# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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. 
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data_20190310a_0m
_database_code_depnum_ccdc_archive 'CCDC 1935955'
loop_
_audit_author_name
_audit_author_address
'Hao Li'
;Anhui university
China
;
_audit_update_record             
;
2020-11-30 deposited with the CCDC.	2021-08-02 downloaded from the CCDC.
;
_audit_creation_date             2020-11-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H30 Ag1.25 Cu0.75 S2'
_chemical_formula_sum            'C20 H30 Ag1.25 Cu0.75 S2'
_chemical_formula_weight         516.88
_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'
Ag Ag -0.8971 1.1015 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.023(17)
_cell_length_b                   6.531(4)
_cell_length_c                   23.003(13)
_cell_angle_alpha                90
_cell_angle_beta                 117.121(6)
_cell_angle_gamma                90
_cell_volume                     3881(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3701
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.81
_cell_measurement_theta_min      2.86
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.298
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1310 before and 0.0630 after correction. The Ratio of minimum to maximum transmission is 0.7953. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             2099
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13166
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.024
_diffrn_reflns_theta_min         1.577
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2551
_reflns_number_total             3734
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.119
_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     236
_refine_ls_number_reflns         3734
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0502P)²+11.2782P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1206
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Cu \\sim Cu1 \\sim Ag \\sim Ag0A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Cu) \\sim Ueq, Uanis(Cu1) \\sim Ueq, Uanis(Ag) \\sim Ueq, Uanis(Ag0A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 Cu, Cu1, Ag, Ag0A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Others
 Sof(Ag)=Sof(Ag0A)=1-FVAR(1)
 Sof(Cu)=Sof(Cu1)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C007(H007), C00B(H00G), C00D(H00J), C00F(H00M), C00K(H00V), C00M(H00Y)
5.b Secondary CH2 refined with riding coordinates:
 C005(H00A,H00B), C006(H00C,H00D), C009(H00E,H00F), C00C(H00H,H00I), C00E(H00K,
 H00L), C00G(H00N,H00O), C00H(H00P,H00Q), C00I(H00R,H00S), C00J(H00T,H00U),
 C00L(H00W,H00X), C00N(H00Z,H), C00O(H00,HA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Ag Ag 0.4813(2) 0.4354(9) 0.3051(3) 0.0325(7) Uani 0.624(10) 1 d . U P A 2
Ag0A Ag 0.47385(19) -0.0639(10) 0.2903(3) 0.0409(6) Uani 0.624(10) 1 d . U P A
2
S003 S 0.54389(6) 0.7067(2) 0.33145(7) 0.0346(4) Uani 1 1 d . . . . .
S004 S 0.42533(6) 0.1960(3) 0.30422(8) 0.0459(5) Uani 1 1 d . . . . .
C005 C 0.3672(2) 0.2237(9) 0.1689(2) 0.0309(13) Uani 1 1 d . . . . .
H00A H 0.380826 0.091051 0.165629 0.037 Uiso 1 1 calc R . . . .
H00B H 0.390974 0.328106 0.168943 0.037 Uiso 1 1 calc R . . . .
C006 C 0.6065(2) 0.9156(8) 0.4430(3) 0.0330(13) Uani 1 1 d . . . . .
H00C H 0.587214 1.038866 0.422610 0.040 Uiso 1 1 calc R . . . .
H00D H 0.633516 0.898713 0.429679 0.040 Uiso 1 1 calc R . . . .
C007 C 0.6261(2) 0.5599(8) 0.5282(3) 0.0334(13) Uani 1 1 d . . . . .
H007 H 0.646151 0.436505 0.548562 0.040 Uiso 1 1 calc R . . . .
C008 C 0.5704(2) 0.7312(8) 0.4210(2) 0.0267(12) Uani 1 1 d . . . . .
C009 C 0.6016(2) 0.5376(8) 0.4533(3) 0.0333(13) Uani 1 1 d . . . . .
H00E H 0.628574 0.518155 0.439953 0.040 Uiso 1 1 calc R . . . .
H00F H 0.579080 0.418862 0.439522 0.040 Uiso 1 1 calc R . . . .
C00A C 0.3625(2) 0.2356(8) 0.2326(2) 0.0290(12) Uani 1 1 d . . . . .
C00B C 0.3136(2) 0.2559(8) 0.1099(3) 0.0322(13) Uani 1 1 d . . . . .
H00G H 0.316527 0.249119 0.069211 0.039 Uiso 1 1 calc R . . . .
C00C C 0.5275(2) 0.7597(9) 0.4429(3) 0.0328(13) Uani 1 1 d . . . . .
H00H H 0.507678 0.882196 0.423002 0.039 Uiso 1 1 calc R . . . .
H00I H 0.504172 0.643492 0.428726 0.039 Uiso 1 1 calc R . . . .
C00D C 0.6308(2) 0.9357(9) 0.5181(3) 0.0380(14) Uani 1 1 d . . . . .
H00J H 0.654036 1.054321 0.532137 0.046 Uiso 1 1 calc R . . . .
C00E C 0.5835(2) 0.5843(9) 0.5487(3) 0.0383(14) Uani 1 1 d . . . . .
H00K H 0.598532 0.594400 0.595862 0.046 Uiso 1 1 calc R . . . .
H00L H 0.560871 0.465682 0.534865 0.046 Uiso 1 1 calc R . . . .
C00F C 0.5523(2) 0.7782(9) 0.5172(3) 0.0362(14) Uani 1 1 d . . . . .
H00M H 0.525177 0.796065 0.531006 0.043 Uiso 1 1 calc R . . . .
C00G C 0.2928(2) 0.4638(9) 0.1161(3) 0.0429(16) Uani 1 1 d . . . . .
H00N H 0.259128 0.485852 0.079134 0.052 Uiso 1 1 calc R . . . .
H00O H 0.315935 0.570425 0.115825 0.052 Uiso 1 1 calc R . . . .
C00H C 0.2764(2) 0.0915(9) 0.1102(3) 0.0413(15) Uani 1 1 d . . . . .
H00P H 0.288715 -0.042472 0.105463 0.050 Uiso 1 1 calc R . . . .
H00Q H 0.242461 0.112597 0.073516 0.050 Uiso 1 1 calc R . . . .
C00I C 0.6615(2) 0.7428(9) 0.5495(3) 0.0390(15) Uani 1 1 d . . . . .
H00R H 0.688853 0.724976 0.536786 0.047 Uiso 1 1 calc R . . . .
H00S H 0.677351 0.755434 0.596700 0.047 Uiso 1 1 calc R . . . .
C00J C 0.3415(2) 0.4465(9) 0.2372(3) 0.0426(15) Uani 1 1 d . . . . .
H00T H 0.338990 0.457138 0.277789 0.051 Uiso 1 1 calc R . . . .
H00U H 0.364768 0.552479 0.236938 0.051 Uiso 1 1 calc R . . . .
C00K C 0.2880(2) 0.4757(10) 0.1793(3) 0.0460(17) Uani 1 1 d . . . . .
H00V H 0.274524 0.610726 0.182358 0.055 Uiso 1 1 calc R . . . .
C00L C 0.5885(3) 0.9642(9) 0.5389(3) 0.0413(15) Uani 1 1 d . . . . .
H00W H 0.569020 1.087535 0.519158 0.050 Uiso 1 1 calc R . . . .
H00X H 0.603880 0.978832 0.585941 0.050 Uiso 1 1 calc R . . . .
C00M C 0.2722(2) 0.1004(10) 0.1741(3) 0.0450(16) Uani 1 1 d . . . . .
H00Y H 0.248483 -0.006592 0.174056 0.054 Uiso 1 1 calc R . . . .
C00N C 0.3256(2) 0.0677(10) 0.2318(3) 0.0428(15) Uani 1 1 d . . . . .
H00Z H 0.322934 0.070799 0.272334 0.051 Uiso 1 1 calc R . . . .
H H 0.338994 -0.065265 0.228190 0.051 Uiso 1 1 calc R . . . .
C00O C 0.2514(3) 0.3122(11) 0.1804(3) 0.0502(17) Uani 1 1 d . . . . .
H00 H 0.217108 0.333274 0.144613 0.060 Uiso 1 1 calc R . . . .
HA H 0.248967 0.319851 0.221071 0.060 Uiso 1 1 calc R . . . .
Cu Cu 0.4828(6) 0.479(2) 0.3014(8) 0.0294(19) Uani 0.376(10) 1 d . U P A 1
Cu1 Cu 0.4777(6) -0.035(3) 0.2930(8) 0.053(3) Uani 0.376(10) 1 d . U P A 1


_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
Ag Ag 3.181(15) 2_655 ?
Ag Ag0A 3.284(8) 1_565 ?
Ag Ag0A 3.276(9) . ?
Ag S003 2.410(6) . ?
Ag S004 2.247(6) . ?
Ag0A Ag0A 2.882(10) 2_655 ?
Ag0A S003 2.349(4) 1_545 ?
Ag0A S004 2.319(5) . ?
S003 C008 1.849(5) . ?
S003 Cu 2.171(14) . ?
S003 Cu1 2.402(13) 1_565 ?
S004 C00A 1.835(5) . ?
S004 Cu 2.510(13) . ?
S004 Cu1 2.238(14) . ?
C005 C00A 1.532(7) . ?
C005 C00B 1.543(7) . ?
C006 C008 1.523(7) . ?
C006 C00D 1.545(8) . ?
C007 C009 1.542(8) . ?
C007 C00E 1.519(8) . ?
C007 C00I 1.505(8) . ?
C008 C009 1.535(7) . ?
C008 C00C 1.551(7) . ?
C00A C00J 1.531(8) . ?
C00A C00N 1.528(8) . ?
C00B C00G 1.518(8) . ?
C00B C00H 1.525(8) . ?
C00C C00F 1.528(7) . ?
C00D C00I 1.522(8) . ?
C00D C00L 1.518(9) . ?
C00E C00F 1.533(8) . ?
C00F C00L 1.534(9) . ?
C00G C00K 1.523(9) . ?
C00H C00M 1.531(9) . ?
C00J C00K 1.529(9) . ?
C00K C00O 1.514(10) . ?
C00M C00N 1.529(9) . ?
C00M C00O 1.543(9) . ?
Cu Cu 2.96(4) 2_655 ?
Cu1 Cu1 2.82(3) 2_655 ?

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
Ag Ag Ag0A 86.97(16) 2_655 . ?
S003 Ag Ag 73.0(2) . 2_655 ?
S003 Ag Ag0A 139.9(3) . . ?
S003 Ag Ag0A 45.60(13) . 1_565 ?
S004 Ag Ag 120.0(2) . 2_655 ?
S004 Ag Ag0A 132.7(3) . 1_565 ?
S004 Ag Ag0A 45.05(14) . . ?
S004 Ag S003 166.6(4) . . ?
Ag0A Ag0A Ag 92.18(16) 2_655 . ?
S003 Ag0A Ag 47.13(16) 1_545 1_545 ?
S003 Ag0A Ag 126.1(3) 1_545 . ?
S003 Ag0A Ag0A 69.29(18) 1_545 2_655 ?
S004 Ag0A Ag 43.30(18) . . ?
S004 Ag0A Ag 136.8(3) . 1_545 ?
S004 Ag0A Ag0A 128.31(17) . 2_655 ?
S004 Ag0A S003 151.6(3) . 1_545 ?
Ag0A S003 Ag 87.3(2) 1_565 . ?
C008 S003 Ag 103.1(2) . . ?
C008 S003 Ag0A 103.8(2) . 1_565 ?
C008 S003 Cu 106.2(5) . . ?
C008 S003 Cu1 101.9(4) . 1_565 ?
Cu S003 Ag0A 83.0(5) . 1_565 ?
Cu S003 Cu1 87.9(6) . 1_565 ?
Ag S004 Ag0A 91.7(3) . . ?
C00A S004 Ag 109.1(2) . . ?
C00A S004 Ag0A 113.3(2) . . ?
C00A S004 Cu 105.8(4) . . ?
C00A S004 Cu1 116.1(5) . . ?
Cu1 S004 Cu 89.9(6) . . ?
C00A C005 C00B 109.9(4) . . ?
C008 C006 C00D 109.4(4) . . ?
C00E C007 C009 109.4(5) . . ?
C00I C007 C009 109.7(5) . . ?
C00I C007 C00E 110.3(5) . . ?
C006 C008 S003 108.2(4) . . ?
C006 C008 C009 109.0(4) . . ?
C006 C008 C00C 109.2(4) . . ?
C009 C008 S003 108.8(4) . . ?
C009 C008 C00C 109.0(4) . . ?
C00C C008 S003 112.6(4) . . ?
C008 C009 C007 109.4(4) . . ?
C005 C00A S004 111.5(4) . . ?
C00J C00A S004 109.2(4) . . ?
C00J C00A C005 109.0(5) . . ?
C00N C00A S004 108.2(4) . . ?
C00N C00A C005 108.7(5) . . ?
C00N C00A C00J 110.2(5) . . ?
C00G C00B C005 108.9(5) . . ?
C00G C00B C00H 108.5(5) . . ?
C00H C00B C005 109.5(5) . . ?
C00F C00C C008 109.6(4) . . ?
C00I C00D C006 109.4(5) . . ?
C00L C00D C006 109.8(5) . . ?
C00L C00D C00I 109.5(5) . . ?
C007 C00E C00F 109.2(5) . . ?
C00C C00F C00E 109.8(5) . . ?
C00C C00F C00L 109.2(5) . . ?
C00E C00F C00L 109.3(5) . . ?
C00B C00G C00K 110.4(5) . . ?
C00B C00H C00M 110.0(5) . . ?
C007 C00I C00D 109.7(5) . . ?
C00K C00J C00A 109.3(5) . . ?
C00G C00K C00J 109.1(5) . . ?
C00O C00K C00G 110.6(5) . . ?
C00O C00K C00J 109.7(5) . . ?
C00D C00L C00F 109.5(4) . . ?
C00H C00M C00O 109.3(5) . . ?
C00N C00M C00H 109.6(5) . . ?
C00N C00M C00O 109.2(5) . . ?
C00A C00N C00M 109.7(5) . . ?
C00K C00O C00M 108.9(5) . . ?
S003 Cu S004 162.1(8) . . ?
S003 Cu Cu 74.3(7) . 2_655 ?
S004 Cu Cu 119.4(6) . 2_655 ?
S003 Cu1 Cu1 73.3(5) 1_545 2_655 ?
S004 Cu1 S003 154.5(8) . 1_545 ?
S004 Cu1 Cu1 129.4(6) . 2_655 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.105 0.247 0.156 18.2 0.0 ?
2 0.105 0.753 0.656 18.2 0.0 ?
3 0.395 0.253 0.844 18.2 0.0 ?
4 0.395 0.747 0.344 18.2 0.0 ?
5 0.605 0.253 0.656 18.2 0.0 ?
6 0.605 0.747 0.156 18.2 0.0 ?
7 0.895 0.247 0.344 18.2 0.0 ?
8 0.895 0.753 0.844 18.2 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
