# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_Na6Mg3P4S16
_database_code_depnum_ccdc_archive 'CCDC 2278546'
loop_
_audit_author_name
_audit_author_address
'Yi Huang' 'Harbin Institute of Technology'
_audit_update_record             
;
2023-07-02 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;
_audit_creation_date             2023-07-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Mg3 Na6 P4 S16'
_chemical_formula_sum            'Mg3 Na6 P4 S16'
_chemical_formula_weight         847.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mg Mg 0.0486 0.0363 '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'
P P 0.1023 0.0942 '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           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   8.6754(3)
_cell_length_b                   8.3180(2)
_cell_length_c                   18.2658(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.7220(10)
_cell_angle_gamma                90
_cell_volume                     1311.53(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9806
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.398
_cell_measurement_theta_min      2.449
_shelx_estimated_absorpt_T_max   0.833
_shelx_estimated_absorpt_T_min   0.794
_exptl_absorpt_coefficient_mu    1.730
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.147
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36934
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.522
_diffrn_reflns_theta_min         2.241
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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                2633
_reflns_number_total             3012
_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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.290
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         3012
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0307
_refine_ls_restrained_S_all      1.082
_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)+(0.0282P)²+2.6858P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0775
_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
P1 P 1.00020(8) 0.82970(8) 0.62266(4) 0.01788(14) Uani 1 1 d . . . . .
S1 S 1.22756(8) 0.90384(9) 0.64107(4) 0.02455(16) Uani 1 1 d . . . . .
S3 S 0.97798(9) 0.66371(8) 0.54121(4) 0.02423(15) Uani 1 1 d . . . . .
S6 S 0.54665(8) 0.83561(8) 0.45979(4) 0.02308(15) Uani 1 1 d . . . . .
S4 S 0.88190(8) 1.03082(8) 0.58103(4) 0.02342(15) Uani 1 1 d . . . . .
P2 P 0.55089(8) 0.69132(8) 0.36968(4) 0.01855(14) Uani 1 1 d . . . . .
S5 S 0.78067(8) 0.64524(9) 0.35763(4) 0.02340(15) Uani 1 1 d . . . . .
S8 S 0.46728(8) 0.81241(10) 0.27656(4) 0.02792(17) Uani 1 1 d . . . . .
S2 S 0.92743(10) 0.74321(10) 0.71489(4) 0.03278(19) Uani 1 1 d . . . . .
S7 S 0.43294(10) 0.48779(9) 0.38492(4) 0.03303(18) Uani 1 1 d . . . . .
Mg1 Mg 0.84109(11) 0.86895(11) 0.45685(5) 0.0219(2) Uani 1 1 d . . . . .
Mg2 Mg 0.750000 0.86783(17) 0.250000 0.0243(3) Uani 1 2 d S T P . .
Na2 Na 0.750000 0.3764(2) 0.250000 0.0472(5) Uani 1 2 d S T P . .
Na4 Na 0.39274(19) 1.0955(2) 0.35367(9) 0.0536(4) Uani 1 1 d . . . . .
Na1 Na 0.29521(19) 0.6078(2) 0.51159(10) 0.0598(5) Uani 1 1 d . . . . .
Na3 Na 0.250000 0.5482(3) 0.250000 0.0598(7) Uani 1 2 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
P1 S1 2.0620(9) . ?
P1 S3 2.0248(9) . ?
P1 S4 2.0675(10) . ?
P1 S2 1.9916(10) . ?
S1 Mg1 2.6292(12) 3_776 ?
S1 Mg2 2.7434(13) 3_776 ?
S1 Na2 3.0584(17) 3_766 ?
S1 Na4 3.2859(18) 3_776 ?
S3 Mg1 2.5168(12) . ?
S3 Na1 2.8948(17) 1_655 ?
S3 Na1 3.345(2) 3_666 ?
S6 P2 2.0402(9) . ?
S6 Mg1 2.5753(12) . ?
S6 Na4 3.1139(17) . ?
S6 Na1 3.1074(19) . ?
S4 Mg1 2.6312(11) . ?
S4 Mg1 2.6982(12) 3_776 ?
S4 Na4 2.9614(18) 3_676 ?
P2 S5 2.0632(10) . ?
P2 S8 2.0465(10) . ?
P2 S7 2.0119(10) . ?
S5 Mg1 2.6139(11) . ?
S5 Mg2 2.6943(12) . ?
S5 Na2 2.9718(16) . ?
S5 Na1 3.2991(18) 3_666 ?
S8 Mg2 2.5886(8) . ?
S8 Na4 2.8511(19) . ?
S8 Na3 2.9046(19) 2 ?
S8 Na3 2.9046(19) . ?
S2 Na2 2.9791(11) 3_766 ?
S2 Na4 3.2233(19) 3_676 ?
S2 Na4 2.9101(17) 4_676 ?
S2 Na3 2.975(2) 3_666 ?
S7 Na4 3.3250(19) 1_545 ?
S7 Na1 2.8860(19) . ?
S7 Na1 2.9797(19) 3_666 ?
S7 Na3 2.8398(9) 2 ?
S7 Na3 2.8398(9) . ?
Na1 Na1 4.040(3) 3_666 ?
Na3 Na3 0.000(5) 2 ?

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 P1 S4 104.46(4) . . ?
S3 P1 S1 110.07(4) . . ?
S3 P1 S4 105.91(4) . . ?
S2 P1 S1 110.41(4) . . ?
S2 P1 S3 111.12(4) . . ?
S2 P1 S4 114.57(5) . . ?
P1 S1 Mg1 87.47(4) . 3_776 ?
P1 S1 Mg2 108.84(3) . 3_776 ?
P1 S1 Na2 82.87(3) . 3_766 ?
P1 S1 Na4 160.93(5) . 3_776 ?
Mg1 S1 Mg2 89.46(4) 3_776 3_776 ?
Mg1 S1 Na2 170.35(3) 3_776 3_766 ?
Mg1 S1 Na4 100.20(4) 3_776 3_776 ?
Mg2 S1 Na2 93.47(4) 3_776 3_766 ?
Mg2 S1 Na4 88.81(4) 3_776 3_776 ?
Na2 S1 Na4 89.06(3) 3_766 3_776 ?
P1 S3 Mg1 89.53(4) . . ?
P1 S3 Na1 133.23(5) . 3_666 ?
P1 S3 Na1 102.96(5) . 1_655 ?
Mg1 S3 Na1 113.20(5) . 1_655 ?
Mg1 S3 Na1 90.23(4) . 3_666 ?
Na1 S3 Na1 119.81(4) 1_655 3_666 ?
P2 S6 Mg1 87.07(4) . . ?
P2 S6 Na4 86.98(4) . . ?
P2 S6 Na1 87.51(5) . . ?
Mg1 S6 Na4 106.08(4) . . ?
Mg1 S6 Na1 143.12(5) . . ?
Na1 S6 Na4 110.02(5) . . ?
P1 S4 Mg1 85.54(4) . . ?
P1 S4 Mg1 85.54(4) . 3_776 ?
P1 S4 Na4 87.40(4) . 3_676 ?
Mg1 S4 Mg1 89.07(4) . 3_776 ?
Mg1 S4 Na4 96.96(5) . 3_676 ?
Mg1 S4 Na4 170.33(5) 3_776 3_676 ?
S6 P2 S5 106.90(4) . . ?
S6 P2 S8 110.34(4) . . ?
S8 P2 S5 105.60(4) . . ?
S7 P2 S6 109.46(4) . . ?
S7 P2 S5 111.63(5) . . ?
S7 P2 S8 112.71(5) . . ?
P2 S5 Mg1 85.57(4) . . ?
P2 S5 Mg2 85.64(3) . . ?
P2 S5 Na2 100.76(3) . . ?
P2 S5 Na1 77.09(4) . 3_666 ?
Mg1 S5 Mg2 90.86(4) . . ?
Mg1 S5 Na2 173.15(4) . . ?
Mg1 S5 Na1 89.59(5) . 3_666 ?
Mg2 S5 Na2 92.21(4) . . ?
Mg2 S5 Na1 162.64(4) . 3_666 ?
Na2 S5 Na1 89.30(5) . 3_666 ?
P2 S8 Mg2 88.82(3) . . ?
P2 S8 Na4 94.29(5) . . ?
P2 S8 Na3 86.37(4) . 2 ?
P2 S8 Na3 86.37(4) . . ?
Mg2 S8 Na4 102.20(5) . . ?
Mg2 S8 Na3 135.62(5) . 2 ?
Mg2 S8 Na3 135.62(5) . . ?
Na4 S8 Na3 122.15(5) . . ?
Na4 S8 Na3 122.15(5) . 2 ?
Na3 S8 Na3 0.0 2 . ?
P1 S2 Na2 86.13(4) . 3_766 ?
P1 S2 Na4 129.74(5) . 4_676 ?
P1 S2 Na4 81.64(4) . 3_676 ?
P1 S2 Na3 133.71(4) . 3_666 ?
Na2 S2 Na4 167.76(4) 3_766 3_676 ?
Na4 S2 Na2 98.22(5) 4_676 3_766 ?
Na4 S2 Na4 89.23(6) 4_676 3_676 ?
Na4 S2 Na3 95.00(4) 4_676 3_666 ?
Na3 S2 Na2 100.17(5) 3_666 3_766 ?
Na3 S2 Na4 88.77(4) 3_666 3_676 ?
P2 S7 Na4 148.02(5) . 1_545 ?
P2 S7 Na1 94.40(5) . . ?
P2 S7 Na1 86.04(5) . 3_666 ?
P2 S7 Na3 88.80(5) . 2 ?
P2 S7 Na3 88.80(5) . . ?
Na1 S7 Na4 115.62(5) . 1_545 ?
Na1 S7 Na4 84.83(5) 3_666 1_545 ?
Na1 S7 Na1 87.04(5) . 3_666 ?
Na3 S7 Na4 89.12(6) 2 1_545 ?
Na3 S7 Na4 89.12(6) . 1_545 ?
Na3 S7 Na1 113.22(5) 2 . ?
Na3 S7 Na1 159.43(5) 2 3_666 ?
Na3 S7 Na1 159.43(5) . 3_666 ?
Na3 S7 Na1 113.22(5) . . ?
Na3 S7 Na3 0.00(9) 2 . ?
S1 Mg1 S4 75.56(3) 3_776 3_776 ?
S1 Mg1 S4 102.74(4) 3_776 . ?
S3 Mg1 S1 164.82(5) . 3_776 ?
S3 Mg1 S6 108.82(4) . . ?
S3 Mg1 S4 78.73(3) . . ?
S3 Mg1 S4 89.35(4) . 3_776 ?
S3 Mg1 S5 89.51(4) . . ?
S6 Mg1 S1 86.20(4) . 3_776 ?
S6 Mg1 S4 94.91(4) . . ?
S6 Mg1 S4 161.67(5) . 3_776 ?
S6 Mg1 S5 78.87(3) . . ?
S4 Mg1 S4 90.93(3) . 3_776 ?
S5 Mg1 S1 91.37(4) . 3_776 ?
S5 Mg1 S4 164.25(5) . . ?
S5 Mg1 S4 99.46(4) . 3_776 ?
S1 Mg2 S1 92.38(5) 3_776 4_575 ?
S5 Mg2 S1 178.39(2) . 4_575 ?
S5 Mg2 S1 178.39(2) 2_655 3_776 ?
S5 Mg2 S1 87.24(2) 2_655 4_575 ?
S5 Mg2 S1 87.24(2) . 3_776 ?
S5 Mg2 S5 93.18(5) 2_655 . ?
S8 Mg2 S1 105.02(3) 2_655 3_776 ?
S8 Mg2 S1 105.02(3) . 4_575 ?
S8 Mg2 S1 89.28(3) . 3_776 ?
S8 Mg2 S1 89.28(3) 2_655 4_575 ?
S8 Mg2 S5 76.55(3) 2_655 2_655 ?
S8 Mg2 S5 76.55(3) . . ?
S8 Mg2 S5 89.30(4) 2_655 . ?
S8 Mg2 S5 89.30(4) . 2_655 ?
S8 Mg2 S8 159.48(7) . 2_655 ?
S1 Na2 S1 80.68(6) 4_565 3_766 ?
S5 Na2 S1 178.35(3) 2_655 3_766 ?
S5 Na2 S1 98.48(2) . 3_766 ?
S5 Na2 S1 98.48(2) 2_655 4_565 ?
S5 Na2 S1 178.35(3) . 4_565 ?
S5 Na2 S5 82.39(6) 2_655 . ?
S5 Na2 S2 114.45(3) 2_655 3_766 ?
S5 Na2 S2 95.09(3) . 3_766 ?
S5 Na2 S2 95.09(3) 2_655 4_565 ?
S5 Na2 S2 114.45(3) . 4_565 ?
S2 Na2 S1 83.28(4) 3_766 4_565 ?
S2 Na2 S1 83.28(4) 4_565 3_766 ?
S2 Na2 S1 66.91(3) 4_565 4_565 ?
S2 Na2 S1 66.91(3) 3_766 3_766 ?
S2 Na2 S2 140.98(8) 4_565 3_766 ?
S1 Na4 S7 84.59(5) 3_776 1_565 ?
S6 Na4 S1 67.45(4) . 3_776 ?
S6 Na4 S2 146.12(6) . 3_676 ?
S6 Na4 S7 122.91(6) . 1_565 ?
S4 Na4 S1 146.44(6) 3_676 3_776 ?
S4 Na4 S6 79.36(4) 3_676 . ?
S4 Na4 S2 66.89(4) 3_676 3_676 ?
S4 Na4 S7 110.73(5) 3_676 1_565 ?
S8 Na4 S1 74.91(4) . 3_776 ?
S8 Na4 S6 68.28(4) . . ?
S8 Na4 S4 97.88(6) . 3_676 ?
S8 Na4 S2 112.39(6) . 3_676 ?
S8 Na4 S2 84.38(5) . 4_575 ?
S8 Na4 S7 150.49(6) . 1_565 ?
S2 Na4 S1 80.46(4) 4_575 3_776 ?
S2 Na4 S1 146.43(6) 3_676 3_776 ?
S2 Na4 S6 141.91(6) 4_575 . ?
S2 Na4 S4 132.19(7) 4_575 3_676 ?
S2 Na4 S2 68.26(4) 4_575 3_676 ?
S2 Na4 S7 71.27(4) 4_575 1_565 ?
S2 Na4 S7 74.32(4) 3_676 1_565 ?
S3 Na1 S3 60.20(4) 1_455 3_666 ?
S3 Na1 S6 131.93(7) 1_455 . ?
S3 Na1 S5 72.85(4) 1_455 3_666 ?
S3 Na1 S7 129.15(6) 1_455 3_666 ?
S3 Na1 Na1 162.44(9) 1_455 3_666 ?
S3 Na1 Na1 105.98(8) 3_666 3_666 ?
S6 Na1 S3 145.34(6) . 3_666 ?
S6 Na1 S5 143.74(6) . 3_666 ?
S6 Na1 Na1 65.63(5) . 3_666 ?
S5 Na1 S3 65.88(4) 3_666 3_666 ?
S5 Na1 Na1 91.93(6) 3_666 3_666 ?
S7 Na1 S3 82.73(5) . 3_666 ?
S7 Na1 S3 133.06(7) . 1_455 ?
S7 Na1 S3 119.73(6) 3_666 3_666 ?
S7 Na1 S6 66.89(4) . . ?
S7 Na1 S6 79.67(5) 3_666 . ?
S7 Na1 S5 119.23(7) . 3_666 ?
S7 Na1 S5 64.71(4) 3_666 3_666 ?
S7 Na1 S7 92.96(5) . 3_666 ?
S7 Na1 Na1 45.51(4) 3_666 3_666 ?
S7 Na1 Na1 47.44(4) . 3_666 ?
S8 Na3 P2 106.41(6) . 2 ?
S8 Na3 P2 36.35(2) 2 2 ?
S8 Na3 S8 81.65(7) 2 . ?
S8 Na3 S2 157.15(2) . 3_666 ?
S8 Na3 S2 108.14(2) 2 3_666 ?
S8 Na3 S2 157.15(2) 2 4_565 ?
S8 Na3 S2 108.14(2) . 4_565 ?
S2 Na3 P2 92.45(3) 3_666 2 ?
S2 Na3 P2 121.35(4) 4_565 2 ?
S2 Na3 S2 70.89(6) 3_666 4_565 ?
S7 Na3 P2 35.71(2) 2 2 ?
S7 Na3 P2 159.10(4) . 2 ?
S7 Na3 S8 72.04(3) . . ?
S7 Na3 S8 72.04(3) 2 2 ?
S7 Na3 S8 125.17(6) . 2 ?
S7 Na3 S8 125.17(6) 2 . ?
S7 Na3 S2 77.68(4) 2 3_666 ?
S7 Na3 S2 77.68(4) . 4_565 ?
S7 Na3 S2 85.71(5) 2 4_565 ?
S7 Na3 S2 85.71(5) . 3_666 ?
S7 Na3 S7 159.62(10) 2 . ?
Na3 Na3 P2 0(10) 2 2 ?
Na3 Na3 S8 0(10) 2 . ?
Na3 Na3 S8 0(10) 2 2 ?
Na3 Na3 S2 0(10) 2 3_666 ?
Na3 Na3 S2 0(10) 2 4_565 ?
Na3 Na3 S7 0(10) 2 . ?
Na3 Na3 S7 0(10) 2 2 ?

_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_RbMg2PS4Cl2
_database_code_depnum_ccdc_archive 'CCDC 2278547'
loop_
_audit_author_name
_audit_author_address
'Yi Huang' 'Harbin Institute of Technology'
_audit_update_record             
;
2023-07-02 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;
_audit_creation_date             2023-07-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl2 Mg2 P Rb S4'
_chemical_formula_sum            'Cl2 Mg2 P Rb S4'
_chemical_formula_weight         364.20
_chemical_melting_point          ?
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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 '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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   17.2779(7)
_cell_length_b                   7.2426(4)
_cell_length_c                   8.8927(4)
_cell_angle_alpha                90
_cell_angle_beta                 118.839(2)
_cell_angle_gamma                90
_cell_volume                     974.79(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3037
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.490
_cell_measurement_theta_min      2.615
_shelx_estimated_absorpt_T_max   0.526
_shelx_estimated_absorpt_T_min   0.476
_exptl_absorpt_coefficient_mu    6.698
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6009
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.482
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11647
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.503
_diffrn_reflns_theta_min         2.615
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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           1.39
_diffrn_source_power             0.0695
_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                1097
_reflns_number_total             1209
_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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.0008(3)
_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   1.084
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         1209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0260
_refine_ls_restrained_S_all      1.084
_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)+(0.0105P)²+2.6683P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0583
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_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
Rb1 Rb 0.12390(3) 0.500000 -0.15805(6) 0.04336(16) Uani 1 2 d S T P . .
Cl1 Cl 0.20274(5) 1.000000 0.27460(10) 0.01909(18) Uani 1 2 d S T P . .
Cl2 Cl 0.500000 0.74029(11) 1.000000 0.02124(18) Uani 1 2 d S T P . .
S1 S 0.40358(4) 0.72877(8) 0.52386(8) 0.01825(14) Uani 1 1 d . . . . .
S3 S 0.21839(5) 0.500000 0.27723(11) 0.01822(18) Uani 1 2 d S T P . .
S2 S 0.37253(6) 0.500000 0.16168(11) 0.0230(2) Uani 1 2 d S T P . .
P1 P 0.35337(6) 0.500000 0.36642(11) 0.01715(19) Uani 1 2 d S T P . .
Mg2 Mg 0.46168(8) 0.500000 0.78059(15) 0.0209(3) Uani 1 2 d S T P . .
Mg1 Mg 0.250000 0.750000 0.500000 0.0189(2) Uani 1 2 d S . 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
Rb1 Cl1 3.6112(9) 7_565 ?
Rb1 Cl2 3.6053(6) 7_566 ?
Rb1 Cl2 3.6053(6) 3_444 ?
Rb1 S1 3.6300(7) 4_545 ?
Rb1 S1 3.6300(7) 7_565 ?
Rb1 S1 3.9955(7) 3_444 ?
Rb1 S1 3.9955(7) 8_464 ?
Rb1 S3 3.3988(10) . ?
Rb1 S2 3.6222(2) 7 ?
Rb1 S2 3.6222(2) 7_565 ?
Rb1 S2 3.8413(10) . ?
Rb1 Mg2 4.4488(8) 3_444 ?
Cl1 Mg2 2.6393(14) 7_566 ?
Cl1 Mg1 2.5267(6) 7_566 ?
Cl1 Mg1 2.5267(6) 4_556 ?
Cl1 Mg1 2.5267(6) . ?
Cl2 Mg2 2.4552(10) . ?
Cl2 Mg2 2.4551(10) 5_667 ?
S1 P1 2.0703(8) . ?
S1 Mg2 2.5989(11) . ?
S1 Mg1 2.5625(6) . ?
S1 Mg1 2.5625(6) 7_566 ?
S3 P1 2.0696(12) . ?
S3 Mg1 2.5412(6) 7_566 ?
S3 Mg1 2.5412(6) 4_546 ?
S3 Mg1 2.5412(6) . ?
S3 Mg1 2.5412(6) 6_565 ?
S2 P1 2.0016(12) . ?
S2 Mg2 2.6552(14) 5_666 ?
Mg2 Mg2 3.464(2) 5_667 ?
Mg1 Mg1 3.6213(2) 4_546 ?
Mg1 Mg1 3.6213(2) 6_565 ?
Mg1 Mg1 3.62130(19) 4_556 ?
Mg1 Mg1 0.0000 7_566 ?

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
Cl1 Rb1 S1 60.714(15) 7_565 4_545 ?
Cl1 Rb1 S1 115.831(17) 7_565 3_444 ?
Cl1 Rb1 S1 115.831(17) 7_565 8_464 ?
Cl1 Rb1 S1 60.714(15) 7_565 7_565 ?
Cl1 Rb1 S2 54.980(19) 7_565 . ?
Cl1 Rb1 S2 88.704(15) 7_565 7 ?
Cl1 Rb1 S2 88.704(15) 7_565 7_565 ?
Cl1 Rb1 Mg2 121.702(15) 7_565 3_444 ?
Cl2 Rb1 Cl1 147.408(13) 3_444 7_565 ?
Cl2 Rb1 Cl1 147.408(12) 7_566 7_565 ?
Cl2 Rb1 Cl2 62.90(2) 3_444 7_566 ?
Cl2 Rb1 S1 102.793(15) 3_444 4_545 ?
Cl2 Rb1 S1 102.793(14) 7_566 7_565 ?
Cl2 Rb1 S1 89.451(15) 7_566 3_444 ?
Cl2 Rb1 S1 89.451(15) 3_444 8_464 ?
Cl2 Rb1 S1 141.824(18) 7_566 4_545 ?
Cl2 Rb1 S1 58.492(11) 7_566 8_464 ?
Cl2 Rb1 S1 141.824(18) 3_444 7_565 ?
Cl2 Rb1 S1 58.492(11) 3_444 3_444 ?
Cl2 Rb1 S2 122.75(2) 7_566 7 ?
Cl2 Rb1 S2 59.852(17) 3_444 7 ?
Cl2 Rb1 S2 111.949(15) 7_566 . ?
Cl2 Rb1 S2 122.75(2) 3_444 7_565 ?
Cl2 Rb1 S2 59.852(17) 7_566 7_565 ?
Cl2 Rb1 S2 111.949(15) 3_444 . ?
Cl2 Rb1 Mg2 90.865(19) 7_566 3_444 ?
Cl2 Rb1 Mg2 33.460(17) 3_444 3_444 ?
S1 Rb1 S1 55.346(16) 4_545 3_444 ?
S1 Rb1 S1 58.901(18) 3_444 8_464 ?
S1 Rb1 S1 87.910(16) 7_565 3_444 ?
S1 Rb1 S1 87.910(16) 4_545 8_464 ?
S1 Rb1 S1 65.53(2) 4_545 7_565 ?
S1 Rb1 S1 55.346(16) 7_565 8_464 ?
S1 Rb1 S2 106.227(17) 4_545 . ?
S1 Rb1 S2 106.227(17) 7_565 . ?
S1 Rb1 Mg2 69.345(18) 4_545 3_444 ?
S1 Rb1 Mg2 89.120(19) 8_464 3_444 ?
S1 Rb1 Mg2 121.89(2) 7_565 3_444 ?
S1 Rb1 Mg2 35.335(17) 3_444 3_444 ?
S3 Rb1 Cl1 108.51(2) . 7_565 ?
S3 Rb1 Cl2 66.760(14) . 3_444 ?
S3 Rb1 Cl2 66.760(14) . 7_566 ?
S3 Rb1 S1 125.208(17) . 8_464 ?
S3 Rb1 S1 143.507(14) . 7_565 ?
S3 Rb1 S1 125.208(17) . 3_444 ?
S3 Rb1 S1 143.507(14) . 4_545 ?
S3 Rb1 S2 90.531(16) . 7 ?
S3 Rb1 S2 90.531(16) . 7_565 ?
S3 Rb1 S2 53.54(2) . . ?
S3 Rb1 Mg2 93.889(19) . 3_444 ?
S2 Rb1 S1 119.98(2) 7 8_464 ?
S2 Rb1 S1 61.097(17) 7_565 8_464 ?
S2 Rb1 S1 150.166(9) . 3_444 ?
S2 Rb1 S1 119.98(2) 7_565 3_444 ?
S2 Rb1 S1 56.386(17) 7 4_545 ?
S2 Rb1 S1 150.166(10) . 8_464 ?
S2 Rb1 S1 121.90(2) 7 7_565 ?
S2 Rb1 S1 56.386(17) 7_565 7_565 ?
S2 Rb1 S1 61.097(17) 7 3_444 ?
S2 Rb1 S1 121.90(2) 7_565 4_545 ?
S2 Rb1 S2 89.359(17) 7_565 . ?
S2 Rb1 S2 177.40(3) 7_565 7 ?
S2 Rb1 S2 89.359(17) 7 . ?
S2 Rb1 Mg2 36.636(19) 7 3_444 ?
S2 Rb1 Mg2 145.60(2) 7_565 3_444 ?
S2 Rb1 Mg2 120.282(16) . 3_444 ?
Mg2 Cl1 Rb1 156.07(4) 7_566 7_565 ?
Mg1 Cl1 Rb1 103.43(2) . 7_565 ?
Mg1 Cl1 Rb1 103.43(2) 4_556 7_565 ?
Mg1 Cl1 Rb1 103.43(2) 7_566 7_565 ?
Mg1 Cl1 Mg2 93.12(3) 7_566 7_566 ?
Mg1 Cl1 Mg2 93.12(3) . 7_566 ?
Mg1 Cl1 Mg2 93.12(3) 4_556 7_566 ?
Mg1 Cl1 Mg1 91.55(3) 4_556 . ?
Mg1 Cl1 Mg1 91.55(3) 4_556 7_566 ?
Mg1 Cl1 Mg1 0.0 . 7_566 ?
Rb1 Cl2 Rb1 117.10(2) 3_556 7_566 ?
Mg2 Cl2 Rb1 92.48(2) 5_667 7_566 ?
Mg2 Cl2 Rb1 134.14(3) 5_667 3_556 ?
Mg2 Cl2 Rb1 92.48(2) . 3_556 ?
Mg2 Cl2 Rb1 134.14(3) . 7_566 ?
Mg2 Cl2 Mg2 89.72(5) 5_667 . ?
Rb1 S1 Rb1 92.090(16) 7_565 3_556 ?
P1 S1 Rb1 89.77(3) . 7_565 ?
P1 S1 Rb1 144.85(3) . 3_556 ?
P1 S1 Mg2 86.68(3) . . ?
P1 S1 Mg1 84.99(3) . . ?
P1 S1 Mg1 84.99(3) . 7_566 ?
Mg2 S1 Rb1 81.90(3) . 3_556 ?
Mg2 S1 Rb1 163.82(3) . 7_565 ?
Mg1 S1 Rb1 128.61(2) . 3_556 ?
Mg1 S1 Rb1 102.17(2) 7_566 7_565 ?
Mg1 S1 Rb1 128.61(2) 7_566 3_556 ?
Mg1 S1 Rb1 102.17(2) . 7_565 ?
Mg1 S1 Mg2 93.26(3) . . ?
Mg1 S1 Mg2 93.26(3) 7_566 . ?
Mg1 S1 Mg1 0.0 7_566 . ?
P1 S3 Rb1 105.66(4) . . ?
P1 S3 Mg1 85.56(3) . 7_566 ?
P1 S3 Mg1 85.56(3) . 4_546 ?
P1 S3 Mg1 85.56(3) . . ?
P1 S3 Mg1 85.56(3) . 6_565 ?
Mg1 S3 Rb1 133.819(15) 7_566 . ?
Mg1 S3 Rb1 133.819(14) 4_546 . ?
Mg1 S3 Rb1 133.819(14) 6_565 . ?
Mg1 S3 Rb1 133.819(15) . . ?
Mg1 S3 Mg1 0.0 6_565 4_546 ?
Mg1 S3 Mg1 90.88(3) 7_566 4_546 ?
Mg1 S3 Mg1 90.88(3) . 4_546 ?
Mg1 S3 Mg1 90.88(3) 7_566 6_565 ?
Mg1 S3 Mg1 90.88(3) . 6_565 ?
Mg1 S3 Mg1 0.0 7_566 . ?
Rb1 S2 Rb1 90.641(17) 7 . ?
Rb1 S2 Rb1 90.641(17) 7_565 . ?
Rb1 S2 Rb1 177.40(3) 7_565 7 ?
P1 S2 Rb1 93.25(4) . . ?
P1 S2 Rb1 91.095(15) . 7 ?
P1 S2 Rb1 91.095(15) . 7_565 ?
P1 S2 Mg2 117.42(5) . 5_666 ?
Mg2 S2 Rb1 88.871(16) 5_666 7 ?
Mg2 S2 Rb1 149.33(4) 5_666 . ?
Mg2 S2 Rb1 88.871(16) 5_666 7_565 ?
S1 P1 S1 106.32(5) 6_565 . ?
S3 P1 S1 106.64(3) . . ?
S3 P1 S1 106.64(3) . 6_565 ?
S2 P1 S1 114.58(3) . . ?
S2 P1 S1 114.58(3) . 6_565 ?
S2 P1 S3 107.56(5) . . ?
Rb1 Mg2 Rb1 108.98(3) 3_556 3_546 ?
Cl1 Mg2 Rb1 125.501(14) 7_566 3_556 ?
Cl1 Mg2 Rb1 125.501(14) 7_566 3_546 ?
Cl1 Mg2 S2 179.62(6) 7_566 5_666 ?
Cl1 Mg2 Mg2 90.10(5) 7_566 5_667 ?
Cl2 Mg2 Rb1 54.063(17) 5_667 3_546 ?
Cl2 Mg2 Rb1 124.55(4) . 3_546 ?
Cl2 Mg2 Rb1 54.063(17) . 3_556 ?
Cl2 Mg2 Rb1 124.55(4) 5_667 3_556 ?
Cl2 Mg2 Cl1 90.07(3) . 7_566 ?
Cl2 Mg2 Cl1 90.07(4) 5_667 7_566 ?
Cl2 Mg2 Cl2 90.28(5) . 5_667 ?
Cl2 Mg2 S1 95.052(19) . . ?
Cl2 Mg2 S1 172.69(5) 5_667 . ?
Cl2 Mg2 S1 172.68(5) . 6_565 ?
Cl2 Mg2 S1 95.052(19) 5_667 6_565 ?
Cl2 Mg2 S2 89.66(4) . 5_666 ?
Cl2 Mg2 S2 89.66(4) 5_667 5_666 ?
Cl2 Mg2 Mg2 45.14(2) 5_667 5_667 ?
Cl2 Mg2 Mg2 45.14(2) . 5_667 ?
S1 Mg2 Rb1 125.47(4) 6_565 3_556 ?
S1 Mg2 Rb1 62.766(19) 6_565 3_546 ?
S1 Mg2 Rb1 125.47(4) . 3_546 ?
S1 Mg2 Rb1 62.766(19) . 3_556 ?
S1 Mg2 Cl1 84.93(4) 6_565 7_566 ?
S1 Mg2 Cl1 84.93(4) . 7_566 ?
S1 Mg2 S1 79.22(4) . 6_565 ?
S1 Mg2 S2 95.36(4) 6_565 5_666 ?
S1 Mg2 S2 95.36(4) . 5_666 ?
S1 Mg2 Mg2 139.95(2) 6_565 5_667 ?
S1 Mg2 Mg2 139.95(2) . 5_667 ?
S2 Mg2 Rb1 54.494(14) 5_666 3_546 ?
S2 Mg2 Rb1 54.494(14) 5_666 3_556 ?
S2 Mg2 Mg2 89.52(5) 5_666 5_667 ?
Mg2 Mg2 Rb1 89.19(3) 5_667 3_556 ?
Mg2 Mg2 Rb1 89.19(3) 5_667 3_546 ?
Cl1 Mg1 Cl1 180.0 . 7_566 ?
Cl1 Mg1 S1 88.04(2) 7_566 . ?
Cl1 Mg1 S1 88.04(2) . 7_566 ?
Cl1 Mg1 S1 91.96(2) . . ?
Cl1 Mg1 S1 91.96(2) 7_566 7_566 ?
Cl1 Mg1 S3 91.516(19) . . ?
Cl1 Mg1 S3 91.516(19) 7_566 7_566 ?
Cl1 Mg1 S3 88.484(19) 7_566 . ?
Cl1 Mg1 S3 88.484(19) . 7_566 ?
Cl1 Mg1 P1 97.92(2) 7_566 7_566 ?
Cl1 Mg1 P1 82.08(2) . 7_566 ?
Cl1 Mg1 Mg1 44.225(13) 7_566 4_546 ?
Cl1 Mg1 Mg1 44.225(13) 7_566 6_565 ?
Cl1 Mg1 Mg1 135.776(13) . 6_565 ?
Cl1 Mg1 Mg1 44.224(13) . 4_556 ?
Cl1 Mg1 Mg1 135.776(13) . 4_546 ?
Cl1 Mg1 Mg1 135.775(13) 7_566 4_556 ?
S1 Mg1 S1 180.0 . 7_566 ?
S1 Mg1 P1 139.109(18) . 7_566 ?
S1 Mg1 P1 40.891(18) 7_566 7_566 ?
S1 Mg1 Mg1 93.440(13) . 4_556 ?
S1 Mg1 Mg1 86.560(13) . 4_546 ?
S1 Mg1 Mg1 93.441(13) 7_566 6_565 ?
S1 Mg1 Mg1 86.559(13) 7_566 4_556 ?
S1 Mg1 Mg1 93.441(13) 7_566 4_546 ?
S1 Mg1 Mg1 86.560(13) . 6_565 ?
S3 Mg1 S1 98.84(2) . 7_566 ?
S3 Mg1 S1 98.84(2) 7_566 . ?
S3 Mg1 S1 81.16(2) . . ?
S3 Mg1 S1 81.16(2) 7_566 7_566 ?
S3 Mg1 S3 180.0 . 7_566 ?
S3 Mg1 P1 139.09(2) . 7_566 ?
S3 Mg1 P1 40.91(2) 7_566 7_566 ?
S3 Mg1 Mg1 44.559(14) . 6_565 ?
S3 Mg1 Mg1 135.441(14) 7_566 4_546 ?
S3 Mg1 Mg1 135.441(14) . 4_556 ?
S3 Mg1 Mg1 135.441(14) 7_566 6_565 ?
S3 Mg1 Mg1 44.559(14) 7_566 4_556 ?
S3 Mg1 Mg1 44.559(14) . 4_546 ?
P1 Mg1 Mg1 125.079(9) 7_566 4_546 ?
P1 Mg1 Mg1 54.921(9) 7_566 4_556 ?
P1 Mg1 Mg1 125.079(9) 7_566 6_565 ?
Mg1 Mg1 Cl1 0(10) 7_566 7_566 ?
Mg1 Mg1 Cl1 0(10) 7_566 . ?
Mg1 Mg1 S1 0(10) 7_566 . ?
Mg1 Mg1 S1 0(10) 7_566 7_566 ?
Mg1 Mg1 S3 0(10) 7_566 . ?
Mg1 Mg1 S3 0(10) 7_566 7_566 ?
Mg1 Mg1 P1 0(10) 7_566 7_566 ?
Mg1 Mg1 Mg1 0.0 7_566 4_546 ?
Mg1 Mg1 Mg1 0.0 7_566 4_556 ?
Mg1 Mg1 Mg1 180.0 4_556 6_565 ?
Mg1 Mg1 Mg1 180.0 4_556 4_546 ?
Mg1 Mg1 Mg1 0.0 6_565 4_546 ?
Mg1 Mg1 Mg1 0.0 7_566 6_565 ?

_olex2_submission_special_instructions 'No special instructions were received'
