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

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

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H36 Cd Cu2 N6 O4 S2'
_chemical_formula_weight         944.38

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'
Cu Cu 0.3201 1.2651 '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   'C 2/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                   15.2789(7)
_cell_length_b                   10.8642(7)
_cell_length_c                   22.0898(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.034(2)
_cell_angle_gamma                90.00
_cell_volume                     3664.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    20127
_cell_measurement_theta_min      1.84
_cell_measurement_theta_max      25.03

_exptl_crystal_description       Prismatic
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1760
_exptl_absorpt_coefficient_mu    1.890
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.9325
_exptl_absorpt_correction_T_max  0.9654
_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20127
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         25.03
_reflns_number_total             3233
_reflns_number_gt                2923
_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    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WINGX V1.80.03'

_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)+(0.0351P)²+3.1304P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3233
_refine_ls_number_parameters     248
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0682
_refine_ls_wR_factor_gt          0.0661
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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 0.5000 0.14405(2) 0.2500 0.02979(10) Uani 1 2 d S . .
Cu1 Cu 0.389857(19) 0.38666(3) 0.300022(13) 0.03235(11) Uani 1 1 d . . .
S1 S 0.29492(5) -0.15245(7) 0.14604(4) 0.0494(2) Uani 1 1 d . . .
O10 O 0.40408(12) 0.31037(16) 0.22208(8) 0.0396(4) Uani 1 1 d . . .
O31 O 0.42164(11) 0.22306(15) 0.32683(7) 0.0365(4) Uani 1 1 d . . .
N23 N 0.42232(13) 0.45382(19) 0.38219(10) 0.0365(5) Uani 1 1 d . . .
N18 N 0.33322(13) 0.53125(18) 0.26372(10) 0.0324(5) Uani 1 1 d . . .
N1 N 0.40872(16) 0.0035(2) 0.21010(13) 0.0540(6) Uani 1 1 d . . .
C25 C 0.40111(17) 0.2549(3) 0.43233(12) 0.0397(6) Uani 1 1 d . . .
C1 C 0.36211(17) -0.0617(2) 0.18387(13) 0.0387(6) Uani 1 1 d . . .
C27 C 0.3900(2) 0.0764(3) 0.49698(15) 0.0596(9) Uani 1 1 d . . .
H27 H 0.3801 0.0423 0.5347 0.071 Uiso 1 1 calc R . .
C11 C 0.37283(15) 0.3444(2) 0.16815(11) 0.0322(5) Uani 1 1 d . . .
C30 C 0.41277(15) 0.1782(2) 0.38196(11) 0.0346(6) Uani 1 1 d . . .
C19 C 0.30614(19) 0.6321(2) 0.30362(13) 0.0421(6) Uani 1 1 d . . .
H19A H 0.2870 0.5981 0.3415 0.051 Uiso 1 1 calc R . .
H19B H 0.2571 0.6757 0.2846 0.051 Uiso 1 1 calc R . .
C29 C 0.41677(17) 0.0508(3) 0.39137(13) 0.0436(7) Uani 1 1 d . . .
H29 H 0.4268 -0.0011 0.3589 0.052 Uiso 1 1 calc R . .
C26 C 0.38884(19) 0.2007(3) 0.48922(13) 0.0516(7) Uani 1 1 d . . .
H26 H 0.3797 0.2511 0.5224 0.062 Uiso 1 1 calc R . .
C14 C 0.31167(19) 0.4150(3) 0.05133(13) 0.0498(7) Uani 1 1 d . . .
H14 H 0.2933 0.4390 0.0125 0.060 Uiso 1 1 calc R . .
C16 C 0.32996(15) 0.4583(2) 0.15878(12) 0.0341(5) Uani 1 1 d . . .
C24 C 0.41499(19) 0.3861(3) 0.42918(13) 0.0414(6) Uani 1 1 d . . .
C15 C 0.30141(18) 0.4915(3) 0.10005(13) 0.0447(7) Uani 1 1 d . . .
H15 H 0.2747 0.5676 0.0939 0.054 Uiso 1 1 calc R . .
C21 C 0.4649(2) 0.6606(3) 0.34021(15) 0.0538(8) Uani 1 1 d . . .
H21A H 0.4883 0.6108 0.3082 0.065 Uiso 1 1 calc R . .
H21B H 0.5074 0.7245 0.3500 0.065 Uiso 1 1 calc R . .
C13 C 0.35020(18) 0.3008(3) 0.06156(13) 0.0467(7) Uani 1 1 d . . .
H13 H 0.3562 0.2470 0.0292 0.056 Uiso 1 1 calc R . .
C17 C 0.31170(17) 0.5417(2) 0.20768(13) 0.0359(6) Uani 1 1 d . . .
C28 C 0.40604(19) 0.0016(3) 0.44788(14) 0.0554(8) Uani 1 1 d . . .
H28 H 0.4096 -0.0832 0.4532 0.066 Uiso 1 1 calc R . .
C20 C 0.3809(2) 0.7214(3) 0.31627(15) 0.0533(8) Uani 1 1 d . . .
H20A H 0.3626 0.7817 0.3456 0.064 Uiso 1 1 calc R . .
H20B H 0.3930 0.7650 0.2792 0.064 Uiso 1 1 calc R . .
C12 C 0.37942(16) 0.2656(3) 0.11804(12) 0.0386(6) Uani 1 1 d . . .
H12 H 0.4042 0.1880 0.1235 0.046 Uiso 1 1 calc R . .
C22 C 0.4551(2) 0.5810(3) 0.39507(14) 0.0520(7) Uani 1 1 d . . .
H22A H 0.5115 0.5751 0.4164 0.062 Uiso 1 1 calc R . .
H22B H 0.4150 0.6211 0.4219 0.062 Uiso 1 1 calc R . .
H17 H 0.2840(18) 0.609(3) 0.1957(13) 0.043(8) Uiso 1 1 d . . .
H24 H 0.4205(17) 0.422(3) 0.4668(13) 0.042(8) 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 2.229(2) . ?
Cd1 N1 2.229(2) 2_655 ?
Cd1 O31 2.2792(16) 2_655 ?
Cd1 O31 2.2792(16) . ?
Cd1 O10 2.3936(17) 2_655 ?
Cd1 O10 2.3936(17) . ?
Cu1 O10 1.9301(17) . ?
Cu1 O31 1.9301(17) . ?
Cu1 N18 1.952(2) . ?
Cu1 N23 2.002(2) . ?
S1 C1 1.632(3) . ?
O10 C11 1.320(3) . ?
O31 C30 1.323(3) . ?
N23 C24 1.280(4) . ?
N23 C22 1.493(3) . ?
N18 C17 1.275(3) . ?
N18 C19 1.475(3) . ?
N1 C1 1.147(4) . ?
C25 C26 1.406(4) . ?
C25 C30 1.407(4) . ?
C25 C24 1.443(4) . ?
C27 C26 1.361(5) . ?
C27 C28 1.384(5) . ?
C27 H27 0.9300 . ?
C11 C12 1.406(3) . ?
C11 C16 1.412(3) . ?
C30 C29 1.400(4) . ?
C19 C20 1.517(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C29 C28 1.373(4) . ?
C29 H29 0.9300 . ?
C26 H26 0.9300 . ?
C14 C15 1.373(4) . ?
C14 C13 1.389(4) . ?
C14 H14 0.9300 . ?
C16 C15 1.401(4) . ?
C16 C17 1.445(4) . ?
C24 H24 0.92(3) . ?
C15 H15 0.9300 . ?
C21 C22 1.501(4) . ?
C21 C20 1.521(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C13 C12 1.365(4) . ?
C13 H13 0.9300 . ?
C17 H17 0.88(3) . ?
C28 H28 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C12 H12 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 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
N1 Cd1 N1 93.49(13) . 2_655 ?
N1 Cd1 O31 107.55(8) . 2_655 ?
N1 Cd1 O31 102.39(8) 2_655 2_655 ?
N1 Cd1 O31 102.39(8) . . ?
N1 Cd1 O31 107.55(8) 2_655 . ?
O31 Cd1 O31 135.75(8) 2_655 . ?
N1 Cd1 O10 171.14(8) . 2_655 ?
N1 Cd1 O10 92.67(8) 2_655 2_655 ?
O31 Cd1 O10 64.82(6) 2_655 2_655 ?
O31 Cd1 O10 81.77(6) . 2_655 ?
N1 Cd1 O10 92.67(8) . . ?
N1 Cd1 O10 171.14(8) 2_655 . ?
O31 Cd1 O10 81.77(6) 2_655 . ?
O31 Cd1 O10 64.82(6) . . ?
O10 Cd1 O10 81.97(9) 2_655 . ?
O10 Cu1 O31 80.98(7) . . ?
O10 Cu1 N18 92.37(8) . . ?
O31 Cu1 N18 165.97(8) . . ?
O10 Cu1 N23 158.92(8) . . ?
O31 Cu1 N23 90.34(8) . . ?
N18 Cu1 N23 99.85(9) . . ?
C11 O10 Cu1 129.51(15) . . ?
C11 O10 Cd1 129.96(15) . . ?
Cu1 O10 Cd1 100.46(7) . . ?
C30 O31 Cu1 126.08(15) . . ?
C30 O31 Cd1 128.33(15) . . ?
Cu1 O31 Cd1 104.56(7) . . ?
C24 N23 C22 114.5(2) . . ?
C24 N23 Cu1 119.98(19) . . ?
C22 N23 Cu1 125.49(18) . . ?
C17 N18 C19 116.5(2) . . ?
C17 N18 Cu1 124.49(17) . . ?
C19 N18 Cu1 118.82(17) . . ?
C1 N1 Cd1 172.6(2) . . ?
C26 C25 C30 118.9(3) . . ?
C26 C25 C24 118.8(3) . . ?
C30 C25 C24 121.6(2) . . ?
N1 C1 S1 179.0(3) . . ?
C26 C27 C28 119.1(3) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
O10 C11 C12 120.4(2) . . ?
O10 C11 C16 121.9(2) . . ?
C12 C11 C16 117.6(2) . . ?
O31 C30 C29 119.7(2) . . ?
O31 C30 C25 122.0(2) . . ?
C29 C30 C25 118.3(2) . . ?
N18 C19 C20 111.1(2) . . ?
N18 C19 H19A 109.4 . . ?
C20 C19 H19A 109.4 . . ?
N18 C19 H19B 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C28 C29 C30 120.9(3) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C27 C26 C25 121.8(3) . . ?
C27 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C15 C14 C13 118.2(3) . . ?
C15 C14 H14 120.9 . . ?
C13 C14 H14 120.9 . . ?
C15 C16 C11 119.3(2) . . ?
C15 C16 C17 118.0(2) . . ?
C11 C16 C17 122.8(2) . . ?
N23 C24 C25 128.6(3) . . ?
N23 C24 H24 118.9(18) . . ?
C25 C24 H24 112.5(18) . . ?
C14 C15 C16 122.0(3) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C22 C21 C20 115.1(3) . . ?
C22 C21 H21A 108.5 . . ?
C20 C21 H21A 108.5 . . ?
C22 C21 H21B 108.5 . . ?
C20 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
C12 C13 C14 121.5(3) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
N18 C17 C16 128.3(2) . . ?
N18 C17 H17 118.1(19) . . ?
C16 C17 H17 113.5(19) . . ?
C29 C28 C27 120.9(3) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C19 C20 C21 114.0(2) . . ?
C19 C20 H20A 108.8 . . ?
C21 C20 H20A 108.8 . . ?
C19 C20 H20B 108.8 . . ?
C21 C20 H20B 108.8 . . ?
H20A C20 H20B 107.6 . . ?
C13 C12 C11 121.3(3) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
N23 C22 C21 115.0(2) . . ?
N23 C22 H22A 108.5 . . ?
C21 C22 H22A 108.5 . . ?
N23 C22 H22B 108.5 . . ?
C21 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.069
_database_code_depnum_ccdc_archive 'CCDC 972828'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H44 Cd Cu2 N6 O4 S2'
_chemical_formula_weight         952.44

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'
Cu Cu 0.3201 1.2651 '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           Orthorhombic
_symmetry_space_group_name_H-M   'F d d 2'

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

_cell_length_a                   10.547(5)
_cell_length_b                   19.628(5)
_cell_length_c                   38.251(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     7919(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8672
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      25.19

_exptl_crystal_description       Rhombic
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3840
_exptl_absorpt_coefficient_mu    1.749
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_T_max  0.869
_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8672
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         25.19
_reflns_number_total             3351
_reflns_number_gt                2866
_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    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WINGX V1.80.03'

_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)+(0.0325P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.322(19)
_refine_ls_number_reflns         3351
_refine_ls_number_parameters     248
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0872
_refine_ls_wR_factor_gt          0.0784
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.058
_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
Cu1 Cu 0.50898(4) 1.34437(3) 1.774419(17) 0.04331(16) Uani 1 1 d . A .
Cd1 Cd 0.2500 1.2500 1.775050(15) 0.05561(17) Uani 1 2 d S . .
N1 N 0.3579(4) 1.4619(2) 1.77951(18) 0.0661(14) Uani 1 1 d . . .
S1 S 0.14697(13) 1.37823(8) 1.77090(9) 0.1016(7) Uani 1 1 d . . .
C1 C 0.2695(5) 1.4270(2) 1.77664(19) 0.0534(11) Uani 1 1 d . . .
O10 O 0.4089(4) 1.29376(16) 1.80831(10) 0.0507(9) Uani 1 1 d . . .
C11 C 0.4565(5) 1.2769(3) 1.84065(15) 0.0514(13) Uani 1 1 d . . .
C12 C 0.4359(6) 1.2122(3) 1.85505(18) 0.0650(16) Uani 1 1 d . . .
H12 H 0.3872 1.1804 1.8430 0.078 Uiso 1 1 calc R . .
C13 C 0.4871(6) 1.1955(4) 1.8868(2) 0.081(2) Uani 1 1 d . . .
H13 H 0.4711 1.1528 1.8963 0.097 Uiso 1 1 calc R . .
C14 C 0.5631(7) 1.2417(4) 1.90530(19) 0.082(2) Uani 1 1 d . . .
H14 H 0.6000 1.2298 1.9265 0.099 Uiso 1 1 calc R . .
C15 C 0.5811(6) 1.3048(4) 1.89109(17) 0.0724(17) Uani 1 1 d . . .
H15 H 0.6315 1.3359 1.9030 0.087 Uiso 1 1 calc R . .
C16 C 0.5270(5) 1.3243(3) 1.85936(14) 0.0541(13) Uani 1 1 d . . .
C17 C 0.5425(6) 1.3944(3) 1.84487(16) 0.0596(14) Uani 1 1 d . A .
H17A H 0.4597 1.4147 1.8414 0.072 Uiso 1 1 calc R . .
H17B H 0.5887 1.4223 1.8615 0.072 Uiso 1 1 calc R . .
N18 N 0.6121(4) 1.3931(3) 1.81100(12) 0.0489(11) Uani 1 1 d . . .
C19A C 0.7450(5) 1.3705(4) 1.81604(18) 0.078(2) Uani 0.353(15) 1 d PD A 1
H19A H 0.7779 1.3934 1.8366 0.094 Uiso 0.353(15) 1 calc PR A 1
H19B H 0.7436 1.3221 1.8212 0.094 Uiso 0.353(15) 1 calc PR A 1
C20A C 0.8319(15) 1.3812(10) 1.7884(4) 0.069(6) Uiso 0.353(15) 1 d PD A 1
H20A H 0.9158 1.3680 1.7963 0.083 Uiso 0.353(15) 1 calc PR A 1
H20B H 0.8344 1.4295 1.7831 0.083 Uiso 0.353(15) 1 calc PR A 1
C21A C 0.8031(14) 1.3435(8) 1.7556(3) 0.049(5) Uiso 0.353(15) 1 d PD A 1
H21A H 0.7599 1.3019 1.7623 0.059 Uiso 0.353(15) 1 calc PR A 1
H21B H 0.8837 1.3300 1.7455 0.059 Uiso 0.353(15) 1 calc PR A 1
C22A C 0.7210(5) 1.3778(5) 1.72471(18) 0.089(2) Uani 0.353(15) 1 d PD A 1
H22A H 0.7663 1.4171 1.7158 0.106 Uiso 0.353(15) 1 calc PR A 1
H22B H 0.7121 1.3454 1.7057 0.106 Uiso 0.353(15) 1 calc PR A 1
C19B C 0.7450(5) 1.3705(4) 1.81604(18) 0.078(2) Uani 0.647(15) 1 d PD A 2
H19C H 0.7471 1.3366 1.8345 0.094 Uiso 0.647(15) 1 calc PR A 2
H19D H 0.7952 1.4091 1.8237 0.094 Uiso 0.647(15) 1 calc PR A 2
C20B C 0.8067(8) 1.3399(5) 1.7827(2) 0.060(3) Uiso 0.647(15) 1 d PD A 2
H20C H 0.8906 1.3237 1.7889 0.072 Uiso 0.647(15) 1 calc PR A 2
H20D H 0.7573 1.3005 1.7757 0.072 Uiso 0.647(15) 1 calc PR A 2
C21B C 0.8198(10) 1.3873(6) 1.7505(2) 0.081(4) Uiso 0.647(15) 1 d PD A 2
H21C H 0.8184 1.4343 1.7584 0.097 Uiso 0.647(15) 1 calc PR A 2
H21D H 0.9014 1.3792 1.7396 0.097 Uiso 0.647(15) 1 calc PR A 2
C22B C 0.7210(5) 1.3778(5) 1.72471(18) 0.089(2) Uani 0.647(15) 1 d PD A 2
H22C H 0.7177 1.3300 1.7184 0.106 Uiso 0.647(15) 1 calc PR A 2
H22D H 0.7433 1.4033 1.7039 0.106 Uiso 0.647(15) 1 calc PR A 2
N23 N 0.5930(4) 1.3995(2) 1.73638(12) 0.0531(11) Uani 1 1 d . . .
C24 C 0.5071(5) 1.4063(3) 1.70582(15) 0.0599(15) Uani 1 1 d . A .
H24A H 0.5439 1.4381 1.6893 0.072 Uiso 1 1 calc R . .
H24B H 0.4266 1.4249 1.7135 0.072 Uiso 1 1 calc R . .
C25 C 0.4844(4) 1.3397(3) 1.68789(15) 0.0510(13) Uani 1 1 d . . .
C26 C 0.5034(6) 1.3326(3) 1.65229(17) 0.0655(17) Uani 1 1 d . A .
H26 H 0.5373 1.3689 1.6398 0.079 Uiso 1 1 calc R . .
C27 C 0.4741(7) 1.2742(4) 1.63494(19) 0.0772(19) Uani 1 1 d . . .
H27 H 0.4869 1.2706 1.6110 0.093 Uiso 1 1 calc R A .
C28 C 0.4247(8) 1.2203(4) 1.6538(2) 0.088(2) Uani 1 1 d . A .
H28 H 0.4034 1.1802 1.6422 0.106 Uiso 1 1 calc R . .
C29 C 0.4063(5) 1.2245(3) 1.68929(18) 0.0696(17) Uani 1 1 d . . .
H29 H 0.3740 1.1874 1.7015 0.084 Uiso 1 1 calc R A .
C30 C 0.4363(5) 1.2844(3) 1.70674(14) 0.0486(12) Uani 1 1 d . A .
O31 O 0.4151(4) 1.28950(17) 1.74133(11) 0.0575(10) Uani 1 1 d . . .
H23 H 0.613(5) 1.450(3) 1.7463(14) 0.062(16) Uiso 1 1 d . . .
H18 H 0.612(5) 1.430(3) 1.8031(14) 0.046(16) Uiso 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O31 1.934(4) . ?
Cu1 O10 1.945(3) . ?
Cu1 N18 2.014(5) . ?
Cu1 N23 2.018(4) . ?
Cd1 O10 2.272(4) . ?
Cd1 O10 2.272(4) 14_575 ?
Cd1 O31 2.302(4) 14_575 ?
Cd1 O31 2.302(4) . ?
Cd1 S1 2.7460(17) 14_575 ?
Cd1 S1 2.7460(17) . ?
N1 C1 1.162(6) . ?
S1 C1 1.623(5) . ?
O10 C11 1.376(7) . ?
C11 C16 1.389(8) . ?
C11 C12 1.402(8) . ?
C12 C13 1.370(10) . ?
C13 C14 1.401(11) . ?
C14 C15 1.365(9) . ?
C15 C16 1.395(8) . ?
C16 C17 1.492(8) . ?
C17 N18 1.489(7) . ?
N18 C19B 1.482(7) . ?
N18 C19A 1.482(7) . ?
C19A C20A 1.415(14) . ?
C20A C21A 1.488(16) . ?
C21A C22A 1.613(13) . ?
C22A N23 1.484(8) . ?
C19B C20B 1.553(10) . ?
C20B C21B 1.548(12) . ?
C21B C22B 1.448(11) . ?
C22B N23 1.484(8) . ?
N23 C24 1.485(7) . ?
C24 C25 1.496(8) . ?
C25 C26 1.383(8) . ?
C25 C30 1.398(7) . ?
C26 C27 1.360(9) . ?
C27 C28 1.383(10) . ?
C28 C29 1.372(10) . ?
C29 C30 1.389(8) . ?
C30 O31 1.345(7) . ?

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
O31 Cu1 O10 82.75(13) . . ?
O31 Cu1 N18 174.54(19) . . ?
O10 Cu1 N18 94.19(19) . . ?
O31 Cu1 N23 92.95(19) . . ?
O10 Cu1 N23 173.1(2) . . ?
N18 Cu1 N23 90.50(17) . . ?
O10 Cd1 O10 111.90(19) . 14_575 ?
O10 Cd1 O31 177.40(16) . 14_575 ?
O10 Cd1 O31 68.20(10) 14_575 14_575 ?
O10 Cd1 O31 68.20(10) . . ?
O10 Cd1 O31 177.40(15) 14_575 . ?
O31 Cd1 O31 111.8(2) 14_575 . ?
O10 Cd1 S1 94.99(10) . 14_575 ?
O10 Cd1 S1 88.72(10) 14_575 14_575 ?
O31 Cd1 S1 87.61(11) 14_575 14_575 ?
O31 Cd1 S1 88.68(11) . 14_575 ?
O10 Cd1 S1 88.72(10) . . ?
O10 Cd1 S1 94.99(10) 14_575 . ?
O31 Cd1 S1 88.68(11) 14_575 . ?
O31 Cd1 S1 87.61(11) . . ?
S1 Cd1 S1 173.38(14) 14_575 . ?
C1 S1 Cd1 102.59(17) . . ?
N1 C1 S1 177.7(8) . . ?
C11 O10 Cu1 121.6(3) . . ?
C11 O10 Cd1 133.0(3) . . ?
Cu1 O10 Cd1 102.72(18) . . ?
O10 C11 C16 119.8(4) . . ?
O10 C11 C12 121.0(5) . . ?
C16 C11 C12 119.2(6) . . ?
C13 C12 C11 120.2(6) . . ?
C12 C13 C14 121.3(6) . . ?
C15 C14 C13 117.7(7) . . ?
C14 C15 C16 122.6(7) . . ?
C11 C16 C15 118.9(5) . . ?
C11 C16 C17 119.0(5) . . ?
C15 C16 C17 122.1(6) . . ?
N18 C17 C16 111.2(5) . . ?
C19B N18 C19A 0.0(8) . . ?
C19B N18 C17 111.0(5) . . ?
C19A N18 C17 111.0(5) . . ?
C19B N18 Cu1 117.3(4) . . ?
C19A N18 Cu1 117.3(4) . . ?
C17 N18 Cu1 110.2(3) . . ?
C20A C19A N18 118.1(9) . . ?
C19A C20A C21A 115.1(14) . . ?
C20A C21A C22A 121.3(13) . . ?
N23 C22A C21A 112.8(7) . . ?
N18 C19B C20B 113.9(6) . . ?
C21B C20B C19B 117.2(8) . . ?
C22B C21B C20B 113.6(9) . . ?
C21B C22B N23 114.4(7) . . ?
C22B N23 C22A 0.0(8) . . ?
C22B N23 C24 110.1(5) . . ?
C22A N23 C24 110.1(5) . . ?
C22B N23 Cu1 117.5(4) . . ?
C22A N23 Cu1 117.5(4) . . ?
C24 N23 Cu1 110.4(3) . . ?
N23 C24 C25 112.3(5) . . ?
C26 C25 C30 118.8(5) . . ?
C26 C25 C24 121.1(5) . . ?
C30 C25 C24 120.0(5) . . ?
C27 C26 C25 122.2(6) . . ?
C26 C27 C28 118.4(7) . . ?
C29 C28 C27 121.6(6) . . ?
C28 C29 C30 119.6(6) . . ?
O31 C30 C29 119.9(5) . . ?
O31 C30 C25 120.6(5) . . ?
C29 C30 C25 119.5(5) . . ?
C30 O31 Cu1 126.9(3) . . ?
C30 O31 Cd1 130.7(3) . . ?
Cu1 O31 Cd1 102.01(19) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.19
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.068

_database_code_depnum_ccdc_archive 'CCDC 972829'
