000 0.05 0.27 Q19 1 1.0072 0.8943 0.3543 11.00000 0.05 0.26 Q20 1 0.4553 0.6230 0.1904 11.00000 0.05 0.25