# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_A
_database_code_depnum_ccdc_archive 'CCDC 2127130'
loop_
_audit_author_name
_audit_author_address
'Bin-Wen Liu'
;Fujian Institute of Research on the Structure  of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-12-08 deposited with the CCDC.	2022-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            Rb4Zn3P4S13
_chemical_melting_point          ?
_chemical_formula_moiety         'P8 Rb4 S26 Zn6'
_chemical_formula_sum            'P8 Rb4 S26 Zn6'
_chemical_formula_weight         1815.42

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'
Zn Zn 0.2839 1.4301 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'

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

_cell_length_a                   9.5990(3)
_cell_length_b                   22.4402(6)
_cell_length_c                   10.5277(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2267.70(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5760
_cell_measurement_theta_min      1.8120
_cell_measurement_theta_max      29.1920

_exptl_crystal_description       bulk
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.659
_exptl_crystal_F_000             1728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.092
_exptl_absorpt_coefficient_mu    8.879
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.45963
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            6171
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.815
_diffrn_reflns_theta_max         25.499
_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 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2118
_reflns_number_gt                2051
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.747
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0991P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2118
_refine_ls_number_parameters     102
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.1162
_refine_ls_wR_factor_gt          0.1142
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.003

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 0.76871(14) 0.000000 0.000000 0.0138(3) Uani 1 2 d S T P . .
Rb2 Rb 0.000000 0.70980(6) 0.250000 0.0206(4) Uani 1 2 d S T P . .
Zn1 Zn 0.21653(12) 0.41522(5) 0.38129(11) 0.0090(3) Uani 1 1 d . . . . .
Zn2 Zn 0.000000 0.19103(7) 0.250000 0.0099(4) Uani 1 2 d S T P . .
P1 P 0.1586(3) 0.06482(11) 0.1776(2) 0.0070(5) Uani 1 1 d . . . . .
P2 P 0.0695(3) 0.33057(10) 0.1615(2) 0.0079(5) Uani 1 1 d . . . . .
S1 S 0.0072(3) 0.39659(9) 0.0425(2) 0.0108(5) Uani 1 1 d . . . . .
S2 S 0.000000 0.00699(14) 0.250000 0.0079(7) Uani 1 2 d S T P . .
S3 S 0.2672(3) 0.34413(11) 0.2237(2) 0.0141(6) Uani 1 1 d . . . . .
S4 S 0.1932(3) 0.13209(10) 0.3021(2) 0.0088(5) Uani 1 1 d . . . . .
S5 S 0.0869(2) 0.09211(11) 0.0063(2) 0.0094(5) Uani 1 1 d . . . . .
S6 S 0.3321(2) 0.01406(10) 0.1831(2) 0.0093(5) Uani 1 1 d . . . . .
S7 S 0.0446(3) 0.25100(10) 0.0744(2) 0.0158(6) 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
Rb1 S2 3.4468(9) 1_655 ?
Rb1 S2 3.4468(9) 2_654 ?
Rb1 S1 3.448(3) 5_545 ?
Rb1 S1 3.448(3) 8 ?
Rb1 S6 3.488(3) 2_654 ?
Rb1 S6 3.488(3) 3_655 ?
Rb1 S4 3.642(2) 3_655 ?
Rb1 S4 3.642(2) 2_654 ?
Rb1 S5 3.689(3) 1_655 ?
Rb1 S5 3.689(3) 4_655 ?
Rb1 P1 3.758(3) 3_655 ?
Rb1 P1 3.758(3) 2_654 ?
Rb2 S4 3.466(3) 5_455 ?
Rb2 S4 3.466(3) 7 ?
Rb2 S7 3.553(3) 2_565 ?
Rb2 S7 3.553(3) 4_565 ?
Rb2 S3 3.762(3) 7 ?
Rb2 S3 3.762(3) 5_455 ?
Rb2 S1 3.897(3) 4_565 ?
Rb2 S1 3.897(3) 2_565 ?
Zn1 S5 2.306(3) 6 ?
Zn1 S1 2.331(3) 3 ?
Zn1 S3 2.353(3) . ?
Zn1 S6 2.366(3) 7 ?
Zn2 S7 2.326(3) 3 ?
Zn2 S7 2.326(3) . ?
Zn2 S4 2.343(2) . ?
Zn2 S4 2.343(2) 3 ?
P1 S6 2.018(4) . ?
P1 S5 2.026(4) . ?
P1 S4 2.026(3) . ?
P1 S2 2.141(3) . ?
P2 S7 2.022(3) . ?
P2 S1 2.030(3) . ?
P2 S3 2.030(4) . ?
P2 P2 2.292(5) 3 ?

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 Rb1 S2 99.80(4) 1_655 2_654 ?
S2 Rb1 S1 113.61(6) 1_655 5_545 ?
S2 Rb1 S1 122.51(6) 2_654 5_545 ?
S2 Rb1 S1 122.51(6) 1_655 8 ?
S2 Rb1 S1 113.61(6) 2_654 8 ?
S1 Rb1 S1 86.55(9) 5_545 8 ?
S2 Rb1 S6 155.95(6) 1_655 2_654 ?
S2 Rb1 S6 56.24(4) 2_654 2_654 ?
S1 Rb1 S6 82.02(6) 5_545 2_654 ?
S1 Rb1 S6 74.62(6) 8 2_654 ?
S2 Rb1 S6 56.24(4) 1_655 3_655 ?
S2 Rb1 S6 155.95(6) 2_654 3_655 ?
S1 Rb1 S6 74.62(6) 5_545 3_655 ?
S1 Rb1 S6 82.02(6) 8 3_655 ?
S6 Rb1 S6 147.79(9) 2_654 3_655 ?
S2 Rb1 S4 57.41(6) 1_655 3_655 ?
S2 Rb1 S4 114.16(7) 2_654 3_655 ?
S1 Rb1 S4 123.14(6) 5_545 3_655 ?
S1 Rb1 S4 66.39(6) 8 3_655 ?
S6 Rb1 S4 130.45(6) 2_654 3_655 ?
S6 Rb1 S4 53.62(6) 3_655 3_655 ?
S2 Rb1 S4 114.16(7) 1_655 2_654 ?
S2 Rb1 S4 57.41(6) 2_654 2_654 ?
S1 Rb1 S4 66.39(6) 5_545 2_654 ?
S1 Rb1 S4 123.14(6) 8 2_654 ?
S6 Rb1 S4 53.62(6) 2_654 2_654 ?
S6 Rb1 S4 130.45(6) 3_655 2_654 ?
S4 Rb1 S4 168.48(9) 3_655 2_654 ?
S2 Rb1 S5 55.07(5) 1_655 1_655 ?
S2 Rb1 S5 60.39(5) 2_654 1_655 ?
S1 Rb1 S5 167.89(6) 5_545 1_655 ?
S1 Rb1 S5 103.18(5) 8 1_655 ?
S6 Rb1 S5 107.31(6) 2_654 1_655 ?
S6 Rb1 S5 99.31(6) 3_655 1_655 ?
S4 Rb1 S5 56.67(6) 3_655 1_655 ?
S4 Rb1 S5 112.54(6) 2_654 1_655 ?
S2 Rb1 S5 60.39(5) 1_655 4_655 ?
S2 Rb1 S5 55.07(5) 2_654 4_655 ?
S1 Rb1 S5 103.18(5) 5_545 4_655 ?
S1 Rb1 S5 167.89(6) 8 4_655 ?
S6 Rb1 S5 99.31(6) 2_654 4_655 ?
S6 Rb1 S5 107.31(6) 3_655 4_655 ?
S4 Rb1 S5 112.54(6) 3_655 4_655 ?
S4 Rb1 S5 56.67(6) 2_654 4_655 ?
S5 Rb1 S5 68.20(8) 1_655 4_655 ?
S2 Rb1 P1 34.23(5) 1_655 3_655 ?
S2 Rb1 P1 126.00(6) 2_654 3_655 ?
S1 Rb1 P1 106.17(6) 5_545 3_655 ?
S1 Rb1 P1 89.53(6) 8 3_655 ?
S6 Rb1 P1 161.87(5) 2_654 3_655 ?
S6 Rb1 P1 32.07(6) 3_655 3_655 ?
S4 Rb1 P1 31.74(5) 3_655 3_655 ?
S4 Rb1 P1 144.41(6) 2_654 3_655 ?
S5 Rb1 P1 67.24(6) 1_655 3_655 ?
S5 Rb1 P1 94.56(6) 4_655 3_655 ?
S2 Rb1 P1 126.00(6) 1_655 2_654 ?
S2 Rb1 P1 34.23(5) 2_654 2_654 ?
S1 Rb1 P1 89.53(6) 5_545 2_654 ?
S1 Rb1 P1 106.17(6) 8 2_654 ?
S6 Rb1 P1 32.07(6) 2_654 2_654 ?
S6 Rb1 P1 161.87(5) 3_655 2_654 ?
S4 Rb1 P1 144.41(6) 3_655 2_654 ?
S4 Rb1 P1 31.74(5) 2_654 2_654 ?
S5 Rb1 P1 94.56(6) 1_655 2_654 ?
S5 Rb1 P1 67.24(6) 4_655 2_654 ?
P1 Rb1 P1 158.61(8) 3_655 2_654 ?
S4 Rb2 S4 119.58(8) 5_455 7 ?
S4 Rb2 S7 82.54(6) 5_455 2_565 ?
S4 Rb2 S7 112.27(6) 7 2_565 ?
S4 Rb2 S7 112.27(6) 5_455 4_565 ?
S4 Rb2 S7 82.54(6) 7 4_565 ?
S7 Rb2 S7 151.33(8) 2_565 4_565 ?
S4 Rb2 S3 153.64(6) 5_455 7 ?
S4 Rb2 S3 84.84(6) 7 7 ?
S7 Rb2 S3 78.60(6) 2_565 7 ?
S7 Rb2 S3 78.52(6) 4_565 7 ?
S4 Rb2 S3 84.84(6) 5_455 5_455 ?
S4 Rb2 S3 153.64(6) 7 5_455 ?
S7 Rb2 S3 78.52(6) 2_565 5_455 ?
S7 Rb2 S3 78.60(6) 4_565 5_455 ?
S3 Rb2 S3 73.52(8) 7 5_455 ?
S4 Rb2 S1 80.32(6) 5_455 4_565 ?
S4 Rb2 S1 63.36(6) 7 4_565 ?
S7 Rb2 S1 155.98(6) 2_565 4_565 ?
S7 Rb2 S1 52.40(5) 4_565 4_565 ?
S3 Rb2 S1 122.58(5) 7 4_565 ?
S3 Rb2 S1 116.30(5) 5_455 4_565 ?
S4 Rb2 S1 63.36(6) 5_455 2_565 ?
S4 Rb2 S1 80.32(6) 7 2_565 ?
S7 Rb2 S1 52.40(5) 2_565 2_565 ?
S7 Rb2 S1 155.98(6) 4_565 2_565 ?
S3 Rb2 S1 116.30(5) 7 2_565 ?
S3 Rb2 S1 122.58(5) 5_455 2_565 ?
S1 Rb2 S1 104.44(7) 4_565 2_565 ?
S5 Zn1 S1 123.00(10) 6 3 ?
S5 Zn1 S3 100.66(10) 6 . ?
S1 Zn1 S3 108.16(9) 3 . ?
S5 Zn1 S6 113.06(10) 6 7 ?
S1 Zn1 S6 94.87(9) 3 7 ?
S3 Zn1 S6 118.33(10) . 7 ?
S7 Zn2 S7 109.31(13) 3 . ?
S7 Zn2 S4 106.64(9) 3 . ?
S7 Zn2 S4 111.52(9) . . ?
S7 Zn2 S4 111.52(9) 3 3 ?
S7 Zn2 S4 106.64(9) . 3 ?
S4 Zn2 S4 111.27(13) . 3 ?
S6 P1 S5 118.45(15) . . ?
S6 P1 S4 105.49(14) . . ?
S5 P1 S4 113.97(15) . . ?
S6 P1 S2 103.57(14) . . ?
S5 P1 S2 104.97(13) . . ?
S4 P1 S2 109.75(14) . . ?
S6 P1 Rb1 66.60(10) . 2_655 ?
S5 P1 Rb1 169.87(13) . 2_655 ?
S4 P1 Rb1 70.98(10) . 2_655 ?
S2 P1 Rb1 64.91(6) . 2_655 ?
S7 P2 S1 109.25(15) . . ?
S7 P2 S3 112.90(15) . . ?
S1 P2 S3 111.40(15) . . ?
S7 P2 P2 107.45(12) . 3 ?
S1 P2 P2 109.28(14) . 3 ?
S3 P2 P2 106.41(17) . 3 ?
P2 S1 Zn1 100.94(13) . 3 ?
P2 S1 Rb1 110.90(12) . 5_455 ?
Zn1 S1 Rb1 126.50(8) 3 5_455 ?
P2 S1 Rb2 92.63(10) . 2_564 ?
Zn1 S1 Rb2 111.44(9) 3 2_564 ?
Rb1 S1 Rb2 108.83(7) 5_455 2_564 ?
P1 S2 P1 105.38(18) . 3 ?
P1 S2 Rb1 102.36(8) . 1_455 ?
P1 S2 Rb1 80.86(7) 3 1_455 ?
P1 S2 Rb1 80.86(7) . 2_655 ?
P1 S2 Rb1 102.36(8) 3 2_655 ?
Rb1 S2 Rb1 174.78(10) 1_455 2_655 ?
P2 S3 Zn1 97.79(12) . . ?
P2 S3 Rb2 117.32(11) . 5_545 ?
Zn1 S3 Rb2 127.88(10) . 5_545 ?
P1 S4 Zn2 98.03(12) . . ?
P1 S4 Rb2 114.31(12) . 5_545 ?
Zn2 S4 Rb2 110.58(9) . 5_545 ?
P1 S4 Rb1 77.29(10) . 2_655 ?
Zn2 S4 Rb1 132.28(10) . 2_655 ?
Rb2 S4 Rb1 114.51(7) 5_545 2_655 ?
P1 S5 Zn1 102.04(12) . 6_554 ?
P1 S5 Rb1 97.36(11) . 1_455 ?
Zn1 S5 Rb1 128.85(9) 6_554 1_455 ?
P1 S6 Zn1 110.99(13) . 7_545 ?
P1 S6 Rb1 81.33(10) . 2_655 ?
Zn1 S6 Rb1 97.72(8) 7_545 2_655 ?
P2 S7 Zn2 99.92(12) . . ?
P2 S7 Rb2 103.40(11) . 2_564 ?
Zn2 S7 Rb2 152.25(10) . 2_564 ?

_refine_diff_density_max         0.482
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.110



####################################################################### 
# 
# 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_Cs2Zn3P4S13
_database_code_depnum_ccdc_archive 'CCDC 2127131'
loop_
_audit_author_name
_audit_author_address
'Bin-Wen Liu'
;Fujian Institute of Research on the Structure  of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-12-08 deposited with the CCDC.	2022-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            Cs4Zn3P4S13
_chemical_melting_point          ?
_chemical_formula_moiety         'Cl0 Cs4 Mg0 P8 S26 Zn6'
_chemical_formula_sum            'Cl0 Cs4 Mg0 P8 S26 Zn6'
_chemical_formula_weight         2005.18

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'
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'
Cl Cl 0.1484 0.1585 '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'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'

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

_cell_length_a                   9.6749(3)
_cell_length_b                   22.5964(8)
_cell_length_c                   10.7493(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2349.99(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4346
_cell_measurement_theta_min      1.8090
_cell_measurement_theta_max      29.1580

_exptl_crystal_description       bulk
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.834
_exptl_crystal_F_000             1872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.095
_exptl_absorpt_coefficient_mu    7.506
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84230
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            4629
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_av_R_equivalents  0.0166
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.802
_diffrn_reflns_theta_max         25.495
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2074
_reflns_number_gt                2025
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.750
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0454P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2074
_refine_ls_number_parameters     102
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0224
_refine_ls_wR_factor_ref         0.0590
_refine_ls_wR_factor_gt          0.0583
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_restrained_S_all      0.975
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.006

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
Cs1 Cs 0.76362(6) 0.000000 0.000000 0.02845(16) Uani 1 2 d S T P . .
Cs2 Cs 0.000000 0.71560(3) 0.250000 0.0459(2) Uani 1 2 d S T P . .
Zn1 Zn 0.000000 0.19152(4) 0.250000 0.0238(2) Uani 1 2 d S T P . .
Zn2 Zn 0.21878(7) 0.41646(3) 0.38326(6) 0.02158(18) Uani 1 1 d . . . . .
P1 P 0.06873(17) 0.33188(7) 0.16340(13) 0.0184(3) Uani 1 1 d . . . . .
P2 P 0.15689(15) 0.06565(6) 0.17592(12) 0.0147(3) Uani 1 1 d . . . . .
S1 S 0.000000 0.00845(9) 0.250000 0.0168(4) Uani 1 2 d S T P . .
S2 S 0.08739(14) 0.09287(7) 0.00776(13) 0.0221(3) Uani 1 1 d . . . . .
S3 S 0.00156(19) 0.39479(7) 0.04342(15) 0.0263(3) Uani 1 1 d . . . . .
S4 S 0.19065(16) 0.13185(7) 0.29818(13) 0.0213(3) Uani 1 1 d . . . . .
S5 S 0.32883(15) 0.01552(6) 0.17793(13) 0.0196(3) Uani 1 1 d . . . . .
S6 S 0.26412(17) 0.34897(9) 0.22145(14) 0.0329(4) Uani 1 1 d . . . . .
S7 S 0.0518(3) 0.25194(7) 0.08167(14) 0.0405(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1 S3 3.5069(17) 5_545 ?
Cs1 S3 3.5069(17) 8 ?
Cs1 S1 3.5339(4) 1_655 ?
Cs1 S1 3.5339(4) 2_654 ?
Cs1 S5 3.5928(14) 2_654 ?
Cs1 S5 3.5928(14) 3_655 ?
Cs1 S4 3.7120(15) 3_655 ?
Cs1 S4 3.7120(15) 2_654 ?
Cs1 S2 3.7713(16) 1_655 ?
Cs1 S2 3.7713(16) 4_655 ?
Cs1 P2 3.8636(14) 3_655 ?
Cs1 P2 3.8636(14) 2_654 ?
Cs2 S4 3.5788(16) 5_455 ?
Cs2 S4 3.5788(16) 7 ?
Cs2 S7 3.6742(16) 2_565 ?
Cs2 S7 3.6742(16) 4_565 ?
Cs2 S6 3.7925(18) 7 ?
Cs2 S6 3.7925(18) 5_455 ?
Cs2 S3 4.0213(17) 4_565 ?
Cs2 S3 4.0213(17) 2_565 ?
Zn1 S7 2.3214(17) 3 ?
Zn1 S7 2.3214(17) . ?
Zn1 S4 2.3427(16) 3 ?
Zn1 S4 2.3427(16) . ?
Zn2 S2 2.3135(15) 6 ?
Zn2 S3 2.3249(19) 3 ?
Zn2 S6 2.3545(17) . ?
Zn2 S5 2.3780(16) 7 ?
P1 S7 2.015(2) . ?
P1 S3 2.026(2) . ?
P1 S6 2.028(2) . ?
P1 P1 2.288(3) 3 ?
P2 S5 2.013(2) . ?
P2 S4 2.018(2) . ?
P2 S2 2.0243(19) . ?
P2 S1 2.1468(18) . ?

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 Cs1 S3 87.40(5) 5_545 8 ?
S3 Cs1 S1 113.78(3) 5_545 1_655 ?
S3 Cs1 S1 122.17(4) 8 1_655 ?
S3 Cs1 S1 122.17(4) 5_545 2_654 ?
S3 Cs1 S1 113.78(3) 8 2_654 ?
S1 Cs1 S1 99.346(14) 1_655 2_654 ?
S3 Cs1 S5 83.23(4) 5_545 2_654 ?
S3 Cs1 S5 75.99(4) 8 2_654 ?
S1 Cs1 S5 154.04(3) 1_655 2_654 ?
S1 Cs1 S5 54.77(2) 2_654 2_654 ?
S3 Cs1 S5 75.99(4) 5_545 3_655 ?
S3 Cs1 S5 83.23(4) 8 3_655 ?
S1 Cs1 S5 54.77(2) 1_655 3_655 ?
S1 Cs1 S5 154.04(3) 2_654 3_655 ?
S5 Cs1 S5 151.17(5) 2_654 3_655 ?
S3 Cs1 S4 123.54(4) 5_545 3_655 ?
S3 Cs1 S4 67.66(4) 8 3_655 ?
S1 Cs1 S4 55.60(4) 1_655 3_655 ?
S1 Cs1 S4 114.25(4) 2_654 3_655 ?
S5 Cs1 S4 132.16(3) 2_654 3_655 ?
S5 Cs1 S4 52.28(3) 3_655 3_655 ?
S3 Cs1 S4 67.66(4) 5_545 2_654 ?
S3 Cs1 S4 123.54(4) 8 2_654 ?
S1 Cs1 S4 114.25(4) 1_655 2_654 ?
S1 Cs1 S4 55.60(4) 2_654 2_654 ?
S5 Cs1 S4 52.28(3) 2_654 2_654 ?
S5 Cs1 S4 132.16(3) 3_655 2_654 ?
S4 Cs1 S4 166.31(5) 3_655 2_654 ?
S3 Cs1 S2 167.11(3) 5_545 1_655 ?
S3 Cs1 S2 103.08(4) 8 1_655 ?
S1 Cs1 S2 54.24(3) 1_655 1_655 ?
S1 Cs1 S2 60.62(3) 2_654 1_655 ?
S5 Cs1 S2 106.40(3) 2_654 1_655 ?
S5 Cs1 S2 97.54(3) 3_655 1_655 ?
S4 Cs1 S2 56.04(3) 3_655 1_655 ?
S4 Cs1 S2 111.13(3) 2_654 1_655 ?
S3 Cs1 S2 103.08(3) 5_545 4_655 ?
S3 Cs1 S2 167.11(3) 8 4_655 ?
S1 Cs1 S2 60.62(3) 1_655 4_655 ?
S1 Cs1 S2 54.24(3) 2_654 4_655 ?
S5 Cs1 S2 97.54(3) 2_654 4_655 ?
S5 Cs1 S2 106.40(3) 3_655 4_655 ?
S4 Cs1 S2 111.13(3) 3_655 4_655 ?
S4 Cs1 S2 56.04(3) 2_654 4_655 ?
S2 Cs1 S2 67.68(5) 1_655 4_655 ?
S3 Cs1 P2 106.51(3) 5_545 3_655 ?
S3 Cs1 P2 90.21(3) 8 3_655 ?
S1 Cs1 P2 33.36(3) 1_655 3_655 ?
S1 Cs1 P2 125.28(3) 2_654 3_655 ?
S5 Cs1 P2 162.91(3) 2_654 3_655 ?
S5 Cs1 P2 31.05(3) 3_655 3_655 ?
S4 Cs1 P2 30.81(3) 3_655 3_655 ?
S4 Cs1 P2 144.23(3) 2_654 3_655 ?
S2 Cs1 P2 66.49(3) 1_655 3_655 ?
S2 Cs1 P2 93.91(3) 4_655 3_655 ?
S3 Cs1 P2 90.21(3) 5_545 2_654 ?
S3 Cs1 P2 106.51(3) 8 2_654 ?
S1 Cs1 P2 125.28(3) 1_655 2_654 ?
S1 Cs1 P2 33.36(3) 2_654 2_654 ?
S5 Cs1 P2 31.05(3) 2_654 2_654 ?
S5 Cs1 P2 162.91(3) 3_655 2_654 ?
S4 Cs1 P2 144.23(3) 3_655 2_654 ?
S4 Cs1 P2 30.81(3) 2_654 2_654 ?
S2 Cs1 P2 93.91(3) 1_655 2_654 ?
S2 Cs1 P2 66.49(3) 4_655 2_654 ?
P2 Cs1 P2 157.04(5) 3_655 2_654 ?
S4 Cs2 S4 116.15(5) 5_455 7 ?
S4 Cs2 S7 81.44(4) 5_455 2_565 ?
S4 Cs2 S7 111.10(4) 7 2_565 ?
S4 Cs2 S7 111.10(4) 5_455 4_565 ?
S4 Cs2 S7 81.44(4) 7 4_565 ?
S7 Cs2 S7 156.97(5) 2_565 4_565 ?
S4 Cs2 S6 155.74(4) 5_455 7 ?
S4 Cs2 S6 85.91(4) 7 7 ?
S7 Cs2 S6 81.08(4) 2_565 7 ?
S7 Cs2 S6 80.67(4) 4_565 7 ?
S4 Cs2 S6 85.91(4) 5_455 5_455 ?
S4 Cs2 S6 155.74(4) 7 5_455 ?
S7 Cs2 S6 80.67(4) 2_565 5_455 ?
S7 Cs2 S6 81.08(4) 4_565 5_455 ?
S6 Cs2 S6 74.77(6) 7 5_455 ?
S4 Cs2 S3 77.80(4) 5_455 4_565 ?
S4 Cs2 S3 63.60(3) 7 4_565 ?
S7 Cs2 S3 152.30(4) 2_565 4_565 ?
S7 Cs2 S3 50.37(3) 4_565 4_565 ?
S6 Cs2 S3 123.65(3) 7 4_565 ?
S6 Cs2 S3 115.57(3) 5_455 4_565 ?
S4 Cs2 S3 63.60(3) 5_455 2_565 ?
S4 Cs2 S3 77.80(3) 7 2_565 ?
S7 Cs2 S3 50.37(3) 2_565 2_565 ?
S7 Cs2 S3 152.30(4) 4_565 2_565 ?
S6 Cs2 S3 115.57(3) 7 2_565 ?
S6 Cs2 S3 123.65(3) 5_455 2_565 ?
S3 Cs2 S3 103.32(4) 4_565 2_565 ?
S7 Zn1 S7 107.95(9) 3 . ?
S7 Zn1 S4 109.93(7) 3 3 ?
S7 Zn1 S4 109.64(6) . 3 ?
S7 Zn1 S4 109.64(6) 3 . ?
S7 Zn1 S4 109.93(7) . . ?
S4 Zn1 S4 109.72(8) 3 . ?
S2 Zn2 S3 121.87(6) 6 3 ?
S2 Zn2 S6 102.55(6) 6 . ?
S3 Zn2 S6 106.55(6) 3 . ?
S2 Zn2 S5 113.75(6) 6 7 ?
S3 Zn2 S5 96.57(6) 3 7 ?
S6 Zn2 S5 116.19(6) . 7 ?
S7 P1 S3 108.98(10) . . ?
S7 P1 S6 112.38(11) . . ?
S3 P1 S6 111.17(10) . . ?
S7 P1 P1 107.90(8) . 3 ?
S3 P1 P1 109.36(9) . 3 ?
S6 P1 P1 106.95(10) . 3 ?
S5 P2 S4 106.05(9) . . ?
S5 P2 S2 117.07(9) . . ?
S4 P2 S2 114.21(9) . . ?
S5 P2 S1 103.98(9) . . ?
S4 P2 S1 108.62(8) . . ?
S2 P2 S1 106.22(8) . . ?
S5 P2 Cs1 67.03(5) . 2_655 ?
S4 P2 Cs1 70.44(6) . 2_655 ?
S2 P2 Cs1 171.08(8) . 2_655 ?
S1 P2 Cs1 64.86(3) . 2_655 ?
P2 S1 P2 105.96(11) . 3 ?
P2 S1 Cs1 102.01(4) . 1_455 ?
P2 S1 Cs1 81.78(4) 3 1_455 ?
P2 S1 Cs1 81.78(4) . 2_655 ?
P2 S1 Cs1 102.01(4) 3 2_655 ?
Cs1 S1 Cs1 173.81(6) 1_455 2_655 ?
P2 S2 Zn2 102.69(7) . 6_554 ?
P2 S2 Cs1 97.27(6) . 1_455 ?
Zn2 S2 Cs1 127.58(6) 6_554 1_455 ?
P1 S3 Zn2 103.06(8) . 3 ?
P1 S3 Cs1 109.17(8) . 5_455 ?
Zn2 S3 Cs1 124.42(6) 3 5_455 ?
P1 S3 Cs2 93.74(6) . 2_564 ?
Zn2 S3 Cs2 113.14(6) 3 2_564 ?
Cs1 S3 Cs2 108.59(4) 5_455 2_564 ?
P2 S4 Zn1 98.93(7) . . ?
P2 S4 Cs2 115.67(7) . 5_545 ?
Zn1 S4 Cs2 108.79(5) . 5_545 ?
P2 S4 Cs1 78.75(6) . 2_655 ?
Zn1 S4 Cs1 133.24(6) . 2_655 ?
Cs2 S4 Cs1 114.16(4) 5_545 2_655 ?
P2 S5 Zn2 111.51(8) . 7_545 ?
P2 S5 Cs1 81.92(6) . 2_655 ?
Zn2 S5 Cs1 97.27(5) 7_545 2_655 ?
P1 S6 Zn2 100.19(8) . . ?
P1 S6 Cs2 115.76(8) . 5_545 ?
Zn2 S6 Cs2 124.54(6) . 5_545 ?
P1 S6 Cs1 88.80(7) . 5_455 ?
Zn2 S6 Cs1 83.75(5) . 5_455 ?
Cs2 S6 Cs1 134.32(4) 5_545 5_455 ?
P1 S7 Zn1 101.82(8) . . ?
P1 S7 Cs2 104.79(7) . 2_564 ?
Zn1 S7 Cs2 147.60(8) . 2_564 ?

_refine_diff_density_max         0.452
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.126



