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


data_a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H28 Cd N8 O12 S2'
_chemical_formula_weight         821.08

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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.768(2)
_cell_length_b                   8.851(2)
_cell_length_c                   12.344(3)
_cell_angle_alpha                76.950(2)
_cell_angle_beta                 77.453(2)
_cell_angle_gamma                63.795(2)
_cell_volume                     829.7(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4803
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      28.20

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             416
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_T_max  0.850
_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 ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            6189
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.59
_diffrn_reflns_theta_max         25.49
_reflns_number_total             3063
_reflns_number_gt                3029
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_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)+(0.0352P)²+0.8303P] 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         3063
_refine_ls_number_parameters     223
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0721
_refine_ls_wR_factor_gt          0.0716
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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
C12 C 0.6408(3) 0.0148(4) 0.6769(2) 0.0447(7) Uani 1 1 d . . .
H12 H 0.7008 -0.0530 0.7363 0.054 Uiso 1 1 calc R . .
C11 C 0.5859(3) 0.1590(3) 0.5153(2) 0.0326(5) Uani 1 1 d . . .
H11 H 0.5978 0.2108 0.4414 0.039 Uiso 1 1 calc R . .
N4 N 0.7142(2) 0.0640(3) 0.57276(18) 0.0338(5) Uani 1 1 d . . .
Cd1 Cd 0.0000 1.0000 0.5000 0.02712(9) Uani 1 2 d S . .
O1 O -0.0466(2) 0.9609(2) 0.32915(16) 0.0427(4) Uani 1 1 d . . .
H1W H 0.0340 0.9046 0.2824 0.064 Uiso 1 1 d R . .
H2W H -0.1109 1.0417 0.2854 0.064 Uiso 1 1 d R . .
N1 N 0.0803(3) 0.7124(2) 0.57075(18) 0.0331(5) Uani 1 1 d . . .
N2 N 0.1806(2) 0.4354(2) 0.57640(18) 0.0315(4) Uani 1 1 d . . .
N3 N 0.4349(2) 0.1720(2) 0.57651(18) 0.0312(4) Uani 1 1 d . . .
C7 C 0.0448(4) 0.6397(3) 0.6782(2) 0.0461(7) Uani 1 1 d . . .
H7 H -0.0119 0.6988 0.7388 0.055 Uiso 1 1 calc R . .
C8 C 0.1046(4) 0.4691(4) 0.6831(2) 0.0492(7) Uani 1 1 d . . .
H8 H 0.0960 0.3906 0.7458 0.059 Uiso 1 1 calc R . .
C9 C 0.1632(3) 0.5856(3) 0.5125(2) 0.0321(5) Uani 1 1 d . . .
H9 H 0.2048 0.5979 0.4365 0.039 Uiso 1 1 calc R . .
C10 C 0.2666(3) 0.2689(3) 0.5389(3) 0.0372(6) Uani 1 1 d . . .
H10A H 0.1963 0.2056 0.5680 0.045 Uiso 1 1 calc R . .
H10B H 0.2798 0.2840 0.4576 0.045 Uiso 1 1 calc R . .
C13 C 0.4690(3) 0.0792(4) 0.6801(2) 0.0474(7) Uani 1 1 d . . .
H13 H 0.3900 0.0637 0.7403 0.057 Uiso 1 1 calc R . .
S1 S 0.74831(17) 0.6336(2) -0.06131(10) 0.0979(4) Uani 1 1 d . . .
O2 O 0.4473(5) 0.4197(4) 0.2823(2) 0.0988(11) Uani 1 1 d . . .
O3 O 0.7069(5) 0.2362(4) 0.2226(3) 0.1045(12) Uani 1 1 d . . .
O4 O 0.2491(4) 0.7009(4) 0.2284(2) 0.0881(9) Uani 1 1 d . . .
O5 O 0.2211(4) 0.9233(4) 0.1010(3) 0.1066(12) Uani 1 1 d . . .
C1 C 0.5883(6) 0.3757(5) 0.2133(3) 0.0675(10) Uani 1 1 d . . .
C2 C 0.6070(4) 0.5070(4) 0.1145(2) 0.0447(6) Uani 1 1 d . . .
C3 C 0.7534(5) 0.4684(5) 0.0410(3) 0.0689(10) Uani 1 1 d . . .
H3 H 0.8464 0.3628 0.0461 0.083 Uiso 1 1 calc R . .
C4 C 0.5487(5) 0.7596(5) -0.0082(3) 0.0680(10) Uani 1 1 d . . .
H4 H 0.4886 0.8718 -0.0394 0.082 Uiso 1 1 calc R . .
C5 C 0.4856(4) 0.6788(4) 0.0854(2) 0.0437(6) Uani 1 1 d . . .
C6 C 0.3070(5) 0.7750(5) 0.1404(3) 0.0653(10) Uani 1 1 d . . .
O6 O 0.1149(4) 0.1454(4) 0.8986(2) 0.0847(8) Uani 1 1 d . . .
H3W H 0.0252 0.1835 0.8671 0.127 Uiso 1 1 d R . .
H4W H 0.1468 0.0799 0.9590 0.127 Uiso 1 1 d 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
C12 C13 1.350(4) . ?
C12 N4 1.375(3) . ?
C12 H12 0.9300 . ?
C11 N4 1.311(3) . ?
C11 N3 1.345(3) . ?
C11 H11 0.9300 . ?
N4 Cd1 2.325(2) 1_645 ?
Cd1 N4 2.325(2) 1_465 ?
Cd1 N4 2.325(2) 2_666 ?
Cd1 N1 2.328(2) . ?
Cd1 N1 2.328(2) 2_576 ?
Cd1 O1 2.3584(19) . ?
Cd1 O1 2.3584(19) 2_576 ?
O1 H1W 0.8500 . ?
O1 H2W 0.8500 . ?
N1 C9 1.313(3) . ?
N1 C7 1.372(3) . ?
N2 C9 1.346(3) . ?
N2 C8 1.373(4) . ?
N2 C10 1.459(3) . ?
N3 C13 1.369(3) . ?
N3 C10 1.459(3) . ?
C7 C8 1.354(4) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C13 H13 0.9300 . ?
S1 C4 1.686(4) . ?
S1 C3 1.693(5) . ?
O2 C1 1.293(5) . ?
O3 C1 1.214(5) . ?
O4 C6 1.265(5) . ?
O5 C6 1.234(5) . ?
C1 C2 1.518(5) . ?
C2 C3 1.355(5) . ?
C2 C5 1.437(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.360(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.503(5) . ?
O6 H3W 0.8499 . ?
O6 H4W 0.8502 . ?

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
C13 C12 N4 110.0(2) . . ?
C13 C12 H12 125.0 . . ?
N4 C12 H12 125.0 . . ?
N4 C11 N3 111.5(2) . . ?
N4 C11 H11 124.3 . . ?
N3 C11 H11 124.3 . . ?
C11 N4 C12 105.4(2) . . ?
C11 N4 Cd1 123.74(17) . 1_645 ?
C12 N4 Cd1 130.86(17) . 1_645 ?
N4 Cd1 N4 180.0 1_465 2_666 ?
N4 Cd1 N1 91.83(7) 1_465 . ?
N4 Cd1 N1 88.17(7) 2_666 . ?
N4 Cd1 N1 88.17(7) 1_465 2_576 ?
N4 Cd1 N1 91.83(7) 2_666 2_576 ?
N1 Cd1 N1 180.00(11) . 2_576 ?
N4 Cd1 O1 90.61(7) 1_465 . ?
N4 Cd1 O1 89.39(7) 2_666 . ?
N1 Cd1 O1 91.61(7) . . ?
N1 Cd1 O1 88.39(7) 2_576 . ?
N4 Cd1 O1 89.39(7) 1_465 2_576 ?
N4 Cd1 O1 90.61(7) 2_666 2_576 ?
N1 Cd1 O1 88.39(7) . 2_576 ?
N1 Cd1 O1 91.61(7) 2_576 2_576 ?
O1 Cd1 O1 180.0 . 2_576 ?
Cd1 O1 H1W 123.0 . . ?
Cd1 O1 H2W 122.8 . . ?
H1W O1 H2W 101.2 . . ?
C9 N1 C7 105.6(2) . . ?
C9 N1 Cd1 125.99(17) . . ?
C7 N1 Cd1 128.35(17) . . ?
C9 N2 C8 107.0(2) . . ?
C9 N2 C10 126.1(2) . . ?
C8 N2 C10 127.0(2) . . ?
C11 N3 C13 107.3(2) . . ?
C11 N3 C10 125.9(2) . . ?
C13 N3 C10 126.8(2) . . ?
C8 C7 N1 109.9(2) . . ?
C8 C7 H7 125.1 . . ?
N1 C7 H7 125.1 . . ?
C7 C8 N2 106.0(2) . . ?
C7 C8 H8 127.0 . . ?
N2 C8 H8 127.0 . . ?
N1 C9 N2 111.6(2) . . ?
N1 C9 H9 124.2 . . ?
N2 C9 H9 124.2 . . ?
N3 C10 N2 111.5(2) . . ?
N3 C10 H10A 109.3 . . ?
N2 C10 H10A 109.3 . . ?
N3 C10 H10B 109.3 . . ?
N2 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C12 C13 N3 105.8(2) . . ?
C12 C13 H13 127.1 . . ?
N3 C13 H13 127.1 . . ?
C4 S1 C3 92.04(17) . . ?
O3 C1 O2 124.2(4) . . ?
O3 C1 C2 117.8(4) . . ?
O2 C1 C2 118.0(3) . . ?
C3 C2 C5 111.4(3) . . ?
C3 C2 C1 120.3(3) . . ?
C5 C2 C1 128.3(3) . . ?
C2 C3 S1 112.6(3) . . ?
C2 C3 H3 123.7 . . ?
S1 C3 H3 123.7 . . ?
C5 C4 S1 112.4(3) . . ?
C5 C4 H4 123.8 . . ?
S1 C4 H4 123.8 . . ?
C4 C5 C2 111.6(3) . . ?
C4 C5 C6 118.2(3) . . ?
C2 C5 C6 130.2(3) . . ?
O5 C6 O4 121.3(4) . . ?
O5 C6 C5 120.4(4) . . ?
O4 C6 C5 118.3(3) . . ?
H3W O6 H4W 134.4 . . ?

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 C11 N4 C12 -0.5(3) . . . . ?
N3 C11 N4 Cd1 178.42(15) . . . 1_645 ?
C13 C12 N4 C11 0.8(3) . . . . ?
C13 C12 N4 Cd1 -178.0(2) . . . 1_645 ?
N4 Cd1 N1 C9 124.8(2) 1_465 . . . ?
N4 Cd1 N1 C9 -55.2(2) 2_666 . . . ?
N1 Cd1 N1 C9 -38(100) 2_576 . . . ?
O1 Cd1 N1 C9 34.1(2) . . . . ?
O1 Cd1 N1 C9 -145.9(2) 2_576 . . . ?
N4 Cd1 N1 C7 -51.4(2) 1_465 . . . ?
N4 Cd1 N1 C7 128.6(2) 2_666 . . . ?
N1 Cd1 N1 C7 146(100) 2_576 . . . ?
O1 Cd1 N1 C7 -142.0(2) . . . . ?
O1 Cd1 N1 C7 38.0(2) 2_576 . . . ?
N4 C11 N3 C13 0.0(3) . . . . ?
N4 C11 N3 C10 179.5(2) . . . . ?
C9 N1 C7 C8 -1.0(3) . . . . ?
Cd1 N1 C7 C8 175.8(2) . . . . ?
N1 C7 C8 N2 0.7(4) . . . . ?
C9 N2 C8 C7 -0.1(3) . . . . ?
C10 N2 C8 C7 178.9(2) . . . . ?
C7 N1 C9 N2 1.0(3) . . . . ?
Cd1 N1 C9 N2 -175.93(15) . . . . ?
C8 N2 C9 N1 -0.6(3) . . . . ?
C10 N2 C9 N1 -179.6(2) . . . . ?
C11 N3 C10 N2 -97.9(3) . . . . ?
C13 N3 C10 N2 81.4(3) . . . . ?
C9 N2 C10 N3 104.1(3) . . . . ?
C8 N2 C10 N3 -74.8(3) . . . . ?
N4 C12 C13 N3 -0.8(4) . . . . ?
C11 N3 C13 C12 0.4(3) . . . . ?
C10 N3 C13 C12 -179.0(2) . . . . ?
O3 C1 C2 C3 -1.1(5) . . . . ?
O2 C1 C2 C3 178.8(4) . . . . ?
O3 C1 C2 C5 179.7(3) . . . . ?
O2 C1 C2 C5 -0.4(5) . . . . ?
C5 C2 C3 S1 0.3(4) . . . . ?
C1 C2 C3 S1 -179.1(2) . . . . ?
C4 S1 C3 C2 -0.1(3) . . . . ?
C3 S1 C4 C5 -0.2(3) . . . . ?
S1 C4 C5 C2 0.4(4) . . . . ?
S1 C4 C5 C6 -178.8(3) . . . . ?
C3 C2 C5 C4 -0.4(4) . . . . ?
C1 C2 C5 C4 178.9(3) . . . . ?
C3 C2 C5 C6 178.6(3) . . . . ?
C1 C2 C5 C6 -2.1(5) . . . . ?
C4 C5 C6 O5 0.0(5) . . . . ?
C2 C5 C6 O5 -178.9(4) . . . . ?
C4 C5 C6 O4 -178.9(4) . . . . ?
C2 C5 C6 O4 2.1(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1W O4 0.85 2.06 2.861(3) 156.8 .
O1 H1W O5 0.85 2.49 3.227(4) 145.3 .
O1 H2W O3 0.85 1.90 2.734(3) 165.2 1_465
O6 H3W O4 0.85 2.59 3.445(4) 179.8 2_566
O6 H3W O5 0.85 2.64 3.259(5) 130.6 2_566
O6 H4W O5 0.85 2.01 2.855(4) 179.2 1_546

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.49
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.065
_database_code_depnum_ccdc_archive 'CCDC 945060'

data_a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H22 Cd N8 O8 S2'
_chemical_formula_weight         751.04

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'
Cd Cd -0.8075 1.2024 '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                   21.534(6)
_cell_length_b                   8.764(3)
_cell_length_c                   16.832(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.950(4)
_cell_angle_gamma                90.00
_cell_volume                     3038.6(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1974
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      27.13

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1512
_exptl_absorpt_coefficient_mu    0.918
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.7577
_exptl_absorpt_correction_T_max  0.8746
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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 ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            5098
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.53
_diffrn_reflns_theta_max         25.49
_reflns_number_total             2768
_reflns_number_gt                1988
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_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)+(0.0740P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2768
_refine_ls_number_parameters     205
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1377
_refine_ls_wR_factor_gt          0.1288
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.129
_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 0.2500 -0.2500 0.5000 0.0362(2) Uani 1 2 d S . .
S1 S 0.40072(11) 0.1710(3) 0.54877(17) 0.1101(9) Uani 1 1 d U . .
O1 O 0.35211(18) -0.1296(5) 0.5399(3) 0.0689(12) Uani 1 1 d U . .
O2 O 0.4437(3) -0.2520(4) 0.6015(4) 0.0758(15) Uani 1 1 d . . .
O3 O 0.5554(2) -0.1861(8) 0.6819(4) 0.0959(17) Uani 1 1 d . . .
H3 H 0.5189 -0.2313 0.6658 0.144 Uiso 1 1 d R . .
O4 O 0.6177(2) 0.0167(7) 0.7134(3) 0.110(2) Uani 1 1 d . . .
N1 N 0.2240(2) -0.0667(5) 0.3945(3) 0.0447(11) Uani 1 1 d . . .
N2 N 0.2339(2) 0.1318(5) 0.3214(3) 0.0505(12) Uani 1 1 d . . .
N3 N 0.2872(2) 0.3796(5) 0.3421(3) 0.0502(12) Uani 1 1 d . . .
N4 N 0.2848(2) 0.5787(5) 0.4196(3) 0.0440(11) Uani 1 1 d . . .
C1 C 0.4118(3) -0.1330(6) 0.5776(4) 0.0527(13) Uani 1 1 d DU . .
C2 C 0.4463(2) 0.0158(6) 0.5928(3) 0.0531(13) Uani 1 1 d DU . .
C3 C 0.5096(3) 0.0588(7) 0.6325(4) 0.0599(14) Uani 1 1 d DU . .
C4 C 0.5643(3) -0.0375(10) 0.6785(5) 0.078(2) Uani 1 1 d . . .
C5 C 0.5241(3) 0.2205(6) 0.6309(4) 0.0615(16) Uani 1 1 d DU . .
H5 H 0.5634 0.2697 0.6543 0.074 Uiso 1 1 calc R . .
C6 C 0.4635(4) 0.2865(9) 0.5849(6) 0.101(3) Uani 1 1 d DU . .
H6 H 0.4594 0.3911 0.5756 0.121 Uiso 1 1 calc R . .
C7 C 0.2651(3) 0.0220(6) 0.3744(3) 0.0473(13) Uani 1 1 d . . .
H7 H 0.3100 0.0116 0.3938 0.057 Uiso 1 1 calc R . .
C8 C 0.1700(3) 0.1113(7) 0.3093(4) 0.0679(18) Uani 1 1 d . . .
H8 H 0.1364 0.1709 0.2768 0.081 Uiso 1 1 calc R . .
C9 C 0.1645(3) -0.0129(7) 0.3534(4) 0.0613(16) Uani 1 1 d . . .
H9 H 0.1255 -0.0557 0.3554 0.074 Uiso 1 1 calc R . .
C10 C 0.2654(5) 0.2509(5) 0.2845(4) 0.065(2) Uani 1 1 d . . .
H10A H 0.3024 0.2073 0.2708 0.078 Uiso 1 1 calc R . .
H10B H 0.2350 0.2875 0.2335 0.078 Uiso 1 1 calc R . .
C11 C 0.2488(3) 0.4766(6) 0.3682(4) 0.0491(14) Uani 1 1 d . . .
H11 H 0.2037 0.4726 0.3525 0.059 Uiso 1 1 calc R . .
C12 C 0.3474(3) 0.5424(6) 0.4249(4) 0.0560(15) Uani 1 1 d . . .
H12 H 0.3836 0.5955 0.4564 0.067 Uiso 1 1 calc R . .
C13 C 0.3495(3) 0.4198(7) 0.3787(4) 0.0642(17) Uani 1 1 d . . .
H13 H 0.3865 0.3718 0.3728 0.077 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 N4 2.289(4) 7_556 ?
Cd1 N4 2.289(4) 1_545 ?
Cd1 N1 2.338(4) 7_546 ?
Cd1 N1 2.338(4) . ?
Cd1 O1 2.353(4) 7_546 ?
Cd1 O1 2.353(4) . ?
S1 C6 1.655(8) . ?
S1 C2 1.715(6) . ?
O1 C1 1.256(6) . ?
O2 C1 1.250(7) . ?
O3 C4 1.320(9) . ?
O3 H3 0.8500 . ?
O4 C4 1.224(8) . ?
N1 C7 1.295(7) . ?
N1 C9 1.352(7) . ?
N2 C8 1.342(8) . ?
N2 C7 1.351(7) . ?
N2 C10 1.477(7) . ?
N3 C13 1.350(7) . ?
N3 C11 1.346(7) . ?
N3 C10 1.473(7) . ?
N4 C11 1.326(7) . ?
N4 C12 1.362(7) . ?
N4 Cd1 2.289(4) 1_565 ?
C1 C2 1.486(6) . ?
C2 C3 1.384(7) . ?
C3 C5 1.453(6) . ?
C3 C4 1.472(9) . ?
C5 C6 1.431(8) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.343(8) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11 0.9300 . ?
C12 C13 1.335(8) . ?
C12 H12 0.9300 . ?
C13 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
N4 Cd1 N4 180.000(1) 7_556 1_545 ?
N4 Cd1 N1 92.79(15) 7_556 7_546 ?
N4 Cd1 N1 87.21(15) 1_545 7_546 ?
N4 Cd1 N1 87.21(15) 7_556 . ?
N4 Cd1 N1 92.79(15) 1_545 . ?
N1 Cd1 N1 180.0 7_546 . ?
N4 Cd1 O1 91.34(16) 7_556 7_546 ?
N4 Cd1 O1 88.66(16) 1_545 7_546 ?
N1 Cd1 O1 84.57(15) 7_546 7_546 ?
N1 Cd1 O1 95.43(15) . 7_546 ?
N4 Cd1 O1 88.66(16) 7_556 . ?
N4 Cd1 O1 91.34(16) 1_545 . ?
N1 Cd1 O1 95.43(15) 7_546 . ?
N1 Cd1 O1 84.57(15) . . ?
O1 Cd1 O1 180.00(10) 7_546 . ?
C6 S1 C2 91.3(3) . . ?
C1 O1 Cd1 150.0(4) . . ?
C4 O3 H3 125.4 . . ?
C7 N1 C9 106.0(5) . . ?
C7 N1 Cd1 125.5(4) . . ?
C9 N1 Cd1 127.5(4) . . ?
C8 N2 C7 107.2(5) . . ?
C8 N2 C10 127.4(5) . . ?
C7 N2 C10 125.4(6) . . ?
C13 N3 C11 108.1(5) . . ?
C13 N3 C10 125.8(6) . . ?
C11 N3 C10 126.2(6) . . ?
C11 N4 C12 105.3(5) . . ?
C11 N4 Cd1 126.8(4) . 1_565 ?
C12 N4 Cd1 127.1(4) . 1_565 ?
O2 C1 O1 124.6(5) . . ?
O2 C1 C2 118.4(5) . . ?
O1 C1 C2 117.0(5) . . ?
C3 C2 C1 134.1(5) . . ?
C3 C2 S1 110.6(4) . . ?
C1 C2 S1 115.2(4) . . ?
C2 C3 C5 116.3(5) . . ?
C2 C3 C4 128.4(6) . . ?
C5 C3 C4 115.2(5) . . ?
O4 C4 O3 119.4(7) . . ?
O4 C4 C3 121.7(8) . . ?
O3 C4 C3 118.9(6) . . ?
C6 C5 C3 103.8(5) . . ?
C6 C5 H5 128.1 . . ?
C3 C5 H5 128.1 . . ?
C5 C6 S1 118.0(6) . . ?
C5 C6 H6 121.0 . . ?
S1 C6 H6 121.0 . . ?
N1 C7 N2 110.7(5) . . ?
N1 C7 H7 124.6 . . ?
N2 C7 H7 124.6 . . ?
C9 C8 N2 106.0(5) . . ?
C9 C8 H8 127.0 . . ?
N2 C8 H8 127.0 . . ?
C8 C9 N1 110.0(5) . . ?
C8 C9 H9 125.0 . . ?
N1 C9 H9 125.0 . . ?
N3 C10 N2 111.2(5) . . ?
N3 C10 H10A 109.4 . . ?
N2 C10 H10A 109.4 . . ?
N3 C10 H10B 109.4 . . ?
N2 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
N4 C11 N3 109.9(5) . . ?
N4 C11 H11 125.0 . . ?
N3 C11 H11 125.0 . . ?
C13 C12 N4 110.6(5) . . ?
C13 C12 H12 124.7 . . ?
N4 C12 H12 124.7 . . ?
C12 C13 N3 106.1(5) . . ?
C12 C13 H13 127.0 . . ?
N3 C13 H13 127.0 . . ?

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
N4 Cd1 O1 C1 113.5(8) 7_556 . . . ?
N4 Cd1 O1 C1 -66.5(8) 1_545 . . . ?
N1 Cd1 O1 C1 20.8(8) 7_546 . . . ?
N1 Cd1 O1 C1 -159.2(8) . . . . ?
O1 Cd1 O1 C1 -100(53) 7_546 . . . ?
N4 Cd1 N1 C7 101.0(4) 7_556 . . . ?
N4 Cd1 N1 C7 -79.0(4) 1_545 . . . ?
N1 Cd1 N1 C7 -86(100) 7_546 . . . ?
O1 Cd1 N1 C7 -167.9(4) 7_546 . . . ?
O1 Cd1 N1 C7 12.1(4) . . . . ?
N4 Cd1 N1 C9 -66.0(5) 7_556 . . . ?
N4 Cd1 N1 C9 114.0(5) 1_545 . . . ?
N1 Cd1 N1 C9 107(100) 7_546 . . . ?
O1 Cd1 N1 C9 25.0(5) 7_546 . . . ?
O1 Cd1 N1 C9 -155.0(5) . . . . ?
Cd1 O1 C1 O2 16.9(13) . . . . ?
Cd1 O1 C1 C2 -164.6(6) . . . . ?
O2 C1 C2 C3 -3.1(11) . . . . ?
O1 C1 C2 C3 178.3(6) . . . . ?
O2 C1 C2 S1 173.6(5) . . . . ?
O1 C1 C2 S1 -5.0(8) . . . . ?
C6 S1 C2 C3 -1.5(6) . . . . ?
C6 S1 C2 C1 -179.0(6) . . . . ?
C1 C2 C3 C5 178.1(7) . . . . ?
S1 C2 C3 C5 1.4(8) . . . . ?
C1 C2 C3 C4 -3.8(12) . . . . ?
S1 C2 C3 C4 179.5(6) . . . . ?
C2 C3 C4 O4 -177.3(7) . . . . ?
C5 C3 C4 O4 0.8(10) . . . . ?
C2 C3 C4 O3 2.7(11) . . . . ?
C5 C3 C4 O3 -179.1(7) . . . . ?
C2 C3 C5 C6 -0.3(9) . . . . ?
C4 C3 C5 C6 -178.7(7) . . . . ?
C3 C5 C6 S1 -0.9(10) . . . . ?
C2 S1 C6 C5 1.5(9) . . . . ?
C9 N1 C7 N2 0.0(6) . . . . ?
Cd1 N1 C7 N2 -169.4(3) . . . . ?
C8 N2 C7 N1 1.1(6) . . . . ?
C10 N2 C7 N1 -178.8(5) . . . . ?
C7 N2 C8 C9 -1.7(7) . . . . ?
C10 N2 C8 C9 178.2(5) . . . . ?
N2 C8 C9 N1 1.8(7) . . . . ?
C7 N1 C9 C8 -1.1(7) . . . . ?
Cd1 N1 C9 C8 168.0(4) . . . . ?
C13 N3 C10 N2 113.2(7) . . . . ?
C11 N3 C10 N2 -66.0(8) . . . . ?
C8 N2 C10 N3 97.7(8) . . . . ?
C7 N2 C10 N3 -82.4(7) . . . . ?
C12 N4 C11 N3 0.0(6) . . . . ?
Cd1 N4 C11 N3 -169.9(3) 1_565 . . . ?
C13 N3 C11 N4 0.8(6) . . . . ?
C10 N3 C11 N4 -179.9(5) . . . . ?
C11 N4 C12 C13 -0.8(7) . . . . ?
Cd1 N4 C12 C13 169.1(4) 1_565 . . . ?
N4 C12 C13 N3 1.2(7) . . . . ?
C11 N3 C13 C12 -1.2(7) . . . . ?
C10 N3 C13 C12 179.5(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O2 0.85 1.67 2.459(7) 152.3 .

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        25.49
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         1.213
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.101
_database_code_depnum_ccdc_archive 'CCDC 945061'

data_945062

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H16 Cd N4 O4 S'
_chemical_formula_weight         472.79

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                   15.539(3)
_cell_length_b                   8.9486(15)
_cell_length_c                   13.056(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.428(2)
_cell_angle_gamma                90.00
_cell_volume                     1765.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2958
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      28.19

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             944
_exptl_absorpt_coefficient_mu    1.385
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6212
_exptl_absorpt_correction_T_max  0.7322
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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 ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            3887
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.65
_diffrn_reflns_theta_max         25.50
_reflns_number_total             1630
_reflns_number_gt                1495
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_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)+(0.0264P)²+1.8282P] 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         1630
_refine_ls_number_parameters     120
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0196
_refine_ls_wR_factor_ref         0.0509
_refine_ls_wR_factor_gt          0.0492
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.5000 0.0000 0.0000 0.02257(9) Uani 1 2 d S . .
S1 S 0.5000 0.65251(8) -0.2500 0.0377(2) Uani 1 2 d S . .
O1 O 0.54864(9) 0.13440(15) -0.13520(10) 0.0269(3) Uani 1 1 d . . .
O2 O 0.45582(9) 0.24871(15) -0.05552(11) 0.0311(3) Uani 1 1 d . . .
N1 N 0.71376(11) 0.12040(19) 0.27058(13) 0.0291(4) Uani 1 1 d . . .
N2 N 0.61787(11) 0.08987(19) 0.11866(13) 0.0275(4) Uani 1 1 d . . .
C1 C 0.50003(12) 0.2445(2) -0.12485(14) 0.0213(4) Uani 1 1 d . . .
C2 C 0.49660(12) 0.3771(2) -0.19590(15) 0.0222(4) Uani 1 1 d . . .
C3 C 0.49355(16) 0.5193(2) -0.15789(19) 0.0306(5) Uani 1 1 d . . .
H3 H 0.4886 0.5410 -0.0898 0.037 Uiso 1 1 calc R . .
C4 C 0.63721(13) 0.0574(2) 0.22023(15) 0.0252(4) Uani 1 1 d . . .
H4 H 0.6021 -0.0018 0.2527 0.030 Uiso 1 1 calc R . .
C5 C 0.68587(15) 0.1803(3) 0.10368(18) 0.0386(5) Uani 1 1 d . . .
H5 H 0.6902 0.2218 0.0398 0.046 Uiso 1 1 calc R . .
C6 C 0.74529(15) 0.1991(3) 0.19668(18) 0.0417(6) Uani 1 1 d . . .
H6 H 0.7973 0.2545 0.2082 0.050 Uiso 1 1 calc R . .
C7 C 0.75140(14) 0.1152(3) 0.38496(16) 0.0354(5) Uani 1 1 d . . .
H7A H 0.8151 0.1040 0.3977 0.042 Uiso 1 1 calc R . .
H7B H 0.7282 0.0284 0.4141 0.042 Uiso 1 1 calc R . .
C8 C 0.73048(15) 0.2540(3) 0.44084(16) 0.0361(5) Uani 1 1 d . . .
H8A H 0.6668 0.2657 0.4280 0.043 Uiso 1 1 calc R . .
H8B H 0.7540 0.3409 0.4123 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 N2 2.2547(16) 5_655 ?
Cd1 N2 2.2547(16) . ?
Cd1 O2 2.3914(14) 5_655 ?
Cd1 O2 2.3914(14) . ?
Cd1 O1 2.3986(13) . ?
Cd1 O1 2.3986(13) 5_655 ?
Cd1 C1 2.7288(19) 5_655 ?
S1 C3 1.713(2) 2_654 ?
S1 C3 1.713(2) . ?
O1 C1 1.268(2) . ?
O2 C1 1.258(2) . ?
N1 C4 1.342(2) . ?
N1 C6 1.374(3) . ?
N1 C7 1.473(3) . ?
N2 C4 1.322(3) . ?
N2 C5 1.380(3) . ?
C1 C2 1.499(3) . ?
C2 C3 1.371(3) . ?
C2 C2 1.441(4) 2_654 ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 C6 1.354(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.514(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C8 1.525(4) 7_656 ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?

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
N2 Cd1 N2 180.00(13) 5_655 . ?
N2 Cd1 O2 90.38(6) 5_655 5_655 ?
N2 Cd1 O2 89.62(6) . 5_655 ?
N2 Cd1 O2 89.62(6) 5_655 . ?
N2 Cd1 O2 90.38(6) . . ?
O2 Cd1 O2 180.00(7) 5_655 . ?
N2 Cd1 O1 91.02(5) 5_655 . ?
N2 Cd1 O1 88.98(5) . . ?
O2 Cd1 O1 124.92(4) 5_655 . ?
O2 Cd1 O1 55.08(4) . . ?
N2 Cd1 O1 88.98(5) 5_655 5_655 ?
N2 Cd1 O1 91.02(5) . 5_655 ?
O2 Cd1 O1 55.08(4) 5_655 5_655 ?
O2 Cd1 O1 124.92(4) . 5_655 ?
O1 Cd1 O1 180.00(8) . 5_655 ?
N2 Cd1 C1 90.67(6) 5_655 5_655 ?
N2 Cd1 C1 89.33(6) . 5_655 ?
O2 Cd1 C1 27.44(5) 5_655 5_655 ?
O2 Cd1 C1 152.56(5) . 5_655 ?
O1 Cd1 C1 152.32(5) . 5_655 ?
O1 Cd1 C1 27.68(5) 5_655 5_655 ?
C3 S1 C3 91.79(15) 2_654 . ?
C1 O1 Cd1 90.80(11) . . ?
C1 O2 Cd1 91.39(11) . . ?
C4 N1 C6 106.95(17) . . ?
C4 N1 C7 125.56(17) . . ?
C6 N1 C7 127.30(17) . . ?
C4 N2 C5 105.54(17) . . ?
C4 N2 Cd1 124.74(13) . . ?
C5 N2 Cd1 129.65(14) . . ?
O2 C1 O1 122.56(17) . . ?
O2 C1 C2 118.37(16) . . ?
O1 C1 C2 119.05(16) . . ?
C3 C2 C2 111.81(12) . 2_654 ?
C3 C2 C1 120.65(18) . . ?
C2 C2 C1 127.34(10) 2_654 . ?
C2 C3 S1 112.29(17) . . ?
C2 C3 H3 123.9 . . ?
S1 C3 H3 123.9 . . ?
N2 C4 N1 111.58(17) . . ?
N2 C4 H4 124.2 . . ?
N1 C4 H4 124.2 . . ?
C6 C5 N2 109.32(19) . . ?
C6 C5 H5 125.3 . . ?
N2 C5 H5 125.3 . . ?
C5 C6 N1 106.61(18) . . ?
C5 C6 H6 126.7 . . ?
N1 C6 H6 126.7 . . ?
N1 C7 C8 112.56(18) . . ?
N1 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
N1 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C7 C8 C8 111.7(2) . 7_656 ?
C7 C8 H8A 109.3 . . ?
C8 C8 H8A 109.3 7_656 . ?
C7 C8 H8B 109.3 . . ?
C8 C8 H8B 109.3 7_656 . ?
H8A C8 H8B 107.9 . . ?

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
N2 Cd1 O1 C1 86.63(11) 5_655 . . . ?
N2 Cd1 O1 C1 -93.37(11) . . . . ?
O2 Cd1 O1 C1 177.80(10) 5_655 . . . ?
O2 Cd1 O1 C1 -2.20(10) . . . . ?
O1 Cd1 O1 C1 0(100) 5_655 . . . ?
C1 Cd1 O1 C1 180.0 5_655 . . . ?
N2 Cd1 O2 C1 -89.28(11) 5_655 . . . ?
N2 Cd1 O2 C1 90.72(11) . . . . ?
O2 Cd1 O2 C1 43(100) 5_655 . . . ?
O1 Cd1 O2 C1 2.22(10) . . . . ?
O1 Cd1 O2 C1 -177.78(10) 5_655 . . . ?
C1 Cd1 O2 C1 180.0 5_655 . . . ?
N2 Cd1 N2 C4 0(100) 5_655 . . . ?
O2 Cd1 N2 C4 -53.62(17) 5_655 . . . ?
O2 Cd1 N2 C4 126.38(17) . . . . ?
O1 Cd1 N2 C4 -178.55(17) . . . . ?
O1 Cd1 N2 C4 1.45(17) 5_655 . . . ?
C1 Cd1 N2 C4 -26.19(17) 5_655 . . . ?
N2 Cd1 N2 C5 0(100) 5_655 . . . ?
O2 Cd1 N2 C5 122.82(19) 5_655 . . . ?
O2 Cd1 N2 C5 -57.18(19) . . . . ?
O1 Cd1 N2 C5 -2.12(19) . . . . ?
O1 Cd1 N2 C5 177.88(19) 5_655 . . . ?
C1 Cd1 N2 C5 150.3(2) 5_655 . . . ?
Cd1 O2 C1 O1 -4.09(18) . . . . ?
Cd1 O2 C1 C2 177.53(14) . . . . ?
Cd1 O1 C1 O2 4.08(18) . . . . ?
Cd1 O1 C1 C2 -177.55(15) . . . . ?
O2 C1 C2 C3 37.5(3) . . . . ?
O1 C1 C2 C3 -141.0(2) . . . . ?
O2 C1 C2 C2 -148.1(2) . . . 2_654 ?
O1 C1 C2 C2 33.4(3) . . . 2_654 ?
C2 C2 C3 S1 -0.7(3) 2_654 . . . ?
C1 C2 C3 S1 174.51(15) . . . . ?
C3 S1 C3 C2 0.26(11) 2_654 . . . ?
C5 N2 C4 N1 -0.6(2) . . . . ?
Cd1 N2 C4 N1 176.57(13) . . . . ?
C6 N1 C4 N2 0.4(2) . . . . ?
C7 N1 C4 N2 175.60(18) . . . . ?
C4 N2 C5 C6 0.6(3) . . . . ?
Cd1 N2 C5 C6 -176.37(16) . . . . ?
N2 C5 C6 N1 -0.4(3) . . . . ?
C4 N1 C6 C5 0.0(3) . . . . ?
C7 N1 C6 C5 -175.1(2) . . . . ?
C4 N1 C7 C8 -97.1(2) . . . . ?
C6 N1 C7 C8 77.2(3) . . . . ?
N1 C7 C8 C8 179.6(2) . . . 7_656 ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.076
_database_code_depnum_ccdc_archive 'CCDC 945062'


data_945063



_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

 ?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         ?

_chemical_formula_sum            
'C16 H18 Cd N4 O5 S'

_chemical_formula_weight         490.80



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'
Cd Cd -0.8075 1.2024 '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                   16.714(6)

_cell_length_b                   16.289(6)

_cell_length_c                   13.976(5)

_cell_angle_alpha                90.00

_cell_angle_beta                 95.587(3)

_cell_angle_gamma                90.00

_cell_volume                     3787(2)

_cell_formula_units_Z            8

_cell_measurement_temperature    296(2)

_cell_measurement_reflns_used    8303

_cell_measurement_theta_min      2.36

_cell_measurement_theta_max      28.18



_exptl_crystal_description       block

_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.32

_exptl_crystal_size_mid          0.25

_exptl_crystal_size_min          0.20

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.722

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1968

_exptl_absorpt_coefficient_mu    1.299

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.6813

_exptl_absorpt_correction_T_max  0.7812

_exptl_absorpt_process_details   sadabs



_exptl_special_details           
;

 ?

;



_diffrn_ambient_temperature      296(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 ?

_diffrn_standards_number         0

_diffrn_standards_interval_count 0

_diffrn_standards_interval_time  0

_diffrn_standards_decay_%        0

_diffrn_reflns_number            12446

_diffrn_reflns_av_R_equivalents  0.0140

_diffrn_reflns_av_unetI/netI     0.0125

_diffrn_reflns_limit_h_min       -19

_diffrn_reflns_limit_h_max       19

_diffrn_reflns_limit_k_min       -19

_diffrn_reflns_limit_k_max       19

_diffrn_reflns_limit_l_min       -16

_diffrn_reflns_limit_l_max       16

_diffrn_reflns_theta_min         2.36

_diffrn_reflns_theta_max         24.99

_reflns_number_total             3341

_reflns_number_gt                3082

_reflns_threshold_expression     >2sigma(I)



_computing_data_collection       'Bruker SMART'

_computing_cell_refinement       'Bruker SMART'

_computing_data_reduction        'Bruker SAINT'

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_computing_molecular_graphics    'Bruker SHELXTL'

_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)+(0.0624P)²+52.5680P] 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         3341

_refine_ls_number_parameters     244

_refine_ls_number_restraints     43

_refine_ls_R_factor_all          0.0548

_refine_ls_R_factor_gt           0.0516

_refine_ls_wR_factor_ref         0.1363

_refine_ls_wR_factor_gt          0.1329

_refine_ls_goodness_of_fit_ref   1.037

_refine_ls_restrained_S_all      1.232

_refine_ls_shift/su_max          0.047

_refine_ls_shift/su_mean         0.001



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 0.41990(3) 0.24462(3) 0.45975(3) 0.0291(2) Uani 1 1 d . . .
S1 S 0.23997(16) 0.16554(19) 0.12815(18) 0.0712(6) Uani 1 1 d U . .
O1 O 0.2948(3) 0.2233(4) 0.3967(4) 0.0464(13) Uani 1 1 d . . .
O2 O 0.3736(3) 0.1958(3) 0.2827(3) 0.0396(11) Uani 1 1 d . . .
O3 O 0.1148(3) 0.2914(4) 0.3783(4) 0.0534(14) Uani 1 1 d . . .
O4 O 0.1143(3) 0.1610(4) 0.4187(4) 0.0493(13) Uani 1 1 d . . .
O6 O 0.2486(5) 0.0902(4) 0.5554(5) 0.0741(19) Uani 1 1 d . . .
H2W H 0.2647 0.1341 0.5840 0.111 Uiso 1 1 d R . .
H1W H 0.2097 0.1131 0.5218 0.111 Uiso 1 1 d R . .
N1 N 0.4941(3) 0.3435(3) 0.3988(4) 0.0310(12) Uani 1 1 d . . .
N2 N 0.5908(3) 0.4072(4) 0.3327(4) 0.0333(12) Uani 1 1 d . . .
N3 N 0.9129(3) 0.4483(4) 0.4381(5) 0.0389(14) Uani 1 1 d . . .
N4 N 0.9892(3) 0.3556(4) 0.5166(4) 0.0358(13) Uani 1 1 d . . .
C1 C 0.2316(4) 0.1904(5) 0.2446(6) 0.0470(10) Uani 1 1 d DU . .
C2 C 0.1526(4) 0.1943(5) 0.2628(5) 0.0455(10) Uani 1 1 d DU . .
C3 C 0.0928(5) 0.1734(5) 0.1773(5) 0.0469(10) Uani 1 1 d DU . .
H3 H 0.0370 0.1715 0.1745 0.056 Uiso 1 1 calc R . .
C4 C 0.1420(5) 0.1577(6) 0.1039(6) 0.0574(10) Uani 1 1 d DU . .
H4 H 0.1198 0.1432 0.0426 0.069 Uiso 1 1 calc R . .
C6 C 0.1268(4) 0.2174(5) 0.3607(5) 0.0382(16) Uani 1 1 d . . .
C5 C 0.3054(4) 0.2040(4) 0.3113(4) 0.0302(13) Uani 1 1 d . . .
C7 C 0.4861(4) 0.4266(4) 0.4121(5) 0.0383(15) Uani 1 1 d . . .
H7 H 0.4461 0.4515 0.4439 0.046 Uiso 1 1 calc R . .
C8 C 0.5455(4) 0.4666(4) 0.3717(5) 0.0404(16) Uani 1 1 d . . .
H8 H 0.5540 0.5230 0.3706 0.048 Uiso 1 1 calc R . .
C9 C 0.5576(4) 0.3345(4) 0.3499(5) 0.0332(14) Uani 1 1 d . . .
H9 H 0.5766 0.2842 0.3301 0.040 Uiso 1 1 calc R . .
C10 C 0.6628(4) 0.4209(5) 0.2824(5) 0.0416(17) Uani 1 1 d . . .
H10A H 0.6520 0.4642 0.2353 0.050 Uiso 1 1 calc R . .
H10B H 0.6749 0.3712 0.2483 0.050 Uiso 1 1 calc R . .
C11 C 0.7351(4) 0.4443(5) 0.3509(5) 0.0444(17) Uani 1 1 d . . .
H11A H 0.7465 0.4008 0.3976 0.053 Uiso 1 1 calc R . .
H11B H 0.7230 0.4938 0.3854 0.053 Uiso 1 1 calc R . .
C12 C 0.8091(4) 0.4591(5) 0.2967(6) 0.0447(18) Uani 1 1 d . . .
H12A H 0.8276 0.4069 0.2738 0.054 Uiso 1 1 calc R . .
H12B H 0.7938 0.4932 0.2410 0.054 Uiso 1 1 calc R . .
C13 C 0.8779(4) 0.5003(5) 0.3581(6) 0.051(2) Uani 1 1 d . . .
H13A H 0.9197 0.5146 0.3176 0.061 Uiso 1 1 calc R . .
H13B H 0.8584 0.5508 0.3843 0.061 Uiso 1 1 calc R . .
C14 C 0.8927(4) 0.4487(5) 0.5310(6) 0.0438(17) Uani 1 1 d . . .
H14 H 0.8542 0.4814 0.5560 0.053 Uiso 1 1 calc R . .
C15 C 0.9404(4) 0.3918(4) 0.5789(6) 0.0405(16) Uani 1 1 d . . .
H15 H 0.9403 0.3791 0.6437 0.049 Uiso 1 1 calc R . .
C17 C 0.9705(4) 0.3916(5) 0.4328(5) 0.0396(16) Uani 1 1 d . . .
H17 H 0.9944 0.3793 0.3772 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 2.215(5) . ?
Cd1 N4 2.233(6) 7_656 ?
Cd1 N1 2.251(5) . ?
Cd1 O4 2.401(5) 7_556 ?
Cd1 O3 2.462(6) 7_556 ?
Cd1 O2 2.642(5) . ?
S1 C4 1.644(9) . ?
S1 C1 1.696(8) . ?
O1 C5 1.263(8) . ?
O2 C5 1.251(8) . ?
O3 C6 1.249(10) . ?
O3 Cd1 2.462(6) 7_556 ?
O4 C6 1.256(9) . ?
O4 Cd1 2.401(5) 7_556 ?
O6 H2W 0.8501 . ?
O6 H1W 0.8500 . ?
N1 C9 1.325(8) . ?
N1 C7 1.374(9) . ?
N2 C9 1.340(9) . ?
N2 C8 1.373(9) . ?
N2 C10 1.469(8) . ?
N3 C17 1.341(9) . ?
N3 C14 1.373(10) . ?
N3 C13 1.477(9) . ?
N4 C17 1.319(9) . ?
N4 C15 1.381(9) . ?
N4 Cd1 2.233(6) 7_656 ?
C1 C2 1.371(8) . ?
C1 C5 1.488(10) . ?
C2 C3 1.519(8) . ?
C2 C6 1.522(10) . ?
C3 C4 1.400(9) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C7 C8 1.357(10) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.516(10) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.531(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.522(11) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.355(11) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C17 H17 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 N4 123.1(2) . 7_656 ?
O1 Cd1 N1 119.7(2) . . ?
N4 Cd1 N1 100.8(2) 7_656 . ?
O1 Cd1 O4 95.80(19) . 7_556 ?
N4 Cd1 O4 124.7(2) 7_656 7_556 ?
N1 Cd1 O4 89.29(19) . 7_556 ?
O1 Cd1 O3 91.74(19) . 7_556 ?
N4 Cd1 O3 84.70(19) 7_656 7_556 ?
N1 Cd1 O3 135.0(2) . 7_556 ?
O4 Cd1 O3 53.72(19) 7_556 7_556 ?
O1 Cd1 O2 53.23(16) . . ?
N4 Cd1 O2 92.95(19) 7_656 . ?
N1 Cd1 O2 89.03(17) . . ?
O4 Cd1 O2 141.92(18) 7_556 . ?
O3 Cd1 O2 135.68(18) 7_556 . ?
C4 S1 C1 92.5(4) . . ?
C5 O1 Cd1 101.6(4) . . ?
C5 O2 Cd1 82.0(4) . . ?
C6 O3 Cd1 90.5(5) . 7_556 ?
C6 O4 Cd1 93.1(4) . 7_556 ?
H2W O6 H1W 94.8 . . ?
C9 N1 C7 105.9(6) . . ?
C9 N1 Cd1 127.9(5) . . ?
C7 N1 Cd1 126.1(4) . . ?
C9 N2 C8 107.4(5) . . ?
C9 N2 C10 126.4(6) . . ?
C8 N2 C10 126.3(6) . . ?
C17 N3 C14 107.4(6) . . ?
C17 N3 C13 126.0(7) . . ?
C14 N3 C13 126.7(6) . . ?
C17 N4 C15 105.5(6) . . ?
C17 N4 Cd1 123.7(5) . 7_656 ?
C15 N4 Cd1 130.8(5) . 7_656 ?
C2 C1 C5 129.2(7) . . ?
C2 C1 S1 111.0(6) . . ?
C5 C1 S1 119.8(5) . . ?
C1 C2 C3 114.6(7) . . ?
C1 C2 C6 122.7(6) . . ?
C3 C2 C6 122.7(6) . . ?
C4 C3 C2 103.2(7) . . ?
C4 C3 H3 128.4 . . ?
C2 C3 H3 128.4 . . ?
C3 C4 S1 118.6(7) . . ?
C3 C4 H4 120.7 . . ?
S1 C4 H4 120.7 . . ?
O3 C6 O4 122.6(7) . . ?
O3 C6 C2 118.7(7) . . ?
O4 C6 C2 118.6(7) . . ?
O2 C5 O1 122.9(6) . . ?
O2 C5 C1 120.6(6) . . ?
O1 C5 C1 116.5(6) . . ?
C8 C7 N1 109.4(6) . . ?
C8 C7 H7 125.3 . . ?
N1 C7 H7 125.3 . . ?
C7 C8 N2 106.3(6) . . ?
C7 C8 H8 126.9 . . ?
N2 C8 H8 126.9 . . ?
N1 C9 N2 111.1(6) . . ?
N1 C9 H9 124.4 . . ?
N2 C9 H9 124.4 . . ?
N2 C10 C11 112.1(6) . . ?
N2 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
N2 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C10 C11 C12 111.1(6) . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C13 C12 C11 113.1(7) . . ?
C13 C12 H12A 109.0 . . ?
C11 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
C11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
N3 C13 C12 113.3(6) . . ?
N3 C13 H13A 108.9 . . ?
C12 C13 H13A 108.9 . . ?
N3 C13 H13B 108.9 . . ?
C12 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C15 C14 N3 106.1(6) . . ?
C15 C14 H14 127.0 . . ?
N3 C14 H14 127.0 . . ?
C14 C15 N4 109.6(7) . . ?
C14 C15 H15 125.2 . . ?
N4 C15 H15 125.2 . . ?
N4 C17 N3 111.5(6) . . ?
N4 C17 H17 124.3 . . ?
N3 C17 H17 124.3 . . ?



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







































































N4 Cd1 O1 C5 -67.9(5) 7_656 . . . ?
N1 Cd1 O1 C5 61.1(5) . . . . ?
O4 Cd1 O1 C5 153.6(5) 7_556 . . . ?
O3 Cd1 O1 C5 -152.7(5) 7_556 . . . ?
O2 Cd1 O1 C5 -2.2(4) . . . . ?
O1 Cd1 O2 C5 2.2(4) . . . . ?
N4 Cd1 O2 C5 132.3(4) 7_656 . . . ?
N1 Cd1 O2 C5 -126.9(4) . . . . ?
O4 Cd1 O2 C5 -39.3(5) 7_556 . . . ?
O3 Cd1 O2 C5 46.9(5) 7_556 . . . ?
O1 Cd1 N1 C9 -111.0(5) . . . . ?
N4 Cd1 N1 C9 27.5(6) 7_656 . . . ?
O4 Cd1 N1 C9 152.7(5) 7_556 . . . ?
O3 Cd1 N1 C9 120.8(5) 7_556 . . . ?
O2 Cd1 N1 C9 -65.3(5) . . . . ?
O1 Cd1 N1 C7 74.8(6) . . . . ?
N4 Cd1 N1 C7 -146.7(5) 7_656 . . . ?
O4 Cd1 N1 C7 -21.5(6) 7_556 . . . ?
O3 Cd1 N1 C7 -53.4(6) 7_556 . . . ?
O2 Cd1 N1 C7 120.5(5) . . . . ?
C4 S1 C1 C2 -1.5(7) . . . . ?
C4 S1 C1 C5 178.0(7) . . . . ?
C5 C1 C2 C3 -177.7(7) . . . . ?
S1 C1 C2 C3 1.8(9) . . . . ?
C5 C1 C2 C6 2.1(13) . . . . ?
S1 C1 C2 C6 -178.4(6) . . . . ?
C1 C2 C3 C4 -1.1(10) . . . . ?
C6 C2 C3 C4 179.1(8) . . . . ?
C2 C3 C4 S1 0.0(9) . . . . ?
C1 S1 C4 C3 0.9(8) . . . . ?
Cd1 O3 C6 O4 3.9(7) 7_556 . . . ?
Cd1 O3 C6 C2 -179.9(5) 7_556 . . . ?
Cd1 O4 C6 O3 -4.0(7) 7_556 . . . ?
Cd1 O4 C6 C2 179.8(5) 7_556 . . . ?
C1 C2 C6 O3 89.8(9) . . . . ?
C3 C2 C6 O3 -90.5(9) . . . . ?
C1 C2 C6 O4 -93.9(9) . . . . ?
C3 C2 C6 O4 85.9(9) . . . . ?
Cd1 O2 C5 O1 -3.7(6) . . . . ?
Cd1 O2 C5 C1 176.8(6) . . . . ?
Cd1 O1 C5 O2 4.4(8) . . . . ?
Cd1 O1 C5 C1 -176.0(5) . . . . ?
C2 C1 C5 O2 178.2(8) . . . . ?
S1 C1 C5 O2 -1.3(10) . . . . ?
C2 C1 C5 O1 -1.4(12) . . . . ?
S1 C1 C5 O1 179.2(6) . . . . ?
C9 N1 C7 C8 -0.6(8) . . . . ?
Cd1 N1 C7 C8 174.7(5) . . . . ?
N1 C7 C8 N2 0.1(8) . . . . ?
C9 N2 C8 C7 0.4(8) . . . . ?
C10 N2 C8 C7 -179.0(6) . . . . ?
C7 N1 C9 N2 0.8(7) . . . . ?
Cd1 N1 C9 N2 -174.3(4) . . . . ?
C8 N2 C9 N1 -0.8(8) . . . . ?
C10 N2 C9 N1 178.6(6) . . . . ?
C9 N2 C10 C11 -106.0(8) . . . . ?
C8 N2 C10 C11 73.3(9) . . . . ?
N2 C10 C11 C12 -179.4(6) . . . . ?
C10 C11 C12 C13 167.6(7) . . . . ?
C17 N3 C13 C12 85.4(9) . . . . ?
C14 N3 C13 C12 -94.5(9) . . . . ?
C11 C12 C13 N3 66.3(9) . . . . ?
C17 N3 C14 C15 0.6(8) . . . . ?
C13 N3 C14 C15 -179.5(7) . . . . ?
N3 C14 C15 N4 -0.7(8) . . . . ?
C17 N4 C15 C14 0.5(8) . . . . ?
Cd1 N4 C15 C14 -178.0(5) 7_656 . . . ?
C15 N4 C17 N3 -0.1(8) . . . . ?
Cd1 N4 C17 N3 178.5(4) 7_656 . . . ?
C14 N3 C17 N4 -0.3(8) . . . . ?
C13 N3 C17 N4 179.8(6) . . . . ?



loop_

_geom_hbond_atom_site_label_D

_geom_hbond_atom_site_label_H

_geom_hbond_atom_site_label_A

_geom_hbond_distance_DH

_geom_hbond_distance_HA

_geom_hbond_distance_DA

_geom_hbond_angle_DHA

_geom_hbond_site_symmetry_A



O6 H2W O3 0.85 2.37 3.063(10) 139.5 7_556
O6 H2W O1 0.85 2.55 3.208(9) 134.9 7_556
O6 H1W O4 0.85 2.19 3.030(9) 172.0 .



_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full        24.99

_diffrn_measured_fraction_theta_full 0.998

_refine_diff_density_max         2.720

_refine_diff_density_min         -1.971

_refine_diff_density_rms         0.126

_database_code_depnum_ccdc_archive 'CCDC 945063'


data_975442



_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

 ?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         ?

_chemical_formula_sum            
'C17 H13 Cd N5 O5 S'

_chemical_formula_weight         511.78



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'
Cd Cd -0.8075 1.2024 '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           Tetragonal

_symmetry_space_group_name_H-M   I-42d



loop_

_symmetry_equiv_pos_as_xyz
















'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'



_cell_length_a                   9.4730(11)

_cell_length_b                   9.4730(11)

_cell_length_c                   42.894(10)

_cell_angle_alpha                90.00

_cell_angle_beta                 90.00

_cell_angle_gamma                90.00

_cell_volume                     3849.2(11)

_cell_formula_units_Z            8

_cell_measurement_temperature    296(2)

_cell_measurement_reflns_used    3308

_cell_measurement_theta_min      2.58

_cell_measurement_theta_max      28.03



_exptl_crystal_description       block

_exptl_crystal_colour            yellow

_exptl_crystal_size_max          0.34

_exptl_crystal_size_mid          0.24

_exptl_crystal_size_min          0.20

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.766

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             2032

_exptl_absorpt_coefficient_mu    1.284

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.696

_exptl_absorpt_correction_T_max  0.772

_exptl_absorpt_process_details   sadabs



_exptl_special_details           
;

 ?

;



_diffrn_ambient_temperature      296(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 ?

_diffrn_standards_number         0

_diffrn_standards_interval_count 0

_diffrn_standards_interval_time  0

_diffrn_standards_decay_%        0

_diffrn_reflns_number            6879

_diffrn_reflns_av_R_equivalents  0.0526

_diffrn_reflns_av_unetI/netI     0.0378

_diffrn_reflns_limit_h_min       -11

_diffrn_reflns_limit_h_max       11

_diffrn_reflns_limit_k_min       -11

_diffrn_reflns_limit_k_max       7

_diffrn_reflns_limit_l_min       -41

_diffrn_reflns_limit_l_max       51

_diffrn_reflns_theta_min         2.58

_diffrn_reflns_theta_max         25.49

_reflns_number_total             1798

_reflns_number_gt                1626

_reflns_threshold_expression     >2sigma(I)



_computing_data_collection       'Bruker SMART'

_computing_cell_refinement       'Bruker SMART'

_computing_data_reduction        'Bruker SAINT'

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_computing_molecular_graphics    'Bruker SHELXTL'

_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+0.0000P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_primary     direct

_atom_sites_solution_secondary   difmap

_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    CONSTR

_refine_ls_extinction_method     none

_refine_ls_extinction_coef       ?

_refine_ls_abs_structure_details 
'Flack H D (1983), Acta Cryst. A39, 876-881'

_refine_ls_abs_structure_Flack   -0.06(6)

_refine_ls_number_reflns         1798

_refine_ls_number_parameters     126

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.0360

_refine_ls_R_factor_gt           0.0330

_refine_ls_wR_factor_ref         0.0904

_refine_ls_wR_factor_gt          0.0890

_refine_ls_goodness_of_fit_ref   1.253

_refine_ls_restrained_S_all      1.253

_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 0.0000 1.0000 0.678791(8) 0.02309(16) Uani 1 2 d S . .
S1 S 0.6134(2) 1.2500 0.6250 0.0602(7) Uani 1 2 d S . .
O1 O 0.1320(4) 1.0991(4) 0.63813(9) 0.0420(6) Uani 1 1 d . . .
O2 O 0.2266(4) 1.1366(4) 0.68420(9) 0.0420(6) Uani 1 1 d . . .
O3 O 0.4087(8) 0.1530(8) 0.73157(16) 0.0420(6) Uani 0.50 1 d P . .
H2W H 0.4818 0.1357 0.7424 0.063 Uiso 0.50 1 d PR . .
H1W H 0.3523 0.1463 0.7162 0.063 Uiso 0.50 1 d PR . .
N1 N 0.0000 1.0000 0.73565(11) 0.0263(10) Uani 1 2 d S . .
N2 N -0.1253(4) 0.7741(4) 0.79995(9) 0.0261(9) Uani 1 1 d . . .
N3 N -0.2857(4) 0.6205(4) 0.81497(10) 0.0298(10) Uani 1 1 d . . .
C1 C 0.4899(8) 1.1853(6) 0.64938(12) 0.0447(13) Uani 1 1 d . . .
H1 H 0.5102 1.1368 0.6677 0.054 Uiso 1 1 calc R . .
C2 C 0.3550(5) 1.2130(5) 0.63894(12) 0.0281(11) Uani 1 1 d . . .
C3 C 0.2294(5) 1.1473(5) 0.65488(12) 0.0291(11) Uani 1 1 d . . .
C4 C -0.0578(5) 0.8937(5) 0.75139(13) 0.0288(10) Uani 1 1 d . . .
H4 H -0.0976 0.8190 0.7404 0.035 Uiso 1 1 calc R . .
C5 C -0.0605(5) 0.8911(5) 0.78370(11) 0.0253(10) Uani 1 1 d . . .
C6 C 0.0000 1.0000 0.80080(13) 0.0290(13) Uani 1 2 d S . .
H6 H 0.0000 1.0000 0.8225 0.035 Uiso 1 2 calc SR . .
C7 C -0.0654(6) 0.6924(6) 0.82281(12) 0.0346(12) Uani 1 1 d . . .
H7 H 0.0263 0.6992 0.8304 0.042 Uiso 1 1 calc R . .
C8 C -0.1647(5) 0.6012(6) 0.83202(13) 0.0330(12) Uani 1 1 d . . .
H8 H -0.1533 0.5343 0.8477 0.040 Uiso 1 1 calc R . .
C9 C -0.2597(6) 0.7263(5) 0.79578(13) 0.0309(12) Uani 1 1 d . . .
H9 H -0.3238 0.7629 0.7815 0.037 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 2.342(4) 2_575 ?
Cd1 O1 2.342(4) . ?
Cd1 N3 2.345(4) 11_456 ?
Cd1 N3 2.345(4) 12_566 ?
Cd1 N1 2.439(5) . ?
Cd1 O2 2.517(4) . ?
Cd1 O2 2.517(4) 2_575 ?
S1 C1 1.685(7) . ?
S1 C1 1.685(7) 14_475 ?
O1 C3 1.256(6) . ?
O2 C3 1.262(6) . ?
O3 H2W 0.8497 . ?
O3 H1W 0.8500 . ?
N1 C4 1.330(6) 2_575 ?
N1 C4 1.330(6) . ?
N2 C9 1.363(7) . ?
N2 C7 1.372(6) . ?
N2 C5 1.446(6) . ?
N3 C9 1.320(6) . ?
N3 C8 1.372(6) . ?
N3 Cd1 2.345(4) 11_356 ?
C1 C2 1.379(9) . ?
C1 H1 0.9300 . ?
C2 C2 1.386(10) 14_475 ?
C2 C3 1.506(7) . ?
C4 C5 1.386(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.389(6) . ?
C6 C5 1.389(6) 2_575 ?
C6 H6 0.9300 . ?
C7 C8 1.337(7) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 H9 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 83.76(19) 2_575 . ?
O1 Cd1 N3 89.88(15) 2_575 11_456 ?
O1 Cd1 N3 99.91(14) . 11_456 ?
O1 Cd1 N3 99.91(14) 2_575 12_566 ?
O1 Cd1 N3 89.88(15) . 12_566 ?
N3 Cd1 N3 166.9(2) 11_456 12_566 ?
O1 Cd1 N1 138.12(10) 2_575 . ?
O1 Cd1 N1 138.12(10) . . ?
N3 Cd1 N1 83.45(10) 11_456 . ?
N3 Cd1 N1 83.45(10) 12_566 . ?
O1 Cd1 O2 136.88(13) 2_575 . ?
O1 Cd1 O2 53.66(13) . . ?
N3 Cd1 O2 91.11(15) 11_456 . ?
N3 Cd1 O2 87.69(15) 12_566 . ?
N1 Cd1 O2 84.71(9) . . ?
O1 Cd1 O2 53.66(13) 2_575 2_575 ?
O1 Cd1 O2 136.88(13) . 2_575 ?
N3 Cd1 O2 87.69(15) 11_456 2_575 ?
N3 Cd1 O2 91.11(15) 12_566 2_575 ?
N1 Cd1 O2 84.71(9) . 2_575 ?
O2 Cd1 O2 169.42(17) . 2_575 ?
C1 S1 C1 92.0(4) . 14_475 ?
C3 O1 Cd1 96.5(3) . . ?
C3 O2 Cd1 88.2(3) . . ?
H2W O3 H1W 157.1 . . ?
C4 N1 C4 119.0(6) 2_575 . ?
C4 N1 Cd1 120.5(3) 2_575 . ?
C4 N1 Cd1 120.5(3) . . ?
C9 N2 C7 107.0(4) . . ?
C9 N2 C5 126.0(4) . . ?
C7 N2 C5 127.0(4) . . ?
C9 N3 C8 106.1(4) . . ?
C9 N3 Cd1 127.0(4) . 11_356 ?
C8 N3 Cd1 126.7(3) . 11_356 ?
C2 C1 S1 111.9(4) . . ?
C2 C1 H1 124.1 . . ?
S1 C1 H1 124.1 . . ?
C1 C2 C2 112.1(3) . 14_475 ?
C1 C2 C3 120.3(5) . . ?
C2 C2 C3 126.9(3) 14_475 . ?
O1 C3 O2 121.7(5) . . ?
O1 C3 C2 118.1(5) . . ?
O2 C3 C2 120.2(5) . . ?
N1 C4 C5 121.9(5) . . ?
N1 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C4 C5 C6 120.5(4) . . ?
C4 C5 N2 120.2(4) . . ?
C6 C5 N2 119.3(4) . . ?
C5 C6 C5 116.3(5) . 2_575 ?
C5 C6 H6 121.9 . . ?
C5 C6 H6 121.9 2_575 . ?
C8 C7 N2 106.6(4) . . ?
C8 C7 H7 126.7 . . ?
N2 C7 H7 126.7 . . ?
C7 C8 N3 110.1(4) . . ?
C7 C8 H8 124.9 . . ?
N3 C8 H8 124.9 . . ?
N3 C9 N2 110.2(5) . . ?
N3 C9 H9 124.9 . . ?
N2 C9 H9 124.9 . . ?



loop_

_geom_hbond_atom_site_label_D

_geom_hbond_atom_site_label_H

_geom_hbond_atom_site_label_A

_geom_hbond_distance_DH

_geom_hbond_distance_HA

_geom_hbond_distance_DA

_geom_hbond_angle_DHA

_geom_hbond_site_symmetry_A


O3 H2W O3 0.85 2.01 2.863(12) 178.8 11_556
O3 H1W O2 0.85 1.82 2.670(8) 177.7 1_545



_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full        25.49

_diffrn_measured_fraction_theta_full 0.998

_refine_diff_density_max         0.780

_refine_diff_density_min         -0.663

_refine_diff_density_rms         0.108

_database_code_depnum_ccdc_archive 'CCDC 975442'


data_975443



_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

 ?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         ?

_chemical_formula_sum            
'C17 H12 Cd N5 O5 S'

_chemical_formula_weight         510.78



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'
Cd Cd -0.8075 1.2024 '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           Tetragonal

_symmetry_space_group_name_H-M   I-42d



loop_

_symmetry_equiv_pos_as_xyz
















'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'



_cell_length_a                   9.4643(12)

_cell_length_b                   9.4643(12)

_cell_length_c                   42.890(11)

_cell_angle_alpha                90.00

_cell_angle_beta                 90.00

_cell_angle_gamma                90.00

_cell_volume                     3841.8(12)

_cell_formula_units_Z            8

_cell_measurement_temperature    296(2)

_cell_measurement_reflns_used    8009

_cell_measurement_theta_min      2.58

_cell_measurement_theta_max      28.19



_exptl_crystal_description       BLOCK

_exptl_crystal_colour            COLORLESS

_exptl_crystal_size_max          0.41

_exptl_crystal_size_mid          0.35

_exptl_crystal_size_min          0.28

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.766

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             2024

_exptl_absorpt_coefficient_mu    1.286

_exptl_absorpt_correction_type   MULTI-SCAN

_exptl_absorpt_correction_T_min  0.6207

_exptl_absorpt_correction_T_max  0.7147

_exptl_absorpt_process_details   SADABS



_exptl_special_details           
;

 ?

;



_diffrn_ambient_temperature      296(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 ?

_diffrn_standards_number         0

_diffrn_standards_interval_count 0

_diffrn_standards_interval_time  0

_diffrn_standards_decay_%        0

_diffrn_reflns_number            1795

_diffrn_reflns_av_R_equivalents  0.0000

_diffrn_reflns_av_unetI/netI     0.0203

_diffrn_reflns_limit_h_min       -8

_diffrn_reflns_limit_h_max       8

_diffrn_reflns_limit_k_min       0

_diffrn_reflns_limit_k_max       11

_diffrn_reflns_limit_l_min       0

_diffrn_reflns_limit_l_max       51

_diffrn_reflns_theta_min         2.58

_diffrn_reflns_theta_max         25.50

_reflns_number_total             1795

_reflns_number_gt                1714

_reflns_threshold_expression     >2sigma(I)



_computing_data_collection       'Bruker SMART'

_computing_cell_refinement       'Bruker SMART'

_computing_data_reduction        'Bruker SAINT'

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_computing_molecular_graphics    'Bruker SHELXTL'

_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)+(0.0457P)²+26.1654P] 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_abs_structure_details 
'Flack H D (1983), Acta Cryst. A39, 876-881'

_refine_ls_abs_structure_Flack   1.02(7)

_refine_ls_number_reflns         1795

_refine_ls_number_parameters     141

_refine_ls_number_restraints     32

_refine_ls_R_factor_all          0.0381

_refine_ls_R_factor_gt           0.0367

_refine_ls_wR_factor_ref         0.0970

_refine_ls_wR_factor_gt          0.0962

_refine_ls_goodness_of_fit_ref   1.107

_refine_ls_restrained_S_all      1.145

_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 0.0000 1.0000 0.679484(10) 0.02146(17) Uani 1 2 d S . 1
N1 N 0.0000 1.0000 0.73604(12) 0.0247(11) Uani 1 2 d S . 1
N2 N -0.1235(5) 0.7723(5) 0.79999(11) 0.0274(10) Uani 1 1 d . . 1
C8 C -0.1650(7) 0.6010(7) 0.83361(14) 0.0316(14) Uani 1 1 d . . 1
O1 O 0.1306(5) 1.0998(5) 0.63907(10) 0.0327(10) Uani 1 1 d . A 1
O2 O 0.2347(6) 1.1333(7) 0.68394(11) 0.0609(17) Uani 1 1 d . A 1
O3 O 0.5963(9) 0.8405(9) 0.73418(17) 0.0289(18) Uani 0.50 1 d P B 1
H1W H 0.6150 0.9165 0.7439 0.043 Uiso 0.50 1 d PR B 1
H2W H 0.5770 0.8434 0.7148 0.043 Uiso 0.50 1 d PR B 1
S1 S 0.5232(4) 1.1815(8) 0.65061(13) 0.0395(7) Uani 0.50 1 d PU . 1
C1 C 0.5917(11) 1.2500 0.6250 0.0442(10) Uani 1 2 d SDU . .
H1 H 0.6900 1.2500 0.6250 0.066 Uiso 2.00 2 calc SPR . 1
C2 C 0.3586(7) 1.2094(7) 0.63853(14) 0.0328(9) Uani 1 1 d DU . .
C3 C 0.2318(6) 1.1453(6) 0.65505(14) 0.0297(13) Uani 1 1 d . A .
C4 C -0.0559(6) 0.8920(6) 0.75203(15) 0.0263(11) Uani 1 1 d . . .
H4 H -0.0939 0.8162 0.7411 0.032 Uiso 1 1 calc R . 1
C5 C -0.0590(6) 0.8898(6) 0.78416(13) 0.0234(11) Uani 1 1 d . . .
C6 C 0.0000 1.0000 0.80114(15) 0.0287(14) Uani 1 2 d S . .
H6 H 0.0000 1.0000 0.8228 0.034 Uiso 1 2 calc SR . .
C7 C -0.0656(7) 0.6977(7) 0.82466(15) 0.0321(13) Uani 1 1 d . . .
H7 H 0.0234 0.7107 0.8334 0.038 Uiso 1 1 calc R . 1
N3 N -0.2844(5) 0.6178(5) 0.81481(11) 0.0287(11) Uani 1 1 d . . .
C9 C -0.2550(7) 0.7203(7) 0.79543(15) 0.0300(13) Uani 1 1 d . . .
H9 H -0.3171 0.7535 0.7803 0.036 Uiso 1 1 calc R C 1
C10 C 0.5066(11) 1.186(3) 0.6476(4) 0.0395(7) Uani 0.50 1 d PDU . 2
H10 H 0.5379 1.1367 0.6651 0.047 Uiso 0.50 1 calc PR . 2






_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 2.329(4) 2_575 ?
Cd1 O1 2.329(4) . ?
Cd1 N3 2.338(5) 11_456 ?
Cd1 N3 2.338(5) 12_566 ?
Cd1 N1 2.426(5) . ?
Cd1 O2 2.562(6) 2_575 ?
Cd1 O2 2.562(6) . ?
N1 C4 1.340(6) 2_575 ?
N1 C4 1.340(6) . ?
N2 C9 1.352(8) . ?
N2 C7 1.385(8) . ?
N2 C5 1.439(7) . ?
C8 C7 1.368(9) . ?
C8 N3 1.397(8) . ?
O1 C3 1.254(8) . ?
O2 C3 1.244(8) . ?
O3 H1W 0.8500 . ?
O3 H2W 0.8499 . ?
S1 C1 1.431(7) . ?
S1 C2 1.663(8) . ?
S1 S1 2.551(8) 14_475 ?
C1 C10 1.400(10) . ?
C1 C10 1.400(10) 14_475 ?
C1 S1 1.431(7) 14_475 ?
C1 H1 0.9300 . ?
C2 C2 1.391(12) 14_475 ?
C2 C10 1.471(10) . ?
C2 C3 1.520(9) . ?
C4 C5 1.379(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.390(7) . ?
C6 C5 1.390(7) 2_575 ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
N3 C9 1.308(8) . ?
N3 Cd1 2.338(5) 11_356 ?
C9 H9 0.9300 . ?
C10 H10 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 83.8(2) 2_575 . ?
O1 Cd1 N3 88.68(17) 2_575 11_456 ?
O1 Cd1 N3 100.31(17) . 11_456 ?
O1 Cd1 N3 100.31(17) 2_575 12_566 ?
O1 Cd1 N3 88.68(17) . 12_566 ?
N3 Cd1 N3 168.0(2) 11_456 12_566 ?
O1 Cd1 N1 138.09(11) 2_575 . ?
O1 Cd1 N1 138.09(11) . . ?
N3 Cd1 N1 83.99(12) 11_456 . ?
N3 Cd1 N1 83.99(12) 12_566 . ?
O1 Cd1 O2 52.81(15) 2_575 2_575 ?
O1 Cd1 O2 135.68(15) . 2_575 ?
N3 Cd1 O2 88.6(2) 11_456 2_575 ?
N3 Cd1 O2 90.5(2) 12_566 2_575 ?
N1 Cd1 O2 85.72(11) . 2_575 ?
O1 Cd1 O2 135.68(15) 2_575 . ?
O1 Cd1 O2 52.81(15) . . ?
N3 Cd1 O2 90.5(2) 11_456 . ?
N3 Cd1 O2 88.6(2) 12_566 . ?
N1 Cd1 O2 85.72(11) . . ?
O2 Cd1 O2 171.4(2) 2_575 . ?
C4 N1 C4 118.4(7) 2_575 . ?
C4 N1 Cd1 120.8(3) 2_575 . ?
C4 N1 Cd1 120.8(3) . . ?
C9 N2 C7 106.8(5) . . ?
C9 N2 C5 127.1(5) . . ?
C7 N2 C5 125.9(5) . . ?
C7 C8 N3 108.6(5) . . ?
C3 O1 Cd1 97.9(4) . . ?
C3 O2 Cd1 87.2(4) . . ?
H1W O3 H2W 119.7 . . ?
C1 S1 C2 96.5(5) . . ?
C1 S1 S1 26.9(4) . 14_475 ?
C2 S1 S1 69.6(3) . 14_475 ?
C10 C1 C10 109.8(13) . 14_475 ?
C10 C1 S1 8.3(6) . . ?
C10 C1 S1 117.9(9) 14_475 . ?
C10 C1 S1 117.9(9) . 14_475 ?
C10 C1 S1 8.3(6) 14_475 14_475 ?
S1 C1 S1 126.1(8) . 14_475 ?
C10 C1 H1 125.1 . . ?
C10 C1 H1 125.1 14_475 . ?
S1 C1 H1 116.9 . . ?
S1 C1 H1 116.9 14_475 . ?
C2 C2 C10 107.8(6) 14_475 . ?
C2 C2 C3 127.5(3) 14_475 . ?
C10 C2 C3 124.5(7) . . ?
C2 C2 S1 110.3(3) 14_475 . ?
C10 C2 S1 2.9(8) . . ?
C3 C2 S1 122.0(5) . . ?
O2 C3 O1 122.0(6) . . ?
O2 C3 C2 118.9(6) . . ?
O1 C3 C2 119.0(5) . . ?
N1 C4 C5 122.1(5) . . ?
N1 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
C4 C5 C6 120.2(5) . . ?
C4 C5 N2 119.5(5) . . ?
C6 C5 N2 120.2(5) . . ?
C5 C6 C5 116.8(6) . 2_575 ?
C5 C6 H6 121.6 . . ?
C5 C6 H6 121.6 2_575 . ?
C8 C7 N2 106.4(5) . . ?
C8 C7 H7 126.8 . . ?
N2 C7 H7 126.8 . . ?
C9 N3 C8 106.2(5) . . ?
C9 N3 Cd1 127.3(4) . 11_356 ?
C8 N3 Cd1 126.2(4) . 11_356 ?
N3 C9 N2 111.9(5) . . ?
N3 C9 H9 124.0 . . ?
N2 C9 H9 124.0 . . ?
C1 C10 C2 107.3(11) . . ?
C1 C10 H10 126.3 . . ?
C2 C10 H10 126.3 . . ?



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






































































O1 Cd1 N1 C4 -154.8(3) 2_575 . . 2_575 ?
O1 Cd1 N1 C4 25.2(3) . . . 2_575 ?
N3 Cd1 N1 C4 124.0(3) 11_456 . . 2_575 ?
N3 Cd1 N1 C4 -56.0(3) 12_566 . . 2_575 ?
O2 Cd1 N1 C4 -147.0(3) 2_575 . . 2_575 ?
O2 Cd1 N1 C4 33.0(3) . . . 2_575 ?
O1 Cd1 N1 C4 25.2(3) 2_575 . . . ?
O1 Cd1 N1 C4 -154.8(3) . . . . ?
N3 Cd1 N1 C4 -56.0(3) 11_456 . . . ?
N3 Cd1 N1 C4 124.0(3) 12_566 . . . ?
O2 Cd1 N1 C4 33.0(3) 2_575 . . . ?
O2 Cd1 N1 C4 -147.0(3) . . . . ?
O1 Cd1 O1 C3 -168.9(4) 2_575 . . . ?
N3 Cd1 O1 C3 -81.3(4) 11_456 . . . ?
N3 Cd1 O1 C3 90.6(4) 12_566 . . . ?
N1 Cd1 O1 C3 11.1(4) . . . . ?
O2 Cd1 O1 C3 180.0(4) 2_575 . . . ?
O2 Cd1 O1 C3 1.4(4) . . . . ?
O1 Cd1 O2 C3 12.6(6) 2_575 . . . ?
O1 Cd1 O2 C3 -1.4(4) . . . . ?
N3 Cd1 O2 C3 101.2(5) 11_456 . . . ?
N3 Cd1 O2 C3 -90.8(5) 12_566 . . . ?
N1 Cd1 O2 C3 -174.8(4) . . . . ?
O2 Cd1 O2 C3 -174.8(4) 2_575 . . . ?
C2 S1 C1 C10 -8(11) . . . . ?
S1 S1 C1 C10 -9(11) 14_475 . . . ?
C2 S1 C1 C10 2.7(19) . . . 14_475 ?
S1 S1 C1 C10 1.5(17) 14_475 . . 14_475 ?
C2 S1 C1 S1 1.2(3) . . . 14_475 ?
C1 S1 C2 C2 -3.7(8) . . . 14_475 ?
S1 S1 C2 C2 -3.1(7) 14_475 . . 14_475 ?
C1 S1 C2 C10 22(28) . . . . ?
S1 S1 C2 C10 23(28) 14_475 . . . ?
C1 S1 C2 C3 173.4(5) . . . . ?
S1 S1 C2 C3 174.0(6) 14_475 . . . ?
Cd1 O2 C3 O1 2.4(7) . . . . ?
Cd1 O2 C3 C2 -174.1(5) . . . . ?
Cd1 O1 C3 O2 -2.7(7) . . . . ?
Cd1 O1 C3 C2 173.8(5) . . . . ?
C2 C2 C3 O2 -147.6(9) 14_475 . . . ?
C10 C2 C3 O2 37.5(17) . . . . ?
S1 C2 C3 O2 35.9(9) . . . . ?
C2 C2 C3 O1 35.8(12) 14_475 . . . ?
C10 C2 C3 O1 -139.1(16) . . . . ?
S1 C2 C3 O1 -140.8(6) . . . . ?
C4 N1 C4 C5 0.8(4) 2_575 . . . ?
Cd1 N1 C4 C5 -179.2(4) . . . . ?
N1 C4 C5 C6 -1.6(8) . . . . ?
N1 C4 C5 N2 178.6(5) . . . . ?
C9 N2 C5 C4 -53.1(9) . . . . ?
C7 N2 C5 C4 132.3(6) . . . . ?
C9 N2 C5 C6 127.0(6) . . . . ?
C7 N2 C5 C6 -47.6(8) . . . . ?
C4 C5 C6 C5 0.8(4) . . . 2_575 ?
N2 C5 C6 C5 -179.4(6) . . . 2_575 ?
N3 C8 C7 N2 -0.9(7) . . . . ?
C9 N2 C7 C8 1.1(7) . . . . ?
C5 N2 C7 C8 176.7(5) . . . . ?
C7 C8 N3 C9 0.4(7) . . . . ?
C7 C8 N3 Cd1 -174.3(4) . . . 11_356 ?
C8 N3 C9 N2 0.4(8) . . . . ?
Cd1 N3 C9 N2 174.9(4) 11_356 . . . ?
C7 N2 C9 N3 -0.9(8) . . . . ?
C5 N2 C9 N3 -176.4(5) . . . . ?
C10 C1 C10 C2 0.7(8) 14_475 . . . ?
S1 C1 C10 C2 171(12) . . . . ?
S1 C1 C10 C2 -1(3) 14_475 . . . ?
C2 C2 C10 C1 -2(2) 14_475 . . . ?
C3 C2 C10 C1 174.0(10) . . . . ?
S1 C2 C10 C1 -156(30) . . . . ?



loop_

_geom_hbond_atom_site_label_D

_geom_hbond_atom_site_label_H

_geom_hbond_atom_site_label_A

_geom_hbond_distance_DH

_geom_hbond_distance_HA

_geom_hbond_distance_DA

_geom_hbond_angle_DHA

_geom_hbond_site_symmetry_A



O3 H2W S1 0.85 2.92 3.764(9) 170.8 2_675
O3 H2W O2 0.85 2.23 2.695(9) 114.3 2_675
O3 H1W O3 0.85 1.99 2.840(12) 178.9 12_656



_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full        25.50

_diffrn_measured_fraction_theta_full 0.998

_refine_diff_density_max         0.827

_refine_diff_density_min         -1.535

_refine_diff_density_rms         0.108

_database_code_depnum_ccdc_archive 'CCDC 975443'
