TITL 2009src0116 in P2(1)/c CELL 0.71073 9.3511 14.5157 10.4670 90.000 90.778 90.000 ZERR 4.00 0.0002 0.0004 0.0002 0.000 0.002 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H B N O UNIT 28 56 20 4 40 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 FMAP 2 PLAN 5 ACTA EQIV $1 -x, -y, -z+2 EQIV $2 x, -y+1/2, z-1/2 EQIV $3 x, -y+1/2, z+1/2 EQIV $4 x+1, y, z EQIV $5 x+1, -y+1/2, z-1/2 EQIV $6 x, y, z-1 EQIV $7 -x+1, -y, -z+1 htab O7 O1_$1 htab O8 O4_$2 htab O9 O3_$3 htab O10 O7_$4 htab N1 O8_$5 htab N1 O5_$6 htab N1 O9_$6 htab N1 O6_$7 SIZE 0.16 0.16 0.14 HTAB 2.00000 BOND $H L.S. 9 TEMP -153.00 WGHT 0.026500 0.948500 FVAR 0.73132 MOLE 1 B1 3 0.208088 0.136688 0.899755 11.00000 0.00992 0.01510 = 0.01471 0.00095 -0.00066 -0.00009 B2 3 -0.053217 0.116197 0.905798 11.00000 0.01289 0.01579 = 0.01268 -0.00208 0.00025 0.00061 B3 3 0.041518 0.232410 0.772393 11.00000 0.01400 0.01494 = 0.01330 -0.00180 -0.00023 -0.00040 B4 3 0.382913 0.196887 1.058823 11.00000 0.01451 0.01640 = 0.01631 0.00175 -0.00027 0.00014 B5 3 0.461393 0.089418 0.900769 11.00000 0.01285 0.01477 = 0.01509 0.00203 0.00019 -0.00052 O1 5 0.080383 0.080571 0.924094 11.00000 0.00976 0.01624 = 0.01820 0.00350 -0.00021 0.00011 O2 5 -0.073524 0.197272 0.839496 11.00000 0.01191 0.01651 = 0.01789 0.00262 0.00128 0.00217 O3 5 0.177025 0.203558 0.796816 11.00000 0.01153 0.01742 = 0.01533 0.00393 -0.00018 -0.00048 O4 5 0.244789 0.185493 1.019116 11.00000 0.01154 0.01859 = 0.01466 -0.00187 0.00008 0.00169 O5 5 0.494511 0.156178 0.992196 11.00000 0.01035 0.01871 = 0.01860 -0.00230 -0.00027 0.00020 O6 5 0.323216 0.075533 0.861728 11.00000 0.01077 0.01592 = 0.01622 -0.00089 -0.00028 0.00012 O7 5 -0.169420 0.071261 0.951686 11.00000 0.01080 0.01803 = 0.02044 0.00474 0.00004 0.00066 AFIX 147 H7 2 -0.143263 0.021731 0.986300 11.00000 -1.50000 AFIX 0 O8 5 0.009209 0.295917 0.679853 11.00000 0.01407 0.01981 = 0.01755 0.00521 0.00047 0.00084 AFIX 147 H8 2 0.082814 0.307581 0.637670 11.00000 -1.50000 AFIX 0 O9 5 0.420212 0.246069 1.163645 11.00000 0.01442 0.02810 = 0.02225 -0.00912 -0.00164 0.00208 AFIX 147 H9 2 0.346127 0.264707 1.200061 11.00000 -1.50000 AFIX 0 O10 5 0.563364 0.034929 0.850598 11.00000 0.01084 0.02364 = 0.02552 -0.00717 -0.00066 0.00073 AFIX 147 H10 2 0.644283 0.052787 0.876115 11.00000 -1.50000 AFIX 0 MOLE 2 C1 1 0.640266 0.131201 0.331966 11.00000 0.02661 0.03149 = 0.01941 -0.00027 0.00397 0.00957 AFIX 23 H1D 2 0.647741 0.196957 0.356254 11.00000 -1.20000 H1E 2 0.537547 0.114967 0.326322 11.00000 -1.20000 AFIX 0 C2 1 0.712384 0.072886 0.432639 11.00000 0.02536 0.02082 = 0.01772 -0.00134 0.00396 0.00452 C3 1 0.668871 -0.017679 0.451504 11.00000 0.02791 0.02593 = 0.02579 -0.00535 0.00489 -0.00228 AFIX 43 H3 2 0.594087 -0.042991 0.400173 11.00000 -1.20000 AFIX 0 C4 1 0.734648 -0.071080 0.545273 11.00000 0.04584 0.01846 = 0.03010 0.00087 0.01027 0.00069 AFIX 43 H4 2 0.703974 -0.132655 0.558866 11.00000 -1.20000 AFIX 0 C5 1 0.844699 -0.034767 0.618865 11.00000 0.05314 0.02803 = 0.02104 0.00369 0.00156 0.01307 AFIX 43 H5 2 0.888418 -0.071141 0.683954 11.00000 -1.20000 AFIX 0 C6 1 0.891318 0.053974 0.598265 11.00000 0.04108 0.03045 = 0.02105 -0.00535 -0.00682 0.00533 AFIX 43 H6 2 0.969609 0.077791 0.646704 11.00000 -1.20000 AFIX 0 C7 1 0.823960 0.108549 0.506812 11.00000 0.03513 0.02008 = 0.02139 -0.00194 0.00010 0.00003 AFIX 43 H7A 2 0.854058 0.170415 0.494776 11.00000 -1.20000 AFIX 0 N1 4 0.707964 0.116834 0.203832 11.00000 0.01712 0.01971 = 0.01732 -0.00039 -0.00175 0.00010 AFIX 137 H1A 2 0.798467 0.139885 0.205585 11.00000 -1.50000 H1B 2 0.655474 0.146407 0.142550 11.00000 -1.50000 H1C 2 0.710874 0.055525 0.185903 11.00000 -1.50000 HKLF 4 REM 2009src0116 in P2(1)/c REM R1 = 0.0391 for 2877 Fo > 4sig(Fo) and 0.0457 for all 3244 data REM 213 parameters refined using 0 restraints END WGHT 0.0265 0.9479 REM Highest difference peak 0.254, deepest hole -0.240, 1-sigma level 0.050 Q1 1 0.7571 -0.0434 0.6034 11.00000 0.05 0.25 Q2 1 0.6903 0.1037 0.3835 11.00000 0.05 0.21 Q3 1 0.7437 0.0991 0.4800 11.00000 0.05 0.21 Q4 1 0.1436 0.1086 0.9144 11.00000 0.05 0.21 Q5 1 0.3136 0.1819 1.0367 11.00000 0.05 0.20