# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_mo_36_12S_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2201924'
_audit_update_record             
;
2022-08-17 deposited with the CCDC.	2023-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cl2 Ge3 Li0 S9 Sr4'
_chemical_formula_weight         927.69

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'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'

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

_cell_length_a                   9.5194(3)
_cell_length_b                   9.5194(3)
_cell_length_c                   11.7260(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     920.24(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    1288
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      22.83

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.348
_exptl_crystal_F_000             852
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    17.622
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8506
_diffrn_reflns_av_unetI/netI     0.0895
_diffrn_reflns_av_R_equivalents  0.1114
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.471
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1415
_reflns_number_gt                1001
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.904
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.998

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0337P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 383 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.014(14)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1415
_refine_ls_number_parameters     55
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.0951
_refine_ls_wR_factor_gt          0.0830
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_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
Sr1 Sr 0.666667 0.333333 0.4410(2) 0.0190(6) Uani 1 3 d S T P . .
Ge1 Ge 0.44607(17) 0.33498(18) 0.78445(12) 0.0167(4) Uani 1 1 d . . . . .
Sr2 Sr 0.3319(2) 0.2479(2) 0.12034(18) 0.0364(5) Uani 1 1 d . . . . .
S1 S 0.4426(5) 0.1110(5) 0.8469(4) 0.0244(10) Uani 1 1 d . . . . .
Cl1 Cl 0.666667 0.333333 0.1803(7) 0.0273(18) Uani 1 3 d S T P . .
S2 S 0.2456(5) 0.3215(5) 0.8805(4) 0.0241(10) Uani 1 1 d . . . . .
S3 S 0.4245(5) 0.3477(6) 0.6023(4) 0.0289(11) Uani 1 1 d . . . . .
Cl2 Cl 0.000000 0.000000 0.1398(10) 0.052(3) Uani 1 3 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sr1 S3 3.038(4) 3_665 ?
Sr1 S3 3.038(4) 2_655 ?
Sr1 S3 3.038(4) . ?
Sr1 S2 3.042(4) 6_654 ?
Sr1 S2 3.042(4) 5_554 ?
Sr1 S2 3.042(4) 4_664 ?
Sr1 Cl1 3.057(8) . ?
Sr1 Sr2 4.501(2) 6_655 ?
Sr1 Sr2 4.501(2) 5 ?
Sr1 Sr2 4.501(2) 4_665 ?
Sr1 Sr2 4.729(3) . ?
Sr1 Sr2 4.729(3) 2_655 ?
Ge1 S3 2.155(4) . ?
Ge1 S2 2.164(4) . ?
Ge1 S1 2.239(4) . ?
Ge1 S1 2.240(5) 3_665 ?
Sr2 Cl2 2.8541(19) . ?
Sr2 Cl1 2.953(3) . ?
Sr2 S2 3.106(5) 1_554 ?
Sr2 S3 3.176(4) 5_554 ?
Sr2 S1 3.240(5) 6_554 ?
Sr2 S3 3.364(5) 4_664 ?
Sr2 S2 3.440(5) 5_554 ?
Sr2 S3 3.584(5) 6_554 ?

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 Sr1 S3 85.31(13) 3_665 2_655 ?
S3 Sr1 S3 85.31(13) 3_665 . ?
S3 Sr1 S3 85.31(13) 2_655 . ?
S3 Sr1 S2 84.34(12) 3_665 6_654 ?
S3 Sr1 S2 69.08(11) 2_655 6_654 ?
S3 Sr1 S2 153.03(14) . 6_654 ?
S3 Sr1 S2 153.03(14) 3_665 5_554 ?
S3 Sr1 S2 84.34(12) 2_655 5_554 ?
S3 Sr1 S2 69.08(11) . 5_554 ?
S2 Sr1 S2 114.74(8) 6_654 5_554 ?
S3 Sr1 S2 69.08(11) 3_665 4_664 ?
S3 Sr1 S2 153.03(14) 2_655 4_664 ?
S3 Sr1 S2 84.34(12) . 4_664 ?
S2 Sr1 S2 114.74(8) 6_654 4_664 ?
S2 Sr1 S2 114.74(7) 5_554 4_664 ?
S3 Sr1 Cl1 128.52(9) 3_665 . ?
S3 Sr1 Cl1 128.52(9) 2_655 . ?
S3 Sr1 Cl1 128.52(9) . . ?
S2 Sr1 Cl1 76.52(10) 6_654 . ?
S2 Sr1 Cl1 76.52(10) 5_554 . ?
S2 Sr1 Cl1 76.52(10) 4_664 . ?
S3 Sr1 Sr2 48.36(9) 3_665 6_655 ?
S3 Sr1 Sr2 52.52(9) 2_655 6_655 ?
S3 Sr1 Sr2 113.58(11) . 6_655 ?
S2 Sr1 Sr2 43.50(9) 6_654 6_655 ?
S2 Sr1 Sr2 134.91(9) 5_554 6_655 ?
S2 Sr1 Sr2 110.25(8) 4_664 6_655 ?
Cl1 Sr1 Sr2 117.86(4) . 6_655 ?
S3 Sr1 Sr2 113.58(11) 3_665 5 ?
S3 Sr1 Sr2 48.36(9) 2_655 5 ?
S3 Sr1 Sr2 52.52(9) . 5 ?
S2 Sr1 Sr2 110.25(8) 6_654 5 ?
S2 Sr1 Sr2 43.50(9) 5_554 5 ?
S2 Sr1 Sr2 134.91(9) 4_664 5 ?
Cl1 Sr1 Sr2 117.86(4) . 5 ?
Sr2 Sr1 Sr2 99.93(5) 6_655 5 ?
S3 Sr1 Sr2 52.52(9) 3_665 4_665 ?
S3 Sr1 Sr2 113.58(11) 2_655 4_665 ?
S3 Sr1 Sr2 48.36(9) . 4_665 ?
S2 Sr1 Sr2 134.91(9) 6_654 4_665 ?
S2 Sr1 Sr2 110.25(8) 5_554 4_665 ?
S2 Sr1 Sr2 43.50(9) 4_664 4_665 ?
Cl1 Sr1 Sr2 117.86(4) . 4_665 ?
Sr2 Sr1 Sr2 99.93(5) 6_655 4_665 ?
Sr2 Sr1 Sr2 99.93(5) 5 4_665 ?
S3 Sr1 Sr2 147.41(9) 3_665 . ?
S3 Sr1 Sr2 126.97(9) 2_655 . ?
S3 Sr1 Sr2 92.38(9) . . ?
S2 Sr1 Sr2 109.49(11) 6_654 . ?
S2 Sr1 Sr2 46.56(9) 5_554 . ?
S2 Sr1 Sr2 78.34(9) 4_664 . ?
Cl1 Sr1 Sr2 37.34(3) . . ?
Sr2 Sr1 Sr2 152.99(6) 6_655 . ?
Sr2 Sr1 Sr2 89.79(3) 5 . ?
Sr2 Sr1 Sr2 103.13(2) 4_665 . ?
S3 Sr1 Sr2 126.97(9) 3_665 2_655 ?
S3 Sr1 Sr2 92.38(8) 2_655 2_655 ?
S3 Sr1 Sr2 147.41(9) . 2_655 ?
S2 Sr1 Sr2 46.56(9) 6_654 2_655 ?
S2 Sr1 Sr2 78.34(9) 5_554 2_655 ?
S2 Sr1 Sr2 109.49(11) 4_664 2_655 ?
Cl1 Sr1 Sr2 37.34(3) . 2_655 ?
Sr2 Sr1 Sr2 89.79(3) 6_655 2_655 ?
Sr2 Sr1 Sr2 103.13(2) 5 2_655 ?
Sr2 Sr1 Sr2 152.99(6) 4_665 2_655 ?
Sr2 Sr1 Sr2 63.37(5) . 2_655 ?
S3 Ge1 S2 114.40(18) . . ?
S3 Ge1 S1 114.91(17) . . ?
S2 Ge1 S1 100.40(17) . . ?
S3 Ge1 S1 110.03(17) . 3_665 ?
S2 Ge1 S1 105.93(16) . 3_665 ?
S1 Ge1 S1 110.5(2) . 3_665 ?
Cl2 Sr2 Cl1 143.57(15) . . ?
Cl2 Sr2 S2 87.2(2) . 1_554 ?
Cl1 Sr2 S2 121.61(17) . 1_554 ?
Cl2 Sr2 S3 76.83(10) . 5_554 ?
Cl1 Sr2 S3 73.39(9) . 5_554 ?
S2 Sr2 S3 107.81(12) 1_554 5_554 ?
Cl2 Sr2 S1 95.2(2) . 6_554 ?
Cl1 Sr2 S1 87.52(15) . 6_554 ?
S2 Sr2 S1 122.50(11) 1_554 6_554 ?
S3 Sr2 S1 128.70(13) 5_554 6_554 ?
Cl2 Sr2 S3 142.76(9) . 4_664 ?
Cl1 Sr2 S3 70.62(8) . 4_664 ?
S2 Sr2 S3 78.10(12) 1_554 4_664 ?
S3 Sr2 S3 140.22(14) 5_554 4_664 ?
S1 Sr2 S3 66.06(11) 6_554 4_664 ?
Cl2 Sr2 S2 77.2(2) . 5_554 ?
Cl1 Sr2 S2 71.95(15) . 5_554 ?
S2 Sr2 S2 164.20(14) 1_554 5_554 ?
S3 Sr2 S2 66.42(11) 5_554 5_554 ?
S1 Sr2 S2 62.42(11) 6_554 5_554 ?
S3 Sr2 S2 116.08(11) 4_664 5_554 ?
Cl2 Sr2 S3 70.32(7) . 6_554 ?
Cl1 Sr2 S3 140.87(9) . 6_554 ?
S2 Sr2 S3 61.53(11) 1_554 6_554 ?
S3 Sr2 S3 145.63(12) 5_554 6_554 ?
S1 Sr2 S3 65.51(10) 6_554 6_554 ?
S3 Sr2 S3 72.59(13) 4_664 6_554 ?
S2 Sr2 S3 114.23(11) 5_554 6_554 ?
Cl2 Sr2 Sr1 106.36(12) . 4_664 ?
Cl1 Sr2 Sr1 110.02(8) . 4_664 ?
S2 Sr2 Sr1 42.38(8) 1_554 4_664 ?
S3 Sr2 Sr1 148.23(11) 5_554 4_664 ?
S1 Sr2 Sr1 82.93(8) 6_554 4_664 ?
S3 Sr2 Sr1 42.44(7) 4_664 4_664 ?
S2 Sr2 Sr1 145.33(9) 5_554 4_664 ?
S3 Sr2 Sr1 42.26(7) 6_554 4_664 ?
Cl2 Sr2 Sr1 116.8(2) . . ?
Cl1 Sr2 Sr1 38.88(15) . . ?
S2 Sr2 Sr1 155.85(9) 1_554 . ?
S3 Sr2 Sr1 82.21(9) 5_554 . ?
S1 Sr2 Sr1 56.15(8) 6_554 . ?
S3 Sr2 Sr1 80.41(8) 4_664 . ?
S2 Sr2 Sr1 39.94(7) 5_554 . ?
S3 Sr2 Sr1 121.50(8) 6_554 . ?
Sr1 Sr2 Sr1 121.05(4) 4_664 . ?
Ge1 S1 Ge1 109.20(19) . 2_655 ?
Ge1 S1 Sr2 90.53(14) . 5 ?
Ge1 S1 Sr2 90.11(14) 2_655 5 ?
Sr2 Cl1 Sr2 114.51(12) 2_655 3_665 ?
Sr2 Cl1 Sr2 114.51(12) 2_655 . ?
Sr2 Cl1 Sr2 114.51(12) 3_665 . ?
Sr2 Cl1 Sr1 103.78(15) 2_655 . ?
Sr2 Cl1 Sr1 103.78(15) 3_665 . ?
Sr2 Cl1 Sr1 103.78(15) . . ?
Ge1 S2 Sr1 107.43(15) . 4_665 ?
Ge1 S2 Sr2 99.19(17) . 1_556 ?
Sr1 S2 Sr2 94.12(13) 4_665 1_556 ?
Ge1 S2 Sr2 86.01(14) . 6 ?
Sr1 S2 Sr2 93.49(13) 4_665 6 ?
Sr2 S2 Sr2 169.04(15) 1_556 6 ?
Ge1 S3 Sr1 121.25(17) . . ?
Ge1 S3 Sr2 93.16(15) . 6 ?
Sr1 S3 Sr2 144.98(16) . 6 ?
Ge1 S3 Sr2 88.36(14) . 4_665 ?
Sr1 S3 Sr2 89.20(12) . 4_665 ?
Sr2 S3 Sr2 98.83(13) 6 4_665 ?
Ge1 S3 Sr2 83.13(15) . 5 ?
Sr1 S3 Sr2 85.22(11) . 5 ?
Sr2 S3 Sr2 93.40(12) 6 5 ?
Sr2 S3 Sr2 165.47(14) 4_665 5 ?
Sr2 Cl2 Sr2 119.37(7) . 3 ?
Sr2 Cl2 Sr2 119.37(7) . 2 ?
Sr2 Cl2 Sr2 119.37(7) 3 2 ?

_refine_diff_density_max         0.825
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.220



