# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Br3 Cd, C3 H4 N S'
_chemical_formula_sum            'C3 H4 Br3 Cd N S'
_chemical_formula_weight         438.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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           Orthorhombic
_symmetry_space_group_name_H-M   'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   7.6474(15)
_cell_length_b                   17.448(4)
_cell_length_c                   6.9242(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     923.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    12903
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      27.45

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             792
_exptl_absorpt_coefficient_mu    15.486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.005
_exptl_absorpt_correction_T_max  0.013
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2005)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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 SCXmini diffractometer'
_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            4713
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.76
_diffrn_reflns_theta_max         27.48
_reflns_number_total             617
_reflns_number_gt                547
_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    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'PRPKAPPA (Ferguson, 1999)'

_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)+(0.0287P)²+9.9430P] 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       0.0100(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         617
_refine_ls_number_parameters     34
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0802
_refine_ls_wR_factor_gt          0.0778
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.042
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5000 0.7469(8) 0.7500 0.097(7) Uani 1 4 d SD . .
H1A H 0.5000 0.6920 0.7500 0.116 Uiso 1 4 d SR . .
C2 C 0.5000 0.8740(5) 0.8382(14) 0.055(2) Uani 1 2 d SD . .
H2B H 0.5000 0.9175 0.9233 0.066 Uiso 0.50 2 d SPR . .
H2A H 0.5000 0.9215 0.9081 0.066 Uiso 0.50 2 d SPR . .
S1 S 0.5000 0.7978(5) 0.9498(10) 0.100(2) Uani 0.50 2 d SPD . .
N1 N 0.5000 0.7967(10) 0.892(3) 0.100(2) Uani 0.50 2 d SPD . .
H1B H 0.5000 0.7820 1.0169 0.120 Uiso 0.50 2 d SPR . .
Cd1 Cd 1.0000 0.0000 0.0000 0.0347(3) Uani 1 4 d S . .
Br1 Br 1.0000 0.12499(7) 0.2500 0.0412(4) Uani 1 4 d S . .
Br2 Br 0.75165(10) -0.06064(5) 0.2500 0.0376(3) Uani 1 2 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.128(17) 0.020(7) 0.144(19) 0.000 0.000 0.000
C2 0.079(7) 0.032(4) 0.055(5) -0.011(4) 0.000 0.000
S1 0.167(7) 0.083(4) 0.052(4) 0.026(3) 0.000 0.000
N1 0.167(7) 0.083(4) 0.052(4) 0.026(3) 0.000 0.000
Cd1 0.0411(5) 0.0422(5) 0.0206(4) 0.0014(3) 0.000 0.000
Br1 0.0588(8) 0.0318(6) 0.0330(6) 0.000 0.000 0.000
Br2 0.0352(5) 0.0475(5) 0.0302(5) 0.000 0.000 -0.0082(3)

_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
C1 N1 1.315(18) . ?
C1 N1 1.315(18) 10_557 ?
C1 S1 1.644(11) . ?
C1 S1 1.644(11) 10_557 ?
C1 H1A 0.9574 . ?
C2 C2 1.222(19) 10_557 ?
C2 N1 1.400(18) . ?
C2 S1 1.538(11) . ?
C2 H2B 0.9600 . ?
C2 H2A 0.9601 . ?
N1 H1B 0.9000 . ?
Cd1 Br2 2.7791(7) 3_755 ?
Cd1 Br2 2.7791(7) . ?
Cd1 Br2 2.7791(7) 11 ?
Cd1 Br2 2.7791(7) 9_755 ?
Cd1 Br1 2.7844(10) 9_755 ?
Cd1 Br1 2.7844(10) . ?
Cd1 Cd1 3.4621(7) 2_754 ?
Cd1 Cd1 3.4621(7) 2_755 ?
Br1 Cd1 2.7844(10) 2_755 ?
Br2 Cd1 2.7791(7) 2_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
N1 C1 N1 97(2) . 10_557 ?
N1 C1 S1 8.7(10) . . ?
N1 C1 S1 105.8(13) 10_557 . ?
N1 C1 S1 105.8(13) . 10_557 ?
N1 C1 S1 8.7(10) 10_557 10_557 ?
S1 C1 S1 114.6(10) . 10_557 ?
N1 C1 H1A 131.5 . . ?
N1 C1 H1A 131.5 10_557 . ?
S1 C1 H1A 122.7 . . ?
S1 C1 H1A 122.7 10_557 . ?
C2 C2 N1 105.5(10) 10_557 . ?
C2 C2 S1 120.1(5) 10_557 . ?
N1 C2 S1 14.6(10) . . ?
C2 C2 H2B 127.8 10_557 . ?
N1 C2 H2B 126.6 . . ?
S1 C2 H2B 112.0 . . ?
C2 C2 H2A 120.3 10_557 . ?
N1 C2 H2A 134.2 . . ?
S1 C2 H2A 119.6 . . ?
H2B C2 H2A 7.6 . . ?
C2 S1 C1 92.6(7) . . ?
C1 N1 C2 115.9(18) . . ?
C1 N1 H1B 121.9 . . ?
C2 N1 H1B 122.2 . . ?
Br2 Cd1 Br2 86.22(3) 3_755 . ?
Br2 Cd1 Br2 180.00(4) 3_755 11 ?
Br2 Cd1 Br2 93.78(3) . 11 ?
Br2 Cd1 Br2 93.78(3) 3_755 9_755 ?
Br2 Cd1 Br2 180.00(4) . 9_755 ?
Br2 Cd1 Br2 86.22(3) 11 9_755 ?
Br2 Cd1 Br1 95.11(2) 3_755 9_755 ?
Br2 Cd1 Br1 95.11(2) . 9_755 ?
Br2 Cd1 Br1 84.89(2) 11 9_755 ?
Br2 Cd1 Br1 84.89(2) 9_755 9_755 ?
Br2 Cd1 Br1 84.89(2) 3_755 . ?
Br2 Cd1 Br1 84.89(2) . . ?
Br2 Cd1 Br1 95.11(2) 11 . ?
Br2 Cd1 Br1 95.11(2) 9_755 . ?
Br1 Cd1 Br1 180.00(3) 9_755 . ?
Br2 Cd1 Cd1 128.528(12) 3_755 2_754 ?
Br2 Cd1 Cd1 128.528(12) . 2_754 ?
Br2 Cd1 Cd1 51.472(12) 11 2_754 ?
Br2 Cd1 Cd1 51.472(12) 9_755 2_754 ?
Br1 Cd1 Cd1 51.560(17) 9_755 2_754 ?
Br1 Cd1 Cd1 128.440(17) . 2_754 ?
Br2 Cd1 Cd1 51.472(12) 3_755 2_755 ?
Br2 Cd1 Cd1 51.473(12) . 2_755 ?
Br2 Cd1 Cd1 128.527(12) 11 2_755 ?
Br2 Cd1 Cd1 128.527(12) 9_755 2_755 ?
Br1 Cd1 Cd1 128.440(17) 9_755 2_755 ?
Br1 Cd1 Cd1 51.560(17) . 2_755 ?
Cd1 Cd1 Cd1 180.0 2_754 2_755 ?
Cd1 Br1 Cd1 76.88(3) . 2_755 ?
Cd1 Br2 Cd1 77.06(2) 2_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
C2 C2 S1 C1 0.000(6) 10_557 . . . ?
N1 C2 S1 C1 0.00(2) . . . . ?
N1 C1 S1 C2 0.00(2) . . . . ?
N1 C1 S1 C2 0.000(5) 10_557 . . . ?
S1 C1 S1 C2 0.000(5) 10_557 . . . ?
N1 C1 N1 C2 0.000(8) 10_557 . . . ?
S1 C1 N1 C2 180.00(8) . . . . ?
S1 C1 N1 C2 0.000(9) 10_557 . . . ?
C2 C2 N1 C1 0.000(11) 10_557 . . . ?
S1 C2 N1 C1 180.00(4) . . . . ?
Br2 Cd1 Br1 Cd1 -43.325(16) 3_755 . . 2_755 ?
Br2 Cd1 Br1 Cd1 43.325(16) . . . 2_755 ?
Br2 Cd1 Br1 Cd1 136.675(16) 11 . . 2_755 ?
Br2 Cd1 Br1 Cd1 -136.675(16) 9_755 . . 2_755 ?
Br1 Cd1 Br1 Cd1 180.00(2) 9_755 . . 2_755 ?
Cd1 Cd1 Br1 Cd1 180.0 2_754 . . 2_755 ?
Br2 Cd1 Br2 Cd1 41.81(3) 3_755 . . 2_755 ?
Br2 Cd1 Br2 Cd1 -138.19(3) 11 . . 2_755 ?
Br2 Cd1 Br2 Cd1 -70.862(19) 9_755 . . 2_755 ?
Br1 Cd1 Br2 Cd1 136.610(18) 9_755 . . 2_755 ?
Br1 Cd1 Br2 Cd1 -43.390(18) . . . 2_755 ?
Cd1 Cd1 Br2 Cd1 180.0 2_754 . . 2_755 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.543
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.171
_database_code_depnum_ccdc_archive 'CCDC 1019816'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Br3 Cd, C3 H4 N S'
_chemical_formula_sum            'C3 H4 Br3 Cd N S'
_chemical_formula_weight         438.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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           Orthorhombic
_symmetry_space_group_name_H-M   'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   7.528(3)
_cell_length_b                   17.448(10)
_cell_length_c                   6.884(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     904.2(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    163(2)
_cell_measurement_reflns_used    12903
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      27.45

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             792
_exptl_absorpt_coefficient_mu    15.823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.005
_exptl_absorpt_correction_T_max  0.012
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2005)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      163(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 SCXmini diffractometer'
_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            3230
_diffrn_reflns_av_R_equivalents  0.0859
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         27.50
_reflns_number_total             608
_reflns_number_gt                552
_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    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'PRPKAPPA (Ferguson, 1999)'

_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)+(0.0430P)²+12.8410P] 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       0.0019(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         608
_refine_ls_number_parameters     34
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.1026
_refine_ls_wR_factor_gt          0.0990
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.030
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.5000 0.5000 0.0000 0.0097(4) Uani 1 4 d S . .
Br1 Br 0.5000 0.62491(7) 0.2500 0.0139(4) Uani 1 4 d S . .
Br2 Br 0.24854(10) 0.43901(6) 0.2500 0.0120(4) Uani 1 2 d S . .
S1 S 0.5000 0.7982(4) 0.9532(12) 0.0466(18) Uani 0.50 2 d SPD . .
N1 N 0.5000 0.7944(11) 0.913(3) 0.0466(18) Uani 0.50 2 d SPD . .
H1B H 0.5000 0.7791 1.0379 0.056 Uiso 0.50 2 d SPR . .
C2 C 0.5000 0.8751(5) 0.8423(15) 0.025(2) Uani 1 2 d SD . .
H2B H 0.5000 0.9196 0.9242 0.030 Uiso 0.50 2 d SPR . .
H2A H 0.5000 0.9225 0.9129 0.030 Uiso 0.50 2 d SPR . .
C1 C 0.5000 0.7464(8) 0.7500 0.044(5) Uani 1 4 d SD . .
H1A H 0.5000 0.6914 0.7500 0.053 Uiso 1 4 d SR . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.0099(6) 0.0161(5) 0.0033(6) 0.0007(3) 0.000 0.000
Br1 0.0194(7) 0.0118(6) 0.0106(8) 0.000 0.000 0.000
Br2 0.0074(6) 0.0199(6) 0.0087(7) 0.000 0.000 -0.0041(3)
S1 0.085(5) 0.032(3) 0.023(4) 0.015(3) 0.000 0.000
N1 0.085(5) 0.032(3) 0.023(4) 0.015(3) 0.000 0.000
C2 0.036(6) 0.020(5) 0.018(6) -0.011(4) 0.000 0.000
C1 0.059(13) 0.009(7) 0.063(14) 0.000 0.000 0.000

_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 2.771(2) 3_655 ?
Cd1 Br2 2.771(2) 11_565 ?
Cd1 Br2 2.771(2) . ?
Cd1 Br2 2.771(2) 9_665 ?
Cd1 Br1 2.777(2) 9_665 ?
Cd1 Br1 2.777(2) . ?
Cd1 Cd1 3.442(4) 2_664 ?
Cd1 Cd1 3.442(4) 2_665 ?
Br1 Cd1 2.777(2) 2_665 ?
Br2 Cd1 2.771(2) 2_665 ?
S1 C2 1.543(13) . ?
S1 C1 1.665(12) . ?
N1 C1 1.399(19) . ?
N1 C2 1.49(2) . ?
N1 H1B 0.9000 . ?
C2 C2 1.27(2) 10_557 ?
C2 H2B 0.9600 . ?
C2 H2A 0.9600 . ?
C1 N1 1.399(19) 10_557 ?
C1 S1 1.665(12) 10_557 ?
C1 H1A 0.9594 . ?

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 3_655 11_565 ?
Br2 Cd1 Br2 86.19(8) 3_655 . ?
Br2 Cd1 Br2 93.81(8) 11_565 . ?
Br2 Cd1 Br2 93.81(8) 3_655 9_665 ?
Br2 Cd1 Br2 86.19(8) 11_565 9_665 ?
Br2 Cd1 Br2 180.00(4) . 9_665 ?
Br2 Cd1 Br1 94.79(6) 3_655 9_665 ?
Br2 Cd1 Br1 85.21(6) 11_565 9_665 ?
Br2 Cd1 Br1 94.79(6) . 9_665 ?
Br2 Cd1 Br1 85.21(6) 9_665 9_665 ?
Br2 Cd1 Br1 85.21(6) 3_655 . ?
Br2 Cd1 Br1 94.79(6) 11_565 . ?
Br2 Cd1 Br1 85.21(6) . . ?
Br2 Cd1 Br1 94.79(6) 9_665 . ?
Br1 Cd1 Br1 180.00(3) 9_665 . ?
Br2 Cd1 Cd1 128.40(4) 3_655 2_664 ?
Br2 Cd1 Cd1 51.60(4) 11_565 2_664 ?
Br2 Cd1 Cd1 128.40(4) . 2_664 ?
Br2 Cd1 Cd1 51.60(4) 9_665 2_664 ?
Br1 Cd1 Cd1 51.70(5) 9_665 2_664 ?
Br1 Cd1 Cd1 128.30(5) . 2_664 ?
Br2 Cd1 Cd1 51.60(4) 3_655 2_665 ?
Br2 Cd1 Cd1 128.40(4) 11_565 2_665 ?
Br2 Cd1 Cd1 51.60(4) . 2_665 ?
Br2 Cd1 Cd1 128.40(4) 9_665 2_665 ?
Br1 Cd1 Cd1 128.30(5) 9_665 2_665 ?
Br1 Cd1 Cd1 51.70(5) . 2_665 ?
Cd1 Cd1 Cd1 180.0 2_664 2_665 ?
Cd1 Br1 Cd1 76.59(9) . 2_665 ?
Cd1 Br2 Cd1 76.79(8) 2_665 . ?
C2 S1 C1 93.2(7) . . ?
C1 N1 C2 107.7(17) . . ?
C1 N1 H1B 126.1 . . ?
C2 N1 H1B 126.2 . . ?
C2 C2 N1 109.0(9) 10_557 . ?
C2 C2 S1 119.6(5) 10_557 . ?
N1 C2 S1 10.6(10) . . ?
C2 C2 H2B 126.0 10_557 . ?
N1 C2 H2B 125.0 . . ?
S1 C2 H2B 114.4 . . ?
C2 C2 H2A 120.4 10_557 . ?
N1 C2 H2A 130.5 . . ?
S1 C2 H2A 119.9 . . ?
H2B C2 H2A 5.5 . . ?
N1 C1 N1 107(2) . 10_557 ?
N1 C1 S1 3.8(11) . . ?
N1 C1 S1 110.4(12) 10_557 . ?
N1 C1 S1 110.4(12) . 10_557 ?
N1 C1 S1 3.8(11) 10_557 10_557 ?
S1 C1 S1 114.2(10) . 10_557 ?
N1 C1 H1A 126.7 . . ?
N1 C1 H1A 126.7 10_557 . ?
S1 C1 H1A 122.9 . . ?
S1 C1 H1A 122.9 10_557 . ?

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
Br2 Cd1 Br1 Cd1 -43.28(4) 3_655 . . 2_665 ?
Br2 Cd1 Br1 Cd1 136.72(4) 11_565 . . 2_665 ?
Br2 Cd1 Br1 Cd1 43.28(4) . . . 2_665 ?
Br2 Cd1 Br1 Cd1 -136.72(4) 9_665 . . 2_665 ?
Br1 Cd1 Br1 Cd1 0.00(7) 9_665 . . 2_665 ?
Cd1 Cd1 Br1 Cd1 180.0 2_664 . . 2_665 ?
Br2 Cd1 Br2 Cd1 42.14(5) 3_655 . . 2_665 ?
Br2 Cd1 Br2 Cd1 -137.86(5) 11_565 . . 2_665 ?
Br2 Cd1 Br2 Cd1 0.000(9) 9_665 . . 2_665 ?
Br1 Cd1 Br2 Cd1 136.64(3) 9_665 . . 2_665 ?
Br1 Cd1 Br2 Cd1 -43.36(3) . . . 2_665 ?
Cd1 Cd1 Br2 Cd1 180.0 2_664 . . 2_665 ?
C1 N1 C2 C2 0.000(12) . . . 10_557 ?
C1 N1 C2 S1 180.00(3) . . . . ?
C1 S1 C2 C2 0.000(9) . . . 10_557 ?
C1 S1 C2 N1 0.00(6) . . . . ?
C2 N1 C1 N1 0.000(19) . . . 10_557 ?
C2 N1 C1 S1 180.00(5) . . . . ?
C2 N1 C1 S1 0.000(11) . . . 10_557 ?
C2 S1 C1 N1 0.00(17) . . . . ?
C2 S1 C1 N1 0.000(9) . . . 10_557 ?
C2 S1 C1 S1 0.000(6) . . . 10_557 ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.337
_refine_diff_density_min         -1.923
_refine_diff_density_rms         0.309
_database_code_depnum_ccdc_archive 'CCDC 1019817'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Br3 Cd, C3 H4 N S'
_chemical_formula_sum            'C3 H4 Br3 Cd N S'
_chemical_formula_weight         438.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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   'C 2/m'
_symmetry_space_group_name_Hall  '-C 2y'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   17.468(4)
_cell_length_b                   7.484(5)
_cell_length_c                   6.882(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.53(4)
_cell_angle_gamma                90.00
_cell_volume                     899.7(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    12903
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      27.45

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             792
_exptl_absorpt_coefficient_mu    15.902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.005
_exptl_absorpt_correction_T_max  0.012
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2005)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      93(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 SCXmini diffractometer'
_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            3189
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_av_unetI/netI     0.1078
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         27.49
_reflns_number_total             1094
_reflns_number_gt                806
_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    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'PRPKAPPA (Ferguson, 1999)'

_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)+(0.0664P)²+32.0497P] 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       0.0021(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1094
_refine_ls_number_parameters     60
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_ref         0.1599
_refine_ls_wR_factor_gt          0.1497
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      0.978
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2497(10) 0.0000 0.248(2) 0.025(4) Uani 1 2 d SDU . .
H1C H 0.1949 0.0000 0.2372 0.030 Uiso 0.30(2) 2 d SPR . .
H1A H 0.1948 0.0000 0.2538 0.030 Uiso 0.70(2) 2 d SPR . .
C3 C 0.3760(9) 0.0000 0.163(2) 0.015(3) Uani 1 2 d SDU . .
H3B H 0.4211 0.0000 0.0842 0.018 Uiso 0.30(2) 2 d SPR . .
H3A H 0.4240 0.0000 0.0959 0.018 Uiso 0.70(2) 2 d SPR . .
C2 C 0.3760(9) 0.0000 0.352(2) 0.023(4) Uani 1 2 d SDU . .
H2C H 0.4231 0.0000 0.4250 0.028 Uiso 0.30(2) 2 d SPR . .
H2A H 0.4201 0.0000 0.4363 0.028 Uiso 0.70(2) 2 d SPR . .
N1 N 0.2968(10) 0.0000 0.413(3) 0.027(3) Uani 0.70(2) 2 d SPDU . .
H1B H 0.2807 0.0000 0.5368 0.032 Uiso 0.70(2) 2 d SPR . .
S1 S 0.2984(4) 0.0000 0.0404(12) 0.030(2) Uani 0.70(2) 2 d SPDU . .
S2 S 0.2962(8) 0.0000 0.459(2) 0.027(3) Uani 0.30(2) 2 d SPDU . .
N2 N 0.2981(12) 0.0000 0.087(4) 0.030(2) Uani 0.30(2) 2 d SPDU . .
H2B H 0.2837 0.0000 -0.0391 0.036 Uiso 0.30(2) 2 d SPR . .
Cd1 Cd 0.0000 0.0000 0.5000 0.0076(5) Uani 1 4 d S . .
Cd2 Cd 0.0000 0.0000 0.0000 0.0075(5) Uani 1 4 d S . .
Br2 Br 0.12486(10) 0.0000 0.7549(3) 0.0113(5) Uani 1 2 d S . .
Br1 Br 0.06089(8) 0.25218(14) 0.2530(2) 0.0088(4) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.017(6) 0.035(10) 0.022(7) 0.000 0.004(5) 0.000
C3 0.018(6) 0.010(8) 0.018(7) 0.000 0.005(5) 0.000
C2 0.019(6) 0.037(11) 0.013(7) 0.000 0.004(5) 0.000
N1 0.012(5) 0.044(7) 0.025(5) 0.000 0.005(4) 0.000
S1 0.021(4) 0.050(5) 0.020(4) 0.000 -0.002(3) 0.000
S2 0.012(5) 0.044(7) 0.025(5) 0.000 0.005(4) 0.000
N2 0.021(4) 0.050(5) 0.020(4) 0.000 -0.002(3) 0.000
Cd1 0.0106(9) 0.0037(9) 0.0084(10) 0.000 -0.0012(7) 0.000
Cd2 0.0113(9) 0.0040(9) 0.0071(10) 0.000 -0.0012(7) 0.000
Br2 0.0081(8) 0.0103(9) 0.0154(11) 0.000 -0.0007(7) 0.000
Br1 0.0135(7) 0.0019(6) 0.0109(8) 0.0000(4) -0.0017(5) -0.0026(4)

_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
C1 N1 1.395(18) . ?
C1 N2 1.40(2) . ?
C1 S2 1.659(17) . ?
C1 S1 1.671(15) . ?
C1 H1C 0.9600 . ?
C1 H1A 0.9601 . ?
C3 C2 1.304(16) . ?
C3 N2 1.45(2) . ?
C3 S1 1.589(15) . ?
C3 H3B 0.9600 . ?
C3 H3A 0.9600 . ?
C2 N1 1.448(18) . ?
C2 S2 1.583(17) . ?
C2 H2C 0.9601 . ?
C2 H2A 0.9601 . ?
N1 H1B 0.8999 . ?
N2 H2B 0.8999 . ?
Cd1 Br1 2.760(4) 6 ?
Cd1 Br1 2.760(4) 2_556 ?
Cd1 Br1 2.760(4) . ?
Cd1 Br1 2.760(4) 5_556 ?
Cd1 Br2 2.786(5) . ?
Cd1 Br2 2.786(5) 5_556 ?
Cd1 Cd2 3.441(8) . ?
Cd1 Cd2 3.441(8) 1_556 ?
Cd2 Br2 2.770(5) 5_556 ?
Cd2 Br2 2.770(5) 1_554 ?
Cd2 Br1 2.773(4) . ?
Cd2 Br1 2.773(4) 5 ?
Cd2 Br1 2.773(4) 6 ?
Cd2 Br1 2.773(4) 2 ?
Cd2 Cd1 3.441(8) 1_554 ?
Br2 Cd2 2.770(5) 1_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
N1 C1 N2 106.8(19) . . ?
N1 C1 S2 6.9(11) . . ?
N2 C1 S2 113.6(16) . . ?
N1 C1 S1 113.2(15) . . ?
N2 C1 S1 6.4(11) . . ?
S2 C1 S1 120.1(12) . . ?
N1 C1 H1C 130.2 . . ?
N2 C1 H1C 123.1 . . ?
S2 C1 H1C 123.3 . . ?
S1 C1 H1C 116.6 . . ?
N1 C1 H1A 123.4 . . ?
N2 C1 H1A 129.9 . . ?
S2 C1 H1A 116.5 . . ?
S1 C1 H1A 123.4 . . ?
H1C C1 H1A 6.8 . . ?
C2 C3 N2 110.5(19) . . ?
C2 C3 S1 121.5(15) . . ?
N2 C3 S1 10.9(10) . . ?
C2 C3 H3B 124.8 . . ?
N2 C3 H3B 124.7 . . ?
S1 C3 H3B 113.7 . . ?
C2 C3 H3A 119.2 . . ?
N2 C3 H3A 130.3 . . ?
S1 C3 H3A 119.4 . . ?
H3B C3 H3A 5.6 . . ?
C3 C2 N1 107.4(18) . . ?
C3 C2 S2 118.4(16) . . ?
N1 C2 S2 11.0(10) . . ?
C3 C2 H2C 120.9 . . ?
N1 C2 H2C 131.7 . . ?
S2 C2 H2C 120.7 . . ?
C3 C2 H2A 126.6 . . ?
N1 C2 H2A 126.1 . . ?
S2 C2 H2A 115.1 . . ?
H2C C2 H2A 5.6 . . ?
C1 N1 C2 108.8(19) . . ?
C1 N1 H1B 125.6 . . ?
C2 N1 H1B 125.6 . . ?
C3 S1 C1 89.1(9) . . ?
C2 S2 C1 91.0(12) . . ?
C1 N2 C3 107(2) . . ?
C1 N2 H2B 126.6 . . ?
C3 N2 H2B 126.8 . . ?
Br1 Cd1 Br1 180.00(5) 6 2_556 ?
Br1 Cd1 Br1 86.29(18) 6 . ?
Br1 Cd1 Br1 93.71(18) 2_556 . ?
Br1 Cd1 Br1 93.71(18) 6 5_556 ?
Br1 Cd1 Br1 86.29(18) 2_556 5_556 ?
Br1 Cd1 Br1 180.00(3) . 5_556 ?
Br1 Cd1 Br2 94.81(14) 6 . ?
Br1 Cd1 Br2 85.19(14) 2_556 . ?
Br1 Cd1 Br2 94.81(14) . . ?
Br1 Cd1 Br2 85.19(14) 5_556 . ?
Br1 Cd1 Br2 85.19(14) 6 5_556 ?
Br1 Cd1 Br2 94.81(14) 2_556 5_556 ?
Br1 Cd1 Br2 85.19(14) . 5_556 ?
Br1 Cd1 Br2 94.81(14) 5_556 5_556 ?
Br2 Cd1 Br2 180.00(4) . 5_556 ?
Br1 Cd1 Cd2 51.72(9) 6 . ?
Br1 Cd1 Cd2 128.28(9) 2_556 . ?
Br1 Cd1 Cd2 51.72(9) . . ?
Br1 Cd1 Cd2 128.28(9) 5_556 . ?
Br2 Cd1 Cd2 128.48(11) . . ?
Br2 Cd1 Cd2 51.52(11) 5_556 . ?
Br1 Cd1 Cd2 128.28(9) 6 1_556 ?
Br1 Cd1 Cd2 51.72(9) 2_556 1_556 ?
Br1 Cd1 Cd2 128.28(9) . 1_556 ?
Br1 Cd1 Cd2 51.72(9) 5_556 1_556 ?
Br2 Cd1 Cd2 51.52(11) . 1_556 ?
Br2 Cd1 Cd2 128.48(11) 5_556 1_556 ?
Cd2 Cd1 Cd2 180.0 . 1_556 ?
Br2 Cd2 Br2 180.00(4) 5_556 1_554 ?
Br2 Cd2 Br1 85.25(14) 5_556 . ?
Br2 Cd2 Br1 94.75(14) 1_554 . ?
Br2 Cd2 Br1 94.75(14) 5_556 5 ?
Br2 Cd2 Br1 85.25(14) 1_554 5 ?
Br1 Cd2 Br1 180.00(8) . 5 ?
Br2 Cd2 Br1 85.25(14) 5_556 6 ?
Br2 Cd2 Br1 94.75(14) 1_554 6 ?
Br1 Cd2 Br1 85.78(18) . 6 ?
Br1 Cd2 Br1 94.22(18) 5 6 ?
Br2 Cd2 Br1 94.75(14) 5_556 2 ?
Br2 Cd2 Br1 85.25(14) 1_554 2 ?
Br1 Cd2 Br1 94.22(18) . 2 ?
Br1 Cd2 Br1 85.78(18) 5 2 ?
Br1 Cd2 Br1 180.00(6) 6 2 ?
Br2 Cd2 Cd1 51.94(10) 5_556 . ?
Br2 Cd2 Cd1 128.06(10) 1_554 . ?
Br1 Cd2 Cd1 51.37(9) . . ?
Br1 Cd2 Cd1 128.63(9) 5 . ?
Br1 Cd2 Cd1 51.37(9) 6 . ?
Br1 Cd2 Cd1 128.63(9) 2 . ?
Br2 Cd2 Cd1 128.06(10) 5_556 1_554 ?
Br2 Cd2 Cd1 51.94(10) 1_554 1_554 ?
Br1 Cd2 Cd1 128.63(9) . 1_554 ?
Br1 Cd2 Cd1 51.37(9) 5 1_554 ?
Br1 Cd2 Cd1 128.63(9) 6 1_554 ?
Br1 Cd2 Cd1 51.37(9) 2 1_554 ?
Cd1 Cd2 Cd1 180.0 . 1_554 ?
Cd2 Br2 Cd1 76.54(19) 1_556 . ?
Cd1 Br1 Cd2 76.91(17) . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         2.307
_refine_diff_density_min         -1.987
_refine_diff_density_rms         0.430
_database_code_depnum_ccdc_archive 'CCDC 1019818'
