TITL ek002s_a.res in P3(1)21 ek002s.res created by SHELXL-2016/6 at 19:37:10 on 19-Feb-2020 REM Old TITL EK002S in P3(2)21 REM SHELXT solution in P3(1)21 REM R1 0.102, Rweak 0.038, Alpha 0.008, Orientation as input REM Flack x = 0.485 ( 0.004 ) from Parsons' quotients REM Formula found by SHELXT: C6 N4 O4 Zn CELL 0.7293 21.6453 21.6453 6.8099 90 90 120 ZERR 3 0.0009 0.0009 0.0003 0 0 0 LATT -1 SYMM -Y,+X-Y,0.333+Z SYMM +Y-X,-X,0.667+Z SYMM +Y,+X,-Z SYMM -Y+X,-Y,0.667-Z SYMM -X,-X+Y,0.333-Z SFAC C H N O Zn DISP C 0.003 0.002 11.9 DISP H 0 0 0.7 DISP N 0.006 0.004 20.6 DISP O 0.011 0.006 34.2 DISP Zn 0.276 1.505 6286.1 UNIT 53.42 51 8.54 18 6 L.S. 99 PLAN 40 SIZE 0.025 0.025 0.053 TEMP -173.15 HTAB N1 N2 HTAB BOND $H list 4 fmap 2 acta TWIN -1 0 0 0 -1 0 0 0 -1 2 OMIT 0 2 0 OMIT 2 3 0 OMIT 0 3 1 OMIT -2 5 0 OMIT -1 6 0 OMIT 1 5 0 OMIT 0 1 1 OMIT -3 6 0 OMIT -6 6 1 OMIT 0 7 0 OMIT 3 3 0 OMIT 0 1 0 REM REM REM WGHT 0.066500 1.489900 BASF 0.48694 FVAR 0.43396 ZN1 5 0.326953 0.605984 0.517324 11.00000 0.01593 0.01779 = 0.00813 -0.00031 0.00037 0.00957 O1 4 0.413311 0.651194 -0.299563 11.00000 0.02132 0.02353 = 0.00852 0.00103 -0.00077 0.01558 O2 4 0.350823 0.637553 0.059847 11.00000 0.01884 0.01954 = 0.00994 0.00269 0.00294 0.01334 O3 4 0.375241 0.582729 0.295605 11.00000 0.03033 0.03038 = 0.00781 0.00168 0.00168 0.02236 N1 3 0.283798 0.500723 0.628835 11.00000 0.04937 0.02478 = 0.03340 0.01173 0.00648 0.01547 PART 1 AFIX 23 H1A 2 0.255998 0.470854 0.531756 10.42300 -1.20000 H1B 2 0.321180 0.493004 0.643731 10.42300 -1.20000 AFIX 0 PART 0 C1 1 0.440782 0.615380 -0.212022 11.00000 0.02117 0.02409 = 0.00981 -0.00042 -0.00082 0.01550 C2 1 0.429571 0.594294 -0.011511 11.00000 0.02429 0.02659 = 0.00952 0.00064 -0.00014 0.01840 C3 1 0.463635 0.559675 0.065685 11.00000 0.03454 0.03114 = 0.00790 0.00060 -0.00020 0.02518 AFIX 43 H3 2 0.456119 0.546162 0.200115 11.00000 -1.20000 AFIX 0 C4 1 0.508066 0.543872 -0.043810 11.00000 0.03728 0.03951 = 0.00854 0.00104 0.00011 0.03155 C5 1 0.517159 0.563458 -0.241506 11.00000 0.04469 0.05062 = 0.01105 0.00101 0.00408 0.03937 AFIX 43 H5 2 0.546431 0.552670 -0.321741 11.00000 -1.20000 AFIX 0 C6 1 0.484307 0.598351 -0.323087 11.00000 0.03977 0.04204 = 0.00709 0.00471 0.00353 0.03084 AFIX 43 H6 2 0.491647 0.610978 -0.458151 11.00000 -1.20000 AFIX 0 C7 1 0.382002 0.605885 0.123385 11.00000 0.01908 0.01935 = 0.00854 0.00074 0.00101 0.01265 PART 1 N2 3 0.339912 0.414900 0.778926 10.42300 0.04001 0.03624 = 0.07447 0.01075 -0.00221 0.01632 AFIX 23 H2A 2 0.343324 0.452696 0.711031 10.21200 -1.20000 H2B 2 0.383983 0.428526 0.828175 10.21200 -1.20000 AFIX 0 C8 1 0.242096 0.475921 0.809053 10.42300 0.03153 0.01404 = 0.01048 0.00899 0.00988 0.00942 AFIX 23 H8A 2 0.197412 0.477168 0.789467 10.42300 -1.20000 H8B 2 0.269205 0.510335 0.914741 10.42300 -1.20000 AFIX 0 C9 1 0.222447 0.401885 0.880241 10.42300 0.05652 0.02045 = 0.03021 0.01457 0.01765 0.01656 AFIX 23 H9A 2 0.199490 0.367118 0.772251 10.42300 -1.20000 H9B 2 0.187879 0.387836 0.989670 10.42300 -1.20000 AFIX 0 C10 1 0.289911 0.400443 0.950891 10.42300 0.05253 0.05580 = 0.05139 0.01959 0.00851 0.02669 AFIX 23 H10A 2 0.314528 0.437113 1.053588 10.42300 -1.20000 H10B 2 0.275884 0.353224 1.008445 10.42300 -1.20000 AFIX 0 C11 1 0.322531 0.359464 0.645237 10.42300 0.04954 0.04984 = 0.04387 0.00872 0.00201 0.02169 AFIX 23 H11A 2 0.277586 0.347791 0.577051 10.42300 -1.20000 H11B 2 0.314799 0.316395 0.717031 10.42300 -1.20000 AFIX 0 C12 1 0.379465 0.379465 0.500000 10.21150 0.04593 0.04593 = 0.04822 -0.00317 0.00317 0.03306 AFIX 23 H12B 2 0.388823 0.423839 0.432534 10.42300 -1.20000 H12A 2 0.423837 0.388819 0.567470 10.42300 -1.20000 AFIX 0 HKLF 4 REM ek002s_a.res in P3(1)21 REM R1 = 0.0421 for 5357 Fo > 4sig(Fo) and 0.0455 for all 5660 data REM 160 parameters refined using 0 restraints END WGHT 0.0665 1.4899 REM Instructions for potential hydrogen bonds HTAB N1 N2 HTAB N2 N1 EQIV $5 x, y, z+1 HTAB C8 O2_$5 REM Highest difference peak 0.768, deepest hole -0.572, 1-sigma level 0.112 Q1 1 0.2423 0.4444 0.4784 11.00000 0.05 0.77 Q2 1 0.2388 0.4129 1.1230 11.00000 0.05 0.61 Q3 1 0.1956 0.4216 1.2450 11.00000 0.05 0.57 Q4 1 0.3190 0.3184 0.5528 11.00000 0.05 0.47 Q5 1 0.0336 0.0658 0.5615 11.00000 0.05 0.45 Q6 1 0.3647 0.6075 0.5244 11.00000 0.05 0.45 Q7 1 0.3305 0.5731 0.5375 11.00000 0.05 0.43 Q8 1 0.6985 0.6985 0.0000 10.50000 0.05 0.42 Q9 1 0.1173 0.3824 0.8929 11.00000 0.05 0.42 Q10 1 0.6889 0.7148 -0.1204 11.00000 0.05 0.41 Q11 1 0.1890 0.4101 1.1209 11.00000 0.05 0.41 Q12 1 0.2720 0.4805 0.8080 11.00000 0.05 0.39 Q13 1 0.0651 0.3142 0.5474 11.00000 0.05 0.39 Q14 1 0.0267 0.0267 1.0000 10.50000 0.05 0.39 Q15 1 0.1187 0.3503 0.4276 11.00000 0.05 0.36 Q16 1 0.3221 0.3855 0.4737 11.00000 0.05 0.36 Q17 1 0.0104 0.2982 0.8749 11.00000 0.05 0.36 Q18 1 0.0020 0.0064 0.8903 11.00000 0.05 0.36 Q19 1 0.4598 0.5919 0.0193 11.00000 0.05 0.35 Q20 1 0.2213 0.4803 1.0589 11.00000 0.05 0.35 Q21 1 0.1111 0.3622 1.1922 11.00000 0.05 0.35 Q22 1 0.4352 0.6443 0.1948 11.00000 0.05 0.35 Q23 1 0.7035 0.7024 -0.3323 11.00000 0.05 0.35 Q24 1 0.3472 0.4239 0.4845 11.00000 0.05 0.35 Q25 1 0.1288 0.3812 0.5007 11.00000 0.05 0.34 Q26 1 0.6932 0.7308 -0.2207 11.00000 0.05 0.34 Q27 1 0.3620 0.3607 0.8167 11.00000 0.05 0.34 Q28 1 0.3936 0.3802 0.3485 11.00000 0.05 0.34 Q29 1 0.0404 0.3301 0.7911 11.00000 0.05 0.34 Q30 1 0.4310 0.3951 0.4563 11.00000 0.05 0.33 Q31 1 0.3380 0.6457 0.5356 11.00000 0.05 0.33 Q32 1 0.1416 0.3805 0.7762 11.00000 0.05 0.33 Q33 1 0.3805 0.3584 0.6679 11.00000 0.05 0.33 Q34 1 0.3778 0.3651 0.4132 11.00000 0.05 0.32 Q35 1 0.4139 0.4139 0.5000 10.50000 0.05 0.32 Q36 1 0.1509 0.3906 1.0703 11.00000 0.05 0.32 Q37 1 0.0902 0.3523 0.4137 11.00000 0.05 0.32 Q38 1 0.0471 0.3060 1.2502 11.00000 0.05 0.32 Q39 1 0.2471 0.4794 0.7293 11.00000 0.05 0.31 Q40 1 0.2146 0.4460 0.6158 11.00000 0.05 0.31 REM The information below was added by Olex2. REM REM R1 = 0.0421 for 5357 Fo > 4sig(Fo) and 0.0455 for all 59336 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.77, deepest hole -0.57 REM Mean Shift 0, Max Shift 0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0455 REM R1_gt = 0.0421 REM wR_ref = 0.1199 REM GOOF = 1.161 REM Shift_max = 0.001 REM Shift_mean = 0 REM Reflections_all = 59336 REM Reflections_gt = 5357 REM Parameters = n/a REM Hole = -0.57 REM Peak = 0.77 REM Flack = n/a