# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_2
_database_code_depnum_ccdc_archive 'CCDC 1544994'
_audit_update_record             
;
2017-04-20 deposited with the CCDC.
2017-07-06 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         'Cd Cl4, 2(C5 H14 N)'
_chemical_formula_sum            'C10 H28 Cd Cl4 N2'
_chemical_formula_weight         430.55

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'
Cl Cl 0.1484 0.1585 '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           41
_space_group_name_H-M_alt        'A b a 2'
_space_group_name_Hall           'A 2 -2ac'

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

_cell_length_a                   7.45(3)
_cell_length_b                   33.85(17)
_cell_length_c                   7.42(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1871(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    203(2)
_cell_measurement_reflns_used    336
_cell_measurement_theta_min      2.4075
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       flake
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_F_000             872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    1.724
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_T_max  0.708
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2005)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      203(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7412
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_av_R_equivalents  0.1188
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.407
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             2054
_reflns_number_gt                1979
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.851
_reflns_Friedel_fraction_max     0.983
_reflns_Friedel_fraction_full    0.979

_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0758P)²+114.1096P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.2(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2054
_refine_ls_number_parameters     81
_refine_ls_number_restraints     93
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0969
_refine_ls_wR_factor_ref         0.2494
_refine_ls_wR_factor_gt          0.2409
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_restrained_S_all      1.176
_refine_ls_shift/su_max          0.004
_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
Cd1 Cd 0.5000 1.0000 0.4245(4) 0.0161(5) Uani 1 2 d S TU P . .
Cl1 Cl 0.267(2) 1.00982(17) 0.6864(17) 0.056(2) Uani 1 1 d . U . . .
Cl2 Cl 0.4601(7) 0.92517(14) 0.3902(7) 0.0337(13) Uani 1 1 d . U . . .
N1 N 0.493(3) 0.9340(5) 0.897(4) 0.055(8) Uani 1 1 d D U . . .
H1A H 0.5183 0.9356 0.7803 0.083 Uiso 1 1 calc R U . . .
H1B H 0.5465 0.9537 0.9557 0.083 Uiso 1 1 calc R U . . .
H1C H 0.3747 0.9357 0.9129 0.083 Uiso 1 1 calc R U . . .
C1 C 0.510(6) 0.7874(7) 0.850(6) 0.096(12) Uani 1 1 d D U . . .
H1D H 0.5608 0.7643 0.9047 0.145 Uiso 1 1 calc R U . . .
H1E H 0.5634 0.7914 0.7334 0.145 Uiso 1 1 calc R U . . .
H1F H 0.3827 0.7839 0.8360 0.145 Uiso 1 1 calc R U . . .
C2 C 0.745(5) 0.8263(13) 1.012(9) 0.152(17) Uani 1 1 d D U . . .
H2A H 0.7601 0.8313 1.1388 0.229 Uiso 1 1 d R U . . .
H2B H 0.7965 0.8476 0.9445 0.229 Uiso 1 1 d R U . . .
H2C H 0.8039 0.8020 0.9810 0.229 Uiso 1 1 d R U . . .
C3 C 0.546(4) 0.8232(6) 0.968(5) 0.072(8) Uani 1 1 d D U . . .
H3 H 0.4782 0.8203 1.0806 0.109 Uiso 1 1 calc R U . . .
C4 C 0.485(4) 0.8606(5) 0.875(4) 0.063(7) Uani 1 1 d D U . . .
H4A H 0.5263 0.8602 0.7505 0.095 Uiso 1 1 calc R U . . .
H4B H 0.3549 0.8615 0.8731 0.095 Uiso 1 1 calc R U . . .
C5 C 0.555(3) 0.8974(5) 0.966(3) 0.040(5) Uani 1 1 d D U . . .
H5A H 0.5244 0.8959 1.0926 0.060 Uiso 1 1 calc R U . . .
H5B H 0.6853 0.8971 0.9576 0.060 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 Cl2 2.563(13) . ?
Cd1 Cl2 2.563(13) 2_675 ?
Cd1 Cl1 2.627(14) 2_675 ?
Cd1 Cl1 2.627(14) . ?
Cd1 Cl1 2.681(14) 3_554 ?
Cd1 Cl1 2.681(14) 4_574 ?
Cl1 Cd1 2.681(14) 3 ?
N1 C5 1.42(2) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
C1 C3 1.52(2) . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?
C1 H1F 0.9600 . ?
C2 C3 1.52(3) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.51(2) . ?
C3 H3 0.9800 . ?
C4 C5 1.51(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
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
Cl2 Cd1 Cl2 168.6(3) . 2_675 ?
Cl2 Cd1 Cl1 91.4(2) . 2_675 ?
Cl2 Cd1 Cl1 97.0(2) 2_675 2_675 ?
Cl2 Cd1 Cl1 97.0(2) . . ?
Cl2 Cd1 Cl1 91.4(2) 2_675 . ?
Cl1 Cd1 Cl1 84.6(8) 2_675 . ?
Cl2 Cd1 Cl1 88.3(2) . 3_554 ?
Cl2 Cd1 Cl1 84.1(2) 2_675 3_554 ?
Cl1 Cd1 Cl1 173.5(8) 2_675 3_554 ?
Cl1 Cd1 Cl1 88.9(4) . 3_554 ?
Cl2 Cd1 Cl1 84.1(2) . 4_574 ?
Cl2 Cd1 Cl1 88.3(2) 2_675 4_574 ?
Cl1 Cd1 Cl1 88.9(4) 2_675 4_574 ?
Cl1 Cd1 Cl1 173.5(8) . 4_574 ?
Cl1 Cd1 Cl1 97.5(8) 3_554 4_574 ?
Cd1 Cl1 Cd1 164.2(4) . 3 ?
C5 N1 H1A 109.5 . . ?
C5 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C5 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C3 C1 H1D 109.5 . . ?
C3 C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
C3 C1 H1F 109.5 . . ?
H1D C1 H1F 109.5 . . ?
H1E C1 H1F 109.5 . . ?
C3 C2 H2A 109.7 . . ?
C3 C2 H2B 109.2 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 C1 110(2) . . ?
C4 C3 C2 109(2) . . ?
C1 C3 C2 111(2) . . ?
C4 C3 H3 108.8 . . ?
C1 C3 H3 108.8 . . ?
C2 C3 H3 108.8 . . ?
C5 C4 C3 112.4(18) . . ?
C5 C4 H4A 109.1 . . ?
C3 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.9 . . ?
N1 C5 C4 116.5(18) . . ?
N1 C5 H5A 108.2 . . ?
C4 C5 H5A 108.2 . . ?
N1 C5 H5B 108.2 . . ?
C4 C5 H5B 108.2 . . ?
H5A C5 H5B 107.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C3 C4 C5 -167(3) . . . . ?
C2 C3 C4 C5 -45(4) . . . . ?
C3 C4 C5 N1 -175(3) . . . . ?

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 H1A Cl1 0.89 2.54 3.04(3) 116.5 2_675
N1 H1B Cl1 0.89 2.67 3.52(3) 159.0 4_575
N1 H1C Cl2 0.89 2.52 3.39(3) 163.7 3

_refine_diff_density_max         1.924
_refine_diff_density_min         -1.730
_refine_diff_density_rms         0.315

_vrf_PLAT342_2                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0375 Ang.  
RESPONSE: The weaker diffraction points were collectted at low temperature
;

####################################################################### 
# 
# 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 1544993'
_audit_update_record             
;
2017-04-20 deposited with the CCDC.
2017-07-06 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         'Cd Cl4, 2(C5 H14 N)'
_chemical_formula_sum            'C10 H28 Cd Cl4 N2'
_chemical_formula_weight         430.55

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'
Cl Cl 0.1484 0.1585 '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           64
_space_group_name_H-M_alt        'C m c a'
_space_group_name_Hall           '-C 2bc 2'

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

_cell_length_a                   7.5775(15)
_cell_length_b                   33.673(7)
_cell_length_c                   7.6500(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1952.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2804
_cell_measurement_theta_min      2.7132
_cell_measurement_theta_max      27.4045

_exptl_crystal_description       flake
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_F_000             872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    1.652
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_T_max  0.719
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2005)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6233
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.599
_diffrn_reflns_theta_max         27.327
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1175
_reflns_number_gt                971
_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0583P)²+5.9909P] 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         1175
_refine_ls_number_parameters     64
_refine_ls_number_restraints     77
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_ref         0.1262
_refine_ls_wR_factor_gt          0.1205
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      1.155
_refine_ls_shift/su_max          0.003
_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
Cd1 Cd 0.5000 0.5000 0.0000 0.0319(2) Uani 1 4 d S TU P . .
Cl1 Cl 0.7500 0.50826(6) 0.2500 0.0521(5) Uani 1 2 d S TU P . .
Cl2 Cl 0.5000 0.42487(6) 0.0455(3) 0.0649(6) Uani 1 2 d S TU P . .
N1 N 0.0000 0.5651(2) -0.0227(8) 0.070(2) Uani 1 2 d DS TU P . .
H1A H 0.0359 0.5470 0.0544 0.105 Uiso 0.5 1 calc R U P . .
H1B H -0.1087 0.5592 -0.0584 0.105 Uiso 0.5 1 calc R U P . .
H1C H 0.0728 0.5652 -0.1140 0.105 Uiso 0.5 1 calc R U P . .
C5 C 0.0000 0.6029(3) 0.0563(16) 0.120(5) Uani 1 2 d DS TU P . .
H5A H 0.0804 0.6009 0.1529 0.181 Uiso 0.5 1 d R U P . .
H5B H -0.1156 0.6065 0.1051 0.181 Uiso 0.5 1 d R U P . .
C4 C 0.050(4) 0.6386(3) -0.029(2) 0.159(10) Uani 0.5 1 d D U P . .
H4A H 0.0000 0.6360 -0.1462 0.239 Uiso 1 2 d R U P . .
H4B H 0.1762 0.6404 -0.0353 0.239 Uiso 0.5 1 d R U P . .
C3 C -0.021(5) 0.6776(4) 0.041(3) 0.214(11) Uani 0.5 1 d D U P . .
H3A H -0.1058 0.6731 0.1319 0.320 Uiso 0.5 1 d R U P . .
C1 C -0.109(3) 0.7018(7) -0.106(3) 0.260(15) Uani 0.5 1 d D U P . .
H1D H -0.2353 0.7000 -0.0944 0.390 Uiso 0.5 1 calc R U P . .
H1E H -0.0739 0.7291 -0.0966 0.390 Uiso 0.5 1 calc R U P . .
H1F H -0.0740 0.6915 -0.2171 0.390 Uiso 0.5 1 calc R U P . .
C2 C 0.136(5) 0.7019(7) 0.109(4) 0.329(18) Uani 0.5 1 d D U P . .
H2A H 0.1897 0.6869 0.2016 0.494 Uiso 0.5 1 d R U P . .
H2B H 0.2202 0.7060 0.0171 0.494 Uiso 0.5 1 d R U P . .
H2C H 0.0983 0.7272 0.1538 0.494 Uiso 0.5 1 d 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 Cl2 2.554(2) 9_665 ?
Cd1 Cl2 2.554(2) . ?
Cd1 Cl1 2.7062(4) 9_665 ?
Cd1 Cl1 2.7062(4) 6_654 ?
Cd1 Cl1 2.7062(4) . ?
Cd1 Cl1 2.7062(4) 14_456 ?
Cl1 Cd1 2.7062(4) 6_655 ?
N1 C5 1.409(10) . ?
C5 C4 1.420(14) 12 ?
C5 C4 1.420(14) . ?
C4 C4 0.76(6) 12 ?
C4 C3 1.433(17) 12 ?
C4 C3 1.515(17) . ?
C3 C3 0.32(7) 12 ?
C3 C2 1.31(4) 12 ?
C3 C4 1.433(17) 12 ?
C3 C1 1.536(16) . ?
C3 C2 1.538(19) . ?
C3 C1 1.70(4) 12 ?
C1 C2 1.66(4) 12 ?
C1 C1 1.66(5) 12 ?
C1 C3 1.70(4) 12 ?
C2 C3 1.31(4) 12 ?
C2 C1 1.66(4) 12 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Cd1 Cl2 180.0 9_665 . ?
Cl2 Cd1 Cl1 90.31(5) 9_665 9_665 ?
Cl2 Cd1 Cl1 89.69(5) . 9_665 ?
Cl2 Cd1 Cl1 90.31(5) 9_665 6_654 ?
Cl2 Cd1 Cl1 89.69(5) . 6_654 ?
Cl1 Cd1 Cl1 88.856(18) 9_665 6_654 ?
Cl2 Cd1 Cl1 89.69(5) 9_665 . ?
Cl2 Cd1 Cl1 90.31(5) . . ?
Cl1 Cd1 Cl1 180.0 9_665 . ?
Cl1 Cd1 Cl1 91.144(18) 6_654 . ?
Cl2 Cd1 Cl1 89.69(5) 9_665 14_456 ?
Cl2 Cd1 Cl1 90.31(5) . 14_456 ?
Cl1 Cd1 Cl1 91.144(18) 9_665 14_456 ?
Cl1 Cd1 Cl1 180.0 6_654 14_456 ?
Cl1 Cd1 Cl1 88.856(18) . 14_456 ?
Cd1 Cl1 Cd1 168.21(8) . 6_655 ?
N1 C5 C4 124.8(10) . 12 ?
N1 C5 C4 124.8(10) . . ?
C4 C5 C4 31(2) 12 . ?
C4 C4 C5 74.6(12) 12 . ?
C4 C4 C3 81(2) 12 12 ?
C5 C4 C3 124.6(17) . 12 ?
C4 C4 C3 69.2(13) 12 . ?
C5 C4 C3 118.7(16) . . ?
C3 C4 C3 12(3) 12 . ?
C3 C3 C2 132(2) 12 12 ?
C3 C3 C4 99(2) 12 12 ?
C2 C3 C4 129(4) 12 12 ?
C3 C3 C4 69.2(13) 12 . ?
C2 C3 C4 157(3) 12 . ?
C4 C3 C4 30(2) 12 . ?
C3 C3 C1 115.8(16) 12 . ?
C2 C3 C1 71(2) 12 . ?
C4 C3 C1 98.6(18) 12 . ?
C4 C3 C1 111.0(16) . . ?
C3 C3 C2 39.2(12) 12 . ?
C2 C3 C2 93(3) 12 . ?
C4 C3 C2 137(3) 12 . ?
C4 C3 C2 107.8(17) . . ?
C1 C3 C2 107.7(15) . . ?
C3 C3 C1 54.4(13) 12 12 ?
C2 C3 C1 110.6(14) 12 12 ?
C4 C3 C1 106(2) 12 12 ?
C4 C3 C1 88.7(19) . 12 ?
C1 C3 C1 61(2) . 12 ?
C2 C3 C1 61.3(18) . 12 ?
C3 C1 C2 48.1(19) . 12 ?
C3 C1 C1 64.2(16) . 12 ?
C2 C1 C1 97.0(17) 12 12 ?
C3 C1 C3 10(2) . 12 ?
C2 C1 C3 54.5(11) 12 12 ?
C1 C1 C3 54.4(13) 12 12 ?
C3 C2 C3 9(2) 12 . ?
C3 C2 C1 61.2(14) 12 12 ?
C3 C2 C1 64.2(15) . 12 ?

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 C5 C4 C4 101.0(10) . . . 12 ?
N1 C5 C4 C3 169(2) . . . 12 ?
C4 C5 C4 C3 68(3) 12 . . 12 ?
N1 C5 C4 C3 156.2(13) . . . . ?
C4 C5 C4 C3 55.1(18) 12 . . . ?
C4 C4 C3 C3 179.987(7) 12 . . 12 ?
C5 C4 C3 C3 122.2(18) . . . 12 ?
C4 C4 C3 C2 21(7) 12 . . 12 ?
C5 C4 C3 C2 -37(7) . . . 12 ?
C3 C4 C3 C2 -159(7) 12 . . 12 ?
C5 C4 C3 C4 -57.8(18) . . . 12 ?
C3 C4 C3 C4 -179.987(7) 12 . . 12 ?
C4 C4 C3 C1 -69.4(18) 12 . . . ?
C5 C4 C3 C1 -127(2) . . . . ?
C3 C4 C3 C1 110.6(18) 12 . . . ?
C4 C4 C3 C2 173(2) 12 . . . ?
C5 C4 C3 C2 115(3) . . . . ?
C3 C4 C3 C2 -7(2) 12 . . . ?
C4 C4 C3 C1 -127.9(13) 12 . . 12 ?
C5 C4 C3 C1 174(2) . . . 12 ?
C3 C4 C3 C1 52.1(13) 12 . . 12 ?
C3 C3 C1 C2 -128(2) 12 . . 12 ?
C4 C3 C1 C2 128(4) 12 . . 12 ?
C4 C3 C1 C2 156(3) . . . 12 ?
C2 C3 C1 C2 -87(3) . . . 12 ?
C1 C3 C1 C2 -128(2) 12 . . 12 ?
C3 C3 C1 C1 -0.013(10) 12 . . 12 ?
C2 C3 C1 C1 128(2) 12 . . 12 ?
C4 C3 C1 C1 -104(2) 12 . . 12 ?
C4 C3 C1 C1 -76.3(19) . . . 12 ?
C2 C3 C1 C1 41.5(15) . . . 12 ?
C2 C3 C1 C3 128(2) 12 . . 12 ?
C4 C3 C1 C3 -104(2) 12 . . 12 ?
C4 C3 C1 C3 -76.3(19) . . . 12 ?
C2 C3 C1 C3 41.5(15) . . . 12 ?
C1 C3 C1 C3 0.013(10) 12 . . 12 ?
C2 C3 C2 C3 179.97(2) 12 . . 12 ?
C4 C3 C2 C3 16(5) 12 . . 12 ?
C4 C3 C2 C3 10(3) . . . 12 ?
C1 C3 C2 C3 -109(2) . . . 12 ?
C1 C3 C2 C3 -68(2) 12 . . 12 ?
C3 C3 C2 C1 68(2) 12 . . 12 ?
C2 C3 C2 C1 -112(2) 12 . . 12 ?
C4 C3 C2 C1 83(3) 12 . . 12 ?
C4 C3 C2 C1 78(2) . . . 12 ?
C1 C3 C2 C1 -41.5(19) . . . 12 ?

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 H1A Cl1 0.89 2.94 3.406(5) 114.6 1_455
N1 H1A Cl1 0.89 2.56 3.406(5) 158.1 14_456
N1 H1B Cl1 0.89 2.91 3.565(6) 132.1 6_554
N1 H1C Cl2 0.89 2.68 3.320(7) 129.4 6_554

_refine_diff_density_max         1.349
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.133

####################################################################### 
# 
# 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 1544995'
_audit_update_record             
;
2017-04-20 deposited with the CCDC.
2017-07-06 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         'Br4 Cd, 2(C5 H14 N)'
_chemical_formula_sum            'C10 H28 Br4 Cd N2'
_chemical_formula_weight         608.35

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           64
_space_group_name_H-M_alt        'C m c a'
_space_group_name_Hall           '-C 2bc 2'

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

_cell_length_a                   8.0554(10)
_cell_length_b                   33.2382(9)
_cell_length_c                   8.0623(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2158.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    109
_cell_measurement_theta_min      2.4510
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       flake
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_F_000             1940
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    8.404
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_T_max  0.719
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2005)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4805
_diffrn_reflns_av_unetI/netI     0.0789
_diffrn_reflns_av_R_equivalents  0.1299
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.451
_diffrn_reflns_theta_max         27.402
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.548
_diffrn_measured_fraction_theta_full 0.543
_diffrn_reflns_Laue_measured_fraction_max 0.548
_diffrn_reflns_Laue_measured_fraction_full 0.543
_diffrn_reflns_point_group_measured_fraction_max 0.548
_diffrn_reflns_point_group_measured_fraction_full 0.543
_reflns_number_total             729
_reflns_number_gt                483
_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1594P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         729
_refine_ls_number_parameters     67
_refine_ls_number_restraints     77
_refine_ls_R_factor_all          0.1449
_refine_ls_R_factor_gt           0.1074
_refine_ls_wR_factor_ref         0.3026
_refine_ls_wR_factor_gt          0.2686
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_restrained_S_all      1.076
_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 0.5000 0.5000 0.0000 0.0641(10) Uani 1 4 d S TU P . .
Br1 Br 0.7500 0.50959(16) 0.2500 0.083(2) Uani 1 2 d S TU P . .
Br2 Br 0.5000 0.41949(10) 0.0395(5) 0.112(2) Uani 1 2 d S TU P . .
N1 N 1.0000 0.5671(8) -0.008(12) 0.124(11) Uani 1 2 d DS TU P . .
H1A H 1.0000 0.5460 0.0601 0.186 Uiso 1 2 d R U P . .
H1B H 0.9098 0.5663 -0.0716 0.186 Uiso 0.5 1 d R U P . .
H1C H 1.0902 0.5663 -0.0716 0.186 Uiso 0.5 1 d R U P . .
C5 C 0.934(8) 0.6043(10) 0.064(7) 0.147(17) Uani 0.5 1 d D U P . .
H5A H 0.9841 0.6077 0.1717 0.177 Uiso 0.5 1 d R U P . .
H5B H 0.8169 0.6013 0.0801 0.177 Uiso 0.5 1 d R U P . .
C4 C 0.970(11) 0.6416(10) -0.041(6) 0.16(2) Uani 0.5 1 d D U P . .
H4A H 0.8960 0.6421 -0.1343 0.193 Uiso 0.5 1 d R U P . .
H4B H 1.0818 0.6414 -0.0815 0.193 Uiso 0.5 1 d R U P . .
C3 C 0.941(8) 0.6794(10) 0.063(7) 0.17(2) Uani 0.5 1 d D U P . .
H3A H 0.8566 0.6749 0.1539 0.252 Uiso 0.5 1 d R U P . .
C1 C 0.898(8) 0.7147(12) -0.051(9) 0.19(2) Uani 0.5 1 d D U P . .
H1D H 0.7786 0.7158 -0.0545 0.280 Uiso 0.5 1 d R U P . .
H1E H 0.9399 0.7392 -0.0051 0.280 Uiso 0.5 1 d R U P . .
H1F H 0.9399 0.7112 -0.1616 0.280 Uiso 0.5 1 d R U P . .
C2 C 1.099(10) 0.689(2) 0.162(9) 0.19(3) Uani 0.5 1 d D U P . .
H2A H 1.1523 0.6743 0.2544 0.280 Uiso 0.5 1 d R U P . .
H2B H 1.1828 0.6934 0.0699 0.280 Uiso 0.5 1 d R U P . .
H2C H 1.0609 0.7146 0.2066 0.280 Uiso 0.5 1 d 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 2.695(3) 9_665 ?
Cd1 Br2 2.695(3) . ?
Cd1 Br1 2.8670(6) 9_665 ?
Cd1 Br1 2.8670(6) 14_456 ?
Cd1 Br1 2.8670(6) 6_654 ?
Cd1 Br1 2.8670(6) . ?
Br1 Cd1 2.8670(6) 6_655 ?
N1 C5 1.47(2) 12_755 ?
N1 C5 1.47(2) . ?
C5 C5 1.06(13) 12_755 ?
C5 C4 1.53(2) . ?
C5 C4 1.69(6) 12_755 ?
C4 C4 0.49(17) 12_755 ?
C4 C3 1.53(2) . ?
C4 C3 1.67(6) 12_755 ?
C4 C5 1.69(6) 12_755 ?
C3 C2 0.92(6) 12_755 ?
C3 C3 0.95(12) 12_755 ?
C3 C1 1.53(2) . ?
C3 C2 1.54(2) . ?
C3 C4 1.67(6) 12_755 ?
C3 C1 1.98(7) 12_755 ?
C1 C1 1.65(13) 12_755 ?
C1 C2 1.91(7) 12_755 ?
C1 C3 1.98(7) 12_755 ?
C2 C3 0.92(6) 12_755 ?
C2 C2 1.59(16) 12_755 ?
C2 C1 1.91(7) 12_755 ?

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 9_665 . ?
Br2 Cd1 Br1 91.56(12) 9_665 9_665 ?
Br2 Cd1 Br1 88.44(12) . 9_665 ?
Br2 Cd1 Br1 88.44(12) 9_665 14_456 ?
Br2 Cd1 Br1 91.56(12) . 14_456 ?
Br1 Cd1 Br1 90.76(3) 9_665 14_456 ?
Br2 Cd1 Br1 91.56(12) 9_665 6_654 ?
Br2 Cd1 Br1 88.44(12) . 6_654 ?
Br1 Cd1 Br1 89.24(2) 9_665 6_654 ?
Br1 Cd1 Br1 180.0 14_456 6_654 ?
Br2 Cd1 Br1 88.44(12) 9_665 . ?
Br2 Cd1 Br1 91.56(12) . . ?
Br1 Cd1 Br1 180.0 9_665 . ?
Br1 Cd1 Br1 89.24(3) 14_456 . ?
Br1 Cd1 Br1 90.76(3) 6_654 . ?
Cd1 Br1 Cd1 167.2(2) . 6_655 ?
C5 N1 C5 42(6) 12_755 . ?
C5 C5 N1 69(3) 12_755 . ?
C5 C5 C4 79(4) 12_755 . ?
N1 C5 C4 113(2) . . ?
C5 C5 C4 63(3) 12_755 12_755 ?
N1 C5 C4 105(3) . 12_755 ?
C4 C5 C4 16(6) . 12_755 ?
C4 C4 C3 99(3) 12_755 . ?
C4 C4 C5 101(4) 12_755 . ?
C3 C4 C5 109.7(19) . . ?
C4 C4 C3 65(4) 12_755 12_755 ?
C3 C4 C3 34(4) . 12_755 ?
C5 C4 C3 114(3) . 12_755 ?
C4 C4 C5 63(3) 12_755 12_755 ?
C3 C4 C5 114(3) . 12_755 ?
C5 C4 C5 38(5) . 12_755 ?
C3 C4 C5 96(4) 12_755 12_755 ?
C2 C3 C3 110(9) 12_755 12_755 ?
C2 C3 C4 145(5) 12_755 . ?
C3 C3 C4 81(3) 12_755 . ?
C2 C3 C1 100(5) 12_755 . ?
C3 C3 C1 103(3) 12_755 . ?
C4 C3 C1 109.7(19) . . ?
C2 C3 C2 76(10) 12_755 . ?
C3 C3 C2 34(3) 12_755 . ?
C4 C3 C2 110(2) . . ?
C1 C3 C2 110(2) . . ?
C2 C3 C4 148(5) 12_755 12_755 ?
C3 C3 C4 65(4) 12_755 12_755 ?
C4 C3 C4 17(6) . 12_755 ?
C1 C3 C4 112(2) . 12_755 ?
C2 C3 C4 94(5) . 12_755 ?
C2 C3 C1 115(5) 12_755 12_755 ?
C3 C3 C1 49(2) 12_755 12_755 ?
C4 C3 C1 98(3) . 12_755 ?
C1 C3 C1 54(4) . 12_755 ?
C2 C3 C1 65(3) . 12_755 ?
C4 C3 C1 86(4) 12_755 12_755 ?
C3 C1 C1 77(3) . 12_755 ?
C3 C1 C2 28(2) . 12_755 ?
C1 C1 C2 89(4) 12_755 12_755 ?
C3 C1 C3 28(3) . 12_755 ?
C1 C1 C3 49(2) 12_755 12_755 ?
C2 C1 C3 46.5(15) 12_755 12_755 ?
C3 C2 C3 35(7) 12_755 . ?
C3 C2 C2 70(9) 12_755 12_755 ?
C3 C2 C2 34(3) . 12_755 ?
C3 C2 C1 52(4) 12_755 12_755 ?
C3 C2 C1 69(3) . 12_755 ?
C2 C2 C1 91(4) 12_755 12_755 ?

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 C5 C4 67(6) 12_755 . . . ?
C5 N1 C5 C4 53(4) 12_755 . . 12_755 ?
C5 C5 C4 C4 0.003(11) 12_755 . . 12_755 ?
N1 C5 C4 C4 -61(5) . . . 12_755 ?
C5 C5 C4 C3 -103(4) 12_755 . . . ?
N1 C5 C4 C3 -165(5) . . . . ?
C4 C5 C4 C3 -103(4) 12_755 . . . ?
C5 C5 C4 C3 -67(6) 12_755 . . 12_755 ?
N1 C5 C4 C3 -128(6) . . . 12_755 ?
C4 C5 C4 C3 -67(6) 12_755 . . 12_755 ?
N1 C5 C4 C5 -61(5) . . . 12_755 ?
C4 C5 C4 C5 -0.003(10) 12_755 . . 12_755 ?
C4 C4 C3 C2 -113(17) 12_755 . . 12_755 ?
C5 C4 C3 C2 -9(18) . . . 12_755 ?
C3 C4 C3 C2 -113(17) 12_755 . . 12_755 ?
C5 C4 C3 C2 -49(18) 12_755 . . 12_755 ?
C4 C4 C3 C3 0.001(10) 12_755 . . 12_755 ?
C5 C4 C3 C3 105(5) . . . 12_755 ?
C5 C4 C3 C3 64(4) 12_755 . . 12_755 ?
C4 C4 C3 C1 101(3) 12_755 . . . ?
C5 C4 C3 C1 -154(6) . . . . ?
C3 C4 C3 C1 101(3) 12_755 . . . ?
C5 C4 C3 C1 165(5) 12_755 . . . ?
C4 C4 C3 C2 -20(3) 12_755 . . . ?
C5 C4 C3 C2 85(6) . . . . ?
C3 C4 C3 C2 -20(3) 12_755 . . . ?
C5 C4 C3 C2 44(5) 12_755 . . . ?
C5 C4 C3 C4 105(5) . . . 12_755 ?
C3 C4 C3 C4 -0.001(11) 12_755 . . 12_755 ?
C5 C4 C3 C4 64(4) 12_755 . . 12_755 ?
C4 C4 C3 C1 46(2) 12_755 . . 12_755 ?
C5 C4 C3 C1 151(6) . . . 12_755 ?
C3 C4 C3 C1 46(2) 12_755 . . 12_755 ?
C5 C4 C3 C1 110(5) 12_755 . . 12_755 ?
C2 C3 C1 C1 114(8) 12_755 . . 12_755 ?
C3 C3 C1 C1 0.001(5) 12_755 . . 12_755 ?
C4 C3 C1 C1 -85(3) . . . 12_755 ?
C2 C3 C1 C1 35(3) . . . 12_755 ?
C4 C3 C1 C1 -68(5) 12_755 . . 12_755 ?
C3 C3 C1 C2 -114(8) 12_755 . . 12_755 ?
C4 C3 C1 C2 161(10) . . . 12_755 ?
C2 C3 C1 C2 -78(10) . . . 12_755 ?
C4 C3 C1 C2 179(12) 12_755 . . 12_755 ?
C1 C3 C1 C2 -114(8) 12_755 . . 12_755 ?
C2 C3 C1 C3 114(8) 12_755 . . 12_755 ?
C4 C3 C1 C3 -85(3) . . . 12_755 ?
C2 C3 C1 C3 35(3) . . . 12_755 ?
C4 C3 C1 C3 -68(5) 12_755 . . 12_755 ?
C1 C3 C1 C3 -0.001(5) 12_755 . . 12_755 ?
C2 C3 C2 C3 180.000(12) 12_755 . . 12_755 ?
C4 C3 C2 C3 36(5) . . . 12_755 ?
C1 C3 C2 C3 -85(4) . . . 12_755 ?
C4 C3 C2 C3 30(3) 12_755 . . 12_755 ?
C1 C3 C2 C3 -53(3) 12_755 . . 12_755 ?
C3 C3 C2 C2 180.000(12) 12_755 . . 12_755 ?
C4 C3 C2 C2 -144(5) . . . 12_755 ?
C1 C3 C2 C2 95(4) . . . 12_755 ?
C4 C3 C2 C2 -150(3) 12_755 . . 12_755 ?
C1 C3 C2 C2 127(3) 12_755 . . 12_755 ?
C2 C3 C2 C1 -127(3) 12_755 . . 12_755 ?
C3 C3 C2 C1 53(3) 12_755 . . 12_755 ?
C4 C3 C2 C1 89(3) . . . 12_755 ?
C1 C3 C2 C1 -31(4) . . . 12_755 ?
C4 C3 C2 C1 84(3) 12_755 . . 12_755 ?

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 H1A Br1 0.89 2.80 3.47(7) 132.5 .
N1 H1A Br1 0.89 2.80 3.47(7) 132.5 14_556

_refine_diff_density_max         2.074
_refine_diff_density_min         -1.483
_refine_diff_density_rms         0.245

