TITL 2007src0178 in P2(1)/n CELL 0.71073 7.1493 18.6099 8.8649 90.000 113.221 90.000 ZERR 2.00 0.0001 0.0006 0.0002 0.000 0.002 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N O SI CL UNIT 32 52 4 6 4 4 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 EQIV $1 -X+1, -Y, -Z+1 FREE O2 O2_$1 EQIV $2 X+0.5, -Y+0.5, Z+0.5 HTAB O1 CL1_$2 FMAP 2 PLAN 10 SIZE 0.06 0.12 0.18 ACTA HTAB 2.00000 BOND $H L.S. 20 TEMP -153.00 WGHT 0.066800 0.195500 EXTI 0.136488 FVAR 1.18289 C1 1 0.398721 0.158622 0.670136 11.00000 0.02129 0.01734 = 0.01849 0.00007 0.00529 -0.00004 C2 1 0.328723 0.171916 0.794413 11.00000 0.02766 0.02045 = 0.01727 -0.00030 0.00785 -0.00135 AFIX 43 H2 2 0.421983 0.174007 0.905844 11.00000 -1.20000 AFIX 0 C3 1 0.124665 0.181897 0.754204 11.00000 0.03031 0.02404 = 0.02671 -0.00023 0.01588 -0.00180 AFIX 43 H3 2 0.075623 0.190720 0.837706 11.00000 -1.20000 AFIX 0 C4 1 -0.011297 0.179012 0.589149 11.00000 0.01942 0.02851 = 0.03170 -0.00007 0.01018 -0.00047 AFIX 43 H4 2 -0.152672 0.186743 0.559756 11.00000 -1.20000 AFIX 0 C5 1 0.061358 0.165027 0.471558 11.00000 0.01943 0.02116 = 0.02211 0.00176 0.00364 -0.00072 AFIX 43 H5 2 -0.030372 0.162781 0.359686 11.00000 -1.20000 AFIX 0 C6 1 0.336917 0.138829 0.380144 11.00000 0.02082 0.02452 = 0.01356 0.00139 0.00470 -0.00014 AFIX 23 H6A 2 0.474979 0.159316 0.411715 11.00000 -1.20000 H6B 2 0.246031 0.163303 0.278479 11.00000 -1.20000 AFIX 0 C7 1 0.087844 0.001714 0.274035 11.00000 0.03516 0.02117 = 0.06008 0.00267 0.01673 -0.00057 AFIX 137 H7A 2 0.084920 -0.047262 0.232543 11.00000 -1.50000 H7B 2 -0.009298 0.031722 0.187746 11.00000 -1.50000 H7C 2 0.050660 0.000749 0.369251 11.00000 -1.50000 AFIX 0 C8 1 0.437937 0.034333 0.167592 11.00000 0.06717 0.03886 = 0.04149 -0.01033 0.03608 -0.00511 AFIX 137 H8A 2 0.576235 0.053874 0.205884 11.00000 -1.50000 H8B 2 0.347592 0.062416 0.073581 11.00000 -1.50000 H8C 2 0.438725 -0.015870 0.134470 11.00000 -1.50000 AFIX 0 N1 3 0.264525 0.154169 0.512225 11.00000 0.01950 0.01780 = 0.01693 -0.00002 0.00583 -0.00005 O1 4 0.590819 0.149344 0.694338 11.00000 0.01830 0.03675 = 0.01640 -0.00365 0.00220 0.00325 AFIX 147 H1 2 0.664066 0.154364 0.794574 11.00000 -1.50000 AFIX 0 O2 4 0.526006 0.004714 0.494660 10.50000 0.02668 0.02474 = 0.02132 0.00179 0.00316 0.00673 SI1 5 0.345937 0.039200 0.335274 11.00000 0.02472 0.02258 = 0.01490 0.00032 0.00485 0.00521 CL1 6 0.360449 0.329213 0.531325 11.00000 0.02519 0.02863 = 0.01638 0.00148 0.00188 -0.00447 HKLF 4 REM 2007src0178 in P2(1)/n REM R1 = 0.0435 for 2253 Fo > 4sig(Fo) and 0.0499 for all 2475 data REM 122 parameters refined using 0 restraints END WGHT 0.0668 0.1955 REM Highest difference peak 0.803, deepest hole -0.593, 1-sigma level 0.166 Q1 1 0.6201 -0.0451 0.2594 11.00000 0.05 0.52 Q2 1 0.0784 -0.0396 0.4228 11.00000 0.05 0.51 Q3 1 -0.0978 -0.0417 0.3899 11.00000 0.05 0.47 Q4 1 0.5997 -0.0413 0.1409 11.00000 0.05 0.43 Q5 1 0.7400 -0.0445 0.2320 11.00000 0.05 0.40 Q6 1 0.0413 0.1722 0.5363 11.00000 0.05 0.40 Q7 1 -0.0845 0.0416 0.3790 11.00000 0.05 0.39 Q8 1 -0.1415 0.0063 0.2901 11.00000 0.05 0.38 Q9 1 -0.2988 0.1538 0.2547 11.00000 0.05 0.38 Q10 1 0.0920 0.0863 0.5521 11.00000 0.05 0.35