# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2082490'
loop_
_audit_author_name
_audit_author_address
'Shouvik Chattopadhyay'
;Jadavpur University, kolkata
India
;
_audit_update_record             
;
2021-06-03 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H24 Cl4 Cu2 N4 O18 S2'
_chemical_formula_weight         1085.57

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'
N N 0.0061 0.0033 '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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   8.8064(14)
_cell_length_b                   26.140(4)
_cell_length_c                   8.8642(15)
_cell_angle_alpha                90
_cell_angle_beta                 94.291(5)
_cell_angle_gamma                90
_cell_volume                     2034.8(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9857
_cell_measurement_theta_min      2.2838
_cell_measurement_theta_max      27.395

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            GREY
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_F_000             1092
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    1.492
_shelx_estimated_absorpt_T_min   0.764
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.653
_exptl_absorpt_correction_T_max  0.695
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.7
_diffrn_reflns_number            59791
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.782
_diffrn_reflns_theta_max         27.395
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4633
_reflns_number_gt                4220
_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       'APEX3 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0811P)²+4.1854P] 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         4591
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1303
_refine_ls_wR_factor_gt          0.1254
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_restrained_S_all      0.925
_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 0.63190(4) 0.47967(2) 0.45852(4) 0.02508(12) Uani 1 1 d . . . . .
S1 S 0.94659(9) 0.40659(3) 0.50580(10) 0.0387(2) Uani 1 1 d . . . . .
Cl2 Cl 0.30436(12) 0.35073(4) 0.71034(13) 0.0576(3) Uani 1 1 d . . . . .
Cl1 Cl 0.13265(17) 0.46089(4) 0.08283(13) 0.0701(4) Uani 1 1 d . . . . .
O2 O 0.2733(2) 0.46263(9) 0.4253(3) 0.0353(5) Uani 1 1 d . . . . .
O1 O 0.4927(2) 0.42976(9) 0.3552(3) 0.0390(5) Uani 1 1 d . . . . .
O6 O 0.6044(3) 0.44514(10) 0.6530(3) 0.0404(5) Uani 1 1 d . . . . .
O11 O 0.8296(2) 0.43746(9) 0.4100(3) 0.0379(5) Uani 1 1 d . . . . .
O7 O 0.3837(3) 0.47634(9) 0.7248(3) 0.0394(5) Uani 1 1 d . . . . .
O4 O 0.0556(4) 0.22554(12) 0.0736(5) 0.0746(10) Uani 1 1 d . . . . .
O9 O 0.5656(5) 0.25114(16) 1.1644(6) 0.1026(16) Uani 1 1 d . . . . .
O5 O -0.0893(4) 0.28185(14) -0.0429(4) 0.0698(9) Uani 1 1 d . . . . .
C9 C 0.4968(3) 0.44746(12) 0.7381(3) 0.0309(6) Uani 1 1 d . . . . .
N1 N 0.0178(4) 0.26955(13) 0.0451(4) 0.0479(8) Uani 1 1 d . . . . .
C1 C 0.3510(3) 0.43104(11) 0.3577(3) 0.0283(6) Uani 1 1 d . . . . .
C2 C 0.2657(3) 0.38903(11) 0.2704(3) 0.0279(6) Uani 1 1 d . . . . .
N2 N 0.6365(5) 0.29044(16) 1.1752(4) 0.0645(11) Uani 1 1 d . . . . .
C5 C 0.1049(4) 0.31100(13) 0.1241(4) 0.0348(7) Uani 1 1 d . . . . .
C8 C 0.1604(4) 0.39923(13) 0.1494(4) 0.0364(7) Uani 1 1 d . . . . .
C10 C 0.5150(4) 0.40932(12) 0.8662(3) 0.0330(6) Uani 1 1 d . . . . .
C3 C 0.2917(4) 0.33858(13) 0.3126(4) 0.0353(7) Uani 1 1 d . . . . .
H3 H 0.364803 0.331202 0.390776 0.042 Uiso 1 1 calc R U . . .
C11 C 0.4422(4) 0.36210(13) 0.8562(4) 0.0364(7) Uani 1 1 d . . . . .
O10 O 0.7472(6) 0.29708(17) 1.2652(4) 0.0910(13) Uani 1 1 d . . . . .
C7 C 0.0781(4) 0.36031(14) 0.0757(4) 0.0387(7) Uani 1 1 d . . . . .
H7 H 0.006787 0.367363 -0.004269 0.046 Uiso 1 1 calc R U . . .
C16 C 0.6215(4) 0.41817(15) 0.9882(4) 0.0430(8) Uani 1 1 d . . . . .
H16 H 0.667741 0.450054 0.999921 0.052 Uiso 1 1 calc R U . . .
C4 C 0.2109(4) 0.29886(13) 0.2408(4) 0.0390(7) Uani 1 1 d . . . . .
H4 H 0.227750 0.265078 0.270460 0.047 Uiso 1 1 calc R U . . .
C12 C 0.4800(4) 0.32284(14) 0.9564(4) 0.0450(8) Uani 1 1 d . . . . .
H12 H 0.432838 0.291050 0.946584 0.054 Uiso 1 1 calc R U . . .
C13 C 0.5909(4) 0.33269(15) 1.0720(4) 0.0450(8) Uani 1 1 d . . . . .
C15 C 0.6585(4) 0.37965(16) 1.0921(4) 0.0471(9) Uani 1 1 d . . . . .
H15 H 0.728270 0.385606 1.174188 0.057 Uiso 1 1 calc R U . . .
C20 C 0.9928(4) 0.44374(16) 0.6703(4) 0.0479(9) Uani 1 1 d . . . . .
H20A H 1.066921 0.425918 0.735572 0.072 Uiso 1 1 calc R U . . .
H20B H 1.033745 0.476069 0.641860 0.072 Uiso 1 1 calc R U . . .
H20C H 0.902595 0.449349 0.722591 0.072 Uiso 1 1 calc R U . . .
C18 C 0.8467(6) 0.35630(16) 0.5917(6) 0.0618(11) Uani 1 1 d . . . . .
H18A H 0.917511 0.335891 0.653429 0.093 Uiso 1 1 calc R U . . .
H18B H 0.772505 0.370680 0.653405 0.093 Uiso 1 1 calc R U . . .
H18C H 0.796489 0.335273 0.514437 0.093 Uiso 1 1 calc R 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 O1 1.969(2) . ?
Cu1 O6 1.976(2) . ?
Cu1 O2 1.976(2) 3_666 ?
Cu1 O7 1.987(2) 3_666 ?
Cu1 O11 2.132(2) . ?
Cu1 Cu1 2.7061(7) 3_666 ?
S1 O11 1.517(2) . ?
S1 C20 1.774(4) . ?
S1 C18 1.783(5) . ?
Cl2 C11 1.732(3) . ?
Cl1 C8 1.728(3) . ?
O2 C1 1.253(4) . ?
O1 C1 1.250(4) . ?
O6 C9 1.256(4) . ?
O7 C9 1.248(4) . ?
O4 N1 1.219(5) . ?
O9 N2 1.202(6) . ?
O5 N1 1.221(5) . ?
C9 C10 1.511(4) . ?
N1 C5 1.474(4) . ?
C1 C2 1.511(4) . ?
C2 C3 1.385(4) . ?
C2 C8 1.390(4) . ?
N2 O10 1.225(6) . ?
N2 C13 1.471(5) . ?
C5 C4 1.378(5) . ?
C5 C7 1.373(5) . ?
C8 C7 1.384(5) . ?
C10 C11 1.391(5) . ?
C10 C16 1.397(4) . ?
C3 C4 1.386(4) . ?
C11 C12 1.381(5) . ?
C16 C15 1.386(5) . ?
C12 C13 1.387(6) . ?
C13 C15 1.370(6) . ?

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
O1 Cu1 O6 89.45(11) . . ?
O1 Cu1 O2 166.54(9) . 3_666 ?
O6 Cu1 O2 88.21(11) . 3_666 ?
O1 Cu1 O7 90.03(11) . 3_666 ?
O6 Cu1 O7 166.40(10) . 3_666 ?
O2 Cu1 O7 89.15(10) 3_666 3_666 ?
O1 Cu1 O11 93.03(9) . . ?
O6 Cu1 O11 95.43(9) . . ?
O2 Cu1 O11 100.39(9) 3_666 . ?
O7 Cu1 O11 98.17(10) 3_666 . ?
O1 Cu1 Cu1 82.50(7) . 3_666 ?
O6 Cu1 Cu1 77.23(7) . 3_666 ?
O2 Cu1 Cu1 84.06(7) 3_666 3_666 ?
O7 Cu1 Cu1 89.23(7) 3_666 3_666 ?
O11 Cu1 Cu1 171.38(7) . 3_666 ?
O11 S1 C20 105.85(16) . . ?
O11 S1 C18 107.17(19) . . ?
C20 S1 C18 98.2(2) . . ?
C1 O2 Cu1 121.83(19) . 3_666 ?
C1 O1 Cu1 124.2(2) . . ?
C9 O6 Cu1 130.4(2) . . ?
S1 O11 Cu1 133.85(14) . . ?
C9 O7 Cu1 115.7(2) . 3_666 ?
O7 C9 O6 127.2(3) . . ?
O7 C9 C10 120.6(3) . . ?
O6 C9 C10 112.2(3) . . ?
O5 N1 O4 124.5(3) . . ?
O5 N1 C5 117.4(3) . . ?
O4 N1 C5 118.1(3) . . ?
O2 C1 O1 127.4(3) . . ?
O2 C1 C2 117.1(3) . . ?
O1 C1 C2 115.5(3) . . ?
C3 C2 C8 118.6(3) . . ?
C3 C2 C1 119.2(3) . . ?
C8 C2 C1 122.2(3) . . ?
O9 N2 O10 123.8(4) . . ?
O9 N2 C13 118.4(4) . . ?
O10 N2 C13 117.7(4) . . ?
C4 C5 C7 122.8(3) . . ?
C4 C5 N1 119.1(3) . . ?
C7 C5 N1 118.1(3) . . ?
C7 C8 C2 121.2(3) . . ?
C7 C8 Cl1 118.0(2) . . ?
C2 C8 Cl1 120.8(3) . . ?
C11 C10 C16 118.4(3) . . ?
C11 C10 C9 121.0(3) . . ?
C16 C10 C9 120.0(3) . . ?
C2 C3 C4 121.4(3) . . ?
C12 C11 C10 122.1(3) . . ?
C12 C11 Cl2 118.3(3) . . ?
C10 C11 Cl2 119.6(3) . . ?
C8 C7 C5 118.1(3) . . ?
C15 C16 C10 120.3(4) . . ?
C5 C4 C3 117.9(3) . . ?
C11 C12 C13 117.4(3) . . ?
C15 C13 C12 122.5(3) . . ?
C15 C13 N2 119.8(4) . . ?
C12 C13 N2 117.7(4) . . ?
C13 C15 C16 119.1(3) . . ?

_refine_diff_density_max         0.480
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.117

