# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2313798'
_audit_update_record             
;
2023-12-12 deposited with the CCDC.	2024-02-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C H Br Cd N'
_chemical_formula_weight         598.24

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'
N N 0.0061 0.0033 '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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   7.3605(13)
_cell_length_b                   15.940(2)
_cell_length_c                   7.4336(14)
_cell_angle_alpha                90
_cell_angle_beta                 95.232(16)
_cell_angle_gamma                90
_cell_volume                     868.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2669
_cell_measurement_theta_min      2.056
_cell_measurement_theta_max      25.022

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.288
_exptl_crystal_F_000             776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    3.503
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Rigaku
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4995
_diffrn_reflns_av_unetI/netI     0.0783
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.556
_diffrn_reflns_theta_max         25.022
_diffrn_reflns_theta_full        25.022
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             2669
_reflns_number_gt                2151
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.928
_reflns_Friedel_fraction_max     0.985
_reflns_Friedel_fraction_full    0.985

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²+15.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.1024(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.273(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2669
_refine_ls_number_parameters     150
_refine_ls_number_restraints     74
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0761
_refine_ls_wR_factor_ref         0.1731
_refine_ls_wR_factor_gt          0.1702
_refine_ls_goodness_of_fit_ref   1.311
_refine_ls_restrained_S_all      1.296
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
Cd1 Cd 0.40485(6) 0.31451(4) 0.81107(6) 0.04802(12) Uani 1 1 d . . . . .
Br2 Br 0.24827(7) 0.32007(4) 1.11349(8) 0.04568(17) Uani 1 1 d . . . . .
Br4 Br 0.34410(12) 0.45765(6) 0.65549(12) 0.0789(3) Uani 1 1 d . . . . .
Br5 Br 0.27069(12) 0.19248(6) 0.61982(11) 0.0767(3) Uani 1 1 d . . . . .
Br6 Br 0.75128(8) 0.29726(4) 0.88932(9) 0.05090(19) Uani 1 1 d . . . . .
N1 N 1.0133(8) -0.0093(4) 1.0259(8) 0.0618(19) Uani 1 1 d . U . . .
H1 H 0.9820 -0.0608 1.0086 0.074 Uiso 1 1 calc R U . . .
N2 N 1.0170(9) 0.1263(3) 1.0162(9) 0.0629(19) Uani 1 1 d . U . . .
H2 H 0.9840 0.1774 0.9952 0.076 Uiso 1 1 calc R U . . .
C3 C 0.9210(10) 0.0622(4) 0.9590(10) 0.0616(16) Uani 1 1 d . U . . .
C4 C 0.7439(10) 0.0692(4) 0.8598(10) 0.0616(16) Uani 1 1 d . U . . .
H4A H 0.6971 0.0141 0.8308 0.092 Uiso 1 1 calc R U . . .
H4B H 0.6621 0.0980 0.9323 0.092 Uiso 1 1 calc R U . . .
H4C H 0.7544 0.1001 0.7504 0.092 Uiso 1 1 calc R U . . .
C5 C 1.1740(13) 0.1048(5) 1.1118(13) 0.081(3) Uani 1 1 d . U . . .
H5 H 1.2671 0.1403 1.1575 0.097 Uiso 1 1 calc R U . . .
C6 C 1.1674(12) 0.0214(6) 1.1269(12) 0.073(3) Uani 1 1 d . U . . .
H6 H 1.2530 -0.0113 1.1948 0.088 Uiso 1 1 calc R U . . .
N3 N -0.0759(8) 0.3242(8) 0.4401(8) 0.099(2) Uani 1 1 d . U . . .
H3 H 0.0216 0.2954 0.4674 0.119 Uiso 1 1 calc R U . . .
C8 C -0.2331(10) 0.2996(5) 0.3920(9) 0.089(3) Uani 1 1 d D U . . .
N4 N -0.3514(8) 0.3509(5) 0.3620(8) 0.083(2) Uani 1 1 d . U . . .
H4 H -0.4653 0.3400 0.3363 0.099 Uiso 1 1 calc R U . . .
C10 C -0.1021(12) 0.4184(8) 0.4378(13) 0.098(3) Uani 1 1 d . U . . .
H10 H -0.0127 0.4576 0.4743 0.118 Uiso 1 1 calc R U . . .
C11 C -0.2540(17) 0.2073(5) 0.3881(13) 0.124(5) Uani 1 1 d D U . . .
H11A H -0.1372 0.1814 0.4173 0.187 Uiso 1 1 calc R U . . .
H11B H -0.3360 0.1905 0.4748 0.187 Uiso 1 1 calc R U . . .
H11C H -0.3022 0.1900 0.2696 0.187 Uiso 1 1 calc R U . . .
C15 C -0.2701(12) 0.4361(8) 0.3764(12) 0.098(3) Uani 1 1 d . U . . .
H15 H -0.3238 0.4879 0.3493 0.117 Uiso 1 1 calc R 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
Cd1 Br5 2.5543(11) . ?
Cd1 Br6 2.5778(8) . ?
Cd1 Br4 2.5785(11) . ?
Cd1 Br2 2.6196(9) . ?
N1 C3 1.396(9) . ?
N1 C6 1.390(10) . ?
N2 C3 1.292(9) . ?
N2 C5 1.344(11) . ?
C3 C4 1.442(10) . ?
C5 C6 1.335(12) . ?
N3 C8 1.243(10) . ?
N3 C10 1.514(17) . ?
C8 N4 1.201(10) . ?
C8 C11 1.479(10) . ?
N4 C15 1.484(14) . ?
C10 C15 1.309(12) . ?

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
Br5 Cd1 Br6 111.63(3) . . ?
Br5 Cd1 Br4 112.44(3) . . ?
Br6 Cd1 Br4 108.85(3) . . ?
Br5 Cd1 Br2 108.99(3) . . ?
Br6 Cd1 Br2 108.27(3) . . ?
Br4 Cd1 Br2 106.45(3) . . ?
C3 N1 C6 104.6(6) . . ?
C3 N2 C5 113.0(6) . . ?
N2 C3 N1 107.1(6) . . ?
N2 C3 C4 123.3(6) . . ?
N1 C3 C4 129.3(6) . . ?
C6 C5 N2 105.2(8) . . ?
C5 C6 N1 109.8(7) . . ?
C8 N3 C10 101.3(7) . . ?
N4 C8 N3 118.6(9) . . ?
N4 C8 C11 127.0(8) . . ?
N3 C8 C11 114.3(9) . . ?
C8 N4 C15 109.2(7) . . ?
C15 C10 N3 109.4(9) . . ?
C10 C15 N4 101.0(9) . . ?

_refine_diff_density_max         1.546
_refine_diff_density_min         -1.552
_refine_diff_density_rms         0.283



####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2315557'
_audit_update_record             
;
2023-12-18 deposited with the CCDC.	2024-02-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C H Br Cd N'
_chemical_formula_weight         583.22

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'
N N 0.0061 0.0033 '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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   7.386(3)
_cell_length_b                   16.060(7)
_cell_length_c                   7.512(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.165(11)
_cell_angle_gamma                90
_cell_volume                     887.5(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    383(2)
_cell_measurement_reflns_used    1607
_cell_measurement_theta_min      2.536
_cell_measurement_theta_max      24.995

_exptl_crystal_description       BULK
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.283
_exptl_crystal_F_000             776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    13.712
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      383(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Rigaku
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19306
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_av_R_equivalents  0.1059
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.536
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_full        24.995
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1607
_reflns_number_gt                1010
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²+15.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1607
_refine_ls_number_parameters     145
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0566
_refine_ls_wR_factor_ref         0.1404
_refine_ls_wR_factor_gt          0.1227
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.321
_refine_ls_shift/su_mean         0.006

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
Cd1 Cd 0.08856(2) 0.2500 0.19633(2) 0.07643(3) Uani 1 2 d S T P . .
Br2 Br 0.24302(2) 0.2500 -0.10250(2) 0.08127(5) Uani 1 2 d S T P A .
Br3 Br -0.25805(2) 0.2500 0.12030(2) 0.09407(6) Uani 1 2 d S T P A .
Br4 Br 0.15980(3) 0.39527(2) 0.35572(3) 0.10272(8) Uani 0.5 1 d . . P A 1
Br4' Br 0.22002(3) 0.36861(2) 0.38478(3) 0.09520(8) Uani 0.5 1 d . . P A 2
C01 C -0.43107(10) 0.2500 0.56702(16) 0.1862(13) Uani 1 2 d DS T P . .
C02 C -0.17833(12) 0.30592(11) 0.63736(13) 0.3254(17) Uani 1 1 d D . . . .
H02 H -0.0765 0.3391 0.6649 0.390 Uiso 1 1 calc R U . . .
C03 C -0.62234(14) 0.2500 0.50610(17) 1.488(17) Uani 1 2 d DS T P . .
H03A H -0.6727(3) 0.29177(8) 0.4679(3) 1.786 Uiso 0.5 1 d D U P . .
H03B H -0.6622(3) 0.22042(10) 0.42494(19) 1.786 Uiso 0.5 1 d D U P . .
H03C H -0.69833(19) 0.23782(16) 0.57233(19) 1.786 Uiso 0.5 1 d D U P . .
N2 N -0.50819(12) 0.42738(5) 0.01575(16) 0.0606(4) Uani 0.5 1 d D . P . .
H2 H -0.4397(2) 0.39311(9) -0.0153(5) 0.073 Uiso 0.5 1 d D U P . .
N01 N -0.35158(16) 0.33527(9) 0.59046(18) 0.335(2) Uani 0.5 1 d D . P . .
H01 H -0.3819(4) 0.3915(2) 0.6806(13) 0.402 Uiso 0.5 1 d D U P . .
C1 C -0.70984(15) 0.43575(10) -0.0248(2) 1.122(9) Uani 0.5 1 d D . P . .
H1 H -0.7987 0.3897 0.0319 1.346 Uiso 0.5 1 calc R U P . .
N1 N -0.55057(16) 0.55295(7) -0.09297(16) 0.3120(14) Uani 0.5 1 d D . P . .
H1A H -0.5268 0.6081 -0.1746 0.374 Uiso 0.5 1 calc DR U P . .
C3 C -0.46611(15) 0.51829(6) 0.05908(15) 0.2349(14) Uani 0.5 1 d D . P . .
C4 C -0.27979(15) 0.51398(8) 0.08681(15) 0.2136(13) Uani 0.5 1 d D . P . .
H4A H -0.2200(3) 0.52909(14) 0.17855(18) 0.256 Uiso 0.5 1 d D U P . .
H4B H -0.2044(2) 0.52977(14) 0.0219(2) 0.256 Uiso 0.5 1 d D U P . .
H4C H -0.2296(3) 0.46674(7) 0.0954(4) 0.256 Uiso 0.5 1 d D U P . .
C6 C -0.70838(17) 0.50427(8) -0.16101(16) 0.1852(14) Uani 0.5 1 d D . P . .
H6 H -0.7872 0.5256 -0.2838 0.222 Uiso 0.5 1 calc R U P . .


_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
Cd1 Br4' 2.5156(7) 4_565 ?
Cd1 Br4' 2.5156(7) . ?
Cd1 Br3 2.5723(10) . ?
Cd1 Br2 2.6081(8) . ?
Cd1 Br4 2.6534(9) 4_565 ?
Cd1 Br4 2.6534(9) . ?
Br4' C03 2.3714(10) 1_655 ?
C01 C03 1.4453(14) . ?
C01 N01 1.4942(15) . ?
C01 N01 1.4942(15) 4_565 ?
C02 N01 1.3794(16) . ?
C02 C02 1.796(4) 4_565 ?
C03 Br4' 2.3714(10) 4_465 ?
C03 Br4' 2.3714(10) 1_455 ?
N2 N1 0.7611(15) 3_465 ?
N2 C3 1.0460(14) 3_465 ?
N2 C1 1.4991(15) . ?
N2 C3 1.5218(14) . ?
N2 C4 1.9275(15) 3_465 ?
N2 C4 2.2143(16) . ?
C1 C4 0.932(2) 3_465 ?
C1 C3 1.5364(18) 3_465 ?
C1 C6 1.503(2) . ?
N1 N2 0.7612(15) 3_465 ?
N1 C3 1.1761(16) 3_465 ?
N1 C3 1.3695(16) . ?
N1 C4 1.6547(17) 3_465 ?
N1 C6 1.4573(17) . ?
C3 N2 1.0460(14) 3_465 ?
C3 C3 1.142(2) 3_465 ?
C3 N1 1.1763(16) 3_465 ?
C3 C4 1.3749(17) . ?
C3 C1 1.5363(18) 3_465 ?
C3 C6 1.4836(16) 3_465 ?
C3 C4 2.1498(17) 3_465 ?
C4 C6 0.6427(17) 3_465 ?
C4 C1 0.932(2) 3_465 ?
C4 N1 1.6548(17) 3_465 ?
C4 N2 1.9275(15) 3_465 ?
C4 C3 2.1498(17) 3_465 ?
C6 C4 0.6427(17) 3_465 ?
C6 C3 1.4836(16) 3_465 ?

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
Br4' Cd1 Br4' 98.44(3) 4_565 . ?
Br4' Cd1 Br3 116.807(12) 4_565 . ?
Br4' Cd1 Br3 116.806(12) . . ?
Br4' Cd1 Br2 107.926(19) 4_565 . ?
Br4' Cd1 Br2 107.926(19) . . ?
Br3 Cd1 Br2 108.22(2) . . ?
Br3 Cd1 Br4 104.665(9) . 4_565 ?
Br2 Cd1 Br4 107.704(14) . 4_565 ?
Br3 Cd1 Br4 104.664(9) . . ?
Br2 Cd1 Br4 107.704(15) . . ?
Br4 Cd1 Br4 123.11(3) 4_565 . ?
C03 Br4' Cd1 76.07(4) 1_655 . ?
C03 C01 N01 113.57(6) . . ?
C03 C01 N01 113.57(6) . 4_565 ?
N01 C01 N01 132.85(11) . 4_565 ?
N01 C02 C02 109.99(9) . 4_565 ?
C01 C03 Br4' 123.63(3) . 4_465 ?
C01 C03 Br4' 123.63(3) . 1_455 ?
Br4' C03 Br4' 106.88(5) 4_465 1_455 ?
N1 N2 C3 97.29(13) 3_465 3_465 ?
N1 N2 C1 127.27(15) 3_465 . ?
C3 N2 C1 71.77(10) 3_465 . ?
N1 N2 C3 49.27(10) 3_465 . ?
C3 N2 C3 48.57(10) 3_465 . ?
C1 N2 C3 97.90(9) . . ?
N1 N2 C4 119.28(12) 3_465 3_465 ?
C3 N2 C4 43.62(8) 3_465 3_465 ?
C1 N2 C4 28.17(8) . 3_465 ?
C3 N2 C4 76.10(7) . 3_465 ?
N1 N2 C4 35.50(11) 3_465 . ?
C3 N2 C4 72.72(8) 3_465 . ?
C1 N2 C4 135.57(9) . . ?
C3 N2 C4 37.75(6) . . ?
C4 N2 C4 111.31(6) 3_465 . ?
C02 N01 C01 93.58(11) . . ?
C4 C1 C3 62.14(11) 3_465 3_465 ?
C4 C1 N2 102.40(13) 3_465 . ?
C3 C1 N2 40.29(6) 3_465 . ?
C4 C1 C6 14.26(10) 3_465 . ?
C3 C1 C6 58.42(9) 3_465 . ?
N2 C1 C6 97.82(10) . . ?
N2 N1 C3 101.37(14) 3_465 3_465 ?
N2 N1 C3 49.26(10) 3_465 . ?
C3 N1 C3 52.63(10) 3_465 . ?
N2 N1 C4 129.01(15) 3_465 3_465 ?
C3 N1 C4 55.03(8) 3_465 3_465 ?
C3 N1 C4 90.10(9) . 3_465 ?
N2 N1 C6 150.82(17) 3_465 . ?
C3 N1 C6 67.60(9) 3_465 . ?
C3 N1 C6 111.36(10) . . ?
C4 N1 C6 22.72(6) 3_465 . ?
N2 C3 C3 88.04(13) 3_465 3_465 ?
N2 C3 N1 159.75(14) 3_465 3_465 ?
C3 C3 N1 72.42(12) 3_465 3_465 ?
N2 C3 C4 104.72(11) 3_465 . ?
C3 C3 C4 117.05(15) 3_465 . ?
N1 C3 C4 80.47(10) 3_465 . ?
N2 C3 N1 33.46(8) 3_465 . ?
C3 C3 N1 54.95(10) 3_465 . ?
N1 C3 N1 127.37(10) 3_465 . ?
C4 C3 N1 121.42(11) . . ?
N2 C3 C1 67.94(10) 3_465 3_465 ?
C3 C3 C1 115.80(16) 3_465 3_465 ?
N1 C3 C1 115.46(12) 3_465 3_465 ?
C4 C3 C1 36.80(8) . 3_465 ?
N1 C3 C1 89.63(10) . 3_465 ?
N2 C3 N2 131.43(10) 3_465 . ?
C3 C3 N2 43.39(9) 3_465 . ?
N1 C3 N2 29.36(7) 3_465 . ?
C4 C3 N2 99.59(9) . . ?
N1 C3 N2 98.20(9) . . ?
C1 C3 N2 125.78(10) 3_465 . ?
N2 C3 C6 126.03(11) 3_465 3_465 ?
C3 C3 C6 125.13(14) 3_465 3_465 ?
N1 C3 C6 65.26(9) 3_465 3_465 ?
C4 C3 C6 25.63(7) . 3_465 ?
N1 C3 C6 147.04(11) . 3_465 ?
C1 C3 C6 59.68(9) 3_465 3_465 ?
N2 C3 C6 91.56(8) . 3_465 ?
N2 C3 C4 79.59(8) 3_465 3_465 ?
C3 C3 C4 34.72(9) 3_465 3_465 ?
N1 C3 C4 86.87(9) 3_465 3_465 ?
C4 C3 C4 151.77(8) . 3_465 ?
N1 C3 C4 50.33(7) . 3_465 ?
C1 C3 C4 138.01(10) 3_465 3_465 ?
N2 C3 C4 60.50(6) . 3_465 ?
C6 C3 C4 151.91(9) 3_465 3_465 ?
C6 C4 C1 144.8(2) 3_465 3_465 ?
C6 C4 C3 86.68(16) 3_465 . ?
C1 C4 C3 81.06(11) 3_465 . ?
C6 C4 N1 61.12(15) 3_465 3_465 ?
C1 C4 N1 123.26(13) 3_465 3_465 ?
C3 C4 N1 44.51(7) . 3_465 ?
C6 C4 N2 113.62(17) 3_465 3_465 ?
C1 C4 N2 49.43(9) 3_465 3_465 ?
C3 C4 N2 31.66(6) . 3_465 ?
N1 C4 N2 74.85(7) 3_465 3_465 ?
C6 C4 N2 76.26(15) 3_465 . ?
C1 C4 N2 113.40(12) 3_465 . ?
C3 C4 N2 42.66(6) . . ?
N1 C4 N2 15.49(5) 3_465 . ?
N2 C4 N2 68.69(6) 3_465 . ?
C6 C4 C3 98.72(16) 3_465 3_465 ?
C1 C4 C3 85.72(11) 3_465 3_465 ?
C3 C4 C3 28.23(8) . 3_465 ?
N1 C4 C3 39.57(6) 3_465 3_465 ?
N2 C4 C3 43.40(5) 3_465 3_465 ?
N2 C4 C3 27.69(4) . 3_465 ?
C4 C6 N1 96.17(16) 3_465 . ?
C4 C6 C1 20.91(14) 3_465 . ?
N1 C6 C1 102.03(10) . . ?
C4 C6 C3 67.70(15) 3_465 3_465 ?
N1 C6 C3 47.14(7) . 3_465 ?
C1 C6 C3 61.90(8) . 3_465 ?

_refine_diff_density_max         1.660
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.149



