TITL s92 in P2(1)/c CELL 0.71073 7.1328 20.6990 7.1455 90.000 116.173 90.000 ZERR 2.00 0.0014 0.0041 0.0014 0.000 0.030 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O CL PD UNIT 24 36 12 12 4 2 MERG 2 ACTA FMAP 2 PLAN 20 BOND L.S. 1 WGHT 0.023900 1.105200 EXTI 0.004842 FVAR 0.40221 C6 1 0.461198 0.570055 0.838737 11.00000 0.01561 0.03256 = 0.03082 -0.00880 0.00835 -0.00194 H4A 2 0.539506 0.669389 1.078640 11.00000 0.01981 H6C 2 0.560701 0.564281 0.980998 11.00000 0.04234 H5A 2 0.575495 0.681702 1.418698 11.00000 0.01687 H6B 2 0.437043 0.530890 0.774667 11.00000 0.03883 H5B 2 0.340870 0.674828 1.342058 11.00000 0.02476 H4B 2 0.399439 0.724451 1.079026 11.00000 0.02197 H3 2 -0.210482 0.602750 0.654245 11.00000 0.02436 H6A 2 0.523435 0.599911 0.779526 11.00000 0.04659 H3O 2 0.384811 0.579301 1.331314 11.00000 0.02588 MOLE 1 PD1 6 0.000000 0.500000 0.500000 10.50000 0.01186 0.01506 = 0.01121 -0.00149 0.00443 -0.00234 CL1 5 0.010335 0.568563 0.251782 11.00000 0.02922 0.02918 = 0.01931 0.00579 0.00948 -0.00739 N2 3 0.246929 0.647705 0.935124 11.00000 0.01756 0.01727 = 0.01292 -0.00111 0.00422 -0.00325 O3 4 0.482168 0.592518 1.346432 11.00000 0.02102 0.02485 = 0.02746 0.00294 0.00483 -0.00329 N3 3 0.074514 0.573468 0.703160 11.00000 0.01569 0.01653 = 0.01458 -0.00083 0.00487 -0.00207 O1 4 -0.245011 0.707723 0.867362 11.00000 0.03143 0.03365 = 0.04216 -0.00047 0.01866 0.01264 N1 3 -0.053710 0.707260 0.939309 11.00000 0.03373 0.01950 = 0.02235 -0.00017 0.01129 0.00647 C2 1 0.263729 0.596258 0.827756 11.00000 0.01681 0.01887 = 0.01425 -0.00075 0.00595 -0.00312 C1 1 0.035850 0.656308 0.873087 11.00000 0.02065 0.01524 = 0.01562 0.00185 0.00867 0.00289 C3 1 -0.068523 0.610439 0.729864 11.00000 0.01376 0.01979 = 0.01568 0.00118 0.00551 0.00112 C5 1 0.451067 0.660295 1.316886 11.00000 0.02284 0.02359 = 0.01869 -0.00492 0.00445 -0.00477 C4 1 0.425775 0.680455 1.103091 11.00000 0.02258 0.02116 = 0.02121 -0.00505 0.00640 -0.00970 O2 4 0.061302 0.747792 1.060968 11.00000 0.04741 0.03075 = 0.04285 -0.01915 0.00916 0.00590 HKLF 4 REM s92 in P2(1)/c REM R1 = 0.0229 for 1872 Fo > 4sig(Fo) and 0.0298 for all 2165 data REM 161 parameters refined using 0 restraints END WGHT 0.0211 0.7089 REM Highest difference peak 0.786, deepest hole -0.716, 1-sigma level 0.080 Q1 1 -0.0017 0.5707 0.7550 11.00000 0.05 0.79 Q2 1 0.0560 0.5501 0.6571 11.00000 0.05 0.52 Q3 1 0.1068 0.5426 0.4393 11.00000 0.05 0.39 Q4 1 0.0008 0.6774 0.8966 11.00000 0.05 0.32 Q5 1 0.1575 0.5793 0.7671 11.00000 0.05 0.32 Q6 1 0.1569 0.4512 0.5215 11.00000 0.05 0.32 Q7 1 -0.0687 0.5380 0.5912 11.00000 0.05 0.31 Q8 1 0.3154 0.6598 1.0015 11.00000 0.05 0.31 Q9 1 0.2585 0.6255 0.8815 11.00000 0.05 0.31 Q10 1 -0.0256 0.6287 0.8166 11.00000 0.05 0.30 Q11 1 -0.0782 0.5309 0.3134 11.00000 0.05 0.29 Q12 1 0.1448 0.6504 0.9272 11.00000 0.05 0.27 Q13 1 0.1619 0.7520 1.0022 11.00000 0.05 0.27 Q14 1 0.7665 0.5968 1.1654 11.00000 0.05 0.26 Q15 1 0.1633 0.4792 0.6622 11.00000 0.05 0.26 Q16 1 0.7373 0.6509 1.0605 11.00000 0.05 0.25 Q17 1 0.0097 0.7418 0.9360 11.00000 0.05 0.24 Q18 1 0.5020 0.5914 0.6459 11.00000 0.05 0.24 Q19 1 0.4420 0.4940 0.7656 11.00000 0.05 0.24 Q20 1 -0.0992 0.5734 0.2599 11.00000 0.05 0.23