# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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 1034206'
_audit_update_record             
;
2015-01-19 deposited with the CCDC.
2015-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H10 Cd Cl2 N6 S2'
_chemical_formula_weight         485.71

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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2/c

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

_cell_length_a                   14.1335(9)
_cell_length_b                   3.9687(3)
_cell_length_c                   17.0383(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.486(4)
_cell_angle_gamma                90.00
_cell_volume                     847.83(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.5446
_cell_measurement_theta_max      24.9987

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             476
_exptl_absorpt_coefficient_mu    1.855
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_process_details   SADABS

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            4465
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_unetI_sigmaI/netI 0.0150
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         25.02
_reflns_number_total             1489
_reflns_number_gt                1436
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMAR'
_computing_cell_refinement       'Bruker SMAR'
_computing_data_reduction        'Bruker SMAR'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0306P)²+0.4193P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1489
_refine_ls_number_parameters     105
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0192
_refine_ls_wR_factor_ref         0.0553
_refine_ls_wR_factor_gt          0.0546
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_restrained_S_all      1.171
_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 0.55263(6) 0.2500 0.02900(10) Uani 1 2 d S . .
Cl1 Cl 0.49152(5) 0.07072(14) 0.13697(4) 0.03266(15) Uani 1 1 d . . .
S1 S 0.11735(5) 0.86590(17) 0.10563(4) 0.03436(15) Uani 1 1 d . . .
N1 N 0.32427(17) 0.6072(6) 0.19055(15) 0.0408(5) Uani 1 1 d . . .
N2 N 0.29509(18) 0.6040(6) 0.47343(14) 0.0419(5) Uani 1 1 d . . .
H2A H 0.3468 0.6923 0.5193 0.050 Uiso 1 1 calc R . .
N3 N 0.05212(15) 0.1715(6) 0.25613(13) 0.0365(5) Uani 1 1 d . . .
C1 C 0.1965(2) 0.6103(6) 0.46589(16) 0.0370(6) Uani 1 1 d . . .
H1A H 0.1851 0.7122 0.5099 0.044 Uiso 1 1 calc R . .
C2 C 0.1131(2) 0.4704(6) 0.39504(15) 0.0320(5) Uani 1 1 d . . .
H2B H 0.0450 0.4740 0.3906 0.038 Uiso 1 1 calc R . .
C3 C 0.13110(17) 0.3196(6) 0.32827(14) 0.0273(5) Uani 1 1 d . . .
C4 C 0.23573(19) 0.3185(7) 0.33829(16) 0.0350(5) Uani 1 1 d . . .
H4A H 0.2501 0.2197 0.2955 0.042 Uiso 1 1 calc R . .
C5 C 0.3151(2) 0.4624(7) 0.41070(19) 0.0430(6) Uani 1 1 d . . .
H5A H 0.3841 0.4636 0.4173 0.052 Uiso 1 1 calc R . .
C6 C 0.23896(17) 0.7165(6) 0.15686(14) 0.0280(5) Uani 1 1 d . . .


_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 N1 2.218(2) 2_655 ?
Cd1 N1 2.218(2) . ?
Cd1 Cl1 2.6773(6) . ?
Cd1 Cl1 2.6773(6) 2_655 ?
Cd1 Cl1 2.7817(6) 1_565 ?
Cd1 Cl1 2.7817(6) 2_665 ?
Cl1 Cd1 2.7817(6) 1_545 ?
S1 C6 1.638(2) . ?
N1 C6 1.154(3) . ?
N2 C1 1.339(4) . ?
N2 C5 1.348(4) . ?
N2 H2A 0.8600 . ?
N3 C3 1.355(3) . ?
N3 N3 1.389(4) 2 ?
C1 C2 1.357(4) . ?
C1 H1A 0.9300 . ?
C2 C3 1.409(3) . ?
C2 H2B 0.9300 . ?
C3 C4 1.408(3) . ?
C4 C5 1.352(4) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?

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 Cd1 N1 168.80(12) 2_655 . ?
N1 Cd1 Cl1 93.85(6) 2_655 . ?
N1 Cd1 Cl1 94.15(6) . . ?
N1 Cd1 Cl1 94.15(6) 2_655 2_655 ?
N1 Cd1 Cl1 93.85(6) . 2_655 ?
Cl1 Cd1 Cl1 88.82(2) . 2_655 ?
N1 Cd1 Cl1 85.72(6) 2_655 1_565 ?
N1 Cd1 Cl1 86.00(6) . 1_565 ?
Cl1 Cd1 Cl1 93.250(18) . 1_565 ?
Cl1 Cd1 Cl1 177.930(17) 2_655 1_565 ?
N1 Cd1 Cl1 86.00(6) 2_655 2_665 ?
N1 Cd1 Cl1 85.72(6) . 2_665 ?
Cl1 Cd1 Cl1 177.930(17) . 2_665 ?
Cl1 Cd1 Cl1 93.250(18) 2_655 2_665 ?
Cl1 Cd1 Cl1 84.68(2) 1_565 2_665 ?
Cd1 Cl1 Cd1 93.250(18) . 1_545 ?
C6 N1 Cd1 163.0(2) . . ?
C1 N2 C5 121.4(2) . . ?
C1 N2 H2A 119.3 . . ?
C5 N2 H2A 119.3 . . ?
C3 N3 N3 120.6(2) . 2 ?
N2 C1 C2 121.1(2) . . ?
N2 C1 H1A 119.5 . . ?
C2 C1 H1A 119.5 . . ?
C1 C2 C3 119.0(2) . . ?
C1 C2 H2B 120.5 . . ?
C3 C2 H2B 120.5 . . ?
N3 C3 C4 119.2(2) . . ?
N3 C3 C2 122.5(2) . . ?
C4 C3 C2 118.3(2) . . ?
C5 C4 C3 119.4(2) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
N2 C5 C4 120.7(2) . . ?
N2 C5 H5A 119.6 . . ?
C4 C5 H5A 119.6 . . ?
N1 C6 S1 177.9(2) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.073
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1034207'
_audit_update_record             
;
2015-01-19 deposited with the CCDC.
2015-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H7 Cd N5 S3'
_chemical_formula_weight         381.77

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'
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   Pnma

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

_cell_length_a                   10.450(2)
_cell_length_b                   9.5557(19)
_cell_length_c                   13.278(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1325.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      27.475

_exptl_crystal_description       NEEDLE
_exptl_crystal_colour            coloeless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             744
_exptl_absorpt_coefficient_mu    2.103
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_process_details   Process-auto

_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 RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            11969
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         27.48
_reflns_number_total             1611
_reflns_number_gt                1410
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       Process-auto
_computing_cell_refinement       Process-auto
_computing_data_reduction        Process-auto
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0440P)²+0.1648P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1611
_refine_ls_number_parameters     88
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.0794
_refine_ls_wR_factor_gt          0.0778
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.112
_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
Cd1 Cd 1.42268(2) 0.2500 0.29923(2) 0.03596(13) Uani 1 2 d S . .
S2 S 1.56525(6) 0.45567(9) 0.38623(6) 0.0478(2) Uani 1 1 d . . .
S1 S 1.26766(9) 0.2500 0.46178(7) 0.0403(2) Uani 1 2 d S . .
C1 C 1.1360(3) 0.2500 0.3928(3) 0.0321(7) Uani 1 2 d S . .
C2 C 1.6976(2) 0.4350(3) 0.3204(2) 0.0355(5) Uani 1 1 d . . .
C3 C 1.4989(4) 0.2500 -0.1539(3) 0.0433(9) Uani 1 2 d S . .
C4 C 1.4425(3) 0.3756(3) -0.1213(3) 0.0535(8) Uani 1 1 d . . .
H4B H 1.4786 0.4610 -0.1391 0.064 Uiso 1 1 calc R . .
C5 C 1.3356(4) 0.3721(3) -0.0639(3) 0.0624(9) Uani 1 1 d . . .
H5A H 1.2986 0.4555 -0.0425 0.075 Uiso 1 1 calc R . .
N1 N 1.0435(3) 0.2500 0.3452(3) 0.0411(8) Uani 1 2 d S . .
N2 N 1.7917(2) 0.4223(3) 0.27630(19) 0.0471(6) Uani 1 1 d . . .
N3 N 1.6044(4) 0.2500 -0.2128(3) 0.0596(11) Uani 1 2 d S . .
N4 N 1.2825(4) 0.2500 -0.0377(3) 0.0614(11) Uani 1 2 d S . .
H4A H 1.2127 0.2500 -0.0033 0.074 Uiso 1 2 calc SR . .


_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 N1 2.296(3) 6_656 ?
Cd1 N2 2.364(2) 4_455 ?
Cd1 N2 2.364(2) 6_556 ?
Cd1 S1 2.6986(11) . ?
Cd1 S2 2.7233(8) . ?
Cd1 S2 2.7233(8) 7_565 ?
S2 C2 1.648(3) . ?
S1 C1 1.652(4) . ?
C1 N1 1.155(5) . ?
C2 N2 1.151(3) . ?
C3 N3 1.352(6) . ?
C3 C4 1.406(4) 7_565 ?
C3 C4 1.406(4) . ?
C4 C5 1.352(4) . ?
C5 N4 1.339(4) . ?
N1 Cd1 2.296(3) 6_556 ?
N2 Cd1 2.364(2) 6_656 ?
N4 C5 1.339(4) 7_565 ?

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 Cd1 N2 87.94(8) 6_656 4_455 ?
N1 Cd1 N2 87.94(8) 6_656 6_556 ?
N2 Cd1 N2 88.28(13) 4_455 6_556 ?
N1 Cd1 S1 176.48(8) 6_656 . ?
N2 Cd1 S1 89.53(6) 4_455 . ?
N2 Cd1 S1 89.53(6) 6_556 . ?
N1 Cd1 S2 93.06(6) 6_656 . ?
N2 Cd1 S2 177.68(6) 4_455 . ?
N2 Cd1 S2 89.66(7) 6_556 . ?
S1 Cd1 S2 89.38(2) . . ?
N1 Cd1 S2 93.06(6) 6_656 7_565 ?
N2 Cd1 S2 89.66(7) 4_455 7_565 ?
N2 Cd1 S2 177.68(6) 6_556 7_565 ?
S1 Cd1 S2 89.38(2) . 7_565 ?
S2 Cd1 S2 92.39(4) . 7_565 ?
C2 S2 Cd1 98.50(10) . . ?
C1 S1 Cd1 93.24(12) . . ?
N1 C1 S1 179.5(3) . . ?
N2 C2 S2 178.3(3) . . ?
N3 C3 C4 121.37(19) . 7_565 ?
N3 C3 C4 121.37(19) . . ?
C4 C3 C4 117.2(4) 7_565 . ?
C5 C4 C3 119.9(3) . . ?
N4 C5 C4 120.7(3) . . ?
C1 N1 Cd1 156.6(3) . 6_556 ?
C2 N2 Cd1 141.6(2) . 6_656 ?
C5 N4 C5 121.4(4) . 7_565 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.200
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.151
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1034208'
_audit_update_record             
;
2015-01-19 deposited with the CCDC.
2015-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H24 Cd Cl2 N4 S2'
_chemical_formula_weight         447.75

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.9343(12)
_cell_length_b                   8.7361(17)
_cell_length_c                   10.178(2)
_cell_angle_alpha                107.00(3)
_cell_angle_beta                 105.40(3)
_cell_angle_gamma                101.23(3)
_cell_volume                     464.76(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      3.625
_cell_measurement_theta_max      27.54

_exptl_crystal_description       NEEDLE
_exptl_crystal_colour            COLORLESS
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             226
_exptl_absorpt_coefficient_mu    1.680
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_process_details   Process-auto

_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 RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            4603
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.63
_diffrn_reflns_theta_max         27.48
_reflns_number_total             2120
_reflns_number_gt                2009
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       Process-auto
_computing_cell_refinement       Process-auto
_computing_data_reduction        Process-auto
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0452P)²+0.2500P] 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         2120
_refine_ls_number_parameters     100
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0882
_refine_ls_wR_factor_gt          0.0806
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_restrained_S_all      1.187
_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 0.03096(12) Uani 1 2 d S . .
Cl1 Cl 0.64345(13) 0.77769(9) -0.05182(9) 0.03812(18) Uani 1 1 d . . .
S1 S 0.59715(14) 0.31059(11) -0.23001(10) 0.0451(2) Uani 1 1 d . . .
N2 N 1.1028(5) 0.8297(4) -0.1650(3) 0.0385(6) Uani 1 1 d . . .
C1 C 0.8942(5) 0.3934(4) -0.1808(3) 0.0318(6) Uani 1 1 d . . .
C2 C 0.9998(5) 0.8100(4) -0.3239(3) 0.0357(6) Uani 1 1 d . . .
C5 C 1.2114(7) 0.8260(5) -0.3809(5) 0.0516(8) Uani 1 1 d . . .
H5A H 1.3256 0.9359 -0.3281 0.077 Uiso 1 1 calc R . .
H5B H 1.1507 0.8086 -0.4831 0.077 Uiso 1 1 calc R . .
H5C H 1.2919 0.7435 -0.3678 0.077 Uiso 1 1 calc R . .
C4 C 0.8141(7) 0.6392(4) -0.4036(4) 0.0505(8) Uani 1 1 d . . .
H4A H 0.6832 0.6335 -0.3648 0.076 Uiso 1 1 calc R . .
H4B H 0.8910 0.5550 -0.3909 0.076 Uiso 1 1 calc R . .
H4C H 0.7500 0.6206 -0.5059 0.076 Uiso 1 1 calc R . .
C3 C 0.8813(7) 0.9481(5) -0.3266(5) 0.0544(9) Uani 1 1 d . . .
H3A H 0.7488 0.9333 -0.2896 0.082 Uiso 1 1 calc R . .
H3B H 0.8197 0.9439 -0.4252 0.082 Uiso 1 1 calc R . .
H3C H 1.0002 1.0548 -0.2665 0.082 Uiso 1 1 calc R . .
N1 N 1.1011(5) 0.4495(4) -0.1512(3) 0.0431(6) Uani 1 1 d . . .
H03 H 1.173(8) 0.770(6) -0.158(5) 0.048(12) Uiso 1 1 d . . .
H02 H 0.992(7) 0.816(5) -0.127(4) 0.038(9) Uiso 1 1 d . . .
H01 H 1.182(10) 0.936(7) -0.114(6) 0.075(16) Uiso 1 1 d . . .


_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 N1 2.330(3) 2_765 ?
Cd1 N1 2.330(3) 1_455 ?
Cd1 Cl1 2.6590(9) 2_665 ?
Cd1 Cl1 2.6590(10) . ?
Cd1 S1 2.7155(12) 2_665 ?
Cd1 S1 2.7155(12) . ?
S1 C1 1.645(3) . ?
N2 C2 1.513(4) . ?
C1 N1 1.150(4) . ?
C2 C4 1.508(4) . ?
C2 C3 1.514(4) . ?
C2 C5 1.517(5) . ?
N1 Cd1 2.330(3) 1_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
N1 Cd1 N1 180.0 2_765 1_455 ?
N1 Cd1 Cl1 90.39(8) 2_765 2_665 ?
N1 Cd1 Cl1 89.61(8) 1_455 2_665 ?
N1 Cd1 Cl1 89.61(8) 2_765 . ?
N1 Cd1 Cl1 90.39(8) 1_455 . ?
Cl1 Cd1 Cl1 180.0 2_665 . ?
N1 Cd1 S1 90.25(8) 2_765 2_665 ?
N1 Cd1 S1 89.75(8) 1_455 2_665 ?
Cl1 Cd1 S1 92.15(4) 2_665 2_665 ?
Cl1 Cd1 S1 87.85(4) . 2_665 ?
N1 Cd1 S1 89.75(8) 2_765 . ?
N1 Cd1 S1 90.25(8) 1_455 . ?
Cl1 Cd1 S1 87.85(4) 2_665 . ?
Cl1 Cd1 S1 92.15(4) . . ?
S1 Cd1 S1 180.00(3) 2_665 . ?
C1 S1 Cd1 101.51(11) . . ?
N1 C1 S1 177.8(3) . . ?
C4 C2 N2 107.3(3) . . ?
C4 C2 C3 111.4(3) . . ?
N2 C2 C3 106.5(3) . . ?
C4 C2 C5 111.7(3) . . ?
N2 C2 C5 107.5(3) . . ?
C3 C2 C5 112.2(3) . . ?
C1 N1 Cd1 149.4(3) . 1_655 ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.337
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.125
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 1034210'
_audit_update_record             
;
2015-01-19 deposited with the CCDC.
2015-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H46 Cd2 N6 O4 S4'
_chemical_formula_weight         835.71

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'
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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pna2(1)

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

_cell_length_a                   17.0284(14)
_cell_length_b                   13.2610(8)
_cell_length_c                   17.1968(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3883.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.8426
_cell_measurement_theta_max      25.0201

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1696
_exptl_absorpt_coefficient_mu    1.343
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8038
_exptl_absorpt_correction_T_max  0.8447
_exptl_absorpt_process_details   SADABS

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            21075
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         25.06
_reflns_number_total             6866
_reflns_number_gt                6102
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMAR'
_computing_cell_refinement       'Bruker SMAR'
_computing_data_reduction        'Bruker SMAR'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0236P)²+5.1608P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00494(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_number_reflns         6866
_refine_ls_number_parameters     368
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.0805
_refine_ls_wR_factor_gt          0.0740
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.095
_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
Cd1 Cd -0.78165(3) 0.06321(3) -0.56197(3) 0.05514(13) Uani 1 1 d . . .
Cd2 Cd -0.72180(2) -0.07512(3) -0.24555(3) 0.05022(12) Uani 1 1 d . . .
O1 O -0.6399(2) 0.0662(2) -0.2060(3) 0.0589(11) Uani 1 1 d . . .
O2 O -0.5923(3) -0.0860(3) -0.2011(3) 0.0617(11) Uani 1 1 d . . .
O3 O -0.9114(3) 0.0597(3) -0.6101(4) 0.0729(14) Uani 1 1 d . . .
O4 O -0.8558(3) -0.0868(3) -0.5963(3) 0.0630(11) Uani 1 1 d . . .
N1 N -0.7712(4) 0.2310(4) -0.5601(4) 0.086(2) Uani 1 1 d . . .
N2 N -0.6723(4) -0.0684(5) -0.3693(5) 0.0764(19) Uani 1 1 d . . .
N3 N -0.7511(4) 0.2604(3) -0.7520(4) 0.0702(14) Uani 1 1 d . . .
N4 N -0.8298(4) 0.0566(5) -0.4377(4) 0.0727(18) Uani 1 1 d . . .
N5 N -0.9848(2) 0.2362(4) -0.6613(3) 0.0604(11) Uani 1 1 d D . .
H5A H -0.9514 0.1871 -0.6465 0.091 Uiso 1 1 calc R . .
H5B H -0.9568 0.2934 -0.6663 0.091 Uiso 1 1 calc R . .
N6 N -0.7958(3) -0.2752(3) -0.6169(3) 0.0663(12) Uani 1 1 d . . .
H6A H -0.8272 -0.2206 -0.6158 0.099 Uiso 1 1 calc R . .
H6B H -0.8222 -0.3244 -0.6417 0.099 Uiso 1 1 calc R . .
C1 C -0.7526(4) 0.3115(4) -0.5746(4) 0.0588(16) Uani 1 1 d . . .
C2 C -0.6645(3) -0.0513(5) -0.4344(4) 0.0524(14) Uani 1 1 d . . .
C3 C -0.7384(3) 0.1782(4) -0.7354(4) 0.0498(13) Uani 1 1 d . . .
C4 C -0.8371(3) 0.0411(5) -0.3741(5) 0.0561(16) Uani 1 1 d . . .
C5 C -0.9144(4) -0.0349(5) -0.6148(4) 0.0643(16) Uani 1 1 d . . .
C6 C -0.9866(5) -0.0880(8) -0.6450(7) 0.133(5) Uani 1 1 d . . .
H6C H -1.0063 -0.0528 -0.6897 0.200 Uiso 1 1 calc R . .
H6D H -1.0262 -0.0891 -0.6053 0.200 Uiso 1 1 calc R . .
H6E H -0.9733 -0.1559 -0.6593 0.200 Uiso 1 1 calc R . .
C7 C -0.5843(3) 0.0083(4) -0.1950(4) 0.0525(14) Uani 1 1 d . . .
C8 C -0.5043(4) 0.0499(6) -0.1742(6) 0.087(2) Uani 1 1 d . . .
H8A H -0.4646 0.0141 -0.2026 0.131 Uiso 1 1 calc R . .
H8B H -0.4954 0.0419 -0.1195 0.131 Uiso 1 1 calc R . .
H8C H -0.5022 0.1202 -0.1875 0.131 Uiso 1 1 calc R . .
C9 C -1.0313(11) 0.2532(16) -0.3747(7) 0.287(10) Uani 1 1 d DU . .
H9A H -0.9904 0.3018 -0.3662 0.344 Uiso 1 1 calc R . .
H9B H -1.0115 0.1868 -0.3646 0.344 Uiso 1 1 calc R . .
H9C H -1.0744 0.2670 -0.3403 0.344 Uiso 1 1 calc R . .
C10 C -1.0593(6) 0.2597(10) -0.4584(5) 0.159(5) Uani 1 1 d D . .
H10A H -1.0892 0.1992 -0.4696 0.191 Uiso 1 1 calc R . .
H10B H -1.0951 0.3163 -0.4624 0.191 Uiso 1 1 calc R . .
C11 C -1.0032(5) 0.2702(7) -0.5150(4) 0.109(3) Uani 1 1 d D . .
H11A H -0.9611 0.2221 -0.5064 0.131 Uiso 1 1 calc R . .
H11B H -0.9810 0.3375 -0.5131 0.131 Uiso 1 1 calc R . .
C12 C -1.0434(4) 0.2504(5) -0.6000(4) 0.084(2) Uani 1 1 d D . .
H12A H -1.0766 0.1911 -0.5971 0.101 Uiso 1 1 calc R . .
H12B H -1.0765 0.3075 -0.6132 0.101 Uiso 1 1 calc R . .
C13 C -1.0183(4) 0.2095(5) -0.7375(3) 0.088(2) Uani 1 1 d D . .
H13A H -1.0495 0.2652 -0.7570 0.106 Uiso 1 1 calc R . .
H13B H -1.0523 0.1512 -0.7321 0.106 Uiso 1 1 calc R . .
C14 C -0.9537(5) 0.1865(8) -0.7932(4) 0.120(3) Uani 1 1 d D . .
H14A H -0.9269 0.2491 -0.8051 0.144 Uiso 1 1 calc R . .
H14B H -0.9162 0.1432 -0.7669 0.144 Uiso 1 1 calc R . .
C15 C -0.9752(8) 0.1374(11) -0.8681(5) 0.176(5) Uani 1 1 d DU . .
H15A H -1.0021 0.0744 -0.8576 0.211 Uiso 1 1 calc R . .
H15B H -1.0109 0.1808 -0.8966 0.211 Uiso 1 1 calc R . .
C16 C -0.9051(10) 0.1175(13) -0.9159(10) 0.221(7) Uani 1 1 d U . .
H16A H -0.9209 0.1036 -0.9684 0.332 Uiso 1 1 calc R . .
H16B H -0.8775 0.0603 -0.8953 0.332 Uiso 1 1 calc R . .
H16C H -0.8714 0.1754 -0.9152 0.332 Uiso 1 1 calc R . .
C17 C -0.7059(7) -0.1608(7) -0.8766(5) 0.131(4) Uani 1 1 d . . .
H17A H -0.6603 -0.1580 -0.9093 0.196 Uiso 1 1 calc R . .
H17B H -0.7312 -0.0962 -0.8761 0.196 Uiso 1 1 calc R . .
H17C H -0.7417 -0.2106 -0.8963 0.196 Uiso 1 1 calc R . .
C18 C -0.6818(4) -0.1887(5) -0.7953(5) 0.090(2) Uani 1 1 d . . .
H18A H -0.6441 -0.2434 -0.7976 0.108 Uiso 1 1 calc R . .
H18B H -0.6561 -0.1313 -0.7713 0.108 Uiso 1 1 calc R . .
C19 C -0.7489(4) -0.2199(5) -0.7462(5) 0.0771(17) Uani 1 1 d . . .
H19A H -0.7751 -0.2765 -0.7708 0.093 Uiso 1 1 calc R . .
H19B H -0.7862 -0.1648 -0.7435 0.093 Uiso 1 1 calc R . .
C20 C -0.7257(3) -0.2500(6) -0.6636(5) 0.0710(16) Uani 1 1 d . . .
H20A H -0.6908 -0.3078 -0.6655 0.085 Uiso 1 1 calc R . .
H20B H -0.6976 -0.1948 -0.6392 0.085 Uiso 1 1 calc R . .
C21 C -0.7826(5) -0.3072(5) -0.5382(4) 0.085(2) Uani 1 1 d . . .
H21A H -0.7633 -0.2510 -0.5075 0.102 Uiso 1 1 calc R . .
H21B H -0.7432 -0.3601 -0.5373 0.102 Uiso 1 1 calc R . .
C22 C -0.8628(6) -0.3483(8) -0.5019(5) 0.125(3) Uani 1 1 d . . .
H22A H -0.9020 -0.2956 -0.5060 0.150 Uiso 1 1 calc R . .
H22B H -0.8807 -0.4047 -0.5331 0.150 Uiso 1 1 calc R . .
C23 C -0.8591(7) -0.3784(10) -0.4272(7) 0.152(3) Uani 1 1 d U . .
H23A H -0.8464 -0.3207 -0.3948 0.182 Uiso 1 1 calc R . .
H23B H -0.8170 -0.4272 -0.4217 0.182 Uiso 1 1 calc R . .
C24 C -0.9346(7) -0.4248(9) -0.3986(7) 0.151(3) Uani 1 1 d U . .
H24A H -0.9497 -0.4786 -0.4329 0.227 Uiso 1 1 calc R . .
H24B H -0.9751 -0.3745 -0.3977 0.227 Uiso 1 1 calc R . .
H24C H -0.9270 -0.4510 -0.3471 0.227 Uiso 1 1 calc R . .
S1 S -0.72538(13) 0.42749(11) -0.59325(13) 0.0685(6) Uani 1 1 d . . .
S2 S -0.65066(10) -0.02875(14) -0.52713(11) 0.0660(4) Uani 1 1 d . . .
S3 S -0.72066(13) 0.06123(12) -0.71117(14) 0.0742(6) Uani 1 1 d . . .
S4 S -0.85062(9) 0.02069(12) -0.27968(11) 0.0581(4) Uani 1 1 d . . .


_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 N1 2.232(5) . ?
Cd1 N4 2.291(7) . ?
Cd1 O3 2.360(5) . ?
Cd1 O4 2.428(4) . ?
Cd1 S2 2.6119(17) . ?
Cd1 S3 2.768(2) . ?
Cd2 N3 2.233(4) 3_345 ?
Cd2 N2 2.290(8) . ?
Cd2 O2 2.338(4) . ?
Cd2 O1 2.433(4) . ?
Cd2 S4 2.6020(16) . ?
Cd2 C7 2.732(6) . ?
Cd2 S1 2.770(2) 3_345 ?
O1 C7 1.233(7) . ?
O2 C7 1.262(6) . ?
O3 C5 1.257(7) . ?
O4 C5 1.254(7) . ?
N1 C1 1.142(8) . ?
N2 C2 1.149(9) . ?
N3 C3 1.147(7) . ?
N3 Cd2 2.233(4) 3_354 ?
N4 C4 1.120(9) . ?
N5 C12 1.464(8) . ?
N5 C13 1.473(2) . ?
N5 H5A 0.9000 . ?
N5 H5B 0.9000 . ?
N6 C21 1.436(8) . ?
N6 C20 1.477(8) . ?
N6 H6A 0.9000 . ?
N6 H6B 0.9000 . ?
C1 S1 1.638(6) . ?
C2 S2 1.640(7) . ?
C3 S3 1.634(6) . ?
C4 S4 1.662(8) . ?
C5 C6 1.510(10) . ?
C6 H6C 0.9600 . ?
C6 H6D 0.9600 . ?
C6 H6E 0.9600 . ?
C7 C8 1.512(9) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.518(2) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.372(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.636(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.491(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.489(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.473(16) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.503(11) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.479(10) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.527(12) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.598(12) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.346(12) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.507(14) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
S1 Cd2 2.770(2) 3_354 ?

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 Cd1 N4 93.0(2) . . ?
N1 Cd1 O3 95.7(2) . . ?
N4 Cd1 O3 89.5(2) . . ?
N1 Cd1 O4 149.5(2) . . ?
N4 Cd1 O4 90.5(2) . . ?
O3 Cd1 O4 53.97(14) . . ?
N1 Cd1 S2 113.2(2) . . ?
N4 Cd1 S2 94.22(16) . . ?
O3 Cd1 S2 150.55(11) . . ?
O4 Cd1 S2 96.74(10) . . ?
N1 Cd1 S3 89.61(17) . . ?
N4 Cd1 S3 177.07(15) . . ?
O3 Cd1 S3 91.48(16) . . ?
O4 Cd1 S3 87.84(13) . . ?
S2 Cd1 S3 83.56(6) . . ?
N3 Cd2 N2 93.9(2) 3_345 . ?
N3 Cd2 O2 98.69(18) 3_345 . ?
N2 Cd2 O2 87.6(2) . . ?
N3 Cd2 O1 152.25(19) 3_345 . ?
N2 Cd2 O1 91.0(2) . . ?
O2 Cd2 O1 54.22(13) . . ?
N3 Cd2 S4 106.95(16) 3_345 . ?
N2 Cd2 S4 94.69(15) . . ?
O2 Cd2 S4 154.00(10) . . ?
O1 Cd2 S4 99.82(10) . . ?
N3 Cd2 C7 126.1(2) 3_345 . ?
N2 Cd2 C7 87.9(2) . . ?
O2 Cd2 C7 27.44(14) . . ?
O1 Cd2 C7 26.83(14) . . ?
S4 Cd2 C7 126.64(13) . . ?
N3 Cd2 S1 89.52(17) 3_345 3_345 ?
N2 Cd2 S1 176.01(18) . 3_345 ?
O2 Cd2 S1 89.88(14) . 3_345 ?
O1 Cd2 S1 84.98(13) . 3_345 ?
S4 Cd2 S1 86.18(6) . 3_345 ?
C7 Cd2 S1 88.42(14) . 3_345 ?
C7 O1 Cd2 90.2(3) . . ?
C7 O2 Cd2 93.9(3) . . ?
C5 O3 Cd1 94.6(4) . . ?
C5 O4 Cd1 91.5(4) . . ?
C1 N1 Cd1 162.0(6) . . ?
C2 N2 Cd2 162.7(5) . . ?
C3 N3 Cd2 162.8(6) . 3_354 ?
C4 N4 Cd1 163.4(6) . . ?
C12 N5 C13 114.0(5) . . ?
C12 N5 H5A 108.8 . . ?
C13 N5 H5A 108.8 . . ?
C12 N5 H5B 108.8 . . ?
C13 N5 H5B 108.8 . . ?
H5A N5 H5B 107.6 . . ?
C21 N6 C20 116.9(6) . . ?
C21 N6 H6A 108.1 . . ?
C20 N6 H6A 108.1 . . ?
C21 N6 H6B 108.1 . . ?
C20 N6 H6B 108.1 . . ?
H6A N6 H6B 107.3 . . ?
N1 C1 S1 178.6(7) . . ?
N2 C2 S2 178.2(6) . . ?
N3 C3 S3 179.5(7) . . ?
N4 C4 S4 178.1(6) . . ?
O4 C5 O3 119.9(6) . . ?
O4 C5 C6 118.7(6) . . ?
O3 C5 C6 121.4(6) . . ?
C5 C6 H6C 109.5 . . ?
C5 C6 H6D 109.5 . . ?
H6C C6 H6D 109.5 . . ?
C5 C6 H6E 109.5 . . ?
H6C C6 H6E 109.5 . . ?
H6D C6 H6E 109.5 . . ?
O1 C7 O2 121.4(5) . . ?
O1 C7 C8 120.0(5) . . ?
O2 C7 C8 118.6(6) . . ?
O1 C7 Cd2 62.9(3) . . ?
O2 C7 Cd2 58.6(3) . . ?
C8 C7 Cd2 174.2(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C9 117.4(11) . . ?
C11 C10 H10A 108.0 . . ?
C9 C10 H10A 108.0 . . ?
C11 C10 H10B 108.0 . . ?
C9 C10 H10B 108.0 . . ?
H10A C10 H10B 107.2 . . ?
C10 C11 C12 109.0(8) . . ?
C10 C11 H11A 109.9 . . ?
C12 C11 H11A 109.9 . . ?
C10 C11 H11B 109.9 . . ?
C12 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
N5 C12 C11 112.2(5) . . ?
N5 C12 H12A 109.2 . . ?
C11 C12 H12A 109.2 . . ?
N5 C12 H12B 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
N5 C13 C14 109.6(5) . . ?
N5 C13 H13A 109.8 . . ?
C14 C13 H13A 109.8 . . ?
N5 C13 H13B 109.8 . . ?
C14 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
C15 C14 C13 117.6(8) . . ?
C15 C14 H14A 107.9 . . ?
C13 C14 H14A 107.9 . . ?
C15 C14 H14B 107.9 . . ?
C13 C14 H14B 107.9 . . ?
H14A C14 H14B 107.2 . . ?
C16 C15 C14 111.2(10) . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C17 112.9(7) . . ?
C19 C18 H18A 109.0 . . ?
C17 C18 H18A 109.0 . . ?
C19 C18 H18B 109.0 . . ?
C17 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C18 C19 C20 113.8(6) . . ?
C18 C19 H19A 108.8 . . ?
C20 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
C20 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
N6 C20 C19 110.8(5) . . ?
N6 C20 H20A 109.5 . . ?
C19 C20 H20A 109.5 . . ?
N6 C20 H20B 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
N6 C21 C22 109.6(7) . . ?
N6 C21 H21A 109.7 . . ?
C22 C21 H21A 109.7 . . ?
N6 C21 H21B 109.7 . . ?
C22 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C23 C22 C21 115.7(9) . . ?
C23 C22 H22A 108.3 . . ?
C21 C22 H22A 108.3 . . ?
C23 C22 H22B 108.3 . . ?
C21 C22 H22B 108.3 . . ?
H22A C22 H22B 107.4 . . ?
C22 C23 C24 113.1(11) . . ?
C22 C23 H23A 109.0 . . ?
C24 C23 H23A 109.0 . . ?
C22 C23 H23B 109.0 . . ?
C24 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C1 S1 Cd2 94.7(3) . 3_354 ?
C2 S2 Cd1 100.7(2) . . ?
C3 S3 Cd1 99.1(2) . . ?
C4 S4 Cd2 100.6(2) . . ?

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
N3 Cd2 O1 C7 17.1(7) 3_345 . . . ?
N2 Cd2 O1 C7 -83.4(4) . . . . ?
O2 Cd2 O1 C7 3.0(4) . . . . ?
S4 Cd2 O1 C7 -178.3(4) . . . . ?
S1 Cd2 O1 C7 96.4(4) 3_345 . . . ?
N3 Cd2 O2 C7 -176.3(4) 3_345 . . . ?
N2 Cd2 O2 C7 90.1(4) . . . . ?
O1 Cd2 O2 C7 -2.9(4) . . . . ?
S4 Cd2 O2 C7 -5.8(6) . . . . ?
S1 Cd2 O2 C7 -86.8(4) 3_345 . . . ?
N1 Cd1 O3 C5 176.6(5) . . . . ?
N4 Cd1 O3 C5 -90.4(5) . . . . ?
O4 Cd1 O3 C5 0.6(4) . . . . ?
S2 Cd1 O3 C5 7.4(7) . . . . ?
S3 Cd1 O3 C5 86.8(5) . . . . ?
N1 Cd1 O4 C5 -8.4(7) . . . . ?
N4 Cd1 O4 C5 88.5(4) . . . . ?
O3 Cd1 O4 C5 -0.6(4) . . . . ?
S2 Cd1 O4 C5 -177.2(4) . . . . ?
S3 Cd1 O4 C5 -94.0(4) . . . . ?
N4 Cd1 N1 C1 160(2) . . . . ?
O3 Cd1 N1 C1 -110(2) . . . . ?
O4 Cd1 N1 C1 -104(2) . . . . ?
S2 Cd1 N1 C1 64(2) . . . . ?
S3 Cd1 N1 C1 -19(2) . . . . ?
N3 Cd2 N2 C2 110(2) 3_345 . . . ?
O2 Cd2 N2 C2 -151(2) . . . . ?
O1 Cd2 N2 C2 -97(2) . . . . ?
S4 Cd2 N2 C2 3(2) . . . . ?
C7 Cd2 N2 C2 -124(2) . . . . ?
S1 Cd2 N2 C2 -100(3) 3_345 . . . ?
N1 Cd1 N4 C4 -117(2) . . . . ?
O3 Cd1 N4 C4 148(2) . . . . ?
O4 Cd1 N4 C4 94(2) . . . . ?
S2 Cd1 N4 C4 -3(2) . . . . ?
S3 Cd1 N4 C4 38(5) . . . . ?
Cd1 N1 C1 S1 -130(27) . . . . ?
Cd2 N2 C2 S2 175(100) . . . . ?
Cd2 N3 C3 S3 18(99) 3_354 . . . ?
Cd1 N4 C4 S4 169(20) . . . . ?
Cd1 O4 C5 O3 1.0(7) . . . . ?
Cd1 O4 C5 C6 178.9(8) . . . . ?
Cd1 O3 C5 O4 -1.1(8) . . . . ?
Cd1 O3 C5 C6 -178.9(8) . . . . ?
Cd2 O1 C7 O2 -5.2(6) . . . . ?
Cd2 O1 C7 C8 174.3(6) . . . . ?
Cd2 O2 C7 O1 5.4(7) . . . . ?
Cd2 O2 C7 C8 -174.1(6) . . . . ?
N3 Cd2 C7 O1 -170.3(4) 3_345 . . . ?
N2 Cd2 C7 O1 96.4(4) . . . . ?
O2 Cd2 C7 O1 -174.8(6) . . . . ?
S4 Cd2 C7 O1 2.1(5) . . . . ?
S1 Cd2 C7 O1 -82.0(4) 3_345 . . . ?
N3 Cd2 C7 O2 4.5(5) 3_345 . . . ?
N2 Cd2 C7 O2 -88.8(4) . . . . ?
O1 Cd2 C7 O2 174.8(6) . . . . ?
S4 Cd2 C7 O2 176.8(3) . . . . ?
S1 Cd2 C7 O2 92.8(4) 3_345 . . . ?
N3 Cd2 C7 C8 68(5) 3_345 . . . ?
N2 Cd2 C7 C8 -26(5) . . . . ?
O2 Cd2 C7 C8 63(5) . . . . ?
O1 Cd2 C7 C8 -122(5) . . . . ?
S4 Cd2 C7 C8 -120(5) . . . . ?
S1 Cd2 C7 C8 156(5) 3_345 . . . ?
C9 C10 C11 C12 167.6(12) . . . . ?
C13 N5 C12 C11 175.0(6) . . . . ?
C10 C11 C12 N5 -166.2(8) . . . . ?
C12 N5 C13 C14 -174.2(6) . . . . ?
N5 C13 C14 C15 167.5(10) . . . . ?
C13 C14 C15 C16 -178.7(11) . . . . ?
C17 C18 C19 C20 179.2(6) . . . . ?
C21 N6 C20 C19 178.6(6) . . . . ?
C18 C19 C20 N6 177.1(5) . . . . ?
C20 N6 C21 C22 -170.6(6) . . . . ?
N6 C21 C22 C23 -178.2(9) . . . . ?
C21 C22 C23 C24 -174.8(9) . . . . ?
N1 C1 S1 Cd2 -170(100) . . . 3_354 ?
N2 C2 S2 Cd1 -180(100) . . . . ?
N1 Cd1 S2 C2 96.7(3) . . . . ?
N4 Cd1 S2 C2 1.6(3) . . . . ?
O3 Cd1 S2 C2 -94.9(4) . . . . ?
O4 Cd1 S2 C2 -89.4(3) . . . . ?
S3 Cd1 S2 C2 -176.5(2) . . . . ?
N3 C3 S3 Cd1 1(98) . . . . ?
N1 Cd1 S3 C3 -20.2(3) . . . . ?
N4 Cd1 S3 C3 -174(3) . . . . ?
O3 Cd1 S3 C3 75.5(2) . . . . ?
O4 Cd1 S3 C3 129.3(2) . . . . ?
S2 Cd1 S3 C3 -133.7(2) . . . . ?
N4 C4 S4 Cd2 -168(22) . . . . ?
N3 Cd2 S4 C4 -95.2(3) 3_345 . . . ?
N2 Cd2 S4 C4 0.3(3) . . . . ?
O2 Cd2 S4 C4 94.6(4) . . . . ?
O1 Cd2 S4 C4 92.2(3) . . . . ?
C7 Cd2 S4 C4 91.3(3) . . . . ?
S1 Cd2 S4 C4 176.4(2) 3_345 . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.06
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.060
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1038363'
_audit_update_record             
;
2015-01-19 deposited with the CCDC.
2015-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H18 Cd3 Cl6 N4 S2'
_chemical_formula_weight         784.33

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'
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'
S S 0.1246 0.1234 '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                   15.3979(8)
_cell_length_b                   11.5941(8)
_cell_length_c                   12.5879(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.862(4)
_cell_angle_gamma                90.00
_cell_volume                     2242.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.7858
_cell_measurement_theta_max      24.9012

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1488
_exptl_absorpt_coefficient_mu    3.720
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.646
_exptl_absorpt_correction_T_max  0.715
_exptl_absorpt_process_details   SADABS

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            6105
_diffrn_reflns_av_R_equivalents  0.0933
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         24.95
_reflns_number_total             1969
_reflns_number_gt                1885
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMAR'
_computing_cell_refinement       'Bruker SMAR'
_computing_data_reduction        'Bruker SMAR'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0500P)²+2.5079P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1969
_refine_ls_number_parameters     105
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.1028
_refine_ls_wR_factor_gt          0.1005
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_restrained_S_all      1.187
_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 0.109755(17) 0.39774(3) 0.03623(2) 0.02434(17) Uani 1 1 d . . .
Cd2 Cd 0.0000 0.57600(4) 0.2500 0.02436(17) Uani 1 2 d S . .
S1 S 0.14295(8) 0.22092(12) 0.16692(9) 0.0388(3) Uani 1 1 d . . .
Cl1 Cl 0.15480(6) 0.55733(10) 0.17138(8) 0.0257(2) Uani 1 1 d . . .
Cl2 Cl 0.04705(6) 0.26417(10) -0.11469(7) 0.0275(3) Uani 1 1 d . . .
Cl3 Cl 0.05136(5) 0.57822(10) -0.10364(7) 0.0237(3) Uani 1 1 d . . .
N1 N 0.2597(2) 0.1086(3) 0.0408(3) 0.0337(9) Uani 1 1 d . . .
N2 N 0.1534(2) 0.1831(3) 0.5636(3) 0.0345(8) Uani 1 1 d . . .
H2 H 0.1246 0.2513 0.5679 0.080 Uiso 1 1 calc R . .
C1 C 0.2126(2) 0.1573(4) 0.0922(3) 0.0266(9) Uani 1 1 d . . .
C2 C 0.1496(4) 0.1224(5) 0.6693(4) 0.0471(13) Uani 1 1 d . . .
H2A H 0.1786 0.1683 0.7243 0.071 Uiso 1 1 calc R . .
H2B H 0.1778 0.0488 0.6661 0.071 Uiso 1 1 calc R . .
H2C H 0.0899 0.1115 0.6845 0.071 Uiso 1 1 calc R . .
C3 C 0.2461(3) 0.2099(5) 0.5472(3) 0.0369(11) Uani 1 1 d . . .
H3A H 0.2771 0.1388 0.5350 0.044 Uiso 1 1 calc R . .
H3B H 0.2728 0.2458 0.6109 0.044 Uiso 1 1 calc R . .
C4 C 0.1093(3) 0.1152(5) 0.4743(4) 0.0480(13) Uani 1 1 d . . .
H4A H 0.1130 0.1565 0.4086 0.072 Uiso 1 1 calc R . .
H4B H 0.0493 0.1039 0.4877 0.072 Uiso 1 1 calc R . .
H4C H 0.1374 0.0416 0.4692 0.072 Uiso 1 1 calc R . .


_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 N1 2.291(4) 7 ?
Cd1 Cl1 2.5768(10) . ?
Cd1 Cl2 2.5870(10) . ?
Cd1 S1 2.6565(12) . ?
Cd1 Cl3 2.6899(9) 5_565 ?
Cd1 Cl3 2.8415(11) . ?
Cd1 Cd2 3.8705(4) . ?
Cd2 Cl2 2.5873(10) 6_566 ?
Cd2 Cl2 2.5873(10) 5_565 ?
Cd2 Cl3 2.6496(10) 5_565 ?
Cd2 Cl3 2.6496(10) 6_566 ?
Cd2 Cl1 2.6506(10) 2 ?
Cd2 Cl1 2.6506(10) . ?
Cd2 Cd1 3.8705(4) 2 ?
S1 C1 1.647(4) . ?
Cl2 Cd2 2.5873(10) 5_565 ?
Cl3 Cd2 2.6496(10) 5_565 ?
Cl3 Cd1 2.6899(9) 5_565 ?
N1 C1 1.152(6) . ?
N1 Cd1 2.291(4) 7 ?
N2 C3 1.488(6) . ?
N2 C4 1.498(6) . ?
N2 C2 1.510(6) . ?
N2 H2 0.9100 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C3 1.519(10) 7_556 ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 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
N1 Cd1 Cl1 95.62(10) 7 . ?
N1 Cd1 Cl2 87.96(10) 7 . ?
Cl1 Cd1 Cl2 170.14(4) . . ?
N1 Cd1 S1 95.71(10) 7 . ?
Cl1 Cd1 S1 96.50(4) . . ?
Cl2 Cd1 S1 92.27(4) . . ?
N1 Cd1 Cl3 172.29(10) 7 5_565 ?
Cl1 Cd1 Cl3 86.00(3) . 5_565 ?
Cl2 Cd1 Cl3 89.27(3) . 5_565 ?
S1 Cd1 Cl3 91.59(4) . 5_565 ?
N1 Cd1 Cl3 90.66(10) 7 . ?
Cl1 Cd1 Cl3 86.57(3) . . ?
Cl2 Cd1 Cl3 84.20(3) . . ?
S1 Cd1 Cl3 172.61(3) . . ?
Cl3 Cd1 Cl3 81.90(3) 5_565 . ?
N1 Cd1 Cd2 138.43(10) 7 . ?
Cl1 Cd1 Cd2 42.97(2) . . ?
Cl2 Cd1 Cd2 132.17(2) . . ?
S1 Cd1 Cd2 93.23(3) . . ?
Cl3 Cd1 Cd2 43.13(2) 5_565 . ?
Cl3 Cd1 Cd2 84.42(2) . . ?
Cl2 Cd2 Cl2 88.51(4) 6_566 5_565 ?
Cl2 Cd2 Cl3 176.69(3) 6_566 5_565 ?
Cl2 Cd2 Cl3 88.19(3) 5_565 5_565 ?
Cl2 Cd2 Cl3 88.19(3) 6_566 6_566 ?
Cl2 Cd2 Cl3 176.69(3) 5_565 6_566 ?
Cl3 Cd2 Cl3 95.12(5) 5_565 6_566 ?
Cl2 Cd2 Cl1 91.82(3) 6_566 2 ?
Cl2 Cd2 Cl1 94.89(3) 5_565 2 ?
Cl3 Cd2 Cl1 88.32(3) 5_565 2 ?
Cl3 Cd2 Cl1 85.36(3) 6_566 2 ?
Cl2 Cd2 Cl1 94.89(3) 6_566 . ?
Cl2 Cd2 Cl1 91.82(3) 5_565 . ?
Cl3 Cd2 Cl1 85.36(3) 5_565 . ?
Cl3 Cd2 Cl1 88.32(3) 6_566 . ?
Cl1 Cd2 Cl1 170.63(5) 2 . ?
Cl2 Cd2 Cd1 136.40(2) 6_566 . ?
Cl2 Cd2 Cd1 92.34(2) 5_565 . ?
Cl3 Cd2 Cd1 43.95(2) 5_565 . ?
Cl3 Cd2 Cd1 89.96(2) 6_566 . ?
Cl1 Cd2 Cd1 131.43(3) 2 . ?
Cl1 Cd2 Cd1 41.50(2) . . ?
Cl2 Cd2 Cd1 92.34(2) 6_566 2 ?
Cl2 Cd2 Cd1 136.40(2) 5_565 2 ?
Cl3 Cd2 Cd1 89.96(2) 5_565 2 ?
Cl3 Cd2 Cd1 43.95(2) 6_566 2 ?
Cl1 Cd2 Cd1 41.50(2) 2 2 ?
Cl1 Cd2 Cd1 131.43(3) . 2 ?
Cd1 Cd2 Cd1 115.452(15) . 2 ?
C1 S1 Cd1 95.60(14) . . ?
Cd1 Cl1 Cd2 95.53(3) . . ?
Cd1 Cl2 Cd2 97.40(4) . 5_565 ?
Cd2 Cl3 Cd1 92.92(3) 5_565 5_565 ?
Cd2 Cl3 Cd1 90.06(3) 5_565 . ?
Cd1 Cl3 Cd1 98.10(3) 5_565 . ?
C1 N1 Cd1 149.1(3) . 7 ?
C3 N2 C4 113.3(4) . . ?
C3 N2 C2 108.3(3) . . ?
C4 N2 C2 111.9(4) . . ?
C3 N2 H2 107.7 . . ?
C4 N2 H2 107.7 . . ?
C2 N2 H2 107.7 . . ?
N1 C1 S1 177.3(4) . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 C3 111.3(4) . 7_556 ?
N2 C3 H3A 109.4 . . ?
C3 C3 H3A 109.4 7_556 . ?
N2 C3 H3B 109.4 . . ?
C3 C3 H3B 109.4 7_556 . ?
H3A C3 H3B 108.0 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        24.95
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.260
_refine_diff_density_min         -3.075
_refine_diff_density_rms         0.369
