#------------------------------------------------------------------------------
#$Date: 2023-05-05 04:26:24 +0300 (Fri, 05 May 2023) $
#$Revision: 283213 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/64/7246439.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7246439
loop_
_publ_author_name
'Berseneva, Anna A.'
'Klepov, Vladislav V.'
'Tisdale, Hunter B.'
'zur Loye, Hans-Conrad'
_publ_section_title
;
 Flux-assisted polytypism in the [Na2Cl]GaQ2 heterolayered salt-inclusion
 chalcogenide family
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2307
_journal_page_last               2312
_journal_paper_doi               10.1039/D3CE00074E
_journal_volume                  25
_journal_year                    2023
_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
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-04-20
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2023-01-11 deposited with the CCDC.	2023-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   7.597(2)
_cell_length_b                   41.001(11)
_cell_length_c                   7.583(2)
_cell_measurement_reflns_used    8770
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      33.41
_cell_measurement_theta_min      2.69
_cell_volume                     2362.0(11)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_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)'
_diffrn_ambient_temperature      299.85
_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_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_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_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_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.572
_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
_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_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0402
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1371
_reflns_number_total             1557
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00074e2.cif
_cod_data_source_block           ab1063a_orc_na2clgase2_fulls_0
_cod_depositor_comments
'Adding full bibliography for 7246434--7246439.cif.'
_cod_database_code               7246439
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.469
_shelx_estimated_absorpt_t_min   0.124
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 . .
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'
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) . . ?
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) . ?
