# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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 1535112'
_audit_update_record             
;
2017-02-28 deposited with the CCDC.
2017-11-08 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         'Br3 Cd, C5 H12 N'
_chemical_formula_sum            'C5 H12 Br3 Cd N'
_chemical_formula_weight         438.27

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'
Cd Cd -0.8075 1.2024 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.977(14)
_cell_length_b                   15.04(3)
_cell_length_c                   12.106(18)
_cell_angle_alpha                90
_cell_angle_beta                 123.82
_cell_angle_gamma                90
_cell_volume                     1055(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2323
_cell_measurement_theta_min      2.436
_cell_measurement_theta_max      25.000

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.759
_exptl_crystal_F_000             808.0
_exptl_transmission_factor_min   0.07
_exptl_transmission_factor_max   0.201
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    13.370
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku, SCXmini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5512
_diffrn_reflns_av_unetI/netI     0.1597
_diffrn_reflns_av_R_equivalents  0.1539
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.436
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             1831
_reflns_number_gt                1082
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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)+(0.1760P)²] 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       0.008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1831
_refine_ls_number_parameters     96
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.1602
_refine_ls_R_factor_gt           0.1175
_refine_ls_wR_factor_ref         0.3408
_refine_ls_wR_factor_gt          0.2981
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.001
_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 0.0000 0.0000 0.5000 0.0547(9) Uani 1 2 d S . P . .
Cd2 Cd 0.5000 0.0000 0.5000 0.0549(9) Uani 1 2 d S . P . .
Br2 Br 0.4470(4) 0.0399(2) 0.7036(2) 0.0724(11) Uani 1 1 d . . . . .
Br3 Br 0.2001(5) -0.13629(17) 0.4464(3) 0.0714(10) Uani 1 1 d . . . . .
Br4 Br 0.1035(5) 0.10290(17) 0.3491(3) 0.0632(10) Uani 1 1 d . . . . .
N1 N 0.3355(2) 0.28415(10) 0.56725(15) 0.203(14) Uani 1 1 d D U . . .
H1 H 0.3065 0.2230 0.5336 0.244 Uiso 1 1 calc R U . . .
C2 C 0.4085(4) 0.33055(14) 0.4972(2) 0.186(19) Uani 1 1 d D U . . .
H2A H 0.3672 0.2980 0.4177 0.224 Uiso 1 1 calc R U . . .
H2B H 0.5748 0.3378 0.5519 0.224 Uiso 1 1 calc R U . . .
C3 C 0.2917(3) 0.42066(12) 0.4601(3) 0.193(19) Uani 1 1 d D U . . .
H3A H 0.3719 0.4629 0.5326 0.231 Uiso 1 1 calc R U . . .
H3B H 0.2771 0.4449 0.3814 0.231 Uiso 1 1 calc R U . . .
C4 C 0.0652(2) 0.39503(12) 0.4341(2) 0.21(2) Uani 1 1 d D U . . .
H4A H -0.0398 0.3762 0.3426 0.248 Uiso 1 1 calc R U . . .
H4B H -0.0037 0.4442 0.4521 0.248 Uiso 1 1 calc R U . . .
C5 C 0.1215(2) 0.31870(15) 0.5292(2) 0.20(2) Uani 1 1 d D U . . .
H5A H 0.1269 0.3396 0.6067 0.235 Uiso 1 1 calc R U . . .
H5B H 0.0038 0.2730 0.4861 0.235 Uiso 1 1 calc R U . . .
C6 C 0.4979(3) 0.2782(3) 0.70462(16) 0.204(14) Uani 1 1 d D U . . .
H6A H 0.4195 0.2744 0.7492 0.306 Uiso 1 1 calc R U . . .
H6B H 0.5945 0.3300 0.7349 0.306 Uiso 1 1 calc R U . . .
H6C H 0.5911 0.2261 0.7240 0.306 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 Br3 2.753(5) . ?
Cd1 Br3 2.753(5) 3_556 ?
Cd1 Br2 2.758(5) 3_556 ?
Cd1 Br2 2.758(5) . ?
Cd1 Br4 2.779(4) . ?
Cd1 Br4 2.779(4) 3_556 ?
Cd2 Br3 2.737(5) . ?
Cd2 Br3 2.737(5) 3_656 ?
Cd2 Br2 2.754(4) 3_656 ?
Cd2 Br2 2.754(4) . ?
Cd2 Br4 2.786(5) . ?
Cd2 Br4 2.786(5) 3_656 ?
N1 C2 1.3950(14) . ?
N1 C5 1.395(3) . ?
N1 C6 1.4000(19) . ?
N1 H1 0.9800 . ?
C2 C3 1.515(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.480(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.515(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?

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 Br3 180.0 . 3_556 ?
Br3 Cd1 Br2 95.56(15) . 3_556 ?
Br3 Cd1 Br2 84.44(15) 3_556 3_556 ?
Br3 Cd1 Br2 84.44(15) . . ?
Br3 Cd1 Br2 95.56(16) 3_556 . ?
Br2 Cd1 Br2 180.00(14) 3_556 . ?
Br3 Cd1 Br4 84.75(14) . . ?
Br3 Cd1 Br4 95.25(14) 3_556 . ?
Br2 Cd1 Br4 96.44(15) 3_556 . ?
Br2 Cd1 Br4 83.56(15) . . ?
Br3 Cd1 Br4 95.25(14) . 3_556 ?
Br3 Cd1 Br4 84.75(14) 3_556 3_556 ?
Br2 Cd1 Br4 83.56(15) 3_556 3_556 ?
Br2 Cd1 Br4 96.44(15) . 3_556 ?
Br4 Cd1 Br4 180.0 . 3_556 ?
Br3 Cd2 Br3 180.0 . 3_656 ?
Br3 Cd2 Br2 95.18(11) . 3_656 ?
Br3 Cd2 Br2 84.81(11) 3_656 3_656 ?
Br3 Cd2 Br2 84.82(11) . . ?
Br3 Cd2 Br2 95.19(11) 3_656 . ?
Br2 Cd2 Br2 180.00(14) 3_656 . ?
Br3 Cd2 Br4 84.92(17) . . ?
Br3 Cd2 Br4 95.08(17) 3_656 . ?
Br2 Cd2 Br4 96.51(13) 3_656 . ?
Br2 Cd2 Br4 83.50(13) . . ?
Br3 Cd2 Br4 95.08(17) . 3_656 ?
Br3 Cd2 Br4 84.92(18) 3_656 3_656 ?
Br2 Cd2 Br4 83.50(13) 3_656 3_656 ?
Br2 Cd2 Br4 96.50(13) . 3_656 ?
Br4 Cd2 Br4 180.0 . 3_656 ?
Cd2 Br2 Cd1 78.53(15) . . ?
Cd2 Br3 Cd1 78.91(17) . . ?
Cd1 Br4 Cd2 77.65(15) . . ?
C2 N1 C5 107.40(12) . . ?
C2 N1 C6 115.21(13) . . ?
C5 N1 C6 115.21(7) . . ?
C2 N1 H1 106.1 . . ?
C5 N1 H1 106.1 . . ?
C6 N1 H1 106.1 . . ?
N1 C2 C3 108.05(11) . . ?
N1 C2 H2A 110.1 . . ?
C3 C2 H2A 110.1 . . ?
N1 C2 H2B 110.1 . . ?
C3 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
C4 C3 C2 99.46(13) . . ?
C4 C3 H3A 111.9 . . ?
C2 C3 H3A 111.9 . . ?
C4 C3 H3B 111.9 . . ?
C2 C3 H3B 111.9 . . ?
H3A C3 H3B 109.6 . . ?
C3 C4 C5 103.99(5) . . ?
C3 C4 H4A 111.0 . . ?
C5 C4 H4A 111.0 . . ?
C3 C4 H4B 111.0 . . ?
C5 C4 H4B 111.0 . . ?
H4A C4 H4B 109.0 . . ?
N1 C5 C4 108.05(5) . . ?
N1 C5 H5A 110.1 . . ?
C4 C5 H5A 110.1 . . ?
N1 C5 H5B 110.1 . . ?
C4 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

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
C5 N1 C2 C3 24.8(2) . . . . ?
C6 N1 C2 C3 -105.1(3) . . . . ?
N1 C2 C3 C4 -35.9(2) . . . . ?
C2 C3 C4 C5 31.95(12) . . . . ?
C2 N1 C5 C4 -3.04(14) . . . . ?
C6 N1 C5 C4 126.8(2) . . . . ?
C3 C4 C5 N1 -19.84(8) . . . . ?

_refine_diff_density_max         2.438
_refine_diff_density_min         -2.317
_refine_diff_density_rms         0.348



####################################################################### 
# 
# 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_s1
_database_code_depnum_ccdc_archive 'CCDC 1535113'
_audit_update_record             
;
2017-02-28 deposited with the CCDC.
2017-11-08 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         'Br3 Cd, C5 H12 N'
_chemical_formula_sum            'C5 H12 Br3 Cd N'
_chemical_formula_weight         438.27

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'
Cd Cd -0.8075 1.2024 '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'

_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'

_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+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   15.322(4)
_cell_length_b                   7.0479(14)
_cell_length_c                   10.105(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1091.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2323
_cell_measurement_theta_min      3.337
_cell_measurement_theta_max      24.995

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.668
_exptl_crystal_F_000             808
_exptl_transmission_factor_min   0.077
_exptl_transmission_factor_max   0.212
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    12.927
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku, SCXmini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5834
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_av_R_equivalents  0.0928
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.337
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_full        24.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             1039
_reflns_number_gt                686
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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)+(0.0473P)²+3.9375P] 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       0.0081(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1039
_refine_ls_number_parameters     57
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1198
_refine_ls_wR_factor_gt          0.1085
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_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 0.0000 0.5000 0.5000 0.0566(5) Uani 1 2 d S . P . .
Br1 Br 0.03801(12) 0.2500 0.29477(17) 0.0684(6) Uani 1 2 d S T P . .
Br2 Br 0.13512(11) 0.7500 0.4470(2) 0.0720(6) Uani 1 2 d S T P . .
Br3 Br -0.10232(11) 0.7500 0.34965(17) 0.0669(6) Uani 1 2 d S T P . .
N1 N 0.7124(9) 0.7500 0.5906(12) 0.223(12) Uani 1 2 d DS TU P . .
H1 H 0.7712 0.7500 0.5525 0.268 Uiso 1 2 calc R U P . .
C1 C 0.6753(11) 0.9145(3) 0.5371(15) 0.204(10) Uani 1 1 d D U . . .
H1A H 0.7191 0.9867 0.4896 0.245 Uiso 1 1 calc R U . . .
H1B H 0.6517 0.9935 0.6071 0.245 Uiso 1 1 calc R U . . .
C2 C 0.6031(13) 0.8543(7) 0.4436(19) 0.214(11) Uani 1 1 d D U . . .
H2A H 0.5472 0.9024 0.4739 0.256 Uiso 1 1 calc R U . . .
H2B H 0.6140 0.9024 0.3553 0.256 Uiso 1 1 calc R U . . .
C3 C 0.7286(18) 0.7500 0.7250(14) 0.237(18) Uani 1 2 d DS TU P . .
H3A H 0.6758 0.7214 0.7719 0.356 Uiso 0.5 1 calc R U P . .
H3B H 0.7495 0.8727 0.7513 0.356 Uiso 0.5 1 calc R U P . .
H3C H 0.7720 0.6559 0.7451 0.356 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 Br2 2.7709(14) . ?
Cd1 Br2 2.7709(14) 5_566 ?
Cd1 Br1 2.7829(14) . ?
Cd1 Br1 2.7829(14) 5_566 ?
Cd1 Br3 2.8055(13) 5_566 ?
Cd1 Br3 2.8055(13) . ?
Br1 Cd1 2.7829(14) 4_546 ?
Br2 Cd1 2.7709(14) 4_556 ?
Br3 Cd1 2.8055(13) 4_556 ?
N1 C3 1.3800(12) . ?
N1 C1 1.4000(11) 8_575 ?
N1 C1 1.4000(11) . ?
N1 H1 0.9800 . ?
C1 C2 1.5148(11) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C2 1.470(10) 8_575 ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?

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
Br2 Cd1 Br2 180.0 . 5_566 ?
Br2 Cd1 Br1 95.86(5) . . ?
Br2 Cd1 Br1 84.14(5) 5_566 . ?
Br2 Cd1 Br1 84.14(5) . 5_566 ?
Br2 Cd1 Br1 95.86(5) 5_566 5_566 ?
Br1 Cd1 Br1 180.0 . 5_566 ?
Br2 Cd1 Br3 94.97(5) . 5_566 ?
Br2 Cd1 Br3 85.03(5) 5_566 5_566 ?
Br1 Cd1 Br3 83.63(5) . 5_566 ?
Br1 Cd1 Br3 96.37(5) 5_566 5_566 ?
Br2 Cd1 Br3 85.04(5) . . ?
Br2 Cd1 Br3 94.96(5) 5_566 . ?
Br1 Cd1 Br3 96.37(5) . . ?
Br1 Cd1 Br3 83.63(5) 5_566 . ?
Br3 Cd1 Br3 180.0 5_566 . ?
Cd1 Br1 Cd1 78.56(5) . 4_546 ?
Cd1 Br2 Cd1 78.97(5) . 4_556 ?
Cd1 Br3 Cd1 77.81(4) 4_556 . ?
C3 N1 C1 116.98(13) . 8_575 ?
C3 N1 C1 116.98(13) . . ?
C1 N1 C1 111.8(3) 8_575 . ?
C3 N1 H1 102.8 . . ?
C1 N1 H1 102.8 8_575 . ?
C1 N1 H1 102.8 . . ?
N1 C1 C2 107.79(11) . . ?
N1 C1 H1A 110.1 . . ?
C2 C1 H1A 110.1 . . ?
N1 C1 H1B 110.1 . . ?
C2 C1 H1B 110.1 . . ?
H1A C1 H1B 108.5 . . ?
C2 C2 C1 106.27(14) 8_575 . ?
C2 C2 H2A 110.5 8_575 . ?
C1 C2 H2A 110.5 . . ?
C2 C2 H2B 110.5 8_575 . ?
C1 C2 H2B 110.5 . . ?
H2A C2 H2B 108.7 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

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 N1 C1 C2 -136(2) . . . . ?
C1 N1 C1 C2 3(2) 8_575 . . . ?
N1 C1 C2 C2 -1.8(12) . . . 8_575 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 Br3 0.98 2.82 3.741(13) 156.6 1_655
C1 H1A Br2 0.97 2.97 3.750(13) 137.8 5_676
C1 H1B Br3 0.97 3.14 4.101(14) 172.0 2_575
C2 H2B Br1 0.97 3.11 3.818(11) 131.3 6_666
C3 H3A Br2 0.96 2.92 3.61(2) 130.3 6_657
C3 H3C Br1 0.96 3.01 3.58(3) 119.2 5_666

_refine_diff_density_max         0.888
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.157



####################################################################### 
# 
# 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_s1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1535117'
_audit_update_record             
;
2017-02-28 deposited with the CCDC.
2017-11-08 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         'Br3 Cd, 3(C5 H12 N), Br4 Cd'
_chemical_formula_sum            'C15 H36 Br7 Cd2 N3'
_chemical_formula_weight         1042.59

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      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   15.553(12)
_cell_length_b                   15.553(12)
_cell_length_c                   7.117(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1491(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    343(2)
_cell_measurement_reflns_used    2323
_cell_measurement_theta_min      3.025
_cell_measurement_theta_max      24.996

_exptl_crystal_description       NEEDLE
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.322
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   0.111
_exptl_transmission_factor_max   0.273
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    10.813
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      343(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku, SCXmini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9060
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.025
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1756
_reflns_number_gt                1631
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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 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)+(0.0299P)²] 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       0.0255(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1756
_refine_ls_number_parameters     86
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0709
_refine_ls_wR_factor_gt          0.0695
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.000
_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 0.0000 1.0000 1.0000 0.0342(3) Uani 1 6 d S T P . .
Cd2 Cd 0.0000 1.0000 0.5000 0.0344(3) Uani 1 6 d S T P . .
Cd3 Cd 0.3333 0.6667 0.68247(13) 0.0429(3) Uani 1 3 d S T P . .
Br4 Br 0.10825(4) 0.95069(5) 0.75008(10) 0.0394(2) Uani 1 1 d . . . . .
Br5 Br 0.3333 0.6667 0.29802(18) 0.0412(3) Uani 1 3 d S T P . .
Br6 Br 0.43324(6) 0.85191(5) 0.76144(13) 0.0588(3) Uani 1 1 d . . . . .
C4 C 0.8124(7) 0.1876(6) 0.5833(10) 0.060(2) Uani 1 1 d . . . . .
H4A H 0.8720 0.1845 0.5570 0.071 Uiso 1 1 calc R U . . .
H4B H 0.7947 0.2118 0.4727 0.071 Uiso 1 1 calc R U . . .
C2 C 0.7301(7) 0.0877(7) 0.8581(14) 0.076(3) Uani 1 1 d . . . . .
H2A H 0.6666 0.0744 0.9084 0.092 Uiso 1 1 calc R U . . .
H2B H 0.7443 0.0375 0.9047 0.092 Uiso 1 1 calc R U . . .
C1 C 0.8092(7) 0.1876(6) 0.9140(11) 0.058(2) Uani 1 1 d . . . . .
H1A H 0.8692 0.1867 0.9475 0.070 Uiso 1 1 calc R U . . .
H1B H 0.7884 0.2115 1.0207 0.070 Uiso 1 1 calc R U . . .
C3 C 0.7276(7) 0.0868(7) 0.6436(15) 0.076(3) Uani 1 1 d . . . . .
H3A H 0.7371 0.0339 0.5948 0.092 Uiso 1 1 calc R U . . .
H3B H 0.6646 0.0773 0.5983 0.092 Uiso 1 1 calc R U . . .
N1 N 0.8266(4) 0.2513(4) 0.7483(8) 0.0495(14) Uani 1 1 d . . . . .
H1 H 0.7732 0.2674 0.7456 0.059 Uiso 1 1 calc R U . . .
C6 C 0.9215(5) 0.3466(5) 0.7482(14) 0.063(2) Uani 1 1 d . . . . .
H6A H 0.9758 0.3337 0.7545 0.095 Uiso 1 1 calc R U . . .
H6B H 0.9238 0.3853 0.8551 0.095 Uiso 1 1 calc R U . . .
H6C H 0.9266 0.3824 0.6351 0.095 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 Br4 2.8067(19) . ?
Cd1 Br4 2.8067(19) 6_667 ?
Cd1 Br4 2.8067(19) 3_465 ?
Cd1 Br4 2.8067(19) 4_577 ?
Cd1 Br4 2.8067(19) 5_457 ?
Cd1 Br4 2.8067(19) 2_675 ?
Cd2 Br4 2.8075(19) . ?
Cd2 Br4 2.8075(19) 5_456 ?
Cd2 Br4 2.8075(19) 2_675 ?
Cd2 Br4 2.8075(19) 4_576 ?
Cd2 Br4 2.8075(19) 6_666 ?
Cd2 Br4 2.8075(19) 3_465 ?
Cd3 Br6 2.560(2) . ?
Cd3 Br6 2.560(2) 2_665 ?
Cd3 Br6 2.560(2) 3_565 ?
Cd3 Br5 2.736(3) . ?
C4 N1 1.480(9) . ?
C4 C3 1.521(12) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C2 C1 1.475(11) . ?
C2 C3 1.527(13) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C1 N1 1.475(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
N1 C6 1.479(8) . ?
N1 H1 0.9800 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?

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 95.88(6) . 6_667 ?
Br4 Cd1 Br4 84.12(6) . 3_465 ?
Br4 Cd1 Br4 180.0 6_667 3_465 ?
Br4 Cd1 Br4 180.000(19) . 4_577 ?
Br4 Cd1 Br4 84.12(6) 6_667 4_577 ?
Br4 Cd1 Br4 95.88(6) 3_465 4_577 ?
Br4 Cd1 Br4 95.88(6) . 5_457 ?
Br4 Cd1 Br4 84.12(6) 6_667 5_457 ?
Br4 Cd1 Br4 95.88(6) 3_465 5_457 ?
Br4 Cd1 Br4 84.12(6) 4_577 5_457 ?
Br4 Cd1 Br4 84.12(6) . 2_675 ?
Br4 Cd1 Br4 95.88(6) 6_667 2_675 ?
Br4 Cd1 Br4 84.12(6) 3_465 2_675 ?
Br4 Cd1 Br4 95.88(6) 4_577 2_675 ?
Br4 Cd1 Br4 180.000(19) 5_457 2_675 ?
Br4 Cd2 Br4 95.91(6) . 5_456 ?
Br4 Cd2 Br4 84.09(6) . 2_675 ?
Br4 Cd2 Br4 180.000(19) 5_456 2_675 ?
Br4 Cd2 Br4 180.000(19) . 4_576 ?
Br4 Cd2 Br4 84.09(6) 5_456 4_576 ?
Br4 Cd2 Br4 95.91(6) 2_675 4_576 ?
Br4 Cd2 Br4 95.91(6) . 6_666 ?
Br4 Cd2 Br4 84.09(6) 5_456 6_666 ?
Br4 Cd2 Br4 95.91(6) 2_675 6_666 ?
Br4 Cd2 Br4 84.09(6) 4_576 6_666 ?
Br4 Cd2 Br4 84.09(6) . 3_465 ?
Br4 Cd2 Br4 95.91(6) 5_456 3_465 ?
Br4 Cd2 Br4 84.09(6) 2_675 3_465 ?
Br4 Cd2 Br4 95.91(6) 4_576 3_465 ?
Br4 Cd2 Br4 180.00(3) 6_666 3_465 ?
Br6 Cd3 Br6 115.32(2) . 2_665 ?
Br6 Cd3 Br6 115.32(2) . 3_565 ?
Br6 Cd3 Br6 115.32(2) 2_665 3_565 ?
Br6 Cd3 Br5 102.68(3) . . ?
Br6 Cd3 Br5 102.68(3) 2_665 . ?
Br6 Cd3 Br5 102.68(3) 3_565 . ?
Cd1 Br4 Cd2 78.67(8) . . ?
N1 C4 C3 103.2(7) . . ?
N1 C4 H4A 111.1 . . ?
C3 C4 H4A 111.1 . . ?
N1 C4 H4B 111.1 . . ?
C3 C4 H4B 111.1 . . ?
H4A C4 H4B 109.1 . . ?
C1 C2 C3 106.4(8) . . ?
C1 C2 H2A 110.4 . . ?
C3 C2 H2A 110.4 . . ?
C1 C2 H2B 110.4 . . ?
C3 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
C2 C1 N1 105.6(7) . . ?
C2 C1 H1A 110.6 . . ?
N1 C1 H1A 110.6 . . ?
C2 C1 H1B 110.6 . . ?
N1 C1 H1B 110.6 . . ?
H1A C1 H1B 108.8 . . ?
C4 C3 C2 105.6(8) . . ?
C4 C3 H3A 110.6 . . ?
C2 C3 H3A 110.6 . . ?
C4 C3 H3B 110.6 . . ?
C2 C3 H3B 110.6 . . ?
H3A C3 H3B 108.8 . . ?
C1 N1 C6 115.4(6) . . ?
C1 N1 C4 105.6(5) . . ?
C6 N1 C4 114.2(6) . . ?
C1 N1 H1 107.1 . . ?
C6 N1 H1 107.1 . . ?
C4 N1 H1 107.1 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

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 C2 C1 N1 19.1(10) . . . . ?
N1 C4 C3 C2 -24.3(9) . . . . ?
C1 C2 C3 C4 3.4(11) . . . . ?
C2 C1 N1 C6 -162.4(7) . . . . ?
C2 C1 N1 C4 -35.3(8) . . . . ?
C3 C4 N1 C1 36.7(8) . . . . ?
C3 C4 N1 C6 164.5(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C6 H6B Br6 0.96 3.09 3.978(10) 154.4 5_557
N1 H1 Br5 0.98 2.36 3.331(6) 168.6 4_666
C6 H6B Br6 0.96 3.09 3.978(10) 154.4 5_557
N1 H1 Br5 0.98 2.36 3.331(6) 168.6 4_666
C6 H6B Br6 0.96 3.09 3.978(10) 154.4 5_557
C6 H6B Br6 0.96 3.09 3.978(10) 154.4 5_557
N1 H1 Br5 0.98 2.36 3.331(6) 168.6 4_666
C6 H6B Br6 0.96 3.09 3.978(10) 154.4 5_557
N1 H1 Br5 0.98 2.36 3.331(6) 168.6 4_666
C6 H6B Br6 0.96 3.09 3.978(10) 154.4 5_557

_refine_diff_density_max         1.815
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.120



####################################################################### 
# 
# 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 1535114'
_audit_update_record             
;
2017-02-28 deposited with the CCDC.
2017-11-08 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         'C4 H9.05 N1.05, C5 H12 N, Br4 Cd, C H3'
_chemical_formula_sum            'C10 H24.05 Br4 Cd N2.05'
_chemical_formula_weight         605.01

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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   12.409(18)
_cell_length_b                   13.230(14)
_cell_length_c                   23.79(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3906(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2323
_cell_measurement_theta_min      1.712
_cell_measurement_theta_max      24.999

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.058
_exptl_crystal_F_000             2290.9
_exptl_transmission_factor_min   0.205
_exptl_transmission_factor_max   0.395
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    9.288
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku, SCXmini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22151
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_av_R_equivalents  0.0993
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.712
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_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             3445
_reflns_number_gt                2434
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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)+(0.0633P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3445
_refine_ls_number_parameters     165
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_ref         0.1509
_refine_ls_wR_factor_gt          0.1358
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.001
_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 0.93188(6) 0.13659(5) 0.62545(3) 0.0581(3) Uani 1 1 d . . . . .
Br1 Br 0.90547(9) 0.14099(7) 0.73521(4) 0.0661(3) Uani 1 1 d . . . . .
Br2 Br 0.73987(9) 0.11396(8) 0.58630(5) 0.0797(4) Uani 1 1 d . . . . .
Br3 Br 1.00415(9) 0.30737(8) 0.58825(5) 0.0768(4) Uani 1 1 d . . . . .
Br4 Br 1.05888(11) -0.01217(9) 0.60601(6) 0.0956(5) Uani 1 1 d . . . . .
C5 C 0.6971(11) 0.3608(8) 0.5128(5) 0.089(3) Uani 0.5 1 d . U P A 1
H5D H 0.6723 0.3009 0.5317 0.133 Uiso 0.5 1 d R U P A 1
H5E H 0.6979 0.4163 0.5388 0.133 Uiso 0.5 1 d R U P A 1
H5F H 0.6496 0.3762 0.4822 0.133 Uiso 0.5 1 d R U P A 1
C5' C 0.6971(11) 0.3608(8) 0.5128(5) 0.089(3) Uani 0.5 1 d . U P B 2
H5A H 0.6687 0.4267 0.5209 0.133 Uiso 0.5 1 d R U P B 2
H5B H 0.6387 0.3141 0.5076 0.133 Uiso 0.5 1 d R U P B 2
H5C H 0.7413 0.3387 0.5436 0.133 Uiso 0.5 1 d R U P B 2
C6 C 0.7797(10) 0.8680(7) 0.6800(5) 0.082(3) Uani 1 1 d . U . . .
H6A H 0.8050 0.9093 0.6490 0.099 Uiso 1 1 calc R U . . .
H6B H 0.7246 0.8224 0.6661 0.099 Uiso 1 1 calc R U . . .
N2 N 0.7369(10) 0.9307(10) 0.7239(5) 0.121(4) Uani 1 1 d . U . . .
H12 H 0.7831 0.9908 0.7225 0.145 Uiso 1 1 calc R U . . .
C9 C 0.7625(12) 0.8853(9) 0.7800(6) 0.108(4) Uani 1 1 d . U . . .
H9A H 0.7876 0.9366 0.8060 0.130 Uiso 1 1 calc R U . . .
H9B H 0.6997 0.8523 0.7958 0.130 Uiso 1 1 calc R U . . .
C4 C 0.8482(10) 0.4396(8) 0.4610(5) 0.094(4) Uani 1 1 d . U . . .
H4A H 0.8094 0.4933 0.4429 0.113 Uiso 1 1 d R U . A .
H4B H 0.8921 0.4799 0.4862 0.113 Uiso 1 1 d R U . . .
C1 C 0.8114(10) 0.2667(8) 0.4448(5) 0.095(4) Uani 1 1 d . U . . .
H1B H 0.7566 0.2451 0.4190 0.114 Uiso 1 1 d R U . A .
H1A H 0.8321 0.2011 0.4595 0.114 Uiso 1 1 d R U . . .
C3 C 0.9135(13) 0.4057(10) 0.4128(7) 0.129(5) Uani 1 1 d . U . . .
H3A H 0.8948 0.4440 0.3794 0.155 Uiso 1 1 calc R U . . .
H3B H 0.9895 0.4156 0.4205 0.155 Uiso 1 1 calc R U . . .
C2 C 0.8914(15) 0.3015(10) 0.4045(7) 0.146(6) Uani 1 1 d . U . . .
H2A H 0.9572 0.2628 0.4089 0.176 Uiso 1 1 calc R U . . .
H2B H 0.8648 0.2910 0.3666 0.176 Uiso 1 1 calc R U . . .
C7 C 0.8706(11) 0.8096(11) 0.7048(6) 0.106(4) Uani 1 1 d . U . . .
H7A H 0.9392 0.8414 0.6963 0.127 Uiso 1 1 calc R U . . .
H7B H 0.8715 0.7409 0.6906 0.127 Uiso 1 1 calc R U . . .
C10 C 0.6317(10) 0.9710(10) 0.7183(6) 0.117(5) Uani 1 1 d . U . . .
H10A H 0.6308 1.0200 0.6885 0.176 Uiso 1 1 calc R U . . .
H10B H 0.6109 1.0029 0.7529 0.176 Uiso 1 1 calc R U . . .
H10C H 0.5821 0.9176 0.7098 0.176 Uiso 1 1 calc R U . . .
C8 C 0.8480(12) 0.8115(12) 0.7682(6) 0.124(5) Uani 1 1 d . U . . .
H8A H 0.8256 0.7449 0.7807 0.149 Uiso 1 1 calc R U . . .
H8B H 0.9130 0.8298 0.7885 0.149 Uiso 1 1 calc R U . . .
N1A N 0.8065(15) 0.3435(14) 0.4914(7) 0.066(5) Uani 0.523(14) 1 d . U P A 1
H1A1 H 0.8552 0.3246 0.5220 0.080 Uiso 0.523(14) 1 calc R U P A 1
N1B N 0.7599(16) 0.3645(14) 0.4631(9) 0.077(5) Uani 0.523(14) 1 d . U P B 2
H1B1 H 0.7100 0.3833 0.4329 0.092 Uiso 0.523(14) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 Br4 2.563(2) . ?
Cd1 Br2 2.576(4) . ?
Cd1 Br3 2.587(2) . ?
Cd1 Br1 2.633(3) . ?
C5 N1A 1.47(2) . ?
C5' N1B 1.42(2) . ?
C6 N2 1.435(15) . ?
C6 C7 1.489(16) . ?
N2 C10 1.416(14) . ?
N2 C9 1.499(16) . ?
C9 C8 1.468(17) . ?
C4 C3 1.473(16) . ?
C4 N1B 1.48(2) . ?
C4 N1A 1.55(2) . ?
C1 C2 1.455(17) . ?
C1 N1B 1.51(2) . ?
C1 N1A 1.505(19) . ?
C3 C2 1.420(17) . ?
C7 C8 1.537(17) . ?

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 Br2 114.47(8) . . ?
Br4 Cd1 Br3 113.31(9) . . ?
Br2 Cd1 Br3 107.37(6) . . ?
Br4 Cd1 Br1 105.81(5) . . ?
Br2 Cd1 Br1 104.25(7) . . ?
Br3 Cd1 Br1 111.30(5) . . ?
N2 C6 C7 107.0(11) . . ?
C10 N2 C6 119.4(12) . . ?
C10 N2 C9 115.4(12) . . ?
C6 N2 C9 109.7(10) . . ?
C8 C9 N2 104.5(11) . . ?
C3 C4 N1B 103.3(12) . . ?
C3 C4 N1A 107.2(11) . . ?
C2 C1 N1B 102.0(11) . . ?
C2 C1 N1A 107.4(12) . . ?
C2 C3 C4 107.4(11) . . ?
C3 C2 C1 110.3(11) . . ?
C6 C7 C8 104.0(11) . . ?
C9 C8 C7 109.3(11) . . ?
C5 N1A C1 113.5(14) . . ?
C5 N1A C4 110.1(13) . . ?
C1 N1A C4 101.4(12) . . ?
C5' N1B C4 117.3(15) . . ?
C5' N1B C1 116.3(15) . . ?
C4 N1B C1 104.6(14) . . ?

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
C7 C6 N2 C10 -160.9(12) . . . . ?
C7 C6 N2 C9 -24.3(15) . . . . ?
C10 N2 C9 C8 154.7(13) . . . . ?
C6 N2 C9 C8 16.3(16) . . . . ?
N1B C4 C3 C2 -22(2) . . . . ?
N1A C4 C3 C2 14.3(19) . . . . ?
C4 C3 C2 C1 1(2) . . . . ?
N1B C1 C2 C3 19.6(19) . . . . ?
N1A C1 C2 C3 -17.2(19) . . . . ?
N2 C6 C7 C8 21.6(15) . . . . ?
N2 C9 C8 C7 -2.2(17) . . . . ?
C6 C7 C8 C9 -11.8(17) . . . . ?
C2 C1 N1A C5 142.2(14) . . . . ?
C2 C1 N1A C4 24.2(16) . . . . ?
C3 C4 N1A C5 -143.9(14) . . . . ?
C3 C4 N1A C1 -23.5(17) . . . . ?
C3 C4 N1B C5' 165.1(16) . . . . ?
C3 C4 N1B C1 34.4(19) . . . . ?
C2 C1 N1B C5' -164.4(17) . . . . ?
C2 C1 N1B C4 -33.2(19) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C10 H10B Br1 0.96 3.15 3.763(13) 123.3 6_567
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C10 H10B Br1 0.96 3.15 3.763(13) 123.3 6_567
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C10 H10B Br1 0.96 3.15 3.763(13) 123.3 6_567
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C10 H10B Br1 0.96 3.15 3.763(13) 123.3 6_567
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C10 H10B Br1 0.96 3.15 3.763(13) 123.3 6_567
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C10 H10B Br1 0.96 3.15 3.763(13) 123.3 6_567
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C10 H10B Br1 0.96 3.15 3.763(13) 123.3 6_567
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C10 H10B Br1 0.96 3.15 3.763(13) 123.3 6_567
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C10 H10B Br1 0.96 3.15 3.763(13) 123.3 6_567
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C10 H10B Br1 0.96 3.15 3.763(13) 123.3 6_567
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C10 H10B Br1 0.96 3.15 3.763(13) 123.3 6_567
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C10 H10B Br1 0.96 3.15 3.763(13) 123.3 6_567
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C10 H10B Br1 0.96 3.15 3.763(13) 123.3 6_567
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C10 H10B Br1 0.96 3.15 3.763(13) 123.3 6_567
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C10 H10B Br1 0.96 3.15 3.763(13) 123.3 6_567
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C10 H10B Br1 0.96 3.15 3.763(13) 123.3 6_567
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C10 H10B Br1 0.96 3.15 3.763(13) 123.3 6_567
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C10 H10B Br1 0.96 3.15 3.763(13) 123.3 6_567
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C10 H10B Br1 0.96 3.15 3.763(13) 123.3 6_567
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C10 H10B Br1 0.96 3.15 3.763(13) 123.3 6_567
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C10 H10B Br1 0.96 3.15 3.763(13) 123.3 6_567
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C10 H10B Br1 0.96 3.15 3.763(13) 123.3 6_567
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C10 H10B Br1 0.96 3.15 3.763(13) 123.3 6_567
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C10 H10B Br1 0.96 3.15 3.763(13) 123.3 6_567
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C10 H10B Br1 0.96 3.15 3.763(13) 123.3 6_567
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C10 H10B Br1 0.96 3.15 3.763(13) 123.3 6_567
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C10 H10B Br1 0.96 3.15 3.763(13) 123.3 6_567
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C10 H10B Br1 0.96 3.15 3.763(13) 123.3 6_567
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C10 H10B Br1 0.96 3.15 3.763(13) 123.3 6_567
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C10 H10B Br1 0.96 3.15 3.763(13) 123.3 6_567
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C10 H10B Br1 0.96 3.15 3.763(13) 123.3 6_567
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C10 H10B Br1 0.96 3.15 3.763(13) 123.3 6_567
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C10 H10B Br1 0.96 3.15 3.763(13) 123.3 6_567
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C10 H10B Br1 0.96 3.15 3.763(13) 123.3 6_567
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C10 H10B Br1 0.96 3.15 3.763(13) 123.3 6_567
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C10 H10B Br1 0.96 3.15 3.763(13) 123.3 6_567
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C10 H10B Br1 0.96 3.15 3.763(13) 123.3 6_567
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C10 H10B Br1 0.96 3.15 3.763(13) 123.3 6_567
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C10 H10B Br1 0.96 3.15 3.763(13) 123.3 6_567
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C10 H10B Br1 0.96 3.15 3.763(13) 123.3 6_567
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C10 H10B Br1 0.96 3.15 3.763(13) 123.3 6_567
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C10 H10B Br1 0.96 3.15 3.763(13) 123.3 6_567
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C10 H10B Br1 0.96 3.15 3.763(13) 123.3 6_567
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C10 H10B Br1 0.96 3.15 3.763(13) 123.3 6_567
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C10 H10B Br1 0.96 3.15 3.763(13) 123.3 6_567
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C10 H10B Br1 0.96 3.15 3.763(13) 123.3 6_567
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C10 H10B Br1 0.96 3.15 3.763(13) 123.3 6_567
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C10 H10B Br1 0.96 3.15 3.763(13) 123.3 6_567
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C10 H10B Br1 0.96 3.15 3.763(13) 123.3 6_567
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C10 H10B Br1 0.96 3.15 3.763(13) 123.3 6_567
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C10 H10B Br1 0.96 3.15 3.763(13) 123.3 6_567
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C10 H10B Br1 0.96 3.15 3.763(13) 123.3 6_567
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C10 H10B Br1 0.96 3.15 3.763(13) 123.3 6_567
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C10 H10B Br1 0.96 3.15 3.763(13) 123.3 6_567
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C10 H10B Br1 0.96 3.15 3.763(13) 123.3 6_567
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C10 H10B Br1 0.96 3.15 3.763(13) 123.3 6_567
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C10 H10B Br1 0.96 3.15 3.763(13) 123.3 6_567
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756
C5 H5D Br2 0.96 2.92 3.742(11) 144.6 .
C5 H5F Br4 0.96 2.98 3.867(12) 153.4 4_456
C5 H5E Br2 0.96 2.95 3.858(12) 157.9 8_765
N2 H12 Br1 0.98 2.52 3.491(14) 171.2 1_565
C1 H1B Br3 0.96 3.21 4.014(14) 142.1 4_456
C3 H3B Br2 0.97 3.14 4.058(18) 159.5 4_556
C10 H10A Br2 0.96 3.05 3.904(14) 149.2 1_565
C8 H8B Br3 0.97 3.12 3.877(15) 135.7 3_756

_refine_diff_density_max         0.792
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.125



####################################################################### 
# 
# 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_s
_database_code_depnum_ccdc_archive 'CCDC 1535116'
_audit_update_record             
;
2017-02-28 deposited with the CCDC.
2017-11-08 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         'Br3 Cd, 3(C5 H12 N), Br4 Cd'
_chemical_formula_sum            'C15 H36 Br7 Cd2 N3'
_chemical_formula_weight         1042.59

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'
O O 0.0106 0.0060 '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      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   15.358(2)
_cell_length_b                   15.358(2)
_cell_length_c                   7.0766(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1445.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    2323
_cell_measurement_theta_min      2.878
_cell_measurement_theta_max      24.965

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.395
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    11.154
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku, SCXmini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8717
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.878
_diffrn_reflns_theta_max         24.965
_diffrn_reflns_theta_full        24.965
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1693
_reflns_number_gt                1622
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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 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)+(0.0182P)²] 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       0.0034(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1693
_refine_ls_number_parameters     86
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0268
_refine_ls_wR_factor_ref         0.0515
_refine_ls_wR_factor_gt          0.0511
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_restrained_S_all      0.974
_refine_ls_shift/su_max          0.000
_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 0.0000 0.0000 0.0000 0.0163(2) Uani 1 6 d S T P . .
Cd2 Cd 0.0000 0.0000 0.5000 0.0166(2) Uani 1 6 d S T P . .
Br4 Br 0.10780(4) 0.15930(4) 0.25003(8) 0.01961(15) Uani 1 1 d . . . . .
Cd3 Cd 0.6667 0.3333 0.68377(10) 0.0220(2) Uani 1 3 d S T P . .
Br5 Br 0.6667 0.3333 0.29732(13) 0.0208(2) Uani 1 3 d S T P . .
Br6 Br 0.56403(4) 0.41801(4) 0.76162(9) 0.02948(17) Uani 1 1 d . . . . .
C1 C 0.3723(5) 0.1841(4) 0.4167(7) 0.0279(16) Uani 1 1 d . . . . .
H1A H 0.3075 0.1787 0.4391 0.033 Uiso 1 1 calc R U . . .
H1B H 0.4129 0.2092 0.5301 0.033 Uiso 1 1 calc R U . . .
C3 C 0.4246(4) 0.3476(4) 0.2508(9) 0.0268(13) Uani 1 1 d . . . . .
H3A H 0.4610 0.3865 0.1427 0.040 Uiso 1 1 calc R U . . .
H3B H 0.4564 0.3842 0.3641 0.040 Uiso 1 1 calc R U . . .
H3C H 0.3567 0.3347 0.2458 0.040 Uiso 1 1 calc R U . . .
C2 C 0.3602(5) 0.0831(5) 0.3569(9) 0.0355(17) Uani 1 1 d . . . . .
H2A H 0.2980 0.0280 0.4062 0.043 Uiso 1 1 calc R U . . .
H2B H 0.4159 0.0762 0.4027 0.043 Uiso 1 1 calc R U . . .
C4 C 0.3744(5) 0.1847(4) 0.0838(8) 0.0274(15) Uani 1 1 d . . . . .
H4A H 0.4171 0.2098 -0.0270 0.033 Uiso 1 1 calc R U . . .
H4B H 0.3108 0.1812 0.0567 0.033 Uiso 1 1 calc R U . . .
N1 N 0.4242(3) 0.2502(3) 0.2507(6) 0.0194(9) Uani 1 1 d . . . . .
H1 H 0.4943 0.2656 0.2523 0.023 Uiso 1 1 calc R U . . .
C5 C 0.3586(5) 0.0839(4) 0.1411(8) 0.0321(16) Uani 1 1 d . . . . .
H5A H 0.4116 0.0739 0.0905 0.038 Uiso 1 1 calc R U . . .
H5B H 0.2945 0.0308 0.0942 0.038 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 Br4 2.7940(6) 4 ?
Cd1 Br4 2.7939(6) 6 ?
Cd1 Br4 2.7939(6) 3 ?
Cd1 Br4 2.7939(6) 2 ?
Cd1 Br4 2.7940(6) . ?
Cd1 Br4 2.7940(6) 5 ?
Cd2 Br4 2.7937(6) 2 ?
Cd2 Br4 2.7937(6) 6_556 ?
Cd2 Br4 2.7937(6) 3 ?
Cd2 Br4 2.7937(6) 4_556 ?
Cd2 Br4 2.7937(6) 5_556 ?
Cd2 Br4 2.7937(6) . ?
Cd3 Br6 2.5552(7) 3_665 ?
Cd3 Br6 2.5552(7) 2_655 ?
Cd3 Br6 2.5552(6) . ?
Cd3 Br5 2.7347(12) . ?
C1 N1 1.496(6) . ?
C1 C2 1.526(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C3 N1 1.493(6) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C2 C5 1.528(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C4 N1 1.490(7) . ?
C4 C5 1.498(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
N1 H1 0.9800 . ?
C5 H5A 0.9700 . ?
C5 H5B 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
Br4 Cd1 Br4 84.170(19) 4 6 ?
Br4 Cd1 Br4 95.830(19) 4 3 ?
Br4 Cd1 Br4 180.000(17) 6 3 ?
Br4 Cd1 Br4 95.830(19) 4 2 ?
Br4 Cd1 Br4 95.830(19) 6 2 ?
Br4 Cd1 Br4 84.170(19) 3 2 ?
Br4 Cd1 Br4 180.0 4 . ?
Br4 Cd1 Br4 95.830(19) 6 . ?
Br4 Cd1 Br4 84.170(19) 3 . ?
Br4 Cd1 Br4 84.170(19) 2 . ?
Br4 Cd1 Br4 84.170(19) 4 5 ?
Br4 Cd1 Br4 84.170(19) 6 5 ?
Br4 Cd1 Br4 95.830(19) 3 5 ?
Br4 Cd1 Br4 180.000(15) 2 5 ?
Br4 Cd1 Br4 95.830(19) . 5 ?
Br4 Cd2 Br4 95.82(2) 2 6_556 ?
Br4 Cd2 Br4 84.18(2) 2 3 ?
Br4 Cd2 Br4 180.0 6_556 3 ?
Br4 Cd2 Br4 95.82(2) 2 4_556 ?
Br4 Cd2 Br4 84.18(2) 6_556 4_556 ?
Br4 Cd2 Br4 95.82(2) 3 4_556 ?
Br4 Cd2 Br4 180.0 2 5_556 ?
Br4 Cd2 Br4 84.181(19) 6_556 5_556 ?
Br4 Cd2 Br4 95.82(2) 3 5_556 ?
Br4 Cd2 Br4 84.18(2) 4_556 5_556 ?
Br4 Cd2 Br4 84.18(2) 2 . ?
Br4 Cd2 Br4 95.82(2) 6_556 . ?
Br4 Cd2 Br4 84.18(2) 3 . ?
Br4 Cd2 Br4 180.0 4_556 . ?
Br4 Cd2 Br4 95.82(2) 5_556 . ?
Cd2 Br4 Cd1 78.578(19) . . ?
Br6 Cd3 Br6 115.484(15) 3_665 2_655 ?
Br6 Cd3 Br6 115.485(15) 3_665 . ?
Br6 Cd3 Br6 115.483(15) 2_655 . ?
Br6 Cd3 Br5 102.45(2) 3_665 . ?
Br6 Cd3 Br5 102.45(2) 2_655 . ?
Br6 Cd3 Br5 102.45(2) . . ?
N1 C1 C2 103.0(4) . . ?
N1 C1 H1A 111.2 . . ?
C2 C1 H1A 111.2 . . ?
N1 C1 H1B 111.2 . . ?
C2 C1 H1B 111.2 . . ?
H1A C1 H1B 109.1 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C2 C5 105.3(5) . . ?
C1 C2 H2A 110.7 . . ?
C5 C2 H2A 110.7 . . ?
C1 C2 H2B 110.7 . . ?
C5 C2 H2B 110.7 . . ?
H2A C2 H2B 108.8 . . ?
N1 C4 C5 104.2(4) . . ?
N1 C4 H4A 110.9 . . ?
C5 C4 H4A 110.9 . . ?
N1 C4 H4B 110.9 . . ?
C5 C4 H4B 110.9 . . ?
H4A C4 H4B 108.9 . . ?
C4 N1 C3 114.8(4) . . ?
C4 N1 C1 104.2(4) . . ?
C3 N1 C1 114.4(4) . . ?
C4 N1 H1 107.7 . . ?
C3 N1 H1 107.7 . . ?
C1 N1 H1 107.7 . . ?
C4 C5 C2 106.5(5) . . ?
C4 C5 H5A 110.4 . . ?
C2 C5 H5A 110.4 . . ?
C4 C5 H5B 110.4 . . ?
C2 C5 H5B 110.4 . . ?
H5A C5 H5B 108.6 . . ?

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
N1 C1 C2 C5 -26.0(6) . . . . ?
C5 C4 N1 C3 -164.9(4) . . . . ?
C5 C4 N1 C1 -38.9(5) . . . . ?
C2 C1 N1 C4 40.2(5) . . . . ?
C2 C1 N1 C3 166.5(5) . . . . ?
N1 C4 C5 C2 22.0(7) . . . . ?
C1 C2 C5 C4 2.6(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 Br5 0.98 2.33 3.294(4) 167.0 .
C4 H4B Br4 0.97 3.08 3.732(6) 126.2 5
C3 H3A Br6 0.96 3.04 3.927(6) 154.3 1_554
C1 H1A Br4 0.97 3.06 3.707(6) 125.0 5_556
N1 H1 Br5 0.98 2.33 3.294(4) 167.0 .
C4 H4B Br4 0.97 3.08 3.732(6) 126.2 5
C3 H3A Br6 0.96 3.04 3.927(6) 154.3 1_554
C1 H1A Br4 0.97 3.06 3.707(6) 125.0 5_556
N1 H1 Br5 0.98 2.33 3.294(4) 167.0 .
C4 H4B Br4 0.97 3.08 3.732(6) 126.2 5
C3 H3A Br6 0.96 3.04 3.927(6) 154.3 1_554
C1 H1A Br4 0.97 3.06 3.707(6) 125.0 5_556
C1 H1A Br4 0.97 3.06 3.707(6) 125.0 5_556
C3 H3A Br6 0.96 3.04 3.927(6) 154.3 1_554
C4 H4B Br4 0.97 3.08 3.732(6) 126.2 5
N1 H1 Br5 0.98 2.33 3.294(4) 167.0 .
C1 H1A Br4 0.97 3.06 3.707(6) 125.0 5_556
C3 H3A Br6 0.96 3.04 3.927(6) 154.3 1_554
C4 H4B Br4 0.97 3.08 3.732(6) 126.2 5
N1 H1 Br5 0.98 2.33 3.294(4) 167.0 .
C1 H1A Br4 0.97 3.06 3.707(6) 125.0 5_556
C3 H3A Br6 0.96 3.04 3.927(6) 154.3 1_554
C4 H4B Br4 0.97 3.08 3.732(6) 126.2 5
N1 H1 Br5 0.98 2.33 3.294(4) 167.0 .
C1 H1A Br4 0.97 3.06 3.707(6) 125.0 5_556
C3 H3A Br6 0.96 3.04 3.927(6) 154.3 1_554
C4 H4B Br4 0.97 3.08 3.732(6) 126.2 5
N1 H1 Br5 0.98 2.33 3.294(4) 167.0 .

_refine_diff_density_max         1.041
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.138



####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1535115'
_audit_update_record             
;
2017-02-28 deposited with the CCDC.
2017-11-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_2                   
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Because of the poor crystal quality after exposing long time at high temperature 
;
_vrf_PLAT020_2                   
;
PROBLEM: The value of Rint is greater than 0.12 .........      0.315 Report
RESPONSE: Because of the poor crystal quality after exposing long time at high temperature 
;
_vrf_PLAT026_2                   
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..         35 %
RESPONSE: Because of the poor crystal quality after exposing long time at high temperature 
;
# Added during the CSD deposition process: Tuesday 28 February 2017 07:08 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C5 H12 N), Br4 Cd'
_chemical_formula_sum            'C10 H24 Br4 Cd N2'
_chemical_formula_weight         604.32

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'
Cd Cd -0.8075 1.2024 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.421(7)
_cell_length_b                   13.319(7)
_cell_length_c                   24.209(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4005(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    373(2)
_cell_measurement_reflns_used    2323
_cell_measurement_theta_min      2.349
_cell_measurement_theta_max      25.000

_exptl_crystal_description       flat
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.005
_exptl_crystal_F_000             2288
_exptl_transmission_factor_min   0.154
_exptl_transmission_factor_max   0.337
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    9.059
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      373(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku, SCXmini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22762
_diffrn_reflns_av_unetI/netI     0.1847
_diffrn_reflns_av_R_equivalents  0.3146
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.349
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3509
_reflns_number_gt                1229
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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)+(0.1067P)²] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3509
_refine_ls_number_parameters     156
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.3360
_refine_ls_R_factor_gt           0.1483
_refine_ls_wR_factor_ref         0.3489
_refine_ls_wR_factor_gt          0.2672
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001

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
N2 N 0.23348(18) 0.92664(19) 0.77898(10) 0.204(12) Uani 1 1 d D U . . .
H2 H 0.2777 0.9876 0.7799 0.245 Uiso 1 1 calc R U . . .
C10 C 0.1293(3) 0.9664(6) 0.7822(14) 0.216(19) Uani 1 1 d D U . . .
H10A H 0.0971 0.9472 0.8167 0.324 Uiso 1 1 calc R U . . .
H10B H 0.0868 0.9411 0.7522 0.324 Uiso 1 1 calc R U . . .
H10C H 0.1328 1.0383 0.7800 0.324 Uiso 1 1 calc R U . . .
C7 C 0.3703(2) 0.8083(3) 0.79657(10) 0.188(14) Uani 1 1 d D U . . .
H7A H 0.4395 0.8392 0.8039 0.225 Uiso 1 1 calc R U . . .
H7B H 0.3710 0.7404 0.8110 0.225 Uiso 1 1 calc R U . . .
C9 C 0.2607(3) 0.8858(3) 0.72617(8) 0.206(15) Uani 1 1 d D U . . .
H9A H 0.2873 0.9380 0.7018 0.247 Uiso 1 1 calc R U . . .
H9B H 0.1981 0.8550 0.7092 0.247 Uiso 1 1 calc R U . . .
Cd1 Cd 0.93692(16) 0.36333(13) 0.12513(10) 0.0905(9) Uani 1 1 d . . . . .
Br1 Br 1.0147(3) 0.1956(2) 0.09040(17) 0.1333(15) Uani 1 1 d . . . . .
Br2 Br 0.7460(3) 0.3816(2) 0.08622(19) 0.1331(15) Uani 1 1 d . . . . .
Br3 Br 0.9114(3) 0.3596(2) 0.23235(15) 0.1170(13) Uani 1 1 d . . . . .
Br4 Br 1.0579(3) 0.5130(3) 0.10284(19) 0.1590(19) Uani 1 1 d . . . . .
N1 N 0.19704(13) 0.85114(15) 0.01757(6) 0.218(12) Uani 1 1 d D U . . .
H1 H 0.1499 0.8303 -0.0128 0.261 Uiso 1 1 calc R U . . .
C1 C 0.1525(2) 0.94128(13) 0.04010(13) 0.195(13) Uani 1 1 d D U . . .
H1A H 0.1167 0.9799 0.0115 0.234 Uiso 1 1 calc R U . . .
H1B H 0.2087 0.9823 0.0564 0.234 Uiso 1 1 calc R U . . .
C2 C 0.0725(2) 0.90868(17) 0.08381(12) 0.205(14) Uani 1 1 d D U . . .
H2A H 0.0817 0.9480 0.1172 0.245 Uiso 1 1 calc R U . . .
H2B H -0.0006 0.9174 0.0706 0.245 Uiso 1 1 calc R U . . .
C3 C 0.0948(2) 0.80137(18) 0.09484(11) 0.212(14) Uani 1 1 d D U . . .
H3A H 0.0331 0.7604 0.0852 0.254 Uiso 1 1 calc R U . . .
H3B H 0.1114 0.7910 0.1336 0.254 Uiso 1 1 calc R U . . .
C4 C 0.1907(2) 0.77489(18) 0.05903(11) 0.198(13) Uani 1 1 d D U . . .
H4A H 0.2561 0.7736 0.0809 0.237 Uiso 1 1 calc R U . . .
H4B H 0.1808 0.7095 0.0422 0.237 Uiso 1 1 calc R U . . .
C5 C 0.30027(16) 0.8634(2) -0.00464(12) 0.172(16) Uani 1 1 d D U . . .
H5A H 0.3464 0.8936 0.0225 0.259 Uiso 1 1 calc R U . . .
H5B H 0.2965 0.9060 -0.0366 0.259 Uiso 1 1 calc R U . . .
H5C H 0.3287 0.7991 -0.0150 0.259 Uiso 1 1 calc R U . . .
C6 C 0.2802(3) 0.8688(3) 0.82258(8) 0.160(12) Uani 1 1 d D U . . .
H6A H 0.2269 0.8246 0.8389 0.192 Uiso 1 1 calc R U . . .
H6B H 0.3083 0.9125 0.8512 0.192 Uiso 1 1 calc R U . . .
C8 C 0.3473(3) 0.8079(2) 0.73659(9) 0.212(15) Uani 1 1 d D U . . .
H8A H 0.3226 0.7421 0.7251 0.254 Uiso 1 1 calc R U . . .
H8B H 0.4118 0.8244 0.7159 0.254 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
N2 C10 1.4000(7) . ?
N2 C6 1.4300(5) . ?
N2 C9 1.4300(6) . ?
N2 H2 0.9800 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C7 C8 1.4800(8) . ?
C7 C6 1.5150(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C9 C8 1.5150(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
Cd1 Br4 2.555(4) . ?
Cd1 Br2 2.564(4) . ?
Cd1 Br1 2.575(4) . ?
Cd1 Br3 2.615(4) . ?
N1 C5 1.4000(7) . ?
N1 C1 1.4300(6) . ?
N1 C4 1.4300(5) . ?
N1 H1 0.9800 . ?
C1 C2 1.5150(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.4800(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.5150(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 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
C10 N2 C6 122.5(14) . . ?
C10 N2 C9 114.4(14) . . ?
C6 N2 C9 111.03(9) . . ?
C10 N2 H2 101.7 . . ?
C6 N2 H2 101.7 . . ?
C9 N2 H2 101.7 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C7 C6 105.50(9) . . ?
C8 C7 H7A 110.6 . . ?
C6 C7 H7A 110.6 . . ?
C8 C7 H7B 110.6 . . ?
C6 C7 H7B 110.6 . . ?
H7A C7 H7B 108.8 . . ?
N2 C9 C8 106.22(2) . . ?
N2 C9 H9A 110.5 . . ?
C8 C9 H9A 110.5 . . ?
N2 C9 H9B 110.5 . . ?
C8 C9 H9B 110.5 . . ?
H9A C9 H9B 108.7 . . ?
Br4 Cd1 Br2 113.13(16) . . ?
Br4 Cd1 Br1 112.79(15) . . ?
Br2 Cd1 Br1 108.03(14) . . ?
Br4 Cd1 Br3 107.20(14) . . ?
Br2 Cd1 Br3 104.74(15) . . ?
Br1 Cd1 Br3 110.67(14) . . ?
C5 N1 C1 113.74(2) . . ?
C5 N1 C4 113.741(17) . . ?
C1 N1 C4 107.89(10) . . ?
C5 N1 H1 107.0 . . ?
C1 N1 H1 107.0 . . ?
C4 N1 H1 107.0 . . ?
N1 C1 C2 106.22(3) . . ?
N1 C1 H1A 110.5 . . ?
C2 C1 H1A 110.5 . . ?
N1 C1 H1B 110.5 . . ?
C2 C1 H1B 110.5 . . ?
H1A C1 H1B 108.7 . . ?
C3 C2 C1 106.27(6) . . ?
C3 C2 H2A 110.5 . . ?
C1 C2 H2A 110.5 . . ?
C3 C2 H2B 110.5 . . ?
C1 C2 H2B 110.5 . . ?
H2A C2 H2B 108.7 . . ?
C2 C3 C4 105.58(7) . . ?
C2 C3 H3A 110.6 . . ?
C4 C3 H3A 110.6 . . ?
C2 C3 H3B 110.6 . . ?
C4 C3 H3B 110.6 . . ?
H3A C3 H3B 108.8 . . ?
N1 C4 C3 106.22(3) . . ?
N1 C4 H4A 110.5 . . ?
C3 C4 H4A 110.5 . . ?
N1 C4 H4B 110.5 . . ?
C3 C4 H4B 110.5 . . ?
H4A C4 H4B 108.7 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 C7 106.22(3) . . ?
N2 C6 H6A 110.5 . . ?
C7 C6 H6A 110.5 . . ?
N2 C6 H6B 110.5 . . ?
C7 C6 H6B 110.5 . . ?
H6A C6 H6B 108.7 . . ?
C7 C8 C9 107.328(13) . . ?
C7 C8 H8A 110.2 . . ?
C9 C8 H8A 110.2 . . ?
C7 C8 H8B 110.2 . . ?
C9 C8 H8B 110.3 . . ?
H8A C8 H8B 108.5 . . ?

_refine_diff_density_max         0.774
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.144



