# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_rc160a
_audit_block_doi                 10.5517/ccdc.csd.cc2mmvlq
_database_code_depnum_ccdc_archive 'CCDC 2432154'
loop_
_audit_author_name
_audit_author_address
'Ankur Khapre'
;University of Hyderabad
India
;
_audit_update_record             
;
2025-03-18 deposited with the CCDC.	2025-06-30 downloaded from the CCDC.
;
_audit_creation_date             2025-03-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        
Poly[di-μ-iodo-bis(3,5-dibromopyridine)dicopper(I)]
_chemical_formula_moiety         'C5 H3 Br2 Cu I N'
_chemical_formula_sum            'C5 H3 Br2 Cu I N'
_chemical_formula_weight         427.34
_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'
Br Br -0.2901 2.4595 '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'
I I -0.4742 1.8119 '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'

_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           15
_space_group_name_H-M_alt        C2/c
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_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                   22.069(4)
_cell_length_b                   4.2178(7)
_cell_length_c                   19.750(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.324(10)
_cell_angle_gamma                90
_cell_volume                     1830.5(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8738
_cell_measurement_temperature    297.00
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.533
_shelx_estimated_absorpt_T_min   0.161
_exptl_absorpt_coefficient_mu    14.418
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.3491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1473 before and 0.0714 after correction.
The Ratio of minimum to maximum transmission is 0.4681.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_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    3.101
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20668
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.762
_diffrn_reflns_theta_min         2.649
_diffrn_ambient_temperature      297.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1802
_reflns_number_total             2378
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.948
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         2378
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0191P)²+16.1907P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0732
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
I1 I 0.42900(2) -0.22857(8) 0.43084(2) 0.03294(11) Uani 1 1 d . . . . .
Br1 Br 0.40650(4) 0.79186(17) 0.76570(3) 0.0576(2) Uani 1 1 d . . . . .
Cu1 Cu 0.45986(3) 0.25979(17) 0.50846(3) 0.03873(18) Uani 1 1 d . . . . .
Br2 Br 0.22415(3) 0.0952(2) 0.60695(4) 0.0685(2) Uani 1 1 d . . . . .
N1 N 0.4023(2) 0.3127(11) 0.5843(2) 0.0347(10) Uani 1 1 d . . . . .
C1 C 0.4188(3) 0.4859(14) 0.6396(3) 0.0385(13) Uani 1 1 d . . . . .
H1 H 0.458404 0.562344 0.645996 0.046 Uiso 1 1 calc R U . . .
C5 C 0.3455(3) 0.2026(13) 0.5760(3) 0.0403(13) Uani 1 1 d . . . . .
H5 H 0.333581 0.080155 0.537882 0.048 Uiso 1 1 calc R U . . .
C4 C 0.3038(3) 0.2648(15) 0.6223(3) 0.0443(14) Uani 1 1 d . . . . .
C3 C 0.3206(3) 0.4435(15) 0.6791(3) 0.0464(15) Uani 1 1 d . . . . .
H3 H 0.293202 0.487303 0.710869 0.056 Uiso 1 1 calc R U . . .
C2 C 0.3793(3) 0.5552(13) 0.6875(3) 0.0390(13) 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
I1 Cu1 2.6197(8) . ?
I1 Cu1 2.6316(9) 5_656 ?
I1 Cu1 2.6976(9) 1_545 ?
Br1 C2 1.889(6) . ?
Cu1 N1 2.064(4) . ?
Br2 C4 1.895(6) . ?
N1 C1 1.337(7) . ?
N1 C5 1.332(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.374(7) . ?
C5 H5 0.9300 . ?
C5 C4 1.381(8) . ?
C4 C3 1.374(9) . ?
C3 H3 0.9300 . ?
C3 C2 1.374(8) . ?

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
Cu1 I1 Cu1 65.93(3) . 5_656 ?
Cu1 I1 Cu1 104.96(3) . 1_545 ?
Cu1 I1 Cu1 61.68(3) 5_656 1_545 ?
I1 Cu1 I1 114.07(3) . 5_656 ?
I1 Cu1 I1 104.96(3) . 1_565 ?
I1 Cu1 I1 118.32(3) 5_656 1_565 ?
I1 Cu1 Cu1 130.37(4) . 5_666 ?
I1 Cu1 Cu1 56.84(3) 5_656 5_656 ?
I1 Cu1 Cu1 57.97(3) 1_565 5_666 ?
I1 Cu1 Cu1 60.35(3) 5_656 5_666 ?
I1 Cu1 Cu1 132.35(4) 1_565 5_656 ?
I1 Cu1 Cu1 57.24(3) . 5_656 ?
Cu1 Cu1 Cu1 97.94(4) 5_666 5_656 ?
N1 Cu1 I1 106.59(13) . 5_656 ?
N1 Cu1 I1 100.71(13) . 1_565 ?
N1 Cu1 I1 111.43(13) . . ?
N1 Cu1 Cu1 126.73(13) . 5_656 ?
N1 Cu1 Cu1 117.29(13) . 5_666 ?
C1 N1 Cu1 120.8(4) . . ?
C5 N1 Cu1 120.6(4) . . ?
C5 N1 C1 118.2(5) . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.5(5) . . ?
C2 C1 H1 118.8 . . ?
N1 C5 H5 119.0 . . ?
N1 C5 C4 121.9(5) . . ?
C4 C5 H5 119.0 . . ?
C5 C4 Br2 119.2(5) . . ?
C3 C4 Br2 120.9(4) . . ?
C3 C4 C5 119.9(6) . . ?
C4 C3 H3 121.1 . . ?
C2 C3 C4 117.9(5) . . ?
C2 C3 H3 121.1 . . ?
C1 C2 Br1 120.1(5) . . ?
C1 C2 C3 119.6(5) . . ?
C3 C2 Br1 120.3(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
Cu1 N1 C1 C2 172.7(4) . . . . ?
Cu1 N1 C5 C4 -172.6(4) . . . . ?
Br2 C4 C3 C2 179.1(4) . . . . ?
N1 C1 C2 Br1 178.3(4) . . . . ?
N1 C1 C2 C3 0.2(8) . . . . ?
N1 C5 C4 Br2 -179.4(4) . . . . ?
N1 C5 C4 C3 -0.4(9) . . . . ?
C1 N1 C5 C4 0.6(8) . . . . ?
C5 N1 C1 C2 -0.5(8) . . . . ?
C5 C4 C3 C2 0.2(9) . . . . ?
C4 C3 C2 Br1 -178.1(4) . . . . ?
C4 C3 C2 C1 -0.1(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_rc153_0m
_database_code_depnum_ccdc_archive 'CCDC 2434224'
loop_
_audit_author_name
_audit_author_address
'Ankur Khapre'
;University of Hyderabad
India
;
_audit_update_record             
;
2025-03-26 deposited with the CCDC.	2025-06-30 downloaded from the CCDC.
;
_audit_creation_date             2025-03-26
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        
Poly[di-μ-iodo-bis(3-bromo-5iodopyridine)dicopper(I)]
_chemical_formula_moiety         'C5 H3 Br Cl Cu I N'
_chemical_formula_sum            'C5 H3 Br Cl Cu I N'
_chemical_formula_weight         382.88
_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'
Br Br -0.2901 2.4595 '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'
I I -0.4742 1.8119 '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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_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                   21.9464(17)
_cell_length_b                   4.2129(3)
_cell_length_c                   19.5034(15)
_cell_angle_alpha                90
_cell_angle_beta                 95.950(3)
_cell_angle_gamma                90
_cell_volume                     1793.5(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    252.00
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.557
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1576 before and 0.0914 after correction.
The Ratio of minimum to maximum transmission is 0.4253.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.836
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0778
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20677
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         2.100
_diffrn_ambient_temperature      252.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-V Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1603
_reflns_number_total             1962
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         1962
_refine_ls_number_restraints     91
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0226
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0317P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0568
_refine_ls_wR_factor_ref         0.0589
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Br1-C2A \\sim Br-C4B
 with sigma of 0.02
 Cl1-C4A \\sim Cl-C2B
 with sigma of 0.02
 N1-C1A \\sim N1-C5B
 with sigma of 0.02
 N1-C5A \\sim N1-C1B
 with sigma of 0.02
 C1A-C2A \\sim C5B-C4B
 with sigma of 0.02
 C5A-C4A \\sim C1B-C2B
 with sigma of 0.02
 C2A-C3A \\sim C4B-C3B
 with sigma of 0.02
 C3A-C4A \\sim C3B-C2B
 with sigma of 0.02
 Br1-C1A \\sim Br-C5B
 with sigma of 0.04
 Br1-C3A \\sim Br-C3B
 with sigma of 0.04
 Cl1-C5A \\sim Cl-C1B
 with sigma of 0.04
 Cl1-C3A \\sim Cl-C3B
 with sigma of 0.04
 N1-C2A \\sim N1-C4B
 with sigma of 0.04
 N1-C4A \\sim N1-C2B
 with sigma of 0.04
 C1A-C3A \\sim C5B-C3B
 with sigma of 0.04
 C5A-C3A \\sim C1B-C3B
 with sigma of 0.04
 C2A-C4A \\sim C4B-C2B
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Br \\sim Cl \\sim C1B \\sim C4B \\sim C3B \\sim C2B \\sim C5B: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Br1 \\sim Cl1 \\sim C1A \\sim C5A \\sim C2A \\sim C3A \\sim C4A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 Br1, C2A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Br)=Sof(Cl)=Sof(C1B)=Sof(H1B)=Sof(C4B)=Sof(C3B)=Sof(H3B)=Sof(C2B)=
 Sof(C5B)=Sof(H5B)=1-FVAR(1)
 Sof(Br1)=Sof(Cl1)=Sof(C1A)=Sof(H1A)=Sof(C5A)=Sof(H5A)=Sof(C2A)=Sof(C3A)=
 Sof(H3A)=Sof(C4A)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C5A(H5A), C3A(H3A), C1B(H1B), C3B(H3B), C5B(H5B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
I1 I 0.57231(2) -0.23139(4) 0.56991(2) 0.03618(9) Uani 1 1 d . . . . .
Cu1 Cu 0.54015(2) 0.25783(8) 0.49161(2) 0.04107(12) Uani 1 1 d . . . . .
Br1 Br 0.77385(11) 0.1092(6) 0.38962(14) 0.0816(7) Uani 0.735(2) 1 d D U P A 1
Cl1 Cl 0.5891(4) 0.8042(19) 0.2342(4) 0.0555(11) Uani 0.735(2) 1 d D U P A 1
N1 N 0.59740(15) 0.3103(6) 0.41406(14) 0.0396(7) Uani 1 1 d D . . . .
C1A C 0.6535(6) 0.218(4) 0.4208(9) 0.044(3) Uani 0.735(2) 1 d D U P A 1
H1A H 0.668244 0.104366 0.460690 0.052 Uiso 0.735(2) 1 calc R U P A 1
C5A C 0.5759(5) 0.479(2) 0.3555(4) 0.0358(19) Uani 0.735(2) 1 d D U P A 1
H5A H 0.534532 0.539287 0.348626 0.043 Uiso 0.735(2) 1 calc R U P A 1
C2A C 0.6928(4) 0.278(3) 0.3719(6) 0.045(2) Uani 0.735(2) 1 d D U P A 1
C3A C 0.6744(4) 0.456(3) 0.3149(5) 0.046(2) Uani 0.735(2) 1 d D U P A 1
H3A H 0.701513 0.505559 0.282221 0.055 Uiso 0.735(2) 1 calc R U P A 1
C4A C 0.6150(4) 0.558(3) 0.3073(4) 0.0380(17) Uani 0.735(2) 1 d D U P A 1
Br Br 0.5974(6) 0.763(2) 0.2373(5) 0.069(2) Uani 0.265(2) 1 d D U P A 2
Cl Cl 0.7790(6) 0.074(2) 0.3886(6) 0.0424(16) Uani 0.265(2) 1 d D U P A 2
C1B C 0.6567(12) 0.171(10) 0.426(2) 0.032(5) Uani 0.265(2) 1 d D U P A 2
H1B H 0.665714 0.033470 0.463322 0.038 Uiso 0.265(2) 1 calc R U P A 2
C4B C 0.6300(10) 0.550(7) 0.3179(11) 0.034(4) Uani 0.265(2) 1 d D U P A 2
C3B C 0.6868(11) 0.415(7) 0.3257(13) 0.031(4) Uani 0.265(2) 1 d D U P A 2
H3B H 0.714743 0.444930 0.292859 0.038 Uiso 0.265(2) 1 calc R U P A 2
C2B C 0.7011(10) 0.236(8) 0.3827(15) 0.034(4) Uani 0.265(2) 1 d D U P A 2
C5B C 0.5883(11) 0.510(6) 0.3655(11) 0.033(5) Uani 0.265(2) 1 d D U P A 2
H5B H 0.552446 0.632947 0.361818 0.040 Uiso 0.265(2) 1 calc R U P A 2


_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
I1 Cu1 2.6181(5) . ?
I1 Cu1 2.6902(5) 1_545 ?
I1 Cu1 2.6326(6) 5_656 ?
Cu1 Cu1 2.7380(8) 5_666 ?
Cu1 Cu1 2.8376(9) 5_656 ?
Cu1 N1 2.076(3) . ?
Br1 C2A 1.913(9) . ?
Cl1 C4A 1.807(11) . ?
N1 C1A 1.286(11) . ?
N1 C5A 1.385(8) . ?
N1 C1B 1.42(2) . ?
N1 C5B 1.27(2) . ?
C1A H1A 0.9400 . ?
C1A C2A 1.376(10) . ?
C5A H5A 0.9400 . ?
C5A C4A 1.378(9) . ?
C2A C3A 1.365(10) . ?
C3A H3A 0.9400 . ?
C3A C4A 1.366(9) . ?
Br C4B 1.885(17) . ?
Cl C2B 1.834(19) . ?
C1B H1B 0.9400 . ?
C1B C2B 1.38(2) . ?
C4B C3B 1.364(18) . ?
C4B C5B 1.38(2) . ?
C3B H3B 0.9400 . ?
C3B C2B 1.353(18) . ?
C5B H5B 0.9400 . ?

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
Cu1 I1 Cu1 65.426(17) . 5_656 ?
Cu1 I1 Cu1 105.048(18) . 1_545 ?
Cu1 I1 Cu1 61.901(16) 5_656 1_545 ?
I1 Cu1 I1 114.573(17) . 5_656 ?
I1 Cu1 I1 105.048(18) . 1_565 ?
I1 Cu1 I1 118.097(16) 5_656 1_565 ?
I1 Cu1 Cu1 130.92(3) . 5_666 ?
I1 Cu1 Cu1 57.533(14) . 5_656 ?
I1 Cu1 Cu1 60.083(19) 5_656 5_666 ?
I1 Cu1 Cu1 132.57(3) 1_565 5_656 ?
I1 Cu1 Cu1 58.014(16) 1_565 5_666 ?
I1 Cu1 Cu1 57.040(18) 5_656 5_656 ?
Cu1 Cu1 Cu1 98.14(3) 5_666 5_656 ?
N1 Cu1 I1 106.38(9) . 5_656 ?
N1 Cu1 I1 111.22(8) . . ?
N1 Cu1 I1 100.69(8) . 1_565 ?
N1 Cu1 Cu1 126.55(8) . 5_656 ?
N1 Cu1 Cu1 116.96(8) . 5_666 ?
C1A N1 Cu1 122.6(6) . . ?
C1A N1 C5A 118.7(7) . . ?
C5A N1 Cu1 118.4(5) . . ?
C1B N1 Cu1 116.9(14) . . ?
C5B N1 Cu1 123.8(13) . . ?
C5B N1 C1B 117.5(17) . . ?
N1 C1A H1A 118.8 . . ?
N1 C1A C2A 122.3(10) . . ?
C2A C1A H1A 118.8 . . ?
N1 C5A H5A 119.9 . . ?
C4A C5A N1 120.3(8) . . ?
C4A C5A H5A 119.9 . . ?
C1A C2A Br1 116.3(7) . . ?
C3A C2A Br1 122.9(6) . . ?
C3A C2A C1A 120.8(8) . . ?
C2A C3A H3A 121.3 . . ?
C2A C3A C4A 117.4(7) . . ?
C4A C3A H3A 121.3 . . ?
C5A C4A Cl1 120.6(7) . . ?
C3A C4A Cl1 119.1(7) . . ?
C3A C4A C5A 120.2(7) . . ?
N1 C1B H1B 119.6 . . ?
C2B C1B N1 121(2) . . ?
C2B C1B H1B 119.6 . . ?
C3B C4B Br 123.7(16) . . ?
C3B C4B C5B 122.4(17) . . ?
C5B C4B Br 113.5(13) . . ?
C4B C3B H3B 121.5 . . ?
C2B C3B C4B 117.1(15) . . ?
C2B C3B H3B 121.5 . . ?
C1B C2B Cl 127.0(15) . . ?
C3B C2B Cl 113.2(15) . . ?
C3B C2B C1B 119.5(17) . . ?
N1 C5B C4B 121(2) . . ?
N1 C5B H5B 119.3 . . ?
C4B C5B H5B 119.3 . . ?

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 N1 C1A C2A -174.0(10) . . . . ?
Cu1 N1 C5A C4A 170.8(6) . . . . ?
Cu1 N1 C1B C2B -169(3) . . . . ?
Cu1 N1 C5B C4B 175.5(16) . . . . ?
Br1 C2A C3A C4A 178.8(10) . . . . ?
N1 C1A C2A Br1 -178.0(14) . . . . ?
N1 C1A C2A C3A 3(2) . . . . ?
N1 C5A C4A Cl1 -175.1(8) . . . . ?
N1 C5A C4A C3A 3.7(13) . . . . ?
N1 C1B C2B Cl -179(3) . . . . ?
N1 C1B C2B C3B -5(5) . . . . ?
C1A N1 C5A C4A -3.1(14) . . . . ?
C1A C2A C3A C4A -2.7(17) . . . . ?
C5A N1 C1A C2A 0(2) . . . . ?
C2A C3A C4A Cl1 178.1(10) . . . . ?
C2A C3A C4A C5A -0.8(14) . . . . ?
Br C4B C3B C2B -172(3) . . . . ?
Br C4B C5B N1 163(2) . . . . ?
C1B N1 C5B C4B 11(3) . . . . ?
C4B C3B C2B Cl -179(2) . . . . ?
C4B C3B C2B C1B 7(4) . . . . ?
C3B C4B C5B N1 -10(4) . . . . ?
C5B N1 C1B C2B -4(5) . . . . ?
C5B C4B C3B C2B 0(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
