# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5wq
_database_code_depnum_ccdc_archive 'CCDC 2155824'
loop_
_audit_author_name
_audit_author_address
'Wang Qiang'
;Sichuan Normal University
China
;
_audit_update_record             
;
2022-03-02 deposited with the CCDC.	2022-05-30 downloaded from the CCDC.
;
_audit_creation_date             2022-03-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        KLi2CO3F
_chemical_formula_moiety         'C1 F1 K1 Li2 O3'
_chemical_formula_sum            'C F K Li2 O3'
_chemical_formula_weight         131.99
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           182
_space_group_name_H-M_alt        'P 63 2 2'
_space_group_name_Hall           'P 6c 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'

_cell_length_a                   4.8222(8)
_cell_length_b                   4.8222(8)
_cell_length_c                   10.0337(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     202.06(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    406
_cell_measurement_temperature    299.05(10)
_cell_measurement_theta_max      29.2540
_cell_measurement_theta_min      4.8740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.203
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.59a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.169
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             128
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.861
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            727
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.828
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.242
_diffrn_reflns_theta_min         4.062
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.05(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  39.00   0.50    2.48    --    4.56  36.00 175.00   88
  2  ω     43.00  69.00   0.50    2.48    --    4.56  36.00 175.00   52
  3  ω    -20.00  16.00   0.50    2.48    --   -5.65 -99.00   0.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0765538000
_diffrn_orient_matrix_UB_12      0.0927374000
_diffrn_orient_matrix_UB_13      -0.0042779000
_diffrn_orient_matrix_UB_21      0.1328602000
_diffrn_orient_matrix_UB_22      0.1291124000
_diffrn_orient_matrix_UB_23      0.0320620000
_diffrn_orient_matrix_UB_31      0.0730062000
_diffrn_orient_matrix_UB_32      0.0595061000
_diffrn_orient_matrix_UB_33      -0.0628882000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.272
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.725
_reflns_number_gt                150
_reflns_number_total             173
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 
;
 Flack x determined using 31 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         173
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0223
_refine_ls_restrained_S_all      1.159
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0259P)²+0.0407P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0552
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.3333 0.6667 0.2500 0.0274(3) Uani 1 6 d S T P . .
F2 F 0.6667 0.3333 0.2500 0.0341(7) Uani 1 6 d S T P . .
O3 O 0.2653(3) 0.2653(3) 0.5000 0.0241(5) Uani 1 2 d S T P . .
C4 C 0.0000 0.0000 0.5000 0.0133(7) Uani 1 6 d S T P . .
Li5 Li 0.6667 0.3333 0.4297(4) 0.0165(9) Uani 1 3 d S T P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
K1 0.0286(4) 0.0286(4) 0.0251(5) 0.000 0.000 0.0143(2)
F2 0.0431(11) 0.0431(11) 0.0160(12) 0.000 0.000 0.0216(6)
O3 0.0120(7) 0.0120(7) 0.0454(11) -0.0030(5) 0.0030(5) 0.0039(9)
C4 0.0116(11) 0.0116(11) 0.0168(16) 0.000 0.000 0.0058(5)
Li5 0.0152(14) 0.0152(14) 0.019(2) 0.000 0.000 0.0076(7)

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 F2 2.7841(5) 1_565 ?
K1 F2 2.7841(5) 1_455 ?
K1 F2 2.7841(5) . ?
K1 O3 3.0841(7) . ?
K1 O3 3.0841(7) 3_565 ?
K1 O3 3.0841(7) 6_554 ?
K1 O3 3.0841(7) 2_665 ?
K1 O3 3.0841(7) 4_664 ?
K1 O3 3.0841(7) 5_564 ?
K1 Li5 3.214(4) 7_556 ?
K1 Li5 3.317(2) 10_565 ?
K1 Li5 3.214(4) 4_664 ?
F2 K1 2.7841(5) 1_545 ?
F2 K1 2.7841(5) 1_655 ?
F2 Li5 1.803(4) . ?
F2 Li5 1.803(4) 10_665 ?
O3 K1 3.0841(7) 4_665 ?
O3 C4 1.2791(16) . ?
O3 Li5 1.9280(18) . ?
O3 Li5 1.9281(18) 7_556 ?
C4 O3 1.2791(16) 3 ?
C4 O3 1.2791(16) 2 ?
Li5 K1 3.214(4) 4_665 ?
Li5 K1 3.317(2) 1_655 ?
Li5 K1 3.317(2) 1_545 ?
Li5 O3 1.9280(18) 3_665 ?
Li5 O3 1.9280(18) 2_655 ?
Li5 Li5 3.121(4) 7_546 ?
Li5 Li5 3.121(4) 7_656 ?
Li5 Li5 3.121(4) 7_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F2 K1 F2 120.0 1_565 1_455 ?
F2 K1 F2 120.0 1_565 . ?
F2 K1 F2 120.0 1_455 . ?
F2 K1 O3 84.71(3) . 2_665 ?
F2 K1 O3 84.71(3) . 6_554 ?
F2 K1 O3 122.93(2) . 3_565 ?
F2 K1 O3 63.168(7) 1_565 2_665 ?
F2 K1 O3 84.71(3) 1_565 3_565 ?
F2 K1 O3 122.93(2) 1_565 6_554 ?
F2 K1 O3 63.168(7) 1_455 6_554 ?
F2 K1 O3 122.93(2) . 5_564 ?
F2 K1 O3 63.168(7) . 4_664 ?
F2 K1 O3 63.169(8) 1_455 3_565 ?
F2 K1 O3 63.169(8) 1_565 5_564 ?
F2 K1 O3 122.93(3) 1_565 . ?
F2 K1 O3 122.93(2) 1_455 2_665 ?
F2 K1 O3 63.168(7) . . ?
F2 K1 O3 84.71(3) 1_455 . ?
F2 K1 O3 84.71(3) 1_565 4_664 ?
F2 K1 O3 84.71(3) 1_455 5_564 ?
F2 K1 O3 122.93(2) 1_455 4_664 ?
F2 K1 Li5 114.816(18) . 10_565 ?
F2 K1 Li5 90.0 . 7_556 ?
F2 K1 Li5 90.0 1_455 4_664 ?
F2 K1 Li5 114.816(18) 1_565 10_565 ?
F2 K1 Li5 90.0 1_565 4_664 ?
F2 K1 Li5 90.000(1) 1_565 7_556 ?
F2 K1 Li5 90.0 . 4_664 ?
F2 K1 Li5 90.0 1_455 7_556 ?
F2 K1 Li5 32.92(6) 1_455 10_565 ?
O3 K1 O3 60.51(3) 3_565 2_665 ?
O3 K1 O3 60.51(3) 6_554 4_664 ?
O3 K1 O3 60.51(3) 5_564 4_664 ?
O3 K1 O3 114.15(5) 5_564 3_565 ?
O3 K1 O3 126.337(15) 3_565 6_554 ?
O3 K1 O3 169.42(5) 6_554 2_665 ?
O3 K1 O3 114.15(5) 6_554 . ?
O3 K1 O3 60.51(3) 2_665 . ?
O3 K1 O3 169.42(5) 3_565 4_664 ?
O3 K1 O3 126.337(14) 4_664 . ?
O3 K1 O3 114.15(5) 2_665 4_664 ?
O3 K1 O3 60.51(3) 5_564 6_554 ?
O3 K1 O3 126.337(15) 5_564 2_665 ?
O3 K1 O3 60.51(3) 3_565 . ?
O3 K1 O3 169.42(5) 5_564 . ?
O3 K1 Li5 144.424(17) 5_564 7_556 ?
O3 K1 Li5 35.575(17) 5_564 4_664 ?
O3 K1 Li5 90.81(6) 4_664 10_565 ?
O3 K1 Li5 144.425(17) 2_665 4_664 ?
O3 K1 Li5 144.424(17) 3_565 4_664 ?
O3 K1 Li5 35.575(17) 2_665 7_556 ?
O3 K1 Li5 35.575(17) 6_554 4_664 ?
O3 K1 Li5 58.71(5) 5_564 10_565 ?
O3 K1 Li5 153.94(6) 2_665 10_565 ?
O3 K1 Li5 144.425(17) . 4_664 ?
O3 K1 Li5 35.575(17) 3_565 7_556 ?
O3 K1 Li5 111.39(5) . 10_565 ?
O3 K1 Li5 144.425(17) 6_554 7_556 ?
O3 K1 Li5 35.576(17) . 7_556 ?
O3 K1 Li5 34.82(5) 6_554 10_565 ?
O3 K1 Li5 144.425(17) 4_664 7_556 ?
O3 K1 Li5 35.575(17) 4_664 4_664 ?
O3 K1 Li5 93.62(6) 3_565 10_565 ?
Li5 K1 Li5 122.92(6) 7_556 10_565 ?
Li5 K1 Li5 180.0 7_556 4_664 ?
Li5 K1 Li5 57.08(6) 4_664 10_565 ?
K1 F2 K1 120.0 1_655 . ?
K1 F2 K1 120.0 1_545 . ?
K1 F2 K1 120.0 1_655 1_545 ?
Li5 F2 K1 90.0 10_665 1_545 ?
Li5 F2 K1 90.0 . 1_545 ?
Li5 F2 K1 90.0 10_665 1_655 ?
Li5 F2 K1 90.0 10_665 . ?
Li5 F2 K1 90.0 . . ?
Li5 F2 K1 90.0 . 1_655 ?
Li5 F2 Li5 180.0 10_665 . ?
K1 O3 K1 136.93(6) . 4_665 ?
C4 O3 K1 111.53(3) . . ?
C4 O3 K1 111.53(3) . 4_665 ?
C4 O3 Li5 125.95(5) . 7_556 ?
C4 O3 Li5 125.95(5) . . ?
Li5 O3 K1 75.90(12) . 4_665 ?
Li5 O3 K1 79.20(10) . . ?
Li5 O3 K1 75.90(12) 7_556 . ?
Li5 O3 K1 79.20(10) 7_556 4_665 ?
Li5 O3 Li5 108.09(10) . 7_556 ?
O3 C4 O3 120.000(1) 3 2 ?
O3 C4 O3 120.0 . 3 ?
O3 C4 O3 120.0 . 2 ?
K1 Li5 K1 93.26(8) 1_545 1_655 ?
K1 Li5 K1 93.26(8) 1_545 . ?
K1 Li5 K1 122.92(6) 4_665 . ?
K1 Li5 K1 122.92(6) 4_665 1_655 ?
K1 Li5 K1 93.26(8) 1_655 . ?
K1 Li5 K1 122.92(6) 4_665 1_545 ?
F2 Li5 K1 180.0 . 4_665 ?
F2 Li5 K1 57.08(6) . 1_655 ?
F2 Li5 K1 57.08(6) . . ?
F2 Li5 K1 57.08(6) . 1_545 ?
F2 Li5 O3 111.47(11) . 3_665 ?
F2 Li5 O3 111.47(11) . 2_655 ?
F2 Li5 O3 111.47(11) . . ?
F2 Li5 Li5 116.88(13) . 7_656 ?
F2 Li5 Li5 116.88(13) . 7_556 ?
F2 Li5 Li5 116.88(13) . 7_546 ?
O3 Li5 K1 65.98(5) . . ?
O3 Li5 K1 65.98(5) 2_655 1_545 ?
O3 Li5 K1 158.25(10) 3_665 1_545 ?
O3 Li5 K1 65.98(5) 3_665 1_655 ?
O3 Li5 K1 68.53(11) . 4_665 ?
O3 Li5 K1 94.31(6) 2_655 1_655 ?
O3 Li5 K1 158.25(10) . 1_655 ?
O3 Li5 K1 68.53(11) 2_655 4_665 ?
O3 Li5 K1 68.53(11) 3_665 4_665 ?
O3 Li5 K1 94.31(6) . 1_545 ?
O3 Li5 K1 94.31(5) 3_665 . ?
O3 Li5 K1 158.25(10) 2_655 . ?
O3 Li5 O3 107.40(12) 3_665 . ?
O3 Li5 O3 107.40(12) 2_655 3_665 ?
O3 Li5 O3 107.40(12) 2_655 . ?
O3 Li5 Li5 35.95(5) 3_665 7_656 ?
O3 Li5 Li5 127.6(2) . 7_656 ?
O3 Li5 Li5 35.95(5) . 7_556 ?
O3 Li5 Li5 35.95(5) 2_655 7_546 ?
O3 Li5 Li5 72.72(9) . 7_546 ?
O3 Li5 Li5 127.6(2) 3_665 7_546 ?
O3 Li5 Li5 127.6(2) 2_655 7_556 ?
O3 Li5 Li5 72.72(9) 2_655 7_656 ?
O3 Li5 Li5 72.72(8) 3_665 7_556 ?
Li5 Li5 K1 59.81(8) 7_656 1_655 ?
Li5 Li5 K1 128.32(4) 7_656 1_545 ?
Li5 Li5 K1 63.12(13) 7_656 4_665 ?
Li5 Li5 K1 128.32(4) 7_556 1_545 ?
Li5 Li5 K1 63.12(13) 7_546 4_665 ?
Li5 Li5 K1 128.32(4) 7_546 1_655 ?
Li5 Li5 K1 63.12(13) 7_556 4_665 ?
Li5 Li5 K1 59.81(7) 7_556 . ?
Li5 Li5 K1 128.32(4) 7_546 . ?
Li5 Li5 K1 128.32(4) 7_556 1_655 ?
Li5 Li5 K1 59.81(7) 7_546 1_545 ?
Li5 Li5 K1 128.32(4) 7_656 . ?
Li5 Li5 Li5 101.14(16) 7_656 7_556 ?
Li5 Li5 Li5 101.14(16) 7_546 7_556 ?
Li5 Li5 Li5 101.14(16) 7_656 7_546 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1 F2 Li5 K1 -120.0 . . . 1_655 ?
K1 F2 Li5 K1 120.0 1_545 . . 1_655 ?
K1 F2 Li5 K1 120.000(0) . . . 1_545 ?
K1 F2 Li5 K1 -120.000(0) 1_545 . . . ?
K1 F2 Li5 K1 120.000(0) 1_655 . . . ?
K1 F2 Li5 O3 159.12(4) . . . 2_655 ?
K1 F2 Li5 O3 159.12(4) 1_545 . . 3_665 ?
K1 F2 Li5 O3 -80.88(4) . . . 3_665 ?
K1 F2 Li5 O3 39.12(4) 1_545 . . 2_655 ?
K1 F2 Li5 O3 -80.88(4) 1_655 . . 2_655 ?
K1 F2 Li5 O3 39.12(4) 1_655 . . 3_665 ?
K1 F2 Li5 O3 159.12(4) 1_655 . . . ?
K1 F2 Li5 O3 39.12(4) . . . . ?
K1 F2 Li5 O3 -80.88(4) 1_545 . . . ?
K1 F2 Li5 Li5 -120.001(1) 1_655 . . 7_546 ?
K1 F2 Li5 Li5 120.000(0) . . . 7_546 ?
K1 F2 Li5 Li5 -120.000(1) 1_545 . . 7_556 ?
K1 F2 Li5 Li5 -120.000(0) . . . 7_656 ?
K1 F2 Li5 Li5 0.000(1) . . . 7_556 ?
K1 F2 Li5 Li5 0.000(0) 1_655 . . 7_656 ?
K1 F2 Li5 Li5 0.000(0) 1_545 . . 7_546 ?
K1 F2 Li5 Li5 120.001(0) 1_545 . . 7_656 ?
Li5 O3 C4 O3 -153.12(13) 7_556 . . 3 ?
Li5 O3 C4 O3 26.88(13) 7_556 . . 2 ?
Li5 O3 C4 O3 26.88(13) . . . 3 ?
Li5 O3 C4 O3 -153.12(13) . . . 2 ?

_shelx_res_file                  
;
    5wq.res created by SHELXL-2014/7

TITL 5wq_a.res in P6(3)22
REM Old TITL 5wq_a.res in P6(3)22
REM SHELXT solution in P6(3)22
REM R1 0.092, Rweak 0.012, Alpha 0.019, Orientation as input
REM Flack x = -0.002 ( 0.071 ) from Parsons' quotients
REM Formula found by SHELXT: C F3 K Li2 O
CELL 0.71073 4.8222 4.8222 10.0337 90 90 120
ZERR 2 0.0008 0.0008 0.0016 0 0 0
LATT -1
SYMM -Y,+X-Y,+Z
SYMM +Y-X,-X,+Z
SYMM -X,-Y,0.5+Z
SYMM +Y,-X+Y,0.5+Z
SYMM -Y+X,+X,0.5+Z
SYMM +Y,+X,-Z
SYMM -Y+X,-Y,-Z
SYMM -X,-X+Y,-Z
SYMM -Y,-X,0.5-Z
SYMM +Y-X,+Y,0.5-Z
SYMM +X,+X-Y,0.5-Z
SFAC C F K Li O
UNIT 2 2 2 4 6

L.S. 4 0 0
PLAN  5
CONF
list 4
MORE -1
fmap 2 53
acta
REM <olex2.extras>
REM <HklSrc "%.\\5wq.hkl">
REM </olex2.extras>

WGHT    0.025900    0.040700
FVAR       1.34429
K1    3    0.333333    0.666667    0.250000    10.16667    0.02864    0.02864 =
         0.02506    0.00000    0.00000    0.01432
F2    2    0.666667    0.333333    0.250000    10.16667    0.04311    0.04311 =
         0.01604    0.00000    0.00000    0.02156
O3    5    0.265252    0.265252    0.500000    10.50000    0.01203    0.01203 =
         0.04539   -0.00302    0.00302    0.00385
C4    1    0.000000    0.000000    0.500000    10.16667    0.01158    0.01158 =
         0.01680    0.00000    0.00000    0.00579
LI5   4    0.666667    0.333333    0.429663    10.33333    0.01521    0.01521 =
         0.01915    0.00000    0.00000    0.00760
HKLF 4

REM  5wq_a.res in P6(3)22
REM R1 =  0.0223 for     150 Fo > 4sig(Fo)  and  0.0272 for all     173 data
REM     15 parameters refined using      0 restraints

END

WGHT      0.0259      0.0407

REM Highest difference peak  0.230,  deepest hole -0.181,  1-sigma level  0.052
Q1    1   0.0000  0.0000  0.7500  10.16667  0.05    0.20
Q2    1   0.3996  0.2495  0.4890  11.00000  0.05    0.20
Q3    1   0.4891  0.2446  0.2500  10.50000  0.05    0.20
Q4    1   0.5481  0.0962  0.2500  10.50000  0.05    0.13
Q5    1   0.6923  0.4123  0.3361  11.00000  0.05    0.11
;
_shelx_res_checksum              83644
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.306
_oxdiff_exptl_absorpt_empirical_full_min 0.836
