# 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 
# this file and to allow appropriate attribution of the data. 
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data_NaGd2S2O8F3
_database_code_depnum_ccdc_archive 'CCDC 2247829'
loop_
_audit_author_name
_audit_author_address
'Jingdong Yan'
;Xinjiang Technical Institute of Physics and Chemistry
China
;
_audit_update_record             
;
2023-03-10 deposited with the CCDC.	2023-04-18 downloaded from the CCDC.
;
_audit_creation_date             2023-02-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'F3 Gd2 Na O8 S2'
_chemical_formula_sum            'F3 Gd2 Na O8 S2'
_chemical_formula_weight         586.61
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 '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'
O O 0.0106 0.0060 '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      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                   15.3463(6)
_cell_length_b                   6.7602(2)
_cell_length_c                   8.0457(3)
_cell_angle_alpha                90
_cell_angle_beta                 115.3050(10)
_cell_angle_gamma                90
_cell_volume                     754.60(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6288
_cell_measurement_temperature    296.0
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.35
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    18.126
_exptl_absorpt_correction_T_max  0.0504
_exptl_absorpt_correction_T_min  0.0239
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1056 before and 0.0567 after correction.
The Ratio of minimum to maximum transmission is 0.4742.
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    5.163
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3364
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.551
_diffrn_reflns_theta_min         2.936
_diffrn_ambient_temperature      301.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.991
_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                813
_reflns_number_total             862
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       0.00081(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         862
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0145
_refine_ls_R_factor_gt           0.0134
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0051P)²+1.2843P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0291
_refine_ls_wR_factor_ref         0.0294
_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
Gd1 Gd 0.61853(2) 0.59205(2) 0.46006(2) 0.00808(7) Uani 1 1 d . . . . .
S1 S 0.67975(6) 0.08839(11) 0.66041(11) 0.00834(16) Uani 1 1 d . . . . .
Na1 Na 0.5000 1.1198(3) 0.2500 0.0176(4) Uani 1 2 d S T P . .
F1 F 0.54491(14) 0.5559(3) 0.6586(3) 0.0140(4) Uani 1 1 d . . . . .
F2 F 0.5000 0.7819(4) 0.2500 0.0150(6) Uani 1 2 d S T P . .
O1 O 0.69474(18) 0.1520(3) 0.8466(3) 0.0136(5) Uani 1 1 d . . . . .
O2 O 0.61961(18) -0.0893(3) 0.6083(3) 0.0128(5) Uani 1 1 d . . . . .
O3 O 0.77778(18) 0.0494(3) 0.6790(3) 0.0154(5) Uani 1 1 d . . . . .
O4 O 0.63292(17) 0.2431(3) 0.5248(3) 0.0142(5) 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
Gd1 S1 3.2905(8) 4_656 ?
Gd1 Na1 3.7056(16) 1_545 ?
Gd1 F1 2.4120(19) 6_565 ?
Gd1 F1 2.3302(19) . ?
Gd1 F1 2.4810(19) 5_666 ?
Gd1 F2 2.2767(15) . ?
Gd1 O1 2.643(2) 4_656 ?
Gd1 O1 2.471(2) 6_565 ?
Gd1 O2 2.459(2) 1_565 ?
Gd1 O3 2.665(3) 4_656 ?
Gd1 O3 2.494(2) 7_656 ?
Gd1 O4 2.406(2) . ?
S1 Gd1 3.2905(8) 4_646 ?
S1 Na1 3.2819(8) 1_545 ?
S1 O1 1.479(2) . ?
S1 O2 1.463(2) . ?
S1 O3 1.471(3) . ?
S1 O4 1.459(2) . ?
Na1 Gd1 3.7056(16) 1_565 ?
Na1 Gd1 3.7056(16) 2_665 ?
Na1 Gd1 4.0216(9) 5_676 ?
Na1 S1 3.2819(8) 1_565 ?
Na1 S1 3.2819(8) 2_665 ?
Na1 F1 2.502(2) 6_575 ?
Na1 F1 2.502(2) 5_676 ?
Na1 F2 2.284(3) . ?
Na1 O2 2.550(2) 5_666 ?
Na1 O2 2.550(2) 6_565 ?
Na1 O4 2.427(2) 1_565 ?
Na1 O4 2.427(2) 2_665 ?
F1 Gd1 2.4119(19) 6_566 ?
F1 Gd1 2.4810(19) 5_666 ?
F1 Na1 2.502(2) 5_676 ?
F2 Gd1 2.2767(15) 2_655 ?
O1 Gd1 2.471(2) 6_566 ?
O1 Gd1 2.643(2) 4_646 ?
O2 Gd1 2.459(2) 1_545 ?
O2 Na1 2.550(2) 5_666 ?
O3 Gd1 2.665(3) 4_646 ?
O3 Gd1 2.494(2) 7_656 ?
O4 Na1 2.427(2) 1_545 ?

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 Gd1 Na1 120.031(19) 4_656 1_545 ?
F1 Gd1 S1 138.54(4) 5_666 4_656 ?
F1 Gd1 S1 141.32(5) 6_565 4_656 ?
F1 Gd1 S1 84.41(5) . 4_656 ?
F1 Gd1 Na1 86.27(5) . 1_545 ?
F1 Gd1 Na1 41.97(5) 6_565 1_545 ?
F1 Gd1 Na1 42.16(4) 5_666 1_545 ?
F1 Gd1 F1 58.94(8) 6_565 5_666 ?
F1 Gd1 F1 119.34(7) . 6_565 ?
F1 Gd1 F1 60.98(8) . 5_666 ?
F1 Gd1 O1 162.13(7) 5_666 4_656 ?
F1 Gd1 O1 140.48(7) . 6_565 ?
F1 Gd1 O1 90.62(7) 6_565 6_565 ?
F1 Gd1 O1 125.41(7) 6_565 4_656 ?
F1 Gd1 O1 109.51(7) . 4_656 ?
F1 Gd1 O2 70.39(7) . 1_565 ?
F1 Gd1 O2 138.95(7) 6_565 1_565 ?
F1 Gd1 O3 60.29(7) 6_565 7_656 ?
F1 Gd1 O3 114.01(7) 5_666 7_656 ?
F1 Gd1 O3 58.68(7) . 4_656 ?
F1 Gd1 O3 148.88(7) 6_565 4_656 ?
F1 Gd1 O3 148.93(7) . 7_656 ?
F1 Gd1 O3 114.22(7) 5_666 4_656 ?
F1 Gd1 O4 77.01(7) . . ?
F2 Gd1 S1 146.03(6) . 4_656 ?
F2 Gd1 Na1 93.80(6) . 1_545 ?
F2 Gd1 F1 66.73(6) . 6_565 ?
F2 Gd1 F1 95.76(5) . . ?
F2 Gd1 F1 65.55(6) . 5_666 ?
F2 Gd1 O1 71.66(7) . 6_565 ?
F2 Gd1 O1 132.20(7) . 4_656 ?
F2 Gd1 O2 72.77(8) . 1_565 ?
F2 Gd1 O3 141.78(6) . 4_656 ?
F2 Gd1 O3 110.09(6) . 7_656 ?
F2 Gd1 O4 133.13(8) . . ?
O1 Gd1 S1 26.06(5) 4_656 4_656 ?
O1 Gd1 S1 86.68(6) 6_565 4_656 ?
O1 Gd1 Na1 130.71(5) 6_565 1_545 ?
O1 Gd1 Na1 126.73(5) 4_656 1_545 ?
O1 Gd1 F1 134.45(7) 6_565 5_666 ?
O1 Gd1 O1 62.92(9) 6_565 4_656 ?
O1 Gd1 O3 66.99(8) 6_565 7_656 ?
O1 Gd1 O3 108.79(8) 6_565 4_656 ?
O1 Gd1 O3 51.90(7) 4_656 4_656 ?
O2 Gd1 S1 75.40(6) 1_565 4_656 ?
O2 Gd1 Na1 151.20(6) 1_565 1_545 ?
O2 Gd1 F1 109.63(7) 1_565 5_666 ?
O2 Gd1 O1 70.10(8) 1_565 6_565 ?
O2 Gd1 O1 78.42(8) 1_565 4_656 ?
O2 Gd1 O3 132.84(8) 1_565 7_656 ?
O2 Gd1 O3 71.90(8) 1_565 4_656 ?
O3 Gd1 S1 25.97(5) 4_656 4_656 ?
O3 Gd1 S1 83.44(6) 7_656 4_656 ?
O3 Gd1 Na1 75.41(6) 7_656 1_545 ?
O3 Gd1 Na1 110.60(5) 4_656 1_545 ?
O3 Gd1 O1 65.39(8) 7_656 4_656 ?
O3 Gd1 O3 104.42(8) 7_656 4_656 ?
O4 Gd1 S1 80.14(6) . 4_656 ?
O4 Gd1 Na1 40.14(6) . 1_545 ?
O4 Gd1 F1 70.86(7) . 5_666 ?
O4 Gd1 F1 76.78(7) . 6_565 ?
O4 Gd1 O1 92.69(8) . 4_656 ?
O4 Gd1 O1 138.80(8) . 6_565 ?
O4 Gd1 O2 140.64(8) . 1_565 ?
O4 Gd1 O3 72.60(8) . 4_656 ?
O4 Gd1 O3 72.79(8) . 7_656 ?
Na1 S1 Gd1 170.39(3) 1_545 4_646 ?
O1 S1 Gd1 51.73(10) . 4_646 ?
O1 S1 Na1 134.44(10) . 1_545 ?
O2 S1 Gd1 120.03(10) . 4_646 ?
O2 S1 Na1 66.95(10) . 1_545 ?
O2 S1 O1 109.60(14) . . ?
O2 S1 O3 111.99(14) . . ?
O3 S1 Gd1 52.51(10) . 4_646 ?
O3 S1 Na1 119.81(11) . 1_545 ?
O3 S1 O1 103.88(14) . . ?
O4 S1 Gd1 130.97(10) . 4_646 ?
O4 S1 Na1 42.95(10) . 1_545 ?
O4 S1 O1 111.25(14) . . ?
O4 S1 O2 108.98(14) . . ?
O4 S1 O3 111.10(15) . . ?
Gd1 Na1 Gd1 61.00(3) 1_565 2_665 ?
Gd1 Na1 Gd1 64.76(2) 1_565 5_676 ?
Gd1 Na1 Gd1 65.90(2) 2_665 5_676 ?
S1 Na1 Gd1 123.52(5) 2_665 1_565 ?
S1 Na1 Gd1 63.84(2) 2_665 2_665 ?
S1 Na1 Gd1 123.52(5) 1_565 2_665 ?
S1 Na1 Gd1 102.76(2) 2_665 5_676 ?
S1 Na1 Gd1 63.84(2) 1_565 1_565 ?
S1 Na1 Gd1 80.893(19) 1_565 5_676 ?
S1 Na1 S1 172.59(7) 2_665 1_565 ?
F1 Na1 Gd1 89.75(6) 6_575 5_676 ?
F1 Na1 Gd1 40.15(5) 6_575 1_565 ?
F1 Na1 Gd1 41.74(5) 6_575 2_665 ?
F1 Na1 Gd1 32.33(4) 5_676 5_676 ?
F1 Na1 Gd1 41.74(5) 5_676 1_565 ?
F1 Na1 Gd1 40.15(5) 5_676 2_665 ?
F1 Na1 S1 88.83(5) 6_575 2_665 ?
F1 Na1 S1 97.69(6) 5_676 2_665 ?
F1 Na1 S1 88.83(5) 5_676 1_565 ?
F1 Na1 S1 97.69(6) 6_575 1_565 ?
F1 Na1 F1 57.54(9) 5_676 6_575 ?
F1 Na1 O2 66.29(7) 6_575 6_565 ?
F1 Na1 O2 122.94(9) 6_575 5_666 ?
F1 Na1 O2 122.94(9) 5_676 6_565 ?
F1 Na1 O2 66.29(7) 5_676 5_666 ?
F2 Na1 Gd1 149.501(15) . 1_565 ?
F2 Na1 Gd1 149.501(15) . 2_665 ?
F2 Na1 Gd1 118.98(2) . 5_676 ?
F2 Na1 S1 86.30(3) . 1_565 ?
F2 Na1 S1 86.30(3) . 2_665 ?
F2 Na1 F1 151.23(5) . 6_575 ?
F2 Na1 F1 151.23(5) . 5_676 ?
F2 Na1 O2 85.37(6) . 6_565 ?
F2 Na1 O2 85.37(6) . 5_666 ?
F2 Na1 O4 110.09(7) . 1_565 ?
F2 Na1 O4 110.09(7) . 2_665 ?
O2 Na1 Gd1 88.09(6) 6_565 1_565 ?
O2 Na1 Gd1 99.93(6) 6_565 2_665 ?
O2 Na1 Gd1 99.93(6) 5_666 1_565 ?
O2 Na1 Gd1 88.09(6) 5_666 2_665 ?
O2 Na1 Gd1 35.82(5) 5_666 5_676 ?
O2 Na1 Gd1 152.76(8) 6_565 5_676 ?
O2 Na1 S1 90.05(6) 6_565 2_665 ?
O2 Na1 S1 89.35(6) 5_666 2_665 ?
O2 Na1 S1 89.35(6) 6_565 1_565 ?
O2 Na1 S1 90.05(6) 5_666 1_565 ?
O2 Na1 O2 170.73(13) 6_565 5_666 ?
O4 Na1 Gd1 39.73(6) 1_565 1_565 ?
O4 Na1 Gd1 100.21(8) 2_665 1_565 ?
O4 Na1 Gd1 73.59(6) 1_565 5_676 ?
O4 Na1 Gd1 100.21(8) 1_565 2_665 ?
O4 Na1 Gd1 39.73(6) 2_665 2_665 ?
O4 Na1 Gd1 87.12(6) 2_665 5_676 ?
O4 Na1 S1 24.19(5) 2_665 2_665 ?
O4 Na1 S1 163.06(9) 1_565 2_665 ?
O4 Na1 S1 24.19(5) 1_565 1_565 ?
O4 Na1 S1 163.06(9) 2_665 1_565 ?
O4 Na1 F1 74.75(8) 1_565 6_575 ?
O4 Na1 F1 70.18(8) 1_565 5_676 ?
O4 Na1 F1 70.18(8) 2_665 6_575 ?
O4 Na1 F1 74.75(8) 2_665 5_676 ?
O4 Na1 O2 96.07(8) 1_565 5_666 ?
O4 Na1 O2 87.12(8) 2_665 5_666 ?
O4 Na1 O2 96.07(8) 2_665 6_565 ?
O4 Na1 O2 87.12(8) 1_565 6_565 ?
O4 Na1 O4 139.82(13) 1_565 2_665 ?
Gd1 F1 Gd1 100.47(7) 6_566 5_666 ?
Gd1 F1 Gd1 119.02(8) . 5_666 ?
Gd1 F1 Gd1 125.24(8) . 6_566 ?
Gd1 F1 Na1 97.89(7) 6_566 5_676 ?
Gd1 F1 Na1 112.63(8) . 5_676 ?
Gd1 F1 Na1 96.09(7) 5_666 5_676 ?
Gd1 F2 Gd1 111.39(11) . 2_655 ?
Gd1 F2 Na1 124.30(5) . . ?
Gd1 F2 Na1 124.30(5) 2_655 . ?
Gd1 O1 Gd1 117.08(9) 6_566 4_646 ?
S1 O1 Gd1 102.21(12) . 4_646 ?
S1 O1 Gd1 133.20(14) . 6_566 ?
Gd1 O2 Na1 106.81(9) 1_545 5_666 ?
S1 O2 Gd1 136.99(15) . 1_545 ?
S1 O2 Na1 115.12(13) . 5_666 ?
Gd1 O3 Gd1 109.40(9) 7_656 4_646 ?
S1 O3 Gd1 101.51(12) . 4_646 ?
S1 O3 Gd1 147.61(15) . 7_656 ?
Gd1 O4 Na1 100.13(9) . 1_545 ?
S1 O4 Gd1 146.60(14) . . ?
S1 O4 Na1 112.87(13) . 1_545 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 S1 O1 Gd1 147.4(2) 4_646 . . 6_566 ?
Gd1 S1 O2 Gd1 -80.2(2) 4_646 . . 1_545 ?
Gd1 S1 O2 Na1 85.95(13) 4_646 . . 5_666 ?
Gd1 S1 O3 Gd1 162.5(3) 4_646 . . 7_656 ?
Gd1 S1 O4 Gd1 -19.9(3) 4_646 . . . ?
Gd1 S1 O4 Na1 169.63(4) 4_646 . . 1_545 ?
Na1 S1 O1 Gd1 -170.16(6) 1_545 . . 4_646 ?
Na1 S1 O1 Gd1 -22.8(3) 1_545 . . 6_566 ?
Na1 S1 O2 Gd1 92.41(19) 1_545 . . 1_545 ?
Na1 S1 O2 Na1 -101.44(12) 1_545 . . 5_666 ?
Na1 S1 O3 Gd1 173.05(5) 1_545 . . 4_646 ?
Na1 S1 O3 Gd1 -24.4(3) 1_545 . . 7_656 ?
Na1 S1 O4 Gd1 170.5(4) 1_545 . . . ?
O1 S1 O2 Gd1 -136.57(19) . . . 1_545 ?
O1 S1 O2 Na1 29.57(18) . . . 5_666 ?
O1 S1 O3 Gd1 6.45(14) . . . 4_646 ?
O1 S1 O3 Gd1 169.0(2) . . . 7_656 ?
O1 S1 O4 Gd1 37.3(3) . . . . ?
O1 S1 O4 Na1 -133.23(14) . . . 1_545 ?
O2 S1 O1 Gd1 -99.30(19) . . . 6_566 ?
O2 S1 O1 Gd1 113.31(13) . . . 4_646 ?
O2 S1 O3 Gd1 50.8(3) . . . 7_656 ?
O2 S1 O3 Gd1 -111.74(13) . . . 4_646 ?
O2 S1 O4 Gd1 158.2(2) . . . . ?
O2 S1 O4 Na1 -12.29(17) . . . 1_545 ?
O3 S1 O1 Gd1 140.87(17) . . . 6_566 ?
O3 S1 O1 Gd1 -6.51(14) . . . 4_646 ?
O3 S1 O2 Gd1 -21.8(2) . . . 1_545 ?
O3 S1 O2 Na1 144.30(14) . . . 5_666 ?
O3 S1 O4 Gd1 -77.9(3) . . . . ?
O3 S1 O4 Na1 111.56(14) . . . 1_545 ?
O4 S1 O1 Gd1 -126.11(13) . . . 4_646 ?
O4 S1 O1 Gd1 21.3(2) . . . 6_566 ?
O4 S1 O2 Gd1 101.5(2) . . . 1_545 ?
O4 S1 O2 Na1 -92.38(15) . . . 5_666 ?
O4 S1 O3 Gd1 126.14(12) . . . 4_646 ?
O4 S1 O3 Gd1 -71.4(3) . . . 7_656 ?

_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_NaLa2S2O8F3
_database_code_depnum_ccdc_archive 'CCDC 2247830'
loop_
_audit_author_name
_audit_author_address
'Jingdong Yan'
;Xinjiang Technical Institute of Physics and Chemistry
China
;
_audit_update_record             
;
2023-03-10 deposited with the CCDC.	2023-04-18 downloaded from the CCDC.
;
_audit_creation_date             2022-04-07
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'F3 La2 Na O8 S2'
_chemical_formula_sum            'F3 La2 Na O8 S2'
_chemical_formula_weight         549.93
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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'
O O 0.0106 0.0060 '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      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                   15.7880(10)
_cell_length_b                   6.9859(4)
_cell_length_c                   8.3004(5)
_cell_angle_alpha                90
_cell_angle_beta                 115.725(2)
_cell_angle_gamma                90
_cell_volume                     824.74(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7289
_cell_measurement_temperature    298.0
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      2.86
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.861
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4791
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1381 before and 0.0656 after correction.
The Ratio of minimum to maximum transmission is 0.6426.
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    4.429
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7248
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.521
_diffrn_reflns_theta_min         2.864
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.990
_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                920
_reflns_number_total             936
_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 V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       0.0115(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         936
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0133
_refine_ls_R_factor_gt           0.0131
_refine_ls_restrained_S_all      1.089
_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)+1.3950P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0330
_refine_ls_wR_factor_ref         0.0331
_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
La1 La 0.62035(2) 0.90862(2) 0.96297(2) 0.00724(9) Uani 1 1 d . . . . .
S1 S 0.32144(5) 0.41380(7) 0.33854(9) 0.00763(13) Uani 1 1 d . . . . .
Na1 Na 0.5000 0.3824(2) 0.7500 0.0216(4) Uani 1 2 d S T P . .
F1 F 0.5000 0.7132(3) 0.7500 0.0140(4) Uani 1 2 d S T P . .
F2 F 0.54535(10) 0.94192(19) 1.16063(19) 0.0127(3) Uani 1 1 d . . . . .
O1 O 0.30610(12) 0.3498(2) 0.1572(2) 0.0122(3) Uani 1 1 d . . . . .
O2 O 0.36833(13) 0.2644(2) 0.4717(2) 0.0143(4) Uani 1 1 d . . . . .
O3 O 0.37977(14) 0.5866(2) 0.3871(3) 0.0138(4) Uani 1 1 d . . . . .
O4 O 0.22638(12) 0.4528(3) 0.3219(2) 0.0134(4) 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
La1 S1 3.3477(7) 3_556 ?
La1 Na1 3.8436(13) 1_565 ?
La1 F1 2.3838(11) . ?
La1 F2 2.4921(14) 6_575 ?
La1 F2 2.4155(14) . ?
La1 F2 2.5801(15) 5_677 ?
La1 O1 2.6951(17) 3_556 ?
La1 O1 2.5702(16) 5_666 ?
La1 O2 2.5334(16) 2_666 ?
La1 O3 2.5710(16) 2_656 ?
La1 O4 2.7282(18) 3_556 ?
La1 O4 2.6101(18) 8_566 ?
S1 La1 3.3477(7) 3_444 ?
S1 O1 1.4862(17) . ?
S1 O2 1.4661(17) . ?
S1 O3 1.4650(16) . ?
S1 O4 1.4716(18) . ?
Na1 La1 4.1634(13) 2_656 ?
Na1 La1 3.8436(13) 1_545 ?
Na1 La1 3.8436(13) 2_646 ?
Na1 S1 3.3618(7) 2_656 ?
Na1 Na1 0.000(3) 2_656 ?
Na1 F1 2.311(2) . ?
Na1 F2 2.5801(19) 6_565 ?
Na1 F2 2.5801(19) 5_667 ?
Na1 O2 2.4836(19) 2_656 ?
Na1 O2 2.4836(19) . ?
Na1 O3 2.612(2) 6_566 ?
Na1 O3 2.612(2) 5_666 ?
F1 La1 2.3838(11) 2_656 ?
F1 Na1 2.311(2) 2_656 ?
F2 La1 2.4920(14) 6_576 ?
F2 La1 2.5800(15) 5_677 ?
F2 Na1 2.5801(19) 5_667 ?
O1 La1 2.5702(16) 5_666 ?
O1 La1 2.6952(17) 3_444 ?
O2 La1 2.5333(16) 2_646 ?
O2 Na1 2.4836(19) 2_656 ?
O3 La1 2.5710(16) 2_656 ?
O3 Na1 2.612(2) 5_666 ?
O4 La1 2.7282(18) 3_444 ?
O4 La1 2.6101(17) 8_465 ?

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 La1 Na1 119.911(15) 3_556 1_565 ?
F1 La1 S1 145.61(4) . 3_556 ?
F1 La1 Na1 94.37(4) . 1_565 ?
F1 La1 F2 65.96(4) . 5_677 ?
F1 La1 F2 95.21(4) . . ?
F1 La1 F2 67.40(5) . 6_575 ?
F1 La1 O1 70.07(5) . 5_666 ?
F1 La1 O1 131.78(5) . 3_556 ?
F1 La1 O2 132.83(6) . 2_666 ?
F1 La1 O3 71.95(6) . 2_656 ?
F1 La1 O4 109.85(4) . 8_566 ?
F1 La1 O4 142.03(5) . 3_556 ?
F2 La1 S1 138.94(3) 5_677 3_556 ?
F2 La1 S1 141.01(3) 6_575 3_556 ?
F2 La1 S1 85.00(4) . 3_556 ?
F2 La1 Na1 86.52(3) . 1_565 ?
F2 La1 Na1 41.59(3) 6_575 1_565 ?
F2 La1 Na1 41.85(3) 5_677 1_565 ?
F2 La1 F2 119.01(5) . 6_575 ?
F2 La1 F2 61.30(6) . 5_677 ?
F2 La1 F2 58.23(6) 6_575 5_677 ?
F2 La1 O1 162.15(5) 5_677 3_556 ?
F2 La1 O1 109.60(5) . 3_556 ?
F2 La1 O1 90.04(5) 6_575 5_666 ?
F2 La1 O1 125.75(5) 6_575 3_556 ?
F2 La1 O1 140.21(5) . 5_666 ?
F2 La1 O2 76.70(5) . 2_666 ?
F2 La1 O2 76.29(5) 6_575 2_666 ?
F2 La1 O3 69.63(5) . 2_656 ?
F2 La1 O3 138.95(6) 6_575 2_656 ?
F2 La1 O4 115.09(5) 5_677 3_556 ?
F2 La1 O4 150.23(5) . 8_566 ?
F2 La1 O4 60.64(5) 6_575 8_566 ?
F2 La1 O4 148.24(5) 6_575 3_556 ?
F2 La1 O4 59.79(5) . 3_556 ?
F2 La1 O4 114.12(5) 5_677 8_566 ?
O1 La1 S1 87.90(4) 5_666 3_556 ?
O1 La1 S1 25.69(4) 3_556 3_556 ?
O1 La1 Na1 126.79(4) 3_556 1_565 ?
O1 La1 Na1 129.99(4) 5_666 1_565 ?
O1 La1 F2 132.91(5) 5_666 5_677 ?
O1 La1 O1 64.36(6) 5_666 3_556 ?
O1 La1 O3 70.65(6) 5_666 2_656 ?
O1 La1 O4 66.46(5) 5_666 8_566 ?
O1 La1 O4 109.68(5) 5_666 3_556 ?
O1 La1 O4 51.07(5) 3_556 3_556 ?
O2 La1 S1 80.78(4) 2_666 3_556 ?
O2 La1 Na1 39.52(4) 2_666 1_565 ?
O2 La1 F2 69.71(5) 2_666 5_677 ?
O2 La1 O1 140.37(6) 2_666 5_666 ?
O2 La1 O1 93.69(6) 2_666 3_556 ?
O2 La1 O3 140.31(6) 2_666 2_656 ?
O2 La1 O4 72.69(6) 2_666 3_556 ?
O2 La1 O4 74.51(6) 2_666 8_566 ?
O3 La1 S1 76.02(5) 2_656 3_556 ?
O3 La1 Na1 150.68(4) 2_656 1_565 ?
O3 La1 F2 109.44(6) 2_656 5_677 ?
O3 La1 O1 78.83(6) 2_656 3_556 ?
O3 La1 O4 72.52(6) 2_656 3_556 ?
O3 La1 O4 132.61(6) 2_656 8_566 ?
O4 La1 S1 83.11(4) 8_566 3_556 ?
O4 La1 S1 25.52(4) 3_556 3_556 ?
O4 La1 Na1 76.09(4) 8_566 1_565 ?
O4 La1 Na1 110.56(4) 3_556 1_565 ?
O4 La1 O1 65.27(5) 8_566 3_556 ?
O4 La1 O4 103.82(6) 8_566 3_556 ?
O1 S1 La1 51.81(7) . 3_444 ?
O2 S1 La1 131.21(7) . 3_444 ?
O2 S1 O1 110.88(10) . . ?
O2 S1 O4 111.31(11) . . ?
O3 S1 La1 119.60(8) . 3_444 ?
O3 S1 O1 109.48(11) . . ?
O3 S1 O2 109.15(11) . . ?
O3 S1 O4 111.51(11) . . ?
O4 S1 La1 53.00(7) . 3_444 ?
O4 S1 O1 104.44(10) . . ?
La1 Na1 La1 177.43(2) 1_545 2_656 ?
La1 Na1 La1 61.12(2) 2_646 1_545 ?
La1 Na1 La1 121.444(5) 2_646 2_656 ?
S1 Na1 La1 113.62(4) 2_656 2_656 ?
S1 Na1 La1 63.885(17) 2_656 1_545 ?
S1 Na1 La1 123.55(4) 2_656 2_646 ?
Na1 Na1 La1 0(10) 2_656 2_646 ?
Na1 Na1 La1 0(7) 2_656 2_656 ?
Na1 Na1 La1 0(9) 2_656 1_545 ?
Na1 Na1 S1 0(10) 2_656 2_656 ?
Na1 Na1 F1 0(10) 2_656 . ?
Na1 Na1 F2 0(10) 2_656 6_565 ?
Na1 Na1 F2 0(10) 2_656 5_667 ?
Na1 Na1 O2 0(10) 2_656 . ?
Na1 Na1 O2 0(10) 2_656 2_656 ?
Na1 Na1 O3 0(10) 2_656 5_666 ?
Na1 Na1 O3 0(10) 2_656 6_566 ?
F1 Na1 La1 149.439(12) . 1_545 ?
F1 Na1 La1 27.995(10) . 2_656 ?
F1 Na1 La1 149.439(12) . 2_646 ?
F1 Na1 S1 86.26(3) . 2_656 ?
F1 Na1 F2 151.41(3) . 5_667 ?
F1 Na1 F2 151.41(3) . 6_565 ?
F1 Na1 O2 109.39(5) . 2_656 ?
F1 Na1 O2 109.39(5) . . ?
F1 Na1 O3 85.25(5) . 5_666 ?
F1 Na1 O3 85.25(4) . 6_566 ?
F2 Na1 La1 139.90(3) 5_667 2_656 ?
F2 Na1 La1 41.85(4) 6_565 2_646 ?
F2 Na1 La1 39.88(4) 6_565 1_545 ?
F2 Na1 La1 141.79(3) 6_565 2_656 ?
F2 Na1 La1 41.85(4) 5_667 1_545 ?
F2 Na1 La1 39.88(4) 5_667 2_646 ?
F2 Na1 S1 97.73(4) 6_565 2_656 ?
F2 Na1 S1 88.87(4) 5_667 2_656 ?
F2 Na1 F2 57.17(7) 6_565 5_667 ?
F2 Na1 O3 66.58(5) 5_667 6_566 ?
F2 Na1 O3 66.58(5) 6_565 5_666 ?
F2 Na1 O3 122.88(6) 5_667 5_666 ?
F2 Na1 O3 122.88(6) 6_565 6_566 ?
O2 Na1 La1 40.47(4) 2_656 1_545 ?
O2 Na1 La1 137.01(6) 2_656 2_656 ?
O2 Na1 La1 81.65(4) . 2_656 ?
O2 Na1 La1 100.90(6) . 1_545 ?
O2 Na1 La1 100.90(6) 2_656 2_646 ?
O2 Na1 La1 40.47(4) . 2_646 ?
O2 Na1 S1 23.44(4) 2_656 2_656 ?
O2 Na1 S1 163.91(7) . 2_656 ?
O2 Na1 F2 70.48(6) 2_656 5_667 ?
O2 Na1 F2 75.59(6) 2_656 6_565 ?
O2 Na1 F2 70.48(6) . 6_565 ?
O2 Na1 F2 75.59(6) . 5_667 ?
O2 Na1 O2 141.22(10) 2_656 . ?
O2 Na1 O3 87.68(6) . 6_566 ?
O2 Na1 O3 87.68(6) 2_656 5_666 ?
O2 Na1 O3 95.48(6) 2_656 6_566 ?
O2 Na1 O3 95.48(6) . 5_666 ?
O3 Na1 La1 87.94(4) 6_566 2_646 ?
O3 Na1 La1 100.29(5) 5_666 2_646 ?
O3 Na1 La1 100.29(5) 6_566 1_545 ?
O3 Na1 La1 80.08(4) 6_566 2_656 ?
O3 Na1 La1 87.94(4) 5_666 1_545 ?
O3 Na1 La1 91.48(5) 5_666 2_656 ?
O3 Na1 S1 89.41(5) 5_666 2_656 ?
O3 Na1 S1 89.97(5) 6_566 2_656 ?
O3 Na1 O3 170.49(9) 5_666 6_566 ?
La1 F1 La1 110.14(7) 2_656 . ?
Na1 F1 La1 124.93(4) . . ?
Na1 F1 La1 124.93(4) . 2_656 ?
Na1 F1 La1 124.93(4) 2_656 . ?
Na1 F1 La1 124.93(4) 2_656 2_656 ?
Na1 F1 Na1 0.0 2_656 . ?
La1 F2 La1 100.80(5) 6_576 5_677 ?
La1 F2 La1 118.70(6) . 5_677 ?
La1 F2 La1 124.45(6) . 6_576 ?
La1 F2 Na1 98.52(5) 6_576 5_667 ?
La1 F2 Na1 96.30(5) 5_677 5_667 ?
La1 F2 Na1 112.94(5) . 5_667 ?
La1 O1 La1 115.64(6) 5_666 3_444 ?
S1 O1 La1 134.59(10) . 5_666 ?
S1 O1 La1 102.50(8) . 3_444 ?
S1 O2 La1 145.64(11) . 2_646 ?
S1 O2 Na1 114.19(10) . . ?
S1 O2 Na1 114.19(10) . 2_656 ?
Na1 O2 La1 100.01(7) 2_656 2_646 ?
Na1 O2 La1 100.01(7) . 2_646 ?
Na1 O2 Na1 0.00(7) 2_656 . ?
La1 O3 Na1 106.96(7) 2_656 5_666 ?
S1 O3 La1 136.21(12) . 2_656 ?
S1 O3 Na1 115.93(10) . 5_666 ?
La1 O4 La1 108.84(6) 8_465 3_444 ?
S1 O4 La1 148.55(11) . 8_465 ?
S1 O4 La1 101.48(9) . 3_444 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
La1 S1 O1 La1 -147.24(17) 3_444 . . 5_666 ?
La1 S1 O2 La1 17.5(3) 3_444 . . 2_646 ?
La1 S1 O2 Na1 -168.44(3) 3_444 . . . ?
La1 S1 O2 Na1 -168.44(3) 3_444 . . 2_656 ?
La1 S1 O3 La1 80.82(16) 3_444 . . 2_656 ?
La1 S1 O3 Na1 -86.63(10) 3_444 . . 5_666 ?
La1 S1 O4 La1 -164.5(2) 3_444 . . 8_465 ?
O1 S1 O2 La1 -39.4(2) . . . 2_646 ?
O1 S1 O2 Na1 134.62(10) . . . 2_656 ?
O1 S1 O2 Na1 134.62(10) . . . . ?
O1 S1 O3 La1 137.22(15) . . . 2_656 ?
O1 S1 O3 Na1 -30.22(14) . . . 5_666 ?
O1 S1 O4 La1 -171.02(19) . . . 8_465 ?
O1 S1 O4 La1 -6.57(10) . . . 3_444 ?
O2 S1 O1 La1 126.66(9) . . . 3_444 ?
O2 S1 O1 La1 -20.57(17) . . . 5_666 ?
O2 S1 O3 La1 -101.24(17) . . . 2_656 ?
O2 S1 O3 Na1 91.32(12) . . . 5_666 ?
O2 S1 O4 La1 -126.27(9) . . . 3_444 ?
O2 S1 O4 La1 69.3(2) . . . 8_465 ?
O3 S1 O1 La1 99.91(14) . . . 5_666 ?
O3 S1 O1 La1 -112.85(10) . . . 3_444 ?
O3 S1 O2 La1 -160.09(18) . . . 2_646 ?
O3 S1 O2 Na1 13.93(14) . . . 2_656 ?
O3 S1 O2 Na1 13.93(14) . . . . ?
O3 S1 O4 La1 -52.9(2) . . . 8_465 ?
O3 S1 O4 La1 111.58(10) . . . 3_444 ?
O4 S1 O1 La1 6.67(10) . . . 3_444 ?
O4 S1 O1 La1 -140.56(13) . . . 5_666 ?
O4 S1 O2 La1 76.4(2) . . . 2_646 ?
O4 S1 O2 Na1 -109.58(11) . . . 2_656 ?
O4 S1 O2 Na1 -109.58(11) . . . . ?
O4 S1 O3 La1 22.1(2) . . . 2_656 ?
O4 S1 O3 Na1 -145.29(11) . . . 5_666 ?

_olex2_submission_special_instructions 'No special instructions were received'
