# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 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_mo_La6_100K_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2207042'
loop_
_audit_author_name
_audit_author_address
'Julien Haines'
;Institut Charles Gerhardt Montpellier
France
;
_audit_update_record             
;
2022-09-13 deposited with the CCDC.	2023-02-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'H6 La3 Na3 O27 S6'
_chemical_formula_iupac          ?
_chemical_formula_weight         1116.09
_chemical_absolute_configuration ?

_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           144
_space_group_name_H-M_alt        'P 31'
_space_group_name_Hall           'P 31'

_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'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'

_cell_length_a                   7.0227(5)
_cell_length_b                   7.0227(5)
_cell_length_c                   12.9450(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     552.89(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9577
_cell_measurement_theta_min      3.1474
_cell_measurement_theta_max      52.2701
_cell_measurement_temperature    100.(2)


_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.353
_exptl_crystal_F_000             522
_exptl_transmission_factor_min   0.822
_exptl_transmission_factor_max   1
_exptl_crystal_size_max          0.202
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    6.444
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  BRUKER
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27080
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.15
_diffrn_reflns_theta_max         52.27
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.901
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.865
_reflns_number_total             8289
_reflns_number_gt                8289
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.970
_reflns_Friedel_fraction_max     0.955
_reflns_Friedel_fraction_full    0.829

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] 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     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0220(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 4078 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(4)
_refine_ls_number_reflns         8289
_refine_ls_number_parameters     120
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0150
_refine_ls_R_factor_gt           0.0150
_refine_ls_wR_factor_ref         0.0350
_refine_ls_wR_factor_gt          0.0350
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_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
La01 La -0.42323(2) 0.01318(2) 0.33501(2) 0.00218(1) Uani 1 1 d . . . . .
Na02 Na -0.47075(16) -0.0058(2) 0.83342(8) 0.00657(12) Uani 1 1 d . . . . .
S003 S -0.44465(9) -0.01571(10) 0.08801(3) 0.00283(6) Uani 1 1 d . . . . .
S004 S -0.01000(7) -0.45530(10) 0.91500(3) 0.00282(7) Uani 1 1 d . . . . .
O04A O -0.4158(2) 0.8200(2) 0.03080(10) 0.00681(17) Uani 1 1 d . . . . .
O04B O 0.8539(2) -0.3956(2) 0.97978(10) 0.00674(16) Uani 1 1 d . . . . .
O05A O -0.6311(2) 0.8800(3) 0.16104(10) 0.00572(15) Uani 1 1 d . . . . .
O05B O 0.8497(3) -0.6349(2) 0.84274(10) 0.00673(18) Uani 1 1 d . . . . .
O06A O -0.2456(2) 0.1195(2) 0.15247(10) 0.00602(15) Uani 1 1 d . . . . .
O06B O 0.1413(2) -0.2671(2) 0.84973(9) 0.00582(15) Uani 1 1 d . . . . .
O07A O -0.4764(3) 0.1214(2) 0.01184(10) 0.00670(17) Uani 1 1 d . . . . .
O07B O 0.1125(2) 0.4799(2) 0.98448(10) 0.00683(17) Uani 1 1 d . . . . .
O08 O -0.0656(3) 0.0196(3) 0.36548(14) 0.0124(2) 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
La01 O04A 2.4677(14) 2_565 ?
La01 O07A 2.4867(15) 2_565 ?
La01 O07B 2.5072(14) 2_554 ?
La01 O08 2.5200(16) . ?
La01 O04B 2.5620(14) 2_444 ?
La01 O05B 2.5738(14) 3_664 ?
La01 O05A 2.5909(13) 1_545 ?
La01 O06A 2.6012(13) . ?
La01 O06B 2.6104(13) 3_554 ?
La01 S004 3.1962(7) 3_554 ?
La01 S003 3.2026(7) . ?
La01 Na02 4.0264(13) 2_564 ?
Na02 O06B 2.4154(17) 1_455 ?
Na02 O05B 2.4499(17) 1_465 ?
Na02 O07A 2.4838(17) 1_556 ?
Na02 O05A 2.4895(19) 3_345 ?
Na02 O06A 2.5524(17) 3_455 ?
Na02 O07B 2.5631(17) 3_454 ?
Na02 O04B 2.7845(18) 3_664 ?
Na02 O04A 2.9407(18) 1_546 ?
Na02 S004 3.2628(11) 3_554 ?
Na02 S003 3.3034(11) 1_556 ?
S003 O04A 1.4681(14) 1_545 ?
S003 O07A 1.4709(14) . ?
S003 O05A 1.4785(14) 1_545 ?
S003 O06A 1.4918(14) . ?
S004 O07B 1.4658(14) 1_545 ?
S004 O06B 1.4785(14) . ?
S004 O05B 1.4811(15) 1_455 ?
S004 O04B 1.4811(14) 1_455 ?

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
O04A La01 O07A 144.14(5) 2_565 2_565 ?
O04A La01 O07B 74.77(5) 2_565 2_554 ?
O07A La01 O07B 140.32(5) 2_565 2_554 ?
O04A La01 O08 138.66(5) 2_565 . ?
O07A La01 O08 71.19(5) 2_565 . ?
O07B La01 O08 70.04(5) 2_554 . ?
O04A La01 O04B 74.06(4) 2_565 2_444 ?
O07A La01 O04B 73.78(5) 2_565 2_444 ?
O07B La01 O04B 144.59(5) 2_554 2_444 ?
O08 La01 O04B 144.96(5) . 2_444 ?
O04A La01 O05B 77.89(5) 2_565 3_664 ?
O07A La01 O05B 75.68(5) 2_565 3_664 ?
O07B La01 O05B 120.64(4) 2_554 3_664 ?
O08 La01 O05B 101.99(5) . 3_664 ?
O04B La01 O05B 67.94(4) 2_444 3_664 ?
O04A La01 O05A 69.16(4) 2_565 1_545 ?
O07A La01 O05A 117.36(4) 2_565 1_545 ?
O07B La01 O05A 77.14(4) 2_554 1_545 ?
O08 La01 O05A 121.27(5) . 1_545 ?
O04B La01 O05A 76.41(5) 2_444 1_545 ?
O05B La01 O05A 136.72(4) 3_664 1_545 ?
O04A La01 O06A 123.49(4) 2_565 . ?
O07A La01 O06A 73.12(4) 2_565 . ?
O07B La01 O06A 91.32(4) 2_554 . ?
O08 La01 O06A 78.83(5) . . ?
O04B La01 O06A 92.05(4) 2_444 . ?
O05B La01 O06A 146.65(5) 3_664 . ?
O05A La01 O06A 54.33(4) 1_545 . ?
O04A La01 O06B 80.43(4) 2_565 3_554 ?
O07A La01 O06B 102.70(4) 2_565 3_554 ?
O07B La01 O06B 69.81(4) 2_554 3_554 ?
O08 La01 O06B 67.68(5) . 3_554 ?
O04B La01 O06B 120.31(4) 2_444 3_554 ?
O05B La01 O06B 54.23(4) 3_664 3_554 ?
O05A La01 O06B 139.83(4) 1_545 3_554 ?
O06A La01 O06B 145.41(4) . 3_554 ?
O04A La01 S004 78.98(3) 2_565 3_554 ?
O07A La01 S004 88.08(3) 2_565 3_554 ?
O07B La01 S004 95.74(3) 2_554 3_554 ?
O08 La01 S004 83.58(4) . 3_554 ?
O04B La01 S004 94.42(3) 2_444 3_554 ?
O05B La01 S004 27.10(3) 3_664 3_554 ?
O05A La01 S004 148.13(3) 1_545 3_554 ?
O06A La01 S004 157.53(3) . 3_554 ?
O06B La01 S004 27.18(3) 3_554 3_554 ?
O04A La01 S003 96.14(3) 2_565 . ?
O07A La01 S003 96.30(3) 2_565 . ?
O07B La01 S003 82.32(3) 2_554 . ?
O08 La01 S003 99.92(4) . . ?
O04B La01 S003 84.71(3) 2_444 . ?
O05B La01 S003 152.63(3) 3_664 . ?
O05A La01 S003 27.02(3) 1_545 . ?
O06A La01 S003 27.36(3) . . ?
O06B La01 S003 151.89(3) 3_554 . ?
S004 La01 S003 175.088(9) 3_554 . ?
O04A La01 Na02 142.50(4) 2_565 2_564 ?
O07A La01 Na02 35.88(3) 2_565 2_564 ?
O07B La01 Na02 124.74(4) 2_554 2_564 ?
O08 La01 Na02 77.46(4) . 2_564 ?
O04B La01 Na02 74.84(3) 2_444 2_564 ?
O05B La01 Na02 108.84(4) 3_664 2_564 ?
O05A La01 Na02 83.60(4) 1_545 2_564 ?
O06A La01 Na02 38.19(3) . 2_564 ?
O06B La01 Na02 134.24(4) 3_554 2_564 ?
S004 La01 Na02 123.942(18) 3_554 2_564 ?
S003 La01 Na02 60.51(2) . 2_564 ?
O06B Na02 O05B 152.98(7) 1_455 1_465 ?
O06B Na02 O07A 88.70(6) 1_455 1_556 ?
O05B Na02 O07A 75.11(6) 1_465 1_556 ?
O06B Na02 O05A 76.35(6) 1_455 3_345 ?
O05B Na02 O05A 129.78(7) 1_465 3_345 ?
O07A Na02 O05A 113.21(6) 1_556 3_345 ?
O06B Na02 O06A 78.68(5) 1_455 3_455 ?
O05B Na02 O06A 76.15(6) 1_465 3_455 ?
O07A Na02 O06A 74.02(6) 1_556 3_455 ?
O05A Na02 O06A 153.72(7) 3_345 3_455 ?
O06B Na02 O07B 72.02(5) 1_455 3_454 ?
O05B Na02 O07B 113.18(6) 1_465 3_454 ?
O07A Na02 O07B 151.25(7) 1_556 3_454 ?
O05A Na02 O07B 83.40(6) 3_345 3_454 ?
O06A Na02 O07B 81.25(5) 3_455 3_454 ?
O06B Na02 O04B 124.64(6) 1_455 3_664 ?
O05B Na02 O04B 66.14(5) 1_465 3_664 ?
O07A Na02 O04B 140.95(7) 1_556 3_664 ?
O05A Na02 O04B 95.72(6) 3_345 3_664 ?
O06A Na02 O04B 91.75(6) 3_455 3_664 ?
O07B Na02 O04B 52.62(5) 3_454 3_664 ?
O06B Na02 O04A 86.61(5) 1_455 1_546 ?
O05B Na02 O04A 99.08(5) 1_465 1_546 ?
O07A Na02 O04A 51.00(5) 1_556 1_546 ?
O05A Na02 O04A 63.24(5) 3_345 1_546 ?
O06A Na02 O04A 123.33(6) 3_455 1_546 ?
O07B Na02 O04A 144.05(7) 3_454 1_546 ?
O04B Na02 O04A 138.64(5) 3_664 1_546 ?
O06B Na02 S004 97.75(5) 1_455 3_554 ?
O05B Na02 S004 90.43(5) 1_465 3_554 ?
O07A Na02 S004 157.98(6) 1_556 3_554 ?
O05A Na02 S004 88.80(4) 3_345 3_554 ?
O06A Na02 S004 86.57(4) 3_455 3_554 ?
O07B Na02 S004 25.74(3) 3_454 3_554 ?
O04B Na02 S004 26.89(3) 3_664 3_554 ?
O04A Na02 S004 149.96(5) 1_546 3_554 ?
O06B Na02 S003 87.15(4) 1_455 1_556 ?
O05B Na02 S003 86.68(4) 1_465 1_556 ?
O07A Na02 S003 24.62(3) 1_556 1_556 ?
O05A Na02 S003 89.03(5) 3_345 1_556 ?
O06A Na02 S003 97.81(5) 3_455 1_556 ?
O07B Na02 S003 158.97(5) 3_454 1_556 ?
O04B Na02 S003 148.11(5) 3_664 1_556 ?
O04A Na02 S003 26.38(3) 1_546 1_556 ?
S004 Na02 S003 174.02(4) 3_554 1_556 ?
O06B Na02 La01 88.74(5) 1_455 3_455 ?
O05B Na02 La01 65.42(4) 1_465 3_455 ?
O07A Na02 La01 35.92(4) 1_556 3_455 ?
O05A Na02 La01 146.92(5) 3_345 3_455 ?
O06A Na02 La01 39.06(3) 3_455 3_455 ?
O07B Na02 La01 120.18(5) 3_454 3_455 ?
O04B Na02 La01 116.85(5) 3_664 3_455 ?
O04A Na02 La01 86.87(4) 1_546 3_455 ?
S004 Na02 La01 122.78(4) 3_554 3_455 ?
S003 Na02 La01 60.50(2) 1_556 3_455 ?
O06B Na02 La01 37.22(3) 1_455 2_455 ?
O05B Na02 La01 146.44(5) 1_465 2_455 ?
O07A Na02 La01 125.16(5) 1_556 2_455 ?
O05A Na02 La01 71.05(4) 3_345 2_455 ?
O06A Na02 La01 84.12(4) 3_455 2_455 ?
O07B Na02 La01 35.83(3) 3_454 2_455 ?
O04B Na02 La01 87.95(4) 3_664 2_455 ?
O04A Na02 La01 114.47(4) 1_546 2_455 ?
S004 Na02 La01 61.17(2) 3_554 2_455 ?
S003 Na02 La01 123.17(3) 1_556 2_455 ?
La01 Na02 La01 113.38(3) 3_455 2_455 ?
O04A S003 O07A 107.59(8) 1_545 . ?
O04A S003 O05A 111.67(9) 1_545 1_545 ?
O07A S003 O05A 111.50(9) . 1_545 ?
O04A S003 O06A 109.19(8) 1_545 . ?
O07A S003 O06A 111.02(9) . . ?
O05A S003 O06A 105.89(8) 1_545 . ?
O04A S003 La01 122.20(6) 1_545 . ?
O07A S003 La01 130.20(6) . . ?
O05A S003 La01 52.77(6) 1_545 . ?
O06A S003 La01 53.26(5) . . ?
O04A S003 Na02 62.89(6) 1_545 1_554 ?
O07A S003 Na02 44.71(6) . 1_554 ?
O05A S003 Na02 127.13(6) 1_545 1_554 ?
O06A S003 Na02 126.08(6) . 1_554 ?
La01 S003 Na02 174.90(3) . 1_554 ?
O07B S004 O06B 110.93(8) 1_545 . ?
O07B S004 O05B 111.54(10) 1_545 1_455 ?
O06B S004 O05B 105.98(9) . 1_455 ?
O07B S004 O04B 107.62(9) 1_545 1_455 ?
O06B S004 O04B 110.34(9) . 1_455 ?
O05B S004 O04B 110.47(9) 1_455 1_455 ?
O07B S004 La01 130.04(6) 1_545 2 ?
O06B S004 La01 53.76(6) . 2 ?
O05B S004 La01 52.34(6) 1_455 2 ?
O04B S004 La01 122.34(6) 1_455 2 ?
O07B S004 Na02 49.40(6) 1_545 2 ?
O06B S004 Na02 124.94(6) . 2 ?
O05B S004 Na02 128.91(6) 1_455 2 ?
O04B S004 Na02 58.25(6) 1_455 2 ?
La01 S004 Na02 178.60(3) 2 2 ?
S003 O04A La01 144.99(9) 1_565 3_454 ?
S003 O04A Na02 90.73(7) 1_565 1_564 ?
La01 O04A Na02 105.57(5) 3_454 1_564 ?
S004 O04B La01 131.48(8) 1_655 3_545 ?
S004 O04B Na02 94.86(7) 1_655 2_655 ?
La01 O04B Na02 105.10(5) 3_545 2_655 ?
S003 O05A Na02 136.35(9) 1_565 2_464 ?
S003 O05A La01 100.21(7) 1_565 1_565 ?
Na02 O05A La01 116.33(6) 2_464 1_565 ?
S004 O05B Na02 143.40(9) 1_655 1_645 ?
S004 O05B La01 100.56(7) 1_655 2_655 ?
Na02 O05B La01 115.39(6) 1_645 2_655 ?
S003 O06A Na02 131.35(8) . 2_564 ?
S003 O06A La01 99.38(7) . . ?
Na02 O06A La01 102.75(5) 2_564 . ?
S004 O06B Na02 139.69(9) . 1_655 ?
S004 O06B La01 99.06(7) . 2 ?
Na02 O06B La01 108.75(5) 1_655 2 ?
S003 O07A Na02 110.67(8) . 1_554 ?
S003 O07A La01 140.89(8) . 3_454 ?
Na02 O07A La01 108.20(5) 1_554 3_454 ?
S004 O07B La01 145.47(8) 1_565 3 ?
S004 O07B Na02 104.86(8) 1_565 2_565 ?
La01 O07B Na02 107.42(5) 3 2_565 ?

_refine_diff_density_max         1.793
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.202

