TITL lobo001_a.res in P2(1)/n lobo001.res created by SHELXL-2018/3 at 09:37:17 on 04-Nov-2019 CELL 0.71073 3.7404 9.8818 14.8004 90.000 92.532 90.000 ZERR 2.00 0.0003 0.0009 0.0012 0.000 0.002 0.000 LATT 1 SYMM -x+1/2, y+1/2, -z+1/2 SFAC C H O UNIT 24 20 12 LIST 4 TEMP -166.920 SIZE 0.162 0.203 0.381 L.S. 10 ACTA CONF FMAP 2 PLAN -15 0 0.00 BOND $H WGHT 0.086000 0.062100 FVAR 1.12357 O1 3 0.320542 0.523629 0.634103 11.00000 0.02271 0.01303 = 0.01608 0.00132 -0.00120 -0.00152 O2 3 0.633597 0.677039 0.719099 11.00000 0.02658 0.01819 = 0.01415 0.00021 -0.00475 -0.00099 O3 3 0.529165 0.865798 0.582468 11.00000 0.02054 0.01251 = 0.01139 0.00042 -0.00162 -0.00021 C1 1 0.363611 0.429101 0.708634 11.00000 0.02548 0.01772 = 0.02150 0.00709 -0.00067 -0.00186 C2 1 0.468509 0.645595 0.649765 11.00000 0.01677 0.01280 = 0.01289 0.00027 0.00048 0.00120 C3 1 0.406967 0.735349 0.571973 11.00000 0.01768 0.01240 = 0.01223 0.00000 -0.00049 0.00002 C4 1 0.252778 0.717040 0.487282 11.00000 0.01943 0.01457 = 0.01343 -0.00063 -0.00133 -0.00053 C5 1 0.279986 0.843485 0.441663 11.00000 0.02085 0.01609 = 0.01215 -0.00004 -0.00235 0.00012 C6 1 0.448603 0.929850 0.502325 11.00000 0.01813 0.01384 = 0.01094 0.00096 -0.00083 0.00083 H1 2 0.234150 0.462219 0.759439 11.00000 0.02665 H2 2 0.257963 0.348639 0.686797 11.00000 0.03608 H3 2 0.606247 0.413450 0.720516 11.00000 0.02967 H4 2 0.151972 0.637621 0.465934 11.00000 0.02286 H5 2 0.200994 0.865068 0.379057 11.00000 0.02602 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM lobo001_a.res in P2(1)/n REM wR2 = 0.1186, GooF = S = 1.021, Restrained GooF = 1.021 for all data REM R1 = 0.0398 for 2143 Fo > 4sig(Fo) and 0.0429 for all 2396 data REM 102 parameters refined using 0 restraints END WGHT 0.0766 0.0711 REM Highest difference peak 0.617, deepest hole -0.225, 1-sigma level 0.070 Q1 1 0.4391 0.6950 0.6146 11.00000 0.05 0.62 Q2 1 0.5000 1.0000 0.5000 10.50000 0.05 0.60 Q3 1 0.2685 0.7747 0.4616 11.00000 0.05 0.55 Q4 1 0.3466 0.7254 0.5283 11.00000 0.05 0.52 Q5 1 0.3510 0.8942 0.4729 11.00000 0.05 0.51 Q6 1 0.5490 0.6604 0.6867 11.00000 0.05 0.40 Q7 1 0.4743 0.8059 0.5788 11.00000 0.05 0.39 Q8 1 0.3930 0.5848 0.6438 11.00000 0.05 0.36 Q9 1 0.6167 0.6813 0.7759 11.00000 0.05 0.28 Q10 1 0.3630 0.4799 0.6735 11.00000 0.05 0.21 Q11 1 0.2806 0.6306 0.5531 11.00000 0.05 0.17 Q12 1 0.3566 0.4654 0.7443 11.00000 0.05 0.16 Q13 1 0.5243 0.4595 0.7913 11.00000 0.05 0.15 Q14 1 0.6842 0.8864 0.6575 11.00000 0.05 0.14 Q15 1 0.1527 0.9216 0.3497 11.00000 0.05 0.12