# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_jl2581
_audit_block_doi                 10.5517/cc6wplb
_database_code_depnum_ccdc_archive 'CCDC 205362'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/cg0340345 2003
_audit_update_record             
;
2003-03-03 deposited with the CCDC.	2021-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H16 Cu2 O10 S4'
_chemical_formula_weight         695.67

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'
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_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                   15.637(4)
_cell_length_b                   15.430(4)
_cell_length_c                   13.332(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.692(4)
_cell_angle_gamma                90.00
_cell_volume                     2874.1(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    2135
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      28.14

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1400
_exptl_absorpt_coefficient_mu    1.820
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8435
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_av_sigmaI/netI    0.1235
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         28.30
_reflns_number_total             3360
_reflns_number_gt                2171
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0757P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3360
_refine_ls_number_parameters     192
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1229
_refine_ls_R_factor_gt           0.0767
_refine_ls_wR_factor_ref         0.1709
_refine_ls_wR_factor_gt          0.1539
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.66085(5) 0.72504(4) 0.95320(6) 0.0163(2) Uani 1 1 d . . .
S1 S 0.76878(11) 1.00449(10) 0.76723(13) 0.0217(4) Uani 1 1 d . . .
O1 O 0.6418(3) 0.8177(3) 0.8441(3) 0.0253(10) Uani 1 1 d . . .
O2 O 0.6430(3) 0.8135(3) 1.0467(3) 0.0244(10) Uani 1 1 d . . .
O3 O 0.5152(3) 0.6820(3) 0.8652(4) 0.0262(10) Uani 1 1 d . . .
O4 O 0.7051(3) 0.6413(3) 1.0778(4) 0.0239(10) Uani 1 1 d . . .
O5 O 0.7025(3) 0.6449(3) 0.8695(3) 0.0242(10) Uani 1 1 d . . .
C1 C 0.7090(5) 0.8649(4) 0.8525(5) 0.0206(13) Uani 1 1 d . . .
C2 C 0.7117(5) 0.8618(4) 1.1085(5) 0.0190(13) Uani 1 1 d . . .
C3 C 0.6822(4) 0.9370(4) 0.7686(5) 0.0195(13) Uani 1 1 d . . .
C6 C 0.6836(4) 1.0634(4) 0.6599(5) 0.0219(13) Uani 1 1 d . . .
C4 C 0.5929(5) 0.9596(4) 0.6915(5) 0.0244(14) Uani 1 1 d . . .
H4 H 0.5365 0.9295 0.6808 0.029 Uiso 1 1 calc R . .
C5 C 0.5937(4) 1.0331(4) 0.6289(5) 0.0216(13) Uani 1 1 d . . .
H5 H 0.5378 1.0585 0.5715 0.026 Uiso 1 1 calc R . .
C7 C 0.4472(5) 0.7153(5) 0.8973(6) 0.0371(17) Uani 1 1 d . . .
H7A H 0.4638 0.6973 0.9744 0.056 Uiso 1 1 calc R . .
H7B H 0.3835 0.6931 0.8466 0.056 Uiso 1 1 calc R . .
H7C H 0.4469 0.7788 0.8933 0.056 Uiso 1 1 calc R . .
O100 O 0.0128(4) 1.0108(3) 0.9076(6) 0.0586(17) Uani 1 1 d . . .
C600 C 0.2533(5) 0.7829(4) 0.9648(6) 0.0360(17) Uani 1 1 d . . .
C500 C 0.1276(6) 0.7113(5) 0.8045(7) 0.047(2) Uani 1 1 d . . .
H500 H 0.0867 0.7086 0.7261 0.056 Uiso 1 1 calc R . .
C400 C 0.1910(5) 0.7793(5) 0.8491(6) 0.0414(18) Uani 1 1 d . . .
H400 H 0.1926 0.8241 0.8011 0.050 Uiso 1 1 calc R . .
C300 C 0.1243(6) 0.6463(5) 0.8761(7) 0.045(2) Uani 1 1 d . . .
H300 H 0.0803 0.5997 0.8456 0.053 Uiso 1 1 calc R . .
C200 C 0.3177(6) 0.8514(5) 1.0125(7) 0.0435(19) Uani 1 1 d . . .
H200 H 0.3205 0.8967 0.9659 0.052 Uiso 1 1 calc R . .
C100 C 0.0849(7) 0.9563(6) 0.9049(8) 0.062(3) Uani 1 1 d . . .
H10A H 0.0963 0.9720 0.8406 0.094 Uiso 1 1 calc R . .
H10B H 0.0639 0.8958 0.8976 0.094 Uiso 1 1 calc R . .
H10C H 0.1442 0.9634 0.9744 0.094 Uiso 1 1 calc R . .


_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 O2 1.952(4) . ?
Cu1 O5 1.962(4) . ?
Cu1 O1 1.964(4) . ?
Cu1 O4 1.969(4) . ?
Cu1 O3 2.146(4) . ?
Cu1 Cu1 2.6073(15) 7_667 ?
S1 C6 1.714(6) . ?
S1 C3 1.715(6) . ?
O1 C1 1.242(7) . ?
O2 C2 1.262(7) . ?
O3 C7 1.411(8) . ?
O4 C1 1.247(7) 7_667 ?
O5 C2 1.243(7) 7_667 ?
C1 O4 1.247(7) 7_667 ?
C1 C3 1.498(8) . ?
C2 O5 1.243(7) 7_667 ?
C2 C6 1.504(8) 6_576 ?
C3 C4 1.356(8) . ?
C6 C5 1.357(8) . ?
C6 C2 1.504(8) 6_575 ?
C4 C5 1.412(8) . ?
O100 C100 1.421(9) . ?
C600 C200 1.399(10) . ?
C600 C400 1.407(10) . ?
C600 C600 1.418(14) 7_567 ?
C500 C400 1.381(11) . ?
C500 C300 1.401(11) . ?
C300 C200 1.349(11) 7_567 ?
C200 C300 1.349(11) 7_567 ?

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 Cu1 O5 169.53(17) . . ?
O2 Cu1 O1 86.93(18) . . ?
O5 Cu1 O1 90.94(18) . . ?
O2 Cu1 O4 90.95(18) . . ?
O5 Cu1 O4 89.19(18) . . ?
O1 Cu1 O4 168.95(18) . . ?
O2 Cu1 O3 98.30(17) . . ?
O5 Cu1 O3 92.04(17) . . ?
O1 Cu1 O3 92.83(17) . . ?
O4 Cu1 O3 98.20(17) . . ?
O2 Cu1 Cu1 85.23(13) . 7_667 ?
O5 Cu1 Cu1 84.37(13) . 7_667 ?
O1 Cu1 Cu1 85.04(13) . 7_667 ?
O4 Cu1 Cu1 83.98(13) . 7_667 ?
O3 Cu1 Cu1 175.79(12) . 7_667 ?
C6 S1 C3 90.6(3) . . ?
C1 O1 Cu1 121.3(4) . . ?
C2 O2 Cu1 120.4(4) . . ?
C7 O3 Cu1 118.8(4) . . ?
C1 O4 Cu1 122.1(4) 7_667 . ?
C2 O5 Cu1 121.2(4) 7_667 . ?
O1 C1 O4 127.4(5) . 7_667 ?
O1 C1 C3 115.3(5) . . ?
O4 C1 C3 117.4(5) 7_667 . ?
O5 C2 O2 128.1(5) 7_667 . ?
O5 C2 C6 117.5(5) 7_667 6_576 ?
O2 C2 C6 114.4(5) . 6_576 ?
C4 C3 C1 127.2(6) . . ?
C4 C3 S1 112.6(4) . . ?
C1 C3 S1 120.1(4) . . ?
C5 C6 C2 126.8(6) . 6_575 ?
C5 C6 S1 112.4(4) . . ?
C2 C6 S1 120.7(5) 6_575 . ?
C3 C4 C5 112.1(6) . . ?
C6 C5 C4 112.3(5) . . ?
C200 C600 C400 122.0(7) . . ?
C200 C600 C600 119.4(9) . 7_567 ?
C400 C600 C600 118.5(8) . 7_567 ?
C400 C500 C300 119.3(8) . . ?
C500 C400 C600 120.7(7) . . ?
C200 C300 C500 121.2(8) 7_567 . ?
C300 C200 C600 120.8(8) 7_567 . ?

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
O2 Cu1 O1 C1 84.5(5) . . . . ?
O5 Cu1 O1 C1 -85.3(5) . . . . ?
O4 Cu1 O1 C1 5.3(12) . . . . ?
O3 Cu1 O1 C1 -177.4(5) . . . . ?
Cu1 Cu1 O1 C1 -1.0(4) 7_667 . . . ?
O5 Cu1 O2 C2 -3.7(12) . . . . ?
O1 Cu1 O2 C2 -82.1(4) . . . . ?
O4 Cu1 O2 C2 87.0(4) . . . . ?
O3 Cu1 O2 C2 -174.6(4) . . . . ?
Cu1 Cu1 O2 C2 3.1(4) 7_667 . . . ?
O2 Cu1 O3 C7 -6.1(5) . . . . ?
O5 Cu1 O3 C7 175.6(5) . . . . ?
O1 Cu1 O3 C7 -93.4(5) . . . . ?
O4 Cu1 O3 C7 86.1(5) . . . . ?
Cu1 Cu1 O3 C7 -152.9(15) 7_667 . . . ?
O2 Cu1 O4 C1 -89.0(4) . . . 7_667 ?
O5 Cu1 O4 C1 80.5(4) . . . 7_667 ?
O1 Cu1 O4 C1 -10.2(12) . . . 7_667 ?
O3 Cu1 O4 C1 172.5(4) . . . 7_667 ?
Cu1 Cu1 O4 C1 -3.9(4) 7_667 . . 7_667 ?
O2 Cu1 O5 C2 12.9(12) . . . 7_667 ?
O1 Cu1 O5 C2 91.0(4) . . . 7_667 ?
O4 Cu1 O5 C2 -77.9(4) . . . 7_667 ?
O3 Cu1 O5 C2 -176.1(4) . . . 7_667 ?
Cu1 Cu1 O5 C2 6.1(4) 7_667 . . 7_667 ?
Cu1 O1 C1 O4 4.7(8) . . . 7_667 ?
Cu1 O1 C1 C3 -175.4(4) . . . . ?
Cu1 O2 C2 O5 -9.7(8) . . . 7_667 ?
Cu1 O2 C2 C6 169.8(4) . . . 6_576 ?
O1 C1 C3 C4 5.4(9) . . . . ?
O4 C1 C3 C4 -174.7(6) 7_667 . . . ?
O1 C1 C3 S1 -177.4(4) . . . . ?
O4 C1 C3 S1 2.5(7) 7_667 . . . ?
C6 S1 C3 C4 -0.7(5) . . . . ?
C6 S1 C3 C1 -178.3(5) . . . . ?
C3 S1 C6 C5 1.0(5) . . . . ?
C3 S1 C6 C2 -177.6(5) . . . 6_575 ?
C1 C3 C4 C5 177.6(5) . . . . ?
S1 C3 C4 C5 0.2(7) . . . . ?
C2 C6 C5 C4 177.5(6) 6_575 . . . ?
S1 C6 C5 C4 -1.0(7) . . . . ?
C3 C4 C5 C6 0.5(7) . . . . ?
C300 C500 C400 C600 1.3(12) . . . . ?
C200 C600 C400 C500 -179.4(7) . . . . ?
C600 C600 C400 C500 -2.6(13) 7_567 . . . ?
C400 C500 C300 C200 -0.5(12) . . . 7_567 ?
C400 C600 C200 C300 179.2(7) . . . 7_567 ?
C600 C600 C200 C300 2.4(13) 7_567 . . 7_567 ?

_diffrn_measured_fraction_theta_max 0.939
_diffrn_reflns_theta_full        28.30
_diffrn_measured_fraction_theta_full 0.939
_refine_diff_density_max         1.785
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.175

