# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_x1
_database_code_depnum_ccdc_archive 'CCDC 2113134'
loop_
_audit_author_name
_audit_author_address
'Yangyang Dang'
;Qufu Normal University
China
;
_audit_update_record             
;
2021-09-30 deposited with the CCDC.	2022-01-25 downloaded from the CCDC.
;
_audit_creation_date             2021-06-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        C3H18Cu2I5N9
_chemical_formula_moiety         '0.5(Cu4 I10), 3(C H6 N3)'
_chemical_formula_sum            'C3 H18 Cu2 I5 N9'
_chemical_formula_weight         941.84
_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'
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                   12.0317(9)
_cell_length_b                   13.2491(10)
_cell_length_c                   13.5695(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.985(7)
_cell_angle_gamma                90
_cell_volume                     2162.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4016
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.463
_cell_measurement_theta_min      0.342
_shelx_estimated_absorpt_T_max   0.463
_shelx_estimated_absorpt_T_min   0.342
_exptl_absorpt_coefficient_mu    9.105
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.08669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction,'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colorless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.893
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2204
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_min         2.287
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB AFC11(RCD3):quarter-chi Single'
_diffrn_measurement_method       ?
_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                1868
_reflns_number_total             2204
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         3.167
_refine_diff_density_min         -2.485
_refine_diff_density_rms         0.386
_refine_ls_extinction_coef       0.00054(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         2204
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0638
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0961P)²+84.9663P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1954
_refine_ls_wR_factor_ref         0.1997
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.766(7)
 0.234(7)
2. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
3. Others
 Fixed Sof: H4A(0.5) H4B(0.5)
4.a Rotating group:
 N1(H1A,H1B)
4.b X=CH2 refined with riding coordinates:
 N3(H3A,H3B), N5(H5A,H5B), N2(H2A,H2B), N4(H4A,H4B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
I2 I 0.5000 0.41709(10) 0.7500 0.0361(4) Uani 1 2 d S T P . .
I3 I 0.30840(8) 0.49372(8) 0.49704(8) 0.0435(4) Uani 1 1 d . . . . .
I1 I 0.51389(11) 0.22391(8) 0.49026(8) 0.0544(4) Uani 1 1 d . . . . .
Cu1 Cu 0.50286(18) 0.41184(15) 0.54547(16) 0.0498(6) Uani 1 1 d . . . . .
C2 C 1.0000 0.459(2) 0.2500 0.089(12) Uani 1 2 d S T P . .
N3 N 0.7619(17) 0.2537(18) 0.1534(14) 0.083(6) Uani 1 1 d . . . . .
H3A H 0.7480 0.2945 0.1056 0.100 Uiso 1 1 calc R . . . .
H3B H 0.8052 0.2029 0.1448 0.100 Uiso 1 1 calc R . . . .
N5 N 0.972(4) 0.507(2) 0.330(3) 0.157(15) Uani 1 1 d . . . . .
H5A H 0.9546 0.4741 0.3818 0.188 Uiso 1 1 calc R . . . .
H5B H 0.9722 0.5722 0.3307 0.188 Uiso 1 1 calc R . . . .
C1 C 0.7170(16) 0.2688(16) 0.2399(15) 0.061(5) Uani 1 1 d . . . . .
N2 N 0.6510(17) 0.3455(14) 0.2546(15) 0.082(6) Uani 1 1 d . . . . .
H2A H 0.6363 0.3870 0.2074 0.098 Uiso 1 1 calc R . . . .
H2B H 0.6221 0.3545 0.3115 0.098 Uiso 1 1 calc R . . . .
N4 N 1.0000 0.3634(19) 0.2500 0.099(11) Uani 1 2 d S T P . .
H4A H 1.0180 0.3310 0.1978 0.119 Uiso 0.5 1 calc R . . . .
H4B H 0.9820 0.3310 0.3022 0.119 Uiso 0.5 1 calc R . . . .
N1 N 0.742(2) 0.209(3) 0.3186(19) 0.142(15) Uani 1 1 d . . . . .
H1A H 0.7073 0.2313 0.3695 0.170 Uiso 1 1 d GR . . . .
H1B H 0.7201 0.1490 0.3054 0.170 Uiso 1 1 d GR . . . .


_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
I2 Cu1 2.777(2) 2_656 ?
I2 Cu1 2.777(2) . ?
I3 Cu1 2.665(2) 5_666 ?
I3 Cu1 2.651(2) . ?
I1 Cu1 2.604(2) . ?
Cu1 I3 2.665(2) 5_666 ?
Cu1 Cu1 2.642(4) 5_666 ?
C2 N5 1.31(3) 2_755 ?
C2 N5 1.31(3) . ?
C2 N4 1.27(4) . ?
N3 C1 1.32(3) . ?
C1 N2 1.31(2) . ?
C1 N1 1.35(3) . ?

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 I2 Cu1 177.13(10) 2_656 . ?
Cu1 I3 Cu1 59.61(8) . 5_666 ?
I3 Cu1 I2 102.21(7) . . ?
I3 Cu1 I2 103.29(8) 5_666 . ?
I3 Cu1 I3 120.39(8) . 5_666 ?
I1 Cu1 I2 108.24(8) . . ?
I1 Cu1 I3 111.65(9) . . ?
I1 Cu1 I3 109.81(8) . 5_666 ?
I1 Cu1 Cu1 135.40(14) . 5_666 ?
Cu1 Cu1 I2 116.36(12) 5_666 . ?
Cu1 Cu1 I3 60.44(8) 5_666 . ?
Cu1 Cu1 I3 59.94(8) 5_666 5_666 ?
N5 C2 N5 121(4) 2_755 . ?
N4 C2 N5 119(2) . . ?
N4 C2 N5 119(2) . 2_755 ?
N3 C1 N1 122(2) . . ?
N2 C1 N3 121(2) . . ?
N2 C1 N1 117(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.766(7)
2 0.234(7)

####################################################################### 
# 
# 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_x1
_database_code_depnum_ccdc_archive 'CCDC 2113136'
loop_
_audit_author_name
_audit_author_address
'Yangyang Dang'
;no
China
;
_audit_update_record             
;
2022-01-15 deposited with the CCDC.	2022-01-25 downloaded from the CCDC.
;
_audit_creation_date             2021-07-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        C6Cu4I10N18
_chemical_formula_moiety         'Cu4 I10, 6(C N3)'
_chemical_formula_sum            'C6 Cu4 I10 N18'
_chemical_formula_weight         1847.40
_chemical_absolute_configuration ?
_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'
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      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, 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'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   12.072(3)
_cell_length_b                   13.215(3)
_cell_length_c                   13.581(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2166.6(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6471
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.101
_cell_measurement_theta_min      2.284
_shelx_estimated_absorpt_T_max   0.463
_shelx_estimated_absorpt_T_min   0.409
_exptl_absorpt_coefficient_mu    9.087
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1255 before and 0.0647 after correction.
The Ratio of minimum to maximum transmission is 0.6255.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.832
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15116
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.271
_diffrn_reflns_theta_min         2.285
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.920
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2198
_reflns_number_total             2789
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.741
_refine_diff_density_min         -2.839
_refine_diff_density_rms         0.267
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.3(3)
_refine_ls_extinction_coef       0.00060(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         2789
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0593
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0301P)²+98.7555P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1416
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.7(3)
 0.3(3)
2. Restrained distances
 C1-N2
 1.45 with sigma of 0.02
 C2-N6
 1.21 with sigma of 0.01
 C2-N5
 1.45 with sigma of 0.02
3. Rigid bond restraints
 C2, N5, N6, N4, C1, N3, N2, N1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(N2) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(N1) \\sim
Ueq, Uanis(N5) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(N4)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: N1(0.5)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_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
I4 I 0.0000 -0.58485(12) -0.7163(3) 0.0429(4) Uani 1 2 d S T P . .
I1 I 0.0000 -0.22386(18) -0.47801(13) 0.0447(5) Uani 1 2 d S T P . .
I2 I -0.19075(10) -0.50030(16) -0.4675(3) 0.0536(4) Uani 1 1 d . . . . .
I3 I 0.0000 -0.7772(3) -0.4559(3) 0.1127(17) Uani 1 2 d S T P . .
Cu2 Cu 0.0000 -0.5885(5) -0.5117(5) 0.0631(17) Uani 1 2 d S T P . .
Cu1 Cu 0.0000 -0.4116(4) -0.4212(5) 0.0545(14) Uani 1 2 d S T P . .
N5 N -0.149(2) -0.3508(16) -0.716(4) 0.089(6) Uani 1 1 d D U . . .
C2 C -0.2195(19) -0.2679(17) -0.717(3) 0.071(6) Uani 1 1 d D U . . .
N6 N -0.243(3) -0.210(3) -0.784(2) 0.106(10) Uani 1 1 d D U . . .
N4 N -0.264(3) -0.256(2) -0.621(2) 0.085(8) Uani 1 1 d . U . . .
N3 N 0.0000 -1.014(3) -0.305(4) 0.100(13) Uani 1 2 d S TU P . .
N2 N 0.0000 -1.145(2) -0.214(7) 0.102(10) Uani 1 2 d DS TU P . .
C1 C 0.0000 -1.038(3) -0.228(6) 0.085(11) Uani 1 2 d DS TU P . .
N1 N 0.050(5) -0.977(4) -0.143(5) 0.079(13) Uani 0.5 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I4 Cu2 2.779(8) . ?
I4 Cu1 2.783(7) 2_544 ?
I1 Cu1 2.598(6) . ?
I2 Cu2 2.650(4) . ?
I2 Cu1 2.660(3) . ?
I3 Cu2 2.607(8) . ?
Cu2 I2 2.650(4) 3 ?
Cu2 Cu1 2.642(5) . ?
Cu1 I4 2.783(7) 2_545 ?
Cu1 I2 2.660(3) 3 ?
N5 C2 1.39(2) . ?
C2 N6 1.212(14) . ?
C2 N4 1.42(4) . ?
N3 C1 1.09(8) . ?
N2 N2 0.00(19) 3 ?
N2 C1 1.43(3) . ?
C1 N2 1.43(3) 3 ?
C1 N1 1.53(8) . ?
C1 N1 1.53(8) 3 ?

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 I4 Cu1 178.03(13) . 2_544 ?
Cu2 I2 Cu1 59.68(10) . . ?
I2 Cu2 I4 102.64(18) 3 . ?
I2 Cu2 I4 102.64(18) . . ?
I2 Cu2 I2 120.7(3) . 3 ?
I3 Cu2 I4 107.9(2) . . ?
I3 Cu2 I2 110.79(17) . . ?
I3 Cu2 I2 110.79(17) . 3 ?
I3 Cu2 Cu1 135.4(2) . . ?
Cu1 Cu2 I4 116.7(2) . . ?
Cu1 Cu2 I2 60.35(13) . 3 ?
Cu1 Cu2 I2 60.35(13) . . ?
I1 Cu1 I4 108.3(2) . 2_545 ?
I1 Cu1 I2 110.53(15) . 3 ?
I1 Cu1 I2 110.53(15) . . ?
I1 Cu1 Cu2 135.0(2) . . ?
I2 Cu1 I4 103.24(17) . 2_545 ?
I2 Cu1 I4 103.24(17) 3 2_545 ?
I2 Cu1 I2 119.9(2) 3 . ?
Cu2 Cu1 I4 116.76(18) . 2_545 ?
Cu2 Cu1 I2 59.98(12) . 3 ?
Cu2 Cu1 I2 59.98(12) . . ?
N5 C2 N4 108(3) . . ?
N6 C2 N5 130(4) . . ?
N6 C2 N4 122(3) . . ?
N2 N2 C1 0(10) 3 . ?
N3 C1 N2 114(7) . 3 ?
N3 C1 N2 114(7) . . ?
N3 C1 N1 125(4) . . ?
N3 C1 N1 125(4) . 3 ?
N2 C1 N2 0(8) 3 . ?
N2 C1 N1 115(5) . 3 ?
N2 C1 N1 115(5) 3 3 ?
N2 C1 N1 115(5) 3 . ?
N2 C1 N1 115(5) . . ?
N1 C1 N1 46(4) . 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
N2 N2 C1 N3 0(100) 3 . . . ?
N2 N2 C1 N1 0(22) 3 . . 3 ?
N2 N2 C1 N1 0(22) 3 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.7(3)
2 0.3(3)

####################################################################### 
# 
# 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_x1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2113135'
loop_
_audit_author_name
_audit_author_address
'Yangyang Dang'
;Qufu Normal University
China
;
_audit_update_record             
;
2021-09-30 deposited with the CCDC.	2022-01-25 downloaded from the CCDC.
;
_audit_creation_date             2021-06-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        C4H24Br8Cu4N12
_chemical_formula_moiety         'Br8 Cu4, 4(C H6 N3)'
_chemical_formula_sum            'C4 H24 Br8 Cu4 N12'
_chemical_formula_weight         1133.79
_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'
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.0772(2)
_cell_length_b                   11.5386(4)
_cell_length_c                   29.4561(11)
_cell_angle_alpha                90
_cell_angle_beta                 96.1640(10)
_cell_angle_gamma                90
_cell_volume                     2729.42(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.230
_cell_measurement_theta_min      2.557
_shelx_estimated_absorpt_T_max   0.319
_shelx_estimated_absorpt_T_min   0.215
_exptl_absorpt_coefficient_mu    14.804
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.2915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1620 before and 0.0560 after correction.
The Ratio of minimum to maximum transmission is 0.3909.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.759
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            42923
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.327
_diffrn_reflns_theta_min         1.897
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                4809
_reflns_number_total             6789
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.775
_refine_diff_density_min         -1.354
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       0.00086(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         6789
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0255P)²+11.1244P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0970
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
2.a Rotating group:
 N5(H5A,H5B)
2.b X=CH2 refined with riding coordinates:
 N2(H2A,H2B), N1(H1A,H1B), N3(H3A,H3B), N4(H4A,H4B), N6(H6A,H6B), N7(H7A,H7B),
 N9(H9A,H9B), N8(H8A,H8B), N10(H10A,H10B), N11(H11A,H11B), N12(H12A,H12B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br8 Br 0.00265(7) 0.11595(5) 0.07240(2) 0.04232(15) Uani 1 1 d . . . . .
Br4 Br 0.50051(7) 0.44618(5) 0.07116(2) 0.04323(15) Uani 1 1 d . . . . .
Br3 Br 0.79476(7) 0.27504(5) 0.17609(2) 0.03985(14) Uani 1 1 d . . . . .
Br5 Br 0.29611(7) 0.27702(5) 0.17351(2) 0.03934(14) Uani 1 1 d . . . . .
Br6 Br 0.51399(7) 0.08780(6) 0.08220(2) 0.04773(16) Uani 1 1 d . . . . .
Br1 Br 1.00600(7) 0.47322(5) 0.08198(2) 0.04592(16) Uani 1 1 d . . . . .
Br7 Br 0.24601(8) -0.08466(6) 0.16671(2) 0.05096(17) Uani 1 1 d . . . . .
Br2 Br 0.73409(8) 0.62381(6) 0.17602(2) 0.05371(18) Uani 1 1 d . . . . .
Cu3 Cu 0.26546(11) 0.09617(8) 0.12600(3) 0.0577(2) Uani 1 1 d . . . . .
Cu1 Cu 0.75784(11) 0.46241(8) 0.12511(3) 0.0590(2) Uani 1 1 d . . . . .
Cu2 Cu 0.53091(12) 0.27764(8) 0.12107(3) 0.0612(2) Uani 1 1 d . . . . .
Cu4 Cu 0.01621(12) 0.28705(8) 0.12214(3) 0.0615(2) Uani 1 1 d . . . . .
N2 N 0.9187(6) 0.8953(5) 0.23385(19) 0.0499(13) Uani 1 1 d . . . . .
H2A H 0.9034 0.8717 0.2608 0.060 Uiso 1 1 calc R . . . .
H2B H 1.0171 0.8946 0.2252 0.060 Uiso 1 1 calc R . . . .
N1 N 0.8192(8) 0.9668(5) 0.16442(19) 0.0582(15) Uani 1 1 d . . . . .
H1A H 0.9182 0.9645 0.1563 0.070 Uiso 1 1 calc R . . . .
H1B H 0.7379 0.9914 0.1457 0.070 Uiso 1 1 calc R . . . .
N3 N 0.6411(7) 0.9335(5) 0.2192(2) 0.0622(16) Uani 1 1 d . . . . .
H3A H 0.6258 0.9099 0.2462 0.075 Uiso 1 1 calc R . . . .
H3B H 0.5581 0.9578 0.2010 0.075 Uiso 1 1 calc R . . . .
C1 C 0.7919(8) 0.9325(5) 0.2059(2) 0.0420(14) Uani 1 1 d . . . . .
N4 N 0.0925(7) 0.1498(5) 0.25974(19) 0.0525(14) Uani 1 1 d . . . . .
H4A H -0.0068 0.1483 0.2677 0.063 Uiso 1 1 calc R . . . .
H4B H 0.1092 0.1744 0.2331 0.063 Uiso 1 1 calc R . . . .
N5 N 0.3727(7) 0.1177(6) 0.2757(2) 0.0685(17) Uani 1 1 d . . . . .
H5A H 0.4242 0.0554 0.2849 0.082 Uiso 1 1 d GR . . . .
H5B H 0.3672 0.1215 0.2464 0.082 Uiso 1 1 d GR . . . .
N6 N 0.1925(8) 0.0771(5) 0.3290(2) 0.0627(16) Uani 1 1 d . . . . .
H6A H 0.0930 0.0756 0.3369 0.075 Uiso 1 1 calc R . . . .
H6B H 0.2748 0.0539 0.3478 0.075 Uiso 1 1 calc R . . . .
C2 C 0.2186(8) 0.1146(5) 0.2883(2) 0.0451(14) Uani 1 1 d . . . . .
C3 C 0.7185(8) 0.2359(5) 0.9583(2) 0.0460(14) Uani 1 1 d . . . . .
N7 N 0.6308(8) 0.2626(5) 0.9198(2) 0.0691(18) Uani 1 1 d . . . . .
H7A H 0.6307 0.2173 0.8966 0.083 Uiso 1 1 calc R . . . .
H7B H 0.5732 0.3254 0.9177 0.083 Uiso 1 1 calc R . . . .
N9 N 0.8064(8) 0.1401(5) 0.9617(2) 0.0693(19) Uani 1 1 d . . . . .
H9A H 0.8065 0.0946 0.9385 0.083 Uiso 1 1 calc R . . . .
H9B H 0.8640 0.1227 0.9870 0.083 Uiso 1 1 calc R . . . .
N8 N 0.7202(9) 0.3038(5) 0.9943(2) 0.0742(19) Uani 1 1 d . . . . .
H8A H 0.6631 0.3669 0.9927 0.089 Uiso 1 1 calc R . . . .
H8B H 0.7785 0.2852 1.0194 0.089 Uiso 1 1 calc R . . . .
C4 C 0.2211(9) 0.2236(6) 0.9620(2) 0.0500(15) Uani 1 1 d . . . . .
N10 N 0.2863(9) 0.1262(5) 0.9784(2) 0.075(2) Uani 1 1 d . . . . .
H10A H 0.3161 0.1194 1.0072 0.090 Uiso 1 1 calc R . . . .
H10B H 0.2993 0.0691 0.9604 0.090 Uiso 1 1 calc R . . . .
N11 N 0.1728(10) 0.2329(6) 0.9181(2) 0.088(2) Uani 1 1 d . . . . .
H11A H 0.1281 0.2963 0.9074 0.106 Uiso 1 1 calc R . . . .
H11B H 0.1858 0.1758 0.9001 0.106 Uiso 1 1 calc R . . . .
N12 N 0.2009(9) 0.3103(5) 0.9890(2) 0.075(2) Uani 1 1 d . . . . .
H12A H 0.2305 0.3041 1.0179 0.090 Uiso 1 1 calc R . . . .
H12B H 0.1581 0.3740 0.9781 0.090 Uiso 1 1 calc R . . . .


_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
Br8 Cu3 2.5162(11) . ?
Br8 Cu4 2.4539(11) . ?
Br4 Cu1 2.4841(11) . ?
Br4 Cu2 2.4343(11) . ?
Br3 Cu1 2.6311(11) . ?
Br3 Cu2 2.5353(11) . ?
Br3 Cu4 2.5209(11) 1_655 ?
Br5 Cu3 2.5100(11) . ?
Br5 Cu2 2.5715(11) . ?
Br5 Cu4 2.5845(11) . ?
Br6 Cu3 2.5021(11) . ?
Br6 Cu2 2.4687(11) . ?
Br1 Cu1 2.4888(11) . ?
Br1 Cu4 2.4495(11) 1_655 ?
Br7 Cu3 2.4200(11) . ?
Br2 Cu1 2.4117(11) . ?
Cu3 Cu2 3.0116(13) . ?
Cu3 Cu4 2.9778(12) . ?
Cu1 Cu2 2.8058(13) . ?
Cu1 Cu4 2.9148(13) 1_655 ?
Cu4 Br3 2.5207(11) 1_455 ?
Cu4 Br1 2.4496(11) 1_455 ?
Cu4 Cu1 2.9148(13) 1_455 ?
N2 C1 1.314(7) . ?
N1 C1 1.327(8) . ?
N3 C1 1.319(8) . ?
N4 C2 1.314(8) . ?
N5 C2 1.337(8) . ?
N6 C2 1.314(8) . ?
C3 N7 1.307(8) . ?
C3 N9 1.312(8) . ?
C3 N8 1.318(8) . ?
C4 N10 1.311(8) . ?
C4 N11 1.315(9) . ?
C4 N12 1.299(9) . ?

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
Cu4 Br8 Cu3 73.61(3) . . ?
Cu2 Br4 Cu1 69.56(3) . . ?
Cu2 Br3 Cu1 65.76(3) . . ?
Cu4 Br3 Cu1 68.87(3) 1_655 . ?
Cu4 Br3 Cu2 101.59(4) 1_655 . ?
Cu3 Br5 Cu2 72.68(3) . . ?
Cu3 Br5 Cu4 71.52(3) . . ?
Cu2 Br5 Cu4 107.66(4) . . ?
Cu2 Br6 Cu3 74.58(3) . . ?
Cu4 Br1 Cu1 72.35(3) 1_655 . ?
Br8 Cu3 Cu2 117.63(4) . . ?
Br8 Cu3 Cu4 52.24(3) . . ?
Br5 Cu3 Br8 107.49(4) . . ?
Br5 Cu3 Cu2 54.60(3) . . ?
Br5 Cu3 Cu4 55.40(3) . . ?
Br6 Cu3 Br8 110.45(4) . . ?
Br6 Cu3 Br5 106.44(4) . . ?
Br6 Cu3 Cu2 52.21(3) . . ?
Br6 Cu3 Cu4 125.83(4) . . ?
Br7 Cu3 Br8 107.09(4) . . ?
Br7 Cu3 Br5 116.63(4) . . ?
Br7 Cu3 Br6 108.70(4) . . ?
Br7 Cu3 Cu2 135.05(4) . . ?
Br7 Cu3 Cu4 125.24(4) . . ?
Cu4 Cu3 Cu2 88.04(3) . . ?
Br4 Cu1 Br3 109.81(4) . . ?
Br4 Cu1 Br1 109.98(4) . . ?
Br4 Cu1 Cu2 54.39(3) . . ?
Br4 Cu1 Cu4 118.76(4) . 1_655 ?
Br3 Cu1 Cu2 55.48(3) . . ?
Br3 Cu1 Cu4 53.78(3) . 1_655 ?
Br1 Cu1 Br3 106.53(4) . . ?
Br1 Cu1 Cu2 125.08(4) . . ?
Br1 Cu1 Cu4 53.20(3) . 1_655 ?
Br2 Cu1 Br4 109.82(4) . . ?
Br2 Cu1 Br3 106.93(4) . . ?
Br2 Cu1 Br1 113.64(4) . . ?
Br2 Cu1 Cu2 121.19(4) . . ?
Br2 Cu1 Cu4 131.28(4) . 1_655 ?
Cu2 Cu1 Cu4 86.43(4) . 1_655 ?
Br4 Cu2 Br3 114.76(4) . . ?
Br4 Cu2 Br5 109.38(4) . . ?
Br4 Cu2 Br6 115.58(4) . . ?
Br4 Cu2 Cu3 123.95(4) . . ?
Br4 Cu2 Cu1 56.06(3) . . ?
Br3 Cu2 Br5 103.86(4) . . ?
Br3 Cu2 Cu3 120.99(4) . . ?
Br3 Cu2 Cu1 58.76(3) . . ?
Br5 Cu2 Cu3 52.72(3) . . ?
Br5 Cu2 Cu1 119.82(4) . . ?
Br6 Cu2 Br3 106.67(4) . . ?
Br6 Cu2 Br5 105.58(4) . . ?
Br6 Cu2 Cu3 53.22(3) . . ?
Br6 Cu2 Cu1 134.21(4) . . ?
Cu1 Cu2 Cu3 172.53(5) . . ?
Br8 Cu4 Br3 110.06(4) . 1_455 ?
Br8 Cu4 Br5 107.08(4) . . ?
Br8 Cu4 Cu3 54.16(3) . . ?
Br8 Cu4 Cu1 126.17(4) . 1_455 ?
Br3 Cu4 Br5 105.30(4) 1_455 . ?
Br3 Cu4 Cu3 117.25(4) 1_455 . ?
Br3 Cu4 Cu1 57.35(3) 1_455 1_455 ?
Br5 Cu4 Cu3 53.08(3) . . ?
Br5 Cu4 Cu1 126.70(4) . 1_455 ?
Br1 Cu4 Br8 114.84(4) 1_455 . ?
Br1 Cu4 Br3 111.30(4) 1_455 1_455 ?
Br1 Cu4 Br5 107.70(4) 1_455 . ?
Br1 Cu4 Cu3 130.89(4) 1_455 . ?
Br1 Cu4 Cu1 54.45(3) 1_455 1_455 ?
Cu1 Cu4 Cu3 174.60(5) 1_455 . ?
N2 C1 N1 118.6(6) . . ?
N2 C1 N3 120.0(6) . . ?
N3 C1 N1 121.4(6) . . ?
N4 C2 N5 119.6(6) . . ?
N6 C2 N4 119.8(6) . . ?
N6 C2 N5 120.6(6) . . ?
N7 C3 N9 120.2(6) . . ?
N7 C3 N8 121.1(6) . . ?
N9 C3 N8 118.8(7) . . ?
N10 C4 N11 119.8(7) . . ?
N12 C4 N10 120.5(7) . . ?
N12 C4 N11 119.7(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
