TITL B20111304HJ01_0m in C2/c eutta-350_b20111304hj01_0m_needhkl_removeh_assupporting_information.res created by SHELXL-2018/3 at 14:41:20 on 15-Dec-2021 REM DAMP 200 CELL 1.34139 16.2717 16.5218 16.0328 90 115.1853 90 ZERR 46 0.0013 0.0013 0.0013 0 0.0036 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H Eu O S DISP C 0.0137 0.0067 57.1 DISP Eu -2.6997 10.501 80378.8 DISP H 0 0 0.6 DISP O 0.0389 0.0241 193.4 DISP S 0.2925 0.4295 3294.4 UNIT 144 56 8 52 40 SIMU 0.01 0.02 2 C11 C14 S5 > C16B SADI C13 S5 C14 S5B C15 S5 C15B S5B SADI C13 C16B C14 C16 SADI C14 C16B C13 C16 SADI C14 C15 C13 C15B FLAT C13 C14 C15 C16 S5 FLAT C13 C14 C15B C16B S5B DFIX 1.53 C15 C16 C15B C16B L.S. 5 PLAN 12 SIZE 0.28 0.08 0.08 TEMP -123.15 CONF LIST 6 BOND $H MORE -1 fmap 2 acta REM REM REM WGHT 0.200000 FVAR 0.22844 0.36682 EU1 3 0.011736 -0.040085 0.621275 11.00000 0.16546 0.10012 = 0.23347 -0.00169 0.11189 -0.02896 O1 4 0.123680 0.061215 0.680369 11.00000 0.42223 0.30296 = 0.28851 -0.07473 0.19433 -0.25783 O5 4 0.093310 -0.126387 0.563947 11.00000 0.25342 0.21675 = 0.33253 0.09736 0.21395 0.07153 O6 4 0.099764 -0.072539 0.437480 11.00000 0.18922 0.16227 = 0.30515 -0.03084 0.14219 0.00725 O7 4 0.000000 0.032943 0.750000 10.50000 0.20865 0.12268 = 0.26338 0.00000 0.13196 0.00000 O2 4 0.089654 0.055071 0.546077 11.00000 0.20148 0.11811 = 0.28780 0.02871 0.09965 -0.03409 O3 4 0.385224 0.403813 0.730570 11.00000 0.20170 0.20898 = 0.34194 -0.12669 0.06443 -0.09972 O4 4 0.422597 0.369002 0.637871 11.00000 0.26495 0.30344 = 0.24682 -0.01921 0.09141 -0.16528 C1 1 0.130360 0.090801 0.619653 11.00000 0.22836 0.12886 = 0.29286 -0.04969 0.13241 -0.09651 C2 1 0.186463 0.158877 0.619531 11.00000 0.16284 0.11863 = 0.28275 -0.00895 0.11441 -0.04731 C3 1 0.264117 0.156502 0.605536 11.00000 0.17582 0.17294 = 0.23999 -0.01534 0.08169 -0.06849 C4 1 0.323550 0.213402 0.616486 11.00000 0.26176 0.17370 = 0.19432 -0.00678 0.11789 -0.04007 C5 1 0.310732 0.290584 0.653000 11.00000 0.22455 0.17083 = 0.27864 0.00273 0.14227 -0.09675 C6 1 0.237933 0.294720 0.672422 11.00000 0.27494 0.08007 = 0.33741 0.00844 0.08304 -0.01914 C7 1 0.171789 0.234425 0.653842 11.00000 0.19653 0.15920 = 0.27895 -0.02776 0.15617 -0.04648 C8 1 0.375552 0.360213 0.678404 11.00000 0.19310 0.18003 = 0.32096 -0.09088 0.10077 -0.09774 C9 1 0.389477 0.069646 0.589942 11.00000 0.27985 0.56689 = 0.61420 -0.40000 0.25602 -0.09475 C10 1 0.082401 0.361066 0.688911 11.00000 0.66457 0.36946 = 1.03962 -0.40000 0.73606 -0.36233 S1 5 0.283881 0.062853 0.563317 11.00000 0.33339 0.26782 = 0.46526 -0.14912 0.24914 -0.13399 S2 5 0.415796 0.200645 0.597365 11.00000 0.28170 0.36766 = 0.35639 -0.09019 0.21051 -0.15218 S3 5 0.212955 0.384824 0.720921 11.00000 0.26055 0.15296 = 0.53982 -0.08537 0.12675 -0.02304 S4 5 0.082773 0.240527 0.679830 11.00000 0.27034 0.24844 = 0.69678 -0.07529 0.27897 -0.07320 C11 1 0.127287 -0.120288 0.509275 11.00000 0.21841 0.07570 = 0.27769 0.05361 0.07923 0.02107 C12 1 0.191162 -0.190979 0.505018 11.00000 0.21575 0.13308 = 0.25012 0.01725 0.10430 0.00714 C13 1 0.194585 -0.261077 0.544882 11.00000 0.20165 0.10742 = 0.28509 0.03275 0.14469 0.01924 C14 1 0.259053 -0.320155 0.549864 11.00000 0.21362 0.13118 = 0.26992 0.01827 0.14524 0.01431 PART 1 S5 5 0.138963 -0.276688 0.613445 21.00000 0.21028 0.12754 = 0.27681 0.00804 0.15015 0.01148 C15 1 0.194864 -0.365535 0.660436 21.00000 0.21183 0.13001 = 0.27511 0.01280 0.14737 0.01091 C16 1 0.263778 -0.390181 0.622779 21.00000 0.21291 0.12896 = 0.27270 0.01661 0.14575 0.01305 SAME 0.02 0.04 S5 > C16 PART 2 S5B 5 0.259994 -0.407826 0.608320 -21.00000 0.21416 0.12526 = 0.27118 0.02018 0.14321 0.01368 C15B 1 0.171034 -0.378403 0.633111 -21.00000 0.21269 0.13322 = 0.27543 0.01206 0.14647 0.01221 C16B 1 0.134984 -0.293221 0.597198 -21.00000 0.20902 0.13088 = 0.27596 0.01016 0.15082 0.00905 HKLF 4 REM B20111304HJ01_0m in C2/c REM wR2 = 0.3722, GooF = S = 1.147, Restrained GooF = 1.135 for all data REM R1 = 0.1193 for 1904 Fo > 4sig(Fo) and 0.1766 for all 4317 data REM 286 parameters refined using 95 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 1.786, deepest hole -0.715, 1-sigma level 0.189 Q1 1 0.0711 -0.0722 0.6773 11.00000 0.05 1.79 Q2 1 -0.0230 0.0006 0.6413 11.00000 0.05 1.35 Q3 1 -0.0169 -0.0395 0.5443 11.00000 0.05 1.17 Q4 1 0.4385 0.0312 0.5628 11.00000 0.05 0.57 Q5 1 0.1411 -0.4231 0.6841 11.00000 0.05 0.54 Q6 1 0.2175 0.3687 0.6346 11.00000 0.05 0.52 Q7 1 0.4206 0.3312 0.6173 11.00000 0.05 0.52 Q8 1 0.0764 0.2574 0.5763 11.00000 0.05 0.51 Q9 1 0.4114 0.1608 0.5819 11.00000 0.05 0.45 Q10 1 0.1049 -0.2580 0.4369 11.00000 0.05 0.44 Q11 1 0.3569 0.0978 0.5370 11.00000 0.05 0.43 Q12 1 0.2396 0.1223 0.6160 11.00000 0.05 0.41 REM The information below was added by Olex2. REM REM R1 = 0.1193 for 1904 Fo > 4sig(Fo) and 0.1766 for all 25847 data REM 286 parameters refined using n/a restraints REM Highest difference peak 1.79, deepest hole -0.72 REM Mean Shift 0.017, Max Shift -0.645. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.1766 REM R1_gt = 0.1193 REM wR_ref = 0.3722 REM GOOF = 1.147 REM Shift_max = -0.645 REM Shift_mean = 0.017 REM Reflections_all = 25847 REM Reflections_gt = 1904 REM Parameters = 286 REM Hole = -0.72 REM Peak = 1.79 REM Flack = n/a