# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2026

####################################################################### 
# 
# 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_FUT-3
_database_code_depnum_ccdc_archive 'CCDC 2497464'
loop_
_audit_author_name
_audit_author_address
'Lizhen Liu'
;Fujian University of Technology
China
;
_audit_update_record             
;
2025-12-02 deposited with the CCDC.	2025-12-10 downloaded from the CCDC.
;
_audit_creation_date             2025-11-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'2(C2 H6 Cu0.5 N O2), C10 H6 O6 S2, C4 H4 N2, 2(H2 O)'
_chemical_formula_sum            'C18 H26 Cu N4 O12 S2'
_chemical_formula_weight         618.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C18 H26 Cu N4 O12 S2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   27.395(2)
_cell_length_b                   6.8515(6)
_cell_length_c                   13.3173(12)
_cell_angle_alpha                90
_cell_angle_beta                 91.411(9)
_cell_angle_gamma                90
_cell_volume                     2498.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2376
_cell_measurement_temperature    291(3)
_cell_measurement_theta_max      72.9830
_cell_measurement_theta_min      6.4130
_shelx_estimated_absorpt_T_max   0.801
_shelx_estimated_absorpt_T_min   0.310
_exptl_absorpt_coefficient_mu    3.423
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear bluish blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1276
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-18 0 1 0.0492
18 0 -1 0.0492
2 4 -2 0.1954
-2 -4 2 0.1954
5 1 -8 0.0384
-5 -1 8 0.0384
11 0 7 0.0338
-11 0 -7 0.0338

_exptl_crystal_size_max          0.446
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.068
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-17.7534 -0.0465 0.6834 0.2327 0.9722 0.0243
17.7534 0.0465 -0.6834 -0.2327 -0.9722 -0.0243
1.8049 4.3164 -1.9068 -0.0711 -0.1339 0.9884
-1.8049 -4.3164 1.9068 0.0711 0.1339 -0.9884
4.9273 0.5001 -8.3082 0.7776 -0.5331 0.3334
-4.9273 -0.5001 8.3082 -0.7776 0.5331 -0.3334
10.9894 -0.1192 6.6562 -0.8941 -0.3706 -0.2514
-10.9894 0.1192 -6.6562 0.8941 0.3706 0.2514

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6289
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.598
_diffrn_reflns_theta_min         4.844
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      291(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5148
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -112.00 -12.00   1.00    1.80    --  -40.32 -57.00-150.00  100
  2  ω   -115.00 -16.00   1.00    1.80    --  -40.32 -38.00 120.00   99
  3  ω      1.00  81.00   1.00    1.80    --   40.32 -99.00   0.00   80
  4  ω     94.00 176.00   1.00    5.00    --  103.24 125.00   0.00   82
  5  ω     30.00 129.00   1.00    5.00    --  103.24 -45.00 -60.00   99
  6  ω     30.00 117.00   1.00    5.00    --  103.24-125.00-120.00   87
  7  ω     77.00 176.00   1.00    5.00    --  103.24  45.00  30.00   99
  8  ω     75.00 178.00   1.00    5.00    --  103.24  30.00 120.00  103
  9  ω     30.00  92.00   1.00    5.00    --  103.24 -45.00  90.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0170829000
_diffrn_orient_matrix_UB_12      -0.0566500000
_diffrn_orient_matrix_UB_13      -0.1071353000
_diffrn_orient_matrix_UB_21      -0.0535174000
_diffrn_orient_matrix_UB_22      0.0058330000
_diffrn_orient_matrix_UB_23      0.0327777000
_diffrn_orient_matrix_UB_31      -0.0030509000
_diffrn_orient_matrix_UB_32      0.2175323000
_diffrn_orient_matrix_UB_33      -0.0288425000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4197
_reflns_number_total             6289
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         1.812
_refine_diff_density_min         -1.261
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         6289
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1357
_refine_ls_R_factor_gt           0.0915
_refine_ls_restrained_S_all      1.114
_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)+(0.1343P)²+30.7556P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2747
_refine_ls_wR_factor_ref         0.3257
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.477(4)
 0.523(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H5WA,H5WB} of O5W
 At 1.5 times of:
  {H2WA,H2WB} of O2W, {H1WA,H1WB} of O1W, {H3WA,H3WB} of O3W, {H4WA,H4WB} of
  O4W, {H6WA,H6WB} of O6W
3. Restrained distances
 Cu2-H4WA \\sim Cu2-H4WB
 with sigma of 0.02
 Cu2-H3WA \\sim Cu2-H3WB
 with sigma of 0.02
 Cu1-H2WA_$1 \\sim Cu1-H2WB_$1
 with sigma of 0.02
 Cu1-H1WA \\sim Cu1-H1WB
 with sigma of 0.02
4.a Riding coordinates:
 O5W(H5WA,H5WB)
4.b Free rotating group:
 O4W(H4WA,H4WB), O2W(H2WA,H2WB), O1W(H1WA,H1WB), O6W(H6WA,H6WB), O3W(H3WA,H3WB)
4.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C4(H4), C10(H10), C15(H15), C18(H18), C13(H13), C11(H11), C2(H2),
 C5(H5), C8(H8), C6(H6), C7(H7), C1(H1), C3(H3)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Cu2 Cu 0.0000 -0.0952(4) -0.2500 0.0281(8) Uani 1 2 d DS T P . .
S2 S 0.10642(11) -0.4105(5) 0.0553(3) 0.0324(8) Uani 1 1 d . . . . .
N3 N 0.0000 0.197(2) -0.2500 0.023(3) Uani 1 2 d S T P . .
S1 S 0.39523(11) -0.4116(6) 0.0512(2) 0.0322(8) Uani 1 1 d . . . . .
N4 N 0.0000 -0.392(2) -0.2500 0.027(3) Uani 1 2 d S T P . .
C17 C 0.1597(5) -0.416(2) -0.1150(10) 0.036(3) Uani 1 1 d . . . . .
H17 H 0.1296 -0.4254 -0.1485 0.043 Uiso 1 1 calc R U . . .
O4W O 0.0644(4) -0.0945(16) -0.1700(7) 0.040(2) Uani 1 1 d G . . . .
H4WA H 0.0898 -0.0359 -0.1894 0.061 Uiso 1 1 d DG U . . .
H4WB H 0.0661 -0.0871 -0.1063 0.061 Uiso 1 1 d DG U . . .
C4 C 0.0138(4) -0.496(2) -0.1684(11) 0.033(3) Uani 1 1 d . . . . .
H4 H 0.0231 -0.4307 -0.1097 0.039 Uiso 1 1 calc R U . . .
O6 O 0.0798(4) -0.2345(16) 0.0223(8) 0.046(3) Uani 1 1 d . . . . .
C16 C 0.1619(5) -0.4055(19) -0.0101(10) 0.030(3) Uani 1 1 d . . . . .
C10 C 0.3366(5) -0.415(2) -0.1190(10) 0.035(3) Uani 1 1 d . . . . .
H10 H 0.3655 -0.4228 -0.1540 0.042 Uiso 1 1 calc R U . . .
C15 C 0.2056(5) -0.399(2) 0.0406(10) 0.031(3) Uani 1 1 d . . . . .
H15 H 0.2063 -0.3932 0.1104 0.037 Uiso 1 1 calc R U . . .
C12 C 0.2483(5) -0.4067(16) -0.1169(9) 0.030(3) Uani 1 1 d . . . . .
C18 C 0.2017(5) -0.411(2) -0.1687(10) 0.037(3) Uani 1 1 d . . . . .
H18 H 0.2001 -0.4107 -0.2386 0.044 Uiso 1 1 calc R U . . .
C13 C 0.2954(5) -0.398(2) 0.0390(8) 0.028(3) Uani 1 1 d . . . . .
H13 H 0.2969 -0.3886 0.1087 0.033 Uiso 1 1 calc R U . . .
C14 C 0.2499(5) -0.4010(16) -0.0120(9) 0.028(2) Uani 1 1 d . . . . .
C9 C 0.3380(5) -0.4088(19) -0.0139(9) 0.028(3) Uani 1 1 d . . . . .
C11 C 0.2927(5) -0.409(2) -0.1703(10) 0.037(3) Uani 1 1 d . . . . .
H11 H 0.2918 -0.4065 -0.2401 0.044 Uiso 1 1 calc R U . . .
Cu1 Cu 0.5000 -0.9056(4) 0.2500 0.0262(7) Uani 1 2 d DS T P . .
O2W O 0.4621(4) -0.9066(16) 0.1064(8) 0.046(3) Uani 1 1 d G . . . .
H2WA H 0.4468 -0.8069 0.0842 0.069 Uiso 1 1 d G U . . .
H2WB H 0.4448 -1.0029 0.0867 0.069 Uiso 1 1 d G U . . .
O1W O 0.5659(4) -0.9084(19) 0.1742(8) 0.047(3) Uani 1 1 d G . . . .
H1WA H 0.5935 -0.9505 0.1956 0.071 Uiso 1 1 d DG U . . .
H1WB H 0.5712 -0.8674 0.1152 0.071 Uiso 1 1 d DG U . . .
N1 N 0.5000 -1.208(2) 0.2500 0.019(3) Uani 1 2 d S T P . .
C2 C 0.4849(5) -1.305(2) 0.3294(8) 0.028(3) Uani 1 1 d . . . . .
H2 H 0.4741 -1.2374 0.3852 0.034 Uiso 1 1 calc R U . . .
C5 C 0.2967(7) -0.899(3) -0.0050(15) 0.057(5) Uani 1 1 d . . . . .
H5 H 0.3299 -0.8911 -0.0176 0.068 Uiso 1 1 calc R U . . .
C8 C 0.2024(7) -0.906(3) 0.025(2) 0.074(7) Uani 1 1 d . . . . .
H8 H 0.1694 -0.9088 0.0393 0.088 Uiso 1 1 calc R U . . .
N6 N 0.2161(7) -0.900(3) -0.0702(15) 0.074(5) Uani 1 1 d . . . . .
N5 N 0.2834(6) -0.911(2) 0.0878(12) 0.063(4) Uani 1 1 d . . . . .
C6 C 0.2641(8) -0.898(3) -0.0859(15) 0.066(6) Uani 1 1 d . . . . .
H6 H 0.2755 -0.8968 -0.1510 0.079 Uiso 1 1 calc R U . . .
C7 C 0.2362(8) -0.909(3) 0.1023(17) 0.071(6) Uani 1 1 d . . . . .
H7 H 0.2253 -0.9098 0.1678 0.086 Uiso 1 1 calc R U . . .
O5 O 0.0815(4) -0.5893(16) 0.0220(8) 0.047(3) Uani 1 1 d . . . . .
O2 O 0.4191(4) -0.5866(16) 0.0181(7) 0.044(3) Uani 1 1 d . . . . .
O4 O 0.1182(4) -0.4069(16) 0.1609(7) 0.042(2) Uani 1 1 d . . . . .
O3 O 0.3861(4) -0.4064(18) 0.1574(6) 0.044(3) Uani 1 1 d . . . . .
O1 O 0.4203(4) -0.2398(17) 0.0163(7) 0.046(3) Uani 1 1 d . . . . .
O6W O 0.1460(5) -0.933(2) -0.2344(11) 0.068(4) Uani 1 1 d G . . . .
H6WA H 0.1407 -0.8105 -0.2349 0.102 Uiso 1 1 d G U . . .
H6WB H 0.1694 -0.9476 -0.1920 0.102 Uiso 1 1 d G U . . .
O5W O 0.3516(5) -0.056(2) 0.2439(9) 0.072(4) Uani 1 1 d . . . . .
H5WA H 0.3576 -0.1672 0.2188 0.087 Uiso 1 1 d R U . . .
H5WB H 0.3415 0.0185 0.1967 0.087 Uiso 1 1 d R U . . .
C1 C 0.4853(5) -1.509(2) 0.3291(9) 0.033(3) Uani 1 1 d . . . . .
H1 H 0.4749 -1.5747 0.3857 0.040 Uiso 1 1 calc R U . . .
N2 N 0.5000 -1.612(2) 0.2500 0.020(3) Uani 1 2 d S T P . .
C3 C 0.0144(5) 0.305(2) -0.1705(11) 0.038(3) Uani 1 1 d . . . . .
H3 H 0.0254 0.2400 -0.1130 0.045 Uiso 1 1 calc R U . . .
O3W O 0.0395(4) -0.0943(14) -0.3933(9) 0.048(3) Uani 1 1 d G . . . .
H3WA H 0.0555 -0.1882 -0.4180 0.072 Uiso 1 1 d DG U . . .
H3WB H 0.0481 0.0051 -0.4267 0.072 Uiso 1 1 d DG 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
Cu2 N3 2.004(15) . ?
Cu2 N4 2.033(17) . ?
Cu2 O4W 2.038(10) 2_554 ?
Cu2 O4W 2.038(10) . ?
Cu2 O3W 2.216(10) . ?
Cu2 O3W 2.216(10) 2_554 ?
S2 O6 1.470(10) . ?
S2 C16 1.771(14) . ?
S2 O5 1.466(11) . ?
S2 O4 1.436(10) . ?
N3 C3 1.343(17) . ?
N3 C3 1.343(17) 2_554 ?
S1 C9 1.773(12) . ?
S1 O2 1.440(10) . ?
S1 O3 1.443(9) . ?
S1 O1 1.445(11) . ?
N4 C4 1.345(16) 2_554 ?
N4 C4 1.345(16) . ?
C17 H17 0.9300 . ?
C17 C16 1.398(17) . ?
C17 C18 1.37(2) . ?
O4W H4WA 0.8506 . ?
O4W H4WB 0.8501 . ?
C4 H4 0.9300 . ?
C4 C3 1.36(2) 1_545 ?
C16 C15 1.359(18) . ?
C10 H10 0.9300 . ?
C10 C9 1.400(16) . ?
C10 C11 1.370(19) . ?
C15 H15 0.9300 . ?
C15 C14 1.418(19) . ?
C12 C18 1.436(18) . ?
C12 C14 1.397(15) . ?
C12 C11 1.42(2) . ?
C18 H18 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.405(18) . ?
C13 C9 1.379(18) . ?
C11 H11 0.9300 . ?
Cu1 O2W 2.154(10) . ?
Cu1 O2W 2.154(10) 2_655 ?
Cu1 O1W 2.090(11) 2_655 ?
Cu1 O1W 2.090(11) . ?
Cu1 N1 2.073(16) . ?
Cu1 N2 2.013(15) 1_565 ?
O2W H2WA 0.8507 . ?
O2W H2WB 0.8503 . ?
O1W H1WA 0.8505 . ?
O1W H1WB 0.8501 . ?
N1 C2 1.323(15) 2_655 ?
N1 C2 1.323(15) . ?
C2 H2 0.9300 . ?
C2 C1 1.40(2) . ?
C5 H5 0.9300 . ?
C5 N5 1.30(2) . ?
C5 C6 1.38(3) . ?
C8 H8 0.9300 . ?
C8 N6 1.33(3) . ?
C8 C7 1.37(3) . ?
N6 C6 1.34(3) . ?
N5 C7 1.31(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
O6W H6WA 0.8502 . ?
O6W H6WB 0.8505 . ?
O5W H5WA 0.8499 . ?
O5W H5WB 0.8500 . ?
C1 H1 0.9300 . ?
C1 N2 1.340(17) . ?
N2 Cu1 2.013(15) 1_545 ?
N2 C1 1.340(17) 2_655 ?
C3 C4 1.36(2) 1_565 ?
C3 H3 0.9300 . ?
O3W H3WA 0.8502 . ?
O3W H3WB 0.8503 . ?

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
N3 Cu2 N4 180.0 . . ?
N3 Cu2 O4W 89.9(3) . 2_554 ?
N3 Cu2 O4W 89.9(3) . . ?
N3 Cu2 O3W 89.8(3) . 2_554 ?
N3 Cu2 O3W 89.8(3) . . ?
N4 Cu2 O4W 90.1(3) . . ?
N4 Cu2 O4W 90.1(3) . 2_554 ?
N4 Cu2 O3W 90.2(3) . . ?
N4 Cu2 O3W 90.2(3) . 2_554 ?
O4W Cu2 O4W 179.7(6) . 2_554 ?
O4W Cu2 O3W 90.9(5) . . ?
O4W Cu2 O3W 90.9(5) 2_554 2_554 ?
O4W Cu2 O3W 89.1(5) . 2_554 ?
O4W Cu2 O3W 89.1(5) 2_554 . ?
O3W Cu2 O3W 179.6(5) . 2_554 ?
O6 S2 C16 105.2(6) . . ?
O5 S2 O6 111.7(6) . . ?
O5 S2 C16 105.5(6) . . ?
O4 S2 O6 112.1(6) . . ?
O4 S2 C16 107.8(6) . . ?
O4 S2 O5 113.8(6) . . ?
C3 N3 Cu2 123.4(9) 2_554 . ?
C3 N3 Cu2 123.4(9) . . ?
C3 N3 C3 113.2(18) . 2_554 ?
O2 S1 C9 105.2(6) . . ?
O2 S1 O3 114.3(6) . . ?
O2 S1 O1 110.9(7) . . ?
O3 S1 C9 107.9(6) . . ?
O3 S1 O1 113.0(6) . . ?
O1 S1 C9 104.8(6) . . ?
C4 N4 Cu2 121.9(9) . . ?
C4 N4 Cu2 121.9(9) 2_554 . ?
C4 N4 C4 116.2(18) 2_554 . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C18 C17 C16 120.3(12) . . ?
Cu2 O4W H4WA 123.2 . . ?
Cu2 O4W H4WB 123.2 . . ?
H4WA O4W H4WB 104.5 . . ?
N4 C4 H4 119.5 . . ?
N4 C4 C3 121.0(15) . 1_545 ?
C3 C4 H4 119.5 1_545 . ?
C17 C16 S2 118.3(9) . . ?
C15 C16 S2 120.7(11) . . ?
C15 C16 C17 120.9(12) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C11 C10 C9 119.9(12) . . ?
C16 C15 H15 119.7 . . ?
C16 C15 C14 120.6(12) . . ?
C14 C15 H15 119.7 . . ?
C14 C12 C18 119.1(12) . . ?
C14 C12 C11 119.6(12) . . ?
C11 C12 C18 121.3(12) . . ?
C17 C18 C12 119.8(12) . . ?
C17 C18 H18 120.1 . . ?
C12 C18 H18 120.1 . . ?
C14 C13 H13 119.9 . . ?
C9 C13 H13 119.9 . . ?
C9 C13 C14 120.2(11) . . ?
C12 C14 C15 119.2(12) . . ?
C12 C14 C13 119.3(12) . . ?
C13 C14 C15 121.5(11) . . ?
C10 C9 S1 119.3(9) . . ?
C13 C9 S1 119.9(10) . . ?
C13 C9 C10 120.7(11) . . ?
C10 C11 C12 120.2(12) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
O2W Cu1 O2W 179.7(6) . 2_655 ?
O1W Cu1 O2W 91.4(4) 2_655 . ?
O1W Cu1 O2W 88.5(4) . . ?
O1W Cu1 O2W 91.4(4) . 2_655 ?
O1W Cu1 O2W 88.5(4) 2_655 2_655 ?
O1W Cu1 O1W 179.0(7) . 2_655 ?
N1 Cu1 O2W 89.8(3) . 2_655 ?
N1 Cu1 O2W 89.8(3) . . ?
N1 Cu1 O1W 89.5(4) . . ?
N1 Cu1 O1W 89.5(4) . 2_655 ?
N2 Cu1 O2W 90.2(3) 1_565 . ?
N2 Cu1 O2W 90.2(3) 1_565 2_655 ?
N2 Cu1 O1W 90.5(4) 1_565 . ?
N2 Cu1 O1W 90.5(4) 1_565 2_655 ?
N2 Cu1 N1 180.0 1_565 . ?
Cu1 O2W H2WA 122.0 . . ?
Cu1 O2W H2WB 122.0 . . ?
H2WA O2W H2WB 104.4 . . ?
Cu1 O1W H1WA 127.7 . . ?
Cu1 O1W H1WB 127.8 . . ?
H1WA O1W H1WB 104.5 . . ?
C2 N1 Cu1 120.1(8) 2_655 . ?
C2 N1 Cu1 120.1(8) . . ?
C2 N1 C2 119.8(17) 2_655 . ?
N1 C2 H2 120.1 . . ?
N1 C2 C1 119.8(12) . . ?
C1 C2 H2 120.1 . . ?
N5 C5 H5 118.3 . . ?
N5 C5 C6 123.4(19) . . ?
C6 C5 H5 118.3 . . ?
N6 C8 H8 119.5 . . ?
N6 C8 C7 121(2) . . ?
C7 C8 H8 119.5 . . ?
C8 N6 C6 116.7(19) . . ?
C5 N5 C7 116.1(19) . . ?
C5 C6 H6 120.1 . . ?
N6 C6 C5 120(2) . . ?
N6 C6 H6 120.1 . . ?
C8 C7 H7 118.6 . . ?
N5 C7 C8 123(2) . . ?
N5 C7 H7 118.6 . . ?
H6WA O6W H6WB 104.5 . . ?
H5WA O5W H5WB 108.0 . . ?
C2 C1 H1 118.9 . . ?
N2 C1 C2 122.2(13) . . ?
N2 C1 H1 118.9 . . ?
C1 N2 Cu1 121.9(9) 2_655 1_545 ?
C1 N2 Cu1 121.9(9) . 1_545 ?
C1 N2 C1 116.2(18) . 2_655 ?
N3 C3 C4 124.3(14) . 1_565 ?
N3 C3 H3 117.9 . . ?
C4 C3 H3 117.9 1_565 . ?
Cu2 O3W H3WA 126.8 . . ?
Cu2 O3W H3WB 127.0 . . ?
H3WA O3W H3WB 104.5 . . ?

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
Cu2 N3 C3 C4 -178.8(11) . . . 1_565 ?
Cu2 N4 C4 C3 -178.9(10) . . . 1_545 ?
S2 C16 C15 C14 178.1(10) . . . . ?
C17 C16 C15 C14 0(2) . . . . ?
C4 N4 C4 C3 1.1(10) 2_554 . . 1_545 ?
O6 S2 C16 C17 -62.6(12) . . . . ?
O6 S2 C16 C15 119.7(12) . . . . ?
C16 C17 C18 C12 3(2) . . . . ?
C16 C15 C14 C12 1.0(18) . . . . ?
C16 C15 C14 C13 -178.8(14) . . . . ?
C18 C17 C16 S2 179.6(12) . . . . ?
C18 C17 C16 C15 -3(2) . . . . ?
C18 C12 C14 C15 -0.2(17) . . . . ?
C18 C12 C14 C13 179.6(13) . . . . ?
C18 C12 C11 C10 -176.7(16) . . . . ?
C14 C12 C18 C17 -2(2) . . . . ?
C14 C12 C11 C10 3(2) . . . . ?
C14 C13 C9 S1 -178.3(10) . . . . ?
C14 C13 C9 C10 3(2) . . . . ?
C9 C10 C11 C12 -3(2) . . . . ?
C9 C13 C14 C15 177.1(14) . . . . ?
C9 C13 C14 C12 -2.7(19) . . . . ?
C11 C10 C9 S1 -178.8(13) . . . . ?
C11 C10 C9 C13 0(2) . . . . ?
C11 C12 C18 C17 177.7(16) . . . . ?
C11 C12 C14 C15 -179.9(13) . . . . ?
C11 C12 C14 C13 -0.1(18) . . . . ?
Cu1 N1 C2 C1 -179.6(9) . . . . ?
N1 C2 C1 N2 -1(2) . . . . ?
C2 N1 C2 C1 0.4(9) 2_655 . . . ?
C2 C1 N2 Cu1 -179.6(10) . . . 1_545 ?
C2 C1 N2 C1 0.4(10) . . . 2_655 ?
C5 N5 C7 C8 3(3) . . . . ?
C8 N6 C6 C5 -1(3) . . . . ?
N6 C8 C7 N5 -2(3) . . . . ?
N5 C5 C6 N6 3(3) . . . . ?
C6 C5 N5 C7 -4(3) . . . . ?
C7 C8 N6 C6 1(3) . . . . ?
O5 S2 C16 C17 55.7(12) . . . . ?
O5 S2 C16 C15 -122.0(12) . . . . ?
O2 S1 C9 C10 -57.0(12) . . . . ?
O2 S1 C9 C13 123.9(12) . . . . ?
O4 S2 C16 C17 177.6(10) . . . . ?
O4 S2 C16 C15 -0.1(13) . . . . ?
O3 S1 C9 C10 -179.4(11) . . . . ?
O3 S1 C9 C13 1.5(13) . . . . ?
O1 S1 C9 C10 60.0(12) . . . . ?
O1 S1 C9 C13 -119.1(12) . . . . ?
C3 N3 C3 C4 1.2(11) 2_554 . . 1_565 ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.897
_oxdiff_exptl_absorpt_empirical_full_min 0.536
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.477(4) 1999 9814 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.523(4) 1978 9814 nmt -1.0000 -0.0182 -0.0947 0.0014 -1.0033 0.0050 0.0004
0.0207 0.9966

_twin_special_details            
;
Component 2 rotated by 179.6843° 
around [-0.05 0.00 1.00] (reciprocal) or [0.00 0.01 1.00] (direct)
;
