# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2063074'
loop_
_audit_author_name
_audit_author_address
'Qin-Yu Zhu'
;Soochow University
China
;
_audit_update_record             
;
2021-04-19 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
_audit_creation_date             2021-03-15
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2021.02.10 svn.rb'16c95d35' for OlexSys, GUI svn.r6225)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cu2 I10 Pb2, 5(C6 H4 S4), 0.5(H4 O2)'
_chemical_formula_sum            'C30 H22 Cu2 I10 O Pb2 S20'
_chemical_formula_weight         2850.13
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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'
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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9196(19)
_cell_length_b                   11.281(2)
_cell_length_c                   13.700(2)
_cell_angle_alpha                86.986(4)
_cell_angle_beta                 70.722(4)
_cell_angle_gamma                80.970(4)
_cell_volume                     1573.3(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7639
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.457
_shelx_estimated_absorpt_T_min   0.205
_exptl_absorpt_coefficient_mu    11.600
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    3.008
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1282
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7015
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.549
_diffrn_reflns_theta_min         1.575
_diffrn_ambient_temperature      213.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5679
_reflns_number_total             7015
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         3.878
_refine_diff_density_min         -2.520
_refine_diff_density_rms         0.304
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         7015
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0744P)²+10.2386P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1340
_refine_special_details          
'Twinning was detected at the structure refinement stage. A post-hoc hklf 5 fomrat file was generated using Olex2 and this is the embedded hklf file.'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.855(3)
 0.145(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Rigid body (RIGU) restrains
 S9, C13, C14, S10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Fixed Sof: H1A(0.5) H1B(0.5)
 Fixed Uiso: O1(0.07)
5.a Riding coordinates:
 O1(H1A,H1B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13),
 C14(H14)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.05330(16) 0.80206(15) 0.01916(12) 0.0519(4) Uani 1 1 d . . . . .
Pb1 Pb 0.19394(4) 0.98964(3) -0.18644(3) 0.02797(12) Uani 1 1 d . . . . .
I1 I -0.13165(6) 0.71332(6) 0.14895(5) 0.03035(16) Uani 1 1 d . . . . .
I2 I 0.17952(6) 0.70475(6) -0.15365(5) 0.03174(16) Uani 1 1 d . . . . .
I3 I 0.14353(7) 0.97340(6) 0.07867(5) 0.03099(16) Uani 1 1 d . . . . .
I4 I 0.16848(7) 0.99666(6) -0.40034(6) 0.03600(17) Uani 1 1 d . . . . .
I5 I 0.49021(8) 0.98522(7) -0.25717(7) 0.0436(2) Uani 1 1 d . . . . .
S1 S -0.0089(3) 0.4470(3) 0.3237(2) 0.0344(6) Uani 1 1 d . . . . .
S2 S 0.1885(3) 0.3501(3) 0.4185(2) 0.0391(6) Uani 1 1 d . . . . .
S3 S 0.0809(3) 0.7119(2) 0.3166(2) 0.0347(6) Uani 1 1 d . . . . .
S4 S 0.2746(3) 0.6100(3) 0.4129(2) 0.0349(6) Uani 1 1 d . . . . .
S5 S 0.2130(3) 0.4309(2) 0.0812(2) 0.0331(6) Uani 1 1 d . . . . .
S6 S 0.4045(3) 0.3032(2) 0.1718(2) 0.0322(6) Uani 1 1 d . . . . .
S7 S 0.3262(3) 0.6763(2) 0.0846(2) 0.0331(6) Uani 1 1 d . . . . .
S8 S 0.5133(2) 0.5516(2) 0.1796(2) 0.0347(6) Uani 1 1 d . . . . .
S9 S 0.5615(3) 0.3278(2) 0.4171(2) 0.0363(6) Uani 1 1 d . . . . .
S10 S 0.3581(2) 0.4039(2) 0.6159(2) 0.0299(5) Uani 1 1 d . . . . .
C1 C -0.0001(12) 0.2980(11) 0.3565(9) 0.042(3) Uani 1 1 d . . . . .
H1 H -0.055908 0.249601 0.343884 0.051 Uiso 1 1 calc R U . . .
C2 C 0.0907(14) 0.2531(12) 0.4013(10) 0.048(3) Uani 1 1 d . . . . .
H2 H 0.099884 0.172391 0.422160 0.057 Uiso 1 1 calc R U . . .
C3 C 0.1149(9) 0.4728(9) 0.3685(8) 0.028(2) Uani 1 1 d . . . . .
C4 C 0.1544(9) 0.5858(9) 0.3650(8) 0.027(2) Uani 1 1 d . . . . .
C5 C 0.1729(11) 0.8097(10) 0.3440(9) 0.038(2) Uani 1 1 d . . . . .
H5 H 0.160353 0.891957 0.328523 0.045 Uiso 1 1 calc R U . . .
C6 C 0.2628(11) 0.7630(10) 0.3881(9) 0.039(3) Uani 1 1 d . . . . .
H6 H 0.316457 0.810626 0.404683 0.046 Uiso 1 1 calc R U . . .
C7 C 0.2139(12) 0.2785(10) 0.0996(10) 0.041(3) Uani 1 1 d . . . . .
H7 H 0.155460 0.238227 0.081465 0.049 Uiso 1 1 calc R U . . .
C8 C 0.3010(11) 0.2204(10) 0.1406(9) 0.038(3) Uani 1 1 d . . . . .
H8 H 0.306495 0.137191 0.152317 0.045 Uiso 1 1 calc R U . . .
C9 C 0.3389(10) 0.4381(9) 0.1287(8) 0.029(2) Uani 1 1 d . . . . .
C10 C 0.3900(9) 0.5435(9) 0.1290(8) 0.028(2) Uani 1 1 d . . . . .
C11 C 0.4303(11) 0.7594(10) 0.1117(10) 0.039(3) Uani 1 1 d . . . . .
H11 H 0.426294 0.841943 0.096661 0.047 Uiso 1 1 calc R U . . .
C12 C 0.5167(11) 0.7034(10) 0.1547(10) 0.039(3) Uani 1 1 d . . . . .
H12 H 0.576458 0.744149 0.170726 0.047 Uiso 1 1 calc R U . . .
C13 C 0.4710(13) 0.2268(12) 0.4879(11) 0.049(3) Uani 1 1 d . . . . .
H13 H 0.485361 0.147539 0.464007 0.059 Uiso 1 1 calc R U . . .
C14 C 0.3811(12) 0.2578(10) 0.5756(11) 0.042(2) Uani 1 1 d . . . . .
H14 H 0.330015 0.201956 0.615987 0.051 Uiso 1 1 calc R U . . .
C15 C 0.4832(8) 0.4435(8) 0.5075(7) 0.0216(18) Uani 1 1 d . . . . .
O1 O 0.500000 0.000000 0.500000 0.070 Uiso 1 2 d S U P . .
H1A H 0.515100 -0.028080 0.439310 0.105 Uiso 0.5 1 d R U P . .
H1B H 0.573210 -0.000540 0.510980 0.105 Uiso 0.5 1 d R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 I1 2.5138(16) . y
Cu1 I2 2.5205(16) . y
Cu1 I3 2.5818(16) . y
Pb1 I1 3.3452(9) 2_575 y
Pb1 I2 3.2429(9) . y
Pb1 I4 3.0294(10) . y
Pb1 I5 3.0482(10) . y
S1 C1 1.713(12) . ?
S1 C3 1.727(10) . ?
S2 C2 1.718(13) . ?
S2 C3 1.717(10) . ?
S3 C4 1.733(10) . ?
S3 C5 1.734(11) . ?
S4 C4 1.710(10) . ?
S4 C6 1.734(12) . ?
S5 C7 1.723(12) . ?
S5 C9 1.719(10) . ?
S6 C8 1.738(11) . ?
S6 C9 1.738(10) . ?
S7 C10 1.720(11) . ?
S7 C11 1.720(11) . ?
S8 C10 1.721(10) . ?
S8 C12 1.732(12) . ?
S9 C13 1.680(16) . ?
S9 C15 1.758(9) . ?
S10 C14 1.720(11) . ?
S10 C15 1.748(10) . ?
C1 C2 1.352(17) . ?
C3 C4 1.402(14) . ?
C5 C6 1.343(16) . ?
C7 C8 1.329(16) . ?
C9 C10 1.390(13) . ?
C11 C12 1.334(16) . ?
C13 C14 1.299(19) . ?
C15 C15 1.367(18) 2_666 ?

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
I1 Cu1 I2 121.95(6) . . y
I1 Cu1 I3 118.23(6) . . y
I2 Cu1 I3 118.77(6) . . y
I2 Pb1 I1 161.83(2) . 2_575 y
I4 Pb1 I1 96.28(2) . 2_575 y
I4 Pb1 I2 94.56(2) . . y
I4 Pb1 I5 96.58(3) . . y
I5 Pb1 I1 93.17(2) . 2_575 y
I5 Pb1 I2 100.03(2) . . y
Cu1 I1 Pb1 72.86(4) . 2_575 ?
Cu1 I2 Pb1 73.79(4) . . ?
C1 S1 C3 95.1(5) . . ?
C3 S2 C2 95.1(6) . . ?
C4 S3 C5 95.2(5) . . ?
C4 S4 C6 96.0(5) . . ?
C9 S5 C7 95.3(5) . . ?
C9 S6 C8 94.0(5) . . ?
C10 S7 C11 94.6(5) . . ?
C10 S8 C12 94.9(5) . . ?
C13 S9 C15 93.4(6) . . ?
C14 S10 C15 93.2(6) . . ?
C2 C1 S1 117.1(9) . . ?
C1 C2 S2 117.1(10) . . ?
S2 C3 S1 115.6(6) . . ?
C4 C3 S1 123.1(8) . . ?
C4 C3 S2 121.3(7) . . ?
S4 C4 S3 115.2(6) . . ?
C3 C4 S3 122.5(7) . . ?
C3 C4 S4 122.2(8) . . ?
C6 C5 S3 117.2(9) . . ?
C5 C6 S4 116.4(9) . . ?
C8 C7 S5 117.1(8) . . ?
C7 C8 S6 117.9(9) . . ?
S5 C9 S6 115.7(5) . . ?
C10 C9 S5 122.7(8) . . ?
C10 C9 S6 121.5(8) . . ?
S7 C10 S8 115.9(6) . . ?
C9 C10 S7 121.2(8) . . ?
C9 C10 S8 122.7(8) . . ?
C12 C11 S7 118.0(9) . . ?
C11 C12 S8 116.5(8) . . ?
C14 C13 S9 120.2(11) . . ?
C13 C14 S10 118.2(11) . . ?
S10 C15 S9 115.0(5) . . ?
C15 C15 S9 122.0(10) 2_666 . ?
C15 C15 S10 122.9(10) 2_666 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C2 S2 -0.9(15) . . . . ?
S1 C3 C4 S3 0.9(13) . . . . ?
S1 C3 C4 S4 178.3(6) . . . . ?
S2 C3 C4 S3 -179.2(6) . . . . ?
S2 C3 C4 S4 -1.7(13) . . . . ?
S3 C5 C6 S4 -0.4(13) . . . . ?
S5 C7 C8 S6 0.2(14) . . . . ?
S5 C9 C10 S7 2.0(13) . . . . ?
S5 C9 C10 S8 178.3(6) . . . . ?
S6 C9 C10 S7 179.0(6) . . . . ?
S6 C9 C10 S8 -4.6(13) . . . . ?
S7 C11 C12 S8 -0.5(14) . . . . ?
S9 C13 C14 S10 0.2(14) . . . . ?
C1 S1 C3 S2 1.4(7) . . . . ?
C1 S1 C3 C4 -178.7(9) . . . . ?
C2 S2 C3 S1 -1.8(7) . . . . ?
C2 S2 C3 C4 178.3(9) . . . . ?
C3 S1 C1 C2 -0.3(11) . . . . ?
C3 S2 C2 C1 1.6(11) . . . . ?
C4 S3 C5 C6 0.5(10) . . . . ?
C4 S4 C6 C5 0.0(10) . . . . ?
C5 S3 C4 S4 -0.5(7) . . . . ?
C5 S3 C4 C3 177.1(9) . . . . ?
C6 S4 C4 S3 0.4(7) . . . . ?
C6 S4 C4 C3 -177.3(9) . . . . ?
C7 S5 C9 S6 -0.7(7) . . . . ?
C7 S5 C9 C10 176.5(9) . . . . ?
C8 S6 C9 S5 0.7(7) . . . . ?
C8 S6 C9 C10 -176.5(9) . . . . ?
C9 S5 C7 C8 0.3(11) . . . . ?
C9 S6 C8 C7 -0.6(11) . . . . ?
C10 S7 C11 C12 -0.8(11) . . . . ?
C10 S8 C12 C11 1.5(10) . . . . ?
C11 S7 C10 S8 1.8(7) . . . . ?
C11 S7 C10 C9 178.4(9) . . . . ?
C12 S8 C10 S7 -2.0(7) . . . . ?
C12 S8 C10 C9 -178.6(9) . . . . ?
C13 S9 C15 S10 -1.3(6) . . . . ?
C13 S9 C15 C15 179.8(11) . . . 2_666 ?
C14 S10 C15 S9 1.4(6) . . . . ?
C14 S10 C15 C15 -179.7(11) . . . 2_666 ?
C15 S9 C13 C14 0.7(10) . . . . ?
C15 S10 C14 C13 -1.0(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.855(3)
2 0.145(3)

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2063075'
loop_
_audit_author_name
_audit_author_address
'Qin-Yu Zhu'
;Soochow University
China
;
_audit_update_record             
;
2021-03-26 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H8 Cu2 I6 Pb S8'
_chemical_formula_weight         1504.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 '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      orthorhombic
_space_group_IT_number           66
_space_group_name_H-M_alt        'C c c m'
_space_group_name_Hall           '-C 2 2c'

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

_cell_length_a                   15.931(4)
_cell_length_b                   13.531(3)
_cell_length_c                   13.491(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2908.2(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    1714
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      25.12

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.436
_exptl_crystal_F_000             2664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    14.172
_shelx_estimated_absorpt_T_min   0.164
_shelx_estimated_absorpt_T_max   0.331
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4121
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2014/3 - Bruker AXS area detector scaling and absorption correction 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6952
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.975
_diffrn_reflns_theta_max         27.489
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             1745
_reflns_number_gt                1272
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0746P)²+18.8942P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1745
_refine_ls_number_parameters     72
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1399
_refine_ls_wR_factor_gt          0.1237
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.022
_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 0.07798(15) 0.40919(18) 0.000000 0.0597(6) Uani 1 2 d S T P . .
Pb1 Pb 0.000000 0.500000 0.21300(9) 0.0456(3) Uani 0.5 2 d S T P . .
I1 I 0.13651(5) 0.34697(6) 0.16805(6) 0.0555(3) Uani 1 1 d . . . . .
I2 I -0.09094(5) 0.38815(6) 0.000000 0.0371(3) Uani 1 2 d S T P . .
S1 S 0.13123(14) -0.04653(18) 0.37698(17) 0.0310(5) Uani 1 1 d . . . . .
S2 S 0.05200(15) 0.14833(17) 0.37496(18) 0.0336(5) Uani 1 1 d . . . . .
C1 C 0.1961(6) 0.0541(7) 0.3721(6) 0.036(2) Uani 1 1 d . U . . .
H1 H 0.254714 0.046804 0.369976 0.043 Uiso 1 1 calc R U . . .
C2 C 0.1605(6) 0.1430(8) 0.3715(7) 0.037(2) Uani 1 1 d . U . . .
H2 H 0.193070 0.200809 0.369177 0.045 Uiso 1 1 calc R U . . .
C3 C 0.0398(5) 0.0222(6) 0.3776(6) 0.0251(17) 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
Cu1 I1 2.5920(14) 10 ?
Cu1 I1 2.5920(14) . ?
Cu1 I2 2.750(3) 9_565 ?
Cu1 I2 2.706(3) . ?
Cu1 Pb1 3.3631(17) . ?
Cu1 Pb1 3.3631(17) 9_565 ?
Pb1 Pb1 0.998(2) 3_565 ?
Pb1 I1 3.0635(10) . ?
Pb1 I1 3.0635(10) 2_565 ?
Pb1 I1 3.4048(12) 3_565 ?
Pb1 I1 3.4048(12) 4 ?
S1 C1 1.710(10) . ?
S1 C3 1.728(9) . ?
S2 C3 1.718(8) . ?
S2 C2 1.730(10) . ?
C1 C2 1.330(13) . ?
C1 H1 0.9400 . ?
C2 H2 0.9400 . ?
C3 C3 1.405(16) 2 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Cu1 I1 122.01(10) 10 . ?
I1 Cu1 I2 107.27(6) 10 9_565 ?
I1 Cu1 I2 107.27(6) . 9_565 ?
I1 Cu1 I2 108.88(6) 10 . ?
I1 Cu1 I2 108.88(6) . . ?
I2 Cu1 I2 100.35(8) 9_565 . ?
I1 Cu1 Pb1 177.34(9) 10 . ?
I1 Cu1 Pb1 60.28(3) . . ?
I2 Cu1 Pb1 70.33(4) 9_565 . ?
I2 Cu1 Pb1 70.80(4) . . ?
I1 Cu1 Pb1 60.28(3) 10 9_565 ?
I1 Cu1 Pb1 177.34(9) . 9_565 ?
I2 Cu1 Pb1 70.33(4) 9_565 9_565 ?
I2 Cu1 Pb1 70.80(4) . 9_565 ?
Pb1 Cu1 Pb1 117.40(8) . 9_565 ?
Pb1 Pb1 I1 101.42(3) 3_565 . ?
Pb1 Pb1 I1 101.42(3) 3_565 2_565 ?
I1 Pb1 I1 157.17(5) . 2_565 ?
Pb1 Pb1 Cu1 148.70(4) 3_565 9_565 ?
I1 Pb1 Cu1 109.88(5) . 9_565 ?
I1 Pb1 Cu1 47.29(4) 2_565 9_565 ?
Pb1 Pb1 Cu1 148.70(4) 3_565 . ?
I1 Pb1 Cu1 47.29(4) . . ?
I1 Pb1 Cu1 109.88(5) 2_565 . ?
Cu1 Pb1 Cu1 62.60(8) 9_565 . ?
Pb1 Pb1 I1 61.88(2) 3_565 3_565 ?
I1 Pb1 I1 92.92(3) . 3_565 ?
I1 Pb1 I1 97.80(3) 2_565 3_565 ?
Cu1 Pb1 I1 114.61(4) 9_565 3_565 ?
Cu1 Pb1 I1 112.89(4) . 3_565 ?
Pb1 Pb1 I1 61.88(2) 3_565 4 ?
I1 Pb1 I1 97.80(3) . 4 ?
I1 Pb1 I1 92.92(3) 2_565 4 ?
Cu1 Pb1 I1 112.89(4) 9_565 4 ?
Cu1 Pb1 I1 114.61(4) . 4 ?
I1 Pb1 I1 123.76(4) 3_565 4 ?
Cu1 I1 Pb1 72.43(6) . . ?
Cu1 I1 Pb1 89.14(6) . 3_565 ?
Pb1 I1 Pb1 16.71(4) . 3_565 ?
Cu1 I2 Cu1 79.65(8) 9_565 . ?
C1 S1 C3 94.6(5) . . ?
C3 S2 C2 94.1(5) . . ?
C2 C1 S1 117.6(8) . . ?
C2 C1 H1 121.2 . . ?
S1 C1 H1 121.2 . . ?
C1 C2 S2 117.6(8) . . ?
C1 C2 H2 121.2 . . ?
S2 C2 H2 121.2 . . ?
C3 C3 S2 121.8(9) 2 . ?
C3 C3 S1 122.1(9) 2 . ?
S2 C3 S1 116.1(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 S1 C1 C2 0.6(8) . . . . ?
S1 C1 C2 S2 -0.3(11) . . . . ?
C3 S2 C2 C1 -0.2(8) . . . . ?
C2 S2 C3 C3 -177.8(4) . . . 2 ?
C2 S2 C3 S1 0.6(6) . . . . ?
C1 S1 C3 C3 177.6(3) . . . 2 ?
C1 S1 C3 S2 -0.7(6) . . . . ?

_refine_diff_density_max         2.299
_refine_diff_density_min         -1.616
_refine_diff_density_rms         0.259

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2063077'
loop_
_audit_author_name
_audit_author_address
'Qin-Yu Zhu'
;Soochow University
China
;
_audit_update_record             
;
2021-03-26 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H16 Ag8 I12 S16'
_chemical_formula_weight         3203.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

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

_cell_length_a                   16.135(3)
_cell_length_b                   13.700(2)
_cell_length_c                   13.745(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3038.3(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    3614
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      25.29

_exptl_crystal_description       PLATE
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.501
_exptl_crystal_F_000             2856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    9.192
_shelx_estimated_absorpt_T_min   0.120
_shelx_estimated_absorpt_T_max   0.460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6541
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2014/3 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26196
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.950
_diffrn_reflns_theta_max         27.550
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             3464
_reflns_number_gt                2301
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0495P)²+7.9135P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3464
_refine_ls_number_parameters     136
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1042
_refine_ls_wR_factor_gt          0.0906
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_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
Ag1 Ag 0.19291(5) 0.66200(7) 0.14533(7) 0.0616(2) Uani 1 1 d . . . . .
Ag2 Ag 0.31977(5) 0.68188(7) 0.35226(7) 0.0626(2) Uani 1 1 d . . . . .
I1 I 0.14818(3) 0.60937(4) 0.34375(4) 0.03656(15) Uani 1 1 d . . . . .
I2 I 0.36829(3) 0.63030(4) 0.15238(4) 0.03496(15) Uani 1 1 d . . . . .
I3 I 0.40078(4) 0.58267(5) 0.49772(4) 0.04154(17) Uani 1 1 d . . . . .
S1 S 0.12079(13) 0.29777(15) 0.02970(15) 0.0295(4) Uani 1 1 d . . . . .
S2 S 0.19672(13) 0.10411(14) 0.03030(16) 0.0313(4) Uani 1 1 d . . . . .
S3 S 0.12191(13) 0.30112(16) 0.27531(15) 0.0334(5) Uani 1 1 d . . . . .
S4 S 0.19312(13) 0.10589(15) 0.27734(16) 0.0339(5) Uani 1 1 d . . . . .
C1 C 0.0555(5) 0.2000(7) 0.0273(6) 0.036(2) Uani 1 1 d . . . . .
H1 H -0.002244 0.208386 0.024998 0.043 Uiso 1 1 calc R U . . .
C2 C 0.0896(5) 0.1106(6) 0.0288(7) 0.039(2) Uani 1 1 d . . . . .
H2 H 0.056718 0.053931 0.029009 0.047 Uiso 1 1 calc R U . . .
C3 C 0.2106(4) 0.2293(5) 0.0297(5) 0.0240(15) Uani 1 1 d . . . . .
C4 C 0.0545(5) 0.2050(7) 0.2799(6) 0.041(2) Uani 1 1 d . . . . .
H4 H -0.003140 0.214878 0.281580 0.049 Uiso 1 1 calc R U . . .
C5 C 0.0872(5) 0.1144(7) 0.2810(6) 0.038(2) Uani 1 1 d . . . . .
H5 H 0.053431 0.058510 0.283618 0.045 Uiso 1 1 calc R U . . .
C6 C 0.2102(5) 0.2302(6) 0.2772(5) 0.0273(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
Ag1 I3 2.7537(11) 7_655 ?
Ag1 I2 2.8646(11) . ?
Ag1 I1 2.9118(12) . ?
Ag1 I2 3.0135(11) 2_565 ?
Ag1 Ag1 3.0344(18) 2_565 ?
Ag2 I3 2.7483(11) . ?
Ag2 I1 2.9086(12) 2_565 ?
Ag2 Ag2 2.9245(18) 2_565 ?
Ag2 I2 2.9429(12) . ?
Ag2 I1 2.9437(11) . ?
S1 C1 1.704(9) . ?
S1 C3 1.727(7) . ?
S2 C3 1.729(8) . ?
S2 C2 1.730(9) . ?
S3 C4 1.709(9) . ?
S3 C6 1.724(8) . ?
S4 C5 1.714(8) . ?
S4 C6 1.725(8) . ?
C1 C2 1.343(12) . ?
C1 H1 0.9400 . ?
C2 H2 0.9400 . ?
C3 C3 1.392(14) 2 ?
C4 C5 1.349(12) . ?
C4 H4 0.9400 . ?
C5 H5 0.9400 . ?
C6 C6 1.395(15) 2 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I3 Ag1 I2 120.49(4) 7_655 . ?
I3 Ag1 I1 117.15(4) 7_655 . ?
I2 Ag1 I1 100.11(3) . . ?
I3 Ag1 I2 102.50(3) 7_655 2_565 ?
I2 Ag1 I2 117.76(3) . 2_565 ?
I1 Ag1 I2 97.04(3) . 2_565 ?
I3 Ag1 Ag1 130.31(3) 7_655 2_565 ?
I2 Ag1 Ag1 61.36(3) . 2_565 ?
I1 Ag1 Ag1 110.32(2) . 2_565 ?
I2 Ag1 Ag1 56.54(3) 2_565 2_565 ?
I3 Ag2 I1 115.53(4) . 2_565 ?
I3 Ag2 Ag2 132.98(3) . 2_565 ?
I1 Ag2 Ag2 60.62(4) 2_565 2_565 ?
I3 Ag2 I2 115.71(4) . . ?
I1 Ag2 I2 98.70(3) 2_565 . ?
Ag2 Ag2 I2 110.98(2) 2_565 . ?
I3 Ag2 I1 108.02(4) . . ?
I1 Ag2 I1 119.83(3) 2_565 . ?
Ag2 Ag2 I1 59.42(3) 2_565 . ?
I2 Ag2 I1 97.59(3) . . ?
Ag2 I1 Ag1 75.53(3) 2_565 . ?
Ag2 I1 Ag2 59.96(3) 2_565 . ?
Ag1 I1 Ag2 73.77(3) . . ?
Ag1 I2 Ag2 74.48(3) . . ?
Ag1 I2 Ag1 62.10(3) . 2_565 ?
Ag2 I2 Ag1 73.51(3) . 2_565 ?
Ag2 I3 Ag1 94.57(4) . 7_656 ?
C1 S1 C3 95.2(4) . . ?
C3 S2 C2 94.5(4) . . ?
C4 S3 C6 95.2(4) . . ?
C5 S4 C6 95.3(4) . . ?
C2 C1 S1 117.6(7) . . ?
C2 C1 H1 121.2 . . ?
S1 C1 H1 121.2 . . ?
C1 C2 S2 117.1(7) . . ?
C1 C2 H2 121.5 . . ?
S2 C2 H2 121.5 . . ?
C3 C3 S2 121.6(8) 2 . ?
C3 C3 S1 123.0(8) 2 . ?
S2 C3 S1 115.5(4) . . ?
C5 C4 S3 117.4(7) . . ?
C5 C4 H4 121.3 . . ?
S3 C4 H4 121.3 . . ?
C4 C5 S4 116.9(7) . . ?
C4 C5 H5 121.6 . . ?
S4 C5 H5 121.6 . . ?
C6 C6 S3 122.8(8) 2 . ?
C6 C6 S4 122.0(8) 2 . ?
S3 C6 S4 115.1(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 S1 C1 C2 1.7(8) . . . . ?
S1 C1 C2 S2 -1.4(10) . . . . ?
C3 S2 C2 C1 0.3(8) . . . . ?
C2 S2 C3 C3 -179.4(3) . . . 2 ?
C2 S2 C3 S1 0.8(5) . . . . ?
C1 S1 C3 C3 178.9(3) . . . 2 ?
C1 S1 C3 S2 -1.4(5) . . . . ?
C6 S3 C4 C5 -1.5(8) . . . . ?
S3 C4 C5 S4 -0.2(10) . . . . ?
C6 S4 C5 C4 1.7(7) . . . . ?
C4 S3 C6 C6 -178.4(3) . . . 2 ?
C4 S3 C6 S4 2.6(5) . . . . ?
C5 S4 C6 C6 178.3(3) . . . 2 ?
C5 S4 C6 S3 -2.6(5) . . . . ?

_refine_diff_density_max         2.389
_refine_diff_density_min         -1.842
_refine_diff_density_rms         0.193

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2063076'
loop_
_audit_author_name
_audit_author_address
'Qin-Yu Zhu'
;Soochow University
China
;
_audit_update_record             
;
2021-03-26 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H8 Cu4 I6 O S8'
_chemical_formula_weight         1440.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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'
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      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

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

_cell_length_a                   13.4453(16)
_cell_length_b                   15.8728(19)
_cell_length_c                   13.4449(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2869.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    6960
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      27.48

_exptl_crystal_description       PLATE
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.334
_exptl_crystal_F_000             2600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    9.972
_shelx_estimated_absorpt_T_min   0.154
_shelx_estimated_absorpt_T_max   0.435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4608
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2014/3 - Bruker AXS area detector scaling and absorption correction 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23502
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.985
_diffrn_reflns_theta_max         27.551
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.955
_reflns_number_total             3196
_reflns_number_gt                2564
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0502P)²+16.9929P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3196
_refine_ls_number_parameters     141
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0988
_refine_ls_wR_factor_gt          0.0901
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_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
Cu1 Cu 0.67171(9) 0.80663(7) 0.35402(9) 0.0568(3) Uani 1 1 d . . . . .
Cu2 Cu 0.81562(9) 0.68631(7) 0.64350(10) 0.0612(3) Uani 1 1 d . . . . .
I1 I 0.63544(3) 0.64220(3) 0.34286(3) 0.02926(12) Uani 1 1 d . . . . .
I2 I 0.59141(4) 0.89084(3) 0.50027(3) 0.03502(14) Uani 1 1 d . . . . .
I3 I 0.61978(3) 0.65427(2) 0.65831(3) 0.02967(12) Uani 1 1 d . . . . .
S1 S 0.19853(12) 0.61988(10) 0.22308(11) 0.0300(3) Uani 1 1 d . . . . .
S2 S 0.39739(12) 0.69316(10) 0.21938(12) 0.0302(3) Uani 1 1 d . . . . .
S3 S 0.20377(11) 0.61816(9) 0.47038(11) 0.0257(3) Uani 1 1 d . . . . .
S4 S 0.39956(12) 0.69792(9) 0.46889(12) 0.0272(3) Uani 1 1 d . . . . .
C1 C 0.2991(6) 0.5519(4) 0.2182(5) 0.0348(15) Uani 1 1 d . . . . .
H1 H 0.289971 0.493174 0.217101 0.042 Uiso 1 1 calc R U . . .
C2 C 0.3884(6) 0.5849(4) 0.2162(5) 0.0374(15) Uani 1 1 d . . . . .
H2 H 0.445513 0.550812 0.213143 0.045 Uiso 1 1 calc R U . . .
C3 C 0.2706(4) 0.7093(3) 0.2208(4) 0.0220(11) Uani 1 1 d . . . . .
C4 C 0.3054(5) 0.5525(4) 0.4726(5) 0.0324(14) Uani 1 1 d . . . . .
H4 H 0.298560 0.493630 0.474855 0.039 Uiso 1 1 calc R U . . .
C5 C 0.3949(5) 0.5896(4) 0.4711(5) 0.0291(12) Uani 1 1 d . . . . .
H5 H 0.453574 0.557389 0.471146 0.035 Uiso 1 1 calc R U . . .
C6 C 0.2721(4) 0.7104(3) 0.4680(4) 0.0213(11) Uani 1 1 d . . . . .
O1 O 0.750000 0.750000 0.5110(8) 0.076(3) Uani 1 2 d S T P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 I2 2.6112(12) . ?
Cu1 I1 2.6594(12) . ?
Cu1 I1 2.7213(13) 2_665 ?
Cu1 Cu1 2.768(2) 2_665 ?
Cu1 I3 2.7922(14) 7_575 ?
Cu2 O1 2.231(8) . ?
Cu2 I2 2.6020(13) 2_665 ?
Cu2 I3 2.6828(13) 2_665 ?
Cu2 Cu2 2.684(2) 2_665 ?
Cu2 I3 2.6892(13) . ?
Cu2 I1 2.8474(15) 8_756 ?
S1 C3 1.719(6) . ?
S1 C1 1.732(7) . ?
S2 C3 1.724(6) . ?
S2 C2 1.723(7) . ?
S3 C4 1.719(7) . ?
S3 C6 1.729(6) . ?
S4 C5 1.720(6) . ?
S4 C6 1.725(6) . ?
C1 C2 1.311(10) . ?
C3 C3 1.405(11) 2_565 ?
C4 C5 1.340(10) . ?
C6 C6 1.390(11) 2_565 ?

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
I2 Cu1 I1 117.97(5) . . ?
I2 Cu1 I1 106.42(4) . 2_665 ?
I1 Cu1 I1 117.68(4) . 2_665 ?
I2 Cu1 Cu1 130.30(3) . 2_665 ?
I1 Cu1 Cu1 60.14(4) . 2_665 ?
I1 Cu1 Cu1 57.95(4) 2_665 2_665 ?
I2 Cu1 I3 119.50(5) . 7_575 ?
I1 Cu1 I3 96.84(4) . 7_575 ?
I1 Cu1 I3 96.89(4) 2_665 7_575 ?
Cu1 Cu1 I3 109.54(2) 2_665 7_575 ?
O1 Cu2 I2 79.17(16) . 2_665 ?
O1 Cu2 I3 76.10(8) . 2_665 ?
I2 Cu2 I3 110.08(5) 2_665 2_665 ?
O1 Cu2 Cu2 53.01(16) . 2_665 ?
I2 Cu2 Cu2 132.10(3) 2_665 2_665 ?
I3 Cu2 Cu2 60.15(5) 2_665 2_665 ?
O1 Cu2 I3 75.96(9) . . ?
I2 Cu2 I3 115.86(5) 2_665 . ?
I3 Cu2 I3 119.33(4) 2_665 . ?
Cu2 Cu2 I3 59.91(5) 2_665 . ?
O1 Cu2 I1 162.71(17) . 8_756 ?
I2 Cu2 I1 118.03(5) 2_665 8_756 ?
I3 Cu2 I1 95.01(4) 2_665 8_756 ?
Cu2 Cu2 I1 109.71(2) 2_665 8_756 ?
I3 Cu2 I1 96.32(4) . 8_756 ?
Cu1 I1 Cu1 61.92(4) . 2_665 ?
Cu1 I1 Cu2 76.67(4) . 8_755 ?
Cu1 I1 Cu2 76.02(4) 2_665 8_755 ?
Cu2 I2 Cu1 96.77(5) 2_665 . ?
Cu2 I3 Cu2 59.95(5) 2_665 . ?
Cu2 I3 Cu1 77.25(4) 2_665 7_576 ?
Cu2 I3 Cu1 77.46(4) . 7_576 ?
C3 S1 C1 94.2(3) . . ?
C3 S2 C2 94.6(3) . . ?
C4 S3 C6 95.2(3) . . ?
C5 S4 C6 94.5(3) . . ?
C2 C1 S1 117.8(5) . . ?
C1 C2 S2 117.5(5) . . ?
C3 C3 S1 122.4(6) 2_565 . ?
C3 C3 S2 121.8(6) 2_565 . ?
S1 C3 S2 115.8(3) . . ?
C5 C4 S3 116.6(5) . . ?
C4 C5 S4 118.2(5) . . ?
C6 C6 S4 121.9(6) 2_565 . ?
C6 C6 S3 122.6(6) 2_565 . ?
S4 C6 S3 115.5(3) . . ?
Cu2 O1 Cu2 74.0(3) 2_665 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 S1 C1 C2 1.0(6) . . . . ?
S1 C1 C2 S2 0.4(8) . . . . ?
C3 S2 C2 C1 -1.6(6) . . . . ?
C1 S1 C3 C3 178.4(2) . . . 2_565 ?
C1 S1 C3 S2 -2.0(4) . . . . ?
C2 S2 C3 C3 -178.2(2) . . . 2_565 ?
C2 S2 C3 S1 2.2(4) . . . . ?
C6 S3 C4 C5 -0.5(6) . . . . ?
S3 C4 C5 S4 1.0(8) . . . . ?
C6 S4 C5 C4 -0.8(6) . . . . ?
C5 S4 C6 C6 178.8(2) . . . 2_565 ?
C5 S4 C6 S3 0.4(4) . . . . ?
C4 S3 C6 C6 -178.4(2) . . . 2_565 ?
C4 S3 C6 S4 0.0(4) . . . . ?

_refine_diff_density_max         3.004
_refine_diff_density_min         -2.345
_refine_diff_density_rms         0.193

