# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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 1506295'
_audit_update_record             
;
2016-09-26 deposited with the CCDC.
2017-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Br5 Cd, C6 H21 Br3 N3'
_chemical_formula_sum            'C6 H21 Br8 Cd N3'
_chemical_formula_weight         886.87

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   23.84(5)
_cell_length_b                   7.875(11)
_cell_length_c                   23.38(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.14(3)
_cell_angle_gamma                90.00
_cell_volume                     4290(12)
_cell_formula_units_Z            44
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4904
_cell_measurement_theta_min      1.743
_cell_measurement_theta_max      27.476

_exptl_crystal_description       flake
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.27
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4268
_exptl_absorpt_coefficient_mu    15.601
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.021
_exptl_absorpt_correction_T_max  0.031

_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2005)'


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15081
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_sigmaI/netI    0.0881
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         27.48
_reflns_number_total             4904
_reflns_number_gt                3568
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz,2005)'
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0942P)²+20.5564P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00101(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4904
_refine_ls_number_parameters     164
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0676
_refine_ls_wR_factor_ref         0.1942
_refine_ls_wR_factor_gt          0.1661
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.093
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C2 C 0.9781(8) 0.531(2) 0.6042(8) 0.075(5) Uani 1 1 d U . .
H2A H 1.0017 0.5958 0.5836 0.090 Uiso 1 1 d R . .
H2B H 0.9845 0.4131 0.5975 0.090 Uiso 1 1 d R . .
C1 C 0.9231(10) 0.568(3) 0.5804(9) 0.093(6) Uani 1 1 d U . .
H1A H 0.9159 0.6861 0.5881 0.111 Uiso 1 1 d R . .
H1B H 0.8988 0.4987 0.5995 0.111 Uiso 1 1 d R . .
C3 C 0.7988(10) 1.052(2) 0.0515(10) 0.092(6) Uani 1 1 d U . .
H3A H 0.8218 1.1419 0.0731 0.110 Uiso 1 1 d R . .
H3B H 0.7758 1.1017 0.0163 0.110 Uiso 1 1 d R . .
C6 C 0.1211(6) 0.8757(17) 0.1176(6) 0.045(3) Uani 1 1 d U . .
H6A H 0.1515 0.8764 0.0964 0.054 Uiso 1 1 d R . .
H6B H 0.1118 0.7595 0.1238 0.054 Uiso 1 1 d R . .
C4 C 0.7582(6) 0.983(2) 0.0881(7) 0.053(4) Uani 1 1 d U . .
H4A H 0.7327 0.9013 0.0656 0.064 Uiso 1 1 d R . .
H4B H 0.7353 1.0738 0.0982 0.064 Uiso 1 1 d R . .
C5 C 0.0700(6) 0.9620(18) 0.0813(6) 0.050(3) Uani 1 1 d U . .
H5A H 0.0584 0.9036 0.0441 0.060 Uiso 1 1 d R . .
H5B H 0.0799 1.0778 0.0733 0.060 Uiso 1 1 d R . .
N2 N 0.7888(5) 0.9029(13) 0.1419(4) 0.038(2) Uani 1 1 d U . .
H2C H 0.7637 0.8636 0.1626 0.058 Uiso 1 1 d R . .
H2D H 0.8098 0.8161 0.1326 0.058 Uiso 1 1 d R . .
H2E H 0.8122 0.9794 0.1635 0.058 Uiso 1 1 d R . .
N1 N 0.9979(4) 0.5650(13) 0.6668(4) 0.041(2) Uani 1 1 d U . .
H1C H 1.0352 0.5375 0.6786 0.061 Uiso 1 1 d R . .
H1D H 0.9931 0.6760 0.6737 0.061 Uiso 1 1 d R . .
H1E H 0.9768 0.5026 0.6868 0.061 Uiso 1 1 d R . .
N3 N 0.1419(4) 0.9597(11) 0.1754(4) 0.033(2) Uani 1 1 d U . .
H3C H 0.1728 0.9047 0.1957 0.050 Uiso 1 1 d R . .
H3D H 0.1513 1.0681 0.1697 0.050 Uiso 1 1 d R . .
H3E H 0.1137 0.9574 0.1957 0.050 Uiso 1 1 d R . .
Cd1 Cd 0.83324(3) 0.56887(10) 0.72871(3) 0.0269(2) Uani 1 1 d U . .
Br3 Br 0.74529(4) 0.81614(13) 0.73742(5) 0.0273(3) Uani 1 1 d U . .
Br4 Br 0.91077(5) 0.31810(14) 0.72997(5) 0.0334(3) Uani 1 1 d U . .
Br1 Br 0.90344(5) 0.82560(14) 0.71021(6) 0.0349(3) Uani 1 1 d U . .
Br2 Br 0.86693(5) 0.61711(15) 0.84983(5) 0.0303(3) Uani 1 1 d U . .
Br5 Br 0.77704(5) 0.51971(16) 0.61723(5) 0.0367(3) Uani 1 1 d U . .
Br6 Br 0.90336(8) 0.5255(3) 0.49567(6) 0.0676(5) Uani 1 1 d U . .
Br8 Br 0.00597(7) 0.9638(2) 0.12131(10) 0.0786(6) Uani 1 1 d U . .
Br7 Br 0.84620(10) 0.8914(4) 0.02993(9) 0.1032(9) Uani 1 1 d U . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C2 C1 1.35(3) . ?
C2 N1 1.46(2) . ?
C1 Br6 1.96(2) . ?
C3 C4 1.52(3) . ?
C3 Br7 1.84(2) . ?
C6 C5 1.493(18) . ?
C6 N3 1.494(15) . ?
C4 N2 1.458(17) . ?
C5 Br8 1.951(15) . ?
Cd1 Br5 2.696(4) . ?
Cd1 Br4 2.700(3) . ?
Cd1 Br1 2.717(3) . ?
Cd1 Br2 2.802(4) . ?
Cd1 Br3 2.900(4) . ?
Cd1 Br3 2.952(3) 4_646 ?
Br3 Cd1 2.952(3) 4_656 ?

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
C1 C2 N1 117.1(17) . . ?
C2 C1 Br6 112.8(16) . . ?
C4 C3 Br7 114.1(13) . . ?
C5 C6 N3 112.9(10) . . ?
N2 C4 C3 112.2(14) . . ?
C6 C5 Br8 111.0(10) . . ?
Br5 Cd1 Br4 96.05(8) . . ?
Br5 Cd1 Br1 98.66(8) . . ?
Br4 Cd1 Br1 95.91(14) . . ?
Br5 Cd1 Br2 167.15(5) . . ?
Br4 Cd1 Br2 92.18(6) . . ?
Br1 Cd1 Br2 90.27(7) . . ?
Br5 Cd1 Br3 86.83(8) . . ?
Br4 Cd1 Br3 173.47(5) . . ?
Br1 Cd1 Br3 89.43(13) . . ?
Br2 Cd1 Br3 84.02(6) . . ?
Br5 Cd1 Br3 87.03(9) . 4_646 ?
Br4 Cd1 Br3 88.58(13) . 4_646 ?
Br1 Cd1 Br3 172.32(5) . 4_646 ?
Br2 Cd1 Br3 83.31(7) . 4_646 ?
Br3 Cd1 Br3 85.71(13) . 4_646 ?
Cd1 Br3 Cd1 168.56(5) . 4_656 ?

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 C2 C1 Br6 177.5(12) . . . . ?
Br7 C3 C4 N2 58.7(18) . . . . ?
N3 C6 C5 Br8 -59.8(14) . . . . ?
Br5 Cd1 Br3 Cd1 172.1(2) . . . 4_656 ?
Br4 Cd1 Br3 Cd1 55.8(5) . . . 4_656 ?
Br1 Cd1 Br3 Cd1 -89.2(2) . . . 4_656 ?
Br2 Cd1 Br3 Cd1 1.1(2) . . . 4_656 ?
Br3 Cd1 Br3 Cd1 84.8(2) 4_646 . . 4_656 ?

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
N3 H3E Br4 0.90 2.91 3.524(11) 126.4 5_666
N3 H3E Br1 0.90 2.88 3.519(11) 129.2 5_676
N3 H3E Br8 0.90 2.78 3.221(11) 111.3 .
N3 H3D Br3 0.90 3.06 3.492(10) 111.4 5_676
N3 H3D Br2 0.90 2.54 3.384(10) 156.1 5_676
N3 H3C Br3 0.90 2.50 3.375(10) 164.4 8_465
N1 H1E Br4 0.90 2.51 3.400(11) 172.7 .
N1 H1D Br8 0.90 3.13 3.876(12) 141.7 6_676
N1 H1D Br1 0.90 2.73 3.357(11) 127.6 .
N1 H1C Br4 0.90 2.84 3.483(11) 129.7 2_756
N1 H1C Br2 0.90 2.63 3.352(12) 137.5 2_756
N2 H2E Br3 0.90 3.05 3.455(11) 109.5 6_575
N2 H2E Br1 0.90 2.70 3.571(12) 163.7 6_575
N2 H2D Br4 0.90 3.13 3.634(11) 117.5 6_565
N2 H2D Br7 0.90 2.78 3.199(10) 109.6 .
N2 H2D Br5 0.90 2.76 3.379(11) 127.1 6_565
N2 H2C Br2 0.90 3.07 3.762(13) 135.1 7_666
N2 H2C Br3 0.90 2.78 3.545(10) 143.6 7_666

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         4.125
_refine_diff_density_min         -2.729
_refine_diff_density_rms         0.389
####################################################################### 
# 
# 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 1506296'
_audit_update_record             
;
2016-09-26 deposited with the CCDC.
2017-03-09 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         'Br5 Cd, C6 H21 Br3 N3'
_chemical_formula_sum            'C6 H21 Br8 Cd N3'
_chemical_formula_weight         886.87
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   23.92(4)
_cell_length_b                   7.927(9)
_cell_length_c                   23.60(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.41(2)
_cell_angle_gamma                90
_cell_volume                     4371(10)
_cell_formula_units_Z            44
_cell_measurement_temperature    373(2)
_cell_measurement_reflns_used    4994
_cell_measurement_theta_min      1.743
_cell_measurement_theta_max      27.476

_exptl_crystal_description       flake
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    3.666
_exptl_crystal_F_000             4268
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.27
_exptl_absorpt_coefficient_mu    15.312
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.021
_exptl_absorpt_correction_T_max  0.031
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2005)'
_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 Mercury CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15374
_diffrn_reflns_av_unetI/netI     0.0930
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.743
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4994
_reflns_number_gt                3231
_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, 2005)'
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz,2005)'
_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)+(0.1068P)²+18.1481P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00106(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4994
_refine_ls_number_parameters     156
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0736
_refine_ls_wR_factor_ref         0.2222
_refine_ls_wR_factor_gt          0.1838
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.076
_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
Br7 Br 0.15291(13) 0.0955(5) 0.96736(12) 0.1518(14) Uani 1 1 d . U . . .
C1 C 0.066(4) 0.621(8) 0.934(2) 0.090(12) Uani 0.24(4) 1 d D U P A 1
H1D H 0.0451 0.7233 0.9350 0.108 Uiso 0.24(4) 1 d R U P A 1
H1E H 0.0994 0.6477 0.9186 0.108 Uiso 0.24(4) 1 d R U P A 1
C2' C 0.0266(11) 0.506(4) 0.8942(8) 0.085(8) Uani 0.76(4) 1 d D U P A 1
H2'A H -0.0001 0.4560 0.9144 0.102 Uiso 0.76(4) 1 d R U P A 1
H2'B H 0.0505 0.4172 0.8851 0.102 Uiso 0.76(4) 1 d R U P A 1
C2 C 0.0204(16) 0.596(4) 0.9055(6) 0.080(12) Uani 0.24(4) 1 d D U P A 2
H2D H 0.0074 0.6968 0.9213 0.096 Uiso 0.24(4) 1 d R U P A 2
H2E H 0.0004 0.5022 0.9175 0.096 Uiso 0.24(4) 1 d R U P A 2
C1' C 0.0814(11) 0.550(6) 0.9223(7) 0.098(8) Uani 0.76(4) 1 d D U P A 2
H1'A H 0.1017 0.6406 0.9089 0.118 Uiso 0.76(4) 1 d R U P A 2
H1'B H 0.0946 0.4457 0.9092 0.118 Uiso 0.76(4) 1 d R U P A 2
N3 N 0.8575(5) 0.0372(13) 0.8252(5) 0.056(3) Uani 1 1 d D U . . .
H3A H 0.8252 0.0882 0.8063 0.083 Uiso 1 1 d R U . . .
H3B H 0.8845 0.0453 0.8041 0.083 Uiso 1 1 d R U . . .
H3C H 0.8502 -0.0723 0.8307 0.083 Uiso 1 1 d R U . . .
C4 C 0.2418(7) 0.014(2) 0.9125(6) 0.080(5) Uani 1 1 d D U . . .
H4A H 0.2666 0.0980 0.9338 0.096 Uiso 1 1 d R U . . .
H4B H 0.2654 -0.0760 0.9036 0.096 Uiso 1 1 d R U . . .
N2 N 0.2106(6) 0.0891(15) 0.8575(5) 0.063(3) Uani 1 1 d D U . . .
H2A H 0.2354 0.1275 0.8368 0.095 Uiso 1 1 d R U . . .
H2B H 0.1878 0.0104 0.8368 0.095 Uiso 1 1 d R U . . .
H2C H 0.1890 0.1753 0.8655 0.095 Uiso 1 1 d R U . . .
C5 C 0.9332(6) 0.040(2) 0.9168(7) 0.086(6) Uani 1 1 d D U . . .
H5A H 0.9246 -0.0732 0.9264 0.103 Uiso 1 1 d R U . . .
H5B H 0.9454 0.1007 0.9525 0.103 Uiso 1 1 d R U . . .
C6 C 0.8792(7) 0.121(2) 0.8828(6) 0.071(5) Uani 1 1 d D U . . .
H6A H 0.8500 0.1139 0.9049 0.086 Uiso 1 1 d R U . . .
H6B H 0.8863 0.2381 0.8768 0.086 Uiso 1 1 d R U . . .
N1 N 0.00402(2) 0.55972(6) 0.83315(2) 0.056(3) Uani 1 1 d D U . . .
H1A H -0.0170 0.4793 0.8114 0.084 Uiso 1 1 d R U . A .
H1B H -0.0193 0.6411 0.8412 0.084 Uiso 1 1 d R U . . .
H1C H 0.0288 0.6044 0.8135 0.084 Uiso 1 1 d R U . . .
Cd1 Cd 0.16631(2) 0.56417(6) 0.77062(2) 0.0383(3) Uani 1 1 d R . . . .
Br3 Br 0.25448(2) 0.81179(6) 0.76229(2) 0.0393(3) Uani 1 1 d R . . . .
Br4 Br 0.08931(2) 0.31367(6) 0.76951(2) 0.0484(4) Uani 1 1 d R . . . .
Br1 Br 0.09607(2) 0.81884(6) 0.78866(2) 0.0495(4) Uani 1 1 d R . . . .
Br2 Br 0.13236(2) 0.61117(6) 0.65032(2) 0.0438(4) Uani 1 1 d R . . . .
Br5 Br 0.22248(2) 0.51595(6) 0.88146(2) 0.0517(4) Uani 1 1 d R . . . .
Br6 Br 0.09625(2) 0.52220(6) 1.00343(2) 0.0993(8) Uani 1 1 d DR U . . .
Br8 Br 0.99350(2) 0.03350(6) 0.87934(2) 0.1172(9) Uani 1 1 d DR U . . .
C3 C 0.20146(2) -0.04779(6) 0.95026(2) 0.161(11) Uani 1 1 d DR U . . .
H3D H 0.1808 -0.1428 0.9310 0.193 Uiso 1 1 d R U . . .
H3E H 0.2250 -0.0879 0.9859 0.193 Uiso 1 1 d 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
Br7 C3 1.733(3) . ?
C1 C2' 1.49(2) . ?
C1 Br6 1.82(2) . ?
C2' N1 1.489(15) . ?
C2 C1' 1.47(2) . ?
C2 N1 1.693(14) . ?
C1' Br6 1.883(16) . ?
N3 C6 1.501(14) . ?
C4 N2 1.478(14) . ?
C4 C3 1.529(14) . ?
C5 C6 1.509(15) . ?
C5 Br8 1.847(15) . ?
Cd1 Br5 2.6989 . ?
Cd1 Br4 2.7049 . ?
Cd1 Br1 2.7181 . ?
Cd1 Br2 2.8051 . ?
Cd1 Br3 2.9188 . ?
Cd1 Br3 2.9714 4_546 ?
Br3 Cd1 2.9713 4_556 ?

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
C2' C1 Br6 112.0(18) . . ?
N1 C2' C1 119(2) . . ?
C1' C2 N1 103.3(16) . . ?
C2 C1' Br6 105.2(13) . . ?
N2 C4 C3 112.1(12) . . ?
C6 C5 Br8 115.1(12) . . ?
N3 C6 C5 112.6(12) . . ?
Br5 Cd1 Br4 95.8 . . ?
Br5 Cd1 Br1 98.6 . . ?
Br4 Cd1 Br1 96.0 . . ?
Br5 Cd1 Br2 167.3 . . ?
Br4 Cd1 Br2 92.3 . . ?
Br1 Cd1 Br2 90.3 . . ?
Br5 Cd1 Br3 86.8 . . ?
Br4 Cd1 Br3 173.5 . . ?
Br1 Cd1 Br3 89.5 . . ?
Br2 Cd1 Br3 84.2 . . ?
Br5 Cd1 Br3 86.9 . 4_546 ?
Br4 Cd1 Br3 88.5 . 4_546 ?
Br1 Cd1 Br3 172.5 . 4_546 ?
Br2 Cd1 Br3 83.5 . 4_546 ?
Br3 Cd1 Br3 85.7 . 4_546 ?
Cd1 Br3 Cd1 168.8 . 4_556 ?
C4 C3 Br7 117.7(7) . . ?

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
Br6 C1 C2' N1 -173(4) . . . . ?
N1 C2 C1' Br6 -162.8(19) . . . . ?
Br8 C5 C6 N3 57.1(19) . . . . ?
N2 C4 C3 Br7 -54.7(15) . . . . ?

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
N3 H3A Br3 0.90 2.52 3.383(12) 161.9 3_545
N3 H3B Br4 0.90 2.90 3.557(12) 131.2 2_656
N3 H3B Br1 0.90 2.94 3.570(12) 128.0 2_646
N3 H3C Br2 0.90 2.57 3.426(11) 159.8 2_646
N2 H2A Br3 0.90 2.81 3.581(12) 144.3 4_546
N2 H2A Br2 0.90 3.11 3.806(15) 135.2 4_546
N2 H2B Br1 0.90 2.71 3.580(13) 163.1 1_545
N1 H1A Br4 0.90 2.64 3.512 164.6 2_556
N1 H1B Br2 0.90 2.77 3.393 127.9 2_556
N1 H1C Br1 0.90 2.50 3.341 156.7 .
N2 H2C Br4 0.90 3.11 3.647(13) 119.9 .
N2 H2C Br5 0.90 2.82 3.432(12) 126.5 .
C1 H1D Br8 0.96 2.93 3.80(7) 150.4 1_465
C2' H2'B Br4 0.96 3.17 3.89(3) 133.0 .
C1' H1'A Br5 0.96 3.25 3.71(3) 112.0 .
N3 H3A Br3 0.90 2.52 3.383(12) 161.9 3_545
N3 H3B Br4 0.90 2.90 3.557(12) 131.2 2_656
N3 H3B Br1 0.90 2.94 3.570(12) 128.0 2_646
N3 H3C Br2 0.90 2.57 3.426(11) 159.8 2_646
N2 H2A Br3 0.90 2.81 3.581(12) 144.3 4_546
N2 H2A Br2 0.90 3.11 3.806(15) 135.2 4_546
N2 H2B Br1 0.90 2.71 3.580(13) 163.1 1_545
N2 H2C Br4 0.90 3.11 3.647(13) 119.9 .
N2 H2C Br5 0.90 2.82 3.432(12) 126.5 .
C6 H6A Br5 0.96 3.08 3.835(19) 136.5 3_545
C6 H6B Br2 0.96 3.04 3.962(17) 161.9 2_656
N1 H1A Br4 0.90 2.64 3.512 164.6 2_556
N1 H1B Br2 0.90 2.77 3.393 127.9 2_556
N1 H1C Br1 0.90 2.50 3.341 156.7 .
C1 H1D Br8 0.96 2.93 3.80(7) 150.4 1_465
C2 H2D Br8 0.96 2.84 3.55(3) 131.9 1_465
N3 H3A Br3 0.90 2.52 3.383(12) 161.9 3_545
N3 H3B Br4 0.90 2.90 3.557(12) 131.2 2_656
N3 H3B Br1 0.90 2.94 3.570(12) 128.0 2_646
N3 H3C Br2 0.90 2.57 3.426(11) 159.8 2_646
N2 H2A Br3 0.90 2.81 3.581(12) 144.3 4_546
N2 H2A Br2 0.90 3.11 3.806(15) 135.2 4_546
N2 H2B Br1 0.90 2.71 3.580(13) 163.1 1_545
N2 H2C Br4 0.90 3.11 3.647(13) 119.9 .
N2 H2C Br5 0.90 2.82 3.432(12) 126.5 .
C6 H6A Br5 0.96 3.08 3.835(19) 136.5 3_545
C6 H6B Br2 0.96 3.04 3.962(17) 161.9 2_656
N1 H1A Br4 0.90 2.64 3.512 164.6 2_556
N1 H1B Br2 0.90 2.77 3.393 127.9 2_556
N1 H1C Br1 0.90 2.50 3.341 156.7 .

_refine_diff_density_max         3.100
_refine_diff_density_min         -1.891
_refine_diff_density_rms         0.363

