# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_K(GaF2)3(SeO3)2
_database_code_depnum_ccdc_archive 'CCDC 2026259'
loop_
_audit_author_name
_audit_author_address
'Kang Min Ok'
;Sogang University
South Korea
;
_audit_update_record             
;
2020-08-31 deposited with the CCDC.	2020-09-28 downloaded from the CCDC.
;
#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'F6 Ga3 O6 Se2, K'
_chemical_formula_sum            'F6 Ga3 K O6 Se2'
_chemical_formula_weight         616.18

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 m '
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_Int_Tables_number      166
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'

_cell_length_a                   7.18520(10)
_cell_length_b                   7.18520(10)
_cell_length_c                   17.6993(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     791.34(5)
_cell_formula_units_Z            3
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    8105
_cell_measurement_theta_min      3.45
_cell_measurement_theta_max      28.3
_cell_measurement_wavelength     0.71076

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       Plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.022
_exptl_crystal_density_diffrn    3.879
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             846

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    15.003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        SADABS-2016/2 - Bruker AXS area detector scaling and absorption correcti
;
_exptl_absorpt_correction_T_min  0.372
_exptl_absorpt_correction_T_max  0.746
_shelx_estimated_absorpt_T_min   0.155
_shelx_estimated_absorpt_T_max   0.734

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector                 'PHOTON II CPAD detector'
_diffrn_orient_matrix_type       'x-axis to radiation source'
_diffrn_orient_matrix_ub_11      -0.152112
_diffrn_orient_matrix_ub_12      -0.073508
_diffrn_orient_matrix_ub_13      0.021176
_diffrn_orient_matrix_ub_21      -0.026464
_diffrn_orient_matrix_ub_22      0.102669
_diffrn_orient_matrix_ub_23      -0.038307
_diffrn_orient_matrix_ub_31      -0.071997
_diffrn_orient_matrix_ub_32      -0.150484
_diffrn_orient_matrix_ub_33      -0.163749
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0142
_diffrn_reflns_number            9010
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.453
_diffrn_reflns_theta_max         28.314
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.986
_reflns_Friedel_coverage         0
_reflns_number_total             275
_reflns_number_gt                275
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3 software'
_computing_cell_refinement       'SAINT V8.38A integration software'
_computing_data_reduction        'Bruker APEX3 software'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   direct

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0455P)²+9.8322P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_number_reflns         275
_refine_ls_number_parameters     23
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.031
_refine_ls_R_factor_gt           0.031
_refine_ls_wR_factor_ref         0.0904
_refine_ls_wR_factor_gt          0.0904
_refine_ls_goodness_of_fit_ref   1.304
_refine_ls_restrained_S_all      1.304
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.458
_refine_diff_density_min         -1.508
_refine_diff_density_rms         0.251

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Se1 Se 0.333333 0.666667 0.47647(6) 0.0120(3) Uani 1 6 d S T P . .
Ga1 Ga 0.166667 0.333333 0.333333 0.0084(3) Uani 1 4 d S T P . .
K1 K 0.333333 0.666667 0.166667 0.0148(7) Uani 1 12 d S T P . .
F1 F 0.4578(4) 0.5422(4) 0.3069(2) 0.0139(8) Uani 1 2 d S T P . .
O1 O 0.2096(4) 0.4191(8) 0.4373(2) 0.0148(9) Uani 1 2 d S T P . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Se1 O1 1.689(5) 3_565 ?
Se1 O1 1.689(5) 2_665 ?
Se1 O1 1.689(5) . ?
Ga1 O1 1.916(4) . ?
Ga1 O1 1.916(4) 31 ?
Ga1 F1 1.9257(14) 31 ?
Ga1 F1 1.9257(14) . ?
Ga1 F1 1.9258(14) 3_565 ?
Ga1 F1 1.9258(14) 33_545 ?
Ga1 K1 3.60612(11) . ?
Ga1 K1 3.60611(10) 7_445 ?
K1 O1 2.834(5) 33 ?
K1 O1 2.834(5) 32 ?
K1 O1 2.834(5) 31 ?
K1 O1 2.834(5) 14_554 ?
K1 O1 2.834(5) 13_554 ?
K1 O1 2.835(5) 15_554 ?
K1 F1 2.926(4) 25_565 ?
K1 F1 2.926(4) 26_455 ?
K1 F1 2.926(4) 27 ?
K1 F1 2.926(4) . ?
K1 F1 2.926(4) 2_665 ?
K1 F1 2.926(4) 3_565 ?

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
O1 Se1 O1 104.31(18) 3_565 2_665 ?
O1 Se1 O1 104.31(18) 3_565 . ?
O1 Se1 O1 104.31(18) 2_665 . ?
O1 Ga1 O1 180 . 31 ?
O1 Ga1 F1 87.40(16) . 31 ?
O1 Ga1 F1 92.60(16) 31 31 ?
O1 Ga1 F1 92.60(16) . . ?
O1 Ga1 F1 87.40(16) 31 . ?
F1 Ga1 F1 180 31 . ?
O1 Ga1 F1 92.60(16) . 3_565 ?
O1 Ga1 F1 87.40(16) 31 3_565 ?
F1 Ga1 F1 91.7(3) 31 3_565 ?
F1 Ga1 F1 88.3(3) . 3_565 ?
O1 Ga1 F1 87.40(16) . 33_545 ?
O1 Ga1 F1 92.60(16) 31 33_545 ?
F1 Ga1 F1 88.3(3) 31 33_545 ?
F1 Ga1 F1 91.6(3) . 33_545 ?
F1 Ga1 F1 180 3_565 33_545 ?
O1 Ga1 K1 128.71(15) . . ?
O1 Ga1 K1 51.29(15) 31 . ?
F1 Ga1 K1 125.94(12) 31 . ?
F1 Ga1 K1 54.06(12) . . ?
F1 Ga1 K1 54.06(12) 3_565 . ?
F1 Ga1 K1 125.94(12) 33_545 . ?
O1 Ga1 K1 51.29(15) . 7_445 ?
O1 Ga1 K1 128.71(15) 31 7_445 ?
F1 Ga1 K1 54.06(12) 31 7_445 ?
F1 Ga1 K1 125.94(12) . 7_445 ?
F1 Ga1 K1 125.94(12) 3_565 7_445 ?
F1 Ga1 K1 54.06(12) 33_545 7_445 ?
K1 Ga1 K1 180 . 7_445 ?
O1 K1 O1 105.66(10) 33 32 ?
O1 K1 O1 105.66(10) 33 31 ?
O1 K1 O1 105.66(10) 32 31 ?
O1 K1 O1 74.34(10) 33 14_554 ?
O1 K1 O1 180 32 14_554 ?
O1 K1 O1 74.34(10) 31 14_554 ?
O1 K1 O1 74.34(10) 33 13_554 ?
O1 K1 O1 74.34(10) 32 13_554 ?
O1 K1 O1 180 31 13_554 ?
O1 K1 O1 105.66(10) 14_554 13_554 ?
O1 K1 O1 180 33 15_554 ?
O1 K1 O1 74.34(10) 32 15_554 ?
O1 K1 O1 74.34(10) 31 15_554 ?
O1 K1 O1 105.66(10) 14_554 15_554 ?
O1 K1 O1 105.66(10) 13_554 15_554 ?
O1 K1 F1 81.08(12) 33 25_565 ?
O1 K1 F1 125.16(8) 32 25_565 ?
O1 K1 F1 125.16(8) 31 25_565 ?
O1 K1 F1 54.84(8) 14_554 25_565 ?
O1 K1 F1 54.84(8) 13_554 25_565 ?
O1 K1 F1 98.92(12) 15_554 25_565 ?
O1 K1 F1 125.16(8) 33 26_455 ?
O1 K1 F1 125.16(8) 32 26_455 ?
O1 K1 F1 81.08(12) 31 26_455 ?
O1 K1 F1 54.84(8) 14_554 26_455 ?
O1 K1 F1 98.92(12) 13_554 26_455 ?
O1 K1 F1 54.84(8) 15_554 26_455 ?
F1 K1 F1 54.60(13) 25_565 26_455 ?
O1 K1 F1 125.16(8) 33 27 ?
O1 K1 F1 81.08(12) 32 27 ?
O1 K1 F1 125.16(8) 31 27 ?
O1 K1 F1 98.92(12) 14_554 27 ?
O1 K1 F1 54.84(8) 13_554 27 ?
O1 K1 F1 54.84(8) 15_554 27 ?
F1 K1 F1 54.60(13) 25_565 27 ?
F1 K1 F1 54.60(13) 26_455 27 ?
O1 K1 F1 98.92(12) 33 . ?
O1 K1 F1 54.84(8) 32 . ?
O1 K1 F1 54.84(8) 31 . ?
O1 K1 F1 125.16(8) 14_554 . ?
O1 K1 F1 125.16(8) 13_554 . ?
O1 K1 F1 81.08(12) 15_554 . ?
F1 K1 F1 180.00(9) 25_565 . ?
F1 K1 F1 125.40(13) 26_455 . ?
F1 K1 F1 125.40(13) 27 . ?
O1 K1 F1 54.84(8) 33 2_665 ?
O1 K1 F1 54.84(8) 32 2_665 ?
O1 K1 F1 98.92(12) 31 2_665 ?
O1 K1 F1 125.16(8) 14_554 2_665 ?
O1 K1 F1 81.08(12) 13_554 2_665 ?
O1 K1 F1 125.16(8) 15_554 2_665 ?
F1 K1 F1 125.40(13) 25_565 2_665 ?
F1 K1 F1 180.00(8) 26_455 2_665 ?
F1 K1 F1 125.40(13) 27 2_665 ?
F1 K1 F1 54.60(13) . 2_665 ?
O1 K1 F1 54.84(8) 33 3_565 ?
O1 K1 F1 98.92(12) 32 3_565 ?
O1 K1 F1 54.84(8) 31 3_565 ?
O1 K1 F1 81.08(12) 14_554 3_565 ?
O1 K1 F1 125.16(8) 13_554 3_565 ?
O1 K1 F1 125.16(8) 15_554 3_565 ?
F1 K1 F1 125.40(13) 25_565 3_565 ?
F1 K1 F1 125.40(13) 26_455 3_565 ?
F1 K1 F1 180.00(17) 27 3_565 ?
F1 K1 F1 54.60(13) . 3_565 ?
F1 K1 F1 54.60(13) 2_665 3_565 ?
Ga1 F1 Ga1 137.7(2) . 2_665 ?
Ga1 F1 K1 93.74(13) . . ?
Ga1 F1 K1 93.74(13) 2_665 . ?
Se1 O1 Ga1 130.4(3) . . ?
Se1 O1 K1 132.7(2) . 7_445 ?
Ga1 O1 K1 96.88(19) . 7_445 ?

####################################################################### 
# 
# 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_(NH4)(GaF2)3(SeO3)2
_database_code_depnum_ccdc_archive 'CCDC 2026260'
loop_
_audit_author_name
_audit_author_address
'Kang Min Ok'
;Sogang University
South Korea
;
_audit_update_record             
;
2020-08-31 deposited with the CCDC.	2020-09-28 downloaded from the CCDC.
;
#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'F6 Ga3 O6 Se2, H4 N'
_chemical_formula_sum            'F6 Ga3 H4 N O6 Se2'
_chemical_formula_weight         595.12
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63 m c'
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_Int_Tables_number      186
loop_
_symmetry_equiv_pos_as_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                   7.1583(10)
_cell_length_b                   7.1583(10)
_cell_length_c                   11.793(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     523.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    101(2)
_cell_measurement_reflns_used    9858
_cell_measurement_theta_min      3.28
_cell_measurement_theta_max      28.31
_cell_measurement_wavelength     0.71076

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       Plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.032
_exptl_crystal_density_diffrn    3.777
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             548

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    14.731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        SADABS-2016/2 - Bruker AXS area detector scaling and absorption correcti
;
_exptl_absorpt_correction_T_min  0.355
_exptl_absorpt_correction_T_max  0.746
_shelx_estimated_absorpt_T_min   0.103
_shelx_estimated_absorpt_T_max   0.65

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      101(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector                 'PHOTON II CPAD detector'
_diffrn_orient_matrix_type       'x-axis to radiation source'
_diffrn_orient_matrix_ub_11      -0.083421
_diffrn_orient_matrix_ub_12      0.158182
_diffrn_orient_matrix_ub_13      -0.016355
_diffrn_orient_matrix_ub_21      -0.102461
_diffrn_orient_matrix_ub_22      -0.022006
_diffrn_orient_matrix_ub_23      -0.048057
_diffrn_orient_matrix_ub_31      -0.092594
_diffrn_orient_matrix_ub_32      0.022556
_diffrn_orient_matrix_ub_33      0.067919
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_number            18206
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.286
_diffrn_reflns_theta_max         28.305
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_Friedel_fraction_full    1
_reflns_Friedel_fraction_max     1
_reflns_Friedel_coverage         0.906
_reflns_number_total             547
_reflns_number_gt                544
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3 software'
_computing_cell_refinement       'SAINT V8.38A integration software'
_computing_data_reduction        'Bruker APEX3 software'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   direct
_atom_sites_solution_hydrogens   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0209P)²+0.6457P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0061(11)
_refine_ls_number_reflns         547
_refine_ls_number_parameters     47
_refine_ls_number_restraints     13
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0162
_refine_ls_R_factor_gt           0.016
_refine_ls_wR_factor_ref         0.0392
_refine_ls_wR_factor_gt          0.0391
_refine_ls_goodness_of_fit_ref   1.241
_refine_ls_restrained_S_all      1.226
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 253 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(9)
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.17

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0 0 '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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Se1 Se 0.333333 0.666667 0.74917(6) 0.0066(2) Uani 1 6 d S T P . .
Se2 Se 0 0 0.31514(7) 0.0050(2) Uani 1 6 d S T P . .
Ga1 Ga 0.16702(6) 0.33405(13) 0.53337(9) 0.00477(17) Uani 1 2 d S T P . .
F1 F -0.1269(3) 0.1269(3) 0.5721(3) 0.0088(7) Uani 1 2 d S T P . .
F2 F 0.4614(3) 0.5386(3) 0.4960(3) 0.0113(7) Uani 1 2 d S T P . .
O1 O 0.2093(4) 0.4187(7) 0.6899(4) 0.0095(8) Uani 1 2 d S T P . .
O2 O 0.1239(4) 0.2478(7) 0.3776(4) 0.0073(8) Uani 1 2 d S T P . .
N1 N 0.333333 0.666667 0.2492(12) 0.030(3) Uani 1 6 d DS T P . .
H1 H 0.2585(18) 0.517(4) 0.278(3) 0.07(3) Uiso 1 2 d DS . P . .
H2 H 0.333333 0.666667 0.166(3) 0.15(14) Uiso 1 6 d DS . P . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Se1 O1 1.689(5) 2_665 ?
Se1 O1 1.689(5) . ?
Se1 O1 1.689(5) 3_565 ?
Se2 O2 1.704(5) . ?
Se2 O2 1.704(5) 2 ?
Se2 O2 1.704(5) 3 ?
Ga1 O2 1.913(5) . ?
Ga1 O1 1.919(5) . ?
Ga1 F2 1.9218(16) . ?
Ga1 F2 1.9218(16) 3_565 ?
Ga1 F1 1.9275(15) 3 ?
Ga1 F1 1.9275(15) . ?
N1 H1 0.99(3) . ?
N1 H2 0.98(3) . ?
N1 H1 0.99(3) 2_665 ?
N1 H1 0.99(3) 3_565 ?

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
O1 Se1 O1 104.05(18) 2_665 . ?
O1 Se1 O1 104.05(18) 2_665 3_565 ?
O1 Se1 O1 104.05(18) . 3_565 ?
O2 Se2 O2 102.67(19) . 2 ?
O2 Se2 O2 102.67(19) . 3 ?
O2 Se2 O2 102.68(19) 2 3 ?
O2 Ga1 O1 179.6(2) . . ?
O2 Ga1 F2 87.93(16) . . ?
O1 Ga1 F2 92.32(15) . . ?
O2 Ga1 F2 87.93(15) . 3_565 ?
O1 Ga1 F2 92.32(15) . 3_565 ?
F2 Ga1 F2 91.4(2) . 3_565 ?
O2 Ga1 F1 92.39(15) . 3 ?
O1 Ga1 F1 87.36(15) . 3 ?
F2 Ga1 F1 89.31(12) . 3 ?
F2 Ga1 F1 179.3(2) 3_565 3 ?
O2 Ga1 F1 92.39(15) . . ?
O1 Ga1 F1 87.36(15) . . ?
F2 Ga1 F1 179.3(2) . . ?
F2 Ga1 F1 89.31(13) 3_565 . ?
F1 Ga1 F1 90.0(2) 3 . ?
Ga1 F1 Ga1 137.0(2) 2 . ?
Ga1 F2 Ga1 136.6(2) . 2_665 ?
Se1 O1 Ga1 130.3(3) . . ?
Se2 O2 Ga1 131.8(3) . . ?
H1 N1 H2 110.0(19) . . ?
H1 N1 H1 109(2) . 2_665 ?
H2 N1 H1 110.0(19) . 2_665 ?
H1 N1 H1 109(2) . 3_565 ?
H2 N1 H1 110.0(19) . 3_565 ?
H1 N1 H1 109(2) 2_665 3_565 ?

