# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 1059498'
_audit_update_record             
;
2015-09-14 deposited with the CCDC.
2016-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H12 Cd Cl2 N2 O4 S'
_chemical_formula_weight         391.54

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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Cmcm

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                   9.6557(19)
_cell_length_b                   16.827(3)
_cell_length_c                   7.3429(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1193.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    700
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             768
_exptl_absorpt_coefficient_mu    2.452
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_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  'Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4084
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.68
_diffrn_reflns_theta_max         27.48
_reflns_number_total             778
_reflns_number_gt                736
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_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)+(0.2000P)²+0.0000P] 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       0.0058(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         778
_refine_ls_number_parameters     42
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.2222
_refine_ls_wR_factor_gt          0.2152
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.010

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 0.02560(10) Uani 1 4 d S . .
N1 N 0.3731(2) 0.17164(13) 0.2500 0.0424(2) Uani 1 2 d SU . .
H1C H 0.2810 0.1719 0.2500 0.051 Uiso 1 2 d SR . .
Cl1 Cl 0.31466(6) 0.46633(4) 0.2500 0.03742(17) Uani 1 2 d S . .
S1 S 0.5000 0.67506(4) 0.2500 0.02296(16) Uani 1 4 d S . .
O2 O 0.6176(2) 0.72659(14) 0.2500 0.0763(8) Uani 1 2 d S . .
O1 O 0.53590(16) 0.62784(9) 0.0890(2) 0.02296(16) Uani 0.50 1 d P . .
C1 C 0.42061(15) 0.12996(11) 0.0837(3) 0.0423(2) Uani 1 1 d U . .
H1A H 0.3861 0.0758 0.0828 0.051 Uiso 1 1 calc R . .
H1B H 0.3861 0.1569 -0.0239 0.051 Uiso 1 1 calc R . .
C2 C 0.4219(3) 0.25582(19) 0.2500 0.0424(2) Uani 1 2 d S . .
H2A H 0.3884 0.2823 0.3531 0.051 Uiso 0.50 1 d PR . .

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 0.03763(17) 0.02335(18) 0.0158(2) -0.00072(6) 0.000 0.000
N1 0.0326(4) 0.0515(4) 0.0430(3) 0.000 0.000 -0.0030(4)
Cl1 0.0354(3) 0.0522(4) 0.0246(3) 0.000 0.000 -0.0070(3)
S1 0.0285(3) 0.0189(3) 0.0214(3) 0.000 0.000 0.000
O2 0.0252(8) 0.0850(15) 0.1187(19) 0.000 0.000 -0.0178(10)
O1 0.0285(3) 0.0189(3) 0.0214(3) 0.000 0.000 0.000
C1 0.0336(4) 0.0511(4) 0.0421(4) -0.0019(3) -0.0020(3) -0.0048(4)
C2 0.0326(4) 0.0515(4) 0.0430(3) 0.000 0.000 -0.0030(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
Cd1 O1 2.2747(16) . ?
Cd1 O1 2.2747(16) 9_665 ?
Cd1 O1 2.2747(16) 4_565 ?
Cd1 O1 2.2747(16) 12_655 ?
Cd1 Cl1 2.6256(5) 3_655 ?
Cd1 Cl1 2.6256(5) 9_665 ?
Cd1 Cl1 2.6256(5) 11_565 ?
Cd1 Cl1 2.6256(5) . ?
N1 C2 1.493(4) . ?
N1 C1 1.481(2) 10_556 ?
N1 C1 1.481(2) . ?
Cl1 Cd1 2.6256(5) 2_665 ?
S1 O2 1.428(2) . ?
S1 O2 1.428(2) 3_655 ?
S1 O1 1.4660(18) 12_655 ?
S1 O1 1.4660(18) . ?
S1 O1 1.4660(18) 10_556 ?
S1 O1 1.4660(18) 3_655 ?
O1 O1 0.693(3) 12_655 ?
C1 C1 1.533(3) 12_655 ?
C2 C2 1.509(5) 3_655 ?

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
O1 Cd1 O1 180.00(9) . 9_665 ?
O1 Cd1 O1 162.47(8) . 4_565 ?
O1 Cd1 O1 17.53(8) 9_665 4_565 ?
O1 Cd1 O1 17.53(8) . 12_655 ?
O1 Cd1 O1 162.47(8) 9_665 12_655 ?
O1 Cd1 O1 180.0 4_565 12_655 ?
O1 Cd1 Cl1 84.22(5) . 3_655 ?
O1 Cd1 Cl1 95.78(5) 9_665 3_655 ?
O1 Cd1 Cl1 83.85(5) 4_565 3_655 ?
O1 Cd1 Cl1 96.15(5) 12_655 3_655 ?
O1 Cd1 Cl1 83.85(5) . 9_665 ?
O1 Cd1 Cl1 96.15(5) 9_665 9_665 ?
O1 Cd1 Cl1 84.22(5) 4_565 9_665 ?
O1 Cd1 Cl1 95.78(5) 12_655 9_665 ?
Cl1 Cd1 Cl1 94.06(2) 3_655 9_665 ?
O1 Cd1 Cl1 95.78(5) . 11_565 ?
O1 Cd1 Cl1 84.22(5) 9_665 11_565 ?
O1 Cd1 Cl1 96.15(5) 4_565 11_565 ?
O1 Cd1 Cl1 83.85(5) 12_655 11_565 ?
Cl1 Cd1 Cl1 180.0 3_655 11_565 ?
Cl1 Cd1 Cl1 85.94(2) 9_665 11_565 ?
O1 Cd1 Cl1 96.15(5) . . ?
O1 Cd1 Cl1 83.85(5) 9_665 . ?
O1 Cd1 Cl1 95.78(5) 4_565 . ?
O1 Cd1 Cl1 84.22(5) 12_655 . ?
Cl1 Cd1 Cl1 85.94(2) 3_655 . ?
Cl1 Cd1 Cl1 180.0 9_665 . ?
Cl1 Cd1 Cl1 94.06(2) 11_565 . ?
C2 N1 C1 110.60(13) . 10_556 ?
C2 N1 C1 110.60(13) . . ?
C1 N1 C1 111.1(2) 10_556 . ?
Cd1 Cl1 Cd1 88.72(2) 2_665 . ?
O2 S1 O2 105.25(18) . 3_655 ?
O2 S1 O1 121.12(7) . 12_655 ?
O2 S1 O1 98.11(8) 3_655 12_655 ?
O2 S1 O1 98.11(8) . . ?
O2 S1 O1 121.12(7) 3_655 . ?
O1 S1 O1 27.35(12) 12_655 . ?
O2 S1 O1 98.11(8) . 10_556 ?
O2 S1 O1 121.12(7) 3_655 10_556 ?
O1 S1 O1 114.36(14) 12_655 10_556 ?
O1 S1 O1 107.50(14) . 10_556 ?
O2 S1 O1 121.12(7) . 3_655 ?
O2 S1 O1 98.11(8) 3_655 3_655 ?
O1 S1 O1 107.50(14) 12_655 3_655 ?
O1 S1 O1 114.36(14) . 3_655 ?
O1 S1 O1 27.35(12) 10_556 3_655 ?
O1 O1 S1 76.32(6) 12_655 . ?
O1 O1 Cd1 81.23(4) 12_655 . ?
S1 O1 Cd1 135.09(10) . . ?
C1 C1 N1 108.04(10) 12_655 . ?
N1 C2 C2 108.37(13) . 3_655 ?

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 H1C O2 0.89 1.83 2.635(3) 150.0 5_445

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.034
_refine_diff_density_min         -1.241
_refine_diff_density_rms         0.129
####################################################################### 
# 
# 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 1059499'
_audit_update_record             
;
2015-09-14 deposited with the CCDC.
2016-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H12 Cd Cl2 N2 O4 S'
_chemical_formula_weight         391.54

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'
Cd Cd -0.8075 1.2024 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pnma

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

_cell_length_a                   16.939(11)
_cell_length_b                   7.303(5)
_cell_length_c                   9.723(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1202.8(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    1300
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             768
_exptl_absorpt_coefficient_mu    2.432
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      193(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  'Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7092
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.40
_diffrn_reflns_theta_max         27.46
_reflns_number_total             1421
_reflns_number_gt                1347
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_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)+(0.1200P)²+0.8640P] 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       0.035(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1421
_refine_ls_number_parameters     89
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.1551
_refine_ls_wR_factor_gt          0.1492
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_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 0.0000 0.0000 0.0147(3) Uani 1 2 d S . .
Cl2 Cl 0.54084(6) 0.2500 -0.18194(10) 0.0196(3) Uani 1 2 d S . .
Cl1 Cl 0.51767(8) 0.2500 0.19212(10) 0.0215(3) Uani 1 2 d S . .
S1 S 0.32579(6) 0.2500 -0.00849(8) 0.0135(3) Uani 1 2 d S . .
O1 O 0.25823(19) 0.2500 -0.1060(3) 0.0217(7) Uani 1 2 d S . .
O2 O 0.37267(13) 0.0842(3) -0.0351(3) 0.0322(6) Uani 1 1 d . . .
O3 O 0.2949(2) 0.2500 0.1304(3) 0.0431(10) Uani 1 2 d S . .
N1 N 0.8386(2) 0.2500 0.1119(3) 0.0196(7) Uani 1 2 d S . .
H1C H 0.8467 0.2500 0.2034 0.024 Uiso 1 2 d SR . .
N2 N 0.8168(2) 0.2500 -0.1411(4) 0.0205(7) Uani 1 2 d S . .
H2C H 0.8088 0.2500 -0.2327 0.025 Uiso 1 2 d SR . .
C1 C 0.87581(18) 0.4180(4) 0.0510(3) 0.0261(7) Uani 1 1 d . . .
H1A H 0.9315 0.4184 0.0692 0.031 Uiso 1 1 d R . .
H1B H 0.8532 0.5261 0.0912 0.031 Uiso 1 1 d R . .
C4 C 0.7385(3) 0.2500 -0.0708(5) 0.0212(9) Uani 1 2 d S . .
H4A H 0.7089 0.1435 -0.0972 0.025 Uiso 0.50 1 d PR . .
C3 C 0.7512(3) 0.2500 0.0839(4) 0.0231(10) Uani 1 2 d S . .
H3A H 0.7273 0.3566 0.1239 0.028 Uiso 0.50 1 d PR . .
C2 C 0.8617(2) 0.0812(5) -0.1030(3) 0.0308(8) Uani 1 1 d . . .
H2A H 0.9112 0.0797 -0.1510 0.037 Uiso 1 1 d R . .
H2B H 0.8325 -0.0261 -0.1289 0.037 Uiso 1 1 d R . .

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 0.0141(4) 0.0126(4) 0.0175(4) -0.00040(7) -0.00001(8) 0.00081(8)
Cl2 0.0221(6) 0.0175(5) 0.0191(5) 0.000 0.0041(3) 0.000
Cl1 0.0322(6) 0.0161(5) 0.0162(5) 0.000 -0.0027(4) 0.000
S1 0.0121(6) 0.0174(6) 0.0110(6) 0.000 -0.0003(3) 0.000
O1 0.0169(14) 0.0333(15) 0.0149(14) 0.000 -0.0030(11) 0.000
O2 0.0174(11) 0.0191(11) 0.0600(14) -0.0053(11) -0.0033(11) 0.0029(8)
O3 0.038(2) 0.083(3) 0.0088(14) 0.000 0.0044(14) 0.000
N1 0.0248(17) 0.0211(16) 0.0129(16) 0.000 -0.0017(13) 0.000
N2 0.0194(16) 0.0299(18) 0.0123(15) 0.000 -0.0001(13) 0.000
C1 0.0272(15) 0.0231(14) 0.0279(17) 0.0003(12) -0.0042(13) -0.0093(11)
C4 0.0163(19) 0.031(2) 0.0159(19) 0.000 -0.0029(15) 0.000
C3 0.019(2) 0.034(2) 0.016(2) 0.000 0.0073(16) 0.000
C2 0.0312(16) 0.0324(15) 0.0289(16) -0.0108(13) -0.0011(13) 0.0120(12)

_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 O2 2.269(3) . ?
Cd1 O2 2.269(3) 5_655 ?
Cd1 Cl1 2.6291(15) 5_655 ?
Cd1 Cl1 2.6291(15) . ?
Cd1 Cl2 2.6346(14) . ?
Cd1 Cl2 2.6346(14) 5_655 ?
Cl2 Cd1 2.6346(14) 4_655 ?
Cl1 Cd1 2.6291(15) 4_655 ?
S1 O3 1.449(3) . ?
S1 O2 1.471(2) . ?
S1 O2 1.471(2) 8_565 ?
S1 O1 1.486(3) . ?
N1 C1 1.501(3) . ?
N1 C1 1.501(3) 8_565 ?
N1 C3 1.505(6) . ?
N1 H1C 0.8999 . ?
N2 C4 1.493(5) . ?
N2 C2 1.495(4) 8_565 ?
N2 C2 1.495(4) . ?
N2 H2C 0.9000 . ?
C1 C2 1.517(4) 8_565 ?
C1 H1A 0.9601 . ?
C1 H1B 0.9600 . ?
C4 C3 1.519(7) . ?
C4 H4A 0.9601 . ?
C3 H3A 0.9600 . ?
C2 C1 1.517(4) 8_565 ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cd1 O2 180.00(19) . 5_655 ?
O2 Cd1 Cl1 88.46(7) . 5_655 ?
O2 Cd1 Cl1 91.54(7) 5_655 5_655 ?
O2 Cd1 Cl1 91.54(7) . . ?
O2 Cd1 Cl1 88.46(7) 5_655 . ?
Cl1 Cd1 Cl1 180.00(3) 5_655 . ?
O2 Cd1 Cl2 87.75(8) . . ?
O2 Cd1 Cl2 92.25(8) 5_655 . ?
Cl1 Cd1 Cl2 91.95(6) 5_655 . ?
Cl1 Cd1 Cl2 88.05(6) . . ?
O2 Cd1 Cl2 92.25(8) . 5_655 ?
O2 Cd1 Cl2 87.75(8) 5_655 5_655 ?
Cl1 Cd1 Cl2 88.05(6) 5_655 5_655 ?
Cl1 Cd1 Cl2 91.95(6) . 5_655 ?
Cl2 Cd1 Cl2 180.00(5) . 5_655 ?
Cd1 Cl2 Cd1 87.73(6) 4_655 . ?
Cd1 Cl1 Cd1 87.96(6) . 4_655 ?
O3 S1 O2 111.05(13) . . ?
O3 S1 O2 111.05(13) . 8_565 ?
O2 S1 O2 110.8(2) . 8_565 ?
O3 S1 O1 108.44(19) . . ?
O2 S1 O1 107.67(12) . . ?
O2 S1 O1 107.67(12) 8_565 . ?
S1 O2 Cd1 135.23(15) . . ?
C1 N1 C1 109.6(3) . 8_565 ?
C1 N1 C3 110.0(2) . . ?
C1 N1 C3 110.0(2) 8_565 . ?
C1 N1 H1C 109.0 . . ?
C1 N1 H1C 109.0 8_565 . ?
C3 N1 H1C 109.3 . . ?
C4 N2 C2 109.8(2) . 8_565 ?
C4 N2 C2 109.8(2) . . ?
C2 N2 C2 111.1(3) 8_565 . ?
C4 N2 H2C 108.6 . . ?
C2 N2 H2C 108.7 8_565 . ?
C2 N2 H2C 108.7 . . ?
N1 C1 C2 109.0(2) . 8_565 ?
N1 C1 H1A 110.0 . . ?
C2 C1 H1A 109.7 8_565 . ?
N1 C1 H1B 110.1 . . ?
C2 C1 H1B 109.6 8_565 . ?
H1A C1 H1B 108.3 . . ?
N2 C4 C3 109.1(3) . . ?
N2 C4 H4A 109.9 . . ?
C3 C4 H4A 109.8 . . ?
N1 C3 C4 108.6(3) . . ?
N1 C3 H3A 110.0 . . ?
C4 C3 H3A 109.9 . . ?
N2 C2 C1 108.8(2) . 8_565 ?
N2 C2 H2A 109.4 . . ?
C1 C2 H2A 110.0 8_565 . ?
N2 C2 H2B 110.3 . . ?
C1 C2 H2B 110.1 8_565 . ?
H2A C2 H2B 108.2 . . ?

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 H1C O3 0.90 1.84 2.612(5) 142.6 6_656
N2 H2C O1 0.90 1.79 2.651(5) 160.0 6_655

_diffrn_measured_fraction_theta_max 0.960
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.960
_refine_diff_density_max         2.737
_refine_diff_density_min         -1.522
_refine_diff_density_rms         0.382
####################################################################### 
# 
# 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 1424279'
_audit_update_record             
;
2015-09-14 deposited with the CCDC.
2016-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H12 Br2 Cd N2 O3 S'
_chemical_formula_weight         464.46

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Cmcm

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                   9.773(5)
_cell_length_b                   17.299(10)
_cell_length_c                   7.551(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1276.6(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             880
_exptl_absorpt_coefficient_mu    8.123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5812
_exptl_absorpt_correction_T_max  1.0000
_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  'Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4577
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.35
_diffrn_reflns_theta_max         27.48
_reflns_number_total             816
_reflns_number_gt                719
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_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)+(0.1281P)²+2.7876P] 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       0.0273(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         816
_refine_ls_number_parameters     46
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1964
_refine_ls_wR_factor_gt          0.1687
_refine_ls_goodness_of_fit_ref   1.241
_refine_ls_restrained_S_all      1.241
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.006

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 0.02362(6) Uani 1 4 d S . .
N1 N 0.3742(2) 0.17991(14) 0.2500 0.0309(6) Uani 1 2 d S . .
H1C H 0.2821 0.1802 0.2500 0.037 Uiso 1 2 d SR . .
Br1 Br 0.30284(3) 0.464434(16) 0.2500 0.03157(7) Uani 1 2 d S . .
S1 S 0.5000 0.67194(4) 0.2500 0.01718(17) Uani 1 4 d S . .
O2 O 0.6178(2) 0.72269(16) 0.2500 0.0747(10) Uani 1 2 d S . .
O1 O 0.5126(10) 0.6241(2) 0.0921(5) 0.0384(5) Uani 0.25 1 d P . .
C1 C 0.4241(2) 0.13954(10) 0.0866(2) 0.0384(5) Uani 1 1 d . . .
H1A H 0.3903 0.0868 0.0845 0.046 Uiso 1 1 calc R . .
H1B H 0.3903 0.1659 -0.0180 0.046 Uiso 1 1 calc R . .
C2 C 0.4219(3) 0.25973(16) 0.2500 0.0349(7) Uani 1 2 d S . .
H2A H 0.3885 0.2862 0.3531 0.042 Uiso 0.50 1 d PR . .

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 0.03805(13) 0.01445(10) 0.01836(11) -0.00076(7) 0.000 0.000
N1 0.0183(8) 0.0392(11) 0.0351(10) 0.000 0.000 -0.0119(8)
Br1 0.03336(13) 0.03608(13) 0.02528(11) 0.000 0.000 -0.00621(10)
S1 0.0184(3) 0.0090(3) 0.0241(3) 0.000 0.000 0.000
O2 0.0263(9) 0.0584(15) 0.139(2) 0.000 0.000 -0.0166(11)
O1 0.0669(11) 0.0225(7) 0.0259(7) -0.0062(6) -0.0066(9) -0.0124(8)
C1 0.0669(11) 0.0225(7) 0.0259(7) -0.0062(6) -0.0066(9) -0.0124(8)
C2 0.0329(13) 0.0245(11) 0.0474(13) 0.000 0.000 0.0109(10)

_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 O1 2.260(4) 9_665 ?
Cd1 O1 2.260(4) 4_565 ?
Cd1 O1 2.260(4) . ?
Cd1 O1 2.260(4) 12_655 ?
Cd1 Br1 2.7667(11) 11_565 ?
Cd1 Br1 2.7667(11) 3_655 ?
Cd1 Br1 2.7667(11) . ?
Cd1 Br1 2.7667(11) 9_665 ?
N1 C2 1.457(4) . ?
N1 C1 1.500(2) 10_556 ?
N1 C1 1.500(2) . ?
Br1 Cd1 2.7667(11) 2_665 ?
S1 O2 1.448(3) . ?
S1 O2 1.448(3) 3_655 ?
S1 O1 1.457(4) 12_655 ?
S1 O1 1.457(4) 3_655 ?
S1 O1 1.457(4) 10_556 ?
S1 O1 1.457(4) . ?
O1 O1 0.25(2) 12_655 ?
C1 C1 1.484(4) 12_655 ?
C2 C2 1.526(6) 3_655 ?

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
O1 Cd1 O1 6.2(5) 9_665 4_565 ?
O1 Cd1 O1 180.00(19) 9_665 . ?
O1 Cd1 O1 173.8(5) 4_565 . ?
O1 Cd1 O1 173.8(5) 9_665 12_655 ?
O1 Cd1 O1 180.00(18) 4_565 12_655 ?
O1 Cd1 O1 6.2(5) . 12_655 ?
O1 Cd1 Br1 87.91(19) 9_665 11_565 ?
O1 Cd1 Br1 92.25(19) 4_565 11_565 ?
O1 Cd1 Br1 92.09(19) . 11_565 ?
O1 Cd1 Br1 87.75(19) 12_655 11_565 ?
O1 Cd1 Br1 92.10(19) 9_665 3_655 ?
O1 Cd1 Br1 87.75(19) 4_565 3_655 ?
O1 Cd1 Br1 87.90(19) . 3_655 ?
O1 Cd1 Br1 92.25(19) 12_655 3_655 ?
Br1 Cd1 Br1 180.0 11_565 3_655 ?
O1 Cd1 Br1 87.75(19) 9_665 . ?
O1 Cd1 Br1 92.10(19) 4_565 . ?
O1 Cd1 Br1 92.25(19) . . ?
O1 Cd1 Br1 87.90(19) 12_655 . ?
Br1 Cd1 Br1 91.71(4) 11_565 . ?
Br1 Cd1 Br1 88.29(4) 3_655 . ?
O1 Cd1 Br1 92.25(19) 9_665 9_665 ?
O1 Cd1 Br1 87.90(19) 4_565 9_665 ?
O1 Cd1 Br1 87.75(19) . 9_665 ?
O1 Cd1 Br1 92.09(19) 12_655 9_665 ?
Br1 Cd1 Br1 88.29(4) 11_565 9_665 ?
Br1 Cd1 Br1 91.71(4) 3_655 9_665 ?
Br1 Cd1 Br1 180.000(11) . 9_665 ?
C2 N1 C1 109.70(13) . 10_556 ?
C2 N1 C1 109.70(13) . . ?
C1 N1 C1 110.8(2) 10_556 . ?
Cd1 Br1 Cd1 86.04(4) 2_665 . ?
O2 S1 O2 105.3(2) . 3_655 ?
O2 S1 O1 114.3(3) . 12_655 ?
O2 S1 O1 106.1(3) 3_655 12_655 ?
O2 S1 O1 114.3(3) . 3_655 ?
O2 S1 O1 106.1(3) 3_655 3_655 ?
O1 S1 O1 109.9(3) 12_655 3_655 ?
O2 S1 O1 106.1(3) . 10_556 ?
O2 S1 O1 114.3(3) 3_655 10_556 ?
O1 S1 O1 110.7(3) 12_655 10_556 ?
O1 S1 O1 9.7(8) 3_655 10_556 ?
O2 S1 O1 106.1(3) . . ?
O2 S1 O1 114.3(3) 3_655 . ?
O1 S1 O1 9.7(8) 12_655 . ?
O1 S1 O1 110.7(3) 3_655 . ?
O1 S1 O1 109.9(3) 10_556 . ?
O1 O1 S1 85.2(4) 12_655 . ?
O1 O1 Cd1 86.9(2) 12_655 . ?
S1 O1 Cd1 141.9(3) . . ?
C1 C1 N1 108.98(11) 12_655 . ?
N1 C2 C2 108.68(13) . 3_655 ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         2.503
_refine_diff_density_min         -1.843
_refine_diff_density_rms         0.556
####################################################################### 
# 
# 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 1424280'
_audit_update_record             
;
2015-09-14 deposited with the CCDC.
2016-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H12 Br2 Cd N2 O4 S'
_chemical_formula_weight         480.46

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Cmcm

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

_cell_length_a                   9.752(7)
_cell_length_b                   17.244(12)
_cell_length_c                   7.521(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1264.8(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             912
_exptl_absorpt_coefficient_mu    8.210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2005)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(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  'Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4479
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.59
_diffrn_reflns_theta_max         27.44
_reflns_number_total             804
_reflns_number_gt                711
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_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)+(0.1000P)²+0.0000P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         804
_refine_ls_number_parameters     40
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0838
_refine_ls_wR_factor_ref         0.2546
_refine_ls_wR_factor_gt          0.2475
_refine_ls_goodness_of_fit_ref   1.973
_refine_ls_restrained_S_all      1.954
_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 0.0000 0.5000 0.5000 0.0139(5) Uani 1 4 d S . .
Br1 Br 0.19687(16) 0.46467(11) 0.2500 0.0263(6) Uani 1 2 d S . .
S1 S 0.0000 0.3277(3) 0.7500 0.0209(8) Uani 1 4 d SU . .
O1 O 0.0000 0.3750(6) 0.5888(15) 0.0209(8) Uani 1 2 d SU . .
O2 O 0.1157(12) 0.2760(6) 0.7500 0.0209(8) Uani 1 2 d SU . .
N1 N 0.6242(15) 0.6804(9) 0.2500 0.029(3) Uani 1 2 d S . .
H1C H 0.7186 0.6807 0.2500 0.034 Uiso 1 2 calc SR . .
C1 C 0.5792(14) 0.6390(8) 0.0916(19) 0.041(3) Uani 1 1 d . . .
H1A H 0.6130 0.5868 0.0910 0.049 Uiso 1 1 d R . .
H1B H 0.6130 0.6650 -0.0125 0.049 Uiso 1 1 d R . .
C3 C 0.5777(15) 0.7610(9) 0.2500 0.017(3) Uani 1 2 d S . .
H3A H 0.6115 0.7874 0.1465 0.021 Uiso 0.50 1 d PR . .

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 0.0245(10) 0.0065(8) 0.0107(8) 0.0011(5) 0.000 0.000
Br1 0.0232(10) 0.0390(11) 0.0166(9) 0.000 0.000 0.0124(7)
S1 0.0286(15) 0.0098(14) 0.0244(15) 0.000 0.000 0.000
O1 0.0286(15) 0.0098(14) 0.0244(15) 0.000 0.000 0.000
O2 0.0286(15) 0.0098(14) 0.0244(15) 0.000 0.000 0.000
N1 0.023(7) 0.034(9) 0.028(7) 0.000 0.000 0.014(6)
C1 0.067(9) 0.024(6) 0.031(7) -0.011(5) 0.006(7) 0.018(6)
C3 0.012(8) 0.016(7) 0.023(7) 0.000 0.000 0.001(5)

_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 O1 2.257(11) 9_566 ?
Cd1 O1 2.257(11) . ?
Cd1 Br1 2.7555(17) 11 ?
Cd1 Br1 2.7555(17) 3_566 ?
Cd1 Br1 2.7555(17) . ?
Cd1 Br1 2.7555(17) 9_566 ?
Br1 Cd1 2.7555(17) 2_564 ?
S1 O2 1.438(12) 11 ?
S1 O2 1.438(12) . ?
S1 O1 1.460(11) 10_557 ?
S1 O1 1.460(11) . ?
N1 C1 1.456(16) . ?
N1 C1 1.456(16) 10_556 ?
N1 C3 1.46(2) . ?
N1 H1C 0.9200 . ?
C1 C1 1.55(3) 11_655 ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C3 C3 1.52(3) 11_655 ?
C3 H3A 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O1 180.00(16) 9_566 . ?
O1 Cd1 Br1 90.5(2) 9_566 11 ?
O1 Cd1 Br1 89.5(2) . 11 ?
O1 Cd1 Br1 89.5(2) 9_566 3_566 ?
O1 Cd1 Br1 90.5(2) . 3_566 ?
Br1 Cd1 Br1 180.0 11 3_566 ?
O1 Cd1 Br1 90.5(2) 9_566 . ?
O1 Cd1 Br1 89.5(2) . . ?
Br1 Cd1 Br1 88.33(7) 11 . ?
Br1 Cd1 Br1 91.67(7) 3_566 . ?
O1 Cd1 Br1 89.5(2) 9_566 9_566 ?
O1 Cd1 Br1 90.5(2) . 9_566 ?
Br1 Cd1 Br1 91.67(7) 11 9_566 ?
Br1 Cd1 Br1 88.33(7) 3_566 9_566 ?
Br1 Cd1 Br1 180.0 . 9_566 ?
Cd1 Br1 Cd1 86.06(7) 2_564 . ?
O2 S1 O2 103.4(9) 11 . ?
O2 S1 O1 110.2(3) 11 10_557 ?
O2 S1 O1 110.2(3) . 10_557 ?
O2 S1 O1 110.2(3) 11 . ?
O2 S1 O1 110.2(3) . . ?
O1 S1 O1 112.2(9) 10_557 . ?
S1 O1 Cd1 141.1(7) . . ?
C1 N1 C1 109.8(17) . 10_556 ?
C1 N1 C3 111.8(9) . . ?
C1 N1 C3 111.8(9) 10_556 . ?
C1 N1 H1C 107.7 . . ?
C1 N1 H1C 107.7 10_556 . ?
C3 N1 H1C 107.7 . . ?
N1 C1 C1 107.5(8) . 11_655 ?
N1 C1 H1A 111.1 . . ?
C1 C1 H1A 110.1 11_655 . ?
N1 C1 H1B 109.7 . . ?
C1 C1 H1B 110.1 11_655 . ?
H1A C1 H1B 108.4 . . ?
N1 C3 C3 108.1(8) . 11_655 ?
N1 C3 H3A 110.1 . . ?
C3 C3 H3A 110.1 11_655 . ?

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 H1C O2 0.92 1.78 2.64(2) 155.5 9_666

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        27.44
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         1.358
_refine_diff_density_min         -1.084
_refine_diff_density_rms         0.423
