# Supplementary Information (SI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 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_exp_9530
_database_code_depnum_ccdc_archive 'CCDC 2409296'
loop_
_audit_author_name
_audit_author_address
Cheng
;Henan university
China
;
_audit_update_record             
;
2024-12-11 deposited with the CCDC.	2026-01-30 downloaded from the CCDC.
;
_audit_creation_date             2024-11-21
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C3 H2 Cu N3 O2'
_chemical_formula_sum            'C3 H2 Cu N3 O2'
_chemical_formula_weight         175.62
_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'
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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   5.5158(8)
_cell_length_b                   7.1376(7)
_cell_length_c                   7.2533(9)
_cell_angle_alpha                71.282(10)
_cell_angle_beta                 70.403(12)
_cell_angle_gamma                75.462(10)
_cell_volume                     251.48(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    539
_cell_measurement_temperature    124(3)
_cell_measurement_theta_max      28.1630
_cell_measurement_theta_min      3.7230
_exptl_absorpt_coefficient_mu    4.247
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.319
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             172
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1549
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         3.05
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      124(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.8167
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -45.00   33.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852  -57.0000    0.0000 78

#__ type_ start__ end____ width___ exp.time_
  2 omega  -16.00   26.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852  -57.0000 -150.0000 42

#__ type_ start__ end____ width___ exp.time_
  3 omega  -50.00    5.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.8508  -57.0000 -120.0000 55

#__ type_ start__ end____ width___ exp.time_
  4 omega   -1.00   69.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852   57.0000  120.0000 70

#__ type_ start__ end____ width___ exp.time_
  5 omega   20.00   78.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852   57.0000 -180.0000 58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0973392000
_diffrn_orient_matrix_UB_12      -0.0033379000
_diffrn_orient_matrix_UB_13      -0.0420948000
_diffrn_orient_matrix_UB_21      0.0343801000
_diffrn_orient_matrix_UB_22      -0.1057282000
_diffrn_orient_matrix_UB_23      0.0198541000
_diffrn_orient_matrix_UB_31      -0.0920099000
_diffrn_orient_matrix_UB_32      -0.0103598000
_diffrn_orient_matrix_UB_33      0.0968837000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                763
_reflns_number_total             956
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.07
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         956
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0465P)²+0.0229P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.1030
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 -0.5000 1.0000 0.5000 0.0189(3) Uani 1 2 d S . .
Cu2 Cu 0.5000 0.5000 0.5000 0.0196(3) Uani 1 2 d S . .
C1 C 0.0012(6) 0.7527(5) 0.5082(5) 0.0128(9) Uani 1 1 d . . .
C3 C 0.1777(8) 0.6962(7) 0.2195(7) 0.0209(10) Uani 1 1 d . . .
H3 H 0.2977 0.6520 0.1070 0.025 Uiso 1 1 calc R . .
C2 C -0.0675(9) 0.8071(6) 0.2226(6) 0.0206(10) Uani 1 1 d . . .
H2 H -0.1454 0.8502 0.1142 0.025 Uiso 1 1 calc R . .
O1 O -0.2554(6) 0.8260(5) 0.8061(5) 0.0261(8) Uani 1 1 d . . .
O2 O 0.1423(6) 0.6688(5) 0.7915(5) 0.0264(8) Uani 1 1 d . . .
N3 N -0.0386(7) 0.7486(5) 0.7146(5) 0.0187(8) Uani 1 1 d . . .
N2 N 0.2201(6) 0.6606(5) 0.4022(5) 0.0169(8) Uani 1 1 d . . .
N1 N -0.1789(6) 0.8439(5) 0.4108(5) 0.0180(8) 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
Cu1 N1 1.871(3) 2_476 ?
Cu1 N1 1.871(3) . ?
Cu2 N2 1.877(3) 2_666 ?
Cu2 N2 1.877(3) . ?
C1 N3 1.430(5) . ?
C1 N2 1.336(4) . ?
C1 N1 1.327(5) . ?
C3 H3 0.9500 . ?
C3 C2 1.382(6) . ?
C3 N2 1.355(6) . ?
C2 H2 0.9500 . ?
C2 N1 1.378(5) . ?
O1 N3 1.244(5) . ?
O2 N3 1.231(5) . ?

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
N1 Cu1 N1 180.000(1) . 2_476 ?
N2 Cu2 N2 180.0(2) . 2_666 ?
N2 C1 N3 122.1(3) . . ?
N1 C1 N3 122.3(3) . . ?
N1 C1 N2 115.5(3) . . ?
C2 C3 H3 125.3 . . ?
N2 C3 H3 125.3 . . ?
N2 C3 C2 109.3(4) . . ?
C3 C2 H2 126.1 . . ?
N1 C2 C3 107.8(4) . . ?
N1 C2 H2 126.1 . . ?
O1 N3 C1 117.8(3) . . ?
O2 N3 C1 118.4(3) . . ?
O2 N3 O1 123.8(3) . . ?
C1 N2 Cu2 126.5(3) . . ?
C1 N2 C3 103.6(3) . . ?
C3 N2 Cu2 129.7(3) . . ?
C1 N1 Cu1 128.6(3) . . ?
C1 N1 C2 103.7(3) . . ?
C2 N1 Cu1 127.7(3) . . ?

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 C2 N1 Cu1 175.8(3) . . . . ?
C3 C2 N1 C1 -0.7(5) . . . . ?
C2 C3 N2 Cu2 173.7(3) . . . . ?
C2 C3 N2 C1 -0.7(5) . . . . ?
N3 C1 N2 Cu2 4.0(5) . . . . ?
N3 C1 N2 C3 178.6(4) . . . . ?
N3 C1 N1 Cu1 5.4(6) . . . . ?
N3 C1 N1 C2 -178.1(3) . . . . ?
N2 Cu2 N2 C1 -23(100) 2_666 . . . ?
N2 Cu2 N2 C3 164(100) 2_666 . . . ?
N2 C1 N3 O1 -174.9(4) . . . . ?
N2 C1 N3 O2 5.0(6) . . . . ?
N2 C1 N1 Cu1 -176.2(3) . . . . ?
N2 C1 N1 C2 0.3(5) . . . . ?
N2 C3 C2 N1 0.9(5) . . . . ?
N1 Cu1 N1 C1 13(100) 2_476 . . . ?
N1 Cu1 N1 C2 -163(100) 2_476 . . . ?
N1 C1 N3 O1 3.4(6) . . . . ?
N1 C1 N3 O2 -176.7(4) . . . . ?
N1 C1 N2 Cu2 -174.4(3) . . . . ?
N1 C1 N2 C3 0.2(4) . . . . ?

####################################################################### 
# 
# 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_exp_9249
_database_code_depnum_ccdc_archive 'CCDC 2409297'
loop_
_audit_author_name
_audit_author_address
Cheng
;Henan university
China
;
_audit_update_record             
;
2024-12-11 deposited with the CCDC.	2026-01-30 downloaded from the CCDC.
;
_audit_creation_date             2024-07-04
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.25(C12 H12 Cu4 N8 S4), 0.25(O)'
_chemical_formula_sum            'C3 H3 Cu N2 O0.25 S'
_chemical_formula_weight         166.67
_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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   9.3872(7)
_cell_length_b                   10.0512(8)
_cell_length_c                   11.4157(11)
_cell_angle_alpha                113.516(8)
_cell_angle_beta                 93.457(7)
_cell_angle_gamma                97.122(6)
_cell_volume                     972.87(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1171
_cell_measurement_temperature    118.8(2)
_cell_measurement_theta_max      25.5730
_cell_measurement_theta_min      3.8360
_exptl_absorpt_coefficient_mu    4.766
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.276
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_av_unetI/netI     0.1629
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6996
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.88
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      118.8(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_measured_fraction_theta_max 0.8061
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -8.00   24.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       15.8508  -37.0000  -60.0000 32

#__ type_ start__ end____ width___ exp.time_
  2 omega  -22.00   23.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.7727  -99.0000 -180.0000 45

#__ type_ start__ end____ width___ exp.time_
  3 omega    0.00   79.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       15.8508   57.0000   60.0000 79

#__ type_ start__ end____ width___ exp.time_
  4 omega   47.00   73.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       15.8508   57.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega   37.00   67.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       15.8508  178.0000  -60.0000 30

#__ type_ start__ end____ width___ exp.time_
  6 omega  -52.00   43.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       15.8508  -77.0000  -60.0000 95

#__ type_ start__ end____ width___ exp.time_
  7 omega   32.00   80.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       15.8508 -178.0000 -120.0000 48
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0616795000
_diffrn_orient_matrix_UB_12      -0.0245564000
_diffrn_orient_matrix_UB_13      -0.0296464000
_diffrn_orient_matrix_UB_21      -0.0393007000
_diffrn_orient_matrix_UB_22      -0.0723534000
_diffrn_orient_matrix_UB_23      -0.0315267000
_diffrn_orient_matrix_UB_31      -0.0231347000
_diffrn_orient_matrix_UB_32      0.0156183000
_diffrn_orient_matrix_UB_33      -0.0527877000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2268
_reflns_number_total             3713
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.07
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         1.325
_refine_diff_density_min         -1.010
_refine_diff_density_rms         0.213
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3713
_refine_ls_number_restraints     239
_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_gt           0.0724
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0125P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1364
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.25128(13) 0.79283(13) 0.19257(12) 0.0198(3) Uani 1 1 d U . .
Cu2 Cu 0.07165(13) 0.91002(13) 0.37234(12) 0.0225(3) Uani 1 1 d U . .
Cu3 Cu 0.03783(13) 1.01906(14) 0.16394(12) 0.0237(3) Uani 1 1 d U . .
Cu4 Cu -0.03250(13) 0.67620(14) 0.04678(12) 0.0229(3) Uani 1 1 d U . .
S1 S 0.3082(3) 0.9924(3) 0.3831(2) 0.0203(5) Uani 1 1 d U . .
S3 S -0.1189(3) 0.9965(3) 0.3039(2) 0.0196(5) Uani 1 1 d U . .
S2 S 0.1210(3) 0.5723(3) 0.1500(2) 0.0180(5) Uani 1 1 d U . .
S4 S 0.0577(2) 0.8365(3) -0.0368(2) 0.0182(5) Uani 1 1 d U . .
C1 C 0.3165(10) 1.1438(10) 0.3376(9) 0.0179(14) Uani 1 1 d U . .
N8 N 0.3294(8) 0.8034(8) 0.0376(7) 0.0157(10) Uani 1 1 d U . .
N2 N 0.2199(8) 1.1620(8) 0.2593(7) 0.0177(11) Uani 1 1 d U . .
C7 C -0.2337(10) 0.8268(11) 0.2354(9) 0.0210(15) Uani 1 1 d U . .
C4 C 0.0195(9) 0.5904(10) 0.2783(9) 0.0162(12) Uani 1 1 d U . .
N7 N 0.3163(8) 0.8563(9) -0.1307(8) 0.0228(14) Uani 1 1 d U . .
H7 H 0.2801 0.8776 -0.1928 0.027 Uiso 1 1 calc R . .
N4 N -0.0011(8) 0.7145(9) 0.3705(8) 0.0198(11) Uani 1 1 d U . .
N3 N -0.0523(8) 0.4756(9) 0.2921(8) 0.0213(14) Uani 1 1 d U . .
H3 H -0.0528 0.3828 0.2411 0.026 Uiso 1 1 calc R . .
N1 N 0.4194(9) 1.2628(9) 0.3949(8) 0.0223(15) Uani 1 1 d U . .
H1 H 0.4928 1.2746 0.4517 0.027 Uiso 1 1 calc R . .
N6 N -0.2108(8) 0.7070(8) 0.1353(7) 0.0168(11) Uani 1 1 d U . .
C5 C -0.1255(10) 0.5240(11) 0.3981(10) 0.0247(18) Uani 1 1 d U . .
H5 H -0.1868 0.4668 0.4298 0.030 Uiso 1 1 calc R . .
C8 C -0.4192(10) 0.6554(11) 0.2106(10) 0.0222(18) Uani 1 1 d U . .
H8 H -0.5060 0.6054 0.2226 0.027 Uiso 1 1 calc R . .
C10 C 0.2411(10) 0.8337(10) -0.0399(9) 0.0182(13) Uani 1 1 d U . .
C3 C 0.2645(10) 1.2977(11) 0.2633(10) 0.0222(17) Uani 1 1 d U . .
H3A H 0.2168 1.3404 0.2145 0.027 Uiso 1 1 calc R . .
C9 C -0.3274(10) 0.5998(11) 0.1208(10) 0.0187(16) Uani 1 1 d U . .
H9 H -0.3414 0.5015 0.0573 0.022 Uiso 1 1 calc R . .
C12 C 0.4646(10) 0.8059(11) -0.0070(9) 0.0208(16) Uani 1 1 d U . .
H12 H 0.5488 0.7863 0.0296 0.025 Uiso 1 1 calc R . .
C6 C -0.0893(10) 0.6752(11) 0.4478(9) 0.0223(16) Uani 1 1 d U . .
H6 H -0.1203 0.7420 0.5238 0.027 Uiso 1 1 calc R . .
N5 N -0.3578(8) 0.7987(9) 0.2789(8) 0.0217(15) Uani 1 1 d U . .
H5A H -0.3945 0.8632 0.3423 0.026 Uiso 1 1 calc R . .
C11 C 0.4578(10) 0.8403(11) -0.1098(10) 0.0257(18) Uani 1 1 d U . .
H11 H 0.5344 0.8512 -0.1576 0.031 Uiso 1 1 calc R . .
C2 C 0.3866(10) 1.3635(11) 0.3466(9) 0.0197(17) Uani 1 1 d U . .
H2 H 0.4390 1.4588 0.3676 0.024 Uiso 1 1 calc R . .
O O 0.3034(8) 0.7293(8) 0.4936(8) 0.045(2) 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
Cu1 Cu2 2.7246(17) . ?
Cu1 Cu4 2.8939(17) . ?
Cu1 S1 2.270(3) . ?
Cu1 S2 2.246(3) . ?
Cu1 N8 1.992(8) . ?
Cu2 Cu3 3.0063(19) . ?
Cu2 S1 2.250(3) . ?
Cu2 S3 2.307(2) . ?
Cu2 N4 1.990(9) . ?
Cu3 S3 2.293(3) . ?
Cu3 S4 2.620(3) 2_575 ?
Cu3 S4 2.331(3) . ?
Cu3 N2 2.022(8) . ?
Cu4 S2 2.389(3) . ?
Cu4 S2 2.599(3) 2_565 ?
Cu4 S4 2.283(3) . ?
Cu4 N6 2.000(8) . ?
S1 C1 1.788(10) . ?
S3 C7 1.750(10) . ?
S2 Cu4 2.599(3) 2_565 ?
S2 C4 1.756(10) . ?
S4 Cu3 2.620(3) 2_575 ?
S4 C10 1.727(9) . ?
C1 N2 1.314(10) . ?
C1 N1 1.344(12) . ?
N8 C10 1.324(10) . ?
N8 C12 1.397(12) . ?
N2 C3 1.358(12) . ?
C7 N6 1.340(11) . ?
C7 N5 1.336(12) . ?
C4 N4 1.319(11) . ?
C4 N3 1.333(12) . ?
N7 H7 0.8800 . ?
N7 C10 1.364(12) . ?
N7 C11 1.375(11) . ?
N4 C6 1.381(13) . ?
N3 H3 0.8800 . ?
N3 C5 1.373(12) . ?
N1 H1 0.8800 . ?
N1 C2 1.387(11) . ?
N6 C9 1.389(12) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(13) . ?
C8 H8 0.9500 . ?
C8 C9 1.369(13) . ?
C8 N5 1.363(12) . ?
C3 H3A 0.9500 . ?
C3 C2 1.355(12) . ?
C9 H9 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.350(13) . ?
C6 H6 0.9500 . ?
N5 H5A 0.8800 . ?
C11 H11 0.9500 . ?
C2 H2 0.9500 . ?

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
Cu2 Cu1 Cu4 77.23(5) . . ?
S1 Cu1 Cu2 52.59(7) . . ?
S1 Cu1 Cu4 126.44(8) . . ?
S2 Cu1 Cu2 87.05(8) . . ?
S2 Cu1 Cu4 53.60(7) . . ?
S2 Cu1 S1 129.14(11) . . ?
N8 Cu1 Cu2 143.35(19) . . ?
N8 Cu1 Cu4 89.6(2) . . ?
N8 Cu1 S1 118.4(2) . . ?
N8 Cu1 S2 112.5(2) . . ?
Cu1 Cu2 Cu3 70.29(4) . . ?
S1 Cu2 Cu1 53.28(7) . . ?
S1 Cu2 Cu3 84.11(8) . . ?
S1 Cu2 S3 126.24(11) . . ?
S3 Cu2 Cu1 115.19(9) . . ?
S3 Cu2 Cu3 48.98(7) . . ?
N4 Cu2 Cu1 91.9(2) . . ?
N4 Cu2 Cu3 129.8(2) . . ?
N4 Cu2 S1 122.8(2) . . ?
N4 Cu2 S3 108.7(2) . . ?
S3 Cu3 Cu2 49.40(6) . . ?
S3 Cu3 S4 125.56(10) . . ?
S3 Cu3 S4 111.37(9) . 2_575 ?
S4 Cu3 Cu2 111.15(7) . . ?
S4 Cu3 Cu2 159.21(7) 2_575 . ?
S4 Cu3 S4 86.09(8) . 2_575 ?
N2 Cu3 Cu2 84.5(2) . . ?
N2 Cu3 S3 111.2(2) . . ?
N2 Cu3 S4 98.3(2) . 2_575 ?
N2 Cu3 S4 116.7(2) . . ?
S2 Cu4 Cu1 49.18(7) . . ?
S2 Cu4 Cu1 129.45(7) 2_565 . ?
S2 Cu4 S2 93.73(9) . 2_565 ?
S4 Cu4 Cu1 78.25(7) . . ?
S4 Cu4 S2 105.60(10) . 2_565 ?
S4 Cu4 S2 122.12(10) . . ?
N6 Cu4 Cu1 120.6(2) . . ?
N6 Cu4 S2 108.4(2) . . ?
N6 Cu4 S2 101.4(2) . 2_565 ?
N6 Cu4 S4 119.7(2) . . ?
Cu2 S1 Cu1 74.14(9) . . ?
C1 S1 Cu1 103.5(3) . . ?
C1 S1 Cu2 106.0(3) . . ?
Cu3 S3 Cu2 81.62(9) . . ?
C7 S3 Cu2 95.6(3) . . ?
C7 S3 Cu3 110.9(4) . . ?
Cu1 S2 Cu4 77.22(9) . . ?
Cu1 S2 Cu4 138.56(12) . 2_565 ?
Cu4 S2 Cu4 86.27(9) . 2_565 ?
C4 S2 Cu1 108.1(3) . . ?
C4 S2 Cu4 96.5(3) . . ?
C4 S2 Cu4 111.4(3) . 2_565 ?
Cu3 S4 Cu3 93.91(8) . 2_575 ?
Cu4 S4 Cu3 138.81(11) . 2_575 ?
Cu4 S4 Cu3 85.19(10) . . ?
C10 S4 Cu3 112.0(3) . 2_575 ?
C10 S4 Cu3 104.9(3) . . ?
C10 S4 Cu4 108.0(3) . . ?
N2 C1 S1 126.5(8) . . ?
N2 C1 N1 112.0(8) . . ?
N1 C1 S1 121.0(7) . . ?
C10 N8 Cu1 116.5(6) . . ?
C10 N8 C12 106.6(8) . . ?
C12 N8 Cu1 136.3(6) . . ?
C1 N2 Cu3 125.7(7) . . ?
C1 N2 C3 105.7(8) . . ?
C3 N2 Cu3 128.5(6) . . ?
N6 C7 S3 126.1(8) . . ?
N5 C7 S3 123.6(7) . . ?
N5 C7 N6 110.3(9) . . ?
N4 C4 S2 126.5(8) . . ?
N4 C4 N3 110.5(9) . . ?
N3 C4 S2 123.0(7) . . ?
C10 N7 H7 125.4 . . ?
C10 N7 C11 109.2(8) . . ?
C11 N7 H7 125.4 . . ?
C4 N4 Cu2 122.3(7) . . ?
C4 N4 C6 106.1(9) . . ?
C6 N4 Cu2 131.3(7) . . ?
C4 N3 H3 125.1 . . ?
C4 N3 C5 109.7(8) . . ?
C5 N3 H3 125.1 . . ?
C1 N1 H1 126.9 . . ?
C1 N1 C2 106.2(8) . . ?
C2 N1 H1 126.9 . . ?
C7 N6 Cu4 127.9(7) . . ?
C7 N6 C9 104.7(8) . . ?
C9 N6 Cu4 126.5(6) . . ?
N3 C5 H5 128.0 . . ?
N3 C5 C6 103.9(10) . . ?
C6 C5 H5 128.0 . . ?
C9 C8 H8 127.8 . . ?
N5 C8 H8 127.8 . . ?
N5 C8 C9 104.4(9) . . ?
N8 C10 S4 127.4(8) . . ?
N8 C10 N7 109.0(8) . . ?
N7 C10 S4 123.5(7) . . ?
N2 C3 H3A 124.8 . . ?
C2 C3 N2 110.3(8) . . ?
C2 C3 H3A 124.8 . . ?
N6 C9 H9 124.7 . . ?
C8 C9 N6 110.6(9) . . ?
C8 C9 H9 124.7 . . ?
N8 C12 H12 125.1 . . ?
C11 C12 N8 109.8(8) . . ?
C11 C12 H12 125.1 . . ?
N4 C6 C5 109.7(9) . . ?
N4 C6 H6 125.1 . . ?
C5 C6 H6 125.1 . . ?
C7 N5 C8 110.0(8) . . ?
C7 N5 H5A 125.0 . . ?
C8 N5 H5A 125.0 . . ?
N7 C11 H11 127.3 . . ?
C12 C11 N7 105.4(9) . . ?
C12 C11 H11 127.3 . . ?
N1 C2 H2 127.1 . . ?
C3 C2 N1 105.7(9) . . ?
C3 C2 H2 127.1 . . ?

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
Cu1 Cu2 Cu3 S3 155.63(10) . . . . ?
Cu1 Cu2 Cu3 S4 -179.3(2) . . . 2_575 ?
Cu1 Cu2 Cu3 S4 36.32(8) . . . . ?
Cu1 Cu2 Cu3 N2 -80.3(2) . . . . ?
Cu1 Cu2 S1 C1 99.8(3) . . . . ?
Cu1 Cu2 S3 Cu3 -25.42(10) . . . . ?
Cu1 Cu2 S3 C7 85.0(4) . . . . ?
Cu1 Cu2 N4 C4 -15.3(7) . . . . ?
Cu1 Cu2 N4 C6 171.8(8) . . . . ?
Cu1 Cu4 S2 Cu4 -141.73(11) . . . 2_565 ?
Cu1 Cu4 S2 C4 107.2(3) . . . . ?
Cu1 Cu4 S4 Cu3 -68.94(6) . . . . ?
Cu1 Cu4 S4 Cu3 -159.38(16) . . . 2_575 ?
Cu1 Cu4 S4 C10 35.1(3) . . . . ?
Cu1 Cu4 N6 C7 37.5(8) . . . . ?
Cu1 Cu4 N6 C9 -130.1(7) . . . . ?
Cu1 S1 C1 N2 48.1(9) . . . . ?
Cu1 S1 C1 N1 -139.9(7) . . . . ?
Cu1 S2 C4 N4 12.7(8) . . . . ?
Cu1 S2 C4 N3 -169.6(7) . . . . ?
Cu1 N8 C10 S4 -11.2(11) . . . . ?
Cu1 N8 C10 N7 172.0(6) . . . . ?
Cu1 N8 C12 C11 -169.1(7) . . . . ?
Cu2 Cu1 Cu4 S2 -95.82(9) . . . . ?
Cu2 Cu1 Cu4 S2 -148.99(10) . . . 2_565 ?
Cu2 Cu1 Cu4 S4 110.37(7) . . . . ?
Cu2 Cu1 Cu4 N6 -7.3(3) . . . . ?
Cu2 Cu1 S1 C1 -103.1(3) . . . . ?
Cu2 Cu1 S2 Cu4 76.30(6) . . . . ?
Cu2 Cu1 S2 Cu4 145.34(14) . . . 2_565 ?
Cu2 Cu1 S2 C4 -16.4(3) . . . . ?
Cu2 Cu1 N8 C10 -34.1(8) . . . . ?
Cu2 Cu1 N8 C12 135.4(7) . . . . ?
Cu2 Cu3 S3 C7 -92.9(3) . . . . ?
Cu2 Cu3 S4 Cu3 168.05(8) . . . 2_575 ?
Cu2 Cu3 S4 Cu4 29.36(9) . . . . ?
Cu2 Cu3 S4 C10 -78.0(3) . . . . ?
Cu2 Cu3 N2 C1 22.9(7) . . . . ?
Cu2 Cu3 N2 C3 -152.8(9) . . . . ?
Cu2 S1 C1 N2 -28.9(9) . . . . ?
Cu2 S1 C1 N1 143.0(7) . . . . ?
Cu2 S3 C7 N6 -63.8(8) . . . . ?
Cu2 S3 C7 N5 115.1(8) . . . . ?
Cu2 N4 C6 C5 171.9(6) . . . . ?
Cu3 Cu2 S1 Cu1 -69.76(6) . . . . ?
Cu3 Cu2 S1 C1 30.0(3) . . . . ?
Cu3 Cu2 S3 C7 110.4(4) . . . . ?
Cu3 Cu2 N4 C4 50.4(7) . . . . ?
Cu3 Cu2 N4 C6 -122.4(8) . . . . ?
Cu3 S3 C7 N6 19.4(9) . . . . ?
Cu3 S3 C7 N5 -161.7(7) . . . . ?
Cu3 S4 C10 N8 162.2(7) 2_575 . . . ?
Cu3 S4 C10 N8 61.7(9) . . . . ?
Cu3 S4 C10 N7 -21.4(10) 2_575 . . . ?
Cu3 S4 C10 N7 -121.9(8) . . . . ?
Cu3 N2 C3 C2 174.9(6) . . . . ?
Cu4 Cu1 Cu2 Cu3 -62.52(4) . . . . ?
Cu4 Cu1 Cu2 S1 -160.06(9) . . . . ?
Cu4 Cu1 Cu2 S3 -42.40(9) . . . . ?
Cu4 Cu1 Cu2 N4 69.4(2) . . . . ?
Cu4 Cu1 S1 Cu2 24.42(11) . . . . ?
Cu4 Cu1 S1 C1 -78.7(3) . . . . ?
Cu4 Cu1 S2 Cu4 69.04(14) . . . 2_565 ?
Cu4 Cu1 S2 C4 -92.7(3) . . . . ?
Cu4 Cu1 N8 C10 33.6(6) . . . . ?
Cu4 Cu1 N8 C12 -156.9(9) . . . . ?
Cu4 S2 C4 N4 -154.5(7) 2_565 . . . ?
Cu4 S2 C4 N4 -65.9(8) . . . . ?
Cu4 S2 C4 N3 23.3(8) 2_565 . . . ?
Cu4 S2 C4 N3 111.8(7) . . . . ?
Cu4 S4 C10 N8 -28.0(9) . . . . ?
Cu4 S4 C10 N7 148.4(8) . . . . ?
Cu4 N6 C9 C8 170.4(6) . . . . ?
S1 Cu1 Cu2 Cu3 97.54(9) . . . . ?
S1 Cu1 Cu2 S3 117.66(12) . . . . ?
S1 Cu1 Cu2 N4 -130.6(2) . . . . ?
S1 Cu1 Cu4 S2 -168.67(12) . . . 2_565 ?
S1 Cu1 Cu4 S2 -115.50(13) . . . . ?
S1 Cu1 Cu4 S4 90.69(12) . . . . ?
S1 Cu1 Cu4 N6 -27.0(3) . . . . ?
S1 Cu1 S2 Cu4 179.62(12) . . . 2_565 ?
S1 Cu1 S2 Cu4 110.58(11) . . . . ?
S1 Cu1 S2 C4 17.9(3) . . . . ?
S1 Cu1 N8 C10 -98.5(6) . . . . ?
S1 Cu1 N8 C12 70.9(9) . . . . ?
S1 Cu2 Cu3 S3 -151.35(11) . . . . ?
S1 Cu2 Cu3 S4 -126.3(2) . . . 2_575 ?
S1 Cu2 Cu3 S4 89.33(10) . . . . ?
S1 Cu2 Cu3 N2 -27.3(2) . . . . ?
S1 Cu2 S3 Cu3 36.25(14) . . . . ?
S1 Cu2 S3 C7 146.6(4) . . . . ?
S1 Cu2 N4 C4 -61.7(7) . . . . ?
S1 Cu2 N4 C6 125.4(7) . . . . ?
S1 C1 N2 Cu3 -2.2(12) . . . . ?
S1 C1 N2 C3 174.3(7) . . . . ?
S1 C1 N1 C2 -174.4(7) . . . . ?
S3 Cu2 Cu3 S4 -119.32(12) . . . . ?
S3 Cu2 Cu3 S4 25.1(2) . . . 2_575 ?
S3 Cu2 Cu3 N2 124.1(2) . . . . ?
S3 Cu2 S1 Cu1 -96.41(12) . . . . ?
S3 Cu2 S1 C1 3.4(4) . . . . ?
S3 Cu2 N4 C4 102.1(6) . . . . ?
S3 Cu2 N4 C6 -70.7(8) . . . . ?
S3 Cu3 S4 Cu3 113.58(11) . . . 2_575 ?
S3 Cu3 S4 Cu4 -25.11(12) . . . . ?
S3 Cu3 S4 C10 -132.5(4) . . . . ?
S3 Cu3 N2 C1 65.3(7) . . . . ?
S3 Cu3 N2 C3 -110.4(8) . . . . ?
S3 C7 N6 Cu4 7.6(12) . . . . ?
S3 C7 N6 C9 177.4(7) . . . . ?
S3 C7 N5 C8 -176.8(7) . . . . ?
S2 Cu1 Cu2 Cu3 -115.83(7) . . . . ?
S2 Cu1 Cu2 S1 146.63(11) . . . . ?
S2 Cu1 Cu2 S3 -95.71(11) . . . . ?
S2 Cu1 Cu2 N4 16.0(2) . . . . ?
S2 Cu1 Cu4 S2 -53.17(15) . . . 2_565 ?
S2 Cu1 Cu4 S4 -153.81(10) . . . . ?
S2 Cu1 Cu4 N6 88.5(3) . . . . ?
S2 Cu1 S1 Cu2 -45.08(12) . . . . ?
S2 Cu1 S1 C1 -148.2(3) . . . . ?
S2 Cu1 N8 C10 83.5(6) . . . . ?
S2 Cu1 N8 C12 -107.1(9) . . . . ?
S2 Cu4 S2 Cu1 141.73(11) 2_565 . . . ?
S2 Cu4 S2 Cu4 0.0 2_565 . . 2_565 ?
S2 Cu4 S2 C4 -111.1(4) 2_565 . . . ?
S2 Cu4 S4 Cu3 72.61(17) 2_565 . . 2_575 ?
S2 Cu4 S4 Cu3 177.39(14) . . . 2_575 ?
S2 Cu4 S4 Cu3 163.06(7) 2_565 . . . ?
S2 Cu4 S4 Cu3 -92.17(11) . . . . ?
S2 Cu4 S4 C10 -92.9(4) 2_565 . . . ?
S2 Cu4 S4 C10 11.9(4) . . . . ?
S2 Cu4 N6 C7 90.4(8) . . . . ?
S2 Cu4 N6 C7 -171.7(7) 2_565 . . . ?
S2 Cu4 N6 C9 -77.3(7) . . . . ?
S2 Cu4 N6 C9 20.6(8) 2_565 . . . ?
S2 C4 N4 Cu2 4.5(11) . . . . ?
S2 C4 N4 C6 178.9(7) . . . . ?
S2 C4 N3 C5 -177.8(6) . . . . ?
S4 Cu3 S3 Cu2 -170.70(8) 2_575 . . . ?
S4 Cu3 S3 Cu2 88.37(11) . . . . ?
S4 Cu3 S3 C7 96.4(3) 2_575 . . . ?
S4 Cu3 S3 C7 -4.5(3) . . . . ?
S4 Cu3 S4 Cu3 0.0 2_575 . . 2_575 ?
S4 Cu3 S4 Cu4 -138.69(11) 2_575 . . . ?
S4 Cu3 S4 C10 114.0(4) 2_575 . . . ?
S4 Cu3 N2 C1 -177.9(7) 2_575 . . . ?
S4 Cu3 N2 C1 -88.1(8) . . . . ?
S4 Cu3 N2 C3 96.2(8) . . . . ?
S4 Cu3 N2 C3 6.4(9) 2_575 . . . ?
S4 Cu4 S2 Cu1 30.68(12) . . . . ?
S4 Cu4 S2 Cu4 -111.05(11) . . . 2_565 ?
S4 Cu4 S2 C4 137.9(3) . . . . ?
S4 Cu4 N6 C7 -56.2(8) . . . . ?
S4 Cu4 N6 C9 136.2(7) . . . . ?
C1 N2 C3 C2 -1.5(11) . . . . ?
C1 N1 C2 C3 0.4(11) . . . . ?
N8 Cu1 Cu2 Cu3 9.0(4) . . . . ?
N8 Cu1 Cu2 S1 -88.5(4) . . . . ?
N8 Cu1 Cu2 S3 29.1(4) . . . . ?
N8 Cu1 Cu2 N4 140.9(4) . . . . ?
N8 Cu1 Cu4 S2 65.5(2) . . . 2_565 ?
N8 Cu1 Cu4 S2 118.7(2) . . . . ?
N8 Cu1 Cu4 S4 -35.1(2) . . . . ?
N8 Cu1 Cu4 N6 -152.8(3) . . . . ?
N8 Cu1 S1 Cu2 137.3(2) . . . . ?
N8 Cu1 S1 C1 34.2(4) . . . . ?
N8 Cu1 S2 Cu4 -71.7(2) . . . . ?
N8 Cu1 S2 Cu4 -2.7(3) . . . 2_565 ?
N8 Cu1 S2 C4 -164.4(4) . . . . ?
N8 C12 C11 N7 -1.2(11) . . . . ?
N2 Cu3 S3 Cu2 -62.2(2) . . . . ?
N2 Cu3 S3 C7 -155.0(4) . . . . ?
N2 Cu3 S4 Cu3 -97.3(3) . . . 2_575 ?
N2 Cu3 S4 Cu4 124.0(3) . . . . ?
N2 Cu3 S4 C10 16.6(4) . . . . ?
N2 C1 N1 C2 -1.3(11) . . . . ?
N2 C3 C2 N1 0.7(11) . . . . ?
C7 N6 C9 C8 0.5(10) . . . . ?
C4 N4 C6 C5 -1.9(10) . . . . ?
C4 N3 C5 C6 -1.4(10) . . . . ?
N4 Cu2 Cu3 S3 80.2(3) . . . . ?
N4 Cu2 Cu3 S4 105.3(3) . . . 2_575 ?
N4 Cu2 Cu3 S4 -39.1(3) . . . . ?
N4 Cu2 Cu3 N2 -155.7(3) . . . . ?
N4 Cu2 S1 Cu1 64.5(3) . . . . ?
N4 Cu2 S1 C1 164.3(4) . . . . ?
N4 Cu2 S3 Cu3 -126.9(3) . . . . ?
N4 Cu2 S3 C7 -16.5(4) . . . . ?
N4 C4 N3 C5 0.3(10) . . . . ?
N3 C4 N4 Cu2 -173.5(6) . . . . ?
N3 C4 N4 C6 0.9(10) . . . . ?
N3 C5 C6 N4 2.0(10) . . . . ?
N1 C1 N2 Cu3 -174.8(6) . . . . ?
N1 C1 N2 C3 1.7(11) . . . . ?
N6 Cu4 S2 Cu1 -114.9(2) . . . . ?
N6 Cu4 S2 Cu4 103.4(2) . . . 2_565 ?
N6 Cu4 S2 C4 -7.7(4) . . . . ?
N6 Cu4 S4 Cu3 49.7(3) . . . . ?
N6 Cu4 S4 Cu3 -40.7(3) . . . 2_575 ?
N6 Cu4 S4 C10 153.8(4) . . . . ?
N6 C7 N5 C8 2.2(11) . . . . ?
C10 N8 C12 C11 1.1(11) . . . . ?
C10 N7 C11 C12 0.9(11) . . . . ?
C9 C8 N5 C7 -1.8(10) . . . . ?
C12 N8 C10 S4 176.4(8) . . . . ?
C12 N8 C10 N7 -0.5(10) . . . . ?
N5 C7 N6 Cu4 -171.4(6) . . . . ?
N5 C7 N6 C9 -1.6(10) . . . . ?
N5 C8 C9 N6 0.8(10) . . . . ?
C11 N7 C10 S4 -177.3(7) . . . . ?
C11 N7 C10 N8 -0.3(11) . . . . ?

####################################################################### 
# 
# 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_exp_9318
_database_code_depnum_ccdc_archive 'CCDC 2409298'
loop_
_audit_author_name
_audit_author_address
Cheng
;Henan university
China
;
_audit_update_record             
;
2024-12-11 deposited with the CCDC.	2026-01-30 downloaded from the CCDC.
;
_audit_creation_date             2024-09-05
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C4.5 H6 Cu N3 S1.5), 2(N O3)'
_chemical_formula_sum            'C9 H12 Cu2 N8 O6 S3'
_chemical_formula_weight         551.53
_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'
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'
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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z+1/2'
4 '-x, y+1/2, -z'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 '-x-1/2, y-1/2, z-1/2'
8 'x, -y-1/2, z'

_cell_length_a                   6.4398(3)
_cell_length_b                   30.1326(17)
_cell_length_c                   9.1697(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1779.37(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1472
_cell_measurement_temperature    118.65(10)
_cell_measurement_theta_max      27.4000
_cell_measurement_theta_min      4.0940
_exptl_absorpt_coefficient_mu    2.792
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.059
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4825
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.87
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      118.65(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9953
_diffrn_measured_fraction_theta_max 0.8711
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -46.00   -3.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.0070  -57.0000 -180.0000 86

#__ type_ start__ end____ width___ exp.time_
  2 omega  -76.00  -50.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.0070  -57.0000 -180.0000 52

#__ type_ start__ end____ width___ exp.time_
  3 omega  -50.00   29.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852  -37.0000  -90.0000 158
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0526894000
_diffrn_orient_matrix_UB_12      0.0176818000
_diffrn_orient_matrix_UB_13      -0.0351707000
_diffrn_orient_matrix_UB_21      0.0802066000
_diffrn_orient_matrix_UB_22      0.0147775000
_diffrn_orient_matrix_UB_23      0.0211000000
_diffrn_orient_matrix_UB_31      0.0539968000
_diffrn_orient_matrix_UB_32      -0.0047391000
_diffrn_orient_matrix_UB_33      -0.0656595000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1523
_reflns_number_total             1757
_reflns_odcompleteness_completeness 99.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.07
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         1757
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0325
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0275P)²+0.8110P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0727
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.15714(6) 0.311407(12) 0.21842(4) 0.02412(14) Uani 1 1 d . . .
S2 S 0.31423(14) 0.2500 0.12485(11) 0.0179(2) Uani 1 2 d S . .
S1 S -0.12791(11) 0.33722(2) 0.10728(8) 0.01968(19) Uani 1 1 d . . .
N2 N -0.1201(3) 0.41810(8) 0.2506(3) 0.0188(5) Uani 1 1 d . . .
H2 H -0.0978 0.4072 0.3383 0.023 Uiso 1 1 calc R . .
O3 O 0.3606(3) 0.44020(7) -0.1185(3) 0.0342(6) Uani 1 1 d . . .
N4 N 0.3286(3) 0.39989(9) -0.1303(3) 0.0229(6) Uani 1 1 d . . .
C3 C -0.1750(4) 0.46528(10) 0.0736(3) 0.0250(7) Uani 1 1 d . . .
H3 H -0.1967 0.4917 0.0190 0.030 Uiso 1 1 calc R . .
N1 N -0.1722(3) 0.42268(8) 0.0195(3) 0.0205(5) Uani 1 1 d . . .
H1 H -0.1898 0.4154 -0.0726 0.025 Uiso 1 1 calc R . .
O1 O 0.2660(3) 0.38292(7) -0.2473(2) 0.0292(5) Uani 1 1 d . . .
C5 C 0.2244(4) 0.27239(10) -0.2890(3) 0.0240(7) Uani 1 1 d . . .
H5 H 0.2119 0.2912 -0.3718 0.029 Uiso 1 1 calc R . .
O2 O 0.3589(3) 0.37423(7) -0.0215(2) 0.0254(5) Uani 1 1 d . . .
C4 C 0.2593(6) 0.2500 -0.0603(4) 0.0166(8) Uani 1 2 d S . .
N3 N 0.2461(3) 0.28568(8) -0.1461(2) 0.0194(5) Uani 1 1 d . . .
H3A H 0.2505 0.3134 -0.1161 0.023 Uiso 1 1 calc R . .
C2 C -0.1413(4) 0.46259(10) 0.2179(3) 0.0234(7) Uani 1 1 d . . .
H2A H -0.1335 0.4867 0.2846 0.028 Uiso 1 1 calc R . .
C1 C -0.1388(4) 0.39415(10) 0.1284(3) 0.0178(6) 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
Cu1 S2 2.2767(7) . ?
Cu1 S1 2.2391(8) . ?
Cu1 S1 2.2530(8) 6_656 ?
S2 Cu1 2.2767(7) 8_565 ?
S2 C4 1.734(4) . ?
S1 Cu1 2.2530(8) 6_556 ?
S1 C1 1.728(3) . ?
N2 H2 0.8800 . ?
N2 C2 1.381(4) . ?
N2 C1 1.338(4) . ?
O3 N4 1.237(3) . ?
N4 O1 1.255(3) . ?
N4 O2 1.277(3) . ?
C3 H3 0.9500 . ?
C3 N1 1.377(4) . ?
C3 C2 1.343(4) . ?
N1 H1 0.8800 . ?
N1 C1 1.336(4) . ?
C5 C5 1.349(6) 8_565 ?
C5 H5 0.9500 . ?
C5 N3 1.377(4) . ?
C4 N3 1.335(3) . ?
C4 N3 1.335(3) 8_565 ?
N3 H3A 0.8800 . ?
C2 H2A 0.9500 . ?

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
S1 Cu1 S2 105.96(3) 6_656 . ?
S1 Cu1 S2 118.37(3) . . ?
S1 Cu1 S1 134.96(4) . 6_656 ?
Cu1 S2 Cu1 108.73(4) 8_565 . ?
C4 S2 Cu1 106.16(7) . . ?
C4 S2 Cu1 106.16(7) . 8_565 ?
Cu1 S1 Cu1 93.49(3) . 6_556 ?
C1 S1 Cu1 103.78(9) . 6_556 ?
C1 S1 Cu1 109.09(9) . . ?
C2 N2 H2 125.3 . . ?
C1 N2 H2 125.3 . . ?
C1 N2 C2 109.4(2) . . ?
O3 N4 O1 121.9(3) . . ?
O3 N4 O2 120.0(3) . . ?
O1 N4 O2 118.0(3) . . ?
N1 C3 H3 126.4 . . ?
C2 C3 H3 126.4 . . ?
C2 C3 N1 107.2(3) . . ?
C3 N1 H1 125.3 . . ?
C1 N1 C3 109.4(2) . . ?
C1 N1 H1 125.3 . . ?
C5 C5 H5 126.5 8_565 . ?
C5 C5 N3 106.90(16) 8_565 . ?
N3 C5 H5 126.5 . . ?
N3 C4 S2 126.18(17) . . ?
N3 C4 S2 126.18(17) 8_565 . ?
N3 C4 N3 107.2(3) 8_565 . ?
C5 N3 H3A 125.3 . . ?
C4 N3 C5 109.5(3) . . ?
C4 N3 H3A 125.3 . . ?
N2 C2 H2A 126.6 . . ?
C3 C2 N2 106.8(3) . . ?
C3 C2 H2A 126.6 . . ?
N2 C1 S1 128.7(2) . . ?
N1 C1 S1 124.2(2) . . ?
N1 C1 N2 107.1(3) . . ?

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
Cu1 S2 C4 N3 -36.3(3) 8_565 . . 8_565 ?
Cu1 S2 C4 N3 -151.9(3) . . . 8_565 ?
Cu1 S2 C4 N3 151.9(3) 8_565 . . . ?
Cu1 S2 C4 N3 36.3(3) . . . . ?
Cu1 S1 C1 N2 48.5(3) 6_556 . . . ?
Cu1 S1 C1 N2 -50.2(3) . . . . ?
Cu1 S1 C1 N1 -130.3(2) 6_556 . . . ?
Cu1 S1 C1 N1 131.0(2) . . . . ?
S2 Cu1 S1 Cu1 105.24(3) . . . 6_556 ?
S2 Cu1 S1 C1 -148.88(10) . . . . ?
S2 C4 N3 C5 173.0(3) . . . . ?
S1 Cu1 S2 Cu1 102.56(4) 6_656 . . 8_565 ?
S1 Cu1 S2 Cu1 -85.67(5) . . . 8_565 ?
S1 Cu1 S2 C4 -143.61(11) 6_656 . . . ?
S1 Cu1 S2 C4 28.17(12) . . . . ?
S1 Cu1 S1 Cu1 -85.98(6) 6_656 . . 6_556 ?
S1 Cu1 S1 C1 19.91(11) 6_656 . . . ?
C3 N1 C1 S1 179.00(19) . . . . ?
C3 N1 C1 N2 -0.1(3) . . . . ?
N1 C3 C2 N2 -0.6(3) . . . . ?
C5 C5 N3 C4 0.1(2) 8_565 . . . ?
N3 C4 N3 C5 -0.1(4) 8_565 . . . ?
C2 N2 C1 S1 -179.3(2) . . . . ?
C2 N2 C1 N1 -0.3(3) . . . . ?
C2 C3 N1 C1 0.4(3) . . . . ?
C1 N2 C2 C3 0.5(3) . . . . ?

