TITL xray072_a.res in P2(1)/m xray072.res created by SHELXL-2017/1 at 11:14:55 on 01-Jun-2021 REM Old TITL REM SHELXT solution in P2(1)/m REM R1 0.232, Rweak 0.011, Alpha 0.022, Orientation as input REM Formula found by SHELXT: C9 I CELL 1.54178 8.0879 7.0547 8.2312 90 103.02 90 ZERR 2 0.0006 0.0005 0.0006 0 0.002 0 LATT 1 SYMM -X,0.5+Y,-Z SFAC C H I UNIT 18 22 2 L.S. 20 PLAN 20 SIZE 0.103 0.186 0.241 TEMP -73.15 CONF BOND $H list 4 MORE -1 fmap 2 acta OMIT 1 0 0 OMIT 1 0 1 OMIT -1 0 2 OMIT 1 1 3 OMIT 0 3 2 OMIT 2 0 2 OMIT 2 1 0 OMIT -2 0 2 OMIT 3 0 0 REM REM REM WGHT 0.107800 0.544700 FVAR 0.59193 PART 1 I1 3 0.353527 0.250000 0.143891 10.50000 0.05053 0.03960 = 0.04503 0.00000 -0.02340 0.00000 C1 1 0.529415 0.250000 0.512295 10.50000 0.02381 0.02340 = 0.03458 0.00000 0.00651 0.00000 C2 1 0.668771 0.250000 0.646004 10.50000 0.02753 0.02700 = 0.02705 0.00000 0.00902 0.00000 AFIX 43 H2 2 0.650843 0.250000 0.756167 10.50000 -1.20000 AFIX 0 C3 1 0.835385 0.250000 0.623162 10.50000 0.01351 0.03704 = 0.02338 0.00000 -0.00926 0.00000 C4 1 0.859090 0.250000 0.461758 10.50000 0.02130 0.02985 = 0.03267 0.00000 0.00799 0.00000 AFIX 43 H4 2 0.971663 0.250000 0.445373 10.50000 -1.20000 AFIX 0 C5 1 0.725871 0.250000 0.324094 10.50000 0.03972 0.02599 = 0.02835 0.00000 0.01207 0.00000 C6 1 0.560031 0.250000 0.349247 10.50000 0.02866 0.02453 = 0.02661 0.00000 -0.00335 0.00000 C7 1 0.354551 0.250000 0.544784 10.50000 0.02670 0.03634 = 0.06138 0.00000 0.01477 0.00000 AFIX 33 H7A 2 0.270511 0.250000 0.438417 10.50000 -1.50000 H7C 2 0.339348 0.136577 0.608599 10.50000 -1.50000 H7B 2 0.339348 0.363423 0.608599 10.50000 -1.50000 AFIX 0 C8 1 0.980245 0.250000 0.771920 10.50000 0.02687 0.07236 = 0.04220 0.00000 -0.00988 0.00000 AFIX 33 H8A 2 0.936473 0.250000 0.873671 10.50000 -1.50000 H8B 2 1.049711 0.136577 0.769905 10.50000 -1.50000 H8C 2 1.049711 0.363423 0.769905 10.50000 -1.50000 AFIX 0 C9 1 0.761472 0.250000 0.151708 10.50000 0.06759 0.05244 = 0.03564 0.00000 0.02527 0.00000 AFIX 33 H9A 2 0.653961 0.250000 0.068060 10.50000 -1.50000 H9B 2 0.826780 0.363423 0.137597 10.50000 -1.50000 H9C 2 0.826780 0.136577 0.137597 10.50000 -1.50000 AFIX 0 HKLF 4 REM xray072_a.res in P2(1)/m REM R1 = 0.0544 for 953 Fo > 4sig(Fo) and 0.0544 for all 953 data REM 61 parameters refined using 0 restraints END WGHT 0.1077 0.5440 REM Highest difference peak 2.222, deepest hole -1.747, 1-sigma level 0.229 Q1 1 0.5242 0.2500 0.1439 10.50000 0.05 2.22 Q2 1 0.1877 0.2500 0.1602 10.50000 0.05 1.58 Q3 1 0.7818 0.2500 0.5853 10.50000 0.05 0.82 Q4 1 0.3191 0.0062 0.0787 11.00000 0.05 0.81 Q5 1 0.3984 0.0102 0.2033 11.00000 0.05 0.77 Q6 1 0.9299 0.2500 0.1934 10.50000 0.05 0.73 Q7 1 0.4009 0.2500 0.0177 10.50000 0.05 0.67 Q8 1 0.8778 0.2500 0.6856 10.50000 0.05 0.62 Q9 1 0.2836 0.1325 0.4839 11.00000 0.05 0.50 Q10 1 1.0395 0.2500 0.4644 10.50000 0.05 0.49 Q11 1 0.2978 0.2500 0.2835 10.50000 0.05 0.48 Q12 1 0.4295 0.0624 0.2948 11.00000 0.05 0.46 Q13 1 0.3919 0.2500 0.7004 10.50000 0.05 0.43 Q14 1 0.3207 0.2500 0.8094 10.50000 0.05 0.40 Q15 1 0.4014 -0.0077 0.6039 11.00000 0.05 0.40 Q16 1 0.8178 0.0399 0.3576 11.00000 0.05 0.40 Q17 1 0.3737 0.2500 0.4989 10.50000 0.05 0.39 Q18 1 0.4225 0.2500 0.3293 10.50000 0.05 0.39 Q19 1 1.0588 0.2500 1.0448 10.50000 0.05 0.38 Q20 1 1.1045 0.1689 0.9578 11.00000 0.05 0.37 REM The information below was added by Olex2. REM REM R1 = 0.0544 for 953 Fo > 4sig(Fo) and 0.0544 for all 4983 data REM 61 parameters refined using n/a restraints REM Highest difference peak 2.22, deepest hole -1.75 REM Mean Shift 0, Max Shift 0.000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0544 REM R1_gt = 0.0544 REM wR_ref = 0.1481 REM GOOF = 1.123 REM Shift_max = 0.000 REM Shift_mean = 0 REM Reflections_all = 4983 REM Reflections_gt = 953 REM Parameters = 61 REM Hole = -1.75 REM Peak = 2.22 REM Flack = n/a