# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_we
_database_code_depnum_ccdc_archive 'CCDC 2343310'
loop_
_audit_author_name
_audit_author_address
'Kui Wu'
;Shandong University
China
;
_audit_update_record             
;
2024-03-26 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cu Na3 P2 S6'
_chemical_formula_weight         386.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 '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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.118(6)
_cell_length_b                   12.187(7)
_cell_length_c                   7.261(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.126(7)
_cell_angle_gamma                90.00
_cell_volume                     1044.3(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    651
_cell_measurement_theta_min      3.33
_cell_measurement_theta_max      23.05

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.117
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             752
_exptl_absorpt_coefficient_mu    3.654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6172
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5124
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_sigmaI/netI    0.0773
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.40
_diffrn_reflns_theta_max         25.00
_reflns_number_total             1840
_reflns_number_gt                1284
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0439P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     SHELXL
_refine_ls_number_reflns         1840
_refine_ls_number_parameters     110
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1034
_refine_ls_wR_factor_gt          0.0918
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_restrained_S_all      0.969
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.76343(7) 0.48951(7) 0.09109(12) 0.0289(3) Uani 1 1 d . . .
Na1 Na 0.9753(3) 0.8472(2) -0.0590(4) 0.0364(7) Uani 1 1 d . . .
Na2 Na 0.6776(2) 0.6438(2) -0.3196(4) 0.0373(8) Uani 1 1 d . . .
Na3 Na 0.6453(3) 0.1815(2) -0.0699(4) 0.0488(9) Uani 1 1 d . . .
P1 P 0.48923(14) 0.42867(14) -0.0969(2) 0.0176(4) Uani 1 1 d . . .
P2 P 0.96545(14) 0.56623(14) -0.1050(2) 0.0178(4) Uani 1 1 d . . .
S1 S 0.86061(14) 0.65255(14) 0.0259(2) 0.0220(4) Uani 1 1 d . . .
S2 S 0.63455(14) 0.42490(14) -0.1911(2) 0.0229(4) Uani 1 1 d . . .
S3 S 0.87671(14) 0.49787(15) -0.3442(2) 0.0247(4) Uani 1 1 d . . .
S4 S 0.47200(15) 0.29649(14) 0.0611(2) 0.0248(4) Uani 1 1 d . . .
S5 S 0.89887(14) 0.34718(14) 0.1457(2) 0.0245(4) Uani 1 1 d . . .
S6 S 0.65356(14) 0.53923(14) 0.3001(2) 0.0217(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
Cu1 S6 2.315(2) . ?
Cu1 S5 2.359(2) . ?
Cu1 S2 2.409(2) . ?
Cu1 S1 2.411(2) . ?
Cu1 Na2 3.478(3) . ?
Na1 S3 2.767(3) 2_754 ?
Na1 S3 2.876(3) 4_576 ?
Na1 S1 2.885(3) . ?
Na1 S5 2.961(4) 3_765 ?
Na1 S1 3.019(3) 4_575 ?
Na1 S5 3.042(3) 2_755 ?
Na1 P2 3.439(4) . ?
Na1 Na1 3.839(6) 3_775 ?
Na2 S4 2.895(3) 2_654 ?
Na2 S2 2.912(4) . ?
Na2 S1 2.949(3) . ?
Na2 S4 2.980(4) 3_665 ?
Na2 S6 2.995(3) 1_554 ?
Na2 S3 3.035(4) . ?
Na2 Na3 3.839(5) 2_654 ?
Na3 S6 2.860(4) 4_565 ?
Na3 S4 2.861(4) . ?
Na3 S4 3.017(4) 4_565 ?
Na3 S2 3.070(4) 4_566 ?
Na3 S2 3.089(4) . ?
Na3 Na2 3.839(5) 2_644 ?
Na3 Na3 3.996(3) 4_566 ?
Na3 Na3 3.996(3) 4_565 ?
P1 S4 2.016(2) . ?
P1 S2 2.029(2) . ?
P1 S6 2.041(2) 3_665 ?
P1 P1 2.214(3) 3_665 ?
P2 S3 2.004(2) . ?
P2 S5 2.031(2) 3_765 ?
P2 S1 2.043(2) . ?
P2 P2 2.248(3) 3_765 ?
S1 Na1 3.019(3) 4_576 ?
S2 Na3 3.070(4) 4_565 ?
S3 Na1 2.767(3) 2_744 ?
S3 Na1 2.876(3) 4_575 ?
S4 Na2 2.895(3) 2_644 ?
S4 Na2 2.980(4) 3_665 ?
S4 Na3 3.017(4) 4_566 ?
S5 P2 2.031(2) 3_765 ?
S5 Na1 2.961(4) 3_765 ?
S5 Na1 3.042(3) 2_745 ?
S6 P1 2.041(2) 3_665 ?
S6 Na3 2.860(4) 4_566 ?
S6 Na2 2.995(3) 1_556 ?

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
S6 Cu1 S5 124.33(7) . . ?
S6 Cu1 S2 106.54(8) . . ?
S5 Cu1 S2 101.22(7) . . ?
S6 Cu1 S1 107.00(7) . . ?
S5 Cu1 S1 106.67(8) . . ?
S2 Cu1 S1 110.71(7) . . ?
S6 Cu1 Na2 108.41(8) . . ?
S5 Cu1 Na2 127.08(7) . . ?
S2 Cu1 Na2 55.79(7) . . ?
S1 Cu1 Na2 56.66(7) . . ?
S3 Na1 S3 94.30(10) 2_754 4_576 ?
S3 Na1 S1 166.22(13) 2_754 . ?
S3 Na1 S1 98.32(11) 4_576 . ?
S3 Na1 S5 94.69(11) 2_754 3_765 ?
S3 Na1 S5 159.71(12) 4_576 3_765 ?
S1 Na1 S5 71.59(9) . 3_765 ?
S3 Na1 S1 85.60(9) 2_754 4_575 ?
S3 Na1 S1 112.77(11) 4_576 4_575 ?
S1 Na1 S1 94.55(9) . 4_575 ?
S5 Na1 S1 86.04(9) 3_765 4_575 ?
S3 Na1 S5 92.40(9) 2_754 2_755 ?
S3 Na1 S5 69.02(8) 4_576 2_755 ?
S1 Na1 S5 86.98(9) . 2_755 ?
S5 Na1 S5 92.45(9) 3_765 2_755 ?
S1 Na1 S5 177.39(12) 4_575 2_755 ?
S3 Na1 P2 130.24(11) 2_754 . ?
S3 Na1 P2 134.18(11) 4_576 . ?
S1 Na1 P2 36.36(6) . . ?
S5 Na1 P2 36.03(6) 3_765 . ?
S1 Na1 P2 84.62(8) 4_575 . ?
S5 Na1 P2 95.42(9) 2_755 . ?
S3 Na1 Na1 48.34(7) 2_754 3_775 ?
S3 Na1 Na1 45.96(7) 4_576 3_775 ?
S1 Na1 Na1 143.95(14) . 3_775 ?
S5 Na1 Na1 139.61(14) 3_765 3_775 ?
S1 Na1 Na1 103.58(11) 4_575 3_775 ?
S5 Na1 Na1 76.23(9) 2_755 3_775 ?
P2 Na1 Na1 171.06(14) . 3_775 ?
S4 Na2 S2 130.53(11) 2_654 . ?
S4 Na2 S1 137.62(12) 2_654 . ?
S2 Na2 S1 85.15(9) . . ?
S4 Na2 S4 80.67(9) 2_654 3_665 ?
S2 Na2 S4 80.98(9) . 3_665 ?
S1 Na2 S4 84.44(9) . 3_665 ?
S4 Na2 S6 78.38(8) 2_654 1_554 ?
S2 Na2 S6 85.33(10) . 1_554 ?
S1 Na2 S6 134.15(11) . 1_554 ?
S4 Na2 S6 137.63(11) 3_665 1_554 ?
S4 Na2 S3 137.54(11) 2_654 . ?
S2 Na2 S3 71.62(9) . . ?
S1 Na2 S3 67.47(8) . . ?
S4 Na2 S3 141.76(11) 3_665 . ?
S6 Na2 S3 66.95(8) 1_554 . ?
S4 Na2 Cu1 153.00(11) 2_654 . ?
S2 Na2 Cu1 43.16(5) . . ?
S1 Na2 Cu1 43.09(5) . . ?
S4 Na2 Cu1 72.45(7) 3_665 . ?
S6 Na2 Cu1 120.52(11) 1_554 . ?
S3 Na2 Cu1 69.31(7) . . ?
S4 Na2 Na3 47.80(7) 2_654 2_654 ?
S2 Na2 Na3 85.88(9) . 2_654 ?
S1 Na2 Na3 135.03(11) . 2_654 ?
S4 Na2 Na3 50.63(8) 3_665 2_654 ?
S6 Na2 Na3 88.69(9) 1_554 2_654 ?
S3 Na2 Na3 147.55(11) . 2_654 ?
Cu1 Na2 Na3 109.63(9) . 2_654 ?
S6 Na3 S4 130.84(14) 4_565 . ?
S6 Na3 S4 81.97(9) 4_565 4_565 ?
S4 Na3 S4 80.57(10) . 4_565 ?
S6 Na3 S2 84.86(10) 4_565 4_566 ?
S4 Na3 S2 74.06(9) . 4_566 ?
S4 Na3 S2 132.11(13) 4_565 4_566 ?
S6 Na3 S2 144.27(13) 4_565 . ?
S4 Na3 S2 68.74(8) . . ?
S4 Na3 S2 71.69(8) 4_565 . ?
S2 Na3 S2 130.76(11) 4_566 . ?
S6 Na3 Na2 85.93(10) 4_565 2_644 ?
S4 Na3 Na2 48.54(8) . 2_644 ?
S4 Na3 Na2 49.78(7) 4_565 2_644 ?
S2 Na3 Na2 83.58(10) 4_566 2_644 ?
S2 Na3 Na2 94.60(9) . 2_644 ?
S6 Na3 Na3 134.45(12) 4_565 4_566 ?
S4 Na3 Na3 48.83(8) . 4_566 ?
S4 Na3 Na3 128.74(9) 4_565 4_566 ?
S2 Na3 Na3 49.75(6) 4_566 4_566 ?
S2 Na3 Na3 81.28(11) . 4_566 ?
Na2 Na3 Na3 91.69(6) 2_644 4_566 ?
S6 Na3 Na3 94.94(9) 4_565 4_565 ?
S4 Na3 Na3 104.39(11) . 4_565 ?
S4 Na3 Na3 45.55(7) 4_565 4_565 ?
S2 Na3 Na3 177.62(7) 4_566 4_565 ?
S2 Na3 Na3 49.34(9) . 4_565 ?
Na2 Na3 Na3 94.03(6) 2_644 4_565 ?
Na3 Na3 Na3 130.57(16) 4_566 4_565 ?
S4 P1 S2 112.56(11) . . ?
S4 P1 S6 112.59(11) . 3_665 ?
S2 P1 S6 114.77(11) . 3_665 ?
S4 P1 P1 106.17(12) . 3_665 ?
S2 P1 P1 104.23(12) . 3_665 ?
S6 P1 P1 105.49(12) 3_665 3_665 ?
S3 P2 S5 112.50(11) . 3_765 ?
S3 P2 S1 110.44(11) . . ?
S5 P2 S1 114.19(11) 3_765 . ?
S3 P2 P2 109.46(13) . 3_765 ?
S5 P2 P2 106.42(12) 3_765 3_765 ?
S1 P2 P2 103.27(12) . 3_765 ?
S3 P2 Na1 119.86(9) . . ?
S5 P2 Na1 59.05(8) 3_765 . ?
S1 P2 Na1 56.87(8) . . ?
P2 P2 Na1 130.51(12) 3_765 . ?
P2 S1 Cu1 92.87(9) . . ?
P2 S1 Na1 86.76(10) . . ?
Cu1 S1 Na1 179.02(9) . . ?
P2 S1 Na2 90.73(10) . . ?
Cu1 S1 Na2 80.25(8) . . ?
Na1 S1 Na2 98.85(10) . . ?
P2 S1 Na1 105.74(10) . 4_576 ?
Cu1 S1 Na1 86.53(8) . 4_576 ?
Na1 S1 Na1 94.44(9) . 4_576 ?
Na2 S1 Na1 159.39(10) . 4_576 ?
P1 S2 Cu1 98.66(9) . . ?
P1 S2 Na2 108.63(10) . . ?
Cu1 S2 Na2 81.04(8) . . ?
P1 S2 Na3 121.88(10) . 4_565 ?
Cu1 S2 Na3 138.48(10) . 4_565 ?
Na2 S2 Na3 93.01(10) . 4_565 ?
P1 S2 Na3 84.81(10) . . ?
Cu1 S2 Na3 95.43(9) . . ?
Na2 S2 Na3 166.44(11) . . ?
Na3 S2 Na3 80.91(7) 4_565 . ?
P2 S3 Na1 104.18(10) . 2_744 ?
P2 S3 Na1 89.41(10) . 4_575 ?
Na1 S3 Na1 85.70(10) 2_744 4_575 ?
P2 S3 Na2 89.01(10) . . ?
Na1 S3 Na2 166.82(10) 2_744 . ?
Na1 S3 Na2 94.63(10) 4_575 . ?
P1 S4 Na3 91.36(11) . . ?
P1 S4 Na2 107.49(10) . 2_644 ?
Na3 S4 Na2 83.66(11) . 2_644 ?
P1 S4 Na2 108.64(11) . 3_665 ?
Na3 S4 Na2 157.85(10) . 3_665 ?
Na2 S4 Na2 98.72(11) 2_644 3_665 ?
P1 S4 Na3 107.03(10) . 4_566 ?
Na3 S4 Na3 85.61(11) . 4_566 ?
Na2 S4 Na3 144.00(10) 2_644 4_566 ?
Na2 S4 Na3 79.59(10) 3_665 4_566 ?
P2 S5 Cu1 98.56(9) 3_765 . ?
P2 S5 Na1 84.92(10) 3_765 3_765 ?
Cu1 S5 Na1 157.62(9) . 3_765 ?
P2 S5 Na1 84.40(9) 3_765 2_745 ?
Cu1 S5 Na1 109.87(9) . 2_745 ?
Na1 S5 Na1 92.44(9) 3_765 2_745 ?
P1 S6 Cu1 95.50(9) 3_665 . ?
P1 S6 Na3 109.35(11) 3_665 4_566 ?
Cu1 S6 Na3 92.22(9) . 4_566 ?
P1 S6 Na2 118.29(10) 3_665 1_556 ?
Cu1 S6 Na2 139.97(9) . 1_556 ?
Na3 S6 Na2 95.70(10) 4_566 1_556 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.162
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2343311'
loop_
_audit_author_name
_audit_author_address
'Kui Wu'
;Shandong University
China
;
_audit_update_record             
;
2024-03-26 deposited with the CCDC.	2024-05-29 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            'Na3 P2 S8 Sb'
_chemical_formula_weight         509.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   10.8843(15)
_cell_length_b                   9.9311(16)
_cell_length_c                   12.631(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.165(7)
_cell_angle_gamma                90
_cell_volume                     1365.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    289(2)
_cell_measurement_reflns_used    4395
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      27.41

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.477
_exptl_crystal_F_000             968
_exptl_transmission_factor_min   0.5137
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.048
_exptl_absorpt_coefficient_mu    3.529
_shelx_estimated_absorpt_T_min   0.5137
_shelx_estimated_absorpt_T_max   0.7456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5137
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      289(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8565
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.609
_diffrn_reflns_theta_max         24.986
_diffrn_reflns_theta_full        24.986
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2334
_reflns_number_gt                1915
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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)+(0.0206P)²+14.3438P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2334
_refine_ls_number_parameters     128
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1058
_refine_ls_wR_factor_gt          0.0967
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_restrained_S_all      1.145
_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
Sb1 Sb 0.62751(5) 0.07989(5) 0.15580(4) 0.0319(2) Uani 1 1 d . . . . .
P1 P 0.86666(18) 0.25375(19) 0.08363(16) 0.0294(4) Uani 1 1 d . . . . .
P2 P 0.37658(18) 0.28288(19) 0.16800(16) 0.0285(4) Uani 1 1 d . . . . .
S1 S 0.7050(2) 0.2114(2) -0.00012(16) 0.0376(5) Uani 1 1 d . . . . .
S2 S 0.54162(19) 0.2726(2) 0.25650(17) 0.0374(5) Uani 1 1 d . . . . .
S3 S 0.86664(19) 0.44887(19) 0.12751(17) 0.0361(5) Uani 1 1 d . . . . .
S4 S 0.8442(2) 0.1351(2) 0.21785(19) 0.0454(6) Uani 1 1 d . . . . .
S5 S 0.2328(2) 0.2546(2) 0.26339(18) 0.0419(5) Uani 1 1 d . . . . .
S6 S 1.0114(2) 0.2038(2) -0.0038(2) 0.0457(6) Uani 1 1 d . . . . .
S7 S 0.3918(2) 0.1408(2) 0.0543(2) 0.0502(6) Uani 1 1 d . . . . .
S8 S 0.37133(18) 0.47303(19) 0.10917(16) 0.0313(4) Uani 1 1 d . . . . .
Na1 Na 0.1175(3) 0.4418(4) 0.0935(3) 0.0534(10) Uani 1 1 d . . . . .
Na2 Na 0.6206(4) 0.5783(5) 0.1083(3) 0.0746(14) Uani 1 1 d . . . . .
Na3 Na 0.8617(4) -0.0030(4) -0.1351(3) 0.0683(12) 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
Sb1 S2 2.482(2) . ?
Sb1 S1 2.511(2) . ?
Sb1 S4 2.543(2) . ?
Sb1 S7 2.928(2) . ?
P1 S6 1.989(3) . ?
P1 S3 2.016(3) . ?
P1 S4 2.080(3) . ?
P1 S1 2.093(3) . ?
P1 Na1 3.310(4) 1_655 ?
P2 S5 1.998(3) . ?
P2 S7 2.020(3) . ?
P2 S8 2.030(3) . ?
P2 S2 2.115(3) . ?
S1 Na3 3.220(5) . ?
S2 Na2 3.127(5) 2_645 ?
S3 Na1 2.766(4) 1_655 ?
S3 Na2 2.980(5) . ?
S3 Na1 3.000(5) 3_665 ?
S3 Na3 3.047(5) 4_566 ?
S4 Na1 3.087(4) 2_645 ?
S5 Na2 2.868(4) 2_645 ?
S5 Na1 3.102(4) . ?
S5 Na3 3.149(5) 3_655 ?
S6 Na1 2.903(4) 1_655 ?
S6 Na3 2.991(5) 3_755 ?
S6 Na3 3.099(5) . ?
S7 Na3 3.247(5) 3_655 ?
S8 Na1 2.786(4) . ?
S8 Na2 2.795(4) 3_665 ?
S8 Na2 2.908(4) . ?
Na1 Na1 3.664(7) 3_565 ?
Na1 Na2 3.834(6) 3_665 ?
Na2 Na2 4.093(7) 3_665 ?

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
S2 Sb1 S1 97.39(8) . . ?
S2 Sb1 S4 91.49(8) . . ?
S1 Sb1 S4 79.41(7) . . ?
S2 Sb1 S7 74.59(6) . . ?
S1 Sb1 S7 81.09(7) . . ?
S4 Sb1 S7 154.30(7) . . ?
S6 P1 S3 113.16(13) . . ?
S6 P1 S4 113.98(13) . . ?
S3 P1 S4 108.69(13) . . ?
S6 P1 S1 109.58(13) . . ?
S3 P1 S1 109.35(12) . . ?
S4 P1 S1 101.39(12) . . ?
S6 P1 Na1 60.48(11) . 1_655 ?
S3 P1 Na1 56.49(10) . 1_655 ?
S4 P1 Na1 112.84(11) . 1_655 ?
S1 P1 Na1 145.53(12) . 1_655 ?
S5 P2 S7 113.36(14) . . ?
S5 P2 S8 109.28(12) . . ?
S7 P2 S8 113.06(14) . . ?
S5 P2 S2 109.89(13) . . ?
S7 P2 S2 105.70(12) . . ?
S8 P2 S2 105.14(11) . . ?
P1 S1 Sb1 89.54(9) . . ?
P1 S1 Na3 87.40(12) . . ?
Sb1 S1 Na3 104.53(10) . . ?
P2 S2 Sb1 94.98(9) . . ?
P2 S2 Na2 80.69(11) . 2_645 ?
Sb1 S2 Na2 91.04(12) . 2_645 ?
P1 S3 Na1 86.11(12) . 1_655 ?
P1 S3 Na2 113.15(13) . . ?
Na1 S3 Na2 152.31(15) 1_655 . ?
P1 S3 Na1 95.27(12) . 3_665 ?
Na1 S3 Na1 78.77(12) 1_655 3_665 ?
Na2 S3 Na1 79.75(12) . 3_665 ?
P1 S3 Na3 116.12(13) . 4_566 ?
Na1 S3 Na3 100.23(13) 1_655 4_566 ?
Na2 S3 Na3 89.19(13) . 4_566 ?
Na1 S3 Na3 148.53(13) 3_665 4_566 ?
P1 S4 Sb1 88.98(9) . . ?
P1 S4 Na1 164.92(14) . 2_645 ?
Sb1 S4 Na1 103.12(10) . 2_645 ?
P2 S5 Na2 89.48(12) . 2_645 ?
P2 S5 Na1 79.31(11) . . ?
Na2 S5 Na1 168.61(14) 2_645 . ?
P2 S5 Na3 93.24(13) . 3_655 ?
Na2 S5 Na3 89.25(15) 2_645 3_655 ?
Na1 S5 Na3 89.36(12) . 3_655 ?
P1 S6 Na1 82.91(12) . 1_655 ?
P1 S6 Na3 101.88(14) . 3_755 ?
Na1 S6 Na3 96.43(13) 1_655 3_755 ?
P1 S6 Na3 92.67(13) . . ?
Na1 S6 Na3 166.94(14) 1_655 . ?
Na3 S6 Na3 96.51(12) 3_755 . ?
P2 S7 Sb1 84.65(9) . . ?
P2 S7 Na3 89.97(13) . 3_655 ?
Sb1 S7 Na3 121.32(12) . 3_655 ?
P2 S8 Na1 87.11(12) . . ?
P2 S8 Na2 100.90(15) . 3_665 ?
Na1 S8 Na2 86.77(13) . 3_665 ?
P2 S8 Na2 108.10(14) . . ?
Na1 S8 Na2 164.72(15) . . ?
Na2 S8 Na2 91.72(12) 3_665 . ?
S3 Na1 S8 164.81(18) 1_455 . ?
S3 Na1 S6 72.21(10) 1_455 1_455 ?
S8 Na1 S6 120.93(15) . 1_455 ?
S3 Na1 S3 101.23(12) 1_455 3_665 ?
S8 Na1 S3 88.07(12) . 3_665 ?
S6 Na1 S3 85.68(12) 1_455 3_665 ?
S3 Na1 S4 89.75(13) 1_455 2_655 ?
S8 Na1 S4 75.18(10) . 2_655 ?
S6 Na1 S4 152.35(16) 1_455 2_655 ?
S3 Na1 S4 119.03(14) 3_665 2_655 ?
S3 Na1 S5 107.76(14) 1_455 . ?
S8 Na1 S5 67.58(9) . . ?
S6 Na1 S5 87.95(12) 1_455 . ?
S3 Na1 S5 146.76(15) 3_665 . ?
S4 Na1 S5 77.59(11) 2_655 . ?
S3 Na1 P1 37.40(7) 1_455 1_455 ?
S8 Na1 P1 152.00(15) . 1_455 ?
S6 Na1 P1 36.61(7) 1_455 1_455 ?
S3 Na1 P1 102.64(11) 3_665 1_455 ?
S4 Na1 P1 119.30(14) 2_655 1_455 ?
S5 Na1 P1 91.12(11) . 1_455 ?
S3 Na1 Na1 53.44(10) 1_455 3_565 ?
S8 Na1 Na1 134.52(19) . 3_565 ?
S6 Na1 Na1 73.00(12) 1_455 3_565 ?
S3 Na1 Na1 47.79(10) 3_665 3_565 ?
S4 Na1 Na1 113.21(18) 2_655 3_565 ?
S5 Na1 Na1 156.24(18) . 3_565 ?
P1 Na1 Na1 65.12(10) 1_455 3_565 ?
S3 Na1 Na2 147.20(15) 1_455 3_665 ?
S8 Na1 Na2 46.71(9) . 3_665 ?
S6 Na1 Na2 88.39(13) 1_455 3_665 ?
S3 Na1 Na2 49.89(10) 3_665 3_665 ?
S4 Na1 Na2 116.52(12) 2_655 3_665 ?
S5 Na1 Na2 97.40(13) . 3_665 ?
P1 Na1 Na2 124.07(14) 1_455 3_665 ?
Na1 Na1 Na2 96.15(16) 3_565 3_665 ?
S8 Na2 S5 130.38(18) 3_665 2_655 ?
S8 Na2 S8 88.28(12) 3_665 . ?
S5 Na2 S8 137.31(16) 2_655 . ?
S8 Na2 S3 88.32(13) 3_665 . ?
S5 Na2 S3 73.67(11) 2_655 . ?
S8 Na2 S3 133.1(2) . . ?
S8 Na2 S2 131.96(19) 3_665 2_655 ?
S5 Na2 S2 68.21(11) 2_655 2_655 ?
S8 Na2 S2 72.02(11) . 2_655 ?
S3 Na2 S2 136.93(14) . 2_655 ?
S8 Na2 Na1 46.52(9) 3_665 3_665 ?
S5 Na2 Na1 89.66(12) 2_655 3_665 ?
S8 Na2 Na1 132.78(14) . 3_665 ?
S3 Na2 Na1 50.36(9) . 3_665 ?
S2 Na2 Na1 144.83(18) 2_655 3_665 ?
S8 Na2 Na2 45.24(9) 3_665 3_665 ?
S5 Na2 Na2 164.7(3) 2_655 3_665 ?
S8 Na2 Na2 43.04(9) . 3_665 ?
S3 Na2 Na2 117.72(19) . 3_665 ?
S2 Na2 Na2 103.73(16) 2_655 3_665 ?
Na1 Na2 Na2 90.73(14) 3_665 3_665 ?
S6 Na3 S3 133.27(17) 3_755 4_565 ?
S6 Na3 S6 83.50(12) 3_755 . ?
S3 Na3 S6 113.51(16) 4_565 . ?
S6 Na3 S5 85.56(13) 3_755 3_655 ?
S3 Na3 S5 68.91(10) 4_565 3_655 ?
S6 Na3 S5 166.27(18) . 3_655 ?
S6 Na3 S1 112.01(14) 3_755 . ?
S3 Na3 S1 114.53(14) 4_565 . ?
S6 Na3 S1 63.69(10) . . ?
S5 Na3 S1 128.65(16) 3_655 . ?
S6 Na3 S7 85.78(13) 3_755 3_655 ?
S3 Na3 S7 113.63(14) 4_565 3_655 ?
S6 Na3 S7 123.85(15) . 3_655 ?
S5 Na3 S7 63.31(10) 3_655 3_655 ?
S1 Na3 S7 70.15(11) . 3_655 ?

_refine_diff_density_max         1.156
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.185



####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2343312'
loop_
_audit_author_name
_audit_author_address
'Kui Wu'
;Shandong University
China
;
_audit_update_record             
;
2024-03-26 deposited with the CCDC.	2024-05-29 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            'Na2 P2 S6 Zn'
_chemical_formula_weight         365.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   7.3569(5)
_cell_length_b                   12.7576(8)
_cell_length_c                   10.8747(9)
_cell_angle_alpha                90
_cell_angle_beta                 101.526(3)
_cell_angle_gamma                90
_cell_volume                     1000.08(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    6373
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      27.49

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.429
_exptl_crystal_F_000             712
_exptl_transmission_factor_min   0.6551
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.049
_exptl_absorpt_coefficient_mu    4.041
_shelx_estimated_absorpt_T_min   0.6551
_shelx_estimated_absorpt_T_max   0.7456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6551
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19262
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.490
_diffrn_reflns_theta_max         27.518
_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 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2305
_reflns_number_gt                2018
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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)+(0.0091P)²+0.7488P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00116(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2305
_refine_ls_number_parameters     101
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0212
_refine_ls_wR_factor_ref         0.0401
_refine_ls_wR_factor_gt          0.0381
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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
Zn1 Zn 0.07266(4) -0.15632(2) 0.55284(2) 0.01900(8) Uani 1 1 d . . . . .
P1 P 0.09386(7) 0.20069(4) 0.74505(5) 0.01472(12) Uani 1 1 d . . . . .
P2 P -0.08726(7) 0.05903(4) 0.73471(5) 0.01381(11) Uani 1 1 d . . . . .
S1 S 0.08801(8) -0.06792(4) 0.74153(5) 0.01813(12) Uani 1 1 d . . . . .
S2 S 0.27105(8) -0.07650(4) 0.43139(5) 0.02006(12) Uani 1 1 d . . . . .
S3 S -0.20521(8) 0.06006(5) 0.88292(5) 0.02259(13) Uani 1 1 d . . . . .
S4 S 0.19445(7) -0.32686(4) 0.60604(5) 0.01859(12) Uani 1 1 d . . . . .
S5 S -0.06929(8) 0.31934(4) 0.76687(7) 0.02916(15) Uani 1 1 d . . . . .
S6 S -0.20310(8) -0.19241(5) 0.41411(5) 0.02128(13) Uani 1 1 d . . . . .
Na1 Na 0.44142(14) 0.02760(8) 0.72512(12) 0.0396(3) Uani 1 1 d . . . . .
Na2 Na 0.06975(16) 0.17668(9) 1.07349(10) 0.0424(3) 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
Zn1 S6 2.3196(6) . ?
Zn1 S1 2.3243(6) . ?
Zn1 S4 2.3799(6) . ?
Zn1 S2 2.3836(6) . ?
P1 S5 1.9754(8) . ?
P1 S4 2.0404(8) 2_556 ?
P1 S6 2.0514(8) 3_556 ?
P1 P2 2.2348(7) . ?
P1 Na1 3.4180(11) . ?
P2 S3 1.9773(8) . ?
P2 S2 2.0408(8) 3_556 ?
P2 S1 2.0623(7) . ?
S1 Na2 2.8726(12) 3_557 ?
S1 Na1 2.9090(12) . ?
S2 Na1 3.0330(13) 3_656 ?
S2 Na2 3.3637(13) 2_546 ?
S3 Na1 2.8447(12) 1_455 ?
S3 Na2 2.9875(13) . ?
S3 Na2 3.1861(14) 3_557 ?
S4 Na2 2.8595(13) 2_546 ?
S4 Na1 2.9243(12) 2_546 ?
S5 Na1 2.8141(12) 2_556 ?
S5 Na2 3.0405(13) 4_565 ?
S6 Na1 2.9541(12) 3_556 ?
S6 Na2 3.1983(13) 2_446 ?

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
S6 Zn1 S1 123.53(2) . . ?
S6 Zn1 S4 102.38(2) . . ?
S1 Zn1 S4 106.23(2) . . ?
S6 Zn1 S2 106.10(2) . . ?
S1 Zn1 S2 110.78(2) . . ?
S4 Zn1 S2 106.43(2) . . ?
S5 P1 S4 114.99(4) . 2_556 ?
S5 P1 S6 119.38(4) . 3_556 ?
S4 P1 S6 107.17(3) 2_556 3_556 ?
S5 P1 P2 104.79(3) . . ?
S4 P1 P2 104.68(3) 2_556 . ?
S6 P1 P2 104.24(3) 3_556 . ?
S5 P1 Na1 169.39(3) . . ?
S4 P1 Na1 58.47(3) 2_556 . ?
S6 P1 Na1 59.28(3) 3_556 . ?
P2 P1 Na1 85.44(3) . . ?
S3 P2 S2 113.56(3) . 3_556 ?
S3 P2 S1 110.43(3) . . ?
S2 P2 S1 114.61(3) 3_556 . ?
S3 P2 P1 107.94(3) . . ?
S2 P2 P1 103.84(3) 3_556 . ?
S1 P2 P1 105.73(3) . . ?
P2 S1 Zn1 115.44(3) . . ?
P2 S1 Na2 93.86(3) . 3_557 ?
Zn1 S1 Na2 115.39(3) . 3_557 ?
P2 S1 Na1 103.23(3) . . ?
Zn1 S1 Na1 92.03(3) . . ?
Na2 S1 Na1 137.43(4) 3_557 . ?
P2 S2 Zn1 99.57(3) 3_556 . ?
P2 S2 Na1 83.91(3) 3_556 3_656 ?
Zn1 S2 Na1 166.33(3) . 3_656 ?
P2 S2 Na2 105.04(3) 3_556 2_546 ?
Zn1 S2 Na2 82.10(3) . 2_546 ?
Na1 S2 Na2 84.24(3) 3_656 2_546 ?
P2 S3 Na1 90.25(4) . 1_455 ?
P2 S3 Na2 102.84(3) . . ?
Na1 S3 Na2 154.35(4) 1_455 . ?
P2 S3 Na2 86.55(3) . 3_557 ?
Na1 S3 Na2 99.95(3) 1_455 3_557 ?
Na2 S3 Na2 102.74(3) . 3_557 ?
P1 S4 Zn1 103.06(3) 2_546 . ?
P1 S4 Na2 93.91(4) 2_546 2_546 ?
Zn1 S4 Na2 94.01(3) . 2_546 ?
P1 S4 Na1 85.04(3) 2_546 2_546 ?
Zn1 S4 Na1 125.01(3) . 2_546 ?
Na2 S4 Na1 140.25(4) 2_546 2_546 ?
P1 S5 Na1 121.32(4) . 2_556 ?
P1 S5 Na2 113.41(4) . 4_565 ?
Na1 S5 Na2 104.24(4) 2_556 4_565 ?
P1 S6 Zn1 96.88(3) 3_556 . ?
P1 S6 Na1 84.07(3) 3_556 3_556 ?
Zn1 S6 Na1 122.99(3) . 3_556 ?
P1 S6 Na2 118.98(3) 3_556 2_446 ?
Zn1 S6 Na2 135.37(3) . 2_446 ?
Na1 S6 Na2 88.51(3) 3_556 2_446 ?
S5 Na1 S3 81.90(3) 2_546 1_655 ?
S5 Na1 S1 84.26(3) 2_546 . ?
S3 Na1 S1 138.10(5) 1_655 . ?
S5 Na1 S4 137.23(5) 2_546 2_556 ?
S3 Na1 S4 85.10(3) 1_655 2_556 ?
S1 Na1 S4 78.79(3) . 2_556 ?
S5 Na1 S6 148.04(5) 2_546 3_556 ?
S3 Na1 S6 125.65(4) 1_655 3_556 ?
S1 Na1 S6 83.30(3) . 3_556 ?
S4 Na1 S6 68.13(3) 2_556 3_556 ?
S5 Na1 S2 86.86(3) 2_546 3_656 ?
S3 Na1 S2 69.68(3) 1_655 3_656 ?
S1 Na1 S2 148.51(5) . 3_656 ?
S4 Na1 S2 125.87(4) 2_556 3_656 ?
S6 Na1 S2 88.57(4) 3_556 3_656 ?
S5 Na1 P1 149.06(4) 2_546 . ?
S3 Na1 P1 118.21(4) 1_655 . ?
S1 Na1 P1 65.02(2) . . ?
S4 Na1 P1 36.494(18) 2_556 . ?
S6 Na1 P1 36.654(19) 3_556 . ?
S2 Na1 P1 121.14(4) 3_656 . ?
S4 Na2 S1 148.83(5) 2_556 3_557 ?
S4 Na2 S3 86.42(3) 2_556 . ?
S1 Na2 S3 86.15(3) 3_557 . ?
S4 Na2 S5 84.68(4) 2_556 4_666 ?
S1 Na2 S5 86.73(3) 3_557 4_666 ?
S3 Na2 S5 149.86(5) . 4_666 ?
S4 Na2 S3 82.66(3) 2_556 3_557 ?
S1 Na2 S3 66.18(3) 3_557 3_557 ?
S3 Na2 S3 77.26(3) . 3_557 ?
S5 Na2 S3 73.08(3) 4_666 3_557 ?
S4 Na2 S6 131.98(4) 2_556 2_456 ?
S1 Na2 S6 76.14(3) 3_557 2_456 ?
S3 Na2 S6 80.18(3) . 2_456 ?
S5 Na2 S6 126.13(4) 4_666 2_456 ?
S3 Na2 S6 136.89(4) 3_557 2_456 ?
S4 Na2 S2 75.13(3) 2_556 2_556 ?
S1 Na2 S2 130.84(4) 3_557 2_556 ?
S3 Na2 S2 130.16(4) . 2_556 ?
S5 Na2 S2 74.73(3) 4_666 2_556 ?
S3 Na2 S2 142.21(4) 3_557 2_556 ?
S6 Na2 S2 79.11(3) 2_456 2_556 ?

_refine_diff_density_max         0.411
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.078



####################################################################### 
# 
# 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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2343314'
loop_
_audit_author_name
_audit_author_address
'Kui Wu'
;Shandong University
China
;
_audit_update_record             
;
2024-03-26 deposited with the CCDC.	2024-05-29 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            'Ga K P2 S6'
_chemical_formula_weight         363.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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'
'-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                   23.097(3)
_cell_length_b                   6.7968(10)
_cell_length_c                   13.729(2)
_cell_angle_alpha                90
_cell_angle_beta                 112.267(6)
_cell_angle_gamma                90
_cell_volume                     1994.5(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    2276
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      25.87

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.419
_exptl_crystal_F_000             1408
_exptl_transmission_factor_min   0.6660
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.053
_exptl_absorpt_coefficient_mu    4.678
_shelx_estimated_absorpt_T_min   0.6660
_shelx_estimated_absorpt_T_max   0.7456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6660
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17029
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_av_R_equivalents  0.1047
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.047
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2281
_reflns_number_gt                1697
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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)+(0.0174P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00026(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2281
_refine_ls_number_parameters     92
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_ref         0.0678
_refine_ls_wR_factor_gt          0.0616
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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
K1 K 0.37649(5) 0.61665(17) 0.37678(9) 0.0475(3) Uani 1 1 d . . . . .
Ga1 Ga 0.37874(2) 0.10167(7) 0.61863(4) 0.02269(14) Uani 1 1 d . . . . .
P1 P 0.48749(5) -0.12808(14) 0.82167(8) 0.0178(2) Uani 1 1 d . . . . .
P2 P 0.25644(5) 0.33495(15) 0.57337(9) 0.0205(2) Uani 1 1 d . . . . .
S1 S 0.34830(5) 0.42539(15) 0.61445(9) 0.0244(2) Uani 1 1 d . . . . .
S2 S 0.39247(5) -0.07441(16) 0.76745(9) 0.0253(3) Uani 1 1 d . . . . .
S3 S 0.50908(5) -0.38244(16) 0.89158(9) 0.0316(3) Uani 1 1 d . . . . .
S4 S 0.46986(5) 0.11761(16) 0.59386(10) 0.0303(3) Uani 1 1 d . . . . .
S5 S 0.30238(5) -0.06894(15) 0.48746(10) 0.0296(3) Uani 1 1 d . . . . .
S6 S 0.24526(6) 0.17612(18) 0.68309(10) 0.0338(3) 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
K1 S3 3.2755(18) 2_666 ?
K1 S6 3.2851(17) 7_556 ?
K1 S3 3.3885(16) 6 ?
K1 S1 3.4202(17) 6_565 ?
K1 S5 3.4318(16) 1_565 ?
K1 S6 3.4835(18) 6_565 ?
K1 S2 3.5339(16) 6_565 ?
K1 S1 3.7909(16) . ?
Ga1 S4 2.2581(11) . ?
Ga1 S2 2.2838(12) . ?
Ga1 S5 2.3003(13) . ?
Ga1 S1 2.3040(11) . ?
P1 S3 1.9483(14) . ?
P1 S4 2.0587(15) 2_656 ?
P1 S2 2.0655(14) . ?
P1 P1 2.2514(19) 2_656 ?
P2 S6 1.9483(16) . ?
P2 S5 2.0525(15) 7_556 ?
P2 S1 2.0715(14) . ?
P2 P2 2.242(2) 7_556 ?

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 K1 S6 122.91(5) 2_666 7_556 ?
S3 K1 S3 64.17(4) 2_666 6 ?
S6 K1 S3 113.51(4) 7_556 6 ?
S3 K1 S1 141.64(4) 2_666 6_565 ?
S6 K1 S1 83.26(4) 7_556 6_565 ?
S3 K1 S1 80.27(4) 6 6_565 ?
S3 K1 S5 85.60(4) 2_666 1_565 ?
S6 K1 S5 87.98(4) 7_556 1_565 ?
S3 K1 S5 148.99(5) 6 1_565 ?
S1 K1 S5 126.18(4) 6_565 1_565 ?
S3 K1 S6 152.75(5) 2_666 6_565 ?
S6 K1 S6 68.85(3) 7_556 6_565 ?
S3 K1 S6 137.82(5) 6 6_565 ?
S1 K1 S6 57.76(3) 6_565 6_565 ?
S5 K1 S6 69.54(4) 1_565 6_565 ?
S3 K1 S2 103.59(4) 2_666 6_565 ?
S6 K1 S2 130.11(5) 7_556 6_565 ?
S3 K1 S2 101.63(4) 6 6_565 ?
S1 K1 S2 68.61(3) 6_565 6_565 ?
S5 K1 S2 77.86(4) 1_565 6_565 ?
S6 K1 S2 61.35(3) 6_565 6_565 ?
S3 K1 S1 60.24(3) 2_666 . ?
S6 K1 S1 66.28(3) 7_556 . ?
S3 K1 S1 103.50(4) 6 . ?
S1 K1 S1 148.36(4) 6_565 . ?
S5 K1 S1 63.59(3) 1_565 . ?
S6 K1 S1 114.33(4) 6_565 . ?
S2 K1 S1 138.34(4) 6_565 . ?
S4 Ga1 S2 109.79(4) . . ?
S4 Ga1 S5 112.84(5) . . ?
S2 Ga1 S5 103.97(5) . . ?
S4 Ga1 S1 104.09(4) . . ?
S2 Ga1 S1 117.41(4) . . ?
S5 Ga1 S1 109.01(4) . . ?
S3 P1 S4 117.63(8) . 2_656 ?
S3 P1 S2 111.90(6) . . ?
S4 P1 S2 106.03(6) 2_656 . ?
S3 P1 P1 109.15(5) . 2_656 ?
S4 P1 P1 105.41(5) 2_656 2_656 ?
S2 P1 P1 105.94(8) . 2_656 ?
S6 P2 S5 118.86(7) . 7_556 ?
S6 P2 S1 112.09(7) . . ?
S5 P2 S1 109.43(6) 7_556 . ?
S6 P2 P2 113.46(8) . 7_556 ?
S5 P2 P2 101.04(8) 7_556 7_556 ?
S1 P2 P2 99.84(7) . 7_556 ?
P2 S1 Ga1 89.70(5) . . ?
P2 S1 K1 91.64(5) . 6_566 ?
Ga1 S1 K1 87.68(4) . 6_566 ?
P2 S1 K1 111.08(5) . . ?
Ga1 S1 K1 101.45(4) . . ?
K1 S1 K1 155.32(4) 6_566 . ?
P1 S2 Ga1 100.56(5) . . ?
P1 S2 K1 105.67(5) . 6_566 ?
Ga1 S2 K1 85.25(4) . 6_566 ?
P1 S3 K1 116.21(6) . 2_646 ?
P1 S3 K1 109.30(6) . 6_556 ?
K1 S3 K1 115.83(4) 2_646 6_556 ?
P1 S4 Ga1 98.66(5) 2_656 . ?
P2 S5 Ga1 96.94(5) 7_556 . ?
P2 S5 K1 131.81(6) 7_556 1_545 ?
Ga1 S5 K1 107.30(4) . 1_545 ?
P2 S6 K1 119.60(7) . 7_556 ?
P2 S6 K1 91.96(6) . 6_566 ?
K1 S6 K1 148.29(4) 7_556 6_566 ?

_refine_diff_density_max         0.523
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.136



####################################################################### 
# 
# 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_1_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2343313'
loop_
_audit_author_name
_audit_author_address
'Kui Wu'
;Shandong University
China
;
_audit_update_record             
;
2024-03-26 deposited with the CCDC.	2024-05-29 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            'Cu K3 P2 S6'
_chemical_formula_weight         435.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   9.5448(5)
_cell_length_b                   12.7001(6)
_cell_length_c                   10.0534(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.600(2)
_cell_angle_gamma                90
_cell_volume                     1197.88(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9878
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      27.49

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.413
_exptl_crystal_F_000             848
_exptl_transmission_factor_min   0.5901
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.047
_exptl_absorpt_coefficient_mu    4.121
_shelx_estimated_absorpt_T_min   0.5901
_shelx_estimated_absorpt_T_max   0.7456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5901
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21866
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.171
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_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 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2105
_reflns_number_gt                2064
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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)+(0.0510P)²+11.4198P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0044(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2105
_refine_ls_number_parameters     110
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.1223
_refine_ls_wR_factor_gt          0.1222
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_restrained_S_all      1.136
_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
Cu1 Cu 0.75820(8) 0.52859(7) 0.24240(9) 0.0314(3) Uani 1 1 d . . . . .
K1 K 1.04585(16) 0.31337(11) 0.41776(16) 0.0325(4) Uani 1 1 d . . . . .
K2 K 0.61080(16) 0.66259(12) 0.52304(14) 0.0300(4) Uani 1 1 d . . . . .
K3 K 1.08462(15) 0.38112(12) 0.12173(16) 0.0324(4) Uani 1 1 d . . . . .
P1 P 0.43466(14) 0.51428(10) 0.07897(13) 0.0124(3) Uani 1 1 d . . . . .
P2 P 1.04286(14) 0.57835(11) 0.47844(14) 0.0142(3) Uani 1 1 d . . . . .
S1 S 0.54752(15) 0.62542(11) 0.19922(14) 0.0177(3) Uani 1 1 d . . . . .
S2 S 0.41888(15) 0.37604(11) 0.17119(15) 0.0199(3) Uani 1 1 d . . . . .
S3 S 0.73852(14) 0.23805(11) 0.25011(14) 0.0182(3) Uani 1 1 d . . . . .
S4 S 0.98726(16) 0.59647(12) 0.27573(14) 0.0232(4) Uani 1 1 d . . . . .
S5 S 0.75242(14) 0.42925(12) 0.02639(14) 0.0197(3) Uani 1 1 d . . . . .
S6 S 0.74292(14) 0.43222(11) 0.45367(15) 0.0201(3) 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
Cu1 S4 2.3165(16) . ?
Cu1 S1 2.3287(16) . ?
Cu1 S6 2.4789(17) . ?
Cu1 S5 2.5033(17) . ?
Cu1 K2 3.7810(16) . ?
Cu1 K3 4.0097(16) . ?
Cu1 K1 4.0419(17) . ?
K1 P2 2.006(2) 3_766 ?
K1 K3 3.184(2) . ?
K1 K3 3.188(2) 4_566 ?
K1 K2 3.236(2) 3_766 ?
K1 S3 3.247(2) . ?
K1 S6 3.340(2) . ?
K1 S4 3.353(2) 2_745 ?
K1 S4 3.356(2) 3_766 ?
K1 P2 3.421(2) . ?
K2 S2 3.1767(19) 3_666 ?
K2 S1 3.2345(19) . ?
K2 S6 3.311(2) . ?
K2 S2 3.322(2) 2_655 ?
K2 S1 3.338(2) 4_576 ?
K2 S6 3.632(2) 3_666 ?
K2 K3 4.206(2) 3_766 ?
K2 K3 4.453(2) 2_755 ?
K2 K2 4.624(3) 3_666 ?
K3 S2 3.138(2) 1_655 ?
K3 S5 3.1981(19) . ?
K3 S4 3.357(2) . ?
K3 S5 3.360(2) 3_765 ?
K3 P1 3.839(2) 1_655 ?
K3 K3 4.033(3) 3_765 ?
P1 S2 2.0040(19) . ?
P1 S5 2.0320(19) 3_665 ?
P1 S1 2.0335(19) . ?
P1 P1 2.222(3) 3_665 ?
P2 S4 2.022(2) . ?
P2 S6 2.0374(19) 3_766 ?
P2 P2 2.224(3) 3_766 ?

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
S4 Cu1 S1 126.16(7) . . ?
S4 Cu1 S6 105.22(6) . . ?
S1 Cu1 S6 103.63(6) . . ?
S4 Cu1 S5 100.52(6) . . ?
S1 Cu1 S5 102.94(5) . . ?
S6 Cu1 S5 119.94(6) . . ?
S4 Cu1 K2 101.27(5) . . ?
S1 Cu1 K2 58.29(4) . . ?
S6 Cu1 K2 59.62(4) . . ?
S5 Cu1 K2 157.27(5) . . ?
S4 Cu1 K3 56.80(5) . . ?
S1 Cu1 K3 151.96(5) . . ?
S6 Cu1 K3 101.54(5) . . ?
S5 Cu1 K3 52.88(4) . . ?
K2 Cu1 K3 148.48(4) . . ?
S4 Cu1 K1 68.98(5) . . ?
S1 Cu1 K1 158.81(5) . . ?
S6 Cu1 K1 55.57(4) . . ?
S5 Cu1 K1 86.69(4) . . ?
K2 Cu1 K1 107.16(4) . . ?
K3 Cu1 K1 46.59(3) . . ?
P2 K1 K3 115.71(8) 3_766 . ?
P2 K1 K3 101.93(7) 3_766 4_566 ?
K3 K1 K3 142.26(6) . 4_566 ?
P2 K1 K2 110.48(7) 3_766 3_766 ?
K3 K1 K2 81.87(5) . 3_766 ?
K3 K1 K2 87.76(5) 4_566 3_766 ?
P2 K1 S3 92.55(7) 3_766 . ?
K3 K1 S3 81.01(5) . . ?
K3 K1 S3 95.31(5) 4_566 . ?
K2 K1 S3 155.65(6) 3_766 . ?
P2 K1 S6 34.62(5) 3_766 . ?
K3 K1 S6 103.34(5) . . ?
K3 K1 S6 106.32(6) 4_566 . ?
K2 K1 S6 143.63(6) 3_766 . ?
S3 K1 S6 58.11(4) . . ?
P2 K1 S4 149.47(8) 3_766 2_745 ?
K3 K1 S4 72.21(5) . 2_745 ?
K3 K1 S4 73.98(5) 4_566 2_745 ?
K2 K1 S4 99.69(5) 3_766 2_745 ?
S3 K1 S4 58.48(4) . 2_745 ?
S6 K1 S4 116.29(6) . 2_745 ?
P2 K1 S4 33.72(6) 3_766 3_766 ?
K3 K1 S4 144.36(6) . 3_766 ?
K3 K1 S4 72.13(5) 4_566 3_766 ?
K2 K1 S4 93.56(5) 3_766 3_766 ?
S3 K1 S4 110.39(6) . 3_766 ?
S6 K1 S4 61.11(4) . 3_766 ?
S4 K1 S4 142.95(6) 2_745 3_766 ?
P2 K1 P2 38.24(6) 3_766 . ?
K3 K1 P2 84.67(5) . . ?
K3 K1 P2 130.63(6) 4_566 . ?
K2 K1 P2 85.17(5) 3_766 . ?
S3 K1 P2 110.24(5) . . ?
S6 K1 P2 60.02(4) . . ?
S4 K1 P2 155.29(6) 2_745 . ?
S4 K1 P2 59.70(4) 3_766 . ?
P2 K1 Cu1 56.31(5) 3_766 . ?
K3 K1 Cu1 66.17(4) . . ?
K3 K1 Cu1 142.53(5) 4_566 . ?
K2 K1 Cu1 126.88(5) 3_766 . ?
S3 K1 Cu1 59.76(4) . . ?
S6 K1 Cu1 37.75(3) . . ?
S4 K1 Cu1 108.57(5) 2_745 . ?
S4 K1 Cu1 89.92(4) 3_766 . ?
P2 K1 Cu1 52.07(3) . . ?
S2 K2 S1 156.64(7) 3_666 . ?
S2 K2 K1 95.98(5) 3_666 3_766 ?
S1 K2 K1 101.20(5) . 3_766 ?
S2 K2 S6 99.94(5) 3_666 . ?
S1 K2 S6 70.54(4) . . ?
K1 K2 S6 73.14(5) 3_766 . ?
S2 K2 S2 132.97(5) 3_666 2_655 ?
S1 K2 S2 63.10(4) . 2_655 ?
K1 K2 S2 90.29(5) 3_766 2_655 ?
S6 K2 S2 126.29(5) . 2_655 ?
S2 K2 S1 63.52(4) 3_666 4_576 ?
S1 K2 S1 129.29(5) . 4_576 ?
K1 K2 S1 95.87(5) 3_766 4_576 ?
S6 K2 S1 159.65(6) . 4_576 ?
S2 K2 S1 69.49(4) 2_655 4_576 ?
S2 K2 S6 68.72(4) 3_666 3_666 ?
S1 K2 S6 90.73(5) . 3_666 ?
K1 K2 S6 160.28(6) 3_766 3_666 ?
S6 K2 S6 96.62(5) . 3_666 ?
S2 K2 S6 109.18(5) 2_655 3_666 ?
S1 K2 S6 88.40(5) 4_576 3_666 ?
S2 K2 Cu1 139.84(5) 3_666 . ?
S1 K2 Cu1 37.77(3) . . ?
K1 K2 Cu1 71.12(4) 3_766 . ?
S6 K2 Cu1 40.24(3) . . ?
S2 K2 Cu1 86.09(4) 2_655 . ?
S1 K2 Cu1 152.55(5) 4_576 . ?
S6 K2 Cu1 112.13(5) 3_666 . ?
S2 K2 K3 47.84(4) 3_666 3_766 ?
S1 K2 K3 143.82(5) . 3_766 ?
K1 K2 K3 48.54(4) 3_766 3_766 ?
S6 K2 K3 80.31(4) . 3_766 ?
S2 K2 K3 125.28(5) 2_655 3_766 ?
S1 K2 K3 79.64(4) 4_576 3_766 ?
S6 K2 K3 114.01(5) 3_666 3_766 ?
Cu1 K2 K3 106.27(4) . 3_766 ?
S2 K2 K3 126.32(5) 3_666 2_755 ?
S1 K2 K3 76.95(4) . 2_755 ?
K1 K2 K3 45.68(4) 3_766 2_755 ?
S6 K2 K3 100.67(5) . 2_755 ?
S2 K2 K3 44.73(4) 2_655 2_755 ?
S1 K2 K3 82.15(4) 4_576 2_755 ?
S6 K2 K3 153.91(5) 3_666 2_755 ?
Cu1 K2 K3 71.44(3) . 2_755 ?
K3 K2 K3 88.22(4) 3_766 2_755 ?
S2 K2 K2 80.70(5) 3_666 3_666 ?
S1 K2 K2 76.80(5) . 3_666 ?
K1 K2 K2 122.13(6) 3_766 3_666 ?
S6 K2 K2 51.29(4) . 3_666 ?
S2 K2 K2 132.99(6) 2_655 3_666 ?
S1 K2 K2 130.49(6) 4_576 3_666 ?
S6 K2 K2 45.33(3) 3_666 3_666 ?
Cu1 K2 K2 75.49(4) . 3_666 ?
K3 K2 K2 101.49(5) 3_766 3_666 ?
K3 K2 K2 146.93(5) 2_755 3_666 ?
S2 K3 K1 97.81(6) 1_655 . ?
S2 K3 K1 94.61(5) 1_655 4_565 ?
K1 K3 K1 111.85(5) . 4_565 ?
S2 K3 S5 167.03(7) 1_655 . ?
K1 K3 S5 93.01(5) . . ?
K1 K3 S5 87.93(5) 4_565 . ?
S2 K3 S4 107.66(6) 1_655 . ?
K1 K3 S4 72.51(5) . . ?
K1 K3 S4 156.72(6) 4_565 . ?
S5 K3 S4 68.85(5) . . ?
S2 K3 S5 62.93(4) 1_655 3_765 ?
K1 K3 S5 138.66(6) . 3_765 ?
K1 K3 S5 106.18(5) 4_565 3_765 ?
S5 K3 S5 104.15(5) . 3_765 ?
S4 K3 S5 79.07(5) . 3_765 ?
S2 K3 P1 31.39(4) 1_655 1_655 ?
K1 K3 P1 118.48(5) . 1_655 ?
K1 K3 P1 105.65(5) 4_565 1_655 ?
S5 K3 P1 135.85(6) . 1_655 ?
S4 K3 P1 90.76(5) . 1_655 ?
S5 K3 P1 31.92(3) 3_765 1_655 ?
S2 K3 Cu1 141.78(6) 1_655 . ?
K1 K3 Cu1 67.24(4) . . ?
K1 K3 Cu1 123.49(5) 4_565 . ?
S5 K3 Cu1 38.62(3) . . ?
S4 K3 Cu1 35.26(3) . . ?
S5 K3 Cu1 104.36(5) 3_765 . ?
P1 K3 Cu1 124.67(5) 1_655 . ?
S2 K3 K3 113.18(6) 1_655 3_765 ?
K1 K3 K3 131.84(7) . 3_765 ?
K1 K3 K3 101.75(6) 4_565 3_765 ?
S5 K3 K3 53.89(4) . 3_765 ?
S4 K3 K3 63.64(5) . 3_765 ?
S5 K3 K3 50.26(4) 3_765 3_765 ?
P1 K3 K3 82.06(5) 1_655 3_765 ?
Cu1 K3 K3 65.61(4) . 3_765 ?
S2 K3 K2 48.62(4) 1_655 3_766 ?
K1 K3 K2 49.60(4) . 3_766 ?
K1 K3 K2 115.10(5) 4_565 3_766 ?
S5 K3 K2 140.53(5) . 3_766 ?
S4 K3 K2 85.56(4) . 3_766 ?
S5 K3 K2 99.61(5) 3_765 3_766 ?
P1 K3 K2 70.94(4) 1_655 3_766 ?
Cu1 K3 K2 105.01(4) . 3_766 ?
K3 K3 K2 138.70(6) 3_765 3_766 ?
S2 K3 K2 48.17(4) 1_655 2_745 ?
K1 K3 K2 109.40(5) . 2_745 ?
K1 K3 K2 46.56(4) 4_565 2_745 ?
S5 K3 K2 133.79(5) . 2_745 ?
S4 K3 K2 155.68(5) . 2_745 ?
S5 K3 K2 85.33(4) 3_765 2_745 ?
P1 K3 K2 66.67(3) 1_655 2_745 ?
Cu1 K3 K2 168.63(5) . 2_745 ?
K3 K3 K2 118.75(6) 3_765 2_745 ?
K2 K3 K2 78.72(3) 3_766 2_745 ?
S2 P1 S5 114.63(9) . 3_665 ?
S2 P1 S1 114.19(9) . . ?
S5 P1 S1 112.56(9) 3_665 . ?
S2 P1 P1 106.70(10) . 3_665 ?
S5 P1 P1 103.89(9) 3_665 3_665 ?
S1 P1 P1 103.44(9) . 3_665 ?
S2 P1 K3 54.63(6) . 1_455 ?
S5 P1 K3 60.95(6) 3_665 1_455 ?
S1 P1 K3 128.03(7) . 1_455 ?
P1 P1 K3 128.51(9) 3_665 1_455 ?
K1 P2 S4 112.87(9) 3_766 . ?
K1 P2 S6 111.38(9) 3_766 3_766 ?
S4 P2 S6 113.97(9) . 3_766 ?
K1 P2 P2 107.84(10) 3_766 3_766 ?
S4 P2 P2 105.10(10) . 3_766 ?
S6 P2 P2 104.97(10) 3_766 3_766 ?
K1 P2 K1 141.76(6) 3_766 . ?
S4 P2 K1 86.65(7) . . ?
S6 P2 K1 87.38(7) 3_766 . ?
P2 P2 K1 33.92(6) 3_766 . ?
P1 S1 Cu1 95.11(7) . . ?
P1 S1 K2 132.85(8) . . ?
Cu1 S1 K2 83.94(5) . . ?
P1 S1 K2 111.85(7) . 4_575 ?
Cu1 S1 K2 106.89(6) . 4_575 ?
K2 S1 K2 113.44(5) . 4_575 ?
P1 S2 K3 93.98(7) . 1_455 ?
P1 S2 K2 127.64(8) . 3_666 ?
K3 S2 K2 83.54(5) 1_455 3_666 ?
P1 S2 K2 116.65(7) . 2_645 ?
K3 S2 K2 87.10(5) 1_455 2_645 ?
K2 S2 K2 115.44(5) 3_666 2_645 ?
P2 S4 Cu1 99.74(7) . . ?
P2 S4 K1 131.10(8) . 2_755 ?
Cu1 S4 K1 103.65(6) . 2_755 ?
P2 S4 K1 33.41(5) . 3_766 ?
Cu1 S4 K1 90.80(6) . 3_766 ?
K1 S4 K1 103.75(5) 2_755 3_766 ?
P2 S4 K3 109.17(8) . . ?
Cu1 S4 K3 87.94(6) . . ?
K1 S4 K3 113.97(6) 2_755 . ?
K1 S4 K3 141.46(6) 3_766 . ?
P1 S5 Cu1 98.70(7) 3_665 . ?
P1 S5 K3 162.07(8) 3_665 . ?
Cu1 S5 K3 88.51(5) . . ?
P1 S5 K3 87.14(7) 3_665 3_765 ?
Cu1 S5 K3 94.88(6) . 3_765 ?
K3 S5 K3 75.85(5) . 3_765 ?
P2 S6 Cu1 96.08(7) 3_766 . ?
P2 S6 K2 112.66(7) 3_766 . ?
Cu1 S6 K2 80.14(5) . . ?
P2 S6 K1 34.00(5) 3_766 . ?
Cu1 S6 K1 86.67(5) . . ?
K2 S6 K1 142.48(6) . . ?
P2 S6 K2 147.56(8) 3_766 3_666 ?
Cu1 S6 K2 114.88(5) . 3_666 ?
K2 S6 K2 83.38(5) . 3_666 ?
K1 S6 K2 133.68(6) . 3_666 ?

_refine_diff_density_max         1.812
_refine_diff_density_min         -1.541
_refine_diff_density_rms         0.175



####################################################################### 
# 
# 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_1_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2343315'
loop_
_audit_author_name
_audit_author_address
'Kui Wu'
;Shandong University
China
;
_audit_update_record             
;
2024-03-26 deposited with the CCDC.	2024-05-29 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            'Mg Na4 P2 S8'
_chemical_formula_weight         434.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

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

_cell_length_a                   8.7741(11)
_cell_length_b                   8.1022(8)
_cell_length_c                   18.797(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.820(5)
_cell_angle_gamma                90
_cell_volume                     1331.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    7766
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      27.40

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.168
_exptl_crystal_F_000             856
_exptl_transmission_factor_min   0.6534
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.123
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.053
_exptl_absorpt_coefficient_mu    1.714
_shelx_estimated_absorpt_T_min   0.6534
_shelx_estimated_absorpt_T_max   0.7456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6534
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28421
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.175
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3059
_reflns_number_gt                2630
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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)+(0.0194P)²+1.3706P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3059
_refine_ls_number_parameters     138
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0275
_refine_ls_wR_factor_ref         0.0604
_refine_ls_wR_factor_gt          0.0580
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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
Na1 Na 0.750000 0.11889(19) 0.750000 0.0318(3) Uani 1 2 d S T P . .
Na2 Na 0.750000 0.6311(2) 0.750000 0.0378(4) Uani 1 2 d S T P . .
Na3 Na 0.80471(14) 0.62304(15) 0.52358(6) 0.0393(3) Uani 1 1 d . . . . .
Na4 Na -0.11428(16) 0.09914(16) 0.35142(8) 0.0495(3) Uani 1 1 d . . . . .
Na5 Na 0.3681(2) 0.40994(19) 0.66688(10) 0.0795(6) Uani 1 1 d . . . . .
Mg1 Mg 0.67306(9) 0.13456(10) 0.54191(4) 0.02103(18) Uani 1 1 d . . . . .
P1 P 0.96197(7) 0.31710(7) 0.62830(3) 0.01774(13) Uani 1 1 d . . . . .
P2 P 0.49960(7) 0.17072(7) 0.38071(3) 0.01647(13) Uani 1 1 d . . . . .
S1 S 0.73502(7) 0.37428(7) 0.63584(3) 0.02089(13) Uani 1 1 d . . . . .
S2 S 0.27185(7) 0.11078(7) 0.37188(3) 0.02183(14) Uani 1 1 d . . . . .
S3 S 0.54081(7) 0.34401(7) 0.45812(3) 0.02159(14) Uani 1 1 d . . . . .
S4 S 0.56557(8) 0.25487(8) 0.28739(3) 0.02758(15) Uani 1 1 d . . . . .
S5 S 0.96451(7) 0.15924(7) 0.54305(3) 0.02161(14) Uani 1 1 d . . . . .
S6 S 0.61277(7) -0.03882(7) 0.41935(3) 0.02265(14) Uani 1 1 d . . . . .
S7 S 1.08302(8) 0.52215(8) 0.60744(4) 0.03177(17) Uani 1 1 d . . . . .
S8 S 1.05107(8) 0.20214(9) 0.71781(4) 0.03211(17) 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
Na1 S8 2.8404(9) . ?
Na1 S8 2.8404(9) 2_656 ?
Na1 S2 2.9452(12) 3_656 ?
Na1 S2 2.9452(12) 4_656 ?
Na1 S1 2.9760(12) . ?
Na1 S1 2.9761(12) 2_656 ?
Na1 Mg1 3.9151(9) 2_656 ?
Na1 Mg1 3.9151(9) . ?
Na1 Na2 3.952(2) 1_545 ?
Na1 Na2 4.150(2) . ?
Na2 S4 2.9474(9) 4_666 ?
Na2 S4 2.9473(9) 3_666 ?
Na2 S1 2.9840(13) . ?
Na2 S1 2.9841(13) 2_656 ?
Na2 S2 3.0960(12) 4_666 ?
Na2 S2 3.0960(12) 3_666 ?
Na2 Na5 4.0003(17) . ?
Na2 Na5 4.0003(17) 2_656 ?
Na3 S7 2.9101(14) . ?
Na3 S7 2.9710(14) 3_766 ?
Na3 S1 3.0175(14) . ?
Na3 S2 3.0308(14) 3_666 ?
Na3 S5 3.0342(14) 3_766 ?
Na3 S3 3.0913(14) 3_666 ?
Na3 P1 3.3863(13) . ?
Na3 Na5 3.778(2) 3_666 ?
Na3 Na4 4.110(2) 3_666 ?
Na3 Na3 4.125(2) 3_766 ?
Na4 S8 2.8427(15) 3_656 ?
Na4 S4 2.9615(15) 2 ?
Na4 S6 3.0214(15) 1_455 ?
Na4 S5 3.0994(15) 3_656 ?
Na4 S7 3.1707(15) 3_666 ?
Na4 S4 3.2192(15) 1_455 ?
Na4 S2 3.3788(15) . ?
Na5 S8 2.7888(17) 2_656 ?
Na5 S7 2.8037(17) 1_455 ?
Na5 S4 2.8929(17) 3_666 ?
Na5 S3 3.2327(19) 3_666 ?
Na5 S1 3.333(2) . ?
Na5 Na5 3.892(4) 2_556 ?
Mg1 S3 2.5298(10) . ?
Mg1 S5 2.5633(11) . ?
Mg1 S2 2.5845(10) 3_656 ?
Mg1 S1 2.6503(10) . ?
Mg1 S6 2.7122(10) . ?
Mg1 S6 2.7801(11) 3_656 ?
P1 S8 2.0220(9) . ?
P1 S7 2.0278(9) . ?
P1 S5 2.0519(8) . ?
P1 S1 2.0609(9) . ?
P2 S4 2.0118(9) . ?
P2 S3 2.0325(8) . ?
P2 S2 2.0496(9) . ?
P2 S6 2.0675(8) . ?

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
S8 Na1 S8 152.52(7) . 2_656 ?
S8 Na1 S2 89.16(2) . 3_656 ?
S8 Na1 S2 108.35(2) 2_656 3_656 ?
S8 Na1 S2 108.35(2) . 4_656 ?
S8 Na1 S2 89.16(2) 2_656 4_656 ?
S2 Na1 S2 101.63(5) 3_656 4_656 ?
S8 Na1 S1 70.54(3) . . ?
S8 Na1 S1 90.17(3) 2_656 . ?
S2 Na1 S1 83.244(19) 3_656 . ?
S2 Na1 S1 175.04(5) 4_656 . ?
S8 Na1 S1 90.17(3) . 2_656 ?
S8 Na1 S1 70.54(3) 2_656 2_656 ?
S2 Na1 S1 175.04(5) 3_656 2_656 ?
S2 Na1 S1 83.243(18) 4_656 2_656 ?
S1 Na1 S1 91.90(5) . 2_656 ?
S8 Na1 Mg1 96.88(2) . 2_656 ?
S8 Na1 Mg1 82.23(2) 2_656 2_656 ?
S2 Na1 Mg1 142.39(5) 3_656 2_656 ?
S2 Na1 Mg1 41.308(17) 4_656 2_656 ?
S1 Na1 Mg1 133.74(5) . 2_656 ?
S1 Na1 Mg1 42.572(17) 2_656 2_656 ?
S8 Na1 Mg1 82.232(19) . . ?
S8 Na1 Mg1 96.88(2) 2_656 . ?
S2 Na1 Mg1 41.309(17) 3_656 . ?
S2 Na1 Mg1 142.39(5) 4_656 . ?
S1 Na1 Mg1 42.572(17) . . ?
S1 Na1 Mg1 133.74(5) 2_656 . ?
Mg1 Na1 Mg1 176.28(5) 2_656 . ?
S8 Na1 Na2 103.74(3) . 1_545 ?
S8 Na1 Na2 103.74(3) 2_656 1_545 ?
S2 Na1 Na2 50.82(3) 3_656 1_545 ?
S2 Na1 Na2 50.82(3) 4_656 1_545 ?
S1 Na1 Na2 134.05(2) . 1_545 ?
S1 Na1 Na2 134.05(2) 2_656 1_545 ?
Mg1 Na1 Na2 91.86(2) 2_656 1_545 ?
Mg1 Na1 Na2 91.86(2) . 1_545 ?
S8 Na1 Na2 76.26(3) . . ?
S8 Na1 Na2 76.26(3) 2_656 . ?
S2 Na1 Na2 129.18(3) 3_656 . ?
S2 Na1 Na2 129.18(3) 4_656 . ?
S1 Na1 Na2 45.95(2) . . ?
S1 Na1 Na2 45.95(2) 2_656 . ?
Mg1 Na1 Na2 88.14(2) 2_656 . ?
Mg1 Na1 Na2 88.14(2) . . ?
Na2 Na1 Na2 180.0 1_545 . ?
S4 Na2 S4 143.46(6) 4_666 3_666 ?
S4 Na2 S1 111.95(2) 4_666 . ?
S4 Na2 S1 93.63(2) 3_666 . ?
S4 Na2 S1 93.63(2) 4_666 2_656 ?
S4 Na2 S1 111.95(2) 3_666 2_656 ?
S1 Na2 S1 91.58(5) . 2_656 ?
S4 Na2 S2 67.25(3) 4_666 4_666 ?
S4 Na2 S2 87.89(3) 3_666 4_666 ?
S1 Na2 S2 178.04(4) . 4_666 ?
S1 Na2 S2 86.711(18) 2_656 4_666 ?
S4 Na2 S2 87.89(3) 4_666 3_666 ?
S4 Na2 S2 67.25(3) 3_666 3_666 ?
S1 Na2 S2 86.712(18) . 3_666 ?
S1 Na2 S2 178.04(4) 2_656 3_666 ?
S2 Na2 S2 95.01(5) 4_666 3_666 ?
S4 Na2 Na1 71.73(3) 4_666 1_565 ?
S4 Na2 Na1 71.73(3) 3_666 1_565 ?
S1 Na2 Na1 134.21(3) . 1_565 ?
S1 Na2 Na1 134.21(3) 2_656 1_565 ?
S2 Na2 Na1 47.51(2) 4_666 1_565 ?
S2 Na2 Na1 47.51(2) 3_666 1_565 ?
S4 Na2 Na5 166.64(5) 4_666 . ?
S4 Na2 Na5 46.20(3) 3_666 . ?
S1 Na2 Na5 54.69(4) . . ?
S1 Na2 Na5 87.33(4) 2_656 . ?
S2 Na2 Na5 126.11(4) 4_666 . ?
S2 Na2 Na5 90.91(3) 3_666 . ?
Na1 Na2 Na5 116.61(3) 1_565 . ?
S4 Na2 Na5 46.20(3) 4_666 2_656 ?
S4 Na2 Na5 166.64(5) 3_666 2_656 ?
S1 Na2 Na5 87.33(4) . 2_656 ?
S1 Na2 Na5 54.69(4) 2_656 2_656 ?
S2 Na2 Na5 90.90(3) 4_666 2_656 ?
S2 Na2 Na5 126.11(4) 3_666 2_656 ?
Na1 Na2 Na5 116.61(3) 1_565 2_656 ?
Na5 Na2 Na5 126.78(6) . 2_656 ?
S4 Na2 Na1 108.27(3) 4_666 . ?
S4 Na2 Na1 108.27(3) 3_666 . ?
S1 Na2 Na1 45.79(3) . . ?
S1 Na2 Na1 45.79(3) 2_656 . ?
S2 Na2 Na1 132.49(2) 4_666 . ?
S2 Na2 Na1 132.49(3) 3_666 . ?
Na1 Na2 Na1 180.0 1_565 . ?
Na5 Na2 Na1 63.39(3) . . ?
Na5 Na2 Na1 63.39(3) 2_656 . ?
S7 Na3 S7 90.93(4) . 3_766 ?
S7 Na3 S1 69.13(3) . . ?
S7 Na3 S1 114.58(4) 3_766 . ?
S7 Na3 S2 94.03(4) . 3_666 ?
S7 Na3 S2 157.85(5) 3_766 3_666 ?
S1 Na3 S2 87.30(4) . 3_666 ?
S7 Na3 S5 80.11(4) . 3_766 ?
S7 Na3 S5 66.97(3) 3_766 3_766 ?
S1 Na3 S5 149.14(5) . 3_766 ?
S2 Na3 S5 92.63(4) 3_666 3_766 ?
S7 Na3 S3 138.60(5) . 3_666 ?
S7 Na3 S3 121.53(4) 3_766 3_666 ?
S1 Na3 S3 73.84(3) . 3_666 ?
S2 Na3 S3 66.02(3) 3_666 3_666 ?
S5 Na3 S3 133.67(4) 3_766 3_666 ?
S7 Na3 P1 36.60(2) . . ?
S7 Na3 P1 92.56(4) 3_766 . ?
S1 Na3 P1 36.98(2) . . ?
S2 Na3 P1 104.22(4) 3_666 . ?
S5 Na3 P1 114.33(4) 3_766 . ?
S3 Na3 P1 110.74(4) 3_666 . ?
S7 Na3 Na5 138.16(5) . 3_666 ?
S7 Na3 Na5 47.24(4) 3_766 3_666 ?
S1 Na3 Na5 121.78(5) . 3_666 ?
S2 Na3 Na5 124.86(5) 3_666 3_666 ?
S5 Na3 Na5 83.02(4) 3_766 3_666 ?
S3 Na3 Na5 78.02(4) 3_666 3_666 ?
P1 Na3 Na5 127.62(4) . 3_666 ?
S7 Na3 Na4 50.21(3) . 3_666 ?
S7 Na3 Na4 116.20(4) 3_766 3_666 ?
S1 Na3 Na4 97.42(4) . 3_666 ?
S2 Na3 Na4 53.95(3) 3_666 3_666 ?
S5 Na3 Na4 59.05(3) 3_766 3_666 ?
S3 Na3 Na4 119.76(4) 3_666 3_666 ?
P1 Na3 Na4 81.44(3) . 3_666 ?
Na5 Na3 Na4 140.69(5) 3_666 3_666 ?
S7 Na3 Na3 46.07(3) . 3_766 ?
S7 Na3 Na3 44.86(3) 3_766 3_766 ?
S1 Na3 Na3 92.77(4) . 3_766 ?
S2 Na3 Na3 135.78(5) 3_666 3_766 ?
S5 Na3 Na3 66.24(3) 3_766 3_766 ?
S3 Na3 Na3 154.94(6) 3_666 3_766 ?
P1 Na3 Na3 57.71(3) . 3_766 ?
Na5 Na3 Na3 92.10(5) 3_666 3_766 ?
Na4 Na3 Na3 82.33(4) 3_666 3_766 ?
S8 Na4 S4 85.09(4) 3_656 2 ?
S8 Na4 S6 93.89(4) 3_656 1_455 ?
S4 Na4 S6 135.08(5) 2 1_455 ?
S8 Na4 S5 67.94(3) 3_656 3_656 ?
S4 Na4 S5 140.08(5) 2 3_656 ?
S6 Na4 S5 77.77(4) 1_455 3_656 ?
S8 Na4 S7 157.89(5) 3_656 3_666 ?
S4 Na4 S7 77.68(4) 2 3_666 ?
S6 Na4 S7 108.08(4) 1_455 3_666 ?
S5 Na4 S7 118.31(5) 3_656 3_666 ?
S8 Na4 S4 111.29(5) 3_656 1_455 ?
S4 Na4 S4 71.92(4) 2 1_455 ?
S6 Na4 S4 66.75(3) 1_455 1_455 ?
S5 Na4 S4 144.46(5) 3_656 1_455 ?
S7 Na4 S4 76.51(3) 3_666 1_455 ?
S8 Na4 S2 81.01(4) 3_656 . ?
S4 Na4 S2 82.58(4) 2 . ?
S6 Na4 S2 141.72(5) 1_455 . ?
S5 Na4 S2 65.09(3) 3_656 . ?
S7 Na4 S2 83.10(4) 3_666 . ?
S4 Na4 S2 150.08(5) 1_455 . ?
S8 Na4 Na3 125.94(5) 3_656 3_666 ?
S4 Na4 Na3 97.64(4) 2 3_666 ?
S6 Na4 Na3 118.05(5) 1_455 3_666 ?
S5 Na4 Na3 77.27(4) 3_656 3_666 ?
S7 Na4 Na3 44.85(3) 3_666 3_666 ?
S4 Na4 Na3 120.87(4) 1_455 3_666 ?
S2 Na4 Na3 46.48(3) . 3_666 ?
S8 Na5 S7 131.74(8) 2_656 1_455 ?
S8 Na5 S4 107.70(6) 2_656 3_666 ?
S7 Na5 S4 87.97(5) 1_455 3_666 ?
S8 Na5 S3 151.03(7) 2_656 3_666 ?
S7 Na5 S3 77.12(4) 1_455 3_666 ?
S4 Na5 S3 65.24(4) 3_666 3_666 ?
S8 Na5 S1 84.11(4) 2_656 . ?
S7 Na5 S1 143.22(7) 1_455 . ?
S4 Na5 S1 87.71(5) 3_666 . ?
S3 Na5 S1 67.95(4) 3_666 . ?
S8 Na5 Na3 138.54(6) 2_656 3_666 ?
S7 Na5 Na3 51.09(3) 1_455 3_666 ?
S4 Na5 Na3 113.75(5) 3_666 3_666 ?
S3 Na5 Na3 57.24(3) 3_666 3_666 ?
S1 Na5 Na3 98.31(6) . 3_666 ?
S8 Na5 Na5 59.59(5) 2_656 2_556 ?
S7 Na5 Na5 78.62(6) 1_455 2_556 ?
S4 Na5 Na5 82.46(5) 3_666 2_556 ?
S3 Na5 Na5 139.86(4) 3_666 2_556 ?
S1 Na5 Na5 136.71(6) . 2_556 ?
Na3 Na5 Na5 124.24(7) 3_666 2_556 ?
S8 Na5 Na2 79.44(4) 2_656 . ?
S7 Na5 Na2 134.46(6) 1_455 . ?
S4 Na5 Na2 47.34(3) 3_666 . ?
S3 Na5 Na2 75.96(4) 3_666 . ?
S1 Na5 Na2 46.94(3) . . ?
Na3 Na5 Na2 131.15(6) 3_666 . ?
Na5 Na5 Na2 99.87(5) 2_556 . ?
S3 Mg1 S5 110.97(4) . . ?
S3 Mg1 S2 163.37(4) . 3_656 ?
S5 Mg1 S2 85.46(3) . 3_656 ?
S3 Mg1 S1 88.90(3) . . ?
S5 Mg1 S1 77.80(3) . . ?
S2 Mg1 S1 97.40(3) 3_656 . ?
S3 Mg1 S6 76.83(3) . . ?
S5 Mg1 S6 99.83(3) . . ?
S2 Mg1 S6 98.46(3) 3_656 . ?
S1 Mg1 S6 163.72(4) . . ?
S3 Mg1 S6 88.49(3) . 3_656 ?
S5 Mg1 S6 160.20(4) . 3_656 ?
S2 Mg1 S6 75.31(3) 3_656 3_656 ?
S1 Mg1 S6 99.73(3) . 3_656 ?
S6 Mg1 S6 87.83(3) . 3_656 ?
S3 Mg1 Na1 132.48(4) . . ?
S5 Mg1 Na1 84.61(2) . . ?
S2 Mg1 Na1 48.79(3) 3_656 . ?
S1 Mg1 Na1 49.43(3) . . ?
S6 Mg1 Na1 146.80(4) . . ?
S6 Mg1 Na1 79.21(2) 3_656 . ?
S8 P1 S7 111.48(4) . . ?
S8 P1 S5 109.51(4) . . ?
S7 P1 S5 108.63(4) . . ?
S8 P1 S1 110.77(4) . . ?
S7 P1 S1 110.73(4) . . ?
S5 P1 S1 105.53(4) . . ?
S8 P1 Na3 158.60(4) . . ?
S7 P1 Na3 58.82(3) . . ?
S5 P1 Na3 91.89(3) . . ?
S1 P1 Na3 61.74(3) . . ?
S4 P2 S3 110.07(4) . . ?
S4 P2 S2 111.08(4) . . ?
S3 P2 S2 109.59(4) . . ?
S4 P2 S6 114.82(4) . . ?
S3 P2 S6 105.34(4) . . ?
S2 P2 S6 105.67(4) . . ?
P1 S1 Mg1 86.26(3) . . ?
P1 S1 Na1 84.77(3) . . ?
Mg1 S1 Na1 87.99(3) . . ?
P1 S1 Na2 102.81(3) . . ?
Mg1 S1 Na2 169.83(3) . . ?
Na1 S1 Na2 88.26(4) . . ?
P1 S1 Na3 81.28(4) . . ?
Mg1 S1 Na3 93.78(4) . . ?
Na1 S1 Na3 165.78(3) . . ?
Na2 S1 Na3 92.17(4) . . ?
P1 S1 Na5 170.00(4) . . ?
Mg1 S1 Na5 91.90(4) . . ?
Na1 S1 Na5 85.34(3) . . ?
Na2 S1 Na5 78.37(3) . . ?
Na3 S1 Na5 108.67(4) . . ?
P2 S2 Mg1 90.10(3) . 3_656 ?
P2 S2 Na1 102.24(3) . 3_656 ?
Mg1 S2 Na1 89.90(3) 3_656 3_656 ?
P2 S2 Na3 92.67(4) . 3_666 ?
Mg1 S2 Na3 100.41(4) 3_656 3_666 ?
Na1 S2 Na3 161.89(3) 3_656 3_666 ?
P2 S2 Na2 84.22(3) . 3_666 ?
Mg1 S2 Na2 168.59(4) 3_656 3_666 ?
Na1 S2 Na2 81.68(4) 3_656 3_666 ?
Na3 S2 Na2 89.76(4) 3_666 3_666 ?
P2 S2 Na4 167.77(4) . . ?
Mg1 S2 Na4 100.53(3) 3_656 . ?
Na1 S2 Na4 83.95(3) 3_656 . ?
Na3 S2 Na4 79.57(4) 3_666 . ?
Na2 S2 Na4 86.30(3) 3_666 . ?
P2 S3 Mg1 91.55(3) . . ?
P2 S3 Na3 91.27(4) . 3_666 ?
Mg1 S3 Na3 113.05(4) . 3_666 ?
P2 S3 Na5 86.89(4) . 3_666 ?
Mg1 S3 Na5 137.53(4) . 3_666 ?
Na3 S3 Na5 109.42(4) 3_666 3_666 ?
P2 S4 Na5 97.16(5) . 3_666 ?
P2 S4 Na2 88.90(3) . 3_666 ?
Na5 S4 Na2 86.46(5) 3_666 3_666 ?
P2 S4 Na4 134.20(4) . 2 ?
Na5 S4 Na4 128.42(5) 3_666 2 ?
Na2 S4 Na4 97.22(4) 3_666 2 ?
P2 S4 Na4 81.21(4) . 1_655 ?
Na5 S4 Na4 96.28(4) 3_666 1_655 ?
Na2 S4 Na4 169.99(4) 3_666 1_655 ?
Na4 S4 Na4 88.65(5) 2 1_655 ?
P1 S5 Mg1 88.79(3) . . ?
P1 S5 Na3 90.66(4) . 3_766 ?
Mg1 S5 Na3 137.88(4) . 3_766 ?
P1 S5 Na4 87.30(4) . 3_656 ?
Mg1 S5 Na4 108.76(4) . 3_656 ?
Na3 S5 Na4 113.27(4) 3_766 3_656 ?
P2 S6 Mg1 85.80(3) . . ?
P2 S6 Mg1 84.49(3) . 3_656 ?
Mg1 S6 Mg1 92.17(3) . 3_656 ?
P2 S6 Na4 85.53(4) . 1_655 ?
Mg1 S6 Na4 93.58(4) . 1_655 ?
Mg1 S6 Na4 168.08(4) 3_656 1_655 ?
P1 S7 Na5 96.98(5) . 1_655 ?
P1 S7 Na3 84.58(4) . . ?
Na5 S7 Na3 170.67(6) 1_655 . ?
P1 S7 Na3 92.95(4) . 3_766 ?
Na5 S7 Na3 81.67(5) 1_655 3_766 ?
Na3 S7 Na3 89.07(4) . 3_766 ?
P1 S7 Na4 141.42(4) . 3_666 ?
Na5 S7 Na4 99.24(5) 1_655 3_666 ?
Na3 S7 Na4 84.94(4) . 3_666 ?
Na3 S7 Na4 123.88(4) 3_766 3_666 ?
P1 S8 Na5 115.09(5) . 2_656 ?
P1 S8 Na1 89.15(3) . . ?
Na5 S8 Na1 99.11(5) 2_656 . ?
P1 S8 Na4 95.24(4) . 3_656 ?
Na5 S8 Na4 145.84(5) 2_656 3_656 ?
Na1 S8 Na4 96.56(4) . 3_656 ?

_refine_diff_density_max         0.924
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.075



