# Supplementary Information (SI) for Journal of Materials Chemistry C.
# 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_oxa_2024
_database_code_depnum_ccdc_archive 'CCDC 2471018'
loop_
_audit_author_name
_audit_author_address
'Anna Dolega'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2025-07-08 deposited with the CCDC.	2026-05-22 downloaded from the CCDC.
;

_audit_creation_date             2024-03-26T18:37:16-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C14 H14 Cl4 Cu N4 O2'
_chemical_formula_weight         475.63

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
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                   17.4866(7)
_cell_length_b                   8.7279(5)
_cell_length_c                   12.0090(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.365(3)
_cell_angle_gamma                90
_cell_volume                     1821.53(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    25453
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      29.64

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.307
_exptl_crystal_size_min          0.227
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             956
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 10 1 0.1183
6 -10 1 0.1092
-30 -2 -23 0.1721
30 -2 1 0.197
30 11 -4 0.1701
-15 -1 1 0.2098
30 -14 23 0.1424


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.802
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
        Structure Analysis", published in
        F. R. Ahmed (Editor), "Crystallographic Computing",
        Munksgaard, Copenhagen (1970), 255 - 270
;
_exptl_absorpt_correction_T_min  0.4362
_exptl_absorpt_correction_T_max  0.7043

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_number            11459
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.344
_diffrn_reflns_theta_max         29.251
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.993
_reflns_Friedel_coverage         0
_reflns_number_total             2463
_reflns_number_gt                2167
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_cell_refinement       
;
        X-Area Recipe 1.34.0.0 (STOE, 2019)
;
_computing_data_reduction        
;
        X-Area Integrate 1.77.0.0 (STOE, 2019)
        X-Area X-Red32 1.65.0.0 (STOE, 2018)
;
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image
processing, for the correction and scaling of reflection intensities and
        for outlier rejection, version 1.88, Darmstadt 2019
;

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     other

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0539P)²+4.0050P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2463
_refine_ls_number_parameters     126
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0965
_refine_ls_wR_factor_gt          0.0898
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_restrained_S_all      1.05
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.091

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 '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'
C C 0.0033 0.0016 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.5 0.38999(4) 0.25 0.02019(11) Uani 1 2 d S T P . .
Cl1 Cl 0.43277(3) 0.55017(6) 0.34764(4) 0.02310(13) Uani 1 1 d . . . . .
Cl2 Cl 0.45091(3) 0.22439(6) 0.11629(4) 0.02626(14) Uani 1 1 d . . . . .
O1 O 0.33662(10) 0.18076(19) 0.65322(14) 0.0274(3) Uani 1 1 d . . . . .
N1 N 0.38201(11) 0.3695(2) 0.55777(17) 0.0245(4) Uani 1 1 d . . . . .
H1 H 0.408(2) 0.409(4) 0.518(3) 0.042(9) Uiso 1 1 d . . . . .
N2 N 0.45584(13) 0.1443(2) 0.59758(19) 0.0302(4) Uani 1 1 d . . . . .
H2A H 0.492(2) 0.174(4) 0.563(3) 0.045(9) Uiso 1 1 d . . . . .
H2B H 0.4541(17) 0.043(4) 0.618(3) 0.035(8) Uiso 1 1 d . . . . .
C1 C 0.39545(13) 0.2310(3) 0.60063(19) 0.0255(4) Uani 1 1 d . . . . .
C2 C 0.28103(13) 0.2971(3) 0.64165(19) 0.0251(4) Uani 1 1 d . . . . .
C7 C 0.30863(13) 0.4157(3) 0.58151(19) 0.0247(4) Uani 1 1 d . . . . .
C6 C 0.26569(14) 0.5455(3) 0.5562(2) 0.0308(5) Uani 1 1 d . . . . .
H6 H 0.284235 0.627815 0.514926 0.037 Uiso 1 1 calc R U . . .
C3 C 0.21003(14) 0.2973(3) 0.6807(2) 0.0300(5) Uani 1 1 d . . . . .
H3 H 0.192121 0.214154 0.721823 0.036 Uiso 1 1 calc R U . . .
C4 C 0.16649(14) 0.4285(3) 0.6553(2) 0.0314(5) Uani 1 1 d . . . . .
H4 H 0.116886 0.435864 0.680082 0.038 Uiso 1 1 calc R U . . .
C5 C 0.19324(14) 0.5495(3) 0.5947(2) 0.0327(5) Uani 1 1 d . . . . .
H5 H 0.161422 0.636792 0.57912 0.039 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 Cl1 2.2399(5) 2_655 ?
Cu1 Cl1 2.2399(5) . ?
Cu1 Cl2 2.2580(6) . ?
Cu1 Cl2 2.2580(6) 2_655 ?
O1 C1 1.339(3) . ?
O1 C2 1.402(3) . ?
N1 C1 1.324(3) . ?
N1 C7 1.404(3) . ?
N2 C1 1.303(3) . ?
C2 C3 1.375(3) . ?
C2 C7 1.379(3) . ?
C7 C6 1.375(3) . ?
C6 C5 1.396(3) . ?
C3 C4 1.390(4) . ?
C4 C5 1.392(4) . ?

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
Cl1 Cu1 Cl1 102.76(3) 2_655 . ?
Cl1 Cu1 Cl2 101.972(19) 2_655 . ?
Cl1 Cu1 Cl2 126.269(19) . . ?
Cl1 Cu1 Cl2 126.27(2) 2_655 2_655 ?
Cl1 Cu1 Cl2 101.971(19) . 2_655 ?
Cl2 Cu1 Cl2 100.40(3) . 2_655 ?
C1 O1 C2 106.05(17) . . ?
C1 N1 C7 108.05(19) . . ?
N2 C1 N1 128.9(2) . . ?
N2 C1 O1 119.4(2) . . ?
N1 C1 O1 111.7(2) . . ?
C3 C2 C7 124.0(2) . . ?
C3 C2 O1 127.5(2) . . ?
C7 C2 O1 108.43(19) . . ?
C6 C7 C2 121.3(2) . . ?
C6 C7 N1 132.9(2) . . ?
C2 C7 N1 105.8(2) . . ?
C7 C6 C5 116.1(2) . . ?
C2 C3 C4 114.8(2) . . ?
C3 C4 C5 122.1(2) . . ?
C4 C5 C6 121.6(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 Cl1 0.78(4) 2.46(4) 3.184(2) 154(3) . yes
N2 H2A Cl1 0.83(4) 2.90(4) 3.325(2) 114(3) 5_666 yes
N2 H2A Cl2 0.83(4) 2.51(4) 3.267(2) 151(3) 2_655 yes
N2 H2B Cl2 0.92(3) 2.33(3) 3.228(2) 164(3) 6_556 yes


####################################################################### 
# 
# 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_thia_2024
_database_code_depnum_ccdc_archive 'CCDC 2471019'
loop_
_audit_author_name
_audit_author_address
'Anna Dolega'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2025-07-08 deposited with the CCDC.	2026-05-22 downloaded from the CCDC.
;

_audit_creation_date             2024-03-26T18:50:34-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C14 H14 Cl4 Cu N4 S2'
_chemical_formula_weight         507.75

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.9352(3)
_cell_length_b                   9.7138(4)
_cell_length_c                   13.9419(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.775(3)
_cell_angle_gamma                90
_cell_volume                     930.59(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    28762
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      29.62

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       irregular
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.077
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             510
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
10 30 -17 0.0555
30 -16 17 0.0553
-30 -5 26 0.0342
-1 -15 -14 0.0611
-6 30 11 0.0632
-30 -3 19 0.032
30 6 5 0.0448


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.978
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
        Structure Analysis", published in
        F. R. Ahmed (Editor), "Crystallographic Computing",
        Munksgaard, Copenhagen (1970), 255 - 270
;
_exptl_absorpt_correction_T_min  0.7276
_exptl_absorpt_correction_T_max  0.9125

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_unetI/netI     0.0125
_diffrn_reflns_number            11965
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.563
_diffrn_reflns_theta_max         29.203
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.991
_reflns_Friedel_coverage         0
_reflns_number_total             2512
_reflns_number_gt                2302
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_cell_refinement       
;
        X-Area Recipe 1.34.0.0 (STOE, 2019)
;
_computing_data_reduction        
;
        X-Area Integrate 1.77.0.0 (STOE, 2019)
        X-Area X-Red32 1.65.0.0 (STOE, 2018)
;
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image
processing, for the correction and scaling of reflection intensities and
        for outlier rejection, version 1.88, Darmstadt 2019
;

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     other

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0268P)²+1.1082P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2512
_refine_ls_number_parameters     127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.066
_refine_ls_wR_factor_gt          0.0635
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.076

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.5 1 0.5 0.01749(8) Uani 1 2 d S . P . .
Cl1 Cl 0.72869(6) 0.86372(5) 0.58491(3) 0.02213(10) Uani 1 1 d . . . . .
Cl2 Cl 0.36938(7) 1.04218(5) 0.63820(3) 0.02365(10) Uani 1 1 d . . . . .
S1 S 0.69124(7) 0.37318(5) 0.36079(3) 0.02195(10) Uani 1 1 d . . . . .
N1 N 0.7160(2) 0.58401(17) 0.47240(11) 0.0184(3) Uani 1 1 d . . . . .
H1 H 0.715(3) 0.653(2) 0.4932(14) 0.001(4) Uiso 1 1 d . . . . .
N2 N 0.6104(2) 0.63711(18) 0.31033(12) 0.0235(3) Uani 1 1 d . . . . .
C7 C 0.7781(2) 0.47438(18) 0.53392(12) 0.0173(3) Uani 1 1 d . . . . .
C2 C 0.7771(2) 0.34976(18) 0.48402(13) 0.0188(3) Uani 1 1 d . . . . .
C1 C 0.6680(2) 0.54952(19) 0.37944(12) 0.0189(3) Uani 1 1 d . . . . .
C6 C 0.8355(3) 0.4811(2) 0.63313(13) 0.0212(3) Uani 1 1 d . . . . .
H6 H 0.834671 0.565867 0.66706 0.025 Uiso 1 1 calc R U . . .
C3 C 0.8401(3) 0.2285(2) 0.53180(14) 0.0231(4) Uani 1 1 d . . . . .
H3 H 0.843628 0.14402 0.497786 0.028 Uiso 1 1 calc R U . . .
C4 C 0.8977(3) 0.2360(2) 0.63120(14) 0.0254(4) Uani 1 1 d . . . . .
H4 H 0.940279 0.154828 0.665757 0.03 Uiso 1 1 calc R U . . .
C5 C 0.8942(3) 0.3599(2) 0.68109(14) 0.0250(4) Uani 1 1 d . . . . .
H5 H 0.932609 0.361506 0.74912 0.03 Uiso 1 1 calc R U . . .
H2A H 0.583(4) 0.610(3) 0.253(2) 0.043(8) Uiso 1 1 d . . . . .
H2B H 0.607(4) 0.719(3) 0.324(2) 0.039(7) Uiso 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 Cl1 2.2718(4) 3_676 ?
Cu1 Cl1 2.2718(4) . ?
Cu1 Cl2 2.2745(4) . ?
Cu1 Cl2 2.2745(4) 3_676 ?
S1 C1 1.7433(19) . ?
S1 C2 1.7554(19) . ?
N1 C1 1.336(2) . ?
N1 C7 1.398(2) . ?
N1 H1 0.73(2) . ?
N2 C1 1.307(2) . ?
N2 H2A 0.83(3) . ?
N2 H2B 0.82(3) . ?
C7 C6 1.388(2) . ?
C7 C2 1.396(2) . ?
C2 C3 1.394(3) . ?
C6 C5 1.387(3) . ?
C6 H6 0.95 . ?
C3 C4 1.391(3) . ?
C3 H3 0.95 . ?
C4 C5 1.392(3) . ?
C4 H4 0.95 . ?
C5 H5 0.95 . ?

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
Cl1 Cu1 Cl1 179.999(18) 3_676 . ?
Cl1 Cu1 Cl2 90.373(16) 3_676 . ?
Cl1 Cu1 Cl2 89.628(16) . . ?
Cl1 Cu1 Cl2 89.627(16) 3_676 3_676 ?
Cl1 Cu1 Cl2 90.372(16) . 3_676 ?
Cl2 Cu1 Cl2 180 . 3_676 ?
C1 S1 C2 90.42(8) . . ?
C1 N1 C7 114.81(16) . . ?
C1 N1 H1 126.8(15) . . ?
C7 N1 H1 118.4(15) . . ?
C1 N2 H2A 120(2) . . ?
C1 N2 H2B 118(2) . . ?
H2A N2 H2B 121(3) . . ?
C6 C7 C2 121.25(17) . . ?
C6 C7 N1 126.75(16) . . ?
C2 C7 N1 111.99(15) . . ?
C3 C2 C7 120.96(16) . . ?
C3 C2 S1 128.33(14) . . ?
C7 C2 S1 110.70(13) . . ?
N2 C1 N1 124.27(17) . . ?
N2 C1 S1 123.71(14) . . ?
N1 C1 S1 112.03(14) . . ?
C5 C6 C7 117.78(17) . . ?
C5 C6 H6 121.1 . . ?
C7 C6 H6 121.1 . . ?
C4 C3 C2 117.46(18) . . ?
C4 C3 H3 121.3 . . ?
C2 C3 H3 121.3 . . ?
C3 C4 C5 121.38(18) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 121.11(18) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?

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
C1 N1 C7 C6 -179.76(17) . . . . ?
C1 N1 C7 C2 0.1(2) . . . . ?
C6 C7 C2 C3 -2.2(3) . . . . ?
N1 C7 C2 C3 177.91(15) . . . . ?
C6 C7 C2 S1 178.29(13) . . . . ?
N1 C7 C2 S1 -1.62(18) . . . . ?
C1 S1 C2 C3 -177.48(17) . . . . ?
C1 S1 C2 C7 2.01(13) . . . . ?
C7 N1 C1 N2 -178.56(16) . . . . ?
C7 N1 C1 S1 1.42(19) . . . . ?
C2 S1 C1 N2 178.02(16) . . . . ?
C2 S1 C1 N1 -1.96(13) . . . . ?
C2 C7 C6 C5 0.7(3) . . . . ?
N1 C7 C6 C5 -179.38(16) . . . . ?
C7 C2 C3 C4 2.0(3) . . . . ?
S1 C2 C3 C4 -178.53(14) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C7 C6 C5 C4 0.8(3) . . . . ?
C3 C4 C5 C6 -0.9(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 Cl1 0.73(2) 2.41(2) 3.1327(17) 171.1(19) . yes
C3 H3 Cl2 0.95 2.88 3.703(2) 145.7 3_666 yes
N2 H2A Cl1 0.83(3) 2.69(3) 3.3535(18) 138(2) 4_575 yes
N2 H2A Cl2 0.83(3) 2.51(3) 3.2406(18) 146(3) 4_575 yes
N2 H2B Cl2 0.82(3) 2.38(3) 3.1957(19) 174(3) 3_676 yes



# END of CIF
