# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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 1971731'
loop_
_audit_author_name
_audit_author_address
'Liu hongming'
;Wuhan University
China
;
_audit_update_record             
;
2019-12-13 deposited with the CCDC.	2021-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ag2 Bi2 I4 O20 S2'
_chemical_formula_weight         1525.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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'

_cell_length_a                   5.5189(4)
_cell_length_b                   6.9129(4)
_cell_length_c                   11.8527(8)
_cell_angle_alpha                90.5980(10)
_cell_angle_beta                 92.1510(10)
_cell_angle_gamma                109.8950(10)
_cell_volume                     424.78(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4886
_cell_measurement_theta_min      3.13
_cell_measurement_theta_max      27.55

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.963
_exptl_crystal_F_000             664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    30.546
_shelx_estimated_absorpt_T_min   0.580
_shelx_estimated_absorpt_T_max   0.580
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.543
_exptl_absorpt_correction_T_max  0.548
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5137
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.720
_diffrn_reflns_theta_max         27.551
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3680
_reflns_number_gt                3676
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.987
_reflns_Friedel_fraction_full    0.999

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component 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)+(0.0733P)²+1.3986P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0337(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.095(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3680
_refine_ls_number_parameters     273
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0905
_refine_ls_wR_factor_gt          0.0905
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.061
_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
Ag1 Ag 0.1836(3) 0.0304(2) 0.93162(15) 0.0183(4) Uani 1 1 d . . . . .
Ag2 Ag 0.5926(3) 0.8511(3) 0.73212(15) 0.0185(4) Uani 1 1 d . . . . .
Bi1 Bi 0.00350(9) 0.59077(8) 0.49392(5) 0.0091(2) Uani 1 1 d . . . . .
Bi2 Bi 0.48855(10) 0.62473(8) 0.04637(5) 0.0085(2) Uani 1 1 d . . . . .
I1 I 0.2542(2) 0.20276(18) 0.65829(10) 0.0086(3) Uani 1 1 d . . . . .
I2 I -0.0572(2) 0.53485(18) 0.81227(9) 0.0072(3) Uani 1 1 d . . . . .
I3 I -0.2063(2) 0.22847(17) 0.09147(9) 0.0071(3) Uani 1 1 d . . . . .
I4 I 0.6566(2) 0.98834(17) 0.44563(9) 0.0065(3) Uani 1 1 d . . . . .
O1 O 0.253(3) 0.465(2) 0.6458(13) 0.020(3) Uani 1 1 d . . . . .
O2 O 0.004(3) 0.114(2) 0.7577(12) 0.017(3) Uani 1 1 d . . . . .
O3 O 0.511(3) 0.233(2) 0.7603(13) 0.021(3) Uani 1 1 d . . . . .
O4 O -0.097(3) 0.657(2) 0.6810(11) 0.018(3) Uani 1 1 d . . . . .
O5 O 0.259(3) 0.714(2) 0.8626(11) 0.014(3) Uani 1 1 d . . . . .
O6 O -0.238(3) 0.664(2) 0.8906(11) 0.013(3) Uani 1 1 d . . . . .
O7 O 0.056(2) 0.379(2) 0.0042(12) 0.015(3) Uani 1 1 d . . . . .
O8 O -0.465(2) 0.3051(19) 0.0257(11) 0.010(2) Uani 1 1 d . . . . .
O9 O -0.273(3) -0.005(2) 0.0084(12) 0.013(2) Uani 1 1 d . . . . .
O10 O 0.397(2) 0.847(2) 0.5385(11) 0.009(2) Uani 1 1 d . U . . .
O11 O 0.906(2) 0.910(2) 0.5093(11) 0.011(2) Uani 1 1 d . U . . .
O12 O 0.730(2) 1.226(2) 0.5279(11) 0.013(3) Uani 1 1 d . U . . .
O13 O 0.169(3) 0.338(2) 0.3969(12) 0.016(3) Uani 1 1 d . . . . .
O14 O 0.598(3) 0.586(2) 0.3804(12) 0.019(3) Uani 1 1 d . . . . .
O15 O 0.312(2) 0.464(2) 0.2135(11) 0.011(2) Uani 1 1 d . U . . .
O16 O 0.501(3) 0.238(2) 0.3076(12) 0.017(3) Uani 1 1 d . . . . .
O17 O 0.156(2) 0.764(2) 0.3209(11) 0.011(2) Uani 1 1 d . U . . .
O18 O 0.271(2) 0.875(2) 0.1324(11) 0.013(3) Uani 1 1 d . . . . .
O19 O -0.145(2) 0.630(2) 0.1599(11) 0.013(3) Uani 1 1 d . U . . .
O20 O -0.052(3) 0.976(2) 0.2276(12) 0.017(3) Uani 1 1 d . . . . .
S1 S 0.3970(8) 0.4039(7) 0.3244(4) 0.0072(9) Uani 1 1 d . . . . .
S2 S 0.0594(8) 0.8163(7) 0.2110(4) 0.0074(8) Uani 1 1 d . U . . .


_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
Ag1 O2 2.415(14) . ?
Ag1 O8 2.430(13) 1_656 ?
Ag1 O5 2.498(15) 1_545 ?
Ag2 O2 2.381(14) 1_665 ?
Ag2 O5 2.397(13) . ?
Ag2 O10 2.495(13) . ?
Ag2 O4 2.593(13) 1_655 ?
Bi1 O10 2.325(13) . ?
Bi1 O4 2.383(13) . ?
Bi1 O17 2.417(13) . ?
Bi1 O11 2.446(13) 1_455 ?
Bi1 O12 2.504(14) 1_445 ?
Bi1 O13 2.515(15) . ?
Bi1 O14 2.560(14) 1_455 ?
Bi1 O1 2.561(14) . ?
Bi2 O8 2.322(13) 1_655 ?
Bi2 O15 2.357(13) . ?
Bi2 O19 2.377(13) 1_655 ?
Bi2 O6 2.389(12) 1_654 ?
Bi2 O7 2.442(14) . ?
Bi2 O9 2.503(13) 1_665 ?
Bi2 O18 2.638(14) . ?
Bi2 O5 2.662(13) 1_554 ?
I1 O3 1.784(14) . ?
I1 O2 1.799(13) . ?
I1 O1 1.821(15) . ?
I2 O6 1.818(12) . ?
I2 O4 1.820(13) . ?
I2 O5 1.834(14) . ?
I3 O9 1.801(14) . ?
I3 O7 1.833(13) . ?
I3 O8 1.833(11) . ?
I4 O11 1.790(12) . ?
I4 O12 1.816(14) . ?
I4 O10 1.846(12) . ?
O2 Ag2 2.381(14) 1_445 ?
O4 Ag2 2.593(13) 1_455 ?
O5 Ag1 2.498(15) 1_565 ?
O5 Bi2 2.662(13) 1_556 ?
O6 Bi2 2.389(12) 1_456 ?
O8 Bi2 2.322(13) 1_455 ?
O8 Ag1 2.430(12) 1_454 ?
O9 Bi2 2.503(13) 1_445 ?
O11 Bi1 2.446(13) 1_655 ?
O12 Bi1 2.504(14) 1_665 ?
O13 S1 1.495(13) . ?
O14 S1 1.492(15) . ?
O14 Bi1 2.560(14) 1_655 ?
O15 S1 1.490(13) . ?
O16 S1 1.461(14) . ?
O17 S2 1.485(13) . ?
O18 S2 1.470(13) . ?
O19 S2 1.498(13) . ?
O19 Bi2 2.377(13) 1_455 ?
O20 S2 1.451(14) . ?

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
O2 Ag1 O8 116.8(5) . 1_656 ?
O2 Ag1 O5 98.1(5) . 1_545 ?
O8 Ag1 O5 119.6(4) 1_656 1_545 ?
O2 Ag2 O5 130.5(5) 1_665 . ?
O2 Ag2 O10 112.3(5) 1_665 . ?
O5 Ag2 O10 109.7(4) . . ?
O2 Ag2 O4 77.9(5) 1_665 1_655 ?
O5 Ag2 O4 121.4(5) . 1_655 ?
O10 Ag2 O4 97.1(4) . 1_655 ?
O10 Bi1 O4 84.2(5) . . ?
O10 Bi1 O17 72.9(4) . . ?
O4 Bi1 O17 141.5(5) . . ?
O10 Bi1 O11 74.7(4) . 1_455 ?
O4 Bi1 O11 67.7(5) . 1_455 ?
O17 Bi1 O11 76.4(4) . 1_455 ?
O10 Bi1 O12 144.7(4) . 1_445 ?
O4 Bi1 O12 85.0(5) . 1_445 ?
O17 Bi1 O12 130.9(4) . 1_445 ?
O11 Bi1 O12 130.6(4) 1_455 1_445 ?
O10 Bi1 O13 98.6(5) . . ?
O4 Bi1 O13 137.0(5) . . ?
O17 Bi1 O13 78.1(4) . . ?
O11 Bi1 O13 154.5(4) 1_455 . ?
O12 Bi1 O13 68.1(4) 1_445 . ?
O10 Bi1 O14 133.3(5) . 1_455 ?
O4 Bi1 O14 101.8(5) . 1_455 ?
O17 Bi1 O14 74.7(4) . 1_455 ?
O11 Bi1 O14 65.7(4) 1_455 1_455 ?
O12 Bi1 O14 81.9(5) 1_445 1_455 ?
O13 Bi1 O14 106.5(5) . 1_455 ?
O10 Bi1 O1 70.3(5) . . ?
O4 Bi1 O1 67.0(5) . . ?
O17 Bi1 O1 128.7(5) . . ?
O11 Bi1 O1 124.4(5) 1_455 . ?
O12 Bi1 O1 74.5(5) 1_445 . ?
O13 Bi1 O1 73.6(5) . . ?
O14 Bi1 O1 154.5(5) 1_455 . ?
O8 Bi2 O15 78.5(4) 1_655 . ?
O8 Bi2 O19 72.4(4) 1_655 1_655 ?
O15 Bi2 O19 76.1(4) . 1_655 ?
O8 Bi2 O6 75.9(4) 1_655 1_654 ?
O15 Bi2 O6 152.1(4) . 1_654 ?
O19 Bi2 O6 85.6(4) 1_655 1_654 ?
O8 Bi2 O7 73.8(4) 1_655 . ?
O15 Bi2 O7 70.3(4) . . ?
O19 Bi2 O7 136.0(4) 1_655 . ?
O6 Bi2 O7 112.3(5) 1_654 . ?
O8 Bi2 O9 139.7(4) 1_655 1_665 ?
O15 Bi2 O9 130.6(4) . 1_665 ?
O19 Bi2 O9 87.1(4) 1_655 1_665 ?
O6 Bi2 O9 68.0(5) 1_654 1_665 ?
O7 Bi2 O9 136.5(4) . 1_665 ?
O8 Bi2 O18 152.6(4) 1_655 . ?
O15 Bi2 O18 76.1(4) . . ?
O19 Bi2 O18 110.7(4) 1_655 . ?
O6 Bi2 O18 130.9(4) 1_654 . ?
O7 Bi2 O18 88.0(5) . . ?
O9 Bi2 O18 67.0(4) 1_665 . ?
O8 Bi2 O5 110.9(4) 1_655 1_554 ?
O15 Bi2 O5 130.3(4) . 1_554 ?
O19 Bi2 O5 153.5(4) 1_655 1_554 ?
O6 Bi2 O5 70.5(4) 1_654 1_554 ?
O7 Bi2 O5 66.6(4) . 1_554 ?
O9 Bi2 O5 73.7(4) 1_665 1_554 ?
O18 Bi2 O5 78.9(4) . 1_554 ?
O3 I1 O2 94.7(7) . . ?
O3 I1 O1 102.5(7) . . ?
O2 I1 O1 98.0(7) . . ?
O6 I2 O4 92.8(6) . . ?
O6 I2 O5 94.3(6) . . ?
O4 I2 O5 99.5(7) . . ?
O9 I3 O7 94.1(6) . . ?
O9 I3 O8 96.1(6) . . ?
O7 I3 O8 97.9(6) . . ?
O11 I4 O12 96.4(6) . . ?
O11 I4 O10 97.3(6) . . ?
O12 I4 O10 92.6(6) . . ?
I1 O1 Bi1 125.8(7) . . ?
I1 O2 Ag2 128.6(8) . 1_445 ?
I1 O2 Ag1 109.2(6) . . ?
Ag2 O2 Ag1 104.5(5) 1_445 . ?
I2 O4 Bi1 129.7(7) . . ?
I2 O4 Ag2 103.2(6) . 1_455 ?
Bi1 O4 Ag2 125.1(5) . 1_455 ?
I2 O5 Ag2 120.0(6) . . ?
I2 O5 Ag1 106.2(6) . 1_565 ?
Ag2 O5 Ag1 102.0(5) . 1_565 ?
I2 O5 Bi2 119.3(6) . 1_556 ?
Ag2 O5 Bi2 105.9(5) . 1_556 ?
Ag1 O5 Bi2 100.2(5) 1_565 1_556 ?
I2 O6 Bi2 142.7(7) . 1_456 ?
I3 O7 Bi2 133.9(7) . . ?
I3 O8 Bi2 125.8(6) . 1_455 ?
I3 O8 Ag1 115.7(6) . 1_454 ?
Bi2 O8 Ag1 117.8(5) 1_455 1_454 ?
I3 O9 Bi2 132.9(7) . 1_445 ?
I4 O10 Bi1 129.9(7) . . ?
I4 O10 Ag2 108.0(5) . . ?
Bi1 O10 Ag2 117.6(5) . . ?
I4 O11 Bi1 132.3(7) . 1_655 ?
I4 O12 Bi1 133.0(7) . 1_665 ?
S1 O13 Bi1 122.6(8) . . ?
S1 O14 Bi1 127.3(8) . 1_655 ?
S1 O15 Bi2 139.9(7) . . ?
S2 O17 Bi1 141.0(7) . . ?
S2 O18 Bi2 125.3(7) . . ?
S2 O19 Bi2 126.5(8) . 1_455 ?
O16 S1 O15 109.9(8) . . ?
O16 S1 O14 110.1(9) . . ?
O15 S1 O14 109.5(8) . . ?
O16 S1 O13 111.2(9) . . ?
O15 S1 O13 107.8(8) . . ?
O14 S1 O13 108.2(9) . . ?
O20 S2 O18 112.7(9) . . ?
O20 S2 O17 110.2(8) . . ?
O18 S2 O17 109.1(7) . . ?
O20 S2 O19 108.5(8) . . ?
O18 S2 O19 106.7(8) . . ?
O17 S2 O19 109.6(8) . . ?

_refine_diff_density_max         2.392
_refine_diff_density_min         -2.370
_refine_diff_density_rms         0.347



