# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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 
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data_ab1036a
_database_code_depnum_ccdc_archive 'CCDC 2235684'
loop_
_audit_author_name
_audit_author_address
'Anna Berseneva' 'University of South Carolina'
_audit_update_record             
;
2023-01-11 deposited with the CCDC.	2023-03-14 downloaded from the CCDC.
;
_audit_creation_date             2020-12-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.13(Cl8 Ga8 Na16 S16)'
_chemical_formula_sum            'Cl Ga Na2 S2'
_chemical_formula_weight         215.27
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 '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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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      tetragonal
_space_group_IT_number           137
_space_group_name_H-M_alt        'P 42/n m c'
_space_group_name_Hall           '-P 4ac 2a'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z+1/2'
'y, -x+1/2, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y, -z'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z-1/2'
'-y, x-1/2, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y, z'
'-y-1/2, -x-1/2, z-1/2'
'y, x, z-1/2'

_cell_length_a                   7.2850(2)
_cell_length_b                   7.2850(2)
_cell_length_c                   19.7163(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1046.37(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9748
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      36.28
_cell_measurement_theta_min      2.98
_shelx_estimated_absorpt_T_max   0.622
_shelx_estimated_absorpt_T_min   0.077
_exptl_absorpt_coefficient_mu    6.555
_exptl_absorpt_correction_T_max  0.4977
_exptl_absorpt_correction_T_min  0.2905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1312 before and 0.0777 after correction.
The Ratio of minimum to maximum transmission is 0.5837.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.733
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            48407
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.972
_diffrn_reflns_theta_min         2.981
_diffrn_ambient_temperature      301.61
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                680
_reflns_number_total             736
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.231
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         736
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0190
_refine_ls_restrained_S_all      1.132
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0291P)²+0.6978P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0520
_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
Ga1 Ga 0.250000 0.50360(3) 0.31668(2) 0.01129(11) Uani 1 2 d S T P . .
Cl1 Cl 0.750000 1.00011(6) 0.44111(3) 0.01828(15) Uani 1 2 d S T P . .
S1 S -0.00520(5) 0.49480(5) 0.250000 0.01462(14) Uani 1 2 d S T P . .
S3 S 0.250000 0.750000 0.38667(4) 0.01659(18) Uani 1 4 d S T P . .
S2 S 0.250000 0.250000 0.38407(3) 0.01505(17) Uani 1 4 d S T P . .
Na1 Na 0.50133(10) 0.750000 0.50037(6) 0.0236(3) Uani 1 2 d S T P . .
Na2 Na 0.750000 0.750000 0.33356(7) 0.0347(4) Uani 1 4 d S T P . .
Na3 Na 0.750000 1.250000 0.33524(8) 0.0400(4) Uani 1 4 d S T P . .


_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
Ga1 S1 2.2779(4) . ?
Ga1 S1 2.2779(4) 12_666 ?
Ga1 S3 2.2642(5) . ?
Ga1 S2 2.2757(4) . ?
Ga1 Na2 3.4912(13) 11_566 ?
Cl1 Na1 2.8280(8) 9_676 ?
Cl1 Na1 2.8225(8) . ?
Cl1 Na1 2.8225(8) 2_665 ?
Cl1 Na1 2.8280(8) 10_666 ?
Cl1 Na2 2.7958(12) . ?
Cl1 Na3 2.7697(13) . ?
S1 Na2 3.0580(8) 11_566 ?
S1 Na2 3.0580(8) 1_455 ?
S1 Na3 3.0308(10) 1_445 ?
S1 Na3 3.0308(10) 11_466 ?
S3 Na1 2.8943(11) 2_565 ?
S3 Na1 2.8943(11) . ?
S2 Na1 2.9109(11) 9_666 ?
S2 Na1 2.9109(11) 10_556 ?
Na1 Na1 3.6619(15) 2_565 ?
Na1 Na1 3.64258(10) 9_666 ?
Na1 Na1 3.6231(15) 2_665 ?
Na1 Na1 3.64258(9) 9_676 ?
Na1 Na2 3.7546(16) . ?
Na1 Na3 3.7226(17) 9_676 ?
Na2 Na3 3.64265(9) . ?
Na2 Na3 3.64265(11) 1_545 ?
Na3 Na3 3.361(3) 11_576 ?

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
S1 Ga1 S1 109.406(14) . 12_666 ?
S1 Ga1 Na2 59.696(6) . 11_566 ?
S1 Ga1 Na2 59.696(6) 12_666 11_566 ?
S3 Ga1 S1 111.967(10) . . ?
S3 Ga1 S1 111.967(10) . 12_666 ?
S3 Ga1 S2 106.72(2) . . ?
S3 Ga1 Na2 159.50(2) . 11_566 ?
S2 Ga1 S1 108.309(15) . . ?
S2 Ga1 S1 108.308(14) . 12_666 ?
S2 Ga1 Na2 93.77(2) . 11_566 ?
Na1 Cl1 Na1 79.86(3) 2_665 . ?
Na1 Cl1 Na1 131.47(2) . 10_666 ?
Na1 Cl1 Na1 80.279(8) 2_665 10_666 ?
Na1 Cl1 Na1 80.70(3) 10_666 9_676 ?
Na1 Cl1 Na1 80.279(8) . 9_676 ?
Na1 Cl1 Na1 131.47(2) 2_665 9_676 ?
Na2 Cl1 Na1 83.87(3) . . ?
Na2 Cl1 Na1 136.80(2) . 9_676 ?
Na2 Cl1 Na1 83.87(3) . 2_665 ?
Na2 Cl1 Na1 136.80(2) . 10_666 ?
Na3 Cl1 Na1 83.36(3) . 10_666 ?
Na3 Cl1 Na1 83.36(3) . 9_676 ?
Na3 Cl1 Na1 137.41(2) . . ?
Na3 Cl1 Na1 137.41(2) . 2_665 ?
Na3 Cl1 Na2 81.76(4) . . ?
Ga1 S1 Ga1 106.69(2) . 11_566 ?
Ga1 S1 Na2 98.51(2) 11_566 11_566 ?
Ga1 S1 Na2 80.28(2) . 11_566 ?
Ga1 S1 Na2 98.51(2) . 1_455 ?
Ga1 S1 Na2 80.28(2) 11_566 1_455 ?
Ga1 S1 Na3 144.771(13) . 11_466 ?
Ga1 S1 Na3 100.18(2) 11_566 11_466 ?
Ga1 S1 Na3 144.771(13) 11_566 1_445 ?
Ga1 S1 Na3 100.18(2) . 1_445 ?
Na2 S1 Na2 177.99(2) 11_566 1_455 ?
Na3 S1 Na2 108.26(2) 1_445 11_566 ?
Na3 S1 Na2 73.489(19) 1_445 1_455 ?
Na3 S1 Na2 108.26(2) 11_466 1_455 ?
Na3 S1 Na2 73.489(19) 11_466 11_566 ?
Na3 S1 Na3 67.36(5) 11_466 1_445 ?
Ga1 S3 Ga1 104.89(3) 2_565 . ?
Ga1 S3 Na1 118.167(11) . 2_565 ?
Ga1 S3 Na1 118.167(10) . . ?
Ga1 S3 Na1 118.167(11) 2_565 . ?
Ga1 S3 Na1 118.167(10) 2_565 2_565 ?
Na1 S3 Na1 78.49(4) 2_565 . ?
Ga1 S2 Ga1 108.55(3) 2 . ?
Ga1 S2 Na1 117.196(10) . 10_556 ?
Ga1 S2 Na1 117.196(10) 2 9_666 ?
Ga1 S2 Na1 117.196(10) 2 10_556 ?
Ga1 S2 Na1 117.196(10) . 9_666 ?
Na1 S2 Na1 76.97(4) 9_666 10_556 ?
Cl1 Na1 Cl1 99.722(8) 2_665 10_556 ?
Cl1 Na1 Cl1 80.41(3) 2_665 . ?
Cl1 Na1 Cl1 99.721(8) . 9_676 ?
Cl1 Na1 Cl1 179.52(4) 2_665 9_676 ?
Cl1 Na1 Cl1 179.52(4) . 10_556 ?
Cl1 Na1 Cl1 80.14(3) 10_556 9_676 ?
Cl1 Na1 S3 94.90(3) 2_665 . ?
Cl1 Na1 S3 84.63(2) 10_556 . ?
Cl1 Na1 S3 84.63(2) 9_676 . ?
Cl1 Na1 S3 94.90(3) . . ?
Cl1 Na1 S2 85.67(2) 2_665 9_666 ?
Cl1 Na1 S2 85.67(2) . 9_666 ?
Cl1 Na1 S2 94.79(3) 10_556 9_666 ?
Cl1 Na1 S2 94.79(3) 9_676 9_666 ?
Cl1 Na1 Na1 130.34(4) . 9_666 ?
Cl1 Na1 Na1 129.93(4) 10_556 9_676 ?
Cl1 Na1 Na1 129.928(16) 2_665 2_565 ?
Cl1 Na1 Na1 130.34(4) 2_665 9_676 ?
Cl1 Na1 Na1 130.348(16) 10_556 2_665 ?
Cl1 Na1 Na1 129.928(16) . 2_565 ?
Cl1 Na1 Na1 50.071(16) . 2_665 ?
Cl1 Na1 Na1 49.928(18) . 9_676 ?
Cl1 Na1 Na1 130.348(16) 9_676 2_665 ?
Cl1 Na1 Na1 49.794(18) 9_676 9_676 ?
Cl1 Na1 Na1 49.652(16) 10_556 2_565 ?
Cl1 Na1 Na1 129.93(4) 9_676 9_666 ?
Cl1 Na1 Na1 49.794(18) 10_556 9_666 ?
Cl1 Na1 Na1 49.652(16) 9_676 2_565 ?
Cl1 Na1 Na1 50.071(16) 2_665 2_665 ?
Cl1 Na1 Na1 49.928(18) 2_665 9_666 ?
Cl1 Na1 Na2 47.76(2) 2_665 . ?
Cl1 Na1 Na2 47.76(2) . . ?
Cl1 Na1 Na2 132.05(3) 10_556 . ?
Cl1 Na1 Na2 132.05(3) 9_676 . ?
Cl1 Na1 Na3 132.54(3) 2_665 9_676 ?
Cl1 Na1 Na3 47.65(2) 9_676 9_676 ?
Cl1 Na1 Na3 132.54(3) . 9_676 ?
Cl1 Na1 Na3 47.65(2) 10_556 9_676 ?
S3 Na1 S2 179.24(4) . 9_666 ?
S3 Na1 Na1 50.76(2) . 2_565 ?
S3 Na1 Na1 129.24(2) . 2_665 ?
S3 Na1 Na1 89.63(3) . 9_666 ?
S3 Na1 Na1 89.63(3) . 9_676 ?
S3 Na1 Na2 68.09(3) . . ?
S3 Na1 Na3 111.30(3) . 9_676 ?
S2 Na1 Na1 51.51(2) 9_666 2_665 ?
S2 Na1 Na1 90.37(3) 9_666 9_676 ?
S2 Na1 Na1 90.37(3) 9_666 9_666 ?
S2 Na1 Na1 128.49(2) 9_666 2_565 ?
S2 Na1 Na2 112.67(3) 9_666 . ?
S2 Na1 Na3 67.95(3) 9_666 9_676 ?
Na1 Na1 Na1 179.24(6) 9_666 9_676 ?
Na1 Na1 Na1 89.69(2) 9_666 2_565 ?
Na1 Na1 Na1 180.0 2_665 2_565 ?
Na1 Na1 Na1 89.69(2) 9_676 2_565 ?
Na1 Na1 Na1 90.31(2) 2_665 9_666 ?
Na1 Na1 Na1 90.31(2) 2_665 9_676 ?
Na1 Na1 Na2 118.847(17) 2_565 . ?
Na1 Na1 Na2 89.95(3) 9_666 . ?
Na1 Na1 Na2 89.95(3) 9_676 . ?
Na1 Na1 Na2 61.152(17) 2_665 . ?
Na1 Na1 Na3 60.538(18) 2_565 9_676 ?
Na1 Na1 Na3 90.05(3) 9_666 9_676 ?
Na1 Na1 Na3 90.05(3) 9_676 9_676 ?
Na1 Na1 Na3 119.463(18) 2_665 9_676 ?
Na3 Na1 Na2 179.39(3) 9_676 . ?
Ga1 Na2 Ga1 63.90(3) 12_666 11_666 ?
Ga1 Na2 Na1 119.202(14) 12_666 . ?
Ga1 Na2 Na1 119.201(14) 11_666 2_665 ?
Ga1 Na2 Na1 176.90(3) 12_666 2_665 ?
Ga1 Na2 Na1 176.90(3) 11_666 . ?
Ga1 Na2 Na3 90.44(3) 12_666 1_545 ?
Ga1 Na2 Na3 90.44(3) 11_666 . ?
Ga1 Na2 Na3 90.44(3) 11_666 1_545 ?
Ga1 Na2 Na3 90.44(3) 12_666 . ?
Cl1 Na2 Ga1 130.058(11) 2_665 11_666 ?
Cl1 Na2 Ga1 130.058(11) . 11_666 ?
Cl1 Na2 Ga1 130.058(11) 2_665 12_666 ?
Cl1 Na2 Ga1 130.058(11) . 12_666 ?
Cl1 Na2 Cl1 81.34(5) 2_665 . ?
Cl1 Na2 S1 143.60(2) 2_665 2_565 ?
Cl1 Na2 S1 143.60(2) 2_665 11_666 ?
Cl1 Na2 S1 90.712(11) . 11_666 ?
Cl1 Na2 S1 143.60(2) . 12_666 ?
Cl1 Na2 S1 90.712(11) 2_665 1_655 ?
Cl1 Na2 S1 90.712(11) 2_665 12_666 ?
Cl1 Na2 S1 143.60(2) . 1_655 ?
Cl1 Na2 S1 90.712(11) . 2_565 ?
Cl1 Na2 Na1 48.37(2) . 2_665 ?
Cl1 Na2 Na1 48.37(2) 2_665 . ?
Cl1 Na2 Na1 48.37(2) . . ?
Cl1 Na2 Na1 48.37(2) 2_665 2_665 ?
Cl1 Na2 Na3 130.15(5) 2_665 . ?
Cl1 Na2 Na3 48.81(3) . . ?
Cl1 Na2 Na3 130.15(5) . 1_545 ?
Cl1 Na2 Na3 48.81(3) 2_665 1_545 ?
S1 Na2 Ga1 40.025(16) 2_565 12_666 ?
S1 Na2 Ga1 40.025(16) 11_666 11_666 ?
S1 Na2 Ga1 81.46(3) 1_655 12_666 ?
S1 Na2 Ga1 40.025(16) 12_666 12_666 ?
S1 Na2 Ga1 81.46(3) 2_565 11_666 ?
S1 Na2 Ga1 81.46(3) 12_666 11_666 ?
S1 Na2 Ga1 40.025(16) 1_655 11_666 ?
S1 Na2 Ga1 81.46(3) 11_666 12_666 ?
S1 Na2 S1 114.80(5) 2_565 1_655 ?
S1 Na2 S1 71.35(3) 11_666 2_565 ?
S1 Na2 S1 74.89(3) 12_666 2_565 ?
S1 Na2 S1 114.80(5) 12_666 11_666 ?
S1 Na2 S1 74.89(3) 11_666 1_655 ?
S1 Na2 S1 71.35(3) 12_666 1_655 ?
S1 Na2 Na1 138.88(2) 12_666 2_665 ?
S1 Na2 Na1 138.88(2) 11_666 . ?
S1 Na2 Na1 100.985(18) 12_666 . ?
S1 Na2 Na1 138.88(2) 1_655 . ?
S1 Na2 Na1 138.88(2) 2_565 2_665 ?
S1 Na2 Na1 100.985(18) 2_565 . ?
S1 Na2 Na1 100.984(18) 1_655 2_665 ?
S1 Na2 Na1 100.984(18) 11_666 2_665 ?
S1 Na2 Na3 127.79(3) 12_666 . ?
S1 Na2 Na3 127.80(3) 11_666 1_545 ?
S1 Na2 Na3 127.80(3) 2_565 1_545 ?
S1 Na2 Na3 52.912(19) 12_666 1_545 ?
S1 Na2 Na3 127.79(3) 1_655 . ?
S1 Na2 Na3 52.912(19) 1_655 1_545 ?
S1 Na2 Na3 52.911(19) 11_666 . ?
S1 Na2 Na3 52.911(19) 2_565 . ?
Na1 Na2 Na1 57.70(3) 2_665 . ?
Na3 Na2 Na1 89.54(3) . . ?
Na3 Na2 Na1 89.54(3) . 2_665 ?
Na3 Na2 Na1 89.54(3) 1_545 . ?
Na3 Na2 Na1 89.54(3) 1_545 2_665 ?
Na3 Na2 Na3 178.96(6) . 1_545 ?
Cl1 Na3 Cl1 82.18(5) 2_675 . ?
Cl1 Na3 S1 91.786(11) 2_675 1_665 ?
Cl1 Na3 S1 143.580(19) 2_675 11_666 ?
Cl1 Na3 S1 91.787(11) . 2_565 ?
Cl1 Na3 S1 143.580(19) 2_675 2_565 ?
Cl1 Na3 S1 91.786(11) 2_675 12_676 ?
Cl1 Na3 S1 143.580(18) . 1_665 ?
Cl1 Na3 S1 91.787(11) . 11_666 ?
Cl1 Na3 S1 143.580(19) . 12_676 ?
Cl1 Na3 Na1 48.99(2) . 9_676 ?
Cl1 Na3 Na1 48.99(2) 2_675 10_666 ?
Cl1 Na3 Na1 48.99(2) 2_675 9_676 ?
Cl1 Na3 Na1 48.99(2) . 10_666 ?
Cl1 Na3 Na2 131.61(5) . 1_565 ?
Cl1 Na3 Na2 49.43(3) 2_675 1_565 ?
Cl1 Na3 Na2 131.61(5) 2_675 . ?
Cl1 Na3 Na2 49.43(3) . . ?
Cl1 Na3 Na3 138.91(2) . 11_576 ?
Cl1 Na3 Na3 138.91(2) 2_675 11_576 ?
S1 Na3 S1 72.09(2) 2_565 11_666 ?
S1 Na3 S1 72.09(2) 1_665 11_666 ?
S1 Na3 S1 112.64(5) 12_676 11_666 ?
S1 Na3 S1 112.64(5) 2_565 1_665 ?
S1 Na3 S1 72.09(2) 12_676 1_665 ?
S1 Na3 S1 72.09(2) 2_565 12_676 ?
S1 Na3 Na1 140.56(3) 2_565 10_666 ?
S1 Na3 Na1 101.152(18) 11_666 10_666 ?
S1 Na3 Na1 140.56(3) 12_676 10_666 ?
S1 Na3 Na1 140.56(3) 11_666 9_676 ?
S1 Na3 Na1 101.152(18) 2_565 9_676 ?
S1 Na3 Na1 101.152(18) 1_665 10_666 ?
S1 Na3 Na1 140.56(3) 1_665 9_676 ?
S1 Na3 Na1 101.152(18) 12_676 9_676 ?
S1 Na3 Na2 53.599(16) 11_666 . ?
S1 Na3 Na2 53.599(16) 2_565 . ?
S1 Na3 Na2 53.600(16) 12_676 1_565 ?
S1 Na3 Na2 125.69(3) 2_565 1_565 ?
S1 Na3 Na2 125.69(3) 1_665 . ?
S1 Na3 Na2 125.69(3) 12_676 . ?
S1 Na3 Na2 53.600(16) 1_665 1_565 ?
S1 Na3 Na2 125.69(3) 11_666 1_565 ?
S1 Na3 Na3 56.32(3) 2_565 11_576 ?
S1 Na3 Na3 56.32(3) 1_665 11_576 ?
S1 Na3 Na3 56.32(3) 11_666 11_576 ?
S1 Na3 Na3 56.32(3) 12_676 11_576 ?
Na1 Na3 Na1 58.92(4) 10_666 9_676 ?
Na2 Na3 Na1 90.45(3) 1_565 9_676 ?
Na2 Na3 Na1 90.45(3) . 10_666 ?
Na2 Na3 Na1 90.45(3) . 9_676 ?
Na2 Na3 Na1 90.45(3) 1_565 10_666 ?
Na2 Na3 Na2 178.96(6) 1_565 . ?
Na3 Na3 Na1 150.539(18) 11_576 9_676 ?
Na3 Na3 Na1 150.539(18) 11_576 10_666 ?
Na3 Na3 Na2 89.48(3) 11_576 . ?
Na3 Na3 Na2 89.48(3) 11_576 1_565 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2235688'
loop_
_audit_author_name
_audit_author_address
'Anna Berseneva' 'University of South Carolina'
_audit_update_record             
;
2023-01-11 deposited with the CCDC.	2023-03-14 downloaded from the CCDC.
;
_audit_creation_date             2021-04-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ga Na2 Se3'
_chemical_formula_sum            'Ga Na2 Se3'
_chemical_formula_weight         352.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'

_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.8190(4)
_cell_length_b                   8.3340(2)
_cell_length_c                   6.86160(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.6730(10)
_cell_angle_gamma                90
_cell_volume                     1226.12(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      34.97
_cell_measurement_theta_min      2.62
_shelx_estimated_absorpt_T_max   0.808
_shelx_estimated_absorpt_T_min   0.057
_exptl_absorpt_coefficient_mu    22.289
_exptl_absorpt_correction_T_max  0.7485
_exptl_absorpt_correction_T_min  0.4864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1509 before and 0.0766 after correction.
The Ratio of minimum to maximum transmission is 0.6498.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    3.820
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            20227
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         2.622
_diffrn_ambient_temperature      299.61
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1237
_reflns_number_total             1401
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       0.00202(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         1401
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0172
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0130P)²+0.9027P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0358
_refine_ls_wR_factor_ref         0.0384
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     iterative
_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
Se3 Se 0.41294(2) 0.13842(3) 0.38328(4) 0.01751(9) Uani 1 1 d . . . . .
Se2 Se 0.40398(2) 0.61402(3) 0.34591(4) 0.01583(9) Uani 1 1 d . . . . .
Ga1 Ga 0.36997(2) 0.37249(3) 0.48833(4) 0.01356(9) Uani 1 1 d . . . . .
Se1 Se 0.25687(2) 0.36423(4) 0.40284(5) 0.02418(10) Uani 1 1 d . . . . .
Na2 Na 0.500000 0.3617(2) 0.250000 0.0268(4) Uani 1 2 d S T P . .
Na3 Na 0.500000 0.1047(2) 0.750000 0.0310(4) Uani 1 2 d S T P . .
Na1 Na 0.33467(7) 0.11901(15) -0.0034(2) 0.0311(3) Uani 1 1 d . . . . .


_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
Se3 Ga1 2.3354(4) . ?
Se3 Na2 2.9239(11) . ?
Se3 Na3 3.0322(13) 5_656 ?
Se3 Na3 2.8720(3) . ?
Se3 Na1 2.9354(14) 6_556 ?
Se3 Na1 2.8815(13) . ?
Se2 Ga1 2.4137(4) . ?
Se2 Ga1 2.4308(4) 6_565 ?
Se2 Na2 3.1236(12) . ?
Se2 Na2 3.1570(3) 5_666 ?
Se2 Na3 3.2905(14) 5_666 ?
Se2 Na1 2.9809(14) 6_566 ?
Ga1 Se1 2.4295(4) . ?
Ga1 Na2 3.5284(3) . ?
Se1 Se1 2.3750(6) 7_556 ?
Se1 Na1 3.0797(14) 4 ?
Se1 Na1 3.0813(13) 7 ?
Na2 Na2 4.1338(19) 5_666 ?
Na2 Na3 3.887(3) 5_656 ?
Na2 Na3 4.0441(13) . ?
Na2 Na3 4.0441(13) 1_554 ?
Na3 Na3 3.8494(17) 5_656 ?
Na3 Na3 3.8494(17) 5_657 ?
Na3 Na1 4.1460(16) 6_556 ?
Na1 Na1 3.9629(13) 6_556 ?
Na1 Na1 3.9630(13) 6 ?

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
Ga1 Se3 Na2 83.47(3) . . ?
Ga1 Se3 Na3 163.95(3) . 5_656 ?
Ga1 Se3 Na3 92.83(3) . . ?
Ga1 Se3 Na1 97.34(3) . . ?
Ga1 Se3 Na1 104.02(3) . 6_556 ?
Na2 Se3 Na3 81.45(4) . 5_656 ?
Na2 Se3 Na1 172.51(4) . 6_556 ?
Na3 Se3 Na2 88.49(3) . . ?
Na3 Se3 Na3 81.33(3) . 5_656 ?
Na3 Se3 Na1 169.81(4) . . ?
Na3 Se3 Na1 91.10(4) . 6_556 ?
Na1 Se3 Na2 93.23(3) . . ?
Na1 Se3 Na3 88.99(3) . 5_656 ?
Na1 Se3 Na3 91.10(4) 6_556 5_656 ?
Na1 Se3 Na1 85.88(4) . 6_556 ?
Ga1 Se2 Ga1 112.830(15) . 6_565 ?
Ga1 Se2 Na2 78.01(2) . . ?
Ga1 Se2 Na2 84.819(11) 6_565 . ?
Ga1 Se2 Na2 155.832(16) 6_565 5_666 ?
Ga1 Se2 Na2 84.36(3) . 5_666 ?
Ga1 Se2 Na3 158.42(2) . 5_666 ?
Ga1 Se2 Na3 81.476(11) 6_565 5_666 ?
Ga1 Se2 Na1 105.56(3) . 6_566 ?
Ga1 Se2 Na1 103.65(3) 6_565 6_566 ?
Na2 Se2 Na2 82.32(3) . 5_666 ?
Na2 Se2 Na3 77.66(2) 5_666 5_666 ?
Na2 Se2 Na3 87.75(4) . 5_666 ?
Na1 Se2 Na2 86.80(4) 6_566 5_666 ?
Na1 Se2 Na2 168.19(3) 6_566 . ?
Na1 Se2 Na3 85.43(4) 6_566 5_666 ?
Se3 Ga1 Se2 106.574(15) . 6_566 ?
Se3 Ga1 Se2 113.614(16) . . ?
Se3 Ga1 Se1 110.467(16) . . ?
Se3 Ga1 Na2 55.42(3) . . ?
Se2 Ga1 Se2 108.112(14) . 6_566 ?
Se2 Ga1 Se1 107.489(15) . . ?
Se2 Ga1 Na2 110.349(12) 6_566 . ?
Se2 Ga1 Na2 59.99(3) . . ?
Se1 Ga1 Se2 110.578(16) . 6_566 ?
Se1 Ga1 Na2 139.053(14) . . ?
Ga1 Se1 Na1 126.75(3) . 4 ?
Ga1 Se1 Na1 132.50(3) . 7 ?
Se1 Se1 Ga1 96.627(18) 7_556 . ?
Se1 Se1 Na1 105.81(3) 7_556 4 ?
Se1 Se1 Na1 114.04(3) 7_556 7 ?
Na1 Se1 Na1 80.07(4) 4 7 ?
Se3 Na2 Se3 100.97(5) 2_655 . ?
Se3 Na2 Se2 82.100(8) 2_655 2_655 ?
Se3 Na2 Se2 173.87(2) 2_655 . ?
Se3 Na2 Se2 97.47(2) 2_655 6_565 ?
Se3 Na2 Se2 173.87(2) . 2_655 ?
Se3 Na2 Se2 97.47(2) . 5_666 ?
Se3 Na2 Se2 87.227(19) . 6_565 ?
Se3 Na2 Se2 87.227(19) 2_655 5_666 ?
Se3 Na2 Se2 82.101(8) . . ?
Se3 Na2 Ga1 141.81(5) . 2_655 ?
Se3 Na2 Ga1 41.116(8) . . ?
Se3 Na2 Ga1 141.81(5) 2_655 . ?
Se3 Na2 Ga1 41.116(8) 2_655 2_655 ?
Se3 Na2 Na2 135.593(13) 2_655 5_666 ?
Se3 Na2 Na2 89.742(13) . 5_666 ?
Se3 Na2 Na3 45.228(17) . . ?
Se3 Na2 Na3 50.48(3) 2_655 5_656 ?
Se3 Na2 Na3 50.49(3) . 5_656 ?
Se3 Na2 Na3 91.75(4) 2_655 . ?
Se3 Na2 Na3 91.75(4) . 1_554 ?
Se3 Na2 Na3 45.228(17) 2_655 1_554 ?
Se2 Na2 Se2 77.28(2) 2_655 5_666 ?
Se2 Na2 Se2 97.68(3) . 5_666 ?
Se2 Na2 Se2 97.68(3) 2_655 6_565 ?
Se2 Na2 Se2 172.64(6) 5_666 6_565 ?
Se2 Na2 Se2 77.28(2) . 6_565 ?
Se2 Na2 Se2 95.35(5) . 2_655 ?
Se2 Na2 Ga1 92.930(8) 6_565 2_655 ?
Se2 Na2 Ga1 135.13(5) 2_655 . ?
Se2 Na2 Ga1 86.881(8) 6_565 . ?
Se2 Na2 Ga1 92.930(8) 5_666 . ?
Se2 Na2 Ga1 86.882(8) 5_666 2_655 ?
Se2 Na2 Ga1 42.000(9) . . ?
Se2 Na2 Ga1 135.13(5) . 2_655 ?
Se2 Na2 Ga1 42.000(9) 2_655 2_655 ?
Se2 Na2 Na2 49.19(3) . 5_666 ?
Se2 Na2 Na2 48.493(6) 5_666 5_666 ?
Se2 Na2 Na2 84.40(5) 2_655 5_666 ?
Se2 Na2 Na2 126.23(5) 6_565 5_666 ?
Se2 Na2 Na3 129.837(14) 2_655 . ?
Se2 Na2 Na3 132.32(2) . 5_656 ?
Se2 Na2 Na3 52.643(18) 5_666 . ?
Se2 Na2 Na3 93.68(3) 5_666 5_656 ?
Se2 Na2 Na3 94.150(18) 2_655 1_554 ?
Se2 Na2 Na3 132.32(2) 2_655 5_656 ?
Se2 Na2 Na3 94.150(18) . . ?
Se2 Na2 Na3 93.68(3) 6_565 5_656 ?
Se2 Na2 Na3 129.838(14) . 1_554 ?
Se2 Na2 Na3 132.44(3) 6_565 . ?
Se2 Na2 Na3 52.643(18) 6_565 1_554 ?
Se2 Na2 Na3 132.44(3) 5_666 1_554 ?
Ga1 Na2 Ga1 177.07(6) 2_655 . ?
Ga1 Na2 Na2 58.498(6) . 5_666 ?
Ga1 Na2 Na2 119.60(4) 2_655 5_666 ?
Ga1 Na2 Na3 91.47(3) . 5_656 ?
Ga1 Na2 Na3 122.21(3) . 1_554 ?
Ga1 Na2 Na3 59.605(14) 2_655 1_554 ?
Ga1 Na2 Na3 91.47(3) 2_655 5_656 ?
Ga1 Na2 Na3 122.21(3) 2_655 . ?
Ga1 Na2 Na3 59.605(14) . . ?
Na3 Na2 Na2 65.88(3) . 5_666 ?
Na3 Na2 Na2 123.91(4) 5_656 5_666 ?
Na3 Na2 Na2 178.06(6) 1_554 5_666 ?
Na3 Na2 Na3 116.06(6) . 1_554 ?
Na3 Na2 Na3 58.03(3) 5_656 1_554 ?
Na3 Na2 Na3 58.03(3) 5_656 . ?
Se3 Na3 Se3 88.85(2) . 6_556 ?
Se3 Na3 Se3 88.85(2) 2_656 5_656 ?
Se3 Na3 Se3 98.67(3) . 5_656 ?
Se3 Na3 Se3 168.78(8) 2_656 . ?
Se3 Na3 Se3 96.13(5) 6_556 5_656 ?
Se3 Na3 Se3 98.67(3) 2_656 6_556 ?
Se3 Na3 Se2 173.73(3) 6_556 5_666 ?
Se3 Na3 Se2 76.31(3) . 6_566 ?
Se3 Na3 Se2 76.31(3) 2_656 5_666 ?
Se3 Na3 Se2 87.597(8) 6_556 6_566 ?
Se3 Na3 Se2 95.59(3) . 5_666 ?
Se3 Na3 Se2 95.59(3) 2_656 6_566 ?
Se3 Na3 Se2 87.597(8) 5_656 5_666 ?
Se3 Na3 Se2 173.73(3) 5_656 6_566 ?
Se3 Na3 Na2 95.61(4) . 5_656 ?
Se3 Na3 Na2 48.06(3) 5_656 5_656 ?
Se3 Na3 Na2 48.06(3) 6_556 5_656 ?
Se3 Na3 Na2 89.975(17) 6_556 1_556 ?
Se3 Na3 Na2 95.61(4) 2_656 5_656 ?
Se3 Na3 Na2 46.281(19) 2_656 1_556 ?
Se3 Na3 Na2 46.281(19) . . ?
Se3 Na3 Na2 135.082(14) 6_556 . ?
Se3 Na3 Na2 135.082(14) 5_656 1_556 ?
Se3 Na3 Na2 89.975(17) 5_656 . ?
Se3 Na3 Na2 125.99(4) 2_656 . ?
Se3 Na3 Na2 125.99(4) . 1_556 ?
Se3 Na3 Na3 135.73(4) 2_656 5_656 ?
Se3 Na3 Na3 51.144(7) . 5_656 ?
Se3 Na3 Na3 93.96(6) 5_656 5_657 ?
Se3 Na3 Na3 47.52(3) 5_656 5_656 ?
Se3 Na3 Na3 51.143(6) 2_656 5_657 ?
Se3 Na3 Na3 93.96(6) 6_556 5_656 ?
Se3 Na3 Na3 47.52(3) 6_556 5_657 ?
Se3 Na3 Na3 135.73(4) . 5_657 ?
Se3 Na3 Na1 44.02(2) 6_556 6_556 ?
Se3 Na3 Na1 142.59(4) 2_656 6_556 ?
Se3 Na3 Na1 45.06(2) . 6_556 ?
Se3 Na3 Na1 96.77(4) 5_656 6_556 ?
Se2 Na3 Se2 89.15(5) 5_666 6_566 ?
Se2 Na3 Na2 49.70(2) 5_666 . ?
Se2 Na3 Na2 49.70(2) 6_566 1_556 ?
Se2 Na3 Na2 83.83(4) 6_566 . ?
Se2 Na3 Na2 83.83(4) 5_666 1_556 ?
Se2 Na3 Na2 135.42(2) 5_666 5_656 ?
Se2 Na3 Na2 135.42(2) 6_566 5_656 ?
Se2 Na3 Na3 127.33(3) 6_566 5_656 ?
Se2 Na3 Na3 92.27(3) 5_666 5_656 ?
Se2 Na3 Na3 127.33(3) 5_666 5_657 ?
Se2 Na3 Na3 92.27(3) 6_566 5_657 ?
Se2 Na3 Na1 140.65(3) 5_666 6_556 ?
Se2 Na3 Na1 82.382(19) 6_566 6_556 ?
Na2 Na3 Na2 121.97(3) 5_656 . ?
Na2 Na3 Na2 116.06(6) 1_556 . ?
Na2 Na3 Na2 121.97(3) 5_656 1_556 ?
Na2 Na3 Na1 117.20(2) 1_556 6_556 ?
Na2 Na3 Na1 91.09(2) . 6_556 ?
Na2 Na3 Na1 63.27(3) 5_656 6_556 ?
Na3 Na3 Na2 58.94(4) 5_657 1_556 ?
Na3 Na3 Na2 175.00(7) 5_657 . ?
Na3 Na3 Na2 175.00(7) 5_656 1_556 ?
Na3 Na3 Na2 58.94(4) 5_656 . ?
Na3 Na3 Na2 63.03(5) 5_656 5_656 ?
Na3 Na3 Na2 63.03(5) 5_657 5_656 ?
Na3 Na3 Na3 126.06(10) 5_656 5_657 ?
Na3 Na3 Na1 91.50(4) 5_657 6_556 ?
Na3 Na3 Na1 64.27(3) 5_656 6_556 ?
Se3 Na1 Se3 90.59(4) . 6 ?
Se3 Na1 Se2 95.52(4) 6 6_565 ?
Se3 Na1 Se2 91.45(4) . 6_565 ?
Se3 Na1 Se1 172.98(5) . 7 ?
Se3 Na1 Se1 89.35(3) 6 4_545 ?
Se3 Na1 Se1 96.35(4) 6 7 ?
Se3 Na1 Se1 97.52(4) . 4_545 ?
Se3 Na1 Na2 87.97(4) 6 . ?
Se3 Na1 Na2 43.78(2) . . ?
Se3 Na1 Na3 43.84(3) 6 5_656 ?
Se3 Na1 Na3 46.99(2) . 5_656 ?
Se3 Na1 Na1 136.90(4) . 6 ?
Se3 Na1 Na1 87.53(4) 6 6_556 ?
Se3 Na1 Na1 46.49(3) 6 6 ?
Se3 Na1 Na1 47.63(2) . 6_556 ?
Se2 Na1 Se1 169.75(5) 6_565 4_545 ?
Se2 Na1 Se1 86.81(3) 6_565 7 ?
Se2 Na1 Na2 48.34(2) 6_565 . ?
Se2 Na1 Na3 91.33(4) 6_565 5_656 ?
Se2 Na1 Na1 89.54(3) 6_565 6 ?
Se2 Na1 Na1 139.05(3) 6_565 6_556 ?
Se1 Na1 Se1 83.69(3) 4_545 7 ?
Se1 Na1 Na2 141.14(4) 4_545 . ?
Se1 Na1 Na2 135.13(4) 7 . ?
Se1 Na1 Na3 98.40(4) 4_545 5_656 ?
Se1 Na1 Na3 139.79(4) 7 5_656 ?
Se1 Na1 Na1 49.95(2) 7 6 ?
Se1 Na1 Na1 133.54(4) 7 6_556 ?
Se1 Na1 Na1 87.29(4) 4_545 6 ?
Se1 Na1 Na1 49.98(3) 4_545 6_556 ?
Na3 Na1 Na2 55.37(4) 5_656 . ?
Na1 Na1 Na2 91.16(2) 6_556 . ?
Na1 Na1 Na2 117.36(2) 6 . ?
Na1 Na1 Na3 63.34(3) 6_556 5_656 ?
Na1 Na1 Na3 89.91(3) 6 5_656 ?
Na1 Na1 Na1 119.93(6) 6_556 6 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2235689'
loop_
_audit_author_name
_audit_author_address
'Anna Berseneva' 'University of South Carolina'
_audit_update_record             
;
2023-01-11 deposited with the CCDC.	2023-03-14 downloaded from the CCDC.
;
_audit_creation_date             2023-01-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ga2 Na4 Se5'
_chemical_formula_sum            'Ga2 Na4 Se5'
_chemical_formula_weight         626.20
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.3169(3)
_cell_length_b                   6.4160(2)
_cell_length_c                   20.7332(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.1838(13)
_cell_angle_gamma                90
_cell_volume                     1106.11(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9866
_cell_measurement_temperature    298.93
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      3.11
_shelx_estimated_absorpt_T_max   0.674
_shelx_estimated_absorpt_T_min   0.223
_exptl_absorpt_coefficient_mu    21.413
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1589 before and 0.0751 after correction.
The Ratio of minimum to maximum transmission is 0.5310.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.760
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            47434
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.293
_diffrn_reflns_theta_min         2.449
_diffrn_ambient_temperature      298.93
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2510
_reflns_number_total             2740
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.213
_refine_ls_extinction_coef       0.00699(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         2740
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0171
_refine_ls_R_factor_gt           0.0140
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0086P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0297
_refine_ls_wR_factor_ref         0.0310
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     iterative
_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
Se2 Se 0.23944(2) 0.06169(3) 0.02894(2) 0.01708(5) Uani 1 1 d . . . . .
Se4 Se 0.59286(2) 0.02504(3) 0.17282(2) 0.01911(5) Uani 1 1 d . . . . .
Ga2 Ga 0.33269(2) -0.06555(3) 0.13434(2) 0.01386(5) Uani 1 1 d . . . . .
Se1 Se -0.11197(2) 0.47663(3) 0.07600(2) 0.01674(5) Uani 1 1 d . . . . .
Se5 Se 0.36850(2) -0.42860(3) 0.09738(2) 0.01742(5) Uani 1 1 d . . . . .
Ga1 Ga 0.15424(2) 0.41496(3) 0.03603(2) 0.01426(5) Uani 1 1 d . . . . .
Se3 Se 0.12947(2) -0.01295(4) 0.20860(2) 0.02476(6) Uani 1 1 d . . . . .
Na1 Na -0.09518(11) -0.03922(15) 0.10304(5) 0.0332(2) Uani 1 1 d . . . . .
Na2 Na 0.57541(9) 0.24222(12) 0.04327(4) 0.02504(18) Uani 1 1 d . . . . .
Na4 Na 0.84426(13) -0.02577(17) 0.28546(5) 0.0421(3) Uani 1 1 d . . . . .
Na3 Na 0.38941(12) 0.00420(17) 0.29871(5) 0.0412(3) Uani 1 1 d . . . . .


_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
Se2 Ga2 2.4442(3) . ?
Se2 Ga1 2.3802(3) . ?
Se2 Na1 2.9686(10) 3 ?
Se2 Na1 3.2713(10) . ?
Se2 Na2 3.0337(8) . ?
Se2 Na2 2.9172(8) 3_655 ?
Se4 Ga2 2.3632(3) . ?
Se4 Na1 3.0248(10) 1_655 ?
Se4 Na2 3.0267(9) . ?
Se4 Na4 3.1194(12) . ?
Se4 Na3 3.1426(11) . ?
Se4 Na3 3.3962(11) 2_645 ?
Se4 Na3 3.1334(11) 2_655 ?
Ga2 Se5 2.4721(3) . ?
Ga2 Se3 2.3342(3) . ?
Ga2 Na1 3.6080(9) . ?
Ga2 Na2 3.4201(8) . ?
Ga2 Na3 3.4596(11) . ?
Se1 Ga1 2.4431(3) 3_565 ?
Se1 Ga1 2.4127(3) . ?
Se1 Na1 3.1590(10) 1_565 ?
Se1 Na1 3.3593(10) . ?
Se1 Na2 3.0676(8) 1_455 ?
Se1 Na3 3.5145(11) 2 ?
Se5 Ga1 2.3891(3) 1_545 ?
Se5 Na2 2.9598(8) 1_545 ?
Se5 Na2 3.1951(9) 3_655 ?
Se5 Na4 3.0980(10) 2_645 ?
Se5 Na3 2.9499(10) 2_645 ?
Ga1 Na2 3.5707(8) 3_665 ?
Se3 Na1 2.8532(9) . ?
Se3 Na4 2.8860(10) 1_455 ?
Se3 Na4 3.1356(11) 2_655 ?
Se3 Na4 3.2996(11) 2_645 ?
Se3 Na3 2.8300(10) . ?
Na1 Na2 3.4874(12) 1_455 ?
Na1 Na4 3.8268(15) 1_455 ?
Na2 Na2 3.7895(16) 3_655 ?
Na2 Na2 3.9550(16) 3_665 ?
Na2 Na3 3.6887(13) 2_655 ?
Na4 Na3 3.8034(15) . ?
Na4 Na3 3.9720(15) 2_645 ?

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
Ga2 Se2 Na1 157.33(2) . 3 ?
Ga2 Se2 Na1 76.777(18) . . ?
Ga2 Se2 Na2 94.273(18) . 3_655 ?
Ga2 Se2 Na2 76.428(17) . . ?
Ga1 Se2 Ga2 110.621(11) . . ?
Ga1 Se2 Na1 84.388(18) . . ?
Ga1 Se2 Na1 89.31(2) . 3 ?
Ga1 Se2 Na2 146.016(19) . 3_655 ?
Ga1 Se2 Na2 84.559(17) . . ?
Na1 Se2 Na1 95.26(3) 3 . ?
Na1 Se2 Na2 117.56(3) 3 . ?
Na2 Se2 Na1 124.89(2) 3_655 . ?
Na2 Se2 Na1 72.67(2) 3_655 3 ?
Na2 Se2 Na1 145.12(2) . . ?
Na2 Se2 Na2 79.08(2) 3_655 . ?
Ga2 Se4 Na1 126.41(2) . 1_655 ?
Ga2 Se4 Na2 77.697(17) . . ?
Ga2 Se4 Na4 145.27(2) . . ?
Ga2 Se4 Na3 76.403(19) . . ?
Ga2 Se4 Na3 81.538(18) . 2_645 ?
Ga2 Se4 Na3 110.13(2) . 2_655 ?
Na1 Se4 Na2 70.38(2) 1_655 . ?
Na1 Se4 Na4 77.03(3) 1_655 . ?
Na1 Se4 Na3 85.09(3) 1_655 2_645 ?
Na1 Se4 Na3 150.84(3) 1_655 . ?
Na1 Se4 Na3 100.74(3) 1_655 2_655 ?
Na2 Se4 Na4 137.02(3) . . ?
Na2 Se4 Na3 73.55(2) . 2_655 ?
Na2 Se4 Na3 137.72(2) . . ?
Na2 Se4 Na3 127.48(2) . 2_645 ?
Na4 Se4 Na3 74.99(3) . 2_645 ?
Na4 Se4 Na3 86.17(3) . 2_655 ?
Na4 Se4 Na3 74.80(3) . . ?
Na3 Se4 Na3 158.58(4) 2_655 2_645 ?
Na3 Se4 Na3 84.79(3) 2_655 . ?
Na3 Se4 Na3 80.55(3) . 2_645 ?
Se2 Ga2 Se5 94.335(10) . . ?
Se2 Ga2 Na1 61.963(17) . . ?
Se2 Ga2 Na2 59.569(15) . . ?
Se2 Ga2 Na3 150.67(2) . . ?
Se4 Ga2 Se2 119.410(11) . . ?
Se4 Ga2 Se5 102.769(10) . . ?
Se4 Ga2 Na1 160.390(18) . . ?
Se4 Ga2 Na2 59.841(15) . . ?
Se4 Ga2 Na3 61.996(19) . . ?
Se5 Ga2 Na1 96.491(17) . . ?
Se5 Ga2 Na2 107.254(16) . . ?
Se5 Ga2 Na3 114.35(2) . . ?
Se3 Ga2 Se2 108.710(11) . . ?
Se3 Ga2 Se4 114.346(11) . . ?
Se3 Ga2 Se5 115.734(11) . . ?
Se3 Ga2 Na1 52.191(17) . . ?
Se3 Ga2 Na2 136.418(16) . . ?
Se3 Ga2 Na3 54.371(19) . . ?
Na2 Ga2 Na1 117.70(2) . . ?
Na2 Ga2 Na3 113.52(2) . . ?
Na3 Ga2 Na1 106.56(2) . . ?
Ga1 Se1 Ga1 80.511(10) . 3_565 ?
Ga1 Se1 Na1 100.644(19) . 1_565 ?
Ga1 Se1 Na1 83.901(19) 3_565 1_565 ?
Ga1 Se1 Na1 81.979(18) . . ?
Ga1 Se1 Na1 116.347(18) 3_565 . ?
Ga1 Se1 Na2 128.551(17) . 1_455 ?
Ga1 Se1 Na2 79.898(17) 3_565 1_455 ?
Ga1 Se1 Na3 152.045(18) . 2 ?
Ga1 Se1 Na3 127.203(18) 3_565 2 ?
Na1 Se1 Na1 159.66(3) 1_565 . ?
Na1 Se1 Na3 81.18(3) 1_565 2 ?
Na1 Se1 Na3 87.24(2) . 2 ?
Na2 Se1 Na1 123.75(2) 1_455 1_565 ?
Na2 Se1 Na1 65.54(2) 1_455 . ?
Na2 Se1 Na3 67.78(2) 1_455 2 ?
Ga2 Se5 Na2 87.194(16) . 3_655 ?
Ga2 Se5 Na2 149.835(18) . 1_545 ?
Ga2 Se5 Na4 82.66(2) . 2_645 ?
Ga2 Se5 Na3 89.78(2) . 2_645 ?
Ga1 Se5 Ga2 117.879(10) 1_545 . ?
Ga1 Se5 Na2 78.029(16) 1_545 3_655 ?
Ga1 Se5 Na2 86.071(18) 1_545 1_545 ?
Ga1 Se5 Na4 84.32(2) 1_545 2_645 ?
Ga1 Se5 Na3 144.87(2) 1_545 2_645 ?
Na2 Se5 Na2 79.87(2) 1_545 3_655 ?
Na2 Se5 Na4 119.97(3) 1_545 2_645 ?
Na4 Se5 Na2 152.56(3) 2_645 3_655 ?
Na3 Se5 Na2 127.66(3) 2_645 3_655 ?
Na3 Se5 Na2 77.24(3) 2_645 1_545 ?
Na3 Se5 Na4 77.89(3) 2_645 2_645 ?
Se2 Ga1 Se1 116.993(11) . . ?
Se2 Ga1 Se1 104.449(10) . 3_565 ?
Se2 Ga1 Se5 102.311(10) . 1_565 ?
Se2 Ga1 Na2 111.532(15) . 3_665 ?
Se1 Ga1 Se1 99.490(10) . 3_565 ?
Se1 Ga1 Na2 57.755(15) 3_565 3_665 ?
Se1 Ga1 Na2 130.406(15) . 3_665 ?
Se5 Ga1 Se1 118.537(11) 1_565 3_565 ?
Se5 Ga1 Se1 115.332(11) 1_565 . ?
Se5 Ga1 Na2 61.086(15) 1_565 3_665 ?
Ga2 Se3 Na1 87.54(2) . . ?
Ga2 Se3 Na4 96.85(2) . 2_655 ?
Ga2 Se3 Na4 80.338(19) . 2_645 ?
Ga2 Se3 Na4 167.08(3) . 1_455 ?
Ga2 Se3 Na3 83.53(2) . . ?
Na1 Se3 Na4 90.66(3) . 2_645 ?
Na1 Se3 Na4 97.64(3) . 2_655 ?
Na1 Se3 Na4 83.64(3) . 1_455 ?
Na4 Se3 Na4 90.32(3) 1_455 2_645 ?
Na4 Se3 Na4 171.14(4) 2_655 2_645 ?
Na4 Se3 Na4 93.68(3) 1_455 2_655 ?
Na3 Se3 Na1 171.07(3) . . ?
Na3 Se3 Na4 105.19(3) . 1_455 ?
Na3 Se3 Na4 88.00(3) . 2_645 ?
Na3 Se3 Na4 83.32(3) . 2_655 ?
Se2 Na1 Se2 84.74(3) 3 . ?
Se2 Na1 Se4 96.50(3) 3 1_455 ?
Se2 Na1 Ga2 41.259(12) . . ?
Se2 Na1 Ga2 122.81(3) 3 . ?
Se2 Na1 Se1 76.08(2) . . ?
Se2 Na1 Se1 76.89(2) 3 1_545 ?
Se2 Na1 Se1 83.07(2) 3 . ?
Se2 Na1 Na2 52.99(2) 3 1_455 ?
Se2 Na1 Na2 113.60(3) . 1_455 ?
Se2 Na1 Na4 126.18(3) . 1_455 ?
Se2 Na1 Na4 148.56(4) 3 1_455 ?
Se4 Na1 Se2 160.75(4) 1_455 . ?
Se4 Na1 Ga2 140.62(3) 1_455 . ?
Se4 Na1 Se1 84.97(2) 1_455 . ?
Se4 Na1 Se1 100.58(3) 1_455 1_545 ?
Se4 Na1 Na2 54.83(2) 1_455 1_455 ?
Se4 Na1 Na4 52.59(2) 1_455 1_455 ?
Ga2 Na1 Na4 88.44(3) . 1_455 ?
Se1 Na1 Se2 98.41(3) 1_545 . ?
Se1 Na1 Ga2 91.47(2) 1_545 . ?
Se1 Na1 Ga2 96.52(2) . . ?
Se1 Na1 Se1 159.66(3) 1_545 . ?
Se1 Na1 Na2 53.20(2) . 1_455 ?
Se1 Na1 Na2 114.49(3) 1_545 1_455 ?
Se1 Na1 Na4 97.86(3) . 1_455 ?
Se1 Na1 Na4 101.03(3) 1_545 1_455 ?
Se3 Na1 Se2 162.89(4) . 3 ?
Se3 Na1 Se2 78.38(2) . . ?
Se3 Na1 Se4 100.35(3) . 1_455 ?
Se3 Na1 Ga2 40.267(13) . . ?
Se3 Na1 Se1 95.40(3) . . ?
Se3 Na1 Se1 102.71(3) . 1_545 ?
Se3 Na1 Na2 137.66(4) . 1_455 ?
Se3 Na1 Na4 48.55(2) . 1_455 ?
Na2 Na1 Ga2 148.52(3) 1_455 . ?
Na2 Na1 Na4 102.77(3) 1_455 1_455 ?
Se2 Na2 Se2 100.92(2) 3_655 . ?
Se2 Na2 Se4 97.56(2) 3_655 . ?
Se2 Na2 Ga2 102.78(2) 3_655 . ?
Se2 Na2 Ga2 44.003(12) . . ?
Se2 Na2 Se1 89.27(2) 3_655 1_655 ?
Se2 Na2 Se1 169.62(3) . 1_655 ?
Se2 Na2 Se5 101.83(2) . 3_655 ?
Se2 Na2 Se5 72.134(19) 3_655 3_655 ?
Se2 Na2 Se5 171.38(3) 3_655 1_565 ?
Se2 Na2 Ga1 141.04(3) . 3_665 ?
Se2 Na2 Ga1 80.291(19) 3_655 3_665 ?
Se2 Na2 Na1 54.35(2) 3_655 1_655 ?
Se2 Na2 Na1 123.53(3) . 1_655 ?
Se2 Na2 Na2 119.48(4) 3_655 3_665 ?
Se2 Na2 Na2 49.102(19) . 3_655 ?
Se2 Na2 Na2 89.54(3) . 3_665 ?
Se2 Na2 Na2 51.819(19) 3_655 3_655 ?
Se2 Na2 Na3 108.48(3) . 2_655 ?
Se2 Na2 Na3 136.67(3) 3_655 2_655 ?
Se4 Na2 Se2 86.46(2) . . ?
Se4 Na2 Ga2 42.462(12) . . ?
Se4 Na2 Se1 90.26(2) . 1_655 ?
Se4 Na2 Se5 167.70(3) . 3_655 ?
Se4 Na2 Ga1 132.31(3) . 3_665 ?
Se4 Na2 Na1 54.78(2) . 1_655 ?
Se4 Na2 Na2 142.81(4) . 3_665 ?
Se4 Na2 Na2 92.98(3) . 3_655 ?
Se4 Na2 Na3 54.55(2) . 2_655 ?
Ga2 Na2 Ga1 173.90(3) . 3_665 ?
Ga2 Na2 Na1 88.46(3) . 1_655 ?
Ga2 Na2 Na2 66.08(2) . 3_655 ?
Ga2 Na2 Na2 123.24(3) . 3_665 ?
Ga2 Na2 Na3 79.02(2) . 2_655 ?
Se1 Na2 Ga2 131.92(3) 1_655 . ?
Se1 Na2 Se5 83.07(2) 1_655 3_655 ?
Se1 Na2 Ga1 42.348(11) 1_655 3_665 ?
Se1 Na2 Na1 61.26(2) 1_655 1_655 ?
Se1 Na2 Na2 87.12(3) 1_655 3_665 ?
Se1 Na2 Na2 141.05(4) 1_655 3_655 ?
Se1 Na2 Na3 61.88(2) 1_655 2_655 ?
Se5 Na2 Se2 76.587(19) 1_565 . ?
Se5 Na2 Se4 90.56(2) 1_565 . ?
Se5 Na2 Ga2 81.27(2) 1_565 . ?
Se5 Na2 Ga2 144.98(3) 3_655 . ?
Se5 Na2 Se1 93.61(2) 1_565 1_655 ?
Se5 Na2 Se5 100.13(2) 1_565 3_655 ?
Se5 Na2 Ga1 96.41(2) 1_565 3_665 ?
Se5 Na2 Ga1 40.885(11) 3_655 3_665 ?
Se5 Na2 Na1 133.90(3) 1_565 1_655 ?
Se5 Na2 Na1 112.94(3) 3_655 1_655 ?
Se5 Na2 Na2 52.681(18) 1_565 3_665 ?
Se5 Na2 Na2 125.13(4) 1_565 3_655 ?
Se5 Na2 Na2 85.87(3) 3_655 3_655 ?
Se5 Na2 Na2 47.452(18) 3_655 3_665 ?
Se5 Na2 Na3 51.26(2) 1_565 2_655 ?
Se5 Na2 Na3 129.03(3) 3_655 2_655 ?
Ga1 Na2 Na2 58.18(2) 3_665 3_665 ?
Ga1 Na2 Na2 119.52(3) 3_665 3_655 ?
Ga1 Na2 Na3 95.11(3) 3_665 2_655 ?
Na1 Na2 Ga1 89.14(2) 1_655 3_665 ?
Na1 Na2 Na2 89.63(3) 1_655 3_655 ?
Na1 Na2 Na2 146.49(4) 1_655 3_665 ?
Na1 Na2 Na3 82.70(3) 1_655 2_655 ?
Na2 Na2 Na2 111.87(4) 3_655 3_665 ?
Na3 Na2 Na2 144.46(4) 2_655 3_655 ?
Na3 Na2 Na2 92.32(3) 2_655 3_665 ?
Se4 Na4 Se3 100.29(3) . 2_645 ?
Se4 Na4 Se3 88.08(3) . 2_655 ?
Se4 Na4 Na1 50.38(2) . 1_655 ?
Se4 Na4 Na3 55.68(2) . 2_645 ?
Se4 Na4 Na3 52.88(2) . . ?
Se5 Na4 Se4 100.43(3) 2_655 . ?
Se5 Na4 Se3 102.14(3) 2_655 2_645 ?
Se5 Na4 Se3 78.96(2) 2_655 2_655 ?
Se5 Na4 Na1 150.27(4) 2_655 1_655 ?
Se5 Na4 Na3 102.42(3) 2_655 2_645 ?
Se5 Na4 Na3 49.32(2) 2_655 . ?
Se3 Na4 Se4 97.44(3) 1_655 . ?
Se3 Na4 Se5 156.42(4) 1_655 2_655 ?
Se3 Na4 Se3 171.14(4) 2_645 2_655 ?
Se3 Na4 Se3 86.42(3) 1_655 2_655 ?
Se3 Na4 Se3 89.58(3) 1_655 2_645 ?
Se3 Na4 Na1 47.82(2) 1_655 1_655 ?
Se3 Na4 Na1 92.83(3) 2_655 1_655 ?
Se3 Na4 Na1 90.33(3) 2_645 1_655 ?
Se3 Na4 Na3 100.33(3) 1_655 2_645 ?
Se3 Na4 Na3 96.67(3) 2_645 . ?
Se3 Na4 Na3 143.60(4) 2_655 2_645 ?
Se3 Na4 Na3 150.28(4) 1_655 . ?
Se3 Na4 Na3 45.04(2) 2_645 2_645 ?
Se3 Na4 Na3 90.69(3) 2_655 . ?
Na1 Na4 Na3 67.78(3) 1_655 2_645 ?
Na3 Na4 Na1 102.94(4) . 1_655 ?
Na3 Na4 Na3 65.90(3) . 2_645 ?
Se4 Na3 Se4 158.58(4) 2_645 2_655 ?
Se4 Na3 Se4 94.61(3) . 2_655 ?
Se4 Na3 Se4 100.03(3) 2_645 . ?
Se4 Na3 Ga2 107.64(3) 2_655 . ?
Se4 Na3 Ga2 93.65(3) 2_645 . ?
Se4 Na3 Ga2 41.601(14) . . ?
Se4 Na3 Se1 171.51(3) . 2_545 ?
Se4 Na3 Se1 87.01(3) 2_655 2_545 ?
Se4 Na3 Se1 80.82(2) 2_645 2_545 ?
Se4 Na3 Na2 51.90(2) 2_645 2_645 ?
Se4 Na3 Na2 136.30(4) . 2_645 ?
Se4 Na3 Na2 106.95(3) 2_655 2_645 ?
Se4 Na3 Na4 85.47(3) 2_645 . ?
Se4 Na3 Na4 52.32(2) . . ?
Se4 Na3 Na4 82.52(3) . 2_655 ?
Se4 Na3 Na4 91.30(3) 2_655 . ?
Se4 Na3 Na4 148.04(3) 2_645 2_655 ?
Se4 Na3 Na4 49.34(2) 2_655 2_655 ?
Ga2 Na3 Se1 130.04(3) . 2_545 ?
Ga2 Na3 Na2 145.35(3) . 2_645 ?
Ga2 Na3 Na4 67.04(2) . 2_655 ?
Ga2 Na3 Na4 92.17(3) . . ?
Se1 Na3 Na2 50.341(19) 2_545 2_645 ?
Se1 Na3 Na4 136.06(3) 2_545 . ?
Se1 Na3 Na4 92.30(3) 2_545 2_655 ?
Se5 Na3 Se4 103.25(3) 2_655 . ?
Se5 Na3 Se4 88.68(3) 2_655 2_645 ?
Se5 Na3 Se4 72.70(2) 2_655 2_655 ?
Se5 Na3 Ga2 144.63(4) 2_655 . ?
Se5 Na3 Se1 85.19(3) 2_655 2_545 ?
Se5 Na3 Na2 51.50(2) 2_655 2_645 ?
Se5 Na3 Na4 52.79(2) 2_655 . ?
Se5 Na3 Na4 122.02(3) 2_655 2_655 ?
Se3 Na3 Se4 96.81(3) . 2_645 ?
Se3 Na3 Se4 82.56(3) . . ?
Se3 Na3 Se4 100.54(3) . 2_655 ?
Se3 Na3 Ga2 42.098(15) . . ?
Se3 Na3 Se1 88.95(3) . 2_545 ?
Se3 Na3 Se5 171.25(4) . 2_655 ?
Se3 Na3 Na2 127.89(4) . 2_645 ?
Se3 Na3 Na4 51.64(2) . 2_655 ?
Se3 Na3 Na4 134.25(4) . . ?
Na2 Na3 Na4 88.87(3) 2_645 . ?
Na2 Na3 Na4 139.94(4) 2_645 2_655 ?
Na4 Na3 Na4 119.01(4) . 2_655 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ab1063a_tetrna2clgase2_fulls_0
_database_code_depnum_ccdc_archive 'CCDC 2235686'
loop_
_audit_author_name
_audit_author_address
'Anna Berseneva' 'University of South Carolina'
_audit_update_record             
;
2023-01-11 deposited with the CCDC.	2023-03-14 downloaded from the CCDC.
;
_audit_creation_date             2022-11-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl0.907 Ga I0.093 Na2 Se2'
_chemical_formula_sum            'Cl0.91 Ga I0.09 Na2 Se2'
_chemical_formula_weight         317.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'

_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      tetragonal
_space_group_IT_number           137
_space_group_name_H-M_alt        'P 42/n m c'
_space_group_name_Hall           '-P 4ac 2a'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x, z+1/2'
'-x+1/2, -y+1/2, z'
'y, -x+1/2, z+1/2'
'x+1/2, -y, -z'
'-x, y+1/2, -z'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'y-1/2, -x, -z-1/2'
'x-1/2, y-1/2, -z'
'-y, x-1/2, -z-1/2'
'-x-1/2, y, z'
'x, -y-1/2, z'
'-y-1/2, -x-1/2, z-1/2'
'y, x, z-1/2'

_cell_length_a                   7.5821(2)
_cell_length_b                   7.5821(2)
_cell_length_c                   20.4761(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1177.13(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      33.60
_cell_measurement_theta_min      2.86
_shelx_estimated_absorpt_T_max   0.716
_shelx_estimated_absorpt_T_min   0.267
_exptl_absorpt_coefficient_mu    17.930
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_correction_T_min  0.4756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1544 before and 0.0743 after correction.
The Ratio of minimum to maximum transmission is 0.6369.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.583
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1131
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            33459
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.986
_diffrn_reflns_theta_min         2.865
_diffrn_ambient_temperature      299.08
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                717
_reflns_number_total             987
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.974
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       0.00051(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_reflns         987
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0166
_refine_ls_restrained_S_all      1.171
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0123P)²+2.2645P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0344
_refine_ls_wR_factor_ref         0.0460
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{I1, Cl1}
2. Uiso/Uaniso restraints and constraints
Uanis(I1) = Uanis(Cl1)
3. Others
 Sof(I1)=0.5*(1-FVAR(2))
 Sof(Cl1)=0.5*FVAR(2)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_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
Ga1 Ga 0.750000 0.49759(5) 0.18388(2) 0.01552(10) Uani 1 2 d S T P . .
Se3 Se 0.750000 0.250000 0.11192(3) 0.02142(14) Uani 1 4 d S T P . .
Se2 Se 0.49009(3) 0.50991(3) 0.250000 0.02015(10) Uani 1 2 d S T P . .
Se1 Se 0.750000 0.750000 0.11352(3) 0.01933(13) Uani 1 4 d S T P . .
Cl1 Cl 0.750000 0.49996(11) -0.05768(4) 0.0261(3) Uani 0.9075(19) 2 d S T P . .
Na2 Na 0.4987(3) 0.250000 0.00012(9) 0.0368(4) Uani 1 2 d S T P . .
Na3 Na 0.250000 0.250000 0.16304(15) 0.0524(9) Uani 1 4 d S T P . .
Na1 Na 0.250000 0.750000 0.15923(16) 0.0571(10) Uani 1 4 d S T P . .
I1 I 0.750000 0.49996(11) -0.05768(4) 0.0261(3) Uani 0.0925(19) 2 d S T P . .


_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
Ga1 Se3 2.3865(5) . ?
Ga1 Se2 2.3927(3) . ?
Ga1 Se2 2.3927(3) 10_666 ?
Ga1 Se1 2.3955(5) . ?
Se3 Na2 2.978(2) 3_655 ?
Se3 Na2 2.978(2) . ?
Se2 Na3 3.2199(17) . ?
Se2 Na3 3.2199(17) 10_666 ?
Se2 Na1 3.1752(19) . ?
Se2 Na1 3.1752(19) 10_566 ?
Se1 Na2 2.995(2) 11_665 ?
Se1 Na2 2.995(2) 9_665 ?
Na2 Na2 3.772(5) 3 ?
Na2 Na2 3.79110(10) 9_655 ?
Na2 Na2 3.810(5) 3_655 ?
Na2 Na2 3.79110(11) 9_665 ?
Na2 Na1 3.779(3) 9_665 ?
Na2 I1 2.9363(19) . ?
Na3 Na1 3.79185(14) . ?
Na3 Na1 3.79185(14) 1_545 ?
Na1 Na1 3.717(6) 10_566 ?

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
Se3 Ga1 Se2 112.338(12) . . ?
Se3 Ga1 Se2 112.338(12) . 10_666 ?
Se3 Ga1 Se1 104.895(19) . . ?
Se2 Ga1 Se2 110.895(16) . 10_666 ?
Se2 Ga1 Se1 108.007(14) 10_666 . ?
Se2 Ga1 Se1 108.007(14) . . ?
Ga1 Se3 Ga1 103.74(3) . 3_655 ?
Ga1 Se3 Na2 118.33(2) . . ?
Ga1 Se3 Na2 118.33(2) 3_655 . ?
Ga1 Se3 Na2 118.33(2) 3_655 3_655 ?
Ga1 Se3 Na2 118.33(2) . 3_655 ?
Na2 Se3 Na2 79.54(9) 3_655 . ?
Ga1 Se2 Ga1 104.82(2) . 12_656 ?
Ga1 Se2 Na3 80.26(4) 12_656 . ?
Ga1 Se2 Na3 97.41(4) 12_656 10_666 ?
Ga1 Se2 Na3 80.26(4) . 10_666 ?
Ga1 Se2 Na3 97.40(4) . . ?
Ga1 Se2 Na1 145.665(14) . 10_566 ?
Ga1 Se2 Na1 99.40(4) . . ?
Ga1 Se2 Na1 145.664(14) 12_656 . ?
Ga1 Se2 Na1 99.41(4) 12_656 10_566 ?
Na3 Se2 Na3 176.219(13) 10_666 . ?
Na1 Se2 Na3 110.51(3) . 10_666 ?
Na1 Se2 Na3 72.73(3) . . ?
Na1 Se2 Na3 72.73(3) 10_566 10_666 ?
Na1 Se2 Na3 110.51(3) 10_566 . ?
Na1 Se2 Na1 71.65(9) 10_566 . ?
Ga1 Se1 Ga1 106.05(3) . 3_665 ?
Ga1 Se1 Na2 117.86(2) . 11_665 ?
Ga1 Se1 Na2 117.86(2) . 9_665 ?
Ga1 Se1 Na2 117.86(2) 3_665 9_665 ?
Ga1 Se1 Na2 117.86(2) 3_665 11_665 ?
Na2 Se1 Na2 78.05(9) 9_665 11_665 ?
Se3 Na2 Se1 179.25(9) . 9_665 ?
Se3 Na2 Na2 129.77(4) . 3 ?
Se3 Na2 Na2 89.87(6) . 9_665 ?
Se3 Na2 Na2 89.87(6) . 9_655 ?
Se3 Na2 Na2 50.23(4) . 3_655 ?
Se3 Na2 Na1 109.95(7) . 9_665 ?
Se1 Na2 Na2 50.98(4) 9_665 3 ?
Se1 Na2 Na2 90.13(6) 9_665 9_655 ?
Se1 Na2 Na2 129.02(4) 9_665 3_655 ?
Se1 Na2 Na2 90.13(6) 9_665 9_665 ?
Se1 Na2 Na1 69.30(5) 9_665 9_665 ?
Cl1 Na2 Se3 83.96(6) 3_655 . ?
Cl1 Na2 Se3 95.90(5) 9_665 . ?
Cl1 Na2 Se3 95.90(5) 11 . ?
Cl1 Na2 Se1 95.48(5) 3_655 9_665 ?
Cl1 Na2 Se1 84.66(6) 9_665 9_665 ?
Cl1 Na2 Se1 84.66(6) 11 9_665 ?
Cl1 Na2 Cl1 99.353(10) 11 3_655 ?
Cl1 Na2 Cl1 179.72(8) 9_665 3_655 ?
Cl1 Na2 Cl1 80.90(7) 11 9_665 ?
Cl1 Na2 Na2 49.81(4) 11 3 ?
Cl1 Na2 Na2 49.81(4) 9_665 3 ?
Cl1 Na2 Na2 129.91(10) 3_655 9_665 ?
Cl1 Na2 Na2 130.19(4) 9_665 3_655 ?
Cl1 Na2 Na2 49.84(4) 9_665 9_665 ?
Cl1 Na2 Na2 130.45(4) 3_655 3 ?
Cl1 Na2 Na2 130.74(10) 11 9_665 ?
Cl1 Na2 Na2 130.19(4) 11 3_655 ?
Cl1 Na2 Na2 49.55(4) 3_655 3_655 ?
Cl1 Na2 Na2 130.74(10) 9_665 9_655 ?
Cl1 Na2 Na2 49.51(4) 3_655 9_655 ?
Cl1 Na2 Na2 49.84(4) 11 9_655 ?
Cl1 Na2 Na1 47.53(4) 3_655 9_665 ?
Cl1 Na2 Na1 132.35(4) 11 9_665 ?
Cl1 Na2 Na1 132.35(4) 9_665 9_665 ?
Cl1 Na2 I1 80.40(6) 3_655 . ?
Cl1 Na2 I1 179.72(8) 11 . ?
Cl1 Na2 I1 99.354(10) 9_665 . ?
Na2 Na2 Na2 89.71(7) 9_665 3_655 ?
Na2 Na2 Na2 89.71(7) 9_655 3_655 ?
Na2 Na2 Na2 90.29(7) 3 9_655 ?
Na2 Na2 Na2 180.0 3 3_655 ?
Na2 Na2 Na2 179.40(15) 9_665 9_655 ?
Na2 Na2 Na2 90.29(7) 3 9_665 ?
Na2 Na2 Na1 120.28(4) 3 9_665 ?
Na1 Na2 Na2 89.79(6) 9_665 9_665 ?
Na1 Na2 Na2 89.79(6) 9_665 9_655 ?
Na1 Na2 Na2 59.72(4) 9_665 3_655 ?
I1 Na2 Se3 83.96(6) . . ?
I1 Na2 Se1 95.48(5) . 9_665 ?
I1 Na2 Na2 129.91(10) . 9_655 ?
I1 Na2 Na2 130.45(4) . 3 ?
I1 Na2 Na2 49.51(4) . 9_665 ?
I1 Na2 Na2 49.55(4) . 3_655 ?
I1 Na2 Na1 47.53(4) . 9_665 ?
Se2 Na3 Se2 112.85(9) 10_566 12_656 ?
Se2 Na3 Se2 75.47(5) 12_656 . ?
Se2 Na3 Se2 112.85(9) 3 . ?
Se2 Na3 Se2 68.86(4) 10_566 . ?
Se2 Na3 Se2 68.85(4) 12_656 3 ?
Se2 Na3 Se2 75.47(5) 10_566 3 ?
Se2 Na3 Na2 101.72(4) . . ?
Se2 Na3 Na2 101.72(4) 3 3 ?
Se2 Na3 Na2 139.43(5) 12_656 3 ?
Se2 Na3 Na2 101.72(4) 12_656 . ?
Se2 Na3 Na2 139.43(5) 3 . ?
Se2 Na3 Na2 139.43(5) . 3 ?
Se2 Na3 Na2 139.43(5) 10_566 . ?
Se2 Na3 Na2 101.72(4) 10_566 3 ?
Se2 Na3 Na1 53.09(4) 12_656 1_545 ?
Se2 Na3 Na1 128.55(7) . 1_545 ?
Se2 Na3 Na1 53.09(4) 3 1_545 ?
Se2 Na3 Na1 53.09(4) . . ?
Se2 Na3 Na1 128.55(7) 10_566 1_545 ?
Se2 Na3 Na1 53.09(4) 10_566 . ?
Se2 Na3 Na1 128.55(7) 3 . ?
Se2 Na3 Na1 128.55(7) 12_656 . ?
Cl1 Na3 Se2 145.02(4) 9_665 12_656 ?
Cl1 Na3 Se2 145.02(4) 11 . ?
Cl1 Na3 Se2 90.654(16) 9_665 10_566 ?
Cl1 Na3 Se2 145.02(4) 9_665 3 ?
Cl1 Na3 Se2 90.654(16) 11 3 ?
Cl1 Na3 Se2 90.654(16) 11 12_656 ?
Cl1 Na3 Se2 90.654(16) 9_665 . ?
Cl1 Na3 Se2 145.02(4) 11 10_566 ?
Cl1 Na3 Cl1 82.61(9) 11 9_665 ?
Cl1 Na3 Na2 49.16(5) 11 . ?
Cl1 Na3 Na2 49.16(5) 9_665 3 ?
Cl1 Na3 Na2 49.16(5) 9_665 . ?
Cl1 Na3 Na2 49.16(5) 11 3 ?
Cl1 Na3 Na1 47.52(5) 11 1_545 ?
Cl1 Na3 Na1 130.13(11) 9_665 1_545 ?
Cl1 Na3 Na1 130.13(11) 11 . ?
Cl1 Na3 Na1 47.52(5) 9_665 . ?
Na2 Na3 Na2 58.96(8) 3 . ?
Na1 Na3 Na2 88.98(6) 1_545 . ?
Na1 Na3 Na2 88.97(6) . . ?
Na1 Na3 Na2 88.97(6) . 3 ?
Na1 Na3 Na2 88.98(6) 1_545 3 ?
Na1 Na3 Na1 177.65(14) 1_545 . ?
Se2 Na1 Se2 69.96(5) 12_666 . ?
Se2 Na1 Se2 69.96(5) 10_566 . ?
Se2 Na1 Se2 69.96(5) 12_666 3_565 ?
Se2 Na1 Se2 108.35(9) 12_666 10_566 ?
Se2 Na1 Se2 69.96(5) 10_566 3_565 ?
Se2 Na1 Se2 108.35(9) 3_565 . ?
Se2 Na1 Na2 142.61(5) 12_666 11_565 ?
Se2 Na1 Na2 102.50(4) 10_566 11_565 ?
Se2 Na1 Na2 102.50(4) 12_666 9_665 ?
Se2 Na1 Na2 142.61(5) 10_566 9_665 ?
Se2 Na1 Na2 142.61(5) 3_565 9_665 ?
Se2 Na1 Na2 102.50(4) . 9_665 ?
Se2 Na1 Na2 142.61(5) . 11_565 ?
Se2 Na1 Na2 102.50(4) 3_565 11_565 ?
Se2 Na1 Na3 54.18(4) . . ?
Se2 Na1 Na3 54.18(4) 3_565 1_565 ?
Se2 Na1 Na3 54.18(4) 12_666 1_565 ?
Se2 Na1 Na3 124.14(7) 12_666 . ?
Se2 Na1 Na3 124.14(7) 3_565 . ?
Se2 Na1 Na3 124.14(7) 10_566 1_565 ?
Se2 Na1 Na3 124.14(7) . 1_565 ?
Se2 Na1 Na3 54.18(4) 10_566 . ?
Se2 Na1 Na1 54.17(5) . 10_566 ?
Se2 Na1 Na1 54.17(5) 10_566 10_566 ?
Se2 Na1 Na1 54.17(5) 3_565 10_566 ?
Se2 Na1 Na1 54.17(5) 12_666 10_566 ?
Cl1 Na1 Se2 144.96(3) 9_665 12_666 ?
Cl1 Na1 Se2 92.661(15) 11_565 3_565 ?
Cl1 Na1 Se2 92.661(15) 9_665 . ?
Cl1 Na1 Se2 144.96(3) 11_565 . ?
Cl1 Na1 Se2 144.96(3) 9_665 3_565 ?
Cl1 Na1 Se2 92.662(15) 9_665 10_566 ?
Cl1 Na1 Se2 144.96(3) 11_565 10_566 ?
Cl1 Na1 Se2 92.662(15) 11_565 12_666 ?
Cl1 Na1 Cl1 84.69(9) 9_665 11_565 ?
Cl1 Na1 Na2 50.34(5) 11_565 11_565 ?
Cl1 Na1 Na2 50.34(5) 9_665 11_565 ?
Cl1 Na1 Na2 50.34(5) 9_665 9_665 ?
Cl1 Na1 Na2 50.34(5) 11_565 9_665 ?
Cl1 Na1 Na3 48.83(5) 9_665 . ?
Cl1 Na1 Na3 133.52(11) 11_565 . ?
Cl1 Na1 Na3 48.83(5) 11_565 1_565 ?
Cl1 Na1 Na3 133.52(11) 9_665 1_565 ?
Cl1 Na1 Na1 137.66(5) 11_565 10_566 ?
Cl1 Na1 Na1 137.66(5) 9_665 10_566 ?
Na2 Na1 Na2 60.56(8) 11_565 9_665 ?
Na2 Na1 Na3 91.02(6) 9_665 1_565 ?
Na2 Na1 Na3 91.02(6) 11_565 1_565 ?
Na2 Na1 Na3 91.02(6) 11_565 . ?
Na2 Na1 Na3 91.02(6) 9_665 . ?
Na3 Na1 Na3 177.64(14) 1_565 . ?
Na1 Na1 Na2 149.72(4) 10_566 9_665 ?
Na1 Na1 Na2 149.72(4) 10_566 11_565 ?
Na1 Na1 Na3 88.82(7) 10_566 . ?
Na1 Na1 Na3 88.82(7) 10_566 1_565 ?
Na2 I1 Na2 80.646(10) 11_665 3_655 ?
Na2 I1 Na2 80.647(10) 9_665 . ?
Na2 I1 Na2 132.45(3) 9_665 3_655 ?
Na2 I1 Na2 80.91(8) . 3_655 ?
Na2 I1 Na2 80.38(8) 11_665 9_665 ?
Na2 I1 Na2 132.45(3) 11_665 . ?
Na3 I1 Na2 136.79(4) 9_665 3_655 ?
Na3 I1 Na2 136.79(4) 9_665 . ?
Na3 I1 Na2 82.80(5) 9_665 9_665 ?
Na3 I1 Na2 82.80(5) 9_665 11_665 ?
Na1 I1 Na2 137.31(4) 9_665 9_665 ?
Na1 I1 Na2 82.13(5) 9_665 3_655 ?
Na1 I1 Na2 82.13(5) 9_665 . ?
Na1 I1 Na2 137.31(4) 9_665 11_665 ?
Na1 I1 Na3 83.65(6) 9_665 9_665 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2235685'
loop_
_audit_author_name
_audit_author_address
'Anna Berseneva' 'University of South Carolina'
_audit_update_record             
;
2023-01-11 deposited with the CCDC.	2023-03-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cl Ga Na2 S2'
_chemical_formula_weight         215.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   7.2885(2)
_cell_length_b                   39.4434(10)
_cell_length_c                   7.2884(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2095.29(10)
_cell_formula_units_Z            16
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    9819
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      32.90

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.730
_exptl_crystal_F_000             1632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    6.547
_shelx_estimated_absorpt_T_min   0.735
_shelx_estimated_absorpt_T_max   0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2148
_exptl_absorpt_correction_T_max  0.2694
_exptl_absorpt_process_details   
;
 Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66207
_diffrn_reflns_av_unetI/netI     0.0095
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -59
_diffrn_reflns_limit_k_max       59
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.842
_diffrn_reflns_theta_max         32.489
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2158
_reflns_number_gt                1853
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0131P)²+1.3974P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2158
_refine_ls_number_parameters     80
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0178
_refine_ls_R_factor_gt           0.0134
_refine_ls_wR_factor_ref         0.0320
_refine_ls_wR_factor_gt          0.0295
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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
Ga1 Ga 0.500000 0.65833(2) 0.00365(2) 0.01249(4) Uani 1 2 d S T P . .
Ga2 Ga 0.25331(2) 0.59168(2) 0.250000 0.01240(4) Uani 1 2 d S T P . .
Cl1 Cl 1.000000 0.72059(2) 0.50005(5) 0.01956(7) Uani 1 2 d S T P . .
Cl2 Cl 0.75031(5) 0.47059(2) 0.250000 0.01952(7) Uani 1 2 d S T P . .
S1 S 0.24470(3) 0.62501(2) -0.00529(3) 0.01587(5) Uani 1 1 d . . . . .
S2 S 0.500000 0.69198(2) -0.250000 0.01596(9) Uani 1 4 d S T P . .
S3 S 0.500000 0.69334(2) 0.250000 0.01771(9) Uani 1 4 d S T P . .
S4 S 0.000000 0.55796(2) 0.250000 0.01604(9) Uani 1 4 d S T P . .
S5 S 0.500000 0.55672(2) 0.250000 0.01751(9) Uani 1 4 d S T P . .
Na1 Na 0.500000 0.500000 0.000000 0.02500(19) Uani 1 4 d S T P . .
Na2 Na 1.000000 0.500000 0.500000 0.02541(19) Uani 1 4 d S T P . .
Na3 Na 0.75149(9) 0.75026(2) 0.250000 0.02526(15) Uani 1 2 d S T P . .
Na4 Na 1.000000 0.66682(3) 0.250000 0.0365(3) Uani 1 4 d S T P . .
Na5 Na 0.500000 0.41680(3) 0.250000 0.0367(3) Uani 1 4 d S T P . .
Na6 Na 1.000000 0.66770(3) 0.750000 0.0416(3) Uani 1 4 d S T P . .
Na7 Na 1.000000 0.41774(3) 0.250000 0.0409(3) Uani 1 4 d S T P . .


_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
Ga1 S3 2.2651(3) . ?
Ga1 S2 2.2758(3) . ?
Ga1 S1 2.2791(3) . ?
Ga1 S1 2.2792(3) 12_655 ?
Ga1 Na5 3.4929(9) 9_665 ?
Ga2 S5 2.2658(3) . ?
Ga2 S4 2.2752(3) . ?
Ga2 S1 2.2791(3) 10_556 ?
Ga2 S1 2.2792(3) . ?
Ga2 Na4 3.4918(9) 1_455 ?
Cl1 Na6 2.7696(9) . ?
Cl1 Na4 2.7964(9) . ?
Cl1 Na3 2.8233(6) . ?
Cl1 Na3 2.8234(6) 3_755 ?
Cl1 Na3 2.8285(6) 15_566 ?
Cl1 Na3 2.8285(6) 13_666 ?
Cl2 Na7 2.7673(9) . ?
Cl2 Na5 2.7981(9) . ?
Cl2 Na2 2.8244(3) . ?
Cl2 Na2 2.8244(3) 2_764 ?
Cl2 Na1 2.8274(3) . ?
Cl2 Na1 2.8274(3) 2_665 ?
S1 Na6 3.0327(7) 1_454 ?
S1 Na7 3.0340(7) 9_665 ?
S1 Na4 3.0597(6) 1_455 ?
S1 Na5 3.0600(6) 9_665 ?
S2 Na3 2.9104(8) 13_665 ?
S2 Na3 2.9104(8) 15_465 ?
S3 Na3 2.8982(8) . ?
S3 Na3 2.8983(8) 3_655 ?
S4 Na2 2.9236(4) 2_664 ?
S4 Na2 2.9236(4) 1_455 ?
S5 Na1 2.8853(4) . ?
S5 Na1 2.8853(4) 2_665 ?
Na1 Na1 3.64420(10) 2_665 ?
Na1 Na1 3.64420(10) 2_664 ?
Na1 Na2 3.64425(10) 2_764 ?
Na1 Na2 3.64425(10) 2_664 ?
Na1 Na5 3.7535(9) . ?
Na1 Na5 3.7535(9) 9_665 ?
Na2 Na2 3.64420(10) 2_765 ?
Na2 Na2 3.64420(10) 2_764 ?
Na2 Na7 3.7212(10) 9_766 ?
Na2 Na7 3.7213(10) . ?
Na3 Na3 3.6225(13) 3_755 ?
Na3 Na3 3.64432(10) 13_666 ?
Na3 Na3 3.64432(10) 13_665 ?
Na3 Na3 3.6660(13) 3_655 ?
Na3 Na6 3.7191(12) 13_666 ?
Na3 Na4 3.7566(12) . ?
Na4 Na6 3.64437(10) 1_554 ?
Na4 Na6 3.64437(10) . ?
Na5 Na7 3.64444(10) . ?
Na5 Na7 3.64444(10) 1_455 ?
Na6 Na7 3.3701(15) 9_766 ?

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
S3 Ga1 S2 106.760(15) . . ?
S3 Ga1 S1 111.976(9) . . ?
S2 Ga1 S1 108.249(9) . . ?
S3 Ga1 S1 111.977(9) . 12_655 ?
S2 Ga1 S1 108.250(9) . 12_655 ?
S1 Ga1 S1 109.460(16) . 12_655 ?
S3 Ga1 Na5 159.518(14) . 9_665 ?
S2 Ga1 Na5 93.722(14) . 9_665 ?
S1 Ga1 Na5 59.707(9) . 9_665 ?
S1 Ga1 Na5 59.705(9) 12_655 9_665 ?
S5 Ga2 S4 106.756(15) . . ?
S5 Ga2 S1 111.893(9) . 10_556 ?
S4 Ga2 S1 108.348(9) . 10_556 ?
S5 Ga2 S1 111.894(9) . . ?
S4 Ga2 S1 108.349(9) . . ?
S1 Ga2 S1 109.446(17) 10_556 . ?
S5 Ga2 Na4 159.402(15) . 1_455 ?
S4 Ga2 Na4 93.842(14) . 1_455 ?
S1 Ga2 Na4 59.723(9) 10_556 1_455 ?
S1 Ga2 Na4 59.721(9) . 1_455 ?
Na6 Cl1 Na4 81.80(2) . . ?
Na6 Cl1 Na3 137.455(16) . . ?
Na4 Cl1 Na3 83.895(18) . . ?
Na6 Cl1 Na3 137.457(16) . 3_755 ?
Na4 Cl1 Na3 83.897(18) . 3_755 ?
Na3 Cl1 Na3 79.81(2) . 3_755 ?
Na6 Cl1 Na3 83.255(18) . 15_566 ?
Na4 Cl1 Na3 136.724(16) . 15_566 ?
Na3 Cl1 Na3 131.531(13) . 15_566 ?
Na3 Cl1 Na3 80.301(5) 3_755 15_566 ?
Na6 Cl1 Na3 83.255(18) . 13_666 ?
Na4 Cl1 Na3 136.723(16) . 13_666 ?
Na3 Cl1 Na3 80.302(5) . 13_666 ?
Na3 Cl1 Na3 131.528(13) 3_755 13_666 ?
Na3 Cl1 Na3 80.79(2) 15_566 13_666 ?
Na7 Cl2 Na5 81.81(2) . . ?
Na7 Cl2 Na2 83.435(14) . . ?
Na5 Cl2 Na2 137.012(8) . . ?
Na7 Cl2 Na2 83.435(14) . 2_764 ?
Na5 Cl2 Na2 137.012(8) . 2_764 ?
Na2 Cl2 Na2 80.349(9) . 2_764 ?
Na7 Cl2 Na1 137.174(8) . . ?
Na5 Cl2 Na1 83.705(14) . . ?
Na2 Cl2 Na1 131.529(14) . . ?
Na2 Cl2 Na1 80.300(6) 2_764 . ?
Na7 Cl2 Na1 137.174(8) . 2_665 ?
Na5 Cl2 Na1 83.705(14) . 2_665 ?
Na2 Cl2 Na1 80.300(6) . 2_665 ?
Na2 Cl2 Na1 131.529(14) 2_764 2_665 ?
Na1 Cl2 Na1 80.248(9) . 2_665 ?
Ga1 S1 Ga2 106.672(10) . . ?
Ga1 S1 Na6 100.179(18) . 1_454 ?
Ga2 S1 Na6 144.747(11) . 1_454 ?
Ga1 S1 Na7 144.809(11) . 9_665 ?
Ga2 S1 Na7 100.106(17) . 9_665 ?
Na6 S1 Na7 67.49(2) 1_454 9_665 ?
Ga1 S1 Na4 98.495(17) . 1_455 ?
Ga2 S1 Na4 80.242(16) . 1_455 ?
Na6 S1 Na4 73.478(14) 1_454 1_455 ?
Na7 S1 Na4 108.323(13) 9_665 1_455 ?
Ga1 S1 Na5 80.269(16) . 9_665 ?
Ga2 S1 Na5 98.521(17) . 9_665 ?
Na6 S1 Na5 108.305(13) 1_454 9_665 ?
Na7 S1 Na5 73.458(14) 9_665 9_665 ?
Na4 S1 Na5 177.956(8) 1_455 9_665 ?
Ga1 S2 Ga1 108.64(2) . 10 ?
Ga1 S2 Na3 117.163(8) . 13_665 ?
Ga1 S2 Na3 117.163(8) 10 13_665 ?
Ga1 S2 Na3 117.163(8) . 15_465 ?
Ga1 S2 Na3 117.163(8) 10 15_465 ?
Na3 S2 Na3 76.97(3) 13_665 15_465 ?
Ga1 S3 Ga1 104.88(2) 10_556 . ?
Ga1 S3 Na3 118.178(8) 10_556 . ?
Ga1 S3 Na3 118.178(8) . . ?
Ga1 S3 Na3 118.179(8) 10_556 3_655 ?
Ga1 S3 Na3 118.178(8) . 3_655 ?
Na3 S3 Na3 78.46(3) . 3_655 ?
Ga2 S4 Ga2 108.48(2) 3 . ?
Ga2 S4 Na2 117.196(5) 3 2_664 ?
Ga2 S4 Na2 117.196(5) . 2_664 ?
Ga2 S4 Na2 117.196(5) 3 1_455 ?
Ga2 S4 Na2 117.196(5) . 1_455 ?
Na2 S4 Na2 77.107(12) 2_664 1_455 ?
Ga2 S5 Ga2 105.03(2) . 3_655 ?
Ga2 S5 Na1 118.153(5) . . ?
Ga2 S5 Na1 118.153(5) 3_655 . ?
Ga2 S5 Na1 118.153(5) . 2_665 ?
Ga2 S5 Na1 118.153(5) 3_655 2_665 ?
Na1 S5 Na1 78.323(12) . 2_665 ?
Cl2 Na1 Cl2 180.0 . 9_665 ?
Cl2 Na1 Cl2 99.630(12) . 11_565 ?
Cl2 Na1 Cl2 80.369(12) 9_665 11_565 ?
Cl2 Na1 Cl2 80.370(12) . 3_655 ?
Cl2 Na1 Cl2 99.631(12) 9_665 3_655 ?
Cl2 Na1 Cl2 180.000(13) 11_565 3_655 ?
Cl2 Na1 S5 95.099(8) . 9_665 ?
Cl2 Na1 S5 84.903(8) 9_665 9_665 ?
Cl2 Na1 S5 84.903(8) 11_565 9_665 ?
Cl2 Na1 S5 95.097(8) 3_655 9_665 ?
Cl2 Na1 S5 84.902(8) . . ?
Cl2 Na1 S5 95.097(8) 9_665 . ?
Cl2 Na1 S5 95.097(8) 11_565 . ?
Cl2 Na1 S5 84.903(8) 3_655 . ?
S5 Na1 S5 180.0 9_665 . ?
Cl2 Na1 Na1 49.876(5) . 2_665 ?
Cl2 Na1 Na1 130.124(5) 9_665 2_665 ?
Cl2 Na1 Na1 130.124(5) 11_565 2_665 ?
Cl2 Na1 Na1 49.876(5) 3_655 2_665 ?
S5 Na1 Na1 129.162(6) 9_665 2_665 ?
S5 Na1 Na1 50.838(6) . 2_665 ?
Cl2 Na1 Na1 130.124(5) . 2_664 ?
Cl2 Na1 Na1 49.876(5) 9_665 2_664 ?
Cl2 Na1 Na1 49.876(5) 11_565 2_664 ?
Cl2 Na1 Na1 130.124(5) 3_655 2_664 ?
S5 Na1 Na1 50.838(6) 9_665 2_664 ?
S5 Na1 Na1 129.162(6) . 2_664 ?
Na1 Na1 Na1 180.0 2_665 2_664 ?
Cl2 Na1 Na2 49.815(6) . 2_764 ?
Cl2 Na1 Na2 130.185(6) 9_665 2_764 ?
Cl2 Na1 Na2 49.815(6) 11_565 2_764 ?
Cl2 Na1 Na2 130.185(6) 3_655 2_764 ?
S5 Na1 Na2 90.0 9_665 2_764 ?
S5 Na1 Na2 90.0 . 2_764 ?
Na1 Na1 Na2 90.0 2_665 2_764 ?
Na1 Na1 Na2 90.0 2_664 2_764 ?
Cl2 Na1 Na2 130.185(6) . 2_664 ?
Cl2 Na1 Na2 49.815(6) 9_665 2_664 ?
Cl2 Na1 Na2 130.185(6) 11_565 2_664 ?
Cl2 Na1 Na2 49.815(6) 3_655 2_664 ?
S5 Na1 Na2 90.0 9_665 2_664 ?
S5 Na1 Na2 90.0 . 2_664 ?
Na1 Na1 Na2 90.0 2_665 2_664 ?
Na1 Na1 Na2 90.0 2_664 2_664 ?
Na2 Na1 Na2 180.0 2_764 2_664 ?
Cl2 Na1 Na5 47.815(8) . . ?
Cl2 Na1 Na5 132.187(8) 9_665 . ?
Cl2 Na1 Na5 132.187(8) 11_565 . ?
Cl2 Na1 Na5 47.813(8) 3_655 . ?
S5 Na1 Na5 68.203(10) 9_665 . ?
S5 Na1 Na5 111.797(10) . . ?
Na1 Na1 Na5 60.959(8) 2_665 . ?
Na1 Na1 Na5 119.041(8) 2_664 . ?
Na2 Na1 Na5 90.0 2_764 . ?
Na2 Na1 Na5 90.0 2_664 . ?
Cl2 Na1 Na5 132.185(8) . 9_665 ?
Cl2 Na1 Na5 47.813(8) 9_665 9_665 ?
Cl2 Na1 Na5 47.813(8) 11_565 9_665 ?
Cl2 Na1 Na5 132.187(8) 3_655 9_665 ?
S5 Na1 Na5 111.797(10) 9_665 9_665 ?
S5 Na1 Na5 68.203(10) . 9_665 ?
Na1 Na1 Na5 119.041(8) 2_665 9_665 ?
Na1 Na1 Na5 60.959(8) 2_664 9_665 ?
Na2 Na1 Na5 90.0 2_764 9_665 ?
Na2 Na1 Na5 90.0 2_664 9_665 ?
Na5 Na1 Na5 180.0 . 9_665 ?
Cl2 Na2 Cl2 180.0 . 9_766 ?
Cl2 Na2 Cl2 99.771(12) . 11_566 ?
Cl2 Na2 Cl2 80.228(12) 9_766 11_566 ?
Cl2 Na2 Cl2 80.229(12) . 3_755 ?
Cl2 Na2 Cl2 99.772(12) 9_766 3_755 ?
Cl2 Na2 Cl2 180.0 11_566 3_755 ?
Cl2 Na2 S4 94.638(8) . 9_666 ?
Cl2 Na2 S4 85.363(8) 9_766 9_666 ?
Cl2 Na2 S4 85.363(8) 11_566 9_666 ?
Cl2 Na2 S4 94.637(8) 3_755 9_666 ?
Cl2 Na2 S4 85.362(8) . 1_655 ?
Cl2 Na2 S4 94.637(8) 9_766 1_655 ?
Cl2 Na2 S4 94.637(8) 11_566 1_655 ?
Cl2 Na2 S4 85.363(8) 3_755 1_655 ?
S4 Na2 S4 180.000(12) 9_666 1_655 ?
Cl2 Na2 Na2 130.175(5) . 2_765 ?
Cl2 Na2 Na2 49.826(5) 9_766 2_765 ?
Cl2 Na2 Na2 49.826(5) 11_566 2_765 ?
Cl2 Na2 Na2 130.174(5) 3_755 2_765 ?
S4 Na2 Na2 51.448(6) 9_666 2_765 ?
S4 Na2 Na2 128.552(6) 1_655 2_765 ?
Cl2 Na2 Na2 49.825(5) . 2_764 ?
Cl2 Na2 Na2 130.174(5) 9_766 2_764 ?
Cl2 Na2 Na2 130.174(5) 11_566 2_764 ?
Cl2 Na2 Na2 49.826(5) 3_755 2_764 ?
S4 Na2 Na2 128.552(6) 9_666 2_764 ?
S4 Na2 Na2 51.448(6) 1_655 2_764 ?
Na2 Na2 Na2 180.0 2_765 2_764 ?
Cl2 Na2 Na1 49.885(6) . 2_665 ?
Cl2 Na2 Na1 130.114(6) 9_766 2_665 ?
Cl2 Na2 Na1 49.886(6) 11_566 2_665 ?
Cl2 Na2 Na1 130.114(6) 3_755 2_665 ?
S4 Na2 Na1 90.0 9_666 2_665 ?
S4 Na2 Na1 90.0 1_655 2_665 ?
Na2 Na2 Na1 90.0 2_765 2_665 ?
Na2 Na2 Na1 90.0 2_764 2_665 ?
Cl2 Na2 Na1 130.115(6) . 2_765 ?
Cl2 Na2 Na1 49.886(6) 9_766 2_765 ?
Cl2 Na2 Na1 130.114(6) 11_566 2_765 ?
Cl2 Na2 Na1 49.886(6) 3_755 2_765 ?
S4 Na2 Na1 90.0 9_666 2_765 ?
S4 Na2 Na1 90.0 1_655 2_765 ?
Na2 Na2 Na1 90.0 2_765 2_765 ?
Na2 Na2 Na1 90.0 2_764 2_765 ?
Na1 Na2 Na1 180.0 2_665 2_765 ?
Cl2 Na2 Na7 132.375(8) . 9_766 ?
Cl2 Na2 Na7 47.623(8) 9_766 9_766 ?
Cl2 Na2 Na7 47.623(8) 11_566 9_766 ?
Cl2 Na2 Na7 132.376(8) 3_755 9_766 ?
S4 Na2 Na7 112.131(10) 9_666 9_766 ?
S4 Na2 Na7 67.869(10) 1_655 9_766 ?
Na2 Na2 Na7 60.682(8) 2_765 9_766 ?
Na2 Na2 Na7 119.318(8) 2_764 9_766 ?
Na1 Na2 Na7 90.0 2_665 9_766 ?
Na1 Na2 Na7 90.0 2_765 9_766 ?
Cl2 Na2 Na7 47.625(8) . . ?
Cl2 Na2 Na7 132.376(8) 9_766 . ?
Cl2 Na2 Na7 132.376(8) 11_566 . ?
Cl2 Na2 Na7 47.624(8) 3_755 . ?
S4 Na2 Na7 67.869(10) 9_666 . ?
S4 Na2 Na7 112.131(10) 1_655 . ?
Na2 Na2 Na7 119.317(8) 2_765 . ?
Na2 Na2 Na7 60.683(8) 2_764 . ?
Na1 Na2 Na7 90.0 2_665 . ?
Na1 Na2 Na7 90.0 2_765 . ?
Na7 Na2 Na7 180.0 9_766 . ?
Cl1 Na3 Cl1 80.41(2) . 10_556 ?
Cl1 Na3 Cl1 179.41(3) . 6_664 ?
Cl1 Na3 Cl1 99.700(5) 10_556 6_664 ?
Cl1 Na3 Cl1 99.700(5) . 13_666 ?
Cl1 Na3 Cl1 179.41(3) 10_556 13_666 ?
Cl1 Na3 Cl1 80.19(2) 6_664 13_666 ?
Cl1 Na3 S3 94.861(19) . . ?
Cl1 Na3 S3 94.86(2) 10_556 . ?
Cl1 Na3 S3 84.553(18) 6_664 . ?
Cl1 Na3 S3 84.553(18) 13_666 . ?
Cl1 Na3 S2 85.707(18) . 13_665 ?
Cl1 Na3 S2 85.709(18) 10_556 13_665 ?
Cl1 Na3 S2 94.879(19) 6_664 13_665 ?
Cl1 Na3 S2 94.879(19) 13_666 13_665 ?
S3 Na3 S2 179.25(3) . 13_665 ?
Cl1 Na3 Na3 50.095(13) . 3_755 ?
Cl1 Na3 Na3 50.095(13) 10_556 3_755 ?
Cl1 Na3 Na3 130.391(12) 6_664 3_755 ?
Cl1 Na3 Na3 130.391(12) 13_666 3_755 ?
S3 Na3 Na3 129.234(15) . 3_755 ?
S2 Na3 Na3 51.512(14) 13_665 3_755 ?
Cl1 Na3 Na3 49.911(13) . 13_666 ?
Cl1 Na3 Na3 130.32(3) 10_556 13_666 ?
Cl1 Na3 Na3 129.97(3) 6_664 13_666 ?
Cl1 Na3 Na3 49.789(13) 13_666 13_666 ?
S3 Na3 Na3 89.54(2) . 13_666 ?
S2 Na3 Na3 90.46(2) 13_665 13_666 ?
Na3 Na3 Na3 90.34(2) 3_755 13_666 ?
Cl1 Na3 Na3 130.32(3) . 13_665 ?
Cl1 Na3 Na3 49.912(13) 10_556 13_665 ?
Cl1 Na3 Na3 49.789(14) 6_664 13_665 ?
Cl1 Na3 Na3 129.97(3) 13_666 13_665 ?
S3 Na3 Na3 89.54(2) . 13_665 ?
S2 Na3 Na3 90.46(2) 13_665 13_665 ?
Na3 Na3 Na3 90.34(2) 3_755 13_665 ?
Na3 Na3 Na3 179.07(5) 13_666 13_665 ?
Cl1 Na3 Na3 129.908(13) . 3_655 ?
Cl1 Na3 Na3 129.907(13) 10_556 3_655 ?
Cl1 Na3 Na3 49.606(13) 6_664 3_655 ?
Cl1 Na3 Na3 49.606(12) 13_666 3_655 ?
S3 Na3 Na3 50.770(15) . 3_655 ?
S2 Na3 Na3 128.484(14) 13_665 3_655 ?
Na3 Na3 Na3 180.0 3_755 3_655 ?
Na3 Na3 Na3 89.66(2) 13_666 3_655 ?
Na3 Na3 Na3 89.66(2) 13_665 3_655 ?
Cl1 Na3 Na6 132.593(16) . 13_666 ?
Cl1 Na3 Na6 132.594(16) 10_556 13_666 ?
Cl1 Na3 Na6 47.691(13) 6_664 13_666 ?
Cl1 Na3 Na6 47.691(13) 13_666 13_666 ?
S3 Na3 Na6 111.24(2) . 13_666 ?
S2 Na3 Na6 68.015(17) 13_665 13_666 ?
Na3 Na3 Na6 119.526(13) 3_755 13_666 ?
Na3 Na3 Na6 90.11(2) 13_666 13_666 ?
Na3 Na3 Na6 90.11(2) 13_665 13_666 ?
Na3 Na3 Na6 60.470(13) 3_655 13_666 ?
Cl1 Na3 Na4 47.748(13) . . ?
Cl1 Na3 Na4 47.746(13) 10_556 . ?
Cl1 Na3 Na4 131.961(17) 6_664 . ?
Cl1 Na3 Na4 131.961(17) 13_666 . ?
S3 Na3 Na4 68.059(17) . . ?
S2 Na3 Na4 112.69(2) 13_665 . ?
Na3 Na3 Na4 61.176(13) 3_755 . ?
Na3 Na3 Na4 89.89(2) 13_666 . ?
Na3 Na3 Na4 89.89(2) 13_665 . ?
Na3 Na3 Na4 118.829(13) 3_655 . ?
Na6 Na3 Na4 179.30(2) 13_666 . ?
Cl1 Na4 Cl1 81.34(3) 10_556 . ?
Cl1 Na4 S1 90.715(9) 10_556 12_655 ?
Cl1 Na4 S1 143.619(15) . 12_655 ?
Cl1 Na4 S1 143.619(15) 10_556 10_656 ?
Cl1 Na4 S1 90.716(8) . 10_656 ?
S1 Na4 S1 114.77(4) 12_655 10_656 ?
Cl1 Na4 S1 143.619(15) 10_556 3_655 ?
Cl1 Na4 S1 90.716(9) . 3_655 ?
S1 Na4 S1 74.903(19) 12_655 3_655 ?
S1 Na4 S1 71.305(18) 10_656 3_655 ?
Cl1 Na4 S1 90.715(8) 10_556 1_655 ?
Cl1 Na4 S1 143.619(15) . 1_655 ?
S1 Na4 S1 71.305(18) 12_655 1_655 ?
S1 Na4 S1 74.903(19) 10_656 1_655 ?
S1 Na4 S1 114.77(4) 3_655 1_655 ?
Cl1 Na4 Ga2 130.074(8) 10_556 3_655 ?
Cl1 Na4 Ga2 130.075(8) . 3_655 ?
S1 Na4 Ga2 40.035(12) 12_655 3_655 ?
S1 Na4 Ga2 81.41(2) 10_656 3_655 ?
S1 Na4 Ga2 40.035(12) 3_655 3_655 ?
S1 Na4 Ga2 81.41(2) 1_655 3_655 ?
Cl1 Na4 Ga2 130.074(8) 10_556 1_655 ?
Cl1 Na4 Ga2 130.075(8) . 1_655 ?
S1 Na4 Ga2 81.41(2) 12_655 1_655 ?
S1 Na4 Ga2 40.035(12) 10_656 1_655 ?
S1 Na4 Ga2 81.41(2) 3_655 1_655 ?
S1 Na4 Ga2 40.035(12) 1_655 1_655 ?
Ga2 Na4 Ga2 63.84(2) 3_655 1_655 ?
Cl1 Na4 Na6 48.780(19) 10_556 1_554 ?
Cl1 Na4 Na6 130.12(4) . 1_554 ?
S1 Na4 Na6 52.922(13) 12_655 1_554 ?
S1 Na4 Na6 127.82(2) 10_656 1_554 ?
S1 Na4 Na6 127.82(2) 3_655 1_554 ?
S1 Na4 Na6 52.922(13) 1_655 1_554 ?
Ga2 Na4 Na6 90.46(2) 3_655 1_554 ?
Ga2 Na4 Na6 90.46(2) 1_655 1_554 ?
Cl1 Na4 Na6 130.12(4) 10_556 . ?
Cl1 Na4 Na6 48.780(19) . . ?
S1 Na4 Na6 127.82(2) 12_655 . ?
S1 Na4 Na6 52.922(13) 10_656 . ?
S1 Na4 Na6 52.922(13) 3_655 . ?
S1 Na4 Na6 127.82(2) 1_655 . ?
Ga2 Na4 Na6 90.47(2) 3_655 . ?
Ga2 Na4 Na6 90.47(2) 1_655 . ?
Na6 Na4 Na6 178.90(5) 1_554 . ?
Cl1 Na4 Na3 48.359(17) 10_556 . ?
Cl1 Na4 Na3 48.358(17) . . ?
S1 Na4 Na3 101.020(14) 12_655 . ?
S1 Na4 Na3 138.870(18) 10_656 . ?
S1 Na4 Na3 101.020(14) 3_655 . ?
S1 Na4 Na3 138.870(18) 1_655 . ?
Ga2 Na4 Na3 119.255(11) 3_655 . ?
Ga2 Na4 Na3 176.91(2) 1_655 . ?
Na6 Na4 Na3 89.52(2) 1_554 . ?
Na6 Na4 Na3 89.52(2) . . ?
Cl1 Na4 Na3 48.358(17) 10_556 3_755 ?
Cl1 Na4 Na3 48.357(17) . 3_755 ?
S1 Na4 Na3 138.870(19) 12_655 3_755 ?
S1 Na4 Na3 101.020(14) 10_656 3_755 ?
S1 Na4 Na3 138.870(19) 3_655 3_755 ?
S1 Na4 Na3 101.020(14) 1_655 3_755 ?
Ga2 Na4 Na3 176.91(2) 3_655 3_755 ?
Ga2 Na4 Na3 119.255(11) 1_655 3_755 ?
Na6 Na4 Na3 89.52(2) 1_554 3_755 ?
Na6 Na4 Na3 89.52(2) . 3_755 ?
Na3 Na4 Na3 57.65(3) . 3_755 ?
Cl2 Na5 Cl2 81.39(3) 3_655 . ?
Cl2 Na5 S1 90.695(8) 3_655 4_565 ?
Cl2 Na5 S1 143.622(14) . 4_565 ?
Cl2 Na5 S1 143.623(14) 3_655 2_665 ?
Cl2 Na5 S1 90.696(8) . 2_665 ?
S1 Na5 S1 114.78(3) 4_565 2_665 ?
Cl2 Na5 S1 90.695(9) 3_655 11_566 ?
Cl2 Na5 S1 143.622(14) . 11_566 ?
S1 Na5 S1 71.306(18) 4_565 11_566 ?
S1 Na5 S1 74.906(19) 2_665 11_566 ?
Cl2 Na5 S1 143.623(14) 3_655 9_665 ?
Cl2 Na5 S1 90.696(8) . 9_665 ?
S1 Na5 S1 74.906(19) 4_565 9_665 ?
S1 Na5 S1 71.306(18) 2_665 9_665 ?
S1 Na5 S1 114.78(3) 11_566 9_665 ?
Cl2 Na5 Ga1 130.038(8) 3_655 9_665 ?
Cl2 Na5 Ga1 130.039(8) . 9_665 ?
S1 Na5 Ga1 40.025(12) 4_565 9_665 ?
S1 Na5 Ga1 81.44(2) 2_665 9_665 ?
S1 Na5 Ga1 81.44(2) 11_566 9_665 ?
S1 Na5 Ga1 40.025(12) 9_665 9_665 ?
Cl2 Na5 Ga1 130.038(8) 3_655 2_665 ?
Cl2 Na5 Ga1 130.039(8) . 2_665 ?
S1 Na5 Ga1 81.44(2) 4_565 2_665 ?
S1 Na5 Ga1 40.025(12) 2_665 2_665 ?
S1 Na5 Ga1 40.025(12) 11_566 2_665 ?
S1 Na5 Ga1 81.44(2) 9_665 2_665 ?
Ga1 Na5 Ga1 63.911(19) 9_665 2_665 ?
Cl2 Na5 Na7 130.11(3) 3_655 . ?
Cl2 Na5 Na7 48.727(19) . . ?
S1 Na5 Na7 127.85(2) 4_565 . ?
S1 Na5 Na7 52.942(13) 2_665 . ?
S1 Na5 Na7 127.85(2) 11_566 . ?
S1 Na5 Na7 52.942(13) 9_665 . ?
Ga1 Na5 Na7 90.492(19) 9_665 . ?
Ga1 Na5 Na7 90.492(19) 2_665 . ?
Cl2 Na5 Na7 48.725(19) 3_655 1_455 ?
Cl2 Na5 Na7 130.11(3) . 1_455 ?
S1 Na5 Na7 52.943(13) 4_565 1_455 ?
S1 Na5 Na7 127.85(2) 2_665 1_455 ?
S1 Na5 Na7 52.943(13) 11_566 1_455 ?
S1 Na5 Na7 127.85(2) 9_665 1_455 ?
Ga1 Na5 Na7 90.493(19) 9_665 1_455 ?
Ga1 Na5 Na7 90.493(19) 2_665 1_455 ?
Na7 Na5 Na7 178.84(5) . 1_455 ?
Cl2 Na5 Na1 48.481(16) 3_655 2_665 ?
Cl2 Na5 Na1 48.480(16) . 2_665 ?
S1 Na5 Na1 138.950(18) 4_565 2_665 ?
S1 Na5 Na1 100.850(11) 2_665 2_665 ?
S1 Na5 Na1 100.850(11) 11_566 2_665 ?
S1 Na5 Na1 138.950(18) 9_665 2_665 ?
Ga1 Na5 Na1 177.086(17) 9_665 2_665 ?
Ga1 Na5 Na1 119.003(3) 2_665 2_665 ?
Na7 Na5 Na1 89.49(2) . 2_665 ?
Na7 Na5 Na1 89.49(2) 1_455 2_665 ?
Cl2 Na5 Na1 48.481(16) 3_655 . ?
Cl2 Na5 Na1 48.480(16) . . ?
S1 Na5 Na1 100.850(11) 4_565 . ?
S1 Na5 Na1 138.950(18) 2_665 . ?
S1 Na5 Na1 138.950(18) 11_566 . ?
S1 Na5 Na1 100.850(11) 9_665 . ?
Ga1 Na5 Na1 119.003(3) 9_665 . ?
Ga1 Na5 Na1 177.086(17) 2_665 . ?
Na7 Na5 Na1 89.49(2) . . ?
Na7 Na5 Na1 89.49(2) 1_455 . ?
Na1 Na5 Na1 58.083(16) 2_665 . ?
Cl1 Na6 Cl1 82.26(3) 10_557 . ?
Cl1 Na6 S1 143.617(14) 10_557 3_655 ?
Cl1 Na6 S1 91.801(9) . 3_655 ?
Cl1 Na6 S1 91.800(9) 10_557 12_656 ?
Cl1 Na6 S1 143.617(14) . 12_656 ?
S1 Na6 S1 72.04(2) 3_655 12_656 ?
Cl1 Na6 S1 91.800(9) 10_557 1_656 ?
Cl1 Na6 S1 143.617(14) . 1_656 ?
S1 Na6 S1 112.54(4) 3_655 1_656 ?
S1 Na6 S1 72.039(19) 12_656 1_656 ?
Cl1 Na6 S1 143.617(14) 10_557 10_656 ?
Cl1 Na6 S1 91.801(9) . 10_656 ?
S1 Na6 S1 72.039(19) 3_655 10_656 ?
S1 Na6 S1 112.54(4) 12_656 10_656 ?
S1 Na6 S1 72.043(19) 1_656 10_656 ?
Cl1 Na6 Na7 138.869(17) 10_557 9_766 ?
Cl1 Na6 Na7 138.870(17) . 9_766 ?
S1 Na6 Na7 56.270(18) 3_655 9_766 ?
S1 Na6 Na7 56.270(18) 12_656 9_766 ?
S1 Na6 Na7 56.270(18) 1_656 9_766 ?
S1 Na6 Na7 56.270(18) 10_656 9_766 ?
Cl1 Na6 Na4 131.68(4) 10_557 . ?
Cl1 Na6 Na4 49.419(19) . . ?
S1 Na6 Na4 53.603(13) 3_655 . ?
S1 Na6 Na4 125.64(2) 12_656 . ?
S1 Na6 Na4 125.64(2) 1_656 . ?
S1 Na6 Na4 53.603(13) 10_656 . ?
Na7 Na6 Na4 89.45(2) 9_766 . ?
Cl1 Na6 Na4 49.419(19) 10_557 1_556 ?
Cl1 Na6 Na4 131.68(4) . 1_556 ?
S1 Na6 Na4 125.64(2) 3_655 1_556 ?
S1 Na6 Na4 53.602(13) 12_656 1_556 ?
S1 Na6 Na4 53.602(13) 1_656 1_556 ?
S1 Na6 Na4 125.64(2) 10_656 1_556 ?
Na7 Na6 Na4 89.45(2) 9_766 1_556 ?
Na4 Na6 Na4 178.90(5) . 1_556 ?
Cl1 Na6 Na3 49.052(18) 10_557 15_566 ?
Cl1 Na6 Na3 49.051(18) . 15_566 ?
S1 Na6 Na3 140.623(19) 3_655 15_566 ?
S1 Na6 Na3 140.623(19) 12_656 15_566 ?
S1 Na6 Na3 101.146(14) 1_656 15_566 ?
S1 Na6 Na3 101.146(14) 10_656 15_566 ?
Na7 Na6 Na3 150.471(14) 9_766 15_566 ?
Na4 Na6 Na3 90.48(2) . 15_566 ?
Na4 Na6 Na3 90.48(2) 1_556 15_566 ?
Cl1 Na6 Na3 49.052(18) 10_557 13_666 ?
Cl1 Na6 Na3 49.051(18) . 13_666 ?
S1 Na6 Na3 101.146(14) 3_655 13_666 ?
S1 Na6 Na3 101.146(14) 12_656 13_666 ?
S1 Na6 Na3 140.623(19) 1_656 13_666 ?
S1 Na6 Na3 140.623(19) 10_656 13_666 ?
Na7 Na6 Na3 150.471(14) 9_766 13_666 ?
Na4 Na6 Na3 90.48(2) . 13_666 ?
Na4 Na6 Na3 90.48(2) 1_556 13_666 ?
Na3 Na6 Na3 59.06(3) 15_566 13_666 ?
Cl2 Na7 Cl2 82.24(3) 3_755 . ?
Cl2 Na7 S1 143.633(14) 3_755 9_665 ?
Cl2 Na7 S1 91.837(9) . 9_665 ?
Cl2 Na7 S1 91.836(9) 3_755 4_665 ?
Cl2 Na7 S1 143.633(14) . 4_665 ?
S1 Na7 S1 72.009(19) 9_665 4_665 ?
Cl2 Na7 S1 91.836(9) 3_755 11_666 ?
Cl2 Na7 S1 143.633(14) . 11_666 ?
S1 Na7 S1 112.48(4) 9_665 11_666 ?
S1 Na7 S1 72.013(19) 4_665 11_666 ?
Cl2 Na7 S1 143.633(14) 3_755 2_665 ?
Cl2 Na7 S1 91.837(9) . 2_665 ?
S1 Na7 S1 72.013(19) 9_665 2_665 ?
S1 Na7 S1 112.48(4) 4_665 2_665 ?
S1 Na7 S1 72.009(19) 11_666 2_665 ?
Cl2 Na7 Na6 138.879(17) 3_755 9_766 ?
Cl2 Na7 Na6 138.881(17) . 9_766 ?
S1 Na7 Na6 56.239(18) 9_665 9_766 ?
S1 Na7 Na6 56.239(18) 4_665 9_766 ?
S1 Na7 Na6 56.239(18) 11_666 9_766 ?
S1 Na7 Na6 56.239(18) 2_665 9_766 ?
Cl2 Na7 Na5 131.70(4) 3_755 . ?
Cl2 Na7 Na5 49.460(18) . . ?
S1 Na7 Na5 53.598(13) 9_665 . ?
S1 Na7 Na5 125.61(2) 4_665 . ?
S1 Na7 Na5 125.61(2) 11_666 . ?
S1 Na7 Na5 53.598(13) 2_665 . ?
Na6 Na7 Na5 89.42(2) 9_766 . ?
Cl2 Na7 Na5 49.460(18) 3_755 1_655 ?
Cl2 Na7 Na5 131.70(4) . 1_655 ?
S1 Na7 Na5 125.60(2) 9_665 1_655 ?
S1 Na7 Na5 53.598(13) 4_665 1_655 ?
S1 Na7 Na5 53.598(13) 11_666 1_655 ?
S1 Na7 Na5 125.60(2) 2_665 1_655 ?
Na6 Na7 Na5 89.42(2) 9_766 1_655 ?
Na5 Na7 Na5 178.84(5) . 1_655 ?
Cl2 Na7 Na2 48.940(17) 3_755 . ?
Cl2 Na7 Na2 48.939(17) . . ?
S1 Na7 Na2 140.570(18) 9_665 . ?
S1 Na7 Na2 140.570(18) 4_665 . ?
S1 Na7 Na2 101.344(11) 11_666 . ?
S1 Na7 Na2 101.344(11) 2_665 . ?
Na6 Na7 Na2 150.683(8) 9_766 . ?
Na5 Na7 Na2 90.51(2) . . ?
Na5 Na7 Na2 90.51(2) 1_655 . ?
Cl2 Na7 Na2 48.940(17) 3_755 2_764 ?
Cl2 Na7 Na2 48.939(17) . 2_764 ?
S1 Na7 Na2 101.344(11) 9_665 2_764 ?
S1 Na7 Na2 101.344(11) 4_665 2_764 ?
S1 Na7 Na2 140.570(18) 11_666 2_764 ?
S1 Na7 Na2 140.570(18) 2_665 2_764 ?
Na6 Na7 Na2 150.683(8) 9_766 2_764 ?
Na5 Na7 Na2 90.51(2) . 2_764 ?
Na5 Na7 Na2 90.51(2) 1_655 2_764 ?
Na2 Na7 Na2 58.634(17) . 2_764 ?

_refine_diff_density_max         0.577
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_ab1063a_orc_na2clgase2_fulls_0
_database_code_depnum_ccdc_archive 'CCDC 2235687'
loop_
_audit_author_name
_audit_author_address
'Anna Berseneva' 'University of South Carolina'
_audit_update_record             
;
2023-01-11 deposited with the CCDC.	2023-03-14 downloaded from the CCDC.
;
_audit_creation_date             2021-04-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl0.908 Ga I0.092 Na2 Se2'
_chemical_formula_sum            'Cl0.91 Ga I0.09 Na2 Se2'
_chemical_formula_weight         317.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'

_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      orthorhombic
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   7.597(2)
_cell_length_b                   41.001(11)
_cell_length_c                   7.583(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2362.0(11)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    8770
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      33.41
_cell_measurement_theta_min      2.69
_shelx_estimated_absorpt_T_max   0.469
_shelx_estimated_absorpt_T_min   0.124
_exptl_absorpt_coefficient_mu    17.871
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.2150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1853 before and 0.0925 after correction.
The Ratio of minimum to maximum transmission is 0.2880.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.572
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2261
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            45040
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.727
_diffrn_ambient_temperature      299.85
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1371
_reflns_number_total             1557
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.280
_refine_diff_density_min         -1.110
_refine_diff_density_rms         0.326
_refine_ls_extinction_coef       0.00102(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1557
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.145
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0624P)²+29.5575P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1173
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{I1, Cl1}
{I2, Cl2}
2. Uiso/Uaniso restraints and constraints
Uanis(I1) = Uanis(Cl1)
Uanis(I2) = Uanis(Cl2)
3. Others
 Sof(I1)=0.5*(1-FVAR(2))
 Sof(Cl1)=0.5*FVAR(2)
 Sof(I2)=0.5*(1-FVAR(3))
 Sof(Cl2)=0.5*FVAR(3)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     iterative
_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
Se2 Se 0.500000 0.30678(2) -0.250000 0.0186(3) Uani 1 4 d S T P . .
Se4 Se 1.000000 0.44328(2) 0.250000 0.0184(3) Uani 1 4 d S T P . .
Se3 Se 0.75997(7) 0.37498(2) -0.00994(7) 0.0197(2) Uani 1 1 d . . . . .
Se1 Se 0.500000 0.30597(2) 0.250000 0.0212(3) Uani 1 4 d S T P . .
Ga1 Ga 0.500000 0.34194(2) 0.00263(9) 0.0150(2) Uani 1 2 d S T P . .
Se5 Se 0.500000 0.44399(2) 0.250000 0.0212(3) Uani 1 4 d S T P . .
Ga2 Ga 0.74747(9) 0.40803(2) 0.250000 0.0150(2) Uani 1 2 d S T P . .
Cl1 Cl 0.000000 0.27893(4) 0.00022(19) 0.0261(6) Uani 0.894(5) 2 d S T P . .
Cl2 Cl 0.74999(18) 0.47118(4) 0.750000 0.0238(6) Uani 0.921(4) 2 d S T P . .
Na2 Na 0.2484(5) 0.25016(10) 0.250000 0.0396(10) Uani 1 2 d S T P . .
Na7 Na 1.000000 0.500000 1.000000 0.0355(12) Uani 1 4 d S T P . .
Na6 Na 0.500000 0.500000 0.500000 0.0349(12) Uani 1 4 d S T P . .
Na5 Na 0.500000 0.41849(14) 0.750000 0.0513(16) Uani 1 4 d S T P . .
Na3 Na 0.000000 0.33160(14) 0.250000 0.0504(16) Uani 1 4 d S T P . .
Na4 Na 1.000000 0.42040(14) 0.750000 0.0576(18) Uani 1 4 d S T P . .
Na1 Na 0.000000 0.32927(14) -0.250000 0.0547(18) Uani 1 4 d S T P . .
I1 I 0.000000 0.27893(4) 0.00022(19) 0.0261(6) Uani 0.106(5) 2 d S T P . .
I2 I 0.74999(18) 0.47118(4) 0.750000 0.0238(6) Uani 0.079(4) 2 d S T P . .


_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
Se2 Ga1 2.3973(10) 10 ?
Se2 Ga1 2.3974(10) . ?
Se2 Na2 3.002(4) 13 ?
Se2 Na2 3.002(4) 15 ?
Se4 Ga2 2.4019(10) . ?
Se4 Ga2 2.4020(10) 3_755 ?
Se4 Na7 3.0004(9) 2_764 ?
Se4 Na7 3.0004(9) 1_554 ?
Se3 Ga1 2.3969(8) . ?
Se3 Ga2 2.3939(8) . ?
Se3 Na5 3.225(3) 1_554 ?
Se3 Na3 3.221(3) 1_655 ?
Se3 Na4 3.179(4) 1_554 ?
Se3 Na1 3.186(3) 1_655 ?
Se1 Ga1 2.3859(10) 10_556 ?
Se1 Ga1 2.3860(10) . ?
Se1 Na2 2.982(4) 3_655 ?
Se1 Na2 2.982(4) . ?
Se5 Ga2 2.3892(11) . ?
Se5 Ga2 2.3893(11) 3_655 ?
Se5 Na6 2.9779(10) . ?
Se5 Na6 2.9779(10) 2_664 ?
Na2 Na2 3.775(7) 3 ?
Na2 Na2 3.7915(10) 13 ?
Na2 Na2 3.823(7) 3_655 ?
Na2 Na2 3.7915(10) 13_556 ?
Na2 Na1 3.776(6) 13 ?
Na2 I1 2.923(3) . ?
Na7 Na7 3.7915(10) 2_765 ?
Na7 Na7 3.7914(10) 2_764 ?
Na7 Na6 3.7986(10) 2_665 ?
Na7 Na4 3.774(5) 9_767 ?
Na7 Na4 3.774(5) . ?
Na7 I2 2.9322(12) . ?
Na6 Na6 3.7914(10) 2_665 ?
Na6 Na6 3.7914(10) 2_664 ?
Na6 Na5 3.842(5) . ?
Na6 I2 2.9321(12) . ?
Na5 Na4 3.7995(10) 1_455 ?
Na5 Na4 3.7995(10) . ?
Na5 I2 2.876(5) . ?
Na3 Na1 3.7926(10) . ?
Na3 Na1 3.7926(10) 1_556 ?
Na3 I1 2.872(4) . ?
Na4 Na1 3.736(8) 1_656 ?
Na4 I2 2.818(5) . ?
Na1 I1 2.804(4) . ?

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
Ga1 Se2 Ga1 106.08(5) 10 . ?
Ga1 Se2 Na2 117.88(4) 10 15 ?
Ga1 Se2 Na2 117.88(4) 10 13 ?
Ga1 Se2 Na2 117.88(4) . 13 ?
Ga1 Se2 Na2 117.88(4) . 15 ?
Na2 Se2 Na2 77.91(15) 13 15 ?
Ga2 Se4 Ga2 106.02(5) . 3_755 ?
Ga2 Se4 Na7 117.800(18) 3_755 2_764 ?
Ga2 Se4 Na7 117.799(18) . 2_764 ?
Ga2 Se4 Na7 117.799(17) . 1_554 ?
Ga2 Se4 Na7 117.800(18) 3_755 1_554 ?
Na7 Se4 Na7 78.37(3) 2_764 1_554 ?
Ga1 Se3 Na5 80.24(7) . 1_554 ?
Ga1 Se3 Na3 97.48(7) . 1_655 ?
Ga1 Se3 Na4 145.74(3) . 1_554 ?
Ga1 Se3 Na1 99.32(7) . 1_655 ?
Ga2 Se3 Ga1 104.75(3) . . ?
Ga2 Se3 Na5 97.31(7) . 1_554 ?
Ga2 Se3 Na3 80.28(7) . 1_655 ?
Ga2 Se3 Na4 99.35(8) . 1_554 ?
Ga2 Se3 Na1 145.70(3) . 1_655 ?
Na3 Se3 Na5 176.199(18) 1_655 1_554 ?
Na4 Se3 Na5 72.78(7) 1_554 1_554 ?
Na4 Se3 Na3 110.43(6) 1_554 1_655 ?
Na4 Se3 Na1 71.89(12) 1_554 1_655 ?
Na1 Se3 Na5 110.70(6) 1_655 1_554 ?
Na1 Se3 Na3 72.59(6) 1_655 1_655 ?
Ga1 Se1 Ga1 103.66(5) 10_556 . ?
Ga1 Se1 Na2 118.31(4) 10_556 3_655 ?
Ga1 Se1 Na2 118.31(4) . 3_655 ?
Ga1 Se1 Na2 118.31(4) . . ?
Ga1 Se1 Na2 118.31(4) 10_556 . ?
Na2 Se1 Na2 79.74(15) . 3_655 ?
Se3 Ga1 Se2 107.94(3) 12_655 . ?
Se3 Ga1 Se2 107.94(3) . . ?
Se3 Ga1 Se3 110.98(4) 12_655 . ?
Se1 Ga1 Se2 104.87(4) . . ?
Se1 Ga1 Se3 112.37(3) . 12_655 ?
Se1 Ga1 Se3 112.37(3) . . ?
Ga2 Se5 Ga2 103.80(6) . 3_655 ?
Ga2 Se5 Na6 118.417(17) 3_655 2_664 ?
Ga2 Se5 Na6 118.416(18) . . ?
Ga2 Se5 Na6 118.417(17) 3_655 . ?
Ga2 Se5 Na6 118.416(18) . 2_664 ?
Na6 Se5 Na6 79.08(3) . 2_664 ?
Se3 Ga2 Se4 107.99(3) . . ?
Se3 Ga2 Se4 108.00(3) 10_556 . ?
Se3 Ga2 Se3 110.85(4) . 10_556 ?
Se5 Ga2 Se4 104.91(4) . . ?
Se5 Ga2 Se3 112.37(3) . 10_556 ?
Se5 Ga2 Se3 112.37(3) . . ?
Se2 Na2 Na2 128.95(7) 13 3_655 ?
Se2 Na2 Na2 90.07(12) 13 13 ?
Se2 Na2 Na2 90.07(12) 13 13_556 ?
Se2 Na2 Na2 51.05(7) 13 3 ?
Se2 Na2 Na1 69.36(10) 13 13 ?
Se1 Na2 Se2 179.08(15) . 13 ?
Se1 Na2 Na2 50.13(8) . 3_655 ?
Se1 Na2 Na2 129.87(8) . 3 ?
Se1 Na2 Na2 89.92(12) . 13 ?
Se1 Na2 Na2 89.92(12) . 13_556 ?
Se1 Na2 Na1 109.72(11) . 13 ?
Cl1 Na2 Se2 84.71(9) 10_556 13 ?
Cl1 Na2 Se2 95.34(11) 13 13 ?
Cl1 Na2 Se2 95.34(11) 6 13 ?
Cl1 Na2 Se1 95.98(11) 10_556 . ?
Cl1 Na2 Se1 83.96(9) 13 . ?
Cl1 Na2 Se1 83.96(9) 6 . ?
Cl1 Na2 Cl1 179.70(14) 10_556 13 ?
Cl1 Na2 Cl1 80.21(11) 6 13 ?
Cl1 Na2 Cl1 99.50(3) 10_556 6 ?
Cl1 Na2 Na2 130.81(16) 10_556 13 ?
Cl1 Na2 Na2 130.46(6) 13 3 ?
Cl1 Na2 Na2 49.54(6) 6 3_655 ?
Cl1 Na2 Na2 49.77(6) 10_556 3 ?
Cl1 Na2 Na2 49.48(7) 13 13 ?
Cl1 Na2 Na2 49.54(6) 13 3_655 ?
Cl1 Na2 Na2 50.01(7) 10_556 13_556 ?
Cl1 Na2 Na2 129.69(16) 6 13 ?
Cl1 Na2 Na2 49.48(7) 6 13_556 ?
Cl1 Na2 Na2 130.46(6) 6 3 ?
Cl1 Na2 Na2 129.69(16) 13 13_556 ?
Cl1 Na2 Na2 130.23(6) 10_556 3_655 ?
Cl1 Na2 Na1 132.45(9) 10_556 13 ?
Cl1 Na2 Na1 47.34(7) 6 13 ?
Cl1 Na2 Na1 47.34(7) 13 13 ?
Na2 Na2 Na2 180.0(3) 3 3_655 ?
Na2 Na2 Na2 90.36(10) 3 13_556 ?
Na2 Na2 Na2 90.36(10) 3 13 ?
Na2 Na2 Na2 179.2(2) 13 13_556 ?
Na2 Na2 Na2 89.64(10) 13 3_655 ?
Na2 Na2 Na2 89.64(10) 13_556 3_655 ?
Na2 Na2 Na1 120.41(7) 3 13 ?
Na1 Na2 Na2 89.64(12) 13 13_556 ?
Na1 Na2 Na2 89.64(12) 13 13 ?
Na1 Na2 Na2 59.59(7) 13 3_655 ?
I1 Na2 Se2 84.71(9) . 13 ?
I1 Na2 Se1 95.98(11) . . ?
I1 Na2 Cl1 80.80(11) . 10_556 ?
I1 Na2 Cl1 99.50(3) . 13 ?
I1 Na2 Cl1 179.70(14) . 6 ?
I1 Na2 Na2 130.23(6) . 3_655 ?
I1 Na2 Na2 50.01(7) . 13 ?
I1 Na2 Na2 49.77(6) . 3 ?
I1 Na2 Na2 130.81(16) . 13_556 ?
I1 Na2 Na1 132.45(9) . 13 ?
Se4 Na7 Se4 180.00(2) 1_556 9_766 ?
Se4 Na7 Na7 50.814(16) 9_766 2_764 ?
Se4 Na7 Na7 50.814(16) 1_556 2_765 ?
Se4 Na7 Na7 129.186(16) 1_556 2_764 ?
Se4 Na7 Na7 129.186(16) 9_766 2_765 ?
Se4 Na7 Na6 90.0 1_556 2_665 ?
Se4 Na7 Na6 90.0 9_766 2_665 ?
Se4 Na7 Na4 69.34(5) 1_556 . ?
Se4 Na7 Na4 110.66(5) 9_766 . ?
Se4 Na7 Na4 110.66(5) 1_556 9_767 ?
Se4 Na7 Na4 69.34(5) 9_766 9_767 ?
Cl2 Na7 Se4 84.49(3) 3_756 9_766 ?
Cl2 Na7 Se4 95.51(3) 11_566 9_766 ?
Cl2 Na7 Se4 84.49(3) 11_566 1_556 ?
Cl2 Na7 Se4 95.51(3) 9_767 9_766 ?
Cl2 Na7 Se4 95.51(3) 3_756 1_556 ?
Cl2 Na7 Se4 84.49(3) 9_767 1_556 ?
Cl2 Na7 Cl2 80.75(5) 9_767 11_566 ?
Cl2 Na7 Cl2 99.25(5) 9_767 3_756 ?
Cl2 Na7 Cl2 180.0 11_566 3_756 ?
Cl2 Na7 Na7 130.28(2) 11_566 2_764 ?
Cl2 Na7 Na7 49.72(2) 3_756 2_764 ?
Cl2 Na7 Na7 49.72(2) 11_566 2_765 ?
Cl2 Na7 Na7 130.28(2) 3_756 2_765 ?
Cl2 Na7 Na7 49.72(2) 9_767 2_765 ?
Cl2 Na7 Na7 130.28(2) 9_767 2_764 ?
Cl2 Na7 Na6 49.63(3) 11_566 2_665 ?
Cl2 Na7 Na6 130.37(3) 3_756 2_665 ?
Cl2 Na7 Na6 130.37(3) 9_767 2_665 ?
Cl2 Na7 Na4 132.32(4) 9_767 . ?
Cl2 Na7 Na4 132.32(4) 3_756 9_767 ?
Cl2 Na7 Na4 47.68(4) 11_566 9_767 ?
Cl2 Na7 Na4 47.68(4) 3_756 . ?
Cl2 Na7 Na4 132.32(4) 11_566 . ?
Cl2 Na7 Na4 47.68(4) 9_767 9_767 ?
Na7 Na7 Na7 180.0 2_764 2_765 ?
Na7 Na7 Na6 90.0 2_765 2_665 ?
Na7 Na7 Na6 90.0 2_764 2_665 ?
Na4 Na7 Na7 120.15(5) . 2_765 ?
Na4 Na7 Na7 59.85(5) 9_767 2_765 ?
Na4 Na7 Na7 59.85(5) . 2_764 ?
Na4 Na7 Na7 120.15(5) 9_767 2_764 ?
Na4 Na7 Na6 90.0 . 2_665 ?
Na4 Na7 Na6 90.0 9_767 2_665 ?
Na4 Na7 Na4 180.0 9_767 . ?
I2 Na7 Se4 95.52(3) . 1_556 ?
I2 Na7 Se4 84.48(3) . 9_766 ?
I2 Na7 Cl2 180.0 . 9_767 ?
I2 Na7 Cl2 99.25(5) . 11_566 ?
I2 Na7 Cl2 80.75(5) . 3_756 ?
I2 Na7 Na7 130.28(2) . 2_765 ?
I2 Na7 Na7 49.72(2) . 2_764 ?
I2 Na7 Na6 49.63(3) . 2_665 ?
I2 Na7 Na4 47.69(4) . . ?
I2 Na7 Na4 132.32(4) . 9_767 ?
Se5 Na6 Se5 180.0 9_666 . ?
Se5 Na6 Na7 90.0 9_666 2_664 ?
Se5 Na6 Na7 90.0 9_666 2_764 ?
Se5 Na6 Na7 90.0 . 2_664 ?
Se5 Na6 Na7 90.0 . 2_764 ?
Se5 Na6 Na6 50.462(16) . 2_664 ?
Se5 Na6 Na6 50.460(17) 9_666 2_665 ?
Se5 Na6 Na6 129.539(16) . 2_665 ?
Se5 Na6 Na6 129.540(16) 9_666 2_664 ?
Se5 Na6 Na5 69.10(5) . . ?
Se5 Na6 Na5 110.90(5) 9_666 . ?
Cl2 Na6 Se5 84.22(3) 3_656 9_666 ?
Cl2 Na6 Se5 84.22(3) 11_565 . ?
Cl2 Na6 Se5 95.78(3) 11_565 9_666 ?
Cl2 Na6 Se5 95.78(3) 3_656 . ?
Cl2 Na6 Se5 95.78(3) 9_666 9_666 ?
Cl2 Na6 Se5 84.22(3) 9_666 . ?
Cl2 Na6 Cl2 180.00(5) 11_565 3_656 ?
Cl2 Na6 Cl2 99.26(5) 9_666 3_656 ?
Cl2 Na6 Cl2 80.74(5) 9_666 11_565 ?
Cl2 Na6 Na7 49.63(3) 3_656 2_664 ?
Cl2 Na6 Na7 49.63(3) 11_565 2_764 ?
Cl2 Na6 Na7 130.37(3) 3_656 2_764 ?
Cl2 Na6 Na7 130.37(3) 9_666 2_764 ?
Cl2 Na6 Na7 49.63(3) 9_666 2_664 ?
Cl2 Na6 Na7 130.37(2) 11_565 2_664 ?
Cl2 Na6 Na6 49.72(2) 9_666 2_664 ?
Cl2 Na6 Na6 49.72(2) 3_656 2_665 ?
Cl2 Na6 Na6 49.72(2) 11_565 2_664 ?
Cl2 Na6 Na6 130.28(2) 9_666 2_665 ?
Cl2 Na6 Na6 130.28(2) 11_565 2_665 ?
Cl2 Na6 Na6 130.28(2) 3_656 2_664 ?
Cl2 Na6 Na5 132.03(4) 9_666 . ?
Cl2 Na6 Na5 132.03(4) 11_565 . ?
Cl2 Na6 Na5 47.97(4) 3_656 . ?
Na7 Na6 Na7 180.0 2_664 2_764 ?
Na7 Na6 Na5 90.0 2_764 . ?
Na7 Na6 Na5 90.0 2_664 . ?
Na6 Na6 Na7 90.0 2_665 2_764 ?
Na6 Na6 Na7 90.0 2_664 2_764 ?
Na6 Na6 Na7 90.0 2_665 2_664 ?
Na6 Na6 Na7 90.0 2_664 2_664 ?
Na6 Na6 Na6 180.0 2_665 2_664 ?
Na6 Na6 Na5 119.57(4) 2_664 . ?
Na6 Na6 Na5 60.43(4) 2_665 . ?
I2 Na6 Se5 95.78(3) . . ?
I2 Na6 Se5 84.21(3) . 9_666 ?
I2 Na6 Cl2 80.74(5) . 3_656 ?
I2 Na6 Cl2 99.26(5) . 11_565 ?
I2 Na6 Cl2 180.0 . 9_666 ?
I2 Na6 Na7 49.63(3) . 2_764 ?
I2 Na6 Na7 130.37(3) . 2_664 ?
I2 Na6 Na6 130.28(2) . 2_664 ?
I2 Na6 Na6 49.72(2) . 2_665 ?
I2 Na6 Na5 47.97(4) . . ?
Se3 Na5 Se3 68.74(8) 3_655 12_656 ?
Se3 Na5 Se3 112.81(17) 3_655 1_556 ?
Se3 Na5 Se3 75.54(9) 1_556 12_656 ?
Se3 Na5 Se3 75.54(9) 3_655 10_556 ?
Se3 Na5 Se3 68.74(8) 1_556 10_556 ?
Se3 Na5 Se3 112.81(17) 12_656 10_556 ?
Se3 Na5 Na6 101.70(5) 1_556 2_665 ?
Se3 Na5 Na6 101.70(5) 10_556 . ?
Se3 Na5 Na6 139.45(8) 1_556 . ?
Se3 Na5 Na6 139.45(8) 10_556 2_665 ?
Se3 Na5 Na6 139.45(8) 3_655 2_665 ?
Se3 Na5 Na6 101.70(5) 3_655 . ?
Se3 Na5 Na6 101.70(5) 12_656 2_665 ?
Se3 Na5 Na6 139.45(8) 12_656 . ?
Se3 Na5 Na4 53.06(7) 10_556 . ?
Se3 Na5 Na4 128.59(11) 1_556 1_455 ?
Se3 Na5 Na4 53.06(7) 3_655 1_455 ?
Se3 Na5 Na4 128.59(11) 12_656 . ?
Se3 Na5 Na4 53.06(7) 12_656 1_455 ?
Se3 Na5 Na4 53.06(7) 1_556 . ?
Se3 Na5 Na4 128.59(11) 3_655 . ?
Se3 Na5 Na4 128.59(11) 10_556 1_455 ?
Cl2 Na5 Se3 90.64(3) 3_656 3_655 ?
Cl2 Na5 Se3 90.64(3) 3_656 12_656 ?
Cl2 Na5 Se3 145.08(7) 3_656 1_556 ?
Cl2 Na5 Se3 145.08(7) 3_656 10_556 ?
Cl2 Na5 Na6 49.22(8) 3_656 2_665 ?
Cl2 Na5 Na6 49.22(8) 3_656 . ?
Cl2 Na5 Na4 130.14(18) 3_656 . ?
Cl2 Na5 Na4 47.49(10) 3_656 1_455 ?
Cl2 Na5 I2 82.65(16) 3_656 . ?
Na6 Na5 Na6 59.13(9) 2_665 . ?
Na4 Na5 Na6 88.97(10) 1_455 . ?
Na4 Na5 Na6 88.97(10) . . ?
Na4 Na5 Na6 88.97(10) . 2_665 ?
Na4 Na5 Na6 88.97(10) 1_455 2_665 ?
Na4 Na5 Na4 177.6(2) . 1_455 ?
I2 Na5 Se3 145.08(7) . 12_656 ?
I2 Na5 Se3 145.08(7) . 3_655 ?
I2 Na5 Se3 90.64(3) . 1_556 ?
I2 Na5 Se3 90.64(3) . 10_556 ?
I2 Na5 Na6 49.21(8) . . ?
I2 Na5 Na6 49.21(8) . 2_665 ?
I2 Na5 Na4 47.50(10) . . ?
I2 Na5 Na4 130.14(18) . 1_455 ?
Se3 Na3 Se3 112.97(17) 10_456 12_655 ?
Se3 Na3 Se3 68.97(8) 3_655 10_456 ?
Se3 Na3 Se3 68.97(8) 1_455 12_655 ?
Se3 Na3 Se3 75.47(9) 3_655 12_655 ?
Se3 Na3 Se3 112.97(17) 3_655 1_455 ?
Se3 Na3 Se3 75.47(9) 1_455 10_456 ?
Se3 Na3 Na2 101.66(6) 1_455 3 ?
Se3 Na3 Na2 101.66(6) 12_655 . ?
Se3 Na3 Na2 139.40(8) 10_456 . ?
Se3 Na3 Na2 139.40(8) 1_455 . ?
Se3 Na3 Na2 101.66(6) 3_655 . ?
Se3 Na3 Na2 139.40(8) 3_655 3 ?
Se3 Na3 Na2 101.66(6) 10_456 3 ?
Se3 Na3 Na2 139.40(8) 12_655 3 ?
Se3 Na3 Na1 128.73(11) 3_655 . ?
Se3 Na3 Na1 128.73(11) 1_455 1_556 ?
Se3 Na3 Na1 53.28(6) 10_456 1_556 ?
Se3 Na3 Na1 53.28(6) 3_655 1_556 ?
Se3 Na3 Na1 53.28(6) 12_655 . ?
Se3 Na3 Na1 128.73(11) 12_655 1_556 ?
Se3 Na3 Na1 53.28(6) 1_455 . ?
Se3 Na3 Na1 128.73(11) 10_456 . ?
Cl1 Na3 Se3 144.95(7) 10_556 12_655 ?
Cl1 Na3 Se3 90.66(3) 10_556 3_655 ?
Cl1 Na3 Se3 144.95(7) 10_556 1_455 ?
Cl1 Na3 Se3 90.66(3) 10_556 10_456 ?
Cl1 Na3 Na2 49.12(8) 10_556 3 ?
Cl1 Na3 Na2 49.12(8) 10_556 . ?
Cl1 Na3 Na1 47.31(9) 10_556 1_556 ?
Cl1 Na3 Na1 129.82(18) 10_556 . ?
Cl1 Na3 I1 82.51(16) 10_556 . ?
Na2 Na3 Na2 58.95(14) 3 . ?
Na1 Na3 Na2 88.75(10) 1_556 3 ?
Na1 Na3 Na2 88.75(10) . . ?
Na1 Na3 Na2 88.75(10) 1_556 . ?
Na1 Na3 Na2 88.75(10) . 3 ?
Na1 Na3 Na1 177.1(2) . 1_556 ?
I1 Na3 Se3 144.95(7) . 3_655 ?
I1 Na3 Se3 90.66(3) . 12_655 ?
I1 Na3 Se3 144.95(7) . 10_456 ?
I1 Na3 Se3 90.66(3) . 1_455 ?
I1 Na3 Na2 49.12(8) . . ?
I1 Na3 Na2 49.12(8) . 3 ?
I1 Na3 Na1 129.82(18) . 1_556 ?
I1 Na3 Na1 47.31(9) . . ?
Se3 Na4 Se3 70.00(9) 12_756 1_556 ?
Se3 Na4 Se3 70.00(9) 10_556 3_755 ?
Se3 Na4 Se3 69.86(9) 10_556 1_556 ?
Se3 Na4 Se3 69.86(9) 12_756 3_755 ?
Se3 Na4 Se3 108.28(17) 10_556 12_756 ?
Se3 Na4 Se3 108.28(17) 1_556 3_755 ?
Se3 Na4 Na7 142.58(9) 10_556 . ?
Se3 Na4 Na7 142.58(9) 1_556 2_764 ?
Se3 Na4 Na7 142.58(9) 3_755 . ?
Se3 Na4 Na7 102.65(5) 10_556 2_764 ?
Se3 Na4 Na7 102.65(5) 1_556 . ?
Se3 Na4 Na7 102.65(5) 3_755 2_764 ?
Se3 Na4 Na7 102.65(5) 12_756 . ?
Se3 Na4 Na7 142.58(9) 12_756 2_764 ?
Se3 Na4 Na5 54.16(6) 3_755 1_655 ?
Se3 Na4 Na5 54.16(6) 10_556 . ?
Se3 Na4 Na5 124.15(12) 12_756 . ?
Se3 Na4 Na5 54.16(6) 1_556 . ?
Se3 Na4 Na5 54.16(6) 12_756 1_655 ?
Se3 Na4 Na5 124.15(12) 10_556 1_655 ?
Se3 Na4 Na5 124.15(12) 1_556 1_655 ?
Se3 Na4 Na5 124.15(12) 3_755 . ?
Se3 Na4 Na1 54.14(9) 12_756 1_656 ?
Se3 Na4 Na1 54.14(9) 1_556 1_656 ?
Se3 Na4 Na1 54.14(9) 3_755 1_656 ?
Se3 Na4 Na1 54.14(9) 10_556 1_656 ?
Cl2 Na4 Se3 145.02(5) 3_756 1_556 ?
Cl2 Na4 Se3 92.65(3) 3_756 3_755 ?
Cl2 Na4 Se3 92.65(3) 3_756 12_756 ?
Cl2 Na4 Se3 145.02(5) 3_756 10_556 ?
Cl2 Na4 Na7 50.30(9) 3_756 . ?
Cl2 Na4 Na7 50.30(9) 3_756 2_764 ?
Cl2 Na4 Na5 48.80(9) 3_756 1_655 ?
Cl2 Na4 Na5 133.56(19) 3_756 . ?
Cl2 Na4 Na1 137.62(9) 3_756 1_656 ?
Cl2 Na4 I2 84.75(18) 3_756 . ?
Na7 Na4 Na7 60.30(9) . 2_764 ?
Na7 Na4 Na5 91.02(10) 2_764 1_655 ?
Na7 Na4 Na5 91.02(10) 2_764 . ?
Na7 Na4 Na5 91.02(10) . . ?
Na7 Na4 Na5 91.02(10) . 1_655 ?
Na5 Na4 Na5 177.6(2) . 1_655 ?
Na1 Na4 Na7 149.85(5) 1_656 . ?
Na1 Na4 Na7 149.85(5) 1_656 2_764 ?
Na1 Na4 Na5 88.82(12) 1_656 . ?
Na1 Na4 Na5 88.82(12) 1_656 1_655 ?
I2 Na4 Se3 92.65(3) . 1_556 ?
I2 Na4 Se3 145.02(5) . 3_755 ?
I2 Na4 Se3 145.02(5) . 12_756 ?
I2 Na4 Se3 92.65(3) . 10_556 ?
I2 Na4 Na7 50.30(9) . . ?
I2 Na4 Na7 50.30(9) . 2_764 ?
I2 Na4 Na5 48.80(9) . . ?
I2 Na4 Na5 133.56(19) . 1_655 ?
I2 Na4 Na1 137.62(9) . 1_656 ?
Se3 Na1 Se3 107.95(17) 12_655 10_455 ?
Se3 Na1 Se3 69.83(9) 12_655 1_455 ?
Se3 Na1 Se3 69.69(9) 12_655 3_654 ?
Se3 Na1 Se3 69.83(9) 10_455 3_654 ?
Se3 Na1 Se3 69.69(9) 1_455 10_455 ?
Se3 Na1 Se3 107.95(17) 1_455 3_654 ?
Se3 Na1 Na2 142.84(8) 12_655 15_455 ?
Se3 Na1 Na2 142.84(8) 10_455 13 ?
Se3 Na1 Na2 102.56(6) 12_655 13 ?
Se3 Na1 Na2 142.84(8) 1_455 13 ?
Se3 Na1 Na2 102.56(6) 10_455 15_455 ?
Se3 Na1 Na2 102.56(6) 3_654 13 ?
Se3 Na1 Na2 102.56(6) 1_455 15_455 ?
Se3 Na1 Na2 142.84(8) 3_654 15_455 ?
Se3 Na1 Na3 54.13(6) 12_655 . ?
Se3 Na1 Na3 123.81(12) 10_455 . ?
Se3 Na1 Na3 123.81(12) 3_654 . ?
Se3 Na1 Na3 123.81(12) 1_455 1_554 ?
Se3 Na1 Na3 123.81(12) 12_655 1_554 ?
Se3 Na1 Na3 54.13(6) 3_654 1_554 ?
Se3 Na1 Na3 54.13(6) 1_455 . ?
Se3 Na1 Na3 54.13(6) 10_455 1_554 ?
Se3 Na1 Na4 53.98(8) 3_654 1_454 ?
Se3 Na1 Na4 53.98(8) 10_455 1_454 ?
Se3 Na1 Na4 53.98(8) 12_655 1_454 ?
Se3 Na1 Na4 53.98(8) 1_455 1_454 ?
Cl1 Na1 Se3 145.05(5) 10 12_655 ?
Cl1 Na1 Se3 145.05(5) 10 1_455 ?
Cl1 Na1 Se3 92.65(3) 10 3_654 ?
Cl1 Na1 Se3 92.65(3) 10 10_455 ?
Cl1 Na1 Na2 50.58(9) 10 13 ?
Cl1 Na1 Na2 50.58(9) 10 15_455 ?
Cl1 Na1 Na3 48.85(9) 10 1_554 ?
Cl1 Na1 Na3 134.03(18) 10 . ?
Cl1 Na1 Na4 137.41(9) 10 1_454 ?
Cl1 Na1 I1 85.18(17) 10 . ?
Na2 Na1 Na2 60.81(14) 15_455 13 ?
Na2 Na1 Na3 91.24(10) 15_455 1_554 ?
Na2 Na1 Na3 91.24(10) 13 1_554 ?
Na2 Na1 Na3 91.24(10) 15_455 . ?
Na2 Na1 Na3 91.24(10) 13 . ?
Na3 Na1 Na3 177.1(2) . 1_554 ?
Na4 Na1 Na2 149.59(7) 1_454 13 ?
Na4 Na1 Na2 149.59(7) 1_454 15_455 ?
Na4 Na1 Na3 88.56(12) 1_454 1_554 ?
Na4 Na1 Na3 88.56(12) 1_454 . ?
I1 Na1 Se3 92.66(3) . 1_455 ?
I1 Na1 Se3 145.05(5) . 3_654 ?
I1 Na1 Se3 92.66(3) . 12_655 ?
I1 Na1 Se3 145.05(5) . 10_455 ?
I1 Na1 Na2 50.58(9) . 13 ?
I1 Na1 Na2 50.58(9) . 15_455 ?
I1 Na1 Na3 48.85(9) . . ?
I1 Na1 Na3 134.03(18) . 1_554 ?
I1 Na1 Na4 137.41(9) . 1_454 ?
Na2 I1 Na2 80.50(3) 3 15_455 ?
Na2 I1 Na2 132.31(5) 3 13 ?
Na2 I1 Na2 80.45(12) 3 . ?
Na2 I1 Na2 132.31(5) . 15_455 ?
Na2 I1 Na2 80.50(3) . 13 ?
Na2 I1 Na2 80.92(12) 15_455 13 ?
Na3 I1 Na2 82.88(9) . . ?
Na3 I1 Na2 82.88(9) . 3 ?
Na3 I1 Na2 136.82(8) . 13 ?
Na3 I1 Na2 136.82(8) . 15_455 ?
Na1 I1 Na2 82.08(10) . 13 ?
Na1 I1 Na2 137.37(8) . 3 ?
Na1 I1 Na2 82.08(10) . 15_455 ?
Na1 I1 Na2 137.37(8) . . ?
Na1 I1 Na3 83.84(12) . . ?
Na7 I2 Na7 80.56(4) . 2_764 ?
Na6 I2 Na7 132.47(6) . . ?
Na6 I2 Na7 80.75(3) 2_665 . ?
Na6 I2 Na7 80.75(3) . 2_764 ?
Na6 I2 Na7 132.47(6) 2_665 2_764 ?
Na6 I2 Na6 80.56(4) . 2_665 ?
Na5 I2 Na7 136.92(4) . 2_764 ?
Na5 I2 Na7 136.92(4) . . ?
Na5 I2 Na6 82.82(7) . . ?
Na5 I2 Na6 82.82(7) . 2_665 ?
Na4 I2 Na7 82.02(7) . 2_764 ?
Na4 I2 Na7 82.02(7) . . ?
Na4 I2 Na6 137.25(4) . 2_665 ?
Na4 I2 Na6 137.25(4) . . ?
Na4 I2 Na5 83.70(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
