# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Srinivasan Natarajan'
_publ_contact_author_email       SNATARAJAN@SSCU.IISC.ERNET.IN

_publ_section_title              
;
The Illustrative use of Thiosulfate in the Formation
of New Three-dimensional Hybrid Structures: Synthesis, Structure,
Transformation Studies and Sunlight Assisted Photocatalytic Behavior

;
loop_
_publ_author_name
'Srinivasan Natarajan'
'Giridhar Madras'
'Avijit Kumar Paul'

# Attachment 'CIF_Files.txt'

data_Compound(1)
_database_code_depnum_ccdc_archive 'CCDC 697711'

_chemical_name_systematic        
;
?
;
_chemical_name_common            'Cadmium thiosulfate'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H16 Cd N2 O7 S2'
_chemical_formula_weight         450.75

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'
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   7.1760(13)
_cell_length_b                   10.5145(18)
_cell_length_c                   20.899(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.300(3)
_cell_angle_gamma                90.00
_cell_volume                     1556.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3160
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      26.37

_exptl_crystal_description       'Rod like'
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.924
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             896
_exptl_absorpt_coefficient_mu    1.705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7720
_exptl_absorpt_correction_T_max  0.9046
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'

_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  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12147
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.17
_diffrn_reflns_theta_max         26.37
_reflns_number_total             3160
_reflns_number_gt                2855
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
'Ortep-3 for windows (Farrugia, 1999) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'PLATON (Spek, 2003)'

_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)+(0.0379P)²+2.3594P] 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 (Two hydrogen atoms of O200 could not be located)
;
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3160
_refine_ls_number_parameters     223
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0823
_refine_ls_wR_factor_gt          0.0792
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.109
_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 1.00956(4) 0.22394(2) 0.256995(11) 0.02859(10) Uani 1 1 d . . .
N1 N 0.9949(4) 0.3274(3) 0.35423(13) 0.0333(7) Uani 1 1 d . . .
N2 N 1.0373(5) 0.1292(3) 0.15846(13) 0.0339(7) Uani 1 1 d . . .
O1 O 1.1316(4) 0.4077(3) 0.21671(14) 0.0452(7) Uani 1 1 d D . .
O2 O 1.3302(4) 0.1987(3) 0.29919(17) 0.0528(8) Uani 1 1 d D . .
O3 O 1.0228(4) 0.0196(2) 0.30576(15) 0.0486(7) Uani 1 1 d . . .
O4 O 0.7034(5) 0.0207(4) 0.3194(3) 0.1051(18) Uani 1 1 d . . .
O5 O 0.9295(9) -0.0757(5) 0.39916(17) 0.128(2) Uani 1 1 d . . .
S1 S 0.84845(14) -0.22166(9) 0.28609(5) 0.0389(2) Uani 1 1 d . . .
S2 S 0.87712(14) -0.05207(9) 0.33161(4) 0.0369(2) Uani 1 1 d . . .
C1 C 0.9752(6) 0.4535(4) 0.35413(17) 0.0392(9) Uani 1 1 d . . .
H1 H 0.9595 0.4959 0.3146 0.047 Uiso 1 1 calc R . .
C2 C 0.9769(6) 0.5240(3) 0.40991(16) 0.0366(8) Uani 1 1 d . . .
H2 H 0.9635 0.6119 0.4075 0.044 Uiso 1 1 calc R . .
C3 C 0.9987(5) 0.4638(3) 0.46937(15) 0.0276(7) Uani 1 1 d . . .
C4 C 1.0159(7) 0.3330(4) 0.46913(18) 0.0461(10) Uani 1 1 d . . .
H4 H 1.0279 0.2877 0.5078 0.055 Uiso 1 1 calc R . .
C5 C 1.0153(7) 0.2699(4) 0.41122(19) 0.0469(11) Uani 1 1 d . . .
H5 H 1.0301 0.1820 0.4123 0.056 Uiso 1 1 calc R . .
C6 C 1.0370(9) 0.2022(4) 0.1064(2) 0.0662(16) Uani 1 1 d . . .
H6 H 1.0465 0.2897 0.1125 0.079 Uiso 1 1 calc R . .
C7 C 1.0233(9) 0.1559(4) 0.04398(19) 0.0639(15) Uani 1 1 d . . .
H7 H 1.0241 0.2114 0.0094 0.077 Uiso 1 1 calc R . .
C8 C 1.0084(5) 0.0268(3) 0.03346(15) 0.0289(7) Uani 1 1 d . . .
C9 C 1.0096(6) -0.0490(4) 0.08693(17) 0.0379(9) Uani 1 1 d . . .
H9 H 1.0002 -0.1368 0.0822 0.045 Uiso 1 1 calc R . .
C10 C 1.0248(6) 0.0052(3) 0.14817(16) 0.0367(8) Uani 1 1 d . . .
H10 H 1.0262 -0.0484 0.1837 0.044 Uiso 1 1 calc R . .
O100 O 1.4641(13) 0.1158(6) 0.4204(3) 0.120(2) Uani 1 1 d . . .
O200 O 0.7690(9) 0.0119(6) 0.5058(3) 0.147(2) Uani 1 1 d . . .
H1A H 1.253(3) 0.437(5) 0.212(2) 0.074(16) Uiso 1 1 d D . .
H1B H 1.024(4) 0.459(4) 0.203(2) 0.064(15) Uiso 1 1 d D . .
H2A H 1.423(8) 0.206(7) 0.272(3) 0.13(3) Uiso 1 1 d D . .
H2B H 1.379(9) 0.162(6) 0.3400(17) 0.12(3) Uiso 1 1 d D . .
H102 H 1.346(8) 0.050(6) 0.427(3) 0.070(18) Uiso 1 1 d . . .
H101 H 1.555(11) 0.069(8) 0.429(4) 0.12(3) 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 2.322(3) . ?
Cd1 N2 2.325(3) . ?
Cd1 O1 2.334(3) . ?
Cd1 O2 2.342(3) . ?
Cd1 O3 2.374(3) . ?
Cd1 S1 2.6439(11) 2_655 ?
N1 C5 1.322(5) . ?
N1 C1 1.333(5) . ?
N2 C10 1.323(5) . ?
N2 C6 1.330(5) . ?
O1 H1A 0.946(10) . ?
O1 H1B 0.945(10) . ?
O2 H2A 0.948(10) . ?
O2 H2B 0.947(10) . ?
O3 S2 1.461(3) . ?
O4 S2 1.450(4) . ?
O5 S2 1.423(4) . ?
S1 S2 2.0160(13) . ?
S1 Cd1 2.6439(11) 2_645 ?
C1 C2 1.380(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.381(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(5) . ?
C3 C3 1.487(6) 3_766 ?
C4 C5 1.379(5) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.381(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.376(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.371(5) . ?
C8 C8 1.494(6) 3_755 ?
C9 C10 1.389(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
O100 H102 1.12(6) . ?
O100 H101 0.81(8) . ?

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 176.60(11) . . ?
N1 Cd1 O1 90.02(11) . . ?
N2 Cd1 O1 86.80(11) . . ?
N1 Cd1 O2 84.50(12) . . ?
N2 Cd1 O2 93.75(12) . . ?
O1 Cd1 O2 80.02(11) . . ?
N1 Cd1 O3 93.03(10) . . ?
N2 Cd1 O3 89.38(10) . . ?
O1 Cd1 O3 155.92(11) . . ?
O2 Cd1 O3 76.51(11) . . ?
N1 Cd1 S1 91.02(8) . 2_655 ?
N2 Cd1 S1 90.50(8) . 2_655 ?
O1 Cd1 S1 95.66(8) . 2_655 ?
O2 Cd1 S1 173.75(9) . 2_655 ?
O3 Cd1 S1 108.15(8) . 2_655 ?
C5 N1 C1 116.9(3) . . ?
C5 N1 Cd1 124.1(2) . . ?
C1 N1 Cd1 119.0(2) . . ?
C10 N2 C6 116.4(3) . . ?
C10 N2 Cd1 123.6(2) . . ?
C6 N2 Cd1 119.2(2) . . ?
Cd1 O1 H1A 135(3) . . ?
Cd1 O1 H1B 104(3) . . ?
H1A O1 H1B 120(4) . . ?
Cd1 O2 H2A 120(5) . . ?
Cd1 O2 H2B 125(4) . . ?
H2A O2 H2B 113(6) . . ?
S2 O3 Cd1 130.08(18) . . ?
S2 S1 Cd1 111.81(5) . 2_645 ?
O5 S2 O4 110.4(4) . . ?
O5 S2 O3 111.5(3) . . ?
O4 S2 O3 108.0(2) . . ?
O5 S2 S1 107.7(2) . . ?
O4 S2 S1 111.34(17) . . ?
O3 S2 S1 107.81(12) . . ?
N1 C1 C2 123.1(3) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C3 119.9(3) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C4 116.8(3) . . ?
C2 C3 C3 121.6(4) . 3_766 ?
C4 C3 C3 121.6(4) . 3_766 ?
C5 C4 C3 119.6(4) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
N1 C5 C4 123.7(4) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
N2 C6 C7 124.0(4) . . ?
N2 C6 H6 118.0 . . ?
C7 C6 H6 118.0 . . ?
C8 C7 C6 119.4(4) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C9 C8 C7 116.9(3) . . ?
C9 C8 C8 122.2(4) . 3_755 ?
C7 C8 C8 120.9(4) . 3_755 ?
C8 C9 C10 120.1(3) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
N2 C10 C9 123.2(3) . . ?
N2 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
H102 O100 H101 101(7) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.913
_refine_diff_density_min         -0.999
_refine_diff_density_rms         0.112

#####END#####

data_Compound(2)
_database_code_depnum_ccdc_archive 'CCDC 697712'

_chemical_name_systematic        
;
?
;
_chemical_name_common            'Cadmium thiosulfate'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H12 Cd N3 O3 S2'
_chemical_formula_weight         458.80

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'
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   12.628(2)
_cell_length_b                   15.081(2)
_cell_length_c                   17.362(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.076(3)
_cell_angle_gamma                90.00
_cell_volume                     3160.8(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3729
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      28.08

_exptl_crystal_description       'Plate like'
_exptl_crystal_colour            'Color less'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1816
_exptl_absorpt_coefficient_mu    1.665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8252
_exptl_absorpt_correction_T_max  0.8646
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'

_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  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13654
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.16
_diffrn_reflns_theta_max         28.08
_reflns_number_total             3729
_reflns_number_gt                3172
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
'Ortep-3 for windows (Farrugia, 1999) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'PLATON (Spek, 2003)'

_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)+(0.0277P)²+3.3819P] 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         3729
_refine_ls_number_parameters     218
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0742
_refine_ls_wR_factor_gt          0.0700
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.002
_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 0.495876(18) 0.2500 0.02168(9) Uani 1 2 d S . .
Cd2 Cd 0.5000 1.01410(2) 0.7500 0.02664(9) Uani 1 2 d S . .
O1 O 0.1804(2) 1.00778(16) 0.74475(16) 0.0457(6) Uani 1 1 d . . .
O2 O 0.1417(2) 1.03308(17) 0.60204(16) 0.0510(7) Uani 1 1 d . . .
O3 O 0.29037(18) 0.93567(14) 0.67241(13) 0.0361(5) Uani 1 1 d . . .
N1 N 0.5770(2) 0.39060(16) 0.35082(15) 0.0267(5) Uani 1 1 d . . .
N2 N 0.5388(2) 0.61678(16) 0.34332(15) 0.0278(6) Uani 1 1 d . . .
N3 N 0.5248(2) 0.92307(16) 0.64955(15) 0.0297(6) Uani 1 1 d . . .
S1 S 0.33694(7) 1.11724(6) 0.69911(7) 0.0493(3) Uani 1 1 d . . .
S2 S 0.22616(6) 1.01478(5) 0.67656(5) 0.02896(18) Uani 1 1 d . . .
C1 C 0.5958(2) 0.40626(18) 0.42944(17) 0.0253(6) Uani 1 1 d . . .
H1 H 0.5610 0.4547 0.4448 0.030 Uiso 1 1 calc R . .
C2 C 0.6638(2) 0.35441(18) 0.48890(18) 0.0256(6) Uani 1 1 d . . .
H2 H 0.6766 0.3697 0.5428 0.031 Uiso 1 1 calc R . .
C3 C 0.7135(2) 0.27920(18) 0.46853(17) 0.0230(6) Uani 1 1 d . . .
C4 C 0.6908(3) 0.26135(19) 0.38681(18) 0.0293(7) Uani 1 1 d . . .
H4 H 0.7193 0.2106 0.3698 0.035 Uiso 1 1 calc R . .
C5 C 0.6260(3) 0.3189(2) 0.33114(18) 0.0307(7) Uani 1 1 d . . .
H5 H 0.6157 0.3074 0.2768 0.037 Uiso 1 1 calc R . .
C6 C 0.4616(3) 0.6804(2) 0.33174(18) 0.0315(7) Uani 1 1 d . . .
H6 H 0.4035 0.6798 0.2842 0.038 Uiso 1 1 calc R . .
C7 C 0.4641(3) 0.7461(2) 0.3864(2) 0.0319(7) Uani 1 1 d . . .
H7 H 0.4103 0.7903 0.3744 0.038 Uiso 1 1 calc R . .
C8 C 0.5465(3) 0.74742(18) 0.45992(19) 0.0256(7) Uani 1 1 d . . .
C9 C 0.6288(3) 0.68300(19) 0.47115(19) 0.0304(7) Uani 1 1 d . . .
H9 H 0.6874 0.6816 0.5184 0.037 Uiso 1 1 calc R . .
C10 C 0.6220(3) 0.62140(19) 0.41118(19) 0.0303(7) Uani 1 1 d . . .
H10 H 0.6792 0.5805 0.4187 0.036 Uiso 1 1 calc R . .
C11 C 0.4609(3) 0.9340(2) 0.57361(19) 0.0315(7) Uani 1 1 d . . .
H11 H 0.4088 0.9794 0.5628 0.038 Uiso 1 1 calc R . .
C12 C 0.4685(3) 0.88131(19) 0.51092(19) 0.0305(7) Uani 1 1 d . . .
H12 H 0.4241 0.8930 0.4589 0.037 Uiso 1 1 calc R . .
C13 C 0.5423(2) 0.81069(19) 0.52483(18) 0.0264(6) Uani 1 1 d . . .
C14 C 0.6082(3) 0.7994(2) 0.60351(19) 0.0382(8) Uani 1 1 d . . .
H14 H 0.6595 0.7534 0.6163 0.046 Uiso 1 1 calc R . .
C15 C 0.5974(3) 0.8565(2) 0.6627(2) 0.0393(8) Uani 1 1 d . . .
H15 H 0.6435 0.8482 0.7148 0.047 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 O1 2.307(2) 8_565 ?
Cd1 O1 2.307(2) 7_566 ?
Cd1 N1 2.352(2) 2_655 ?
Cd1 N1 2.352(2) . ?
Cd1 N2 2.392(2) . ?
Cd1 N2 2.392(2) 2_655 ?
Cd2 N3 2.312(2) . ?
Cd2 N3 2.312(2) 2_656 ?
Cd2 S1 2.5243(10) 2_656 ?
Cd2 S1 2.5243(9) . ?
O1 S2 1.466(3) . ?
O1 Cd1 2.307(2) 7_566 ?
O2 S2 1.442(2) . ?
O3 S2 1.456(2) . ?
N1 C1 1.336(4) . ?
N1 C5 1.339(4) . ?
N2 C10 1.330(4) . ?
N2 C6 1.340(4) . ?
N3 C15 1.333(4) . ?
N3 C11 1.339(4) . ?
S1 S2 2.0436(12) . ?
C1 C2 1.377(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.391(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.389(4) . ?
C3 C3 1.493(5) 7_656 ?
C4 C5 1.376(4) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.367(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.390(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.394(4) . ?
C8 C13 1.490(4) . ?
C9 C10 1.379(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.374(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.389(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.385(4) . ?
C14 C15 1.378(4) . ?
C14 H14 0.9300 . ?
C15 H15 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
O1 Cd1 O1 177.26(12) 8_565 7_566 ?
O1 Cd1 N1 98.74(9) 8_565 2_655 ?
O1 Cd1 N1 79.39(8) 7_566 2_655 ?
O1 Cd1 N1 79.39(8) 8_565 . ?
O1 Cd1 N1 98.74(9) 7_566 . ?
N1 Cd1 N1 95.08(12) 2_655 . ?
O1 Cd1 N2 92.10(9) 8_565 . ?
O1 Cd1 N2 89.99(9) 7_566 . ?
N1 Cd1 N2 167.50(8) 2_655 . ?
N1 Cd1 N2 93.02(9) . . ?
O1 Cd1 N2 89.99(9) 8_565 2_655 ?
O1 Cd1 N2 92.10(9) 7_566 2_655 ?
N1 Cd1 N2 93.02(9) 2_655 2_655 ?
N1 Cd1 N2 167.50(8) . 2_655 ?
N2 Cd1 N2 80.69(12) . 2_655 ?
N3 Cd2 N3 107.15(13) . 2_656 ?
N3 Cd2 S1 110.65(7) . 2_656 ?
N3 Cd2 S1 112.28(7) 2_656 2_656 ?
N3 Cd2 S1 112.28(7) . . ?
N3 Cd2 S1 110.65(7) 2_656 . ?
S1 Cd2 S1 103.92(4) 2_656 . ?
S2 O1 Cd1 131.44(16) . 7_566 ?
C1 N1 C5 116.6(2) . . ?
C1 N1 Cd1 123.47(19) . . ?
C5 N1 Cd1 118.45(19) . . ?
C10 N2 C6 116.5(3) . . ?
C10 N2 Cd1 126.26(19) . . ?
C6 N2 Cd1 116.7(2) . . ?
C15 N3 C11 116.5(3) . . ?
C15 N3 Cd2 123.8(2) . . ?
C11 N3 Cd2 119.6(2) . . ?
S2 S1 Cd2 92.48(4) . . ?
O2 S2 O3 112.87(15) . . ?
O2 S2 O1 112.03(16) . . ?
O3 S2 O1 109.77(14) . . ?
O2 S2 S1 108.17(12) . . ?
O3 S2 S1 105.61(10) . . ?
O1 S2 S1 108.05(11) . . ?
N1 C1 C2 123.4(3) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C1 C2 C3 120.1(3) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 116.4(3) . . ?
C4 C3 C3 122.1(3) . 7_656 ?
C2 C3 C3 121.5(3) . 7_656 ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N1 C5 C4 123.7(3) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
N2 C6 C7 123.2(3) . . ?
N2 C6 H6 118.4 . . ?
C7 C6 H6 118.4 . . ?
C6 C7 C8 120.4(3) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C9 116.4(3) . . ?
C7 C8 C13 121.3(3) . . ?
C9 C8 C13 122.1(3) . . ?
C10 C9 C8 119.0(3) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
N2 C10 C9 124.2(3) . . ?
N2 C10 H10 117.9 . . ?
C9 C10 H10 117.9 . . ?
N3 C11 C12 123.2(3) . . ?
N3 C11 H11 118.4 . . ?
C12 C11 H11 118.4 . . ?
C11 C12 C13 120.4(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 116.3(3) . . ?
C14 C13 C8 121.5(3) . . ?
C12 C13 C8 122.1(3) . . ?
C15 C14 C13 119.7(3) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
N3 C15 C14 123.8(3) . . ?
N3 C15 H15 118.1 . . ?
C14 C15 H15 118.1 . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        28.08
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.093

#####END#####

data_Compound(3)
_database_code_depnum_ccdc_archive 'CCDC 697713'

_chemical_name_systematic        
;
?
;
_chemical_name_common            'Cadmium thiosulfate'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H20 Cd2 N5 O6 S4'
_chemical_formula_weight         839.50

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'
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   11.0343(17)
_cell_length_b                   15.894(2)
_cell_length_c                   15.823(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.969(3)
_cell_angle_gamma                90.00
_cell_volume                     2773.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6541
_cell_measurement_theta_min      1.82
_cell_measurement_theta_max      28.08

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.011
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1652
_exptl_absorpt_coefficient_mu    1.887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7781
_exptl_absorpt_correction_T_max  0.8637
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'

_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  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23968
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         28.08
_reflns_number_total             6541
_reflns_number_gt                5120
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
'Ortep-3 for windows (Farrugia, 1999) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'PLATON (Spek, 2003)'

_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)+(0.0213P)²+2.1270P] 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         6541
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.0705
_refine_ls_wR_factor_gt          0.0646
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_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 0.32384(2) 0.242892(14) 0.264343(15) 0.02961(7) Uani 1 1 d . . .
Cd2 Cd 0.78152(2) 0.248022(14) 0.272605(15) 0.03088(7) Uani 1 1 d . . .
N1 N 0.3359(3) 0.15263(17) 0.15293(17) 0.0325(7) Uani 1 1 d . . .
N2 N 0.2827(3) 0.35675(17) 0.17188(17) 0.0328(7) Uani 1 1 d . . .
S1 S 0.52821(9) 0.30082(5) 0.31550(6) 0.0377(2) Uani 1 1 d . . .
S2 S 0.55748(8) 0.19332(5) 0.38771(5) 0.0308(2) Uani 1 1 d . . .
S4 S 0.04496(8) 0.16348(5) 0.28754(5) 0.0316(2) Uani 1 1 d . . .
S3 S 0.15917(10) 0.23449(8) 0.36303(7) 0.0545(3) Uani 1 1 d . . .
N3 N 0.7154(3) 0.14780(16) 0.17693(17) 0.0320(7) Uani 1 1 d . . .
N4 N 0.8669(2) 0.34986(16) 0.35961(16) 0.0269(6) Uani 1 1 d . . .
O1 O 0.6864(2) 0.17642(18) 0.37933(17) 0.0511(7) Uani 1 1 d . . .
O2 O 0.9309(2) 0.16016(16) 0.33210(16) 0.0456(7) Uani 1 1 d . . .
N5 N 0.7812(3) 0.34731(15) 0.16157(16) 0.0279(6) Uani 1 1 d . . .
O3 O 0.5283(3) 0.21022(18) 0.47369(15) 0.0528(8) Uani 1 1 d . . .
O4 O 0.4817(2) 0.12943(15) 0.34821(16) 0.0479(7) Uani 1 1 d . . .
O5 O 0.0973(3) 0.08229(19) 0.2788(2) 0.0779(11) Uani 1 1 d . . .
O6 O 0.0243(3) 0.2061(2) 0.20818(18) 0.0710(10) Uani 1 1 d . . .
C15 C 0.6619(3) 0.1669(2) 0.1021(2) 0.0323(8) Uani 1 1 d . . .
H15 H 0.6374 0.2222 0.0926 0.039 Uiso 1 1 calc R . .
C16 C 0.6686(3) -0.03633(19) -0.01916(19) 0.0254(7) Uani 1 1 d . . .
C6 C 0.1581(3) 0.4574(2) 0.0977(2) 0.0357(8) Uani 1 1 d . . .
H3 H 0.0843 0.4855 0.0933 0.043 Uiso 1 1 calc R . .
C8 C 0.2345(3) 0.53588(19) -0.0289(2) 0.0270(7) Uani 1 1 d . . .
C24 C 0.8535(3) 0.3426(2) 0.0956(2) 0.0316(8) Uani 1 1 d . . .
H25 H 0.9108 0.2997 0.0950 0.038 Uiso 1 1 calc R . .
C19 C 0.8933(3) 0.3309(2) 0.4402(2) 0.0332(8) Uani 1 1 d . . .
H10 H 0.8748 0.2772 0.4592 0.040 Uiso 1 1 calc R . .
C14 C 0.6415(3) 0.10919(19) 0.0388(2) 0.0300(8) Uani 1 1 d . . .
H16 H 0.6034 0.1256 -0.0118 0.036 Uiso 1 1 calc R . .
C21 C 0.9739(3) 0.46803(19) 0.47068(19) 0.0248(7) Uani 1 1 d . . .
C5 C 0.2491(3) 0.47533(19) 0.0422(2) 0.0285(7) Uani 1 1 d . . .
C7 C 0.1781(3) 0.3975(2) 0.1596(2) 0.0378(9) Uani 1 1 d . . .
H2 H 0.1148 0.3848 0.1948 0.045 Uiso 1 1 calc R . .
C12 C 0.7271(3) 0.0054(2) 0.1300(2) 0.0387(9) Uani 1 1 d . . .
H17 H 0.7485 -0.0500 0.1423 0.046 Uiso 1 1 calc R . .
C11 C 0.7440(4) 0.0672(2) 0.1902(2) 0.0410(9) Uani 1 1 d . . .
H14 H 0.7771 0.0520 0.2428 0.049 Uiso 1 1 calc R . .
C13 C 0.6777(3) 0.02617(19) 0.0504(2) 0.0254(7) Uani 1 1 d . . .
C18 C 0.6191(3) -0.0169(2) -0.0985(2) 0.0351(8) Uani 1 1 d . . .
H21 H 0.5864 0.0363 -0.1085 0.042 Uiso 1 1 calc R . .
C20 C 0.9467(3) 0.3867(2) 0.4968(2) 0.0330(8) Uani 1 1 d . . .
H11 H 0.9644 0.3701 0.5522 0.040 Uiso 1 1 calc R . .
C25 C 0.7041(3) 0.4120(2) 0.1619(2) 0.0330(8) Uani 1 1 d . . .
H24 H 0.6540 0.4173 0.2076 0.040 Uiso 1 1 calc R . .
C9 C 0.3059(3) 0.5292(2) -0.0992(2) 0.0340(8) Uani 1 1 d . . .
H8 H 0.3602 0.4848 -0.1035 0.041 Uiso 1 1 calc R . .
C10 C 0.1523(3) 0.6023(2) -0.0284(2) 0.0310(8) Uani 1 1 d . . .
H7 H 0.1018 0.6094 0.0168 0.037 Uiso 1 1 calc R . .
C1 C 0.2887(4) 0.1716(2) 0.0771(2) 0.0547(12) Uani 1 1 d . . .
H23 H 0.2556 0.2249 0.0690 0.066 Uiso 1 1 calc R . .
C4 C 0.3573(4) 0.4330(2) 0.0551(2) 0.0458(10) Uani 1 1 d . . .
H5 H 0.4216 0.4433 0.0201 0.055 Uiso 1 1 calc R . .
C3 C 0.3699(4) 0.3757(2) 0.1196(2) 0.0461(10) Uani 1 1 d . . .
H1 H 0.4441 0.3485 0.1270 0.055 Uiso 1 1 calc R . .
C2 C 0.3820(3) 0.0757(2) 0.1626(2) 0.0345(8) Uani 1 1 d . . .
H22 H 0.4164 0.0609 0.2150 0.041 Uiso 1 1 calc R . .
C23 C 0.8964(3) 0.4266(2) 0.3341(2) 0.0365(9) Uani 1 1 d . . .
H9 H 0.8807 0.4405 0.2777 0.044 Uiso 1 1 calc R . .
C17 C 0.7141(4) -0.1167(2) -0.0100(2) 0.0517(12) Uani 1 1 d . . .
H19 H 0.7469 -0.1340 0.0421 0.062 Uiso 1 1 calc R . .
C22 C 0.9489(3) 0.4866(2) 0.3862(2) 0.0356(9) Uani 1 1 d . . .
H13 H 0.9675 0.5394 0.3649 0.043 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 2.280(3) . ?
Cd1 N2 2.361(3) . ?
Cd1 S3 2.4398(11) . ?
Cd1 S1 2.5422(10) . ?
Cd2 N3 2.299(3) . ?
Cd2 N4 2.305(2) . ?
Cd2 O1 2.318(3) . ?
Cd2 O2 2.334(3) . ?
Cd2 N5 2.361(3) . ?
Cd2 S1 3.0179(11) . ?
N1 C1 1.326(4) . ?
N1 C2 1.331(4) . ?
N2 C3 1.325(4) . ?
N2 C7 1.333(4) . ?
S1 S2 2.0745(12) . ?
S2 O3 1.434(3) . ?
S2 O4 1.444(2) . ?
S2 O1 1.458(3) . ?
S4 O5 1.422(3) . ?
S4 O6 1.438(3) . ?
S4 O2 1.464(3) 1_455 ?
S4 S3 2.0459(13) . ?
N3 C11 1.334(4) . ?
N3 C15 1.339(4) . ?
N4 C23 1.329(4) . ?
N4 C19 1.332(4) . ?
O2 S4 1.464(3) 1_655 ?
N5 C25 1.334(4) . ?
N5 C24 1.338(4) . ?
C15 C14 1.372(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.379(5) . ?
C16 C18 1.386(4) . ?
C16 C13 1.483(4) . ?
C6 C7 1.377(5) . ?
C6 C5 1.386(5) . ?
C6 H3 0.9300 . ?
C8 C9 1.389(5) . ?
C8 C10 1.392(4) . ?
C8 C5 1.485(4) . ?
C24 C10 1.376(4) 3_665 ?
C24 H25 0.9300 . ?
C19 C20 1.378(4) . ?
C19 H10 0.9300 . ?
C14 C13 1.389(4) . ?
C14 H16 0.9300 . ?
C21 C22 1.388(4) . ?
C21 C20 1.394(4) . ?
C21 C21 1.479(6) 3_766 ?
C5 C4 1.379(5) . ?
C7 H2 0.9300 . ?
C12 C11 1.376(5) . ?
C12 C13 1.395(4) . ?
C12 H17 0.9300 . ?
C11 H14 0.9300 . ?
C18 C2 1.380(4) 3_655 ?
C18 H21 0.9300 . ?
C20 H11 0.9300 . ?
C25 C9 1.365(4) 3_665 ?
C25 H24 0.9300 . ?
C9 C25 1.365(4) 3_665 ?
C9 H8 0.9300 . ?
C10 C24 1.376(4) 3_665 ?
C10 H7 0.9300 . ?
C1 C17 1.374(5) 3_655 ?
C1 H23 0.9300 . ?
C4 C3 1.371(5) . ?
C4 H5 0.9300 . ?
C3 H1 0.9300 . ?
C2 C18 1.380(4) 3_655 ?
C2 H22 0.9300 . ?
C23 C22 1.375(4) . ?
C23 H9 0.9300 . ?
C17 C1 1.374(5) 3_655 ?
C17 H19 0.9300 . ?
C22 H13 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 N2 91.04(10) . . ?
N1 Cd1 S3 121.66(8) . . ?
N2 Cd1 S3 107.88(8) . . ?
N1 Cd1 S1 113.54(8) . . ?
N2 Cd1 S1 93.97(7) . . ?
S3 Cd1 S1 119.21(3) . . ?
N3 Cd2 N4 173.59(10) . . ?
N3 Cd2 O1 89.89(10) . . ?
N4 Cd2 O1 95.48(10) . . ?
N3 Cd2 O2 93.15(9) . . ?
N4 Cd2 O2 84.88(9) . . ?
O1 Cd2 O2 75.15(9) . . ?
N3 Cd2 N5 88.90(9) . . ?
N4 Cd2 N5 88.01(9) . . ?
O1 Cd2 N5 151.78(9) . . ?
O2 Cd2 N5 133.07(9) . . ?
N3 Cd2 S1 93.74(8) . . ?
N4 Cd2 S1 91.89(7) . . ?
O1 Cd2 S1 61.73(7) . . ?
O2 Cd2 S1 136.26(6) . . ?
N5 Cd2 S1 90.21(7) . . ?
C1 N1 C2 116.7(3) . . ?
C1 N1 Cd1 121.7(2) . . ?
C2 N1 Cd1 121.4(2) . . ?
C3 N2 C7 116.2(3) . . ?
C3 N2 Cd1 115.7(2) . . ?
C7 N2 Cd1 127.6(2) . . ?
S2 S1 Cd1 89.81(4) . . ?
S2 S1 Cd2 76.52(4) . . ?
Cd1 S1 Cd2 130.24(4) . . ?
O3 S2 O4 113.38(16) . . ?
O3 S2 O1 111.87(17) . . ?
O4 S2 O1 112.52(17) . . ?
O3 S2 S1 109.42(13) . . ?
O4 S2 S1 105.30(11) . . ?
O1 S2 S1 103.63(11) . . ?
O5 S4 O6 113.2(2) . . ?
O5 S4 O2 111.89(19) . 1_455 ?
O6 S4 O2 108.94(18) . 1_455 ?
O5 S4 S3 108.25(14) . . ?
O6 S4 S3 109.04(14) . . ?
O2 S4 S3 105.13(11) 1_455 . ?
S4 S3 Cd1 96.54(5) . . ?
C11 N3 C15 116.9(3) . . ?
C11 N3 Cd2 119.6(2) . . ?
C15 N3 Cd2 123.0(2) . . ?
C23 N4 C19 116.7(3) . . ?
C23 N4 Cd2 124.3(2) . . ?
C19 N4 Cd2 119.0(2) . . ?
S2 O1 Cd2 116.33(14) . . ?
S4 O2 Cd2 113.02(15) 1_655 . ?
C25 N5 C24 116.3(3) . . ?
C25 N5 Cd2 119.8(2) . . ?
C24 N5 Cd2 123.9(2) . . ?
N3 C15 C14 123.4(3) . . ?
N3 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
C17 C16 C18 115.6(3) . . ?
C17 C16 C13 121.8(3) . . ?
C18 C16 C13 122.4(3) . . ?
C7 C6 C5 119.4(3) . . ?
C7 C6 H3 120.3 . . ?
C5 C6 H3 120.3 . . ?
C9 C8 C10 116.7(3) . . ?
C9 C8 C5 120.5(3) . . ?
C10 C8 C5 122.8(3) . . ?
N5 C24 C10 123.6(3) . 3_665 ?
N5 C24 H25 118.2 . . ?
C10 C24 H25 118.2 3_665 . ?
N4 C19 C20 123.5(3) . . ?
N4 C19 H10 118.2 . . ?
C20 C19 H10 118.2 . . ?
C15 C14 C13 120.0(3) . . ?
C15 C14 H16 120.0 . . ?
C13 C14 H16 120.0 . . ?
C22 C21 C20 116.5(3) . . ?
C22 C21 C21 121.2(4) . 3_766 ?
C20 C21 C21 122.3(4) . 3_766 ?
C4 C5 C6 116.6(3) . . ?
C4 C5 C8 119.9(3) . . ?
C6 C5 C8 123.5(3) . . ?
N2 C7 C6 123.8(3) . . ?
N2 C7 H2 118.1 . . ?
C6 C7 H2 118.1 . . ?
C11 C12 C13 119.7(3) . . ?
C11 C12 H17 120.2 . . ?
C13 C12 H17 120.2 . . ?
N3 C11 C12 123.4(3) . . ?
N3 C11 H14 118.3 . . ?
C12 C11 H14 118.3 . . ?
C14 C13 C12 116.4(3) . . ?
C14 C13 C16 121.8(3) . . ?
C12 C13 C16 121.7(3) . . ?
C2 C18 C16 120.5(3) 3_655 . ?
C2 C18 H21 119.7 3_655 . ?
C16 C18 H21 119.7 . . ?
C19 C20 C21 119.7(3) . . ?
C19 C20 H11 120.2 . . ?
C21 C20 H11 120.2 . . ?
N5 C25 C9 124.1(3) . 3_665 ?
N5 C25 H24 117.9 . . ?
C9 C25 H24 117.9 3_665 . ?
C25 C9 C8 119.7(3) 3_665 . ?
C25 C9 H8 120.1 3_665 . ?
C8 C9 H8 120.1 . . ?
C24 C10 C8 119.5(3) 3_665 . ?
C24 C10 H7 120.3 3_665 . ?
C8 C10 H7 120.3 . . ?
N1 C1 C17 123.6(3) . 3_655 ?
N1 C1 H23 118.2 . . ?
C17 C1 H23 118.2 3_655 . ?
C3 C4 C5 119.9(4) . . ?
C3 C4 H5 120.0 . . ?
C5 C4 H5 120.0 . . ?
N2 C3 C4 123.9(4) . . ?
N2 C3 H1 118.0 . . ?
C4 C3 H1 118.0 . . ?
N1 C2 C18 123.0(3) . 3_655 ?
N1 C2 H22 118.5 . . ?
C18 C2 H22 118.5 3_655 . ?
N4 C23 C22 123.9(3) . . ?
N4 C23 H9 118.1 . . ?
C22 C23 H9 118.1 . . ?
C1 C17 C16 120.6(3) 3_655 . ?
C1 C17 H19 119.7 3_655 . ?
C16 C17 H19 119.7 . . ?
C23 C22 C21 119.7(3) . . ?
C23 C22 H13 120.2 . . ?
C21 C22 H13 120.2 . . ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        28.08
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.087

#####END#####


