# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1424480'
loop_
_audit_author_name
_audit_author_address
'Romain Gautier'
;CNRS
France
;
_audit_update_record             
;
2022-04-26 deposited with the CCDC.	2022-04-29 downloaded from the CCDC.
;
_audit_creation_date             2022-04-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_chemical_formula_moiety         '2(C3 H8 N), Br4 Cu'
_chemical_formula_sum            'C6 H16 Br4 Cu N2'
_chemical_formula_weight         499.367
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Br -0.28346 2.55990 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95570 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu 0.34125 1.28947 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19100 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   7.20781(14)
_cell_length_b                   7.23746(13)
_cell_length_c                   13.4221(2)
_cell_angle_alpha                92.2638(15)
_cell_angle_beta                 97.7120(17)
_cell_angle_gamma                90.2231(16)
_cell_volume                     693.28(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293
_cell_measurement_reflns_used    85
_cell_measurement_theta_min      5
_cell_measurement_theta_max      25
_exptl_absorpt_coefficient_mu    13.067
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1379 before and 0.0523 after correction.
The Ratio of minimum to maximum transmission is 0.6162.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.392
_exptl_crystal_description       block
_exptl_crystal_F_000             469.292
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.15
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.9830
_diffrn_reflns_Laue_measured_fraction_max 0.9865
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22934
_diffrn_reflns_point_group_measured_fraction_full 0.9830
_diffrn_reflns_point_group_measured_fraction_max 0.9865
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         28.10
_diffrn_reflns_theta_min         6.42
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD area detector'
_diffrn_measured_fraction_theta_full 0.9830
_diffrn_measured_fraction_theta_max 0.9865
_diffrn_measurement_device_type  'Bruker-Nonius Kappa CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              9
_reflns_limit_k_min              -9
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                2735
_reflns_number_total             3354
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004  (Burla et al.,  2007)'
_computing_data_collection       Supergui
_refine_diff_density_max         0.7225
_refine_diff_density_min         -0.7643
_refine_diff_density_rms         0.1474
_refine_ls_d_res_high            0.7545
_refine_ls_d_res_low             3.1804
_refine_ls_extinction_coef       0.0026(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0597
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    24
_refine_ls_number_parameters     121
_refine_ls_number_reflns         3354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0240
_refine_ls_restrained_S_all      1.0597
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0073P)²+0.6757P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0373
_refine_ls_wR_factor_ref         0.0416
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6), C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 N2(H2a,H2b), N3(H3a,H3b), C3(H3c,H3d), C4(H4a,H4b)
2.c Idealised Me refined as rotating group:
 C8(H8a,H8b,H8c), C9(H9a,H9b,H9c)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
C6 C 0.6518(4) 0.3681(4) 0.9881(2) 0.0352(6) Uani 1.000000 .
H6 H 0.7618(4) 0.4410(4) 1.0177(2) 0.0423(7) Uiso 1.000000 R
C8 C 0.7159(5) 0.1808(4) 0.9526(2) 0.0482(8) Uani 1.000000 .
H8a H 0.6093(5) 0.1090(12) 0.9224(15) 0.0723(11) Uiso 1.000000 GR
H8b H 0.800(2) 0.1968(5) 0.9040(12) 0.0723(11) Uiso 1.000000 GR
H8c H 0.779(3) 0.1178(13) 1.0090(4) 0.0723(11) Uiso 1.000000 GR
C7 C -0.1293(4) 0.8472(4) 0.5136(2) 0.0347(6) Uani 1.000000 .
H7 H -0.0683(4) 0.7430(4) 0.4828(2) 0.0417(7) Uiso 1.000000 R
C9 C -0.3035(4) 0.7771(5) 0.5517(2) 0.0470(7) Uani 1.000000 .
H9a H -0.2706(6) 0.680(2) 0.5973(12) 0.0705(11) Uiso 1.000000 GR
H9b H -0.3598(17) 0.8765(8) 0.5861(14) 0.0705(11) Uiso 1.000000 GR
H9c H -0.3906(13) 0.730(3) 0.4960(3) 0.0705(11) Uiso 1.000000 GR
Br1 Br 0.26205(4) 0.56560(4) 0.66985(2) 0.04309(9) Uani 1.000000 .
Br2 Br 0.19198(4) 0.17597(4) 0.82463(2) 0.04235(9) Uani 1.000000 .
Br3 Br -0.25999(4) 0.27779(4) 0.67834(2) 0.04354(9) Uani 1.000000 .
Br4 Br -0.09381(4) 0.69696(4) 0.82546(2) 0.04409(9) Uani 1.000000 .
Cu1 Cu 0.02356(5) 0.42958(5) 0.74913(3) 0.03735(10) Uani 1.000000 .
N2 N 0.0052(3) 0.9311(3) 0.59891(16) 0.0348(5) Uani 1.000000 .
H2a H -0.0529(3) 1.0214(3) 0.63052(16) 0.0418(6) Uiso 1.000000 R
H2b H 0.0397(3) 0.8440(3) 0.64358(16) 0.0418(6) Uiso 1.000000 R
N3 N 0.5516(3) 0.4693(3) 0.90135(16) 0.0354(5) Uani 1.000000 .
H3a H 0.6309(3) 0.4873(3) 0.85615(16) 0.0425(6) Uiso 1.000000 R
H3b H 0.4556(3) 0.3988(3) 0.87097(16) 0.0425(6) Uiso 1.000000 R
C3 C 0.1759(4) 1.0095(4) 0.5639(2) 0.0369(6) Uani 1.000000 .
H3c H 0.2448(4) 0.9103(4) 0.5353(2) 0.0442(8) Uiso 1.000000 R
H3d H 0.2562(4) 1.0651(4) 0.6211(2) 0.0442(8) Uiso 1.000000 R
C4 C 0.4785(4) 0.6512(4) 0.9333(2) 0.0364(6) Uani 1.000000 .
H4a H 0.4119(4) 0.7087(4) 0.8751(2) 0.0436(7) Uiso 1.000000 R
H4b H 0.5828(4) 0.7314(4) 0.9604(2) 0.0436(7) Uiso 1.000000 R


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
C6 H6 0.9800 . ?
C6 C8 1.513(4) . ?
C6 N3 1.503(3) . ?
C6 C4 1.514(4) 2_667 ?
C8 H8a 0.9600 . ?
C8 H8b 0.9600 . ?
C8 H8c 0.9600 . ?
C7 H7 0.9800 . ?
C7 C9 1.512(4) . ?
C7 N2 1.504(3) . ?
C7 C3 1.504(4) 2_576 ?
C9 H9a 0.9600 . ?
C9 H9b 0.9600 . ?
C9 H9c 0.9600 . ?
Br1 Cu1 2.3700(5) . ?
Br2 Cu1 2.3882(4) . ?
Br3 Cu1 2.3803(4) . ?
Br4 Cu1 2.3662(5) . ?
N2 H2a 0.9000 . ?
N2 H2b 0.9000 . ?
N2 C3 1.493(4) . ?
N3 H3a 0.9000 . ?
N3 H3b 0.9000 . ?
N3 C4 1.489(3) . ?
C3 H3c 0.9700 . ?
C3 H3d 0.9700 . ?
C4 H4a 0.9700 . ?
C4 H4b 0.9700 . ?

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
C8 C6 H6 108.80(16) . . ?
N3 C6 H6 108.80(14) . . ?
N3 C6 C8 110.6(2) . . ?
C4 C6 H6 108.80(15) 2_667 . ?
C4 C6 C8 111.0(2) 2_667 . ?
C4 C6 N3 108.8(2) 2_667 . ?
H8a C8 C6 109.5 . . ?
H8b C8 C6 109.5 . . ?
H8b C8 H8a 109.5 . . ?
H8c C8 C6 109.5 . . ?
H8c C8 H8a 109.5 . . ?
H8c C8 H8b 109.5 . . ?
C9 C7 H7 108.75(16) . . ?
N2 C7 H7 108.75(14) . . ?
N2 C7 C9 110.5(2) . . ?
C3 C7 H7 108.75(15) 2_576 . ?
C3 C7 C9 111.3(2) 2_576 . ?
C3 C7 N2 108.7(2) 2_576 . ?
H9a C9 C7 109.5 . . ?
H9b C9 C7 109.5 . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 C7 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
Br2 Cu1 Br1 99.846(16) . . ?
Br3 Cu1 Br1 130.321(19) . . ?
Br3 Cu1 Br2 100.430(16) . . ?
Br4 Cu1 Br1 99.907(16) . . ?
Br4 Cu1 Br2 129.716(19) . . ?
Br4 Cu1 Br3 100.935(16) . . ?
H2a N2 C7 109.15(14) . . ?
H2b N2 C7 109.15(13) . . ?
H2b N2 H2a 107.9 . . ?
C3 N2 C7 112.3(2) . . ?
C3 N2 H2a 109.15(14) . . ?
C3 N2 H2b 109.15(13) . . ?
H3a N3 C6 109.09(14) . . ?
H3b N3 C6 109.09(14) . . ?
H3b N3 H3a 107.8 . . ?
C4 N3 C6 112.5(2) . . ?
C4 N3 H3a 109.09(13) . . ?
C4 N3 H3b 109.09(14) . . ?
N2 C3 C7 112.3(2) . 2_576 ?
H3c C3 C7 109.14(15) . 2_576 ?
H3c C3 N2 109.14(14) . . ?
H3d C3 C7 109.14(15) . 2_576 ?
H3d C3 N2 109.14(13) . . ?
H3d C3 H3c 107.9 . . ?
N3 C4 C6 112.0(2) . 2_667 ?
H4a C4 C6 109.21(14) . 2_667 ?
H4a C4 N3 109.21(13) . . ?
H4b C4 C6 109.21(15) . 2_667 ?
H4b C4 N3 109.21(14) . . ?
H4b C4 H4a 107.9 . . ?

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
C6 N3 C4 C6 -57.08(19) . . . 2_667 ?
C6 C4 N3 C6 -57.1(2) 2_667 . . . ?
C7 N2 C3 C7 57.13(19) . . . 2_576 ?
C7 C3 N2 C7 57.1(2) 2_576 . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_new
_database_code_depnum_ccdc_archive 'CCDC 1424487'
loop_
_audit_author_name
_audit_author_address
'Romain Gautier'
;CNRS
France
;
_audit_update_record             
;
2022-04-26 deposited with the CCDC.	2022-04-29 downloaded from the CCDC.
;
_audit_creation_date             2022-04-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H16 N2, Ag2 Br4'
_chemical_formula_sum            'C6 H16 Ag2 Br4 N2'
_chemical_formula_weight         651.59
_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'
Ag Ag -0.8971 1.1015 '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'
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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.9147(16)
_cell_length_b                   8.0914(16)
_cell_length_c                   12.984(4)
_cell_angle_alpha                90
_cell_angle_beta                 118.58(2)
_cell_angle_gamma                90
_cell_volume                     730.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    92
_cell_measurement_temperature    293
_cell_measurement_theta_max      25
_cell_measurement_theta_min      5
_shelx_estimated_absorpt_T_max   0.007
_shelx_estimated_absorpt_T_min   0.007
_exptl_absorpt_coefficient_mu    13.595
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1418 before and 0.0632 after correction.
The Ratio of minimum to maximum transmission is 0.5714.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.963
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12933
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.598
_diffrn_reflns_theta_min         6.503
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1448
_reflns_number_total             1669
_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       ?
_computing_data_collection       supergui
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004  (Burla et al.,  2007)'
_refine_diff_density_max         1.326
_refine_diff_density_min         -1.240
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       0.0207(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         1669
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0252
_refine_ls_restrained_S_all      1.074
_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)+(0.0047P)²+2.4301P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0498
_refine_ls_wR_factor_ref         0.0533
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3)
2.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C2(H2A,H2B)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_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
C4 C 0.2653(6) -0.5568(6) 0.1114(4) 0.0419(10) Uani 1 1 d . . . . .
H4A H 0.199307 -0.462040 0.119087 0.063 Uiso 1 1 calc R U . . .
H4B H 0.323994 -0.616852 0.183995 0.063 Uiso 1 1 calc R U . . .
H4C H 0.175213 -0.627026 0.050093 0.063 Uiso 1 1 calc R U . . .
C3 C 0.4192(5) -0.5010(5) 0.0813(3) 0.0298(8) Uani 1 1 d . . . . .
H3 H 0.507811 -0.426147 0.142871 0.036 Uiso 1 1 calc R U . . .
Ag1 Ag 0.01279(6) -0.96766(5) -0.11415(3) 0.05293(14) Uani 1 1 d . . . . .
Br1 Br 0.05598(6) -0.70552(5) -0.22346(3) 0.03918(14) Uani 1 1 d . . . . .
Br2 Br -0.30819(6) -0.94109(5) -0.08974(4) 0.04045(14) Uani 1 1 d . . . . .
N1 N 0.3265(4) -0.4095(4) -0.0337(3) 0.0287(6) Uani 1 1 d . . . . .
H1A H 0.239597 -0.474845 -0.088603 0.034 Uiso 1 1 calc R U . . .
H1B H 0.265212 -0.321404 -0.026933 0.034 Uiso 1 1 calc R U . . .
C2 C 0.4680(5) -0.3548(5) -0.0718(3) 0.0301(8) Uani 1 1 d . . . . .
H2A H 0.556083 -0.275587 -0.015701 0.036 Uiso 1 1 calc R U . . .
H2B H 0.400325 -0.300144 -0.147270 0.036 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
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C3 1.515(5) . ?
C3 H3 0.9800 . ?
C3 N1 1.506(5) . ?
C3 C2 1.510(5) 3_645 ?
Ag1 Ag1 3.1106(12) 3_535 ?
Ag1 Br1 2.6636(7) . ?
Ag1 Br1 2.7109(8) 2_544 ?
Ag1 Br2 2.7149(8) . ?
Ag1 Br2 2.6643(11) 3_535 ?
Br1 Ag1 2.7108(8) 2_554 ?
Br2 Ag1 2.6643(11) 3_535 ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C2 1.491(5) . ?
C2 C3 1.510(5) 3_645 ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?

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
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
C4 C3 H3 108.9 . . ?
N1 C3 C4 109.4(3) . . ?
N1 C3 H3 108.9 . . ?
N1 C3 C2 109.0(3) . 3_645 ?
C2 C3 C4 111.7(3) 3_645 . ?
C2 C3 H3 108.9 3_645 . ?
Br1 Ag1 Ag1 122.78(3) 2_544 3_535 ?
Br1 Ag1 Ag1 136.49(2) . 3_535 ?
Br1 Ag1 Br1 100.37(2) . 2_544 ?
Br1 Ag1 Br2 111.40(2) . . ?
Br1 Ag1 Br2 118.35(2) . 3_535 ?
Br1 Ag1 Br2 107.22(3) 2_544 . ?
Br2 Ag1 Ag1 53.91(2) . 3_535 ?
Br2 Ag1 Ag1 55.44(2) 3_535 3_535 ?
Br2 Ag1 Br1 109.29(3) 3_535 2_544 ?
Br2 Ag1 Br2 109.35(3) 3_535 . ?
Ag1 Br1 Ag1 161.928(19) . 2_554 ?
Ag1 Br2 Ag1 70.65(3) 3_535 . ?
C3 N1 H1A 109.0 . . ?
C3 N1 H1B 109.0 . . ?
H1A N1 H1B 107.8 . . ?
C2 N1 C3 112.8(3) . . ?
C2 N1 H1A 109.0 . . ?
C2 N1 H1B 109.0 . . ?
C3 C2 H2A 109.4 3_645 . ?
C3 C2 H2B 109.4 3_645 . ?
N1 C2 C3 111.4(3) . 3_645 ?
N1 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?

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
C4 C3 N1 C2 -178.1(3) . . . . ?
C3 N1 C2 C3 57.1(4) . . . 3_645 ?
C2 C3 N1 C2 -55.7(4) 3_645 . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_new_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1424486'
loop_
_audit_author_name
_audit_author_address
'Romain Gautier'
;CNRS
France
;
_audit_update_record             
;
2022-04-26 deposited with the CCDC.	2022-04-29 downloaded from the CCDC.
;
_audit_creation_date             2022-04-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_chemical_formula_moiety         'Ag Cl2, C3 H8 N'
_chemical_formula_sum            'C3 H8 Ag Cl2 N'
_chemical_formula_weight         236.877
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Ag -0.87744 1.09825 19.28080 16.68850 4.80450 1.04630 0.64460 7.47260 24.66050
99.81560 5.17900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   7.8025(3)
_cell_length_b                   7.7952(4)
_cell_length_c                   12.6471(6)
_cell_angle_alpha                90
_cell_angle_beta                 119.124(4)
_cell_angle_gamma                90
_cell_volume                     671.97(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293
_cell_measurement_reflns_used    80
_cell_measurement_theta_min      2
_cell_measurement_theta_max      25
_exptl_absorpt_coefficient_mu    3.676
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0912 before and 0.0667 after correction.
The Ratio of minimum to maximum transmission is 0.7819.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.341
_exptl_crystal_description       block
_exptl_crystal_F_000             453.805
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.9820
_diffrn_reflns_Laue_measured_fraction_max 0.9871
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13666
_diffrn_reflns_point_group_measured_fraction_full 0.9820
_diffrn_reflns_point_group_measured_fraction_max 0.9871
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.48
_diffrn_reflns_theta_min         6.41
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD area detector'
_diffrn_measured_fraction_theta_full 0.9820
_diffrn_measured_fraction_theta_max 0.9871
_diffrn_measurement_device_type  'Bruker-Nonius Kappa CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -10
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                1275
_reflns_number_total             1681
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004  (Burla et al.,  2007)'
_computing_data_collection       Supergui
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_diff_density_max         1.0861
_refine_diff_density_min         -1.1039
_refine_diff_density_rms         0.1515
_refine_ls_d_res_high            0.7452
_refine_ls_d_res_low             3.1847
_refine_ls_goodness_of_fit_ref   1.0303
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    12
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1681
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0287
_refine_ls_restrained_S_all      1.0303
_refine_ls_shift/su_max          -0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0139P)²+1.2661P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0545
_refine_ls_wR_factor_ref         0.0620
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
3. Others
 Fixed Sof: C1(0.5) C2(0.5) N1(0.5) N2(0.5)
4.a Ternary CH refined with riding coordinates:
 C4(H4)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), N1(H1a,H1b)
4.c Idealised Me refined as rotating group:
 C3(H3a,H3b,H3c)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
Ag1 Ag 0.48155(5) -0.04092(4) -0.38268(3) 0.05275(12) Uani 1.000000 .
Cl1 Cl 0.79127(13) -0.06490(11) -0.41353(7) 0.0405(2) Uani 1.000000 .
Cl2 Cl 0.44456(13) -0.30556(11) -0.27894(7) 0.0396(2) Uani 1.000000 .
C3 C 0.2291(5) -0.4367(5) -0.6198(3) 0.0418(8) Uani 1.000000 .
C4 C 0.0765(5) -0.4963(4) -0.5862(3) 0.0290(7) Uani 1.000000 .
N1 N 0.1755(4) -0.5932(3) -0.4688(2) 0.0284(5) Uani 1.000000 .
C2 C 0.0361(5) -0.6529(4) -0.4271(3) 0.0305(7) Uani 1.000000 .
H3a H 0.320(2) -0.360(3) -0.5585(12) 0.0627(12) Uiso 1.000000 GR
H3b H 0.299(3) -0.5343(6) -0.626(2) 0.0627(12) Uiso 1.000000 GR
H3c H 0.1653(6) -0.378(3) -0.6961(12) 0.0627(12) Uiso 1.000000 GR
H4 H -0.0161(5) -0.5730(4) -0.6497(3) 0.0348(8) Uiso 1.000000 R
H2a H 0.1086(5) -0.7109(4) -0.3498(3) 0.0366(8) Uiso 1.000000 R
H2b H -0.0555(5) -0.7343(4) -0.4850(3) 0.0366(8) Uiso 1.000000 R
H1a H 0.2374(4) -0.6849(3) -0.4778(2) 0.0341(6) Uiso 1.000000 R
H1b H 0.2668(4) -0.5253(3) -0.4115(2) 0.0341(6) Uiso 1.000000 R


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
Ag1 Ag1 3.1825(6) 3_654 ?
Ag1 Cl1 2.5523(9) 3_654 ?
Ag1 Cl1 2.6353(10) . ?
Ag1 Cl2 2.5941(9) 2_654 ?
Ag1 Cl2 2.5355(9) . ?
C3 C4 1.519(5) . ?
C3 H3a 0.9600 . ?
C3 H3b 0.9600 . ?
C3 H3c 0.9600 . ?
C4 N1 1.501(4) . ?
C4 C2 1.515(4) 3_544 ?
C4 H4 0.9800 . ?
N1 C2 1.496(4) . ?
N1 H1a 0.9000 . ?
N1 H1b 0.9000 . ?
C2 H2a 0.9700 . ?
C2 H2b 0.9700 . ?

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
Cl2 Ag1 Cl1 111.25(3) . . ?
Cl2 Ag1 Cl1 107.38(3) 2_654 . ?
Cl2 Ag1 Cl1 108.87(3) 2_654 3_654 ?
Cl2 Ag1 Cl1 122.44(3) . 3_654 ?
H3a C3 C4 109.5 . . ?
H3b C3 C4 109.5 . . ?
H3b C3 H3a 109.5 . . ?
H3c C3 C4 109.5 . . ?
H3c C3 H3a 109.5 . . ?
H3c C3 H3b 109.5 . . ?
N1 C4 C3 109.5(3) . . ?
C2 C4 C3 111.9(3) 3_544 . ?
C2 C4 N1 108.9(2) 3_544 . ?
H4 C4 C3 108.84(18) . . ?
H4 C4 N1 108.84(16) . . ?
H4 C4 C2 108.84(17) . 3_544 ?
C2 N1 C4 113.1(2) . . ?
H1a N1 C4 108.95(15) . . ?
H1a N1 C2 108.95(15) . . ?
H1b N1 C4 108.95(16) . . ?
H1b N1 C2 108.95(16) . . ?
H1b N1 H1a 107.8 . . ?
N1 C2 C4 111.2(2) . 3_544 ?
H2a C2 C4 109.40(16) . 3_544 ?
H2a C2 N1 109.40(15) . . ?
H2b C2 C4 109.40(17) . 3_544 ?
H2b C2 N1 109.40(16) . . ?
H2b C2 H2a 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 C4 N1 C2 178.5(3) . . . . ?
C3 C4 C2 N1 -175.9(3) . . 3_544 3_544 ?
C4 N1 C2 C4 -57.1(2) . . . 3_544 ?
C4 C2 N1 C4 -57.1(3) 3_544 . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_new_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1424485'
loop_
_audit_author_name
_audit_author_address
'Romain Gautier'
;CNRS
France
;
_audit_update_record             
;
2022-04-26 deposited with the CCDC.	2022-04-29 downloaded from the CCDC.
;
_audit_creation_date             2022-04-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C3 H8 N, Br2 Cu'
_chemical_formula_sum            'C3 H8 Br2 Cu N'
_chemical_formula_weight         281.46
_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.0150(4)
_cell_length_b                   7.8040(2)
_cell_length_c                   12.2864(2)
_cell_angle_alpha                90
_cell_angle_beta                 117.617(2)
_cell_angle_gamma                90
_cell_volume                     680.94(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293
_cell_measurement_reflns_used    85
_cell_measurement_theta_min      5
_cell_measurement_theta_max      25
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.826
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.3988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1173 before and 0.0541 after correction.
The Ratio of minimum to maximum transmission is 0.5342.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.745
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25270
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.302
_diffrn_reflns_theta_min         6.434
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker-Nonius Kappa CCD diffractometer'
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2075
_reflns_number_total             2602
_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       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004  (Burla et al.,  2007)'
_computing_data_collection       Supergui
_refine_diff_density_max         1.811
_refine_diff_density_min         -1.947
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       0.0295(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         2602
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0308
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0191P)²+2.2389P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0689
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2)
2.b Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), C3(H3A,H3B)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_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
C2 C -0.4227(4) -0.4957(4) -0.5874(3) 0.0219(5) Uani 1 1 d . . . . .
H2 H -0.509042 -0.414931 -0.648630 0.026 Uiso 1 1 calc R U . . .
C4 C -0.2746(5) -0.5502(5) -0.6244(3) 0.0341(7) Uani 1 1 d . . . . .
H4A H -0.206295 -0.451309 -0.628197 0.051 Uiso 1 1 calc R U . . .
H4B H -0.334610 -0.604334 -0.703494 0.051 Uiso 1 1 calc R U . . .
H4C H -0.189219 -0.629411 -0.564850 0.051 Uiso 1 1 calc R U . . .
Br1 Br -0.27089(5) -0.04516(4) -0.58011(3) 0.02747(9) Uani 1 1 d . . . . .
Br2 Br 0.04984(5) -0.28531(4) -0.72353(3) 0.02702(9) Uani 1 1 d . . . . .
Cu1 Cu 0.00789(8) -0.02279(8) -0.62144(5) 0.04679(15) Uani 1 1 d . . . . .
N2 N -0.3295(3) -0.4081(3) -0.4652(2) 0.0221(5) Uani 1 1 d . . . . .
H2A H -0.245571 -0.478935 -0.410336 0.026 Uiso 1 1 calc R U . . .
H2B H -0.267750 -0.316496 -0.470806 0.026 Uiso 1 1 calc R U . . .
C3 C -0.5345(4) -0.6468(4) -0.5793(3) 0.0235(5) Uani 1 1 d . . . . .
H3A H -0.602540 -0.699284 -0.659660 0.028 Uiso 1 1 calc R U . . .
H3B H -0.449237 -0.731626 -0.523559 0.028 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
C2 H2 0.9800 . ?
C2 C4 1.515(4) . ?
C2 N2 1.497(4) . ?
C2 C3 1.512(4) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
Br1 Cu1 2.4530(6) 3_554 ?
Br1 Cu1 2.5166(7) . ?
Br2 Cu1 2.5049(7) . ?
Br2 Cu1 2.5416(7) 2_543 ?
Cu1 Br1 2.4530(6) 3_554 ?
Cu1 Br2 2.5416(7) 2_553 ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 C3 1.490(4) 3_444 ?
C3 N2 1.490(4) 3_444 ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?

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
C4 C2 H2 108.8 . . ?
N2 C2 H2 108.8 . . ?
N2 C2 C4 109.5(3) . . ?
N2 C2 C3 109.0(2) . . ?
C3 C2 H2 108.8 . . ?
C3 C2 C4 111.8(3) . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Cu1 Br1 Cu1 76.16(2) 3_554 . ?
Cu1 Br2 Cu1 162.100(17) . 2_543 ?
Br1 Cu1 Br1 103.84(2) 3_554 . ?
Br1 Cu1 Br2 115.49(3) 3_554 . ?
Br1 Cu1 Br2 109.37(2) . 2_553 ?
Br1 Cu1 Br2 111.81(2) 3_554 2_553 ?
Br2 Cu1 Br1 112.47(2) . . ?
Br2 Cu1 Br2 103.955(19) . 2_553 ?
C2 N2 H2A 109.0 . . ?
C2 N2 H2B 109.0 . . ?
H2A N2 H2B 107.8 . . ?
C3 N2 C2 112.9(2) 3_444 . ?
C3 N2 H2A 109.0 3_444 . ?
C3 N2 H2B 109.0 3_444 . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
N2 C3 C2 110.9(2) 3_444 . ?
N2 C3 H3A 109.5 3_444 . ?
N2 C3 H3B 109.5 3_444 . ?
H3A C3 H3B 108.0 . . ?

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
C4 C2 N2 C3 -178.9(3) . . . 3_444 ?
C4 C2 C3 N2 176.3(3) . . . 3_444 ?
N2 C2 C3 N2 55.1(3) . . . 3_444 ?
C3 C2 N2 C3 -56.3(3) . . . 3_444 ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_new_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1424481'
loop_
_audit_author_name
_audit_author_address
'Romain Gautier'
;CNRS
France
;
_audit_update_record             
;
2022-04-26 deposited with the CCDC.	2022-04-29 downloaded from the CCDC.
;
_audit_creation_date             2022-04-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_chemical_formula_moiety         'Br2 Cd0.5, C3 H8 N'
_chemical_formula_sum            'C3 H8 Br2 Cd0.5 N'
_chemical_formula_weight         274.117
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Br -0.28346 2.55990 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95570 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cd -0.80532 1.22853 19.22140 17.64440 4.46100 1.60290 0.59460 6.90890 24.70080
87.48250 5.06940 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z+1/2
3 -x,y+1/2,-z
4 -x+1/2,-y,z+1/2
5 -x,-y,-z
6 -x-1/2,y-1/2,z-1/2
7 x,-y-1/2,z
8 x-1/2,y,-z-1/2

_symmetry_Int_Tables_number      62
_cell_length_a                   13.7873(5)
_cell_length_b                   14.7844(10)
_cell_length_c                   6.9901(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1424.84(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    293
_cell_measurement_reflns_used    105
_cell_measurement_theta_min      2
_cell_measurement_theta_max      25
_exptl_absorpt_coefficient_mu    12.716
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1215 before and 0.0653 after correction.
The Ratio of minimum to maximum transmission is 0.5812.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.556
_exptl_crystal_description       block
_exptl_crystal_F_000             1009.949
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.10
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.9815
_diffrn_reflns_Laue_measured_fraction_max 0.9871
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            25708
_diffrn_reflns_point_group_measured_fraction_full 0.9815
_diffrn_reflns_point_group_measured_fraction_max 0.9871
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         6.42
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD area detector'
_diffrn_measured_fraction_theta_full 0.9815
_diffrn_measured_fraction_theta_max 0.9871
_diffrn_measurement_device_type  'Bruker-Nonius Kappa CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              19
_reflns_limit_h_min              0
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_gt                1476
_reflns_number_total             2219
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004  (Burla et al.,  2007)'
_computing_data_collection       Supergui
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_diff_density_max         1.8182
_refine_diff_density_min         -1.7105
_refine_diff_density_rms         0.3576
_refine_ls_d_res_high            0.7002
_refine_ls_d_res_low             3.1794
_refine_ls_goodness_of_fit_ref   1.0409
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    12
_refine_ls_number_parameters     65
_refine_ls_number_reflns         2219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0364
_refine_ls_restrained_S_all      1.0409
_refine_ls_shift/su_max          -0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0055P)²+2.9288P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0436
_refine_ls_wR_factor_ref         0.0516
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
3. Others
 Fixed Sof: C1(0.5) C2(0.5) N1(0.5) N2(0.5)
4.a Ternary CH refined with riding coordinates:
 C4(H4)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), N1(H1a,H1b)
4.c Idealised Me refined as rotating group:
 C3(H3a,H3b,H3c)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cd1 Cd 0.23934(3) 0.25 0.30994(6) 0.03704(12) Uani 1.000000 2 S T P
Br1 Br 0.42229(4) 0.25 0.21844(8) 0.03538(14) Uani 1.000000 2 S T P
Br3 Br 0.18418(3) 0.09747(3) 0.15442(6) 0.03876(11) Uani 1.000000 1 . . .
Br2 Br 0.19776(5) 0.25 0.66278(9) 0.05445(19) Uani 1.000000 2 S T P
C3 C -0.0429(3) 0.1246(3) 0.8057(6) 0.0436(10) Uani 1.000000 1 . . .
C4 C -0.0072(3) 0.0801(3) 0.6239(5) 0.0293(8) Uani 1.000000 1 . . .
N1 N 0.0920(2) -0.0431(2) 0.4864(4) 0.0308(7) Uani 1.000000 1 . . .
C2 C 0.0622(3) 0.0042(3) 0.6649(5) 0.0317(8) Uani 1.000000 1 . . .
H3a H -0.0909(15) 0.1693(13) 0.7746(7) 0.0654(15) Uiso 1.000000 1 GR . .
H3b H -0.0710(18) 0.0797(4) 0.8880(18) 0.0654(15) Uiso 1.000000 1 GR . .
H3c H 0.0105(5) 0.1531(16) 0.870(2) 0.0654(15) Uiso 1.000000 1 GR . .
H4 H 0.0258(3) 0.1255(3) 0.5453(5) 0.0352(10) Uiso 1.000000 1 R . .
H2a H 0.1193(3) 0.0282(3) 0.7283(5) 0.0380(10) Uiso 1.000000 1 R . .
H2b H 0.0317(3) -0.0388(3) 0.7507(5) 0.0380(10) Uiso 1.000000 1 R . .
H1a H 0.1323(2) -0.0889(2) 0.5166(4) 0.0370(9) Uiso 1.000000 1 R . .
H1b H 0.1250(2) -0.0042(2) 0.4115(4) 0.0370(9) Uiso 1.000000 1 R . .


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 Br1 2.6023(7) . ?
Cd1 Br3 2.6164(5) . ?
Cd1 Br3 2.6164(5) 7_565 ?
Cd1 Br2 2.5321(8) . ?
C3 C4 1.514(5) . ?
C3 H3a 0.9600 . ?
C3 H3b 0.9600 . ?
C3 H3c 0.9600 . ?
C4 N1 1.504(4) 5_556 ?
C4 C2 1.502(5) . ?
C4 H4 0.9800 . ?
N1 C2 1.488(4) . ?
N1 H1a 0.9000 . ?
N1 H1b 0.9000 . ?
C2 H2a 0.9700 . ?
C2 H2b 0.9700 . ?

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
Br3 Cd1 Br1 100.348(14) . . ?
Br3 Cd1 Br1 100.348(14) 7_565 . ?
Br3 Cd1 Br3 119.06(3) 7_565 . ?
Br2 Cd1 Br1 117.31(3) . . ?
Br2 Cd1 Br3 109.811(15) . 7_565 ?
Br2 Cd1 Br3 109.811(15) . . ?
H3a C3 C4 109.5 . . ?
H3b C3 C4 109.5 . . ?
H3b C3 H3a 109.5 . . ?
H3c C3 C4 109.5 . . ?
H3c C3 H3a 109.5 . . ?
H3c C3 H3b 109.5 . . ?
N1 C4 C3 109.6(3) 5_556 . ?
C2 C4 C3 111.8(3) . . ?
C2 C4 N1 108.8(3) . 5_556 ?
H4 C4 C3 108.9(2) . . ?
H4 C4 N1 108.87(18) . 5_556 ?
H4 C4 C2 108.9(2) . . ?
C2 N1 C4 112.7(3) . 5_556 ?
H1a N1 C4 109.06(18) . 5_556 ?
H1a N1 C2 109.06(17) . . ?
H1b N1 C4 109.06(18) . 5_556 ?
H1b N1 C2 109.06(19) . . ?
H1b N1 H1a 107.8 . . ?
N1 C2 C4 111.5(3) . . ?
H2a C2 C4 109.3(2) . . ?
H2a C2 N1 109.32(18) . . ?
H2b C2 C4 109.3(2) . . ?
H2b C2 N1 109.32(19) . . ?
H2b C2 H2a 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 C4 N1 C2 -178.3(3) . . 5_556 5_556 ?
C3 C4 C2 N1 176.3(3) . . . . ?
C4 N1 C2 C4 -57.3(3) 5_556 . . . ?
C4 C2 N1 C4 -57.3(3) . . . 5_556 ?


_olex2_submission_special_instructions 'No special instructions were received'
