TITL pbcn in Pbcn CELL 0.71073 39.9227 8.3170 12.9213 90.000 90.000 90.000 ZERR 16.00 0.0015 0.0003 0.0005 0.000 0.000 0.000 LATT 1 SYMM 1/2 - X, 1/2 - Y, 1/2 + Z SYMM - X, Y, 1/2 - Z SYMM 1/2 + X, 1/2 - Y, - Z SFAC C H N O UNIT 192 208 16 32 MERG 2 OMIT -3.00 55.00 omit 23 7 0 SHEL 7 0.77 EQIV $1 -x, -y, -z+1 EQIV $2 x, -y, z+1/2 HTAB O1 O2_$1 HTAB O21 N1_$2 FMAP 2 PLAN 5 SIZE 0.04 0.14 0.16 ACTA BOND $H L.S. 12 TEMP -153.00 WGHT 0.007800 7.501500 FVAR 0.23665 MOLE 1 C1 1 0.025125 0.034977 0.376213 11.00000 0.01972 0.02222 = 0.02441 0.00416 -0.00190 -0.00021 C2 1 0.043469 0.062953 0.278061 11.00000 0.01972 0.02248 = 0.02093 0.00325 0.00168 0.00017 C3 1 0.048112 0.221729 0.244515 11.00000 0.02076 0.01937 = 0.02178 -0.00247 0.00023 0.00319 AFIX 43 H3 2 0.039945 0.309815 0.283935 11.00000 -1.20000 AFIX 0 C4 1 0.064866 0.246106 0.152723 11.00000 0.01757 0.01999 = 0.02132 0.00053 -0.00065 0.00302 C5 1 0.076914 0.115383 0.095953 11.00000 0.01708 0.02413 = 0.02111 -0.00130 -0.00003 0.00084 C6 1 0.072437 -0.041609 0.127654 11.00000 0.02657 0.02009 = 0.02867 -0.00376 0.00455 0.00145 AFIX 43 H6 2 0.080694 -0.129266 0.088015 11.00000 -1.20000 AFIX 0 C7 1 0.055358 -0.066036 0.219914 11.00000 0.02793 0.01895 = 0.03164 0.00235 0.00171 -0.00041 AFIX 43 H7 2 0.051713 -0.172625 0.243823 11.00000 -1.20000 AFIX 0 C8 1 0.073848 0.397165 0.093849 11.00000 0.02295 0.01791 = 0.02083 0.00105 -0.00020 0.00115 C9 1 0.093108 0.322666 0.004198 11.00000 0.02301 0.02512 = 0.02047 0.00171 -0.00393 0.00183 C10 1 0.110434 0.420034 -0.075291 11.00000 0.04148 0.03249 = 0.02459 0.00434 0.00799 0.00013 AFIX 137 H10A 2 0.129769 0.474045 -0.044069 11.00000 -1.50000 H10B 2 0.094949 0.500710 -0.102985 11.00000 -1.50000 H10C 2 0.118058 0.349840 -0.131469 11.00000 -1.50000 AFIX 0 C11 1 0.096423 0.511254 0.155338 11.00000 0.02831 0.02118 = 0.02613 -0.00094 -0.00108 0.00111 AFIX 137 H11A 2 0.083575 0.559453 0.212030 11.00000 -1.50000 H11B 2 0.104736 0.596289 0.109548 11.00000 -1.50000 H11C 2 0.115408 0.451049 0.183795 11.00000 -1.50000 AFIX 0 C12 1 0.042691 0.486167 0.054274 11.00000 0.02747 0.02706 = 0.03272 0.00719 -0.00243 0.00281 AFIX 137 H12A 2 0.029126 0.412975 0.012128 11.00000 -1.50000 H12B 2 0.049623 0.578336 0.012156 11.00000 -1.50000 H12C 2 0.029433 0.524007 0.113276 11.00000 -1.50000 AFIX 0 N1 3 0.094015 0.166964 0.005097 11.00000 0.02276 0.02643 = 0.02001 -0.00014 0.00056 0.00126 O1 4 0.018987 -0.114921 0.399681 11.00000 0.03182 0.02640 = 0.02985 0.00560 0.00851 -0.00046 AFIX 147 H1 2 0.007095 -0.118730 0.453254 11.00000 -1.50000 AFIX 0 O2 4 0.016275 0.149617 0.431647 11.00000 0.03253 0.02748 = 0.02449 0.00050 0.00514 -0.00055 HKLF 4 1.0 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 REM pbcn in Pbcn REM R1 = 0.0711 for 3702 Fo > 4sig(Fo) and 0.1007 for all 4862 data REM 279 parameters refined using 0 restraints END WGHT 0.0001 7.3905 REM Highest difference peak 0.288, deepest hole -0.319, 1-sigma level 0.063 Q1 1 0.0692 0.3207 0.1295 11.00000 0.05 0.29 Q2 1 0.0738 0.1831 0.1333 11.00000 0.05 0.26 Q3 1 0.0317 0.0426 0.3165 11.00000 0.05 0.26 Q4 1 0.0874 0.4413 0.1169 11.00000 0.05 0.25 Q5 1 -0.0028 0.1400 0.4738 11.00000 0.05 0.25