#------------------------------------------------------------------------------
#$Date: 2023-05-05 04:26:24 +0300 (Fri, 05 May 2023) $
#$Revision: 283213 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/64/7246438.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_7246438
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_sum            'Cl Ga Na2 S2'
_chemical_formula_weight         215.27
_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'
_audit_creation_method           SHELXL-2018/1
_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                   7.2885(2)
_cell_length_b                   39.4434(10)
_cell_length_c                   7.2884(2)
_cell_measurement_reflns_used    9819
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      32.90
_cell_measurement_theta_min      2.84
_cell_volume                     2095.29(10)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0095
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       59
_diffrn_reflns_limit_k_min       -59
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            66207
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.489
_diffrn_reflns_theta_min         2.842
_exptl_absorpt_coefficient_mu    6.547
_exptl_absorpt_correction_T_max  0.2694
_exptl_absorpt_correction_T_min  0.2148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.730
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         2158
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0178
_refine_ls_R_factor_gt           0.0134
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0131P)²+1.3974P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0295
_refine_ls_wR_factor_ref         0.0320
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1853
_reflns_number_total             2158
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00074e2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7246434--7246439.cif.'
_cod_database_code               7246438
_shelx_shelxl_version_number     2018/1
_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_min   0.735
_shelx_estimated_absorpt_t_max   0.880
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
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 . .
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'
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 ?
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 ?
