# 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.
# 
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#  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_complex1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            {[Cd(btbb)0.5(p-phda)]H2O}n
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H18 Cd N3 O4 S, H2 O'
_chemical_formula_sum            'C24 H20 Cd N3 O5 S'
_chemical_formula_weight         574.89

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'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.832(2)
_cell_length_b                   11.024(2)
_cell_length_c                   11.582(2)
_cell_angle_alpha                96.24(3)
_cell_angle_beta                 103.90(3)
_cell_angle_gamma                107.32(3)
_cell_volume                     1141.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3423
_cell_measurement_theta_min      1.8465
_cell_measurement_theta_max      27.8565

_exptl_crystal_description       block-shaped
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             578
_exptl_absorpt_coefficient_mu    1.090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8114
_exptl_absorpt_correction_T_max  0.8449
_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  Saturn724
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            14244
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         27.87
_reflns_number_total             5399
_reflns_number_gt                4799
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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)+(0.0563P)²+1.3902P] 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         5399
_refine_ls_number_parameters     307
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1276
_refine_ls_wR_factor_gt          0.1216
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.015
_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
O5 O 0.0915(7) 0.2598(8) 0.1252(7) 0.175(3) Uani 1 1 d U . .
H5A H 0.0595 0.2104 0.1721 0.263 Uiso 1 1 d R . .
H5B H 0.1601 0.2287 0.1219 0.263 Uiso 1 1 d R . .
Cd1 Cd 0.45355(3) 0.95837(3) 0.83563(2) 0.04279(12) Uani 1 1 d . . .
S1 S 0.90459(17) 1.31478(16) 0.86606(17) 0.0789(4) Uani 1 1 d . . .
O1 O 0.1906(4) 0.8312(5) 0.8210(4) 0.0789(12) Uani 1 1 d . . .
O2 O 0.3380(4) 0.7437(3) 0.7596(3) 0.0723(11) Uani 1 1 d . . .
O3 O 0.5591(4) 0.9012(3) 1.0100(3) 0.0526(8) Uani 1 1 d . . .
O4 O 0.6786(5) 0.8480(4) 0.8875(4) 0.0746(11) Uani 1 1 d . . .
N1 N 0.3989(4) 1.0302(4) 0.6555(3) 0.0487(8) Uani 1 1 d . . .
N2 N 0.4607(5) 1.1556(4) 0.5254(3) 0.0548(10) Uani 1 1 d . . .
N3 N 0.6668(4) 1.1250(4) 0.8242(4) 0.0524(9) Uani 1 1 d . . .
C1 C 0.2786(5) 0.9953(5) 0.5527(4) 0.0508(10) Uani 1 1 d . . .
C2 C 0.1392(6) 0.8975(5) 0.5240(5) 0.0625(13) Uani 1 1 d . . .
H2 H 0.1112 0.8422 0.5757 0.075 Uiso 1 1 calc R . .
C3 C 0.0485(7) 0.8923(7) 0.4117(5) 0.0757(17) Uani 1 1 d . . .
H3 H -0.0453 0.8292 0.3877 0.091 Uiso 1 1 calc R . .
C4 C 0.0811(8) 0.9667(7) 0.3360(6) 0.0827(18) Uani 1 1 d . . .
H4 H 0.0097 0.9547 0.2627 0.099 Uiso 1 1 calc R . .
C5 C 0.2166(8) 1.0629(6) 0.3593(5) 0.0737(16) Uani 1 1 d . . .
H5 H 0.2408 1.1158 0.3048 0.088 Uiso 1 1 calc R . .
C6 C 0.3124(6) 1.0732(5) 0.4706(4) 0.0535(11) Uani 1 1 d . . .
C7 C 0.5042(5) 1.1252(4) 0.6352(4) 0.0420(9) Uani 1 1 d . . .
C8 C 0.6496(5) 1.1848(4) 0.7277(5) 0.0515(11) Uani 1 1 d . . .
C9 C 0.7659(6) 1.2892(5) 0.7322(5) 0.0676(14) Uani 1 1 d . . .
H9 H 0.7710 1.3396 0.6730 0.081 Uiso 1 1 calc R . .
C10 C 0.7938(6) 1.1832(5) 0.9025(5) 0.0577(12) Uani 1 1 d . . .
H10 H 0.8233 1.1553 0.9744 0.069 Uiso 1 1 calc R . .
C11 C 0.5446(7) 1.2513(5) 0.4678(5) 0.0619(14) Uani 1 1 d . . .
H11A H 0.5170 1.2167 0.3816 0.074 Uiso 1 1 calc R . .
H11B H 0.6499 1.2659 0.5008 0.074 Uiso 1 1 calc R . .
C12 C 0.5181(5) 1.3793(4) 0.4856(4) 0.0463(10) Uani 1 1 d . . .
C13 C 0.5175(6) 1.4386(5) 0.5961(4) 0.0580(13) Uani 1 1 d . . .
H13 H 0.5279 1.3967 0.6616 0.070 Uiso 1 1 calc R . .
C14 C 0.4984(6) 1.4404(4) 0.3883(4) 0.0526(11) Uani 1 1 d . . .
H14 H 0.4959 1.4006 0.3124 0.063 Uiso 1 1 calc R . .
C15 C 0.2217(7) 0.7332(6) 0.7816(5) 0.0698(16) Uani 1 1 d . . .
C16 C 0.1073(9) 0.5973(7) 0.7609(6) 0.108(3) Uani 1 1 d . . .
H16A H 0.1533 0.5418 0.8031 0.130 Uiso 1 1 calc R . .
H16B H 0.0255 0.6021 0.7920 0.130 Uiso 1 1 calc R . .
C17 C 0.0499(7) 0.5419(6) 0.6243(6) 0.085(2) Uani 1 1 d . . .
C18 C 0.1197(7) 0.4761(7) 0.5696(7) 0.096(2) Uani 1 1 d . . .
H18 H 0.2015 0.4595 0.6153 0.115 Uiso 1 1 calc R . .
C19 C -0.0690(8) 0.5674(7) 0.5560(7) 0.092(2) Uani 1 1 d . . .
H19 H -0.1166 0.6142 0.5935 0.111 Uiso 1 1 calc R . .
C20 C 0.6462(5) 0.8454(4) 0.9843(4) 0.0471(10) Uani 1 1 d . . .
C21 C 0.7021(6) 0.7682(4) 1.0731(5) 0.0557(11) Uani 1 1 d . . .
H21A H 0.7058 0.8046 1.1543 0.067 Uiso 1 1 calc R . .
H21B H 0.8018 0.7717 1.0727 0.067 Uiso 1 1 calc R . .
C22 C 0.5981(5) 0.6284(4) 1.0368(4) 0.0478(10) Uani 1 1 d . . .
C23 C 0.6315(6) 0.5337(5) 0.9705(5) 0.0626(13) Uani 1 1 d . . .
H23 H 0.7206 0.5554 0.9503 0.075 Uiso 1 1 calc R . .
C24 C 0.4657(6) 0.5911(5) 1.0654(5) 0.0637(13) Uani 1 1 d . . .
H24 H 0.4414 0.6524 1.1104 0.076 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
O5 H5A 0.8576 . ?
O5 H5B 0.8493 . ?
Cd1 O2 2.266(4) . ?
Cd1 O3 2.282(3) . ?
Cd1 O3 2.287(3) 2_677 ?
Cd1 N1 2.312(4) . ?
Cd1 N3 2.384(4) . ?
Cd1 O1 2.502(4) . ?
S1 C10 1.697(5) . ?
S1 C9 1.733(6) . ?
O1 C15 1.275(7) . ?
O2 C15 1.206(7) . ?
O3 C20 1.264(5) . ?
O3 Cd1 2.287(3) 2_677 ?
O4 C20 1.238(6) . ?
N1 C7 1.323(5) . ?
N1 C1 1.384(6) . ?
N2 C7 1.352(5) . ?
N2 C6 1.413(7) . ?
N2 C11 1.462(6) . ?
N3 C10 1.283(6) . ?
N3 C8 1.360(6) . ?
C1 C6 1.383(6) . ?
C1 C2 1.405(7) . ?
C2 C3 1.373(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.296(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.373(7) . ?
C5 H5 0.9300 . ?
C7 C8 1.474(7) . ?
C8 C9 1.346(7) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.510(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.375(6) . ?
C12 C14 1.378(6) . ?
C13 C14 1.387(6) 2_686 ?
C13 H13 0.9300 . ?
C14 C13 1.387(6) 2_686 ?
C14 H14 0.9300 . ?
C15 C16 1.535(8) . ?
C16 C17 1.533(9) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.343(10) . ?
C17 C19 1.369(10) . ?
C18 C19 1.398(10) 2_566 ?
C18 H18 0.9300 . ?
C19 C18 1.398(10) 2_566 ?
C19 H19 0.9300 . ?
C20 C21 1.510(6) . ?
C21 C22 1.521(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C24 1.375(7) . ?
C22 C23 1.392(7) . ?
C23 C24 1.372(7) 2_667 ?
C23 H23 0.9300 . ?
C24 C23 1.372(7) 2_667 ?
C24 H24 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
H5A O5 H5B 93.3 . . ?
O2 Cd1 O3 86.88(14) . . ?
O2 Cd1 O3 133.89(13) . 2_677 ?
O3 Cd1 O3 74.41(11) . 2_677 ?
O2 Cd1 N1 97.47(15) . . ?
O3 Cd1 N1 167.50(13) . . ?
O3 Cd1 N1 109.86(12) 2_677 . ?
O2 Cd1 N3 137.24(13) . . ?
O3 Cd1 N3 98.65(14) . . ?
O3 Cd1 N3 87.80(13) 2_677 . ?
N1 Cd1 N3 70.22(14) . . ?
O2 Cd1 O1 53.93(15) . . ?
O3 Cd1 O1 96.06(14) . . ?
O3 Cd1 O1 86.06(14) 2_677 . ?
N1 Cd1 O1 95.97(14) . . ?
N3 Cd1 O1 161.91(14) . . ?
C10 S1 C9 88.8(3) . . ?
C15 O1 Cd1 85.3(3) . . ?
C15 O2 Cd1 98.1(4) . . ?
C20 O3 Cd1 106.1(3) . . ?
C20 O3 Cd1 140.0(3) . 2_677 ?
Cd1 O3 Cd1 105.59(11) . 2_677 ?
C7 N1 C1 106.1(4) . . ?
C7 N1 Cd1 117.9(3) . . ?
C1 N1 Cd1 136.0(3) . . ?
C7 N2 C6 106.5(4) . . ?
C7 N2 C11 129.4(5) . . ?
C6 N2 C11 124.1(4) . . ?
C10 N3 C8 111.2(4) . . ?
C10 N3 Cd1 131.0(3) . . ?
C8 N3 Cd1 117.1(3) . . ?
C6 C1 N1 109.7(4) . . ?
C6 C1 C2 120.1(5) . . ?
N1 C1 C2 130.2(5) . . ?
C3 C2 C1 113.0(6) . . ?
C3 C2 H2 123.5 . . ?
C1 C2 H2 123.5 . . ?
C4 C3 C2 126.3(7) . . ?
C4 C3 H3 116.9 . . ?
C2 C3 H3 116.9 . . ?
C3 C4 C5 123.0(6) . . ?
C3 C4 H4 118.5 . . ?
C5 C4 H4 118.5 . . ?
C6 C5 C4 113.5(6) . . ?
C6 C5 H5 123.2 . . ?
C4 C5 H5 123.2 . . ?
C5 C6 C1 124.1(6) . . ?
C5 C6 N2 130.5(5) . . ?
C1 C6 N2 105.3(4) . . ?
N1 C7 N2 112.4(4) . . ?
N1 C7 C8 120.1(4) . . ?
N2 C7 C8 127.5(4) . . ?
C9 C8 N3 115.4(5) . . ?
C9 C8 C7 130.3(5) . . ?
N3 C8 C7 114.3(4) . . ?
C8 C9 S1 109.1(4) . . ?
C8 C9 H9 125.4 . . ?
S1 C9 H9 125.4 . . ?
N3 C10 S1 115.5(4) . . ?
N3 C10 H10 122.3 . . ?
S1 C10 H10 122.3 . . ?
N2 C11 C12 113.1(4) . . ?
N2 C11 H11A 109.0 . . ?
C12 C11 H11A 109.0 . . ?
N2 C11 H11B 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C13 C12 C14 119.0(4) . . ?
C13 C12 C11 122.3(4) . . ?
C14 C12 C11 118.7(4) . . ?
C12 C13 C14 121.2(4) . 2_686 ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 2_686 . ?
C12 C14 C13 119.8(4) . 2_686 ?
C12 C14 H14 120.1 . . ?
C13 C14 H14 120.1 2_686 . ?
O2 C15 O1 122.2(5) . . ?
O2 C15 C16 118.8(6) . . ?
O1 C15 C16 119.0(6) . . ?
C17 C16 C15 108.3(5) . . ?
C17 C16 H16A 110.0 . . ?
C15 C16 H16A 110.0 . . ?
C17 C16 H16B 110.0 . . ?
C15 C16 H16B 110.0 . . ?
H16A C16 H16B 108.4 . . ?
C18 C17 C19 119.5(7) . . ?
C18 C17 C16 121.3(8) . . ?
C19 C17 C16 119.1(8) . . ?
C17 C18 C19 119.9(8) . 2_566 ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 2_566 . ?
C17 C19 C18 120.6(7) . 2_566 ?
C17 C19 H19 119.7 . . ?
C18 C19 H19 119.7 2_566 . ?
O4 C20 O3 121.5(4) . . ?
O4 C20 C21 121.0(4) . . ?
O3 C20 C21 117.4(4) . . ?
C20 C21 C22 109.1(4) . . ?
C20 C21 H21A 109.9 . . ?
C22 C21 H21A 109.9 . . ?
C20 C21 H21B 109.9 . . ?
C22 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
C24 C22 C23 117.4(4) . . ?
C24 C22 C21 121.4(4) . . ?
C23 C22 C21 121.2(4) . . ?
C24 C23 C22 120.6(5) 2_667 . ?
C24 C23 H23 119.7 2_667 . ?
C22 C23 H23 119.7 . . ?
C23 C24 C22 121.9(5) 2_667 . ?
C23 C24 H24 119.0 2_667 . ?
C22 C24 H24 119.0 . . ?

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
O2 Cd1 O1 C15 3.9(3) . . . . ?
O3 Cd1 O1 C15 -77.7(3) . . . . ?
O3 Cd1 O1 C15 -151.6(3) 2_677 . . . ?
N1 Cd1 O1 C15 98.8(3) . . . . ?
N3 Cd1 O1 C15 138.0(5) . . . . ?
O3 Cd1 O2 C15 95.6(4) . . . . ?
O3 Cd1 O2 C15 30.8(4) 2_677 . . . ?
N1 Cd1 O2 C15 -96.2(4) . . . . ?
N3 Cd1 O2 C15 -165.0(3) . . . . ?
O1 Cd1 O2 C15 -4.2(3) . . . . ?
O2 Cd1 O3 C20 67.2(3) . . . . ?
O3 Cd1 O3 C20 -155.4(4) 2_677 . . . ?
N1 Cd1 O3 C20 -43.6(6) . . . . ?
N3 Cd1 O3 C20 -70.1(3) . . . . ?
O1 Cd1 O3 C20 120.4(3) . . . . ?
O2 Cd1 O3 Cd1 -137.40(16) . . . 2_677 ?
O3 Cd1 O3 Cd1 0.0 2_677 . . 2_677 ?
N1 Cd1 O3 Cd1 111.8(5) . . . 2_677 ?
N3 Cd1 O3 Cd1 85.25(15) . . . 2_677 ?
O1 Cd1 O3 Cd1 -84.18(17) . . . 2_677 ?
O2 Cd1 N1 C7 -139.2(3) . . . . ?
O3 Cd1 N1 C7 -29.5(7) . . . . ?
O3 Cd1 N1 C7 78.5(3) 2_677 . . . ?
N3 Cd1 N1 C7 -1.5(3) . . . . ?
O1 Cd1 N1 C7 166.5(3) . . . . ?
O2 Cd1 N1 C1 37.5(4) . . . . ?
O3 Cd1 N1 C1 147.3(5) . . . . ?
O3 Cd1 N1 C1 -104.7(4) 2_677 . . . ?
N3 Cd1 N1 C1 175.2(4) . . . . ?
O1 Cd1 N1 C1 -16.8(4) . . . . ?
O2 Cd1 N3 C10 -106.9(5) . . . . ?
O3 Cd1 N3 C10 -12.1(5) . . . . ?
O3 Cd1 N3 C10 61.8(4) 2_677 . . . ?
N1 Cd1 N3 C10 173.8(5) . . . . ?
O1 Cd1 N3 C10 131.9(5) . . . . ?
O2 Cd1 N3 C8 84.3(4) . . . . ?
O3 Cd1 N3 C8 179.1(3) . . . . ?
O3 Cd1 N3 C8 -107.1(3) 2_677 . . . ?
N1 Cd1 N3 C8 5.0(3) . . . . ?
O1 Cd1 N3 C8 -36.9(6) . . . . ?
C7 N1 C1 C6 -1.3(5) . . . . ?
Cd1 N1 C1 C6 -178.3(3) . . . . ?
C7 N1 C1 C2 178.0(5) . . . . ?
Cd1 N1 C1 C2 1.0(8) . . . . ?
C6 C1 C2 C3 -0.5(7) . . . . ?
N1 C1 C2 C3 -179.7(5) . . . . ?
C1 C2 C3 C4 -0.1(9) . . . . ?
C2 C3 C4 C5 0.9(11) . . . . ?
C3 C4 C5 C6 -0.9(9) . . . . ?
C4 C5 C6 C1 0.3(8) . . . . ?
C4 C5 C6 N2 177.7(5) . . . . ?
N1 C1 C6 C5 179.8(4) . . . . ?
C2 C1 C6 C5 0.4(7) . . . . ?
N1 C1 C6 N2 1.7(5) . . . . ?
C2 C1 C6 N2 -177.6(4) . . . . ?
C7 N2 C6 C5 -179.4(5) . . . . ?
C11 N2 C6 C5 -0.4(8) . . . . ?
C7 N2 C6 C1 -1.5(5) . . . . ?
C11 N2 C6 C1 177.4(4) . . . . ?
C1 N1 C7 N2 0.3(5) . . . . ?
Cd1 N1 C7 N2 177.9(3) . . . . ?
C1 N1 C7 C8 -179.5(4) . . . . ?
Cd1 N1 C7 C8 -1.9(5) . . . . ?
C6 N2 C7 N1 0.8(5) . . . . ?
C11 N2 C7 N1 -178.1(4) . . . . ?
C6 N2 C7 C8 -179.4(4) . . . . ?
C11 N2 C7 C8 1.7(7) . . . . ?
C10 N3 C8 C9 0.6(6) . . . . ?
Cd1 N3 C8 C9 171.6(3) . . . . ?
C10 N3 C8 C7 -178.4(4) . . . . ?
Cd1 N3 C8 C7 -7.5(5) . . . . ?
N1 C7 C8 C9 -172.6(5) . . . . ?
N2 C7 C8 C9 7.7(8) . . . . ?
N1 C7 C8 N3 6.3(6) . . . . ?
N2 C7 C8 N3 -173.4(4) . . . . ?
N3 C8 C9 S1 -0.5(6) . . . . ?
C7 C8 C9 S1 178.4(4) . . . . ?
C10 S1 C9 C8 0.2(4) . . . . ?
C8 N3 C10 S1 -0.5(6) . . . . ?
Cd1 N3 C10 S1 -169.8(2) . . . . ?
C9 S1 C10 N3 0.2(4) . . . . ?
C7 N2 C11 C12 -95.8(6) . . . . ?
C6 N2 C11 C12 85.5(6) . . . . ?
N2 C11 C12 C13 45.0(7) . . . . ?
N2 C11 C12 C14 -137.0(5) . . . . ?
C14 C12 C13 C14 -1.8(9) . . . 2_686 ?
C11 C12 C13 C14 176.2(5) . . . 2_686 ?
C13 C12 C14 C13 1.7(9) . . . 2_686 ?
C11 C12 C14 C13 -176.3(5) . . . 2_686 ?
Cd1 O2 C15 O1 7.9(6) . . . . ?
Cd1 O2 C15 C16 -172.3(5) . . . . ?
Cd1 O1 C15 O2 -7.1(6) . . . . ?
Cd1 O1 C15 C16 173.1(5) . . . . ?
O2 C15 C16 C17 -67.2(9) . . . . ?
O1 C15 C16 C17 112.6(7) . . . . ?
C15 C16 C17 C18 87.9(9) . . . . ?
C15 C16 C17 C19 -87.7(8) . . . . ?
C19 C17 C18 C19 -1.0(11) . . . 2_566 ?
C16 C17 C18 C19 -176.7(6) . . . 2_566 ?
C18 C17 C19 C18 1.0(11) . . . 2_566 ?
C16 C17 C19 C18 176.8(6) . . . 2_566 ?
Cd1 O3 C20 O4 11.3(5) . . . . ?
Cd1 O3 C20 O4 -130.1(5) 2_677 . . . ?
Cd1 O3 C20 C21 -165.1(3) . . . . ?
Cd1 O3 C20 C21 53.5(6) 2_677 . . . ?
O4 C20 C21 C22 -84.6(6) . . . . ?
O3 C20 C21 C22 91.8(5) . . . . ?
C20 C21 C22 C24 -80.1(6) . . . . ?
C20 C21 C22 C23 98.2(5) . . . . ?
C24 C22 C23 C24 0.7(9) . . . 2_667 ?
C21 C22 C23 C24 -177.7(5) . . . 2_667 ?
C23 C22 C24 C23 -0.7(9) . . . 2_667 ?
C21 C22 C24 C23 177.7(5) . . . 2_667 ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.87
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.581
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.093
_database_code_depnum_ccdc_archive 'CCDC 988560'
#######################################################################
#
#                 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_complex2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[Cd(btbb)0.5(oba)]n'
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H18 Cd N3 O5 S'
_chemical_formula_sum            'C28 H18 Cd N3 O5 S'
_chemical_formula_weight         620.91

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   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.011(2)
_cell_length_b                   14.279(3)
_cell_length_c                   15.654(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.58(3)
_cell_angle_gamma                90.00
_cell_volume                     2433.6(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7550
_cell_measurement_theta_min      2.1202
_cell_measurement_theta_max      27.8684

_exptl_crystal_description       Irregular-shaped
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1244
_exptl_absorpt_coefficient_mu    1.030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8283
_exptl_absorpt_correction_T_max  0.8525
_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  Saturn724
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            22558
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.35
_diffrn_reflns_theta_max         27.90
_reflns_number_total             5797
_reflns_number_gt                5325
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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)+(0.0765P)²+8.3131P] 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         5797
_refine_ls_number_parameters     343
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0587
_refine_ls_wR_factor_ref         0.1548
_refine_ls_wR_factor_gt          0.1501
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.005
_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 0.56956(3) 0.92181(2) 0.94025(2) 0.02895(13) Uani 1 1 d . . .
N1 N 0.6759(5) 0.8841(3) 0.8253(3) 0.0432(10) Uani 1 1 d . . .
N2 N 0.6832(5) 0.8654(3) 0.6843(3) 0.0485(12) Uani 1 1 d . . .
N3 N 0.4424(5) 0.8395(4) 0.8176(3) 0.0612(13) Uani 1 1 d U . .
C1 C 0.9044(8) 0.9167(4) 0.6856(5) 0.0625(19) Uani 1 1 d . . .
H1 H 0.9073 0.9099 0.6269 0.075 Uiso 1 1 calc R . .
C2 C 1.0048(8) 0.9448(5) 0.7418(5) 0.0675(19) Uani 1 1 d . . .
H2 H 1.0776 0.9573 0.7206 0.081 Uiso 1 1 calc R . .
C3 C 1.0014(7) 0.9554(5) 0.8305(5) 0.0609(16) Uani 1 1 d . . .
H3 H 1.0719 0.9742 0.8668 0.073 Uiso 1 1 calc R . .
C4 C 0.8941(6) 0.9381(4) 0.8651(4) 0.0501(14) Uani 1 1 d . . .
H4 H 0.8913 0.9451 0.9238 0.060 Uiso 1 1 calc R . .
C5 C 0.7916(6) 0.9098(4) 0.8083(4) 0.0436(12) Uani 1 1 d . . .
C6 C 0.7968(6) 0.8985(4) 0.7205(4) 0.0480(13) Uani 1 1 d . . .
C7 C 0.6154(6) 0.8575(4) 0.7510(3) 0.0469(12) Uani 1 1 d U . .
C8 C 0.4911(6) 0.8257(5) 0.7444(4) 0.0567(14) Uani 1 1 d U . .
C9 C 0.4152(7) 0.7949(7) 0.6761(5) 0.082(2) Uani 1 1 d U . .
H9 H 0.4346 0.7868 0.6207 0.098 Uiso 1 1 calc R . .
C10 C 0.3307(7) 0.8126(7) 0.8050(5) 0.0799(19) Uani 1 1 d U . .
H10 H 0.2824 0.8153 0.8488 0.096 Uiso 1 1 calc R . .
C11 C 0.6431(6) 0.8490(4) 0.5917(3) 0.0542(16) Uani 1 1 d . . .
H11A H 0.5953 0.7918 0.5847 0.065 Uiso 1 1 calc R . .
H11B H 0.7151 0.8401 0.5636 0.065 Uiso 1 1 calc R . .
C12 C 0.5667(5) 0.9284(3) 0.5469(3) 0.0349(10) Uani 1 1 d . . .
C13 C 0.5619(5) 1.0161(4) 0.5818(3) 0.0392(11) Uani 1 1 d . . .
H13 H 0.6037 1.0281 0.6368 0.047 Uiso 1 1 calc R . .
C14 C 0.5041(5) 0.9131(3) 0.4638(3) 0.0354(10) Uani 1 1 d . . .
H14 H 0.5069 0.8542 0.4388 0.042 Uiso 1 1 calc R . .
C15 C 0.3243(4) 0.8658(3) 1.0217(3) 0.0351(10) Uani 1 1 d . . .
C16 C 0.2139(4) 0.8013(3) 1.0112(3) 0.0331(9) Uani 1 1 d . . .
C17 C 0.2204(5) 0.7113(4) 0.9789(4) 0.0448(12) Uani 1 1 d . . .
H17 H 0.2957 0.6887 0.9679 0.054 Uiso 1 1 calc R . .
C18 C 0.1181(6) 0.6543(4) 0.9628(4) 0.0506(14) Uani 1 1 d . . .
H18 H 0.1241 0.5941 0.9412 0.061 Uiso 1 1 calc R . .
C19 C 0.0077(5) 0.6887(4) 0.9795(3) 0.0387(11) Uani 1 1 d . . .
C20 C -0.0023(5) 0.7756(4) 1.0154(3) 0.0421(11) Uani 1 1 d . . .
H20 H -0.0772 0.7966 1.0287 0.050 Uiso 1 1 calc R . .
C21 C 0.1015(5) 0.8312(4) 1.0313(3) 0.0404(11) Uani 1 1 d . . .
H21 H 0.0959 0.8900 1.0560 0.049 Uiso 1 1 calc R . .
C22 C -0.1508(4) 0.6273(4) 0.8750(3) 0.0353(10) Uani 1 1 d . . .
C23 C -0.1121(5) 0.6774(4) 0.8085(3) 0.0380(11) Uani 1 1 d . . .
H23 H -0.0475 0.7197 0.8200 0.046 Uiso 1 1 calc R . .
C24 C -0.1700(5) 0.6642(4) 0.7243(3) 0.0361(10) Uani 1 1 d . . .
H24 H -0.1424 0.6967 0.6795 0.043 Uiso 1 1 calc R . .
C25 C -0.2687(4) 0.6029(3) 0.7061(3) 0.0336(10) Uani 1 1 d . . .
C26 C -0.3076(5) 0.5555(4) 0.7751(4) 0.0435(12) Uani 1 1 d . . .
H26 H -0.3746 0.5154 0.7644 0.052 Uiso 1 1 calc R . .
C27 C -0.2494(5) 0.5665(4) 0.8590(4) 0.0435(12) Uani 1 1 d . . .
H27 H -0.2760 0.5334 0.9039 0.052 Uiso 1 1 calc R . .
C28 C -0.3294(5) 0.5869(4) 0.6151(4) 0.0385(11) Uani 1 1 d . . .
O1 O 0.4200(3) 0.8346(2) 0.9967(2) 0.0382(8) Uani 1 1 d . . .
O2 O 0.3109(4) 0.9452(3) 1.0528(3) 0.0478(9) Uani 1 1 d . . .
O3 O -0.2953(4) 0.6338(3) 0.5550(2) 0.0442(9) Uani 1 1 d . . .
O4 O -0.4131(4) 0.5262(3) 0.6031(3) 0.0503(10) Uani 1 1 d . . .
O5 O -0.0976(4) 0.6335(3) 0.9609(2) 0.0497(10) Uani 1 1 d . . .
S1 S 0.2748(2) 0.7726(3) 0.70762(17) 0.1238(12) Uani 1 1 d U . .


_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 O3 2.297(4) 4_676 ?
Cd1 O4 2.302(4) 2_556 ?
Cd1 O2 2.304(4) 3_677 ?
Cd1 O1 2.341(3) . ?
Cd1 N1 2.351(5) . ?
Cd1 N3 2.495(6) . ?
Cd1 O4 2.635(4) 4_676 ?
Cd1 Cd1 3.4186(9) 3_677 ?
N1 C7 1.307(7) . ?
N1 C5 1.390(8) . ?
N2 C7 1.375(7) . ?
N2 C6 1.378(9) . ?
N2 C11 1.471(7) . ?
N3 C10 1.276(9) . ?
N3 C8 1.350(8) . ?
C1 C2 1.367(12) . ?
C1 C6 1.400(10) . ?
C1 H1 0.9300 . ?
C2 C3 1.403(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.393(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.394(8) . ?
C7 C8 1.431(9) . ?
C8 C9 1.330(10) . ?
C9 S1 1.721(8) . ?
C9 H9 0.9300 . ?
C10 S1 1.658(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.519(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.371(7) . ?
C12 C14 1.395(7) . ?
C13 C14 1.381(7) 3_676 ?
C13 H13 0.9300 . ?
C14 C13 1.381(7) 3_676 ?
C14 H14 0.9300 . ?
C15 O2 1.250(6) . ?
C15 O1 1.260(6) . ?
C15 C16 1.515(7) . ?
C16 C17 1.386(7) . ?
C16 C21 1.389(7) . ?
C17 C18 1.381(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.371(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.374(8) . ?
C19 O5 1.397(6) . ?
C20 C21 1.383(7) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C27 1.384(7) . ?
C22 C23 1.382(7) . ?
C22 O5 1.386(6) . ?
C23 C24 1.388(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.391(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.395(7) . ?
C25 C28 1.498(7) . ?
C26 C27 1.381(7) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 O3 1.258(7) . ?
C28 O4 1.259(6) . ?
O2 Cd1 2.304(4) 3_677 ?
O3 Cd1 2.297(4) 4_475 ?
O4 Cd1 2.302(4) 2_546 ?
O4 Cd1 2.635(4) 4_475 ?

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
O3 Cd1 O4 145.45(15) 4_676 2_556 ?
O3 Cd1 O2 87.08(15) 4_676 3_677 ?
O4 Cd1 O2 82.95(15) 2_556 3_677 ?
O3 Cd1 O1 86.04(13) 4_676 . ?
O4 Cd1 O1 85.32(14) 2_556 . ?
O2 Cd1 O1 148.20(14) 3_677 . ?
O3 Cd1 N1 100.42(15) 4_676 . ?
O4 Cd1 N1 111.00(15) 2_556 . ?
O2 Cd1 N1 83.04(16) 3_677 . ?
O1 Cd1 N1 128.74(15) . . ?
O3 Cd1 N3 131.51(18) 4_676 . ?
O4 Cd1 N3 76.63(18) 2_556 . ?
O2 Cd1 N3 132.49(18) 3_677 . ?
O1 Cd1 N3 72.22(16) . . ?
N1 Cd1 N3 65.74(17) . . ?
O3 Cd1 O4 52.83(13) 4_676 4_676 ?
O4 Cd1 O4 92.63(12) 2_556 4_676 ?
O2 Cd1 O4 76.33(14) 3_677 4_676 ?
O1 Cd1 O4 74.81(13) . 4_676 ?
N1 Cd1 O4 146.39(15) . 4_676 ?
N3 Cd1 O4 145.97(16) . 4_676 ?
O3 Cd1 Cd1 95.10(10) 4_676 3_677 ?
O4 Cd1 Cd1 50.36(11) 2_556 3_677 ?
O2 Cd1 Cd1 74.64(10) 3_677 3_677 ?
O1 Cd1 Cd1 75.11(9) . 3_677 ?
N1 Cd1 Cd1 152.05(12) . 3_677 ?
N3 Cd1 Cd1 118.89(14) . 3_677 ?
O4 Cd1 Cd1 42.28(8) 4_676 3_677 ?
C7 N1 C5 105.5(5) . . ?
C7 N1 Cd1 120.1(4) . . ?
C5 N1 Cd1 131.4(3) . . ?
C7 N2 C6 106.2(5) . . ?
C7 N2 C11 128.2(6) . . ?
C6 N2 C11 125.4(5) . . ?
C10 N3 C8 108.7(6) . . ?
C10 N3 Cd1 132.7(5) . . ?
C8 N3 Cd1 118.3(4) . . ?
C2 C1 C6 117.0(7) . . ?
C2 C1 H1 121.5 . . ?
C6 C1 H1 121.5 . . ?
C1 C2 C3 122.0(7) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 H2 119.0 . . ?
C4 C3 C2 121.0(7) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C5 C4 C3 117.2(6) . . ?
C5 C4 H4 121.4 . . ?
C3 C4 H4 121.4 . . ?
C4 C5 N1 129.5(5) . . ?
C4 C5 C6 121.1(6) . . ?
N1 C5 C6 109.3(6) . . ?
N2 C6 C5 106.1(5) . . ?
N2 C6 C1 132.3(6) . . ?
C5 C6 C1 121.6(7) . . ?
N1 C7 N2 112.9(6) . . ?
N1 C7 C8 120.8(5) . . ?
N2 C7 C8 126.3(5) . . ?
C9 C8 N3 116.7(7) . . ?
C9 C8 C7 130.0(6) . . ?
N3 C8 C7 112.9(5) . . ?
C8 C9 S1 108.3(6) . . ?
C8 C9 H9 125.8 . . ?
S1 C9 H9 125.8 . . ?
N3 C10 S1 117.6(6) . . ?
N3 C10 H10 121.2 . . ?
S1 C10 H10 121.2 . . ?
N2 C11 C12 113.6(4) . . ?
N2 C11 H11A 108.8 . . ?
C12 C11 H11A 108.8 . . ?
N2 C11 H11B 108.8 . . ?
C12 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C13 C12 C14 118.1(5) . . ?
C13 C12 C11 123.4(5) . . ?
C14 C12 C11 118.4(4) . . ?
C12 C13 C14 120.8(5) . 3_676 ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 3_676 . ?
C13 C14 C12 121.1(4) 3_676 . ?
C13 C14 H14 119.5 3_676 . ?
C12 C14 H14 119.5 . . ?
O2 C15 O1 126.5(5) . . ?
O2 C15 C16 117.0(4) . . ?
O1 C15 C16 116.5(4) . . ?
C17 C16 C21 117.6(5) . . ?
C17 C16 C15 121.3(4) . . ?
C21 C16 C15 121.0(5) . . ?
C18 C17 C16 121.8(5) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C19 C18 C17 118.4(5) . . ?
C19 C18 H18 120.8 . . ?
C17 C18 H18 120.8 . . ?
C18 C19 C20 121.9(5) . . ?
C18 C19 O5 119.4(5) . . ?
C20 C19 O5 118.7(5) . . ?
C19 C20 C21 118.5(5) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 H20 120.7 . . ?
C20 C21 C16 121.5(5) . . ?
C20 C21 H21 119.2 . . ?
C16 C21 H21 119.2 . . ?
C27 C22 C23 120.6(5) . . ?
C27 C22 O5 115.0(4) . . ?
C23 C22 O5 124.4(4) . . ?
C22 C23 C24 119.7(4) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C23 C24 C25 121.0(5) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C24 C25 C26 117.8(4) . . ?
C24 C25 C28 121.0(5) . . ?
C26 C25 C28 121.2(5) . . ?
C27 C26 C25 121.9(5) . . ?
C27 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
C22 C27 C26 118.9(5) . . ?
C22 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
O3 C28 O4 123.3(5) . . ?
O3 C28 C25 119.3(5) . . ?
O4 C28 C25 117.4(5) . . ?
C15 O1 Cd1 126.6(3) . . ?
C15 O2 Cd1 131.7(3) . 3_677 ?
C28 O3 Cd1 99.8(3) . 4_475 ?
C28 O4 Cd1 171.4(4) . 2_546 ?
C28 O4 Cd1 84.0(3) . 4_475 ?
Cd1 O4 Cd1 87.37(12) 2_546 4_475 ?
C22 O5 C19 117.1(4) . . ?
C10 S1 C9 88.5(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
O3 Cd1 N1 C7 144.1(4) 4_676 . . . ?
O4 Cd1 N1 C7 -50.5(5) 2_556 . . . ?
O2 Cd1 N1 C7 -130.1(4) 3_677 . . . ?
O1 Cd1 N1 C7 50.8(5) . . . . ?
N3 Cd1 N1 C7 13.1(4) . . . . ?
O4 Cd1 N1 C7 177.7(4) 4_676 . . . ?
Cd1 Cd1 N1 C7 -93.2(5) 3_677 . . . ?
O3 Cd1 N1 C5 -58.6(5) 4_676 . . . ?
O4 Cd1 N1 C5 106.8(5) 2_556 . . . ?
O2 Cd1 N1 C5 27.2(5) 3_677 . . . ?
O1 Cd1 N1 C5 -151.9(4) . . . . ?
N3 Cd1 N1 C5 170.4(5) . . . . ?
O4 Cd1 N1 C5 -25.0(6) 4_676 . . . ?
Cd1 Cd1 N1 C5 64.1(5) 3_677 . . . ?
O3 Cd1 N3 C10 96.7(9) 4_676 . . . ?
O4 Cd1 N3 C10 -60.2(8) 2_556 . . . ?
O2 Cd1 N3 C10 -127.3(8) 3_677 . . . ?
O1 Cd1 N3 C10 29.1(8) . . . . ?
N1 Cd1 N3 C10 179.1(9) . . . . ?
O4 Cd1 N3 C10 14.3(10) 4_676 . . . ?
Cd1 Cd1 N3 C10 -31.9(9) 3_677 . . . ?
O3 Cd1 N3 C8 -90.5(5) 4_676 . . . ?
O4 Cd1 N3 C8 112.5(5) 2_556 . . . ?
O2 Cd1 N3 C8 45.4(6) 3_677 . . . ?
O1 Cd1 N3 C8 -158.2(6) . . . . ?
N1 Cd1 N3 C8 -8.2(5) . . . . ?
O4 Cd1 N3 C8 -173.0(4) 4_676 . . . ?
Cd1 Cd1 N3 C8 140.9(5) 3_677 . . . ?
C6 C1 C2 C3 -0.1(10) . . . . ?
C1 C2 C3 C4 -0.5(11) . . . . ?
C2 C3 C4 C5 0.2(10) . . . . ?
C3 C4 C5 N1 176.8(6) . . . . ?
C3 C4 C5 C6 0.6(8) . . . . ?
C7 N1 C5 C4 -175.8(6) . . . . ?
Cd1 N1 C5 C4 24.5(8) . . . . ?
C7 N1 C5 C6 0.7(6) . . . . ?
Cd1 N1 C5 C6 -159.0(4) . . . . ?
C7 N2 C6 C5 -0.5(6) . . . . ?
C11 N2 C6 C5 175.6(5) . . . . ?
C7 N2 C6 C1 177.2(6) . . . . ?
C11 N2 C6 C1 -6.7(10) . . . . ?
C4 C5 C6 N2 176.7(5) . . . . ?
N1 C5 C6 N2 -0.1(6) . . . . ?
C4 C5 C6 C1 -1.2(8) . . . . ?
N1 C5 C6 C1 -178.1(5) . . . . ?
C2 C1 C6 N2 -176.4(6) . . . . ?
C2 C1 C6 C5 0.9(9) . . . . ?
C5 N1 C7 N2 -1.0(6) . . . . ?
Cd1 N1 C7 N2 161.5(4) . . . . ?
C5 N1 C7 C8 179.8(5) . . . . ?
Cd1 N1 C7 C8 -17.7(7) . . . . ?
C6 N2 C7 N1 1.0(6) . . . . ?
C11 N2 C7 N1 -175.0(5) . . . . ?
C6 N2 C7 C8 -179.9(6) . . . . ?
C11 N2 C7 C8 4.1(9) . . . . ?
C10 N3 C8 C9 4.4(11) . . . . ?
Cd1 N3 C8 C9 -170.0(6) . . . . ?
C10 N3 C8 C7 177.6(7) . . . . ?
Cd1 N3 C8 C7 3.2(8) . . . . ?
N1 C7 C8 C9 -179.0(8) . . . . ?
N2 C7 C8 C9 2.0(12) . . . . ?
N1 C7 C8 N3 9.0(9) . . . . ?
N2 C7 C8 N3 -170.1(6) . . . . ?
N3 C8 C9 S1 -5.0(10) . . . . ?
C7 C8 C9 S1 -176.8(6) . . . . ?
C8 N3 C10 S1 -1.6(11) . . . . ?
Cd1 N3 C10 S1 171.7(4) . . . . ?
C7 N2 C11 C12 76.9(8) . . . . ?
C6 N2 C11 C12 -98.3(7) . . . . ?
N2 C11 C12 C13 16.3(9) . . . . ?
N2 C11 C12 C14 -167.7(5) . . . . ?
C14 C12 C13 C14 0.6(9) . . . 3_676 ?
C11 C12 C13 C14 176.6(5) . . . 3_676 ?
C13 C12 C14 C13 -0.6(9) . . . 3_676 ?
C11 C12 C14 C13 -176.8(5) . . . 3_676 ?
O2 C15 C16 C17 -178.7(5) . . . . ?
O1 C15 C16 C17 2.5(7) . . . . ?
O2 C15 C16 C21 3.1(7) . . . . ?
O1 C15 C16 C21 -175.7(5) . . . . ?
C21 C16 C17 C18 3.3(8) . . . . ?
C15 C16 C17 C18 -175.0(5) . . . . ?
C16 C17 C18 C19 0.0(9) . . . . ?
C17 C18 C19 C20 -3.3(9) . . . . ?
C17 C18 C19 O5 177.8(5) . . . . ?
C18 C19 C20 C21 3.0(8) . . . . ?
O5 C19 C20 C21 -178.1(5) . . . . ?
C19 C20 C21 C16 0.5(8) . . . . ?
C17 C16 C21 C20 -3.6(8) . . . . ?
C15 C16 C21 C20 174.7(5) . . . . ?
C27 C22 C23 C24 -2.2(8) . . . . ?
O5 C22 C23 C24 178.4(5) . . . . ?
C22 C23 C24 C25 1.7(8) . . . . ?
C23 C24 C25 C26 0.1(8) . . . . ?
C23 C24 C25 C28 -178.5(5) . . . . ?
C24 C25 C26 C27 -1.5(8) . . . . ?
C28 C25 C26 C27 177.2(5) . . . . ?
C23 C22 C27 C26 0.8(9) . . . . ?
O5 C22 C27 C26 -179.7(5) . . . . ?
C25 C26 C27 C22 1.0(9) . . . . ?
C24 C25 C28 O3 -4.4(7) . . . . ?
C26 C25 C28 O3 177.0(5) . . . . ?
C24 C25 C28 O4 175.7(5) . . . . ?
C26 C25 C28 O4 -2.9(7) . . . . ?
O2 C15 O1 Cd1 -29.8(7) . . . . ?
C16 C15 O1 Cd1 148.9(3) . . . . ?
O3 Cd1 O1 C15 119.7(4) 4_676 . . . ?
O4 Cd1 O1 C15 -26.9(4) 2_556 . . . ?
O2 Cd1 O1 C15 41.7(5) 3_677 . . . ?
N1 Cd1 O1 C15 -140.1(4) . . . . ?
N3 Cd1 O1 C15 -104.3(4) . . . . ?
O4 Cd1 O1 C15 67.2(4) 4_676 . . . ?
Cd1 Cd1 O1 C15 23.3(4) 3_677 . . . ?
O1 C15 O2 Cd1 11.7(8) . . . 3_677 ?
C16 C15 O2 Cd1 -167.0(3) . . . 3_677 ?
O4 C28 O3 Cd1 2.5(6) . . . 4_475 ?
C25 C28 O3 Cd1 -177.4(4) . . . 4_475 ?
O3 C28 O4 Cd1 -3(3) . . . 2_546 ?
C25 C28 O4 Cd1 177(2) . . . 2_546 ?
O3 C28 O4 Cd1 -2.1(5) . . . 4_475 ?
C25 C28 O4 Cd1 177.8(4) . . . 4_475 ?
C27 C22 O5 C19 175.4(5) . . . . ?
C23 C22 O5 C19 -5.1(8) . . . . ?
C18 C19 O5 C22 -77.2(7) . . . . ?
C20 C19 O5 C22 103.9(6) . . . . ?
N3 C10 S1 C9 -1.0(9) . . . . ?
C8 C9 S1 C10 3.2(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.90
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.536
_refine_diff_density_min         -1.838
_refine_diff_density_rms         0.128
_database_code_depnum_ccdc_archive 'CCDC 988561'
#######################################################################
#
#                 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_complex3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            {[Cd2(btbb)(m-bdc)2(H2O)]2H2O}n
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H30 Cd2 N6 O9 S2, 2(H2 O)'
_chemical_formula_sum            'C44 H34 Cd2 N6 O11 S2'
_chemical_formula_weight         1111.69

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'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.485(2)
_cell_length_b                   13.885(3)
_cell_length_c                   14.930(3)
_cell_angle_alpha                64.87(3)
_cell_angle_beta                 86.91(3)
_cell_angle_gamma                74.59(3)
_cell_volume                     2073.3(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5657
_cell_measurement_theta_min      1.8434
_cell_measurement_theta_max      27.8565

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1112
_exptl_absorpt_coefficient_mu    1.199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7701
_exptl_absorpt_correction_T_max  0.8222
_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  Saturn724
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            21661
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         27.89
_reflns_number_total             9740
_reflns_number_gt                7772
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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)+(0.0538P)²+4.4312P] 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         9740
_refine_ls_number_parameters     586
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1378
_refine_ls_wR_factor_gt          0.1264
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.049
_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 0.39195(3) -0.12835(3) 0.39600(3) 0.03842(11) Uani 1 1 d . . .
Cd2 Cd 1.07609(3) 0.14972(3) 0.13902(3) 0.04694(12) Uani 1 1 d U . .
N1 N 0.5184(4) -0.2127(4) 0.5462(3) 0.0460(10) Uani 1 1 d . . .
N2 N 0.5090(3) -0.3007(3) 0.4162(3) 0.0404(9) Uani 1 1 d . . .
N3 N 0.6598(4) -0.4525(3) 0.4907(3) 0.0458(10) Uani 1 1 d . . .
N4 N 1.1104(4) 0.3168(4) 0.0937(4) 0.0502(11) Uani 1 1 d . . .
N5 N 1.1832(4) 0.2022(4) -0.0141(4) 0.0555(12) Uani 1 1 d . . .
N6 N 1.1911(4) 0.4555(4) 0.0059(4) 0.0563(12) Uani 1 1 d . . .
C1 C 0.5044(4) -0.0127(4) 0.2353(4) 0.0401(11) Uani 1 1 d . . .
C2 C 0.5634(4) 0.0540(4) 0.1468(4) 0.0380(10) Uani 1 1 d . . .
C3 C 0.5176(5) 0.0855(5) 0.0526(4) 0.0486(13) Uani 1 1 d . . .
H3 H 0.4458 0.0711 0.0430 0.058 Uiso 1 1 calc R . .
C4 C 0.5786(5) 0.1388(5) -0.0285(4) 0.0575(15) Uani 1 1 d . . .
H4 H 0.5467 0.1614 -0.0924 0.069 Uiso 1 1 calc R . .
C5 C 0.6860(5) 0.1585(5) -0.0148(4) 0.0500(13) Uani 1 1 d . . .
H5 H 0.7276 0.1923 -0.0693 0.060 Uiso 1 1 calc R . .
C6 C 0.7320(4) 0.1285(4) 0.0791(4) 0.0408(11) Uani 1 1 d . . .
C7 C 0.6691(4) 0.0788(4) 0.1598(4) 0.0417(11) Uani 1 1 d . . .
H7 H 0.6977 0.0619 0.2233 0.050 Uiso 1 1 calc R . .
C8 C 0.8524(5) 0.1439(5) 0.0954(4) 0.0505(12) Uani 1 1 d U . .
C9 C 0.1633(5) -0.1630(4) 0.4312(4) 0.0462(13) Uani 1 1 d . . .
C10 C 0.0310(4) -0.1444(4) 0.4483(4) 0.0419(11) Uani 1 1 d . . .
C11 C -0.0100(4) -0.1297(4) 0.5315(4) 0.0391(10) Uani 1 1 d . . .
H11 H 0.0453 -0.1353 0.5779 0.047 Uiso 1 1 calc R . .
C12 C -0.1329(4) -0.1066(4) 0.5468(4) 0.0416(11) Uani 1 1 d . . .
C13 C -0.1728(5) -0.0872(4) 0.6381(5) 0.0519(14) Uani 1 1 d . . .
C14 C -0.2144(5) -0.1008(5) 0.4791(5) 0.0546(14) Uani 1 1 d . . .
H14 H -0.2967 -0.0855 0.4891 0.066 Uiso 1 1 calc R . .
C15 C -0.1754(6) -0.1176(5) 0.3973(5) 0.0628(16) Uani 1 1 d . . .
H15 H -0.2307 -0.1163 0.3533 0.075 Uiso 1 1 calc R . .
C16 C -0.0527(6) -0.1365(5) 0.3800(4) 0.0556(14) Uani 1 1 d . . .
H16 H -0.0267 -0.1438 0.3226 0.067 Uiso 1 1 calc R . .
C17 C 0.5308(6) -0.1827(6) 0.6167(5) 0.0597(15) Uani 1 1 d . . .
H17 H 0.4800 -0.1196 0.6194 0.072 Uiso 1 1 calc R . .
C18 C 0.6038(4) -0.3096(4) 0.5603(4) 0.0449(12) Uani 1 1 d . . .
C19 C 0.6819(6) -0.3508(6) 0.6417(5) 0.0694(18) Uani 1 1 d . . .
H19 H 0.7453 -0.4148 0.6613 0.083 Uiso 1 1 calc R . .
C20 C 0.5937(4) -0.3542(4) 0.4895(4) 0.0436(12) Uani 1 1 d . . .
C21 C 0.5180(4) -0.3661(4) 0.3659(4) 0.0428(11) Uani 1 1 d . . .
C22 C 0.4489(5) -0.3502(5) 0.2852(4) 0.0504(13) Uani 1 1 d . . .
H22 H 0.3854 -0.2870 0.2546 0.060 Uiso 1 1 calc R . .
C23 C 0.4778(6) -0.4318(5) 0.2521(5) 0.0610(16) Uani 1 1 d . . .
H23 H 0.4334 -0.4231 0.1976 0.073 Uiso 1 1 calc R . .
C24 C 0.5718(6) -0.5268(5) 0.2982(5) 0.0631(16) Uani 1 1 d . . .
H24 H 0.5875 -0.5808 0.2745 0.076 Uiso 1 1 calc R . .
C25 C 0.6418(6) -0.5432(5) 0.3773(5) 0.0597(16) Uani 1 1 d . . .
H25 H 0.7057 -0.6063 0.4070 0.072 Uiso 1 1 calc R . .
C26 C 0.6133(5) -0.4612(4) 0.4114(4) 0.0460(12) Uani 1 1 d . . .
C27 C 0.7626(4) -0.5352(4) 0.5578(4) 0.0507(13) Uani 1 1 d . . .
H27A H 0.7632 -0.6072 0.5626 0.061 Uiso 1 1 calc R . .
H27B H 0.7514 -0.5372 0.6234 0.061 Uiso 1 1 calc R . .
C28 C 0.8845(4) -0.5141(4) 0.5259(4) 0.0395(10) Uani 1 1 d . . .
C44 C 1.1729(4) 0.3584(4) 0.0174(4) 0.0472(13) Uani 1 1 d . . .
C29 C 0.8996(5) -0.4204(5) 0.4479(5) 0.0625(17) Uani 1 1 d . . .
H29 H 0.8317 -0.3655 0.4112 0.075 Uiso 1 1 calc R . .
C30 C 0.9866(5) -0.5941(4) 0.5771(4) 0.0553(15) Uani 1 1 d . . .
H30 H 0.9792 -0.6590 0.6294 0.066 Uiso 1 1 calc R . .
C31 C 1.0851(5) 0.3905(5) 0.1370(5) 0.0518(14) Uani 1 1 d . . .
C32 C 1.0188(5) 0.3876(5) 0.2201(5) 0.0593(15) Uani 1 1 d . . .
H32 H 0.9834 0.3310 0.2571 0.071 Uiso 1 1 calc R . .
C33 C 1.0113(6) 0.4775(6) 0.2419(6) 0.0722(19) Uani 1 1 d . . .
H33 H 0.9698 0.4795 0.2966 0.087 Uiso 1 1 calc R . .
C34 C 1.0580(7) 0.5578(6) 0.1910(6) 0.076(2) Uani 1 1 d . . .
H34 H 1.0465 0.6149 0.2104 0.091 Uiso 1 1 calc R . .
C35 C 1.1244(6) 0.5644(5) 0.1093(6) 0.073(2) Uani 1 1 d . . .
H35 H 1.1592 0.6221 0.0745 0.087 Uiso 1 1 calc R . .
C36 C 1.1344(5) 0.4780(5) 0.0842(5) 0.0578(15) Uani 1 1 d . . .
C37 C 1.2125(5) 0.2996(5) -0.0466(4) 0.0524(13) Uani 1 1 d . . .
C38 C 1.2686(6) 0.3256(6) -0.1327(5) 0.0732(19) Uani 1 1 d . . .
H38 H 1.2955 0.3888 -0.1644 0.088 Uiso 1 1 calc R . .
C39 C 1.2136(6) 0.1559(5) -0.0741(5) 0.0639(16) Uani 1 1 d . . .
H39 H 1.1989 0.0892 -0.0633 0.077 Uiso 1 1 calc R . .
C40 C 1.2551(5) 0.5265(5) -0.0677(5) 0.0613(16) Uani 1 1 d . . .
H40A H 1.2095 0.6029 -0.0876 0.074 Uiso 1 1 calc R . .
H40B H 1.2596 0.5116 -0.1258 0.074 Uiso 1 1 calc R . .
C41 C 1.3823(5) 0.5108(4) -0.0305(4) 0.0432(11) Uani 1 1 d . . .
C42 C 1.4520(5) 0.4114(4) 0.0380(4) 0.0564(15) Uani 1 1 d . . .
H42 H 1.4201 0.3508 0.0645 0.068 Uiso 1 1 calc R . .
C43 C 1.4320(5) 0.5999(4) -0.0683(4) 0.0503(13) Uani 1 1 d . . .
H43 H 1.3865 0.6680 -0.1144 0.060 Uiso 1 1 calc R . .
O1 O 0.4240(3) -0.0526(3) 0.2210(3) 0.0461(8) Uani 1 1 d . . .
O2 O 0.5380(3) -0.0296(3) 0.3200(3) 0.0507(9) Uani 1 1 d . . .
O3 O 0.8807(4) 0.1410(5) 0.1741(4) 0.0893(15) Uani 1 1 d U . .
O4 O 0.9224(4) 0.1616(5) 0.0292(4) 0.0960(18) Uani 1 1 d . . .
O5 O 0.2335(3) -0.1688(3) 0.4957(3) 0.0609(11) Uani 1 1 d . . .
O6 O 0.1996(4) -0.1680(3) 0.3523(3) 0.0647(12) Uani 1 1 d . . .
O7 O -0.0910(5) -0.1152(4) 0.7027(3) 0.0741(13) Uani 1 1 d . . .
O8 O -0.2825(4) -0.0469(3) 0.6425(4) 0.0755(14) Uani 1 1 d . . .
O9 O 1.1910(3) -0.0202(3) 0.1653(3) 0.0542(9) Uani 1 1 d . . .
H9A H 1.2663 -0.0249 0.1644 0.081 Uiso 1 1 d R . .
H9B H 1.1675 -0.0636 0.2185 0.081 Uiso 1 1 d R . .
O10 O 0.0469(10) -0.1786(10) 0.1642(7) 0.221(6) Uani 1 1 d . . .
H10A H 0.0388 -0.1101 0.1288 0.332 Uiso 1 1 d R . .
H10B H 0.1001 -0.2198 0.1446 0.332 Uiso 1 1 d R . .
O11 O 0.7429(5) 0.2369(5) 0.2929(4) 0.113(2) Uani 1 1 d . . .
H11A H 0.7670 0.2216 0.3515 0.170 Uiso 1 1 d R . .
H11B H 0.7837 0.1902 0.2726 0.170 Uiso 1 1 d R . .
S1 S 0.64660(19) -0.26798(16) 0.70220(13) 0.0774(5) Uani 1 1 d . . .
S2 S 1.28295(18) 0.22775(17) -0.17455(14) 0.0800(5) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O8 2.258(4) 2_556 ?
Cd1 N2 2.312(4) . ?
Cd1 O5 2.321(4) . ?
Cd1 O2 2.383(3) . ?
Cd1 N1 2.392(4) . ?
Cd1 O1 2.416(4) . ?
Cd1 O6 2.592(5) . ?
Cd1 C1 2.738(5) . ?
Cd2 O7 2.209(5) 2_656 ?
Cd2 O9 2.253(4) . ?
Cd2 N4 2.263(4) . ?
Cd2 O3 2.299(4) . ?
Cd2 O4 2.400(5) . ?
Cd2 N5 2.456(5) . ?
Cd2 C8 2.714(5) . ?
N1 C17 1.312(7) . ?
N1 C18 1.378(7) . ?
N2 C20 1.317(6) . ?
N2 C21 1.385(7) . ?
N3 C20 1.367(6) . ?
N3 C26 1.388(7) . ?
N3 C27 1.465(6) . ?
N4 C44 1.311(7) . ?
N4 C31 1.390(7) . ?
N5 C39 1.294(8) . ?
N5 C37 1.357(7) . ?
N6 C44 1.357(7) . ?
N6 C36 1.417(8) . ?
N6 C40 1.448(7) . ?
C1 O2 1.247(6) . ?
C1 O1 1.264(5) . ?
C1 C2 1.504(7) . ?
C2 C3 1.372(7) . ?
C2 C7 1.391(6) . ?
C3 C4 1.388(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.373(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.383(7) . ?
C6 C8 1.502(7) . ?
C7 H7 0.9300 . ?
C8 O3 1.218(7) . ?
C8 O4 1.224(7) . ?
C9 O5 1.251(7) . ?
C9 O6 1.253(6) . ?
C9 C10 1.500(7) . ?
C10 C11 1.381(7) . ?
C10 C16 1.389(8) . ?
C11 C12 1.391(6) . ?
C11 H11 0.9300 . ?
C12 C14 1.377(8) . ?
C12 C13 1.523(8) . ?
C13 O7 1.245(8) . ?
C13 O8 1.245(7) . ?
C14 C15 1.369(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.394(8) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 S1 1.692(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.365(8) . ?
C18 C20 1.457(8) . ?
C19 S1 1.702(8) . ?
C19 H19 0.9300 . ?
C21 C22 1.383(8) . ?
C21 C26 1.398(7) . ?
C22 C23 1.377(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.390(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.368(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.393(8) . ?
C25 H25 0.9300 . ?
C27 C28 1.517(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C30 1.370(7) . ?
C28 C29 1.375(7) . ?
C44 C37 1.485(8) . ?
C29 C30 1.383(7) 2_746 ?
C29 H29 0.9300 . ?
C30 C29 1.383(7) 2_746 ?
C30 H30 0.9300 . ?
C31 C36 1.386(8) . ?
C31 C32 1.412(8) . ?
C32 C33 1.398(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.290(10) . ?
C33 H33 0.9300 . ?
C34 C35 1.385(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.377(9) . ?
C35 H35 0.9300 . ?
C37 C38 1.356(9) . ?
C38 S2 1.690(8) . ?
C38 H38 0.9300 . ?
C39 S2 1.703(7) . ?
C39 H39 0.9300 . ?
C40 C41 1.519(7) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.376(7) . ?
C41 C43 1.386(7) . ?
C42 C43 1.377(7) 2_865 ?
C42 H42 0.9300 . ?
C43 C42 1.377(7) 2_865 ?
C43 H43 0.9300 . ?
O7 Cd2 2.209(5) 2_656 ?
O8 Cd1 2.258(4) 2_556 ?
O9 H9A 0.8500 . ?
O9 H9B 0.8499 . ?
O10 H10A 0.8500 . ?
O10 H10B 0.8500 . ?
O11 H11A 0.8500 . ?
O11 H11B 0.8500 . ?

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
O8 Cd1 N2 173.33(16) 2_556 . ?
O8 Cd1 O5 82.23(15) 2_556 . ?
N2 Cd1 O5 102.98(15) . . ?
O8 Cd1 O2 79.03(14) 2_556 . ?
N2 Cd1 O2 96.99(14) . . ?
O5 Cd1 O2 155.76(15) . . ?
O8 Cd1 N1 114.35(18) 2_556 . ?
N2 Cd1 N1 70.50(15) . . ?
O5 Cd1 N1 86.65(15) . . ?
O2 Cd1 N1 87.20(14) . . ?
O8 Cd1 O1 82.69(16) 2_556 . ?
N2 Cd1 O1 90.64(14) . . ?
O5 Cd1 O1 137.62(14) . . ?
O2 Cd1 O1 54.52(12) . . ?
N1 Cd1 O1 135.49(13) . . ?
O8 Cd1 O6 88.63(15) 2_556 . ?
N2 Cd1 O6 91.26(13) . . ?
O5 Cd1 O6 52.66(14) . . ?
O2 Cd1 O6 141.16(12) . . ?
N1 Cd1 O6 131.02(14) . . ?
O1 Cd1 O6 87.64(12) . . ?
O8 Cd1 C1 78.69(15) 2_556 . ?
N2 Cd1 C1 95.32(14) . . ?
O5 Cd1 C1 157.42(15) . . ?
O2 Cd1 C1 27.05(13) . . ?
N1 Cd1 C1 112.19(14) . . ?
O1 Cd1 C1 27.50(12) . . ?
O6 Cd1 C1 114.55(14) . . ?
O7 Cd2 O9 93.08(17) 2_656 . ?
O7 Cd2 N4 90.88(18) 2_656 . ?
O9 Cd2 N4 135.37(15) . . ?
O7 Cd2 O3 82.27(18) 2_656 . ?
O9 Cd2 O3 108.67(19) . . ?
N4 Cd2 O3 115.91(19) . . ?
O7 Cd2 O4 135.26(17) 2_656 . ?
O9 Cd2 O4 97.22(19) . . ?
N4 Cd2 O4 110.58(19) . . ?
O3 Cd2 O4 53.17(17) . . ?
O7 Cd2 N5 142.97(17) 2_656 . ?
O9 Cd2 N5 82.05(16) . . ?
N4 Cd2 N5 68.87(17) . . ?
O3 Cd2 N5 134.13(17) . . ?
O4 Cd2 N5 81.70(16) . . ?
O7 Cd2 C8 108.46(18) 2_656 . ?
O9 Cd2 C8 102.60(16) . . ?
N4 Cd2 C8 118.08(17) . . ?
O3 Cd2 C8 26.50(16) . . ?
O4 Cd2 C8 26.80(16) . . ?
N5 Cd2 C8 108.42(17) . . ?
C17 N1 C18 111.0(5) . . ?
C17 N1 Cd1 133.7(4) . . ?
C18 N1 Cd1 115.1(3) . . ?
C20 N2 C21 106.6(4) . . ?
C20 N2 Cd1 117.8(3) . . ?
C21 N2 Cd1 135.6(3) . . ?
C20 N3 C26 106.6(4) . . ?
C20 N3 C27 129.6(5) . . ?
C26 N3 C27 123.8(4) . . ?
C44 N4 C31 105.9(5) . . ?
C44 N4 Cd2 121.6(4) . . ?
C31 N4 Cd2 132.3(4) . . ?
C39 N5 C37 112.0(5) . . ?
C39 N5 Cd2 131.6(4) . . ?
C37 N5 Cd2 116.3(4) . . ?
C44 N6 C36 106.2(5) . . ?
C44 N6 C40 130.2(6) . . ?
C36 N6 C40 123.6(5) . . ?
O2 C1 O1 122.2(5) . . ?
O2 C1 C2 119.6(4) . . ?
O1 C1 C2 118.2(4) . . ?
O2 C1 Cd1 60.4(3) . . ?
O1 C1 Cd1 61.9(3) . . ?
C2 C1 Cd1 178.3(3) . . ?
C3 C2 C7 119.3(5) . . ?
C3 C2 C1 120.4(4) . . ?
C7 C2 C1 120.1(4) . . ?
C2 C3 C4 120.0(5) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.3(5) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C6 C5 C4 120.3(5) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 119.5(5) . . ?
C5 C6 C8 120.8(5) . . ?
C7 C6 C8 119.7(5) . . ?
C6 C7 C2 120.6(5) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
O3 C8 O4 119.1(5) . . ?
O3 C8 C6 120.4(5) . . ?
O4 C8 C6 120.5(5) . . ?
O3 C8 Cd2 57.4(3) . . ?
O4 C8 Cd2 62.1(3) . . ?
C6 C8 Cd2 174.1(4) . . ?
O5 C9 O6 122.2(5) . . ?
O5 C9 C10 118.1(5) . . ?
O6 C9 C10 119.6(5) . . ?
C11 C10 C16 118.9(5) . . ?
C11 C10 C9 119.5(5) . . ?
C16 C10 C9 121.5(5) . . ?
C10 C11 C12 120.9(5) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C14 C12 C11 119.4(5) . . ?
C14 C12 C13 122.2(5) . . ?
C11 C12 C13 118.4(5) . . ?
O7 C13 O8 126.0(6) . . ?
O7 C13 C12 115.8(5) . . ?
O8 C13 C12 118.2(6) . . ?
C15 C14 C12 120.6(5) . . ?
C15 C14 H14 119.7 . . ?
C12 C14 H14 119.7 . . ?
C14 C15 C16 119.9(5) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C10 C16 C15 120.2(6) . . ?
C10 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
N1 C17 S1 114.6(5) . . ?
N1 C17 H17 122.7 . . ?
S1 C17 H17 122.7 . . ?
C19 C18 N1 114.0(5) . . ?
C19 C18 C20 130.3(5) . . ?
N1 C18 C20 115.6(4) . . ?
C18 C19 S1 110.2(5) . . ?
C18 C19 H19 124.9 . . ?
S1 C19 H19 124.9 . . ?
N2 C20 N3 112.1(5) . . ?
N2 C20 C18 120.1(5) . . ?
N3 C20 C18 127.7(5) . . ?
C22 C21 N2 130.3(5) . . ?
C22 C21 C26 121.0(5) . . ?
N2 C21 C26 108.7(5) . . ?
C23 C22 C21 117.3(6) . . ?
C23 C22 H22 121.3 . . ?
C21 C22 H22 121.3 . . ?
C22 C23 C24 121.5(6) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C25 C24 C23 121.9(6) . . ?
C25 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
C24 C25 C26 117.0(6) . . ?
C24 C25 H25 121.5 . . ?
C26 C25 H25 121.5 . . ?
N3 C26 C25 132.6(5) . . ?
N3 C26 C21 106.1(5) . . ?
C25 C26 C21 121.2(6) . . ?
N3 C27 C28 114.0(4) . . ?
N3 C27 H27A 108.7 . . ?
C28 C27 H27A 108.7 . . ?
N3 C27 H27B 108.7 . . ?
C28 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
C30 C28 C29 117.6(5) . . ?
C30 C28 C27 118.0(4) . . ?
C29 C28 C27 124.4(4) . . ?
N4 C44 N6 113.1(5) . . ?
N4 C44 C37 119.3(5) . . ?
N6 C44 C37 127.5(5) . . ?
C28 C29 C30 121.5(5) . 2_746 ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 2_746 . ?
C28 C30 C29 120.9(5) . 2_746 ?
C28 C30 H30 119.6 . . ?
C29 C30 H30 119.6 2_746 . ?
C36 C31 N4 109.8(5) . . ?
C36 C31 C32 120.3(6) . . ?
N4 C31 C32 130.0(6) . . ?
C33 C32 C31 113.9(6) . . ?
C33 C32 H32 123.0 . . ?
C31 C32 H32 123.0 . . ?
C34 C33 C32 124.2(8) . . ?
C34 C33 H33 117.9 . . ?
C32 C33 H33 117.9 . . ?
C33 C34 C35 124.2(7) . . ?
C33 C34 H34 117.9 . . ?
C35 C34 H34 117.9 . . ?
C36 C35 C34 114.1(7) . . ?
C36 C35 H35 123.0 . . ?
C34 C35 H35 123.0 . . ?
C35 C36 C31 123.3(7) . . ?
C35 C36 N6 131.6(6) . . ?
C31 C36 N6 105.1(5) . . ?
C38 C37 N5 113.7(6) . . ?
C38 C37 C44 132.6(6) . . ?
N5 C37 C44 113.6(5) . . ?
C37 C38 S2 110.8(5) . . ?
C37 C38 H38 124.6 . . ?
S2 C38 H38 124.6 . . ?
N5 C39 S2 114.1(5) . . ?
N5 C39 H39 122.9 . . ?
S2 C39 H39 122.9 . . ?
N6 C40 C41 113.0(5) . . ?
N6 C40 H40A 109.0 . . ?
C41 C40 H40A 109.0 . . ?
N6 C40 H40B 109.0 . . ?
C41 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
C42 C41 C43 118.1(5) . . ?
C42 C41 C40 123.1(5) . . ?
C43 C41 C40 118.8(5) . . ?
C41 C42 C43 121.3(5) . 2_865 ?
C41 C42 H42 119.4 . . ?
C43 C42 H42 119.4 2_865 . ?
C42 C43 C41 120.6(5) 2_865 . ?
C42 C43 H43 119.7 2_865 . ?
C41 C43 H43 119.7 . . ?
C1 O1 Cd1 90.6(3) . . ?
C1 O2 Cd1 92.5(3) . . ?
C8 O3 Cd2 96.1(4) . . ?
C8 O4 Cd2 91.1(4) . . ?
C9 O5 Cd1 97.5(3) . . ?
C9 O6 Cd1 84.9(4) . . ?
C13 O7 Cd2 137.6(4) . 2_656 ?
C13 O8 Cd1 131.8(4) . 2_556 ?
Cd2 O9 H9A 112.9 . . ?
Cd2 O9 H9B 104.8 . . ?
H9A O9 H9B 116.3 . . ?
H10A O10 H10B 113.1 . . ?
H11A O11 H11B 111.7 . . ?
C17 S1 C19 90.2(3) . . ?
C38 S2 C39 89.4(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
O8 Cd1 N1 C17 7.1(6) 2_556 . . . ?
N2 Cd1 N1 C17 -177.8(5) . . . . ?
O5 Cd1 N1 C17 -72.8(5) . . . . ?
O2 Cd1 N1 C17 83.7(5) . . . . ?
O1 Cd1 N1 C17 112.2(5) . . . . ?
O6 Cd1 N1 C17 -103.9(5) . . . . ?
C1 Cd1 N1 C17 94.3(5) . . . . ?
O8 Cd1 N1 C18 -167.0(3) 2_556 . . . ?
N2 Cd1 N1 C18 8.0(3) . . . . ?
O5 Cd1 N1 C18 113.1(3) . . . . ?
O2 Cd1 N1 C18 -90.4(3) . . . . ?
O1 Cd1 N1 C18 -61.9(4) . . . . ?
O6 Cd1 N1 C18 82.0(4) . . . . ?
C1 Cd1 N1 C18 -79.8(4) . . . . ?
O8 Cd1 N2 C20 130.3(13) 2_556 . . . ?
O5 Cd1 N2 C20 -88.9(4) . . . . ?
O2 Cd1 N2 C20 77.3(4) . . . . ?
N1 Cd1 N2 C20 -7.2(3) . . . . ?
O1 Cd1 N2 C20 131.6(4) . . . . ?
O6 Cd1 N2 C20 -140.8(3) . . . . ?
C1 Cd1 N2 C20 104.4(4) . . . . ?
O8 Cd1 N2 C21 -46.4(15) 2_556 . . . ?
O5 Cd1 N2 C21 94.4(4) . . . . ?
O2 Cd1 N2 C21 -99.4(4) . . . . ?
N1 Cd1 N2 C21 176.1(5) . . . . ?
O1 Cd1 N2 C21 -45.1(4) . . . . ?
O6 Cd1 N2 C21 42.6(4) . . . . ?
C1 Cd1 N2 C21 -72.2(4) . . . . ?
O7 Cd2 N4 C44 144.0(4) 2_656 . . . ?
O9 Cd2 N4 C44 48.8(5) . . . . ?
O3 Cd2 N4 C44 -134.1(4) . . . . ?
O4 Cd2 N4 C44 -76.1(4) . . . . ?
N5 Cd2 N4 C44 -4.2(4) . . . . ?
C8 Cd2 N4 C44 -104.4(4) . . . . ?
O7 Cd2 N4 C31 -30.0(5) 2_656 . . . ?
O9 Cd2 N4 C31 -125.3(4) . . . . ?
O3 Cd2 N4 C31 51.8(5) . . . . ?
O4 Cd2 N4 C31 109.9(5) . . . . ?
N5 Cd2 N4 C31 -178.2(5) . . . . ?
C8 Cd2 N4 C31 81.5(5) . . . . ?
O7 Cd2 N5 C39 124.8(6) 2_656 . . . ?
O9 Cd2 N5 C39 40.2(6) . . . . ?
N4 Cd2 N5 C39 -174.3(6) . . . . ?
O3 Cd2 N5 C39 -68.1(6) . . . . ?
O4 Cd2 N5 C39 -58.3(6) . . . . ?
C8 Cd2 N5 C39 -60.5(6) . . . . ?
O7 Cd2 N5 C37 -58.8(5) 2_656 . . . ?
O9 Cd2 N5 C37 -143.3(4) . . . . ?
N4 Cd2 N5 C37 2.2(4) . . . . ?
O3 Cd2 N5 C37 108.3(4) . . . . ?
O4 Cd2 N5 C37 118.1(4) . . . . ?
C8 Cd2 N5 C37 116.0(4) . . . . ?
O8 Cd1 C1 O2 88.0(3) 2_556 . . . ?
N2 Cd1 C1 O2 -95.0(3) . . . . ?
O5 Cd1 C1 O2 120.8(4) . . . . ?
N1 Cd1 C1 O2 -23.9(3) . . . . ?
O1 Cd1 C1 O2 -176.1(5) . . . . ?
O6 Cd1 C1 O2 171.2(3) . . . . ?
O8 Cd1 C1 O1 -95.9(3) 2_556 . . . ?
N2 Cd1 C1 O1 81.1(3) . . . . ?
O5 Cd1 C1 O1 -63.1(5) . . . . ?
O2 Cd1 C1 O1 176.1(5) . . . . ?
N1 Cd1 C1 O1 152.2(3) . . . . ?
O6 Cd1 C1 O1 -12.7(3) . . . . ?
O8 Cd1 C1 C2 -3(12) 2_556 . . . ?
N2 Cd1 C1 C2 174(12) . . . . ?
O5 Cd1 C1 C2 30(12) . . . . ?
O2 Cd1 C1 C2 -91(12) . . . . ?
N1 Cd1 C1 C2 -114(12) . . . . ?
O1 Cd1 C1 C2 93(12) . . . . ?
O6 Cd1 C1 C2 81(12) . . . . ?
O2 C1 C2 C3 -171.6(5) . . . . ?
O1 C1 C2 C3 10.4(7) . . . . ?
Cd1 C1 C2 C3 -82(12) . . . . ?
O2 C1 C2 C7 12.1(7) . . . . ?
O1 C1 C2 C7 -165.9(5) . . . . ?
Cd1 C1 C2 C7 102(12) . . . . ?
C7 C2 C3 C4 1.8(8) . . . . ?
C1 C2 C3 C4 -174.5(5) . . . . ?
C2 C3 C4 C5 1.2(9) . . . . ?
C3 C4 C5 C6 -1.9(9) . . . . ?
C4 C5 C6 C7 -0.3(8) . . . . ?
C4 C5 C6 C8 176.7(5) . . . . ?
C5 C6 C7 C2 3.3(8) . . . . ?
C8 C6 C7 C2 -173.7(5) . . . . ?
C3 C2 C7 C6 -4.1(8) . . . . ?
C1 C2 C7 C6 172.2(5) . . . . ?
C5 C6 C8 O3 163.6(6) . . . . ?
C7 C6 C8 O3 -19.5(9) . . . . ?
C5 C6 C8 O4 -15.2(9) . . . . ?
C7 C6 C8 O4 161.8(6) . . . . ?
C5 C6 C8 Cd2 -130(4) . . . . ?
C7 C6 C8 Cd2 47(4) . . . . ?
O7 Cd2 C8 O3 9.0(5) 2_656 . . . ?
O9 Cd2 C8 O3 106.7(4) . . . . ?
N4 Cd2 C8 O3 -92.3(5) . . . . ?
O4 Cd2 C8 O3 -172.4(7) . . . . ?
N5 Cd2 C8 O3 -167.6(4) . . . . ?
O7 Cd2 C8 O4 -178.6(4) 2_656 . . . ?
O9 Cd2 C8 O4 -81.0(5) . . . . ?
N4 Cd2 C8 O4 80.1(5) . . . . ?
O3 Cd2 C8 O4 172.4(7) . . . . ?
N5 Cd2 C8 O4 4.7(5) . . . . ?
O7 Cd2 C8 C6 -61(4) 2_656 . . . ?
O9 Cd2 C8 C6 37(4) . . . . ?
N4 Cd2 C8 C6 -162(4) . . . . ?
O3 Cd2 C8 C6 -70(4) . . . . ?
O4 Cd2 C8 C6 118(4) . . . . ?
N5 Cd2 C8 C6 123(4) . . . . ?
O5 C9 C10 C11 2.7(7) . . . . ?
O6 C9 C10 C11 -174.6(5) . . . . ?
O5 C9 C10 C16 179.7(5) . . . . ?
O6 C9 C10 C16 2.3(7) . . . . ?
C16 C10 C11 C12 -0.4(7) . . . . ?
C9 C10 C11 C12 176.6(4) . . . . ?
C10 C11 C12 C14 1.5(7) . . . . ?
C10 C11 C12 C13 -177.9(4) . . . . ?
C14 C12 C13 O7 166.7(5) . . . . ?
C11 C12 C13 O7 -14.0(7) . . . . ?
C14 C12 C13 O8 -12.4(7) . . . . ?
C11 C12 C13 O8 166.9(5) . . . . ?
C11 C12 C14 C15 0.0(8) . . . . ?
C13 C12 C14 C15 179.3(5) . . . . ?
C12 C14 C15 C16 -2.4(9) . . . . ?
C11 C10 C16 C15 -2.1(8) . . . . ?
C9 C10 C16 C15 -179.0(5) . . . . ?
C14 C15 C16 C10 3.5(9) . . . . ?
C18 N1 C17 S1 0.9(6) . . . . ?
Cd1 N1 C17 S1 -173.4(3) . . . . ?
C17 N1 C18 C19 -1.2(7) . . . . ?
Cd1 N1 C18 C19 174.3(4) . . . . ?
C17 N1 C18 C20 176.4(5) . . . . ?
Cd1 N1 C18 C20 -8.2(5) . . . . ?
N1 C18 C19 S1 0.9(6) . . . . ?
C20 C18 C19 S1 -176.2(4) . . . . ?
C21 N2 C20 N3 0.3(5) . . . . ?
Cd1 N2 C20 N3 -177.3(3) . . . . ?
C21 N2 C20 C18 -176.6(4) . . . . ?
Cd1 N2 C20 C18 5.8(6) . . . . ?
C26 N3 C20 N2 0.3(5) . . . . ?
C27 N3 C20 N2 178.7(4) . . . . ?
C26 N3 C20 C18 176.9(5) . . . . ?
C27 N3 C20 C18 -4.7(8) . . . . ?
C19 C18 C20 N2 178.9(6) . . . . ?
N1 C18 C20 N2 1.8(7) . . . . ?
C19 C18 C20 N3 2.6(9) . . . . ?
N1 C18 C20 N3 -174.5(4) . . . . ?
C20 N2 C21 C22 178.0(5) . . . . ?
Cd1 N2 C21 C22 -5.1(8) . . . . ?
C20 N2 C21 C26 -0.8(5) . . . . ?
Cd1 N2 C21 C26 176.1(3) . . . . ?
N2 C21 C22 C23 -178.5(5) . . . . ?
C26 C21 C22 C23 0.1(7) . . . . ?
C21 C22 C23 C24 0.6(8) . . . . ?
C22 C23 C24 C25 -1.4(9) . . . . ?
C23 C24 C25 C26 1.3(9) . . . . ?
C20 N3 C26 C25 -178.3(6) . . . . ?
C27 N3 C26 C25 3.2(9) . . . . ?
C20 N3 C26 C21 -0.8(5) . . . . ?
C27 N3 C26 C21 -179.3(4) . . . . ?
C24 C25 C26 N3 176.6(5) . . . . ?
C24 C25 C26 C21 -0.6(8) . . . . ?
C22 C21 C26 N3 -177.9(4) . . . . ?
N2 C21 C26 N3 1.0(5) . . . . ?
C22 C21 C26 C25 -0.1(8) . . . . ?
N2 C21 C26 C25 178.8(5) . . . . ?
C20 N3 C27 C28 -87.2(7) . . . . ?
C26 N3 C27 C28 90.9(6) . . . . ?
N3 C27 C28 C30 -172.0(5) . . . . ?
N3 C27 C28 C29 7.1(8) . . . . ?
C31 N4 C44 N6 -0.2(6) . . . . ?
Cd2 N4 C44 N6 -175.7(3) . . . . ?
C31 N4 C44 C37 -178.8(4) . . . . ?
Cd2 N4 C44 C37 5.8(7) . . . . ?
C36 N6 C44 N4 0.4(6) . . . . ?
C40 N6 C44 N4 179.7(5) . . . . ?
C36 N6 C44 C37 178.8(5) . . . . ?
C40 N6 C44 C37 -1.9(9) . . . . ?
C30 C28 C29 C30 -1.2(11) . . . 2_746 ?
C27 C28 C29 C30 179.6(6) . . . 2_746 ?
C29 C28 C30 C29 1.2(11) . . . 2_746 ?
C27 C28 C30 C29 -179.6(6) . . . 2_746 ?
C44 N4 C31 C36 0.0(6) . . . . ?
Cd2 N4 C31 C36 174.7(4) . . . . ?
C44 N4 C31 C32 178.7(6) . . . . ?
Cd2 N4 C31 C32 -6.5(9) . . . . ?
C36 C31 C32 C33 -0.9(8) . . . . ?
N4 C31 C32 C33 -179.5(6) . . . . ?
C31 C32 C33 C34 1.1(10) . . . . ?
C32 C33 C34 C35 -1.5(12) . . . . ?
C33 C34 C35 C36 1.6(10) . . . . ?
C34 C35 C36 C31 -1.5(9) . . . . ?
C34 C35 C36 N6 178.4(6) . . . . ?
N4 C31 C36 C35 -179.9(5) . . . . ?
C32 C31 C36 C35 1.2(9) . . . . ?
N4 C31 C36 N6 0.2(6) . . . . ?
C32 C31 C36 N6 -178.7(5) . . . . ?
C44 N6 C36 C35 179.8(6) . . . . ?
C40 N6 C36 C35 0.4(9) . . . . ?
C44 N6 C36 C31 -0.3(6) . . . . ?
C40 N6 C36 C31 -179.7(5) . . . . ?
C39 N5 C37 C38 -1.2(8) . . . . ?
Cd2 N5 C37 C38 -178.4(4) . . . . ?
C39 N5 C37 C44 176.8(5) . . . . ?
Cd2 N5 C37 C44 -0.3(6) . . . . ?
N4 C44 C37 C38 174.2(6) . . . . ?
N6 C44 C37 C38 -4.1(10) . . . . ?
N4 C44 C37 N5 -3.3(7) . . . . ?
N6 C44 C37 N5 178.3(5) . . . . ?
N5 C37 C38 S2 0.9(7) . . . . ?
C44 C37 C38 S2 -176.6(5) . . . . ?
C37 N5 C39 S2 1.0(7) . . . . ?
Cd2 N5 C39 S2 177.5(3) . . . . ?
C44 N6 C40 C41 -99.4(7) . . . . ?
C36 N6 C40 C41 79.9(7) . . . . ?
N6 C40 C41 C42 31.1(9) . . . . ?
N6 C40 C41 C43 -149.9(6) . . . . ?
C43 C41 C42 C43 -0.3(10) . . . 2_865 ?
C40 C41 C42 C43 178.6(6) . . . 2_865 ?
C42 C41 C43 C42 0.3(10) . . . 2_865 ?
C40 C41 C43 C42 -178.7(6) . . . 2_865 ?
O2 C1 O1 Cd1 4.0(5) . . . . ?
C2 C1 O1 Cd1 -178.0(4) . . . . ?
O8 Cd1 O1 C1 79.5(3) 2_556 . . . ?
N2 Cd1 O1 C1 -100.3(3) . . . . ?
O5 Cd1 O1 C1 149.5(3) . . . . ?
O2 Cd1 O1 C1 -2.2(3) . . . . ?
N1 Cd1 O1 C1 -38.0(4) . . . . ?
O6 Cd1 O1 C1 168.4(3) . . . . ?
O1 C1 O2 Cd1 -4.1(5) . . . . ?
C2 C1 O2 Cd1 178.0(4) . . . . ?
O8 Cd1 O2 C1 -86.6(3) 2_556 . . . ?
N2 Cd1 O2 C1 88.0(3) . . . . ?
O5 Cd1 O2 C1 -126.6(4) . . . . ?
N1 Cd1 O2 C1 158.0(3) . . . . ?
O1 Cd1 O2 C1 2.2(3) . . . . ?
O6 Cd1 O2 C1 -12.8(4) . . . . ?
O4 C8 O3 Cd2 -7.7(7) . . . . ?
C6 C8 O3 Cd2 173.5(5) . . . . ?
O7 Cd2 O3 C8 -171.4(5) 2_656 . . . ?
O9 Cd2 O3 C8 -80.7(4) . . . . ?
N4 Cd2 O3 C8 101.4(4) . . . . ?
O4 Cd2 O3 C8 4.3(4) . . . . ?
N5 Cd2 O3 C8 16.4(6) . . . . ?
O3 C8 O4 Cd2 7.4(7) . . . . ?
C6 C8 O4 Cd2 -173.9(5) . . . . ?
O7 Cd2 O4 C8 1.9(6) 2_656 . . . ?
O9 Cd2 O4 C8 103.7(4) . . . . ?
N4 Cd2 O4 C8 -111.8(4) . . . . ?
O3 Cd2 O4 C8 -4.2(4) . . . . ?
N5 Cd2 O4 C8 -175.5(5) . . . . ?
O6 C9 O5 Cd1 18.1(5) . . . . ?
C10 C9 O5 Cd1 -159.2(4) . . . . ?
O8 Cd1 O5 C9 85.0(3) 2_556 . . . ?
N2 Cd1 O5 C9 -90.7(3) . . . . ?
O2 Cd1 O5 C9 124.6(4) . . . . ?
N1 Cd1 O5 C9 -159.8(3) . . . . ?
O1 Cd1 O5 C9 14.9(4) . . . . ?
O6 Cd1 O5 C9 -9.2(3) . . . . ?
C1 Cd1 O5 C9 52.6(6) . . . . ?
O5 C9 O6 Cd1 -16.1(5) . . . . ?
C10 C9 O6 Cd1 161.2(4) . . . . ?
O8 Cd1 O6 C9 -72.1(3) 2_556 . . . ?
N2 Cd1 O6 C9 114.5(3) . . . . ?
O5 Cd1 O6 C9 9.1(3) . . . . ?
O2 Cd1 O6 C9 -142.7(3) . . . . ?
N1 Cd1 O6 C9 49.6(4) . . . . ?
O1 Cd1 O6 C9 -154.9(3) . . . . ?
C1 Cd1 O6 C9 -149.0(3) . . . . ?
O8 C13 O7 Cd2 16.3(10) . . . 2_656 ?
C12 C13 O7 Cd2 -162.8(4) . . . 2_656 ?
O7 C13 O8 Cd1 84.8(8) . . . 2_556 ?
C12 C13 O8 Cd1 -96.2(6) . . . 2_556 ?
N1 C17 S1 C19 -0.4(5) . . . . ?
C18 C19 S1 C17 -0.3(5) . . . . ?
C37 C38 S2 C39 -0.3(5) . . . . ?
N5 C39 S2 C38 -0.4(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        27.89
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         3.145
_refine_diff_density_min         -1.892
_refine_diff_density_rms         0.097
_database_code_depnum_ccdc_archive 'CCDC 988562'
#######################################################################
#
#                 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_complex4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            {[Cd(btbb)0.5(btec)0.5(H2O)]2H2O}n
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H13 Cd N3 O5 S, 2(H2 O)'
_chemical_formula_sum            'C19 H17 Cd N3 O7 S'
_chemical_formula_weight         543.82

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   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.780(3)
_cell_length_b                   10.494(2)
_cell_length_c                   15.870(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.31(3)
_cell_angle_gamma                90.00
_cell_volume                     2008.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4404
_cell_measurement_theta_min      1.6884
_cell_measurement_theta_max      27.8804

_exptl_crystal_description       bite-size-shaped
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1088
_exptl_absorpt_coefficient_mu    1.240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7720
_exptl_absorpt_correction_T_max  0.8358
_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  Saturn724
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            20277
_diffrn_reflns_av_R_equivalents  0.0886
_diffrn_reflns_av_sigmaI/netI    0.0909
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         27.88
_reflns_number_total             4758
_reflns_number_gt                3724
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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)+(0.0463P)²+10.5000P] 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         4758
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0844
_refine_ls_wR_factor_ref         0.1676
_refine_ls_wR_factor_gt          0.1521
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_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
O7 O 0.3209(7) 0.3944(10) 0.7455(5) 0.116(4) Uani 1 1 d . . .
H7A H 0.2792 0.3544 0.7686 0.174 Uiso 1 1 d R . .
H7B H 0.3299 0.3553 0.7014 0.174 Uiso 1 1 d R . .
Cd1 Cd 0.63880(5) 0.53251(5) 0.88754(3) 0.03037(18) Uani 1 1 d . . .
N1 N 0.7363(6) 0.4321(7) 1.0313(4) 0.0439(18) Uani 1 1 d . . .
N2 N 0.8150(5) 0.4697(6) 0.8936(4) 0.0309(14) Uani 1 1 d . . .
N3 N 0.9686(5) 0.3528(6) 0.9509(4) 0.0329(14) Uani 1 1 d . . .
C1 C 0.5670(6) 0.4582(8) 0.6921(5) 0.0327(17) Uani 1 1 d . . .
C2 C 0.5286(6) 0.4777(7) 0.5923(4) 0.0266(15) Uani 1 1 d . . .
C3 C 0.5621(6) 0.5880(7) 0.5591(4) 0.0289(16) Uani 1 1 d . . .
H3 H 0.6033 0.6480 0.5996 0.035 Uiso 1 1 calc R . .
C4 C 0.4631(6) 0.3877(7) 0.5313(5) 0.0281(16) Uani 1 1 d . . .
C5 C 0.4195(6) 0.2668(7) 0.5596(5) 0.0317(17) Uani 1 1 d . . .
C6 C 1.0823(7) -0.0844(8) 1.0421(5) 0.0369(18) Uani 1 1 d . . .
H6 H 1.1385 -0.1414 1.0708 0.044 Uiso 1 1 calc R . .
C7 C 1.1058(6) 0.0436(7) 1.0438(5) 0.0321(17) Uani 1 1 d . . .
H7 H 1.1775 0.0720 1.0735 0.039 Uiso 1 1 calc R . .
C8 C 1.0240(6) 0.1302(7) 1.0019(5) 0.0257(15) Uani 1 1 d . . .
C9 C 1.0521(6) 0.2702(7) 1.0097(5) 0.0360(18) Uani 1 1 d . . .
H9A H 1.0647 0.2966 1.0708 0.043 Uiso 1 1 calc R . .
H9B H 1.1210 0.2822 0.9975 0.043 Uiso 1 1 calc R . .
C10 C 0.9719(7) 0.4008(8) 0.8703(5) 0.0355(18) Uani 1 1 d . . .
C11 C 1.0494(7) 0.3878(9) 0.8267(6) 0.045(2) Uani 1 1 d . . .
H11 H 1.1124 0.3375 0.8497 0.055 Uiso 1 1 calc R . .
C12 C 1.0280(9) 0.4531(10) 0.7480(7) 0.060(3) Uani 1 1 d . . .
H12 H 1.0783 0.4477 0.7172 0.073 Uiso 1 1 calc R . .
C13 C 0.9327(9) 0.5276(10) 0.7126(6) 0.058(3) Uani 1 1 d . . .
H13 H 0.9208 0.5699 0.6587 0.070 Uiso 1 1 calc R . .
C14 C 0.8562(8) 0.5395(8) 0.7562(5) 0.044(2) Uani 1 1 d . . .
H14 H 0.7932 0.5896 0.7327 0.053 Uiso 1 1 calc R . .
C15 C 0.8755(7) 0.4750(7) 0.8355(5) 0.0333(17) Uani 1 1 d . . .
C16 C 0.8736(6) 0.3957(7) 0.9616(5) 0.0302(16) Uani 1 1 d . . .
C17 C 0.8319(6) 0.3692(7) 1.0351(5) 0.0285(16) Uani 1 1 d . . .
C18 C 0.8713(7) 0.2875(8) 1.1053(6) 0.043(2) Uani 1 1 d . . .
H18 H 0.9354 0.2388 1.1171 0.051 Uiso 1 1 calc R . .
C19 C 0.7047(7) 0.3965(10) 1.0978(6) 0.053(2) Uani 1 1 d . . .
H19 H 0.6411 0.4289 1.1062 0.063 Uiso 1 1 calc R . .
O1 O 0.5787(5) 0.5555(5) 0.7402(3) 0.0450(15) Uani 1 1 d . . .
O2 O 0.5873(6) 0.3470(6) 0.7193(4) 0.0578(18) Uani 1 1 d . . .
O3 O 0.4495(5) 0.1630(5) 0.5352(4) 0.0429(14) Uani 1 1 d . . .
O4 O 0.3519(5) 0.2688(5) 0.6001(4) 0.0435(14) Uani 1 1 d . . .
O5 O 0.5123(6) 0.3835(6) 0.8880(4) 0.0584(18) Uani 1 1 d . . .
H5A H 0.4889 0.3626 0.9304 0.088 Uiso 1 1 d R . .
H5B H 0.4848 0.3392 0.8410 0.088 Uiso 1 1 d R . .
O6 O 0.3366(6) 0.8546(8) 0.1719(7) 0.116(4) Uani 1 1 d . . .
H6B H 0.3322 0.9282 0.1929 0.174 Uiso 1 1 d R . .
H6A H 0.3564 0.7844 0.1992 0.174 Uiso 1 1 d R . .
S1 S 0.7868(2) 0.2874(3) 1.16827(15) 0.0563(7) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O7 H7A 0.8503 . ?
O7 H7B 0.8511 . ?
Cd1 O1 2.219(5) . ?
Cd1 O5 2.251(6) . ?
Cd1 N2 2.317(6) . ?
Cd1 O3 2.360(5) 2_656 ?
Cd1 N1 2.447(7) . ?
Cd1 O4 2.487(6) 2_656 ?
N1 C19 1.304(10) . ?
N1 C17 1.372(9) . ?
N2 C16 1.339(9) . ?
N2 C15 1.387(9) . ?
N3 C16 1.357(9) . ?
N3 C10 1.388(10) . ?
N3 C9 1.450(9) . ?
C1 O2 1.241(9) . ?
C1 O1 1.255(9) . ?
C1 C2 1.510(9) . ?
C2 C3 1.396(10) . ?
C2 C4 1.411(10) . ?
C3 C4 1.386(9) 3_666 ?
C3 H3 0.9300 . ?
C4 C3 1.386(9) 3_666 ?
C4 C5 1.512(10) . ?
C5 O4 1.237(9) . ?
C5 O3 1.257(9) . ?
C6 C7 1.374(11) . ?
C6 C8 1.392(10) 3_757 ?
C6 H6 0.9300 . ?
C7 C8 1.379(10) . ?
C7 H7 0.9300 . ?
C8 C6 1.392(10) 3_757 ?
C8 C9 1.507(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.390(11) . ?
C10 C15 1.406(11) . ?
C11 C12 1.370(13) . ?
C11 H11 0.9300 . ?
C12 C13 1.399(14) . ?
C12 H12 0.9300 . ?
C13 C14 1.377(13) . ?
C13 H13 0.9300 . ?
C14 C15 1.378(11) . ?
C14 H14 0.9300 . ?
C16 C17 1.460(10) . ?
C17 C18 1.364(10) . ?
C18 S1 1.697(8) . ?
C18 H18 0.9300 . ?
C19 S1 1.698(10) . ?
C19 H19 0.9300 . ?
O3 Cd1 2.360(5) 2_646 ?
O4 Cd1 2.487(6) 2_646 ?
O5 H5A 0.8500 . ?
O5 H5B 0.8500 . ?
O6 H6B 0.8500 . ?
O6 H6A 0.8500 . ?

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
H7A O7 H7B 113.0 . . ?
O1 Cd1 O5 94.6(2) . . ?
O1 Cd1 N2 93.9(2) . . ?
O5 Cd1 N2 119.4(2) . . ?
O1 Cd1 O3 115.2(2) . 2_656 ?
O5 Cd1 O3 86.2(2) . 2_656 ?
N2 Cd1 O3 140.2(2) . 2_656 ?
O1 Cd1 N1 157.1(2) . . ?
O5 Cd1 N1 80.9(2) . . ?
N2 Cd1 N1 69.5(2) . . ?
O3 Cd1 N1 87.1(2) 2_656 . ?
O1 Cd1 O4 88.0(2) . 2_656 ?
O5 Cd1 O4 135.1(2) . 2_656 ?
N2 Cd1 O4 105.1(2) . 2_656 ?
O3 Cd1 O4 53.05(18) 2_656 2_656 ?
N1 Cd1 O4 111.1(2) . 2_656 ?
C19 N1 C17 109.7(7) . . ?
C19 N1 Cd1 132.8(6) . . ?
C17 N1 Cd1 114.8(5) . . ?
C16 N2 C15 105.8(6) . . ?
C16 N2 Cd1 118.4(5) . . ?
C15 N2 Cd1 135.2(5) . . ?
C16 N3 C10 107.2(6) . . ?
C16 N3 C9 128.0(7) . . ?
C10 N3 C9 124.8(7) . . ?
O2 C1 O1 125.8(7) . . ?
O2 C1 C2 116.8(7) . . ?
O1 C1 C2 117.4(7) . . ?
C3 C2 C4 118.9(6) . . ?
C3 C2 C1 118.3(7) . . ?
C4 C2 C1 122.8(7) . . ?
C4 C3 C2 123.2(7) 3_666 . ?
C4 C3 H3 118.4 3_666 . ?
C2 C3 H3 118.4 . . ?
C3 C4 C2 117.9(7) 3_666 . ?
C3 C4 C5 118.6(7) 3_666 . ?
C2 C4 C5 123.5(6) . . ?
O4 C5 O3 120.7(7) . . ?
O4 C5 C4 122.0(7) . . ?
O3 C5 C4 117.1(7) . . ?
C7 C6 C8 121.2(7) . 3_757 ?
C7 C6 H6 119.4 . . ?
C8 C6 H6 119.4 3_757 . ?
C6 C7 C8 120.6(7) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C6 118.2(7) . 3_757 ?
C7 C8 C9 118.7(6) . . ?
C6 C8 C9 123.0(7) 3_757 . ?
N3 C9 C8 115.1(6) . . ?
N3 C9 H9A 108.5 . . ?
C8 C9 H9A 108.5 . . ?
N3 C9 H9B 108.5 . . ?
C8 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
N3 C10 C11 131.8(8) . . ?
N3 C10 C15 105.8(7) . . ?
C11 C10 C15 122.3(8) . . ?
C12 C11 C10 116.3(9) . . ?
C12 C11 H11 121.8 . . ?
C10 C11 H11 121.8 . . ?
C11 C12 C13 122.1(9) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C14 C13 C12 121.1(9) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 118.2(9) . . ?
C13 C14 H14 120.9 . . ?
C15 C14 H14 120.9 . . ?
C14 C15 N2 131.0(8) . . ?
C14 C15 C10 120.0(8) . . ?
N2 C15 C10 109.0(7) . . ?
N2 C16 N3 112.2(7) . . ?
N2 C16 C17 119.9(7) . . ?
N3 C16 C17 127.9(7) . . ?
C18 C17 N1 114.9(7) . . ?
C18 C17 C16 129.7(7) . . ?
N1 C17 C16 115.3(6) . . ?
C17 C18 S1 110.3(6) . . ?
C17 C18 H18 124.9 . . ?
S1 C18 H18 124.9 . . ?
N1 C19 S1 115.9(7) . . ?
N1 C19 H19 122.0 . . ?
S1 C19 H19 122.0 . . ?
C1 O1 Cd1 118.9(5) . . ?
C5 O3 Cd1 95.5(5) . 2_646 ?
C5 O4 Cd1 90.1(5) . 2_646 ?
Cd1 O5 H5A 128.5 . . ?
Cd1 O5 H5B 117.8 . . ?
H5A O5 H5B 113.7 . . ?
H6B O6 H6A 129.3 . . ?
C18 S1 C19 89.2(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
O1 Cd1 N1 C19 -125.6(9) . . . . ?
O5 Cd1 N1 C19 -45.3(9) . . . . ?
N2 Cd1 N1 C19 -171.4(10) . . . . ?
O3 Cd1 N1 C19 41.4(9) 2_656 . . . ?
O4 Cd1 N1 C19 89.7(9) 2_656 . . . ?
O1 Cd1 N1 C17 33.5(10) . . . . ?
O5 Cd1 N1 C17 113.8(6) . . . . ?
N2 Cd1 N1 C17 -12.4(5) . . . . ?
O3 Cd1 N1 C17 -159.5(6) 2_656 . . . ?
O4 Cd1 N1 C17 -111.2(6) 2_656 . . . ?
O1 Cd1 N2 C16 -153.5(5) . . . . ?
O5 Cd1 N2 C16 -56.0(6) . . . . ?
O3 Cd1 N2 C16 68.0(6) 2_656 . . . ?
N1 Cd1 N2 C16 10.2(5) . . . . ?
O4 Cd1 N2 C16 117.5(5) 2_656 . . . ?
O1 Cd1 N2 C15 15.6(7) . . . . ?
O5 Cd1 N2 C15 113.1(7) . . . . ?
O3 Cd1 N2 C15 -122.9(7) 2_656 . . . ?
N1 Cd1 N2 C15 179.3(7) . . . . ?
O4 Cd1 N2 C15 -73.4(7) 2_656 . . . ?
O2 C1 C2 C3 -144.8(8) . . . . ?
O1 C1 C2 C3 33.3(10) . . . . ?
O2 C1 C2 C4 33.4(11) . . . . ?
O1 C1 C2 C4 -148.6(7) . . . . ?
C4 C2 C3 C4 -1.9(12) . . . 3_666 ?
C1 C2 C3 C4 176.3(7) . . . 3_666 ?
C3 C2 C4 C3 1.8(11) . . . 3_666 ?
C1 C2 C4 C3 -176.3(7) . . . 3_666 ?
C3 C2 C4 C5 -178.3(7) . . . . ?
C1 C2 C4 C5 3.6(11) . . . . ?
C3 C4 C5 O4 -115.3(8) 3_666 . . . ?
C2 C4 C5 O4 64.8(10) . . . . ?
C3 C4 C5 O3 60.3(10) 3_666 . . . ?
C2 C4 C5 O3 -119.7(8) . . . . ?
C8 C6 C7 C8 0.1(13) 3_757 . . . ?
C6 C7 C8 C6 -0.1(13) . . . 3_757 ?
C6 C7 C8 C9 176.8(7) . . . . ?
C16 N3 C9 C8 79.8(10) . . . . ?
C10 N3 C9 C8 -98.9(9) . . . . ?
C7 C8 C9 N3 169.1(7) . . . . ?
C6 C8 C9 N3 -14.2(11) 3_757 . . . ?
C16 N3 C10 C11 179.8(8) . . . . ?
C9 N3 C10 C11 -1.4(13) . . . . ?
C16 N3 C10 C15 0.9(8) . . . . ?
C9 N3 C10 C15 179.8(7) . . . . ?
N3 C10 C11 C12 -177.7(8) . . . . ?
C15 C10 C11 C12 1.0(12) . . . . ?
C10 C11 C12 C13 -0.8(13) . . . . ?
C11 C12 C13 C14 0.6(15) . . . . ?
C12 C13 C14 C15 -0.5(14) . . . . ?
C13 C14 C15 N2 179.4(8) . . . . ?
C13 C14 C15 C10 0.7(12) . . . . ?
C16 N2 C15 C14 -178.2(8) . . . . ?
Cd1 N2 C15 C14 11.7(13) . . . . ?
C16 N2 C15 C10 0.6(8) . . . . ?
Cd1 N2 C15 C10 -169.5(5) . . . . ?
N3 C10 C15 C14 178.0(7) . . . . ?
C11 C10 C15 C14 -1.0(12) . . . . ?
N3 C10 C15 N2 -0.9(8) . . . . ?
C11 C10 C15 N2 -179.9(7) . . . . ?
C15 N2 C16 N3 0.0(8) . . . . ?
Cd1 N2 C16 N3 172.1(5) . . . . ?
C15 N2 C16 C17 -179.5(6) . . . . ?
Cd1 N2 C16 C17 -7.4(9) . . . . ?
C10 N3 C16 N2 -0.6(9) . . . . ?
C9 N3 C16 N2 -179.4(7) . . . . ?
C10 N3 C16 C17 178.8(7) . . . . ?
C9 N3 C16 C17 0.0(12) . . . . ?
C19 N1 C17 C18 -0.5(11) . . . . ?
Cd1 N1 C17 C18 -164.3(6) . . . . ?
C19 N1 C17 C16 177.1(7) . . . . ?
Cd1 N1 C17 C16 13.2(8) . . . . ?
N2 C16 C17 C18 172.6(8) . . . . ?
N3 C16 C17 C18 -6.8(14) . . . . ?
N2 C16 C17 N1 -4.5(10) . . . . ?
N3 C16 C17 N1 176.1(7) . . . . ?
N1 C17 C18 S1 0.5(9) . . . . ?
C16 C17 C18 S1 -176.6(7) . . . . ?
C17 N1 C19 S1 0.2(11) . . . . ?
Cd1 N1 C19 S1 160.1(5) . . . . ?
O2 C1 O1 Cd1 -0.7(11) . . . . ?
C2 C1 O1 Cd1 -178.6(5) . . . . ?
O5 Cd1 O1 C1 -51.5(6) . . . . ?
N2 Cd1 O1 C1 68.4(6) . . . . ?
O3 Cd1 O1 C1 -139.5(6) 2_656 . . . ?
N1 Cd1 O1 C1 26.1(10) . . . . ?
O4 Cd1 O1 C1 173.4(6) 2_656 . . . ?
O4 C5 O3 Cd1 -8.4(8) . . . 2_646 ?
C4 C5 O3 Cd1 176.0(5) . . . 2_646 ?
O3 C5 O4 Cd1 7.9(7) . . . 2_646 ?
C4 C5 O4 Cd1 -176.7(6) . . . 2_646 ?
C17 C18 S1 C19 -0.3(7) . . . . ?
N1 C19 S1 C18 0.1(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.88
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.126
_database_code_depnum_ccdc_archive 'CCDC 988563'
#######################################################################
#
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#                                CCDC 
# 
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# 
#  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
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# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_complex5

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[Cd(btbb)0.5(o-bdc)]n'
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H14 Cd N3 O4 S'
_chemical_formula_sum            'C22 H14 Cd N3 O4 S'
_chemical_formula_weight         528.82

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.6943(15)
_cell_length_b                   9.950(2)
_cell_length_c                   12.675(3)
_cell_angle_alpha                91.13(3)
_cell_angle_beta                 92.58(3)
_cell_angle_gamma                99.25(3)
_cell_volume                     956.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3233
_cell_measurement_theta_min      1.6088
_cell_measurement_theta_max      27.8644

_exptl_crystal_description       Irregular-shaped
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             526
_exptl_absorpt_coefficient_mu    1.289
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7918
_exptl_absorpt_correction_T_max  0.8204
_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  Saturn724
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            11908
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         27.89
_reflns_number_total             4517
_reflns_number_gt                4088
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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)+(0.0535P)²+0.7839P] 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         4517
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1073
_refine_ls_wR_factor_gt          0.1030
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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 0.31197(3) 0.14192(2) 0.490211(19) 0.03162(10) Uani 1 1 d . . .
S1 S 0.81122(13) 0.50440(11) 0.42380(9) 0.0423(2) Uani 1 1 d . . .
O1 O 0.1127(3) 0.1803(3) 0.6098(2) 0.0445(7) Uani 1 1 d . . .
O2 O -0.1439(3) 0.0697(3) 0.5419(2) 0.0352(5) Uani 1 1 d . . .
O3 O -0.4922(3) -0.0371(3) 0.6142(2) 0.0436(7) Uani 1 1 d . . .
O4 O -0.5010(4) 0.1809(3) 0.6406(2) 0.0409(6) Uani 1 1 d . . .
N1 N 0.2075(4) 0.2731(3) 0.3526(2) 0.0325(6) Uani 1 1 d . . .
N2 N 0.5363(4) 0.3310(3) 0.4465(3) 0.0377(7) Uani 1 1 d . . .
N3 N 0.2419(4) 0.4490(3) 0.2437(2) 0.0323(6) Uani 1 1 d . . .
C1 C 0.6982(5) 0.3657(4) 0.4815(3) 0.0409(9) Uani 1 1 d . . .
H1 H 0.7491 0.3186 0.5341 0.049 Uiso 1 1 calc R . .
C2 C 0.6300(5) 0.5151(4) 0.3451(3) 0.0392(8) Uani 1 1 d . . .
H2 H 0.6234 0.5803 0.2941 0.047 Uiso 1 1 calc R . .
C3 C 0.4958(5) 0.4148(4) 0.3673(3) 0.0316(7) Uani 1 1 d . . .
C4 C 0.3163(4) 0.3792(3) 0.3207(3) 0.0302(7) Uani 1 1 d . . .
C5 C 0.0514(5) 0.2715(4) 0.2929(3) 0.0319(7) Uani 1 1 d . . .
C6 C -0.1111(5) 0.1865(4) 0.2971(3) 0.0382(8) Uani 1 1 d . . .
H6 H -0.1287 0.1159 0.3445 0.046 Uiso 1 1 calc R . .
C7 C -0.2433(5) 0.2122(4) 0.2282(3) 0.0388(8) Uani 1 1 d . . .
H7 H -0.3522 0.1558 0.2278 0.047 Uiso 1 1 calc R . .
C8 C -0.2210(5) 0.3201(4) 0.1583(3) 0.0422(9) Uani 1 1 d . . .
H8 H -0.3150 0.3335 0.1131 0.051 Uiso 1 1 calc R . .
C9 C -0.0626(5) 0.4068(4) 0.1550(3) 0.0412(9) Uani 1 1 d . . .
H9 H -0.0464 0.4789 0.1089 0.049 Uiso 1 1 calc R . .
C10 C 0.0709(5) 0.3798(4) 0.2244(3) 0.0322(7) Uani 1 1 d . . .
C11 C 0.3184(5) 0.5671(3) 0.1865(3) 0.0327(7) Uani 1 1 d . . .
H11A H 0.4009 0.6265 0.2336 0.039 Uiso 1 1 calc R . .
H11B H 0.2257 0.6171 0.1638 0.039 Uiso 1 1 calc R . .
C12 C 0.4133(4) 0.5296(3) 0.0908(3) 0.0292(7) Uani 1 1 d . . .
C13 C 0.3570(5) 0.4110(4) 0.0312(3) 0.0360(8) Uani 1 1 d . . .
H13 H 0.2607 0.3499 0.0517 0.043 Uiso 1 1 calc R . .
C14 C 0.5581(5) 0.6175(4) 0.0581(3) 0.0351(8) Uani 1 1 d . . .
H14 H 0.5988 0.6974 0.0971 0.042 Uiso 1 1 calc R . .
C15 C -0.0434(4) 0.1218(3) 0.6176(3) 0.0309(7) Uani 1 1 d . . .
C16 C -0.1130(5) 0.1162(4) 0.7272(3) 0.0309(7) Uani 1 1 d . . .
C17 C 0.0068(6) 0.1371(5) 0.8139(4) 0.0480(10) Uani 1 1 d . . .
H17 H 0.1268 0.1577 0.8030 0.058 Uiso 1 1 calc R . .
C18 C -0.0496(7) 0.1276(6) 0.9156(4) 0.0626(14) Uani 1 1 d . . .
H18 H 0.0320 0.1417 0.9728 0.075 Uiso 1 1 calc R . .
C19 C -0.2265(7) 0.0973(5) 0.9324(3) 0.0529(11) Uani 1 1 d . . .
H19 H -0.2645 0.0899 1.0010 0.063 Uiso 1 1 calc R . .
C20 C -0.3475(6) 0.0779(4) 0.8482(3) 0.0422(9) Uani 1 1 d . . .
H20 H -0.4670 0.0581 0.8604 0.051 Uiso 1 1 calc R . .
C21 C -0.2936(5) 0.0875(3) 0.7453(3) 0.0300(7) Uani 1 1 d . . .
C22 C -0.4368(4) 0.0760(4) 0.6584(3) 0.0317(7) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.274(3) . ?
Cd1 O2 2.306(3) 2_556 ?
Cd1 O3 2.311(3) 2_556 ?
Cd1 O4 2.323(3) 1_655 ?
Cd1 N1 2.386(3) . ?
Cd1 N2 2.431(3) . ?
S1 C2 1.696(4) . ?
S1 C1 1.705(4) . ?
O1 C15 1.256(4) . ?
O2 C15 1.254(4) . ?
O2 Cd1 2.306(3) 2_556 ?
O3 C22 1.249(4) . ?
O3 Cd1 2.311(3) 2_556 ?
O4 C22 1.245(4) . ?
O4 Cd1 2.323(3) 1_455 ?
N1 C4 1.320(4) . ?
N1 C5 1.389(5) . ?
N2 C1 1.294(5) . ?
N2 C3 1.375(5) . ?
N3 C4 1.366(4) . ?
N3 C10 1.392(4) . ?
N3 C11 1.450(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.359(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.464(5) . ?
C5 C10 1.391(5) . ?
C5 C6 1.396(5) . ?
C6 C7 1.370(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.399(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.378(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.385(5) . ?
C9 H9 0.9300 . ?
C11 C12 1.514(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C14 1.386(5) . ?
C12 C13 1.387(5) . ?
C13 C14 1.379(5) 2_665 ?
C13 H13 0.9300 . ?
C14 C13 1.379(5) 2_665 ?
C14 H14 0.9300 . ?
C15 C16 1.510(5) . ?
C16 C17 1.392(5) . ?
C16 C21 1.403(5) . ?
C17 C18 1.379(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.373(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.374(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.387(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.512(5) . ?

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 O2 87.29(10) . 2_556 ?
O1 Cd1 O3 162.79(11) . 2_556 ?
O2 Cd1 O3 78.31(10) 2_556 2_556 ?
O1 Cd1 O4 80.79(10) . 1_655 ?
O2 Cd1 O4 119.86(10) 2_556 1_655 ?
O3 Cd1 O4 98.15(10) 2_556 1_655 ?
O1 Cd1 N1 96.69(11) . . ?
O2 Cd1 N1 102.37(10) 2_556 . ?
O3 Cd1 N1 95.57(11) 2_556 . ?
O4 Cd1 N1 137.38(10) 1_655 . ?
O1 Cd1 N2 118.26(11) . . ?
O2 Cd1 N2 153.19(10) 2_556 . ?
O3 Cd1 N2 77.57(10) 2_556 . ?
O4 Cd1 N2 75.26(11) 1_655 . ?
N1 Cd1 N2 68.67(11) . . ?
C2 S1 C1 89.62(19) . . ?
C15 O1 Cd1 129.2(2) . . ?
C15 O2 Cd1 133.8(2) . 2_556 ?
C22 O3 Cd1 120.6(2) . 2_556 ?
C22 O4 Cd1 108.7(2) . 1_455 ?
C4 N1 C5 105.4(3) . . ?
C4 N1 Cd1 117.8(2) . . ?
C5 N1 Cd1 136.7(2) . . ?
C1 N2 C3 110.9(3) . . ?
C1 N2 Cd1 131.1(3) . . ?
C3 N2 Cd1 118.0(2) . . ?
C4 N3 C10 106.0(3) . . ?
C4 N3 C11 129.8(3) . . ?
C10 N3 C11 124.1(3) . . ?
N2 C1 S1 114.9(3) . . ?
N2 C1 H1 122.6 . . ?
S1 C1 H1 122.6 . . ?
C3 C2 S1 110.2(3) . . ?
C3 C2 H2 124.9 . . ?
S1 C2 H2 124.9 . . ?
C2 C3 N2 114.4(3) . . ?
C2 C3 C4 131.3(3) . . ?
N2 C3 C4 114.3(3) . . ?
N1 C4 N3 113.0(3) . . ?
N1 C4 C3 121.2(3) . . ?
N3 C4 C3 125.7(3) . . ?
N1 C5 C10 109.4(3) . . ?
N1 C5 C6 130.4(3) . . ?
C10 C5 C6 120.1(3) . . ?
C7 C6 C5 116.7(4) . . ?
C7 C6 H6 121.6 . . ?
C5 C6 H6 121.6 . . ?
C6 C7 C8 122.6(4) . . ?
C6 C7 H7 118.7 . . ?
C8 C7 H7 118.7 . . ?
C9 C8 C7 121.3(4) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 115.8(4) . . ?
C8 C9 H9 122.1 . . ?
C10 C9 H9 122.1 . . ?
C9 C10 C5 123.4(3) . . ?
C9 C10 N3 130.4(3) . . ?
C5 C10 N3 106.2(3) . . ?
N3 C11 C12 112.7(3) . . ?
N3 C11 H11A 109.0 . . ?
C12 C11 H11A 109.0 . . ?
N3 C11 H11B 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C14 C12 C13 117.8(3) . . ?
C14 C12 C11 120.0(3) . . ?
C13 C12 C11 122.2(3) . . ?
C14 C13 C12 120.9(3) 2_665 . ?
C14 C13 H13 119.6 2_665 . ?
C12 C13 H13 119.6 . . ?
C13 C14 C12 121.4(3) 2_665 . ?
C13 C14 H14 119.3 2_665 . ?
C12 C14 H14 119.3 . . ?
O2 C15 O1 125.0(3) . . ?
O2 C15 C16 118.5(3) . . ?
O1 C15 C16 116.5(3) . . ?
C17 C16 C21 118.6(4) . . ?
C17 C16 C15 118.8(3) . . ?
C21 C16 C15 122.7(3) . . ?
C18 C17 C16 121.1(4) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C19 C18 C17 119.9(4) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 120.2(4) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C21 120.9(4) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C16 119.4(3) . . ?
C20 C21 C22 116.9(3) . . ?
C16 C21 C22 123.5(3) . . ?
O4 C22 O3 123.8(3) . . ?
O4 C22 C21 116.3(3) . . ?
O3 C22 C21 119.7(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
O2 Cd1 O1 C15 -20.0(3) 2_556 . . . ?
O3 Cd1 O1 C15 -53.1(5) 2_556 . . . ?
O4 Cd1 O1 C15 -140.9(3) 1_655 . . . ?
N1 Cd1 O1 C15 82.1(3) . . . . ?
N2 Cd1 O1 C15 151.5(3) . . . . ?
O1 Cd1 N1 C4 117.9(3) . . . . ?
O2 Cd1 N1 C4 -153.4(2) 2_556 . . . ?
O3 Cd1 N1 C4 -74.2(3) 2_556 . . . ?
O4 Cd1 N1 C4 34.3(3) 1_655 . . . ?
N2 Cd1 N1 C4 0.1(2) . . . . ?
O1 Cd1 N1 C5 -60.4(3) . . . . ?
O2 Cd1 N1 C5 28.3(4) 2_556 . . . ?
O3 Cd1 N1 C5 107.5(3) 2_556 . . . ?
O4 Cd1 N1 C5 -144.1(3) 1_655 . . . ?
N2 Cd1 N1 C5 -178.2(4) . . . . ?
O1 Cd1 N2 C1 97.4(4) . . . . ?
O2 Cd1 N2 C1 -101.8(4) 2_556 . . . ?
O3 Cd1 N2 C1 -75.4(4) 2_556 . . . ?
O4 Cd1 N2 C1 26.6(4) 1_655 . . . ?
N1 Cd1 N2 C1 -176.5(4) . . . . ?
O1 Cd1 N2 C3 -87.0(3) . . . . ?
O2 Cd1 N2 C3 73.9(4) 2_556 . . . ?
O3 Cd1 N2 C3 100.2(3) 2_556 . . . ?
O4 Cd1 N2 C3 -157.8(3) 1_655 . . . ?
N1 Cd1 N2 C3 -0.9(2) . . . . ?
C3 N2 C1 S1 1.6(4) . . . . ?
Cd1 N2 C1 S1 177.50(18) . . . . ?
C2 S1 C1 N2 -1.2(3) . . . . ?
C1 S1 C2 C3 0.4(3) . . . . ?
S1 C2 C3 N2 0.4(4) . . . . ?
S1 C2 C3 C4 -178.6(3) . . . . ?
C1 N2 C3 C2 -1.3(5) . . . . ?
Cd1 N2 C3 C2 -177.8(3) . . . . ?
C1 N2 C3 C4 177.9(3) . . . . ?
Cd1 N2 C3 C4 1.4(4) . . . . ?
C5 N1 C4 N3 0.4(4) . . . . ?
Cd1 N1 C4 N3 -178.4(2) . . . . ?
C5 N1 C4 C3 179.4(3) . . . . ?
Cd1 N1 C4 C3 0.6(4) . . . . ?
C10 N3 C4 N1 -0.6(4) . . . . ?
C11 N3 C4 N1 -177.8(3) . . . . ?
C10 N3 C4 C3 -179.6(3) . . . . ?
C11 N3 C4 C3 3.2(6) . . . . ?
C2 C3 C4 N1 177.7(4) . . . . ?
N2 C3 C4 N1 -1.4(5) . . . . ?
C2 C3 C4 N3 -3.4(6) . . . . ?
N2 C3 C4 N3 177.5(3) . . . . ?
C4 N1 C5 C10 0.1(4) . . . . ?
Cd1 N1 C5 C10 178.5(2) . . . . ?
C4 N1 C5 C6 -176.1(4) . . . . ?
Cd1 N1 C5 C6 2.3(6) . . . . ?
N1 C5 C6 C7 178.7(4) . . . . ?
C10 C5 C6 C7 2.9(5) . . . . ?
C5 C6 C7 C8 -1.7(6) . . . . ?
C6 C7 C8 C9 0.2(7) . . . . ?
C7 C8 C9 C10 0.1(6) . . . . ?
C8 C9 C10 C5 1.1(6) . . . . ?
C8 C9 C10 N3 -177.5(4) . . . . ?
N1 C5 C10 C9 -179.3(3) . . . . ?
C6 C5 C10 C9 -2.7(6) . . . . ?
N1 C5 C10 N3 -0.4(4) . . . . ?
C6 C5 C10 N3 176.2(3) . . . . ?
C4 N3 C10 C9 179.4(4) . . . . ?
C11 N3 C10 C9 -3.2(6) . . . . ?
C4 N3 C10 C5 0.6(4) . . . . ?
C11 N3 C10 C5 178.0(3) . . . . ?
C4 N3 C11 C12 85.7(4) . . . . ?
C10 N3 C11 C12 -91.1(4) . . . . ?
N3 C11 C12 C14 -148.7(3) . . . . ?
N3 C11 C12 C13 33.5(5) . . . . ?
C14 C12 C13 C14 -0.5(6) . . . 2_665 ?
C11 C12 C13 C14 177.3(4) . . . 2_665 ?
C13 C12 C14 C13 0.5(6) . . . 2_665 ?
C11 C12 C14 C13 -177.3(4) . . . 2_665 ?
Cd1 O2 C15 O1 127.5(3) 2_556 . . . ?
Cd1 O2 C15 C16 -53.0(4) 2_556 . . . ?
Cd1 O1 C15 O2 -29.7(5) . . . . ?
Cd1 O1 C15 C16 150.9(3) . . . . ?
O2 C15 C16 C17 161.9(3) . . . . ?
O1 C15 C16 C17 -18.7(5) . . . . ?
O2 C15 C16 C21 -16.6(5) . . . . ?
O1 C15 C16 C21 162.9(3) . . . . ?
C21 C16 C17 C18 1.1(6) . . . . ?
C15 C16 C17 C18 -177.4(4) . . . . ?
C16 C17 C18 C19 -0.1(8) . . . . ?
C17 C18 C19 C20 -0.7(8) . . . . ?
C18 C19 C20 C21 0.5(7) . . . . ?
C19 C20 C21 C16 0.6(6) . . . . ?
C19 C20 C21 C22 -175.2(4) . . . . ?
C17 C16 C21 C20 -1.4(5) . . . . ?
C15 C16 C21 C20 177.1(3) . . . . ?
C17 C16 C21 C22 174.1(3) . . . . ?
C15 C16 C21 C22 -7.5(5) . . . . ?
Cd1 O4 C22 O3 -12.7(4) 1_455 . . . ?
Cd1 O4 C22 C21 172.5(2) 1_455 . . . ?
Cd1 O3 C22 O4 118.1(3) 2_556 . . . ?
Cd1 O3 C22 C21 -67.2(4) 2_556 . . . ?
C20 C21 C22 O4 80.9(4) . . . . ?
C16 C21 C22 O4 -94.6(4) . . . . ?
C20 C21 C22 O3 -94.1(4) . . . . ?
C16 C21 C22 O3 90.3(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.89
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.818
_refine_diff_density_min         -1.224
_refine_diff_density_rms         0.102
_database_code_depnum_ccdc_archive 'CCDC 988564'
#######################################################################
#
#                 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_complex6

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            {[Cd2(btbb)(bptc)(H2O)]4H2O}n
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H28 Cd2 N6 O10 S2, 4(H2 O)'
_chemical_formula_sum            'C45 H36 Cd2 N6 O14 S2'
_chemical_formula_weight         1173.72

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           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.641(3)
_cell_length_b                   13.016(3)
_cell_length_c                   14.051(3)
_cell_angle_alpha                91.81(3)
_cell_angle_beta                 99.84(3)
_cell_angle_gamma                90.67(3)
_cell_volume                     2276.4(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6309
_cell_measurement_theta_min      1.4716
_cell_measurement_theta_max      27.8247

_exptl_crystal_description       tip-shaped
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1176
_exptl_absorpt_coefficient_mu    1.101
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8180
_exptl_absorpt_correction_T_max  0.8435
_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  Saturn724
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            21550
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0702
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.47
_diffrn_reflns_theta_max         27.87
_reflns_number_total             10678
_reflns_number_gt                8116
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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)+(0.0801P)²+8.5442P] 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         10678
_refine_ls_number_parameters     604
_refine_ls_number_restraints     396
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0684
_refine_ls_wR_factor_ref         0.1916
_refine_ls_wR_factor_gt          0.1726
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.056
_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 0.79351(3) 0.86035(4) 0.52504(3) 0.03144(14) Uani 1 1 d U . .
Cd2 Cd 0.07052(4) 0.68898(4) -0.39730(3) 0.03374(14) Uani 1 1 d U . .
S1 S 0.5623(2) 0.56442(19) 0.4096(2) 0.0705(7) Uani 1 1 d U . .
S2 S 0.20553(18) 1.01845(15) -0.24363(16) 0.0553(5) Uani 1 1 d U . .
O1 O 0.9012(4) 1.0111(4) 0.5688(3) 0.0428(11) Uani 1 1 d U . .
O2 O 0.7939(4) 0.9611(4) 0.6668(4) 0.0465(12) Uani 1 1 d U . .
O3 O 0.1457(5) 0.5678(4) -0.4892(4) 0.0566(14) Uani 1 1 d U . .
H3A H 0.1109 0.5322 -0.5363 0.085 Uiso 1 1 d R . .
H3B H 0.1541 0.5269 -0.4426 0.085 Uiso 1 1 d R . .
O4 O 0.9450(4) 1.2335(4) 0.5405(3) 0.0472(12) Uani 1 1 d U . .
O5 O 1.1076(4) 1.1689(4) 0.5929(3) 0.0477(12) Uani 1 1 d U . .
O6 O 0.8868(5) 1.0702(5) 1.0124(4) 0.0677(17) Uani 1 1 d U . .
O7 O 1.0880(4) 1.2363(4) 1.3782(3) 0.0450(12) Uani 1 1 d U . .
O8 O 1.2263(4) 1.2698(5) 1.3064(4) 0.0589(15) Uani 1 1 d U . .
O9 O 1.0305(4) 1.4535(4) 1.3604(4) 0.0478(12) Uani 1 1 d U . .
O10 O 1.0961(6) 1.5505(5) 1.2567(5) 0.0746(18) Uani 1 1 d U . .
O11 O 0.7309(9) 0.8955(9) 0.9677(8) 0.150 Uiso 1 1 d . . .
H11C H 0.7784 0.9430 0.9793 0.225 Uiso 1 1 d R . .
H11D H 0.7209 0.8369 0.9388 0.225 Uiso 1 1 d R . .
O12 O 0.7006(9) 0.7204(9) 0.8763(8) 0.150 Uiso 1 1 d . . .
H12A H 0.7217 0.7236 0.8222 0.225 Uiso 1 1 d R . .
H12B H 0.7300 0.6742 0.9129 0.225 Uiso 1 1 d R . .
O13 O 0.2352(5) 0.6836(6) 0.3728(5) 0.083(2) Uani 1 1 d U . .
H13A H 0.2084 0.6499 0.4141 0.125 Uiso 1 1 d R . .
H13B H 0.2304 0.6503 0.3191 0.125 Uiso 1 1 d R . .
O14 O 0.7587(9) 0.4939(9) 0.8824(8) 0.150 Uiso 1 1 d . . .
H14A H 0.6967 0.4926 0.8476 0.225 Uiso 1 1 d R . .
H14B H 0.8036 0.5032 0.8447 0.225 Uiso 1 1 d R . .
N1 N 0.6421(4) 0.9325(5) 0.4407(4) 0.0391(13) Uani 1 1 d U . .
N2 N 0.4832(4) 0.9196(4) 0.3430(4) 0.0365(12) Uani 1 1 d U . .
N3 N 0.6709(5) 0.7282(5) 0.4614(5) 0.0510(16) Uani 1 1 d U . .
N4 N 0.3551(4) 0.6881(5) -0.1655(4) 0.0381(12) Uani 1 1 d U . .
N5 N 0.2087(4) 0.6464(4) -0.2732(4) 0.0347(12) Uani 1 1 d U . .
N6 N 0.1595(4) 0.8417(4) -0.3224(4) 0.0377(12) Uani 1 1 d U . .
C1 C 0.6711(7) 0.6275(6) 0.4707(6) 0.057(2) Uani 1 1 d U . .
H1 H 0.7272 0.5940 0.5083 0.068 Uiso 1 1 calc R . .
C2 C 0.5093(7) 0.6784(6) 0.3686(6) 0.0534(19) Uani 1 1 d U . .
H2 H 0.4435 0.6852 0.3283 0.064 Uiso 1 1 calc R . .
C3 C 0.5775(5) 0.7572(6) 0.4037(5) 0.0396(15) Uani 1 1 d U . .
C4 C 0.5658(5) 0.8673(5) 0.3941(4) 0.0320(13) Uani 1 1 d U . .
C5 C 0.5066(5) 1.0234(5) 0.3597(5) 0.0371(14) Uani 1 1 d U . .
C6 C 0.4511(6) 1.1119(6) 0.3275(6) 0.0484(18) Uani 1 1 d U . .
H6 H 0.3848 1.1073 0.2870 0.058 Uiso 1 1 calc R . .
C7 C 0.4984(7) 1.2054(7) 0.3580(6) 0.0523(19) Uani 1 1 d U . .
H7 H 0.4645 1.2657 0.3370 0.063 Uiso 1 1 calc R . .
C8 C 0.5972(6) 1.2107(6) 0.4203(6) 0.0524(19) Uani 1 1 d U . .
H8 H 0.6263 1.2752 0.4411 0.063 Uiso 1 1 calc R . .
C9 C 0.6540(6) 1.1240(6) 0.4527(5) 0.0429(16) Uani 1 1 d U . .
H9 H 0.7199 1.1287 0.4939 0.051 Uiso 1 1 calc R . .
C10 C 0.6062(5) 1.0305(5) 0.4198(5) 0.0376(14) Uani 1 1 d U . .
C11 C 0.3866(5) 0.8758(6) 0.2816(5) 0.0425(16) Uani 1 1 d U . .
H11A H 0.3309 0.9269 0.2749 0.051 Uiso 1 1 calc R . .
H11B H 0.3612 0.8177 0.3135 0.051 Uiso 1 1 calc R . .
C12 C 0.4045(5) 0.8404(6) 0.1812(5) 0.0374(15) Uani 1 1 d U . .
C13 C 0.3435(6) 0.7606(6) 0.1323(5) 0.0460(17) Uani 1 1 d U . .
H13 H 0.2945 0.7261 0.1628 0.055 Uiso 1 1 calc R . .
C14 C 0.3535(6) 0.7303(6) 0.0383(5) 0.0489(18) Uani 1 1 d U . .
H14 H 0.3101 0.6773 0.0065 0.059 Uiso 1 1 calc R . .
C15 C 0.4267(5) 0.7782(5) -0.0075(5) 0.0369(14) Uani 1 1 d U . .
C16 C 0.4904(6) 0.8576(6) 0.0419(5) 0.0495(18) Uani 1 1 d U . .
H16 H 0.5409 0.8908 0.0122 0.059 Uiso 1 1 calc R . .
C17 C 0.4790(7) 0.8875(6) 0.1353(5) 0.0520(19) Uani 1 1 d U . .
H17 H 0.5224 0.9403 0.1674 0.062 Uiso 1 1 calc R . .
C18 C 0.4435(6) 0.7484(6) -0.1085(5) 0.0438(16) Uani 1 1 d U . .
H18A H 0.4539 0.8105 -0.1424 0.053 Uiso 1 1 calc R . .
H18B H 0.5087 0.7091 -0.1042 0.053 Uiso 1 1 calc R . .
C19 C 0.3513(5) 0.5810(5) -0.1749(5) 0.0395(15) Uani 1 1 d U . .
C20 C 0.4196(6) 0.5068(7) -0.1315(6) 0.0518(19) Uani 1 1 d U . .
H20 H 0.4819 0.5243 -0.0882 0.062 Uiso 1 1 calc R . .
C21 C 0.3903(7) 0.4064(7) -0.1559(7) 0.063(2) Uani 1 1 d U . .
H21 H 0.4337 0.3545 -0.1276 0.076 Uiso 1 1 calc R . .
C22 C 0.2982(7) 0.3794(6) -0.2213(6) 0.0535(19) Uani 1 1 d U . .
H22 H 0.2811 0.3103 -0.2359 0.064 Uiso 1 1 calc R . .
C23 C 0.2313(6) 0.4547(6) -0.2654(5) 0.0458(17) Uani 1 1 d U . .
H23 H 0.1693 0.4371 -0.3091 0.055 Uiso 1 1 calc R . .
C24 C 0.2596(5) 0.5556(5) -0.2423(5) 0.0348(14) Uani 1 1 d U . .
C25 C 0.2685(5) 0.7217(5) -0.2263(5) 0.0348(14) Uani 1 1 d U . .
C26 C 0.2366(5) 0.8268(5) -0.2415(4) 0.0348(14) Uani 1 1 d U . .
C27 C 0.2692(6) 0.9156(6) -0.1882(5) 0.0461(17) Uani 1 1 d U . .
H27 H 0.3184 0.9191 -0.1308 0.055 Uiso 1 1 calc R . .
C28 C 0.1363(6) 0.9378(6) -0.3326(5) 0.0457(17) Uani 1 1 d U . .
H28 H 0.0866 0.9611 -0.3836 0.055 Uiso 1 1 calc R . .
C29 C 0.8675(5) 1.0204(5) 0.6472(4) 0.0318(13) Uani 1 1 d U . .
C30 C 0.9170(5) 1.1002(5) 0.7215(4) 0.0314(13) Uani 1 1 d U . .
C31 C 0.9861(5) 1.1756(5) 0.6997(4) 0.0304(13) Uani 1 1 d U . .
C32 C 1.0356(6) 1.2438(5) 0.7730(5) 0.0393(15) Uani 1 1 d U . .
H32 H 1.0826 1.2945 0.7592 0.047 Uiso 1 1 calc R . .
C33 C 1.0150(6) 1.2360(5) 0.8661(5) 0.0418(16) Uani 1 1 d U . .
H33 H 1.0488 1.2814 0.9146 0.050 Uiso 1 1 calc R . .
C34 C 0.9449(5) 1.1621(5) 0.8877(4) 0.0347(14) Uani 1 1 d U . .
C35 C 0.8961(5) 1.0937(5) 0.8147(4) 0.0333(13) Uani 1 1 d U . .
H35 H 0.8491 1.0431 0.8287 0.040 Uiso 1 1 calc R . .
C36 C 0.9247(6) 1.1489(6) 0.9881(5) 0.0418(16) Uani 1 1 d U . .
C37 C 1.0142(6) 1.1921(5) 0.6008(5) 0.0365(14) Uani 1 1 d U . .
C38 C 0.9576(5) 1.2346(5) 1.0605(4) 0.0356(14) Uani 1 1 d U . .
C39 C 0.9282(6) 1.3375(6) 1.0417(5) 0.0421(16) Uani 1 1 d U . .
H39 H 0.8886 1.3538 0.9822 0.051 Uiso 1 1 calc R . .
C40 C 0.9582(6) 1.4124(6) 1.1112(5) 0.0416(16) Uani 1 1 d U . .
H40 H 0.9368 1.4796 1.0993 0.050 Uiso 1 1 calc R . .
C41 C 1.0207(5) 1.3905(5) 1.2005(4) 0.0339(13) Uani 1 1 d U . .
C42 C 1.0537(5) 1.2901(5) 1.2168(4) 0.0334(13) Uani 1 1 d U . .
C43 C 1.0185(5) 1.2130(5) 1.1482(5) 0.0367(14) Uani 1 1 d U . .
H43 H 1.0364 1.1453 1.1617 0.044 Uiso 1 1 calc R . .
C44 C 1.1290(5) 1.2651(5) 1.3066(5) 0.0363(14) Uani 1 1 d U . .
C45 C 1.0511(6) 1.4726(6) 1.2782(5) 0.0441(16) Uani 1 1 d U . .


_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 O5 2.266(5) 2_776 ?
Cd1 O7 2.265(4) 2_777 ?
Cd1 N1 2.299(6) . ?
Cd1 O2 2.349(5) . ?
Cd1 N3 2.351(7) . ?
Cd1 O1 2.378(5) . ?
Cd2 O4 2.259(5) 2_675 ?
Cd2 O7 2.291(5) 2_676 ?
Cd2 O3 2.320(5) . ?
Cd2 N5 2.333(5) . ?
Cd2 O9 2.360(5) 2_676 ?
Cd2 N6 2.395(6) . ?
S1 C1 1.682(9) . ?
S1 C2 1.710(9) . ?
S2 C27 1.710(7) . ?
S2 C28 1.718(8) . ?
O1 C29 1.251(7) . ?
O2 C29 1.272(8) . ?
O3 H3A 0.8500 . ?
O3 H3B 0.8500 . ?
O4 C37 1.249(8) . ?
O4 Cd2 2.259(5) 2_675 ?
O5 C37 1.245(8) . ?
O5 Cd1 2.266(5) 2_776 ?
O6 C36 1.209(9) . ?
O7 C44 1.271(8) . ?
O7 Cd1 2.265(4) 2_777 ?
O7 Cd2 2.291(5) 2_676 ?
O8 C44 1.231(8) . ?
O9 C45 1.258(9) . ?
O9 Cd2 2.360(5) 2_676 ?
O10 C45 1.228(9) . ?
O11 H11C 0.8500 . ?
O11 H11D 0.8499 . ?
O12 H12A 0.8500 . ?
O12 H12B 0.8500 . ?
O13 H13A 0.8500 . ?
O13 H13B 0.8500 . ?
O14 H14A 0.8499 . ?
O14 H14B 0.8500 . ?
N1 C4 1.346(8) . ?
N1 C10 1.382(9) . ?
N2 C4 1.365(8) . ?
N2 C5 1.384(9) . ?
N2 C11 1.467(8) . ?
N3 C1 1.322(10) . ?
N3 C3 1.378(9) . ?
N4 C25 1.354(8) . ?
N4 C19 1.396(9) . ?
N4 C18 1.463(9) . ?
N5 C25 1.318(8) . ?
N5 C24 1.398(8) . ?
N6 C28 1.294(9) . ?
N6 C26 1.386(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.357(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.449(9) . ?
C5 C6 1.402(10) . ?
C5 C10 1.391(9) . ?
C6 C7 1.373(11) . ?
C6 H6 0.9300 . ?
C7 C8 1.396(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.391(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.383(10) . ?
C9 H9 0.9300 . ?
C11 C12 1.524(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C17 1.378(10) . ?
C12 C13 1.379(10) . ?
C13 C14 1.392(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.369(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.394(10) . ?
C15 C18 1.511(9) . ?
C16 C17 1.387(10) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.387(9) . ?
C19 C24 1.396(9) . ?
C20 C21 1.372(12) . ?
C20 H20 0.9300 . ?
C21 C22 1.389(12) . ?
C21 H21 0.9300 . ?
C22 C23 1.393(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.371(10) . ?
C23 H23 0.9300 . ?
C25 C26 1.443(9) . ?
C26 C27 1.376(10) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.501(9) . ?
C30 C31 1.381(9) . ?
C30 C35 1.385(8) . ?
C31 C32 1.396(9) . ?
C31 C37 1.514(9) . ?
C32 C33 1.383(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.376(9) . ?
C33 H33 0.9300 . ?
C34 C35 1.392(9) . ?
C34 C36 1.490(9) . ?
C35 H35 0.9300 . ?
C36 C38 1.492(9) . ?
C38 C43 1.376(9) . ?
C38 C39 1.415(10) . ?
C39 C40 1.362(10) . ?
C39 H39 0.9300 . ?
C40 C41 1.402(9) . ?
C40 H40 0.9300 . ?
C41 C42 1.390(9) . ?
C41 C45 1.502(9) . ?
C42 C43 1.384(9) . ?
C42 C44 1.493(9) . ?
C43 H43 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
O5 Cd1 O7 87.72(18) 2_776 2_777 ?
O5 Cd1 N1 101.73(19) 2_776 . ?
O7 Cd1 N1 165.5(2) 2_777 . ?
O5 Cd1 O2 141.13(18) 2_776 . ?
O7 Cd1 O2 84.01(19) 2_777 . ?
N1 Cd1 O2 94.97(19) . . ?
O5 Cd1 N3 91.4(2) 2_776 . ?
O7 Cd1 N3 98.0(2) 2_777 . ?
N1 Cd1 N3 71.2(2) . . ?
O2 Cd1 N3 127.3(2) . . ?
O5 Cd1 O1 87.05(18) 2_776 . ?
O7 Cd1 O1 91.50(19) 2_777 . ?
N1 Cd1 O1 99.80(19) . . ?
O2 Cd1 O1 55.40(17) . . ?
N3 Cd1 O1 170.3(2) . . ?
O4 Cd2 O7 87.42(17) 2_675 2_676 ?
O4 Cd2 O3 78.69(19) 2_675 . ?
O7 Cd2 O3 143.38(19) 2_676 . ?
O4 Cd2 N5 137.19(19) 2_675 . ?
O7 Cd2 N5 125.90(18) 2_676 . ?
O3 Cd2 N5 84.85(19) . . ?
O4 Cd2 O9 127.00(19) 2_675 2_676 ?
O7 Cd2 O9 78.22(19) 2_676 2_676 ?
O3 Cd2 O9 83.5(2) . 2_676 ?
N5 Cd2 O9 89.29(19) . 2_676 ?
O4 Cd2 N6 88.1(2) 2_675 . ?
O7 Cd2 N6 87.34(19) 2_676 . ?
O3 Cd2 N6 125.4(2) . . ?
N5 Cd2 N6 69.86(19) . . ?
O9 Cd2 N6 140.56(18) 2_676 . ?
C1 S1 C2 90.2(4) . . ?
C27 S2 C28 90.3(4) . . ?
C29 O1 Cd1 91.2(4) . . ?
C29 O2 Cd1 92.0(4) . . ?
Cd2 O3 H3A 124.7 . . ?
Cd2 O3 H3B 90.9 . . ?
H3A O3 H3B 104.0 . . ?
C37 O4 Cd2 140.1(5) . 2_675 ?
C37 O5 Cd1 138.9(5) . 2_776 ?
C44 O7 Cd1 109.9(4) . 2_777 ?
C44 O7 Cd2 116.1(4) . 2_676 ?
Cd1 O7 Cd2 133.0(2) 2_777 2_676 ?
C45 O9 Cd2 125.6(5) . 2_676 ?
H11C O11 H11D 139.6 . . ?
H12A O12 H12B 115.0 . . ?
H13A O13 H13B 111.9 . . ?
H14A O14 H14B 106.8 . . ?
C4 N1 C10 106.4(5) . . ?
C4 N1 Cd1 116.8(4) . . ?
C10 N1 Cd1 136.8(5) . . ?
C4 N2 C5 107.2(5) . . ?
C4 N2 C11 127.2(6) . . ?
C5 N2 C11 125.6(6) . . ?
C1 N3 C3 110.3(7) . . ?
C1 N3 Cd1 132.9(6) . . ?
C3 N3 Cd1 116.8(5) . . ?
C25 N4 C19 106.3(6) . . ?
C25 N4 C18 128.6(6) . . ?
C19 N4 C18 124.8(6) . . ?
C25 N5 C24 105.7(5) . . ?
C25 N5 Cd2 118.1(4) . . ?
C24 N5 Cd2 135.2(4) . . ?
C28 N6 C26 112.0(6) . . ?
C28 N6 Cd2 131.2(5) . . ?
C26 N6 Cd2 115.5(4) . . ?
N3 C1 S1 115.0(6) . . ?
N3 C1 H1 122.5 . . ?
S1 C1 H1 122.5 . . ?
C3 C2 S1 109.9(6) . . ?
C3 C2 H2 125.0 . . ?
S1 C2 H2 125.0 . . ?
C2 C3 N3 114.7(7) . . ?
C2 C3 C4 130.5(7) . . ?
N3 C3 C4 114.7(6) . . ?
N1 C4 N2 110.9(6) . . ?
N1 C4 C3 120.3(6) . . ?
N2 C4 C3 128.8(6) . . ?
N2 C5 C6 132.5(6) . . ?
N2 C5 C10 106.5(6) . . ?
C6 C5 C10 121.1(7) . . ?
C7 C6 C5 117.5(7) . . ?
C7 C6 H6 121.2 . . ?
C5 C6 H6 121.2 . . ?
C8 C7 C6 120.4(8) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C9 C8 C7 123.0(8) . . ?
C9 C8 H8 118.5 . . ?
C7 C8 H8 118.5 . . ?
C8 C9 C10 115.8(7) . . ?
C8 C9 H9 122.1 . . ?
C10 C9 H9 122.1 . . ?
N1 C10 C9 128.9(6) . . ?
N1 C10 C5 109.0(6) . . ?
C9 C10 C5 122.1(6) . . ?
N2 C11 C12 113.8(5) . . ?
N2 C11 H11A 108.8 . . ?
C12 C11 H11A 108.8 . . ?
N2 C11 H11B 108.8 . . ?
C12 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C17 C12 C13 117.7(7) . . ?
C17 C12 C11 122.0(6) . . ?
C13 C12 C11 120.2(6) . . ?
C12 C13 C14 121.6(7) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C15 C14 C13 120.4(7) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 118.5(7) . . ?
C16 C15 C18 118.0(6) . . ?
C14 C15 C18 123.4(6) . . ?
C15 C16 C17 120.5(7) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C12 C17 C16 121.2(7) . . ?
C12 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
N4 C18 C15 114.4(6) . . ?
N4 C18 H18A 108.7 . . ?
C15 C18 H18A 108.7 . . ?
N4 C18 H18B 108.7 . . ?
C15 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
N4 C19 C20 131.6(7) . . ?
N4 C19 C24 106.2(6) . . ?
C20 C19 C24 122.2(7) . . ?
C21 C20 C19 116.4(7) . . ?
C21 C20 H20 121.8 . . ?
C19 C20 H20 121.8 . . ?
C20 C21 C22 122.3(7) . . ?
C20 C21 H21 118.8 . . ?
C22 C21 H21 118.8 . . ?
C23 C22 C21 120.6(8) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 117.9(7) . . ?
C24 C23 H23 121.1 . . ?
C22 C23 H23 121.1 . . ?
C23 C24 C19 120.5(6) . . ?
C23 C24 N5 130.9(6) . . ?
C19 C24 N5 108.6(6) . . ?
N5 C25 N4 113.2(6) . . ?
N5 C25 C26 119.6(6) . . ?
N4 C25 C26 127.2(6) . . ?
C27 C26 N6 114.0(6) . . ?
C27 C26 C25 130.7(6) . . ?
N6 C26 C25 115.3(6) . . ?
C26 C27 S2 109.6(5) . . ?
C26 C27 H27 125.2 . . ?
S2 C27 H27 125.2 . . ?
N6 C28 S2 114.1(5) . . ?
N6 C28 H28 123.0 . . ?
S2 C28 H28 123.0 . . ?
O1 C29 O2 121.2(6) . . ?
O1 C29 C30 119.7(6) . . ?
O2 C29 C30 119.1(5) . . ?
C31 C30 C35 120.2(6) . . ?
C31 C30 C29 121.5(5) . . ?
C35 C30 C29 118.2(6) . . ?
C30 C31 C32 119.3(6) . . ?
C30 C31 C37 125.4(6) . . ?
C32 C31 C37 115.4(6) . . ?
C33 C32 C31 120.1(6) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C32 120.8(6) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 119.0(6) . . ?
C33 C34 C36 122.0(6) . . ?
C35 C34 C36 118.9(6) . . ?
C30 C35 C34 120.6(6) . . ?
C30 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
O6 C36 C34 121.9(6) . . ?
O6 C36 C38 120.0(6) . . ?
C34 C36 C38 118.0(6) . . ?
O5 C37 O4 128.4(7) . . ?
O5 C37 C31 114.5(6) . . ?
O4 C37 C31 116.9(6) . . ?
C43 C38 C39 119.0(6) . . ?
C43 C38 C36 119.1(6) . . ?
C39 C38 C36 122.0(6) . . ?
C40 C39 C38 119.6(6) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C39 C40 C41 121.5(7) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 H40 119.3 . . ?
C42 C41 C40 118.7(6) . . ?
C42 C41 C45 119.9(6) . . ?
C40 C41 C45 121.4(6) . . ?
C41 C42 C43 119.8(6) . . ?
C41 C42 C44 120.6(6) . . ?
C43 C42 C44 119.6(6) . . ?
C38 C43 C42 121.3(6) . . ?
C38 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
O8 C44 O7 123.8(6) . . ?
O8 C44 C42 118.7(6) . . ?
O7 C44 C42 117.4(6) . . ?
O10 C45 O9 126.1(7) . . ?
O10 C45 C41 117.4(7) . . ?
O9 C45 C41 116.5(6) . . ?

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
O5 Cd1 O1 C29 -166.3(4) 2_776 . . . ?
O7 Cd1 O1 C29 -78.7(4) 2_777 . . . ?
N1 Cd1 O1 C29 92.3(4) . . . . ?
O2 Cd1 O1 C29 3.0(4) . . . . ?
N3 Cd1 O1 C29 112.6(12) . . . . ?
O5 Cd1 O2 C29 14.2(5) 2_776 . . . ?
O7 Cd1 O2 C29 93.1(4) 2_777 . . . ?
N1 Cd1 O2 C29 -101.4(4) . . . . ?
N3 Cd1 O2 C29 -171.5(4) . . . . ?
O1 Cd1 O2 C29 -2.9(3) . . . . ?
O5 Cd1 N1 C4 83.5(5) 2_776 . . . ?
O7 Cd1 N1 C4 -46.6(10) 2_777 . . . ?
O2 Cd1 N1 C4 -131.8(5) . . . . ?
N3 Cd1 N1 C4 -4.0(5) . . . . ?
O1 Cd1 N1 C4 172.5(5) . . . . ?
O5 Cd1 N1 C10 -93.4(6) 2_776 . . . ?
O7 Cd1 N1 C10 136.5(8) 2_777 . . . ?
O2 Cd1 N1 C10 51.3(7) . . . . ?
N3 Cd1 N1 C10 179.1(7) . . . . ?
O1 Cd1 N1 C10 -4.4(7) . . . . ?
O5 Cd1 N3 C1 83.2(8) 2_776 . . . ?
O7 Cd1 N3 C1 -4.7(8) 2_777 . . . ?
N1 Cd1 N3 C1 -174.9(8) . . . . ?
O2 Cd1 N3 C1 -93.2(8) . . . . ?
O1 Cd1 N3 C1 163.9(10) . . . . ?
O5 Cd1 N3 C3 -98.3(5) 2_776 . . . ?
O7 Cd1 N3 C3 173.8(5) 2_777 . . . ?
N1 Cd1 N3 C3 3.6(5) . . . . ?
O2 Cd1 N3 C3 85.3(6) . . . . ?
O1 Cd1 N3 C3 -17.6(15) . . . . ?
O4 Cd2 N5 C25 61.2(6) 2_675 . . . ?
O7 Cd2 N5 C25 -73.2(5) 2_676 . . . ?
O3 Cd2 N5 C25 128.4(5) . . . . ?
O9 Cd2 N5 C25 -148.1(5) 2_676 . . . ?
N6 Cd2 N5 C25 -2.3(5) . . . . ?
O4 Cd2 N5 C24 -105.8(6) 2_675 . . . ?
O7 Cd2 N5 C24 119.8(6) 2_676 . . . ?
O3 Cd2 N5 C24 -38.5(6) . . . . ?
O9 Cd2 N5 C24 45.0(6) 2_676 . . . ?
N6 Cd2 N5 C24 -169.2(6) . . . . ?
O4 Cd2 N6 C28 45.9(7) 2_675 . . . ?
O7 Cd2 N6 C28 -41.6(7) 2_676 . . . ?
O3 Cd2 N6 C28 120.6(6) . . . . ?
N5 Cd2 N6 C28 -171.6(7) . . . . ?
O9 Cd2 N6 C28 -109.4(7) 2_676 . . . ?
O4 Cd2 N6 C26 -148.4(5) 2_675 . . . ?
O7 Cd2 N6 C26 124.1(4) 2_676 . . . ?
O3 Cd2 N6 C26 -73.7(5) . . . . ?
N5 Cd2 N6 C26 -5.9(4) . . . . ?
O9 Cd2 N6 C26 56.3(6) 2_676 . . . ?
C3 N3 C1 S1 1.3(9) . . . . ?
Cd1 N3 C1 S1 179.9(4) . . . . ?
C2 S1 C1 N3 -0.9(7) . . . . ?
C1 S1 C2 C3 0.1(7) . . . . ?
S1 C2 C3 N3 0.6(9) . . . . ?
S1 C2 C3 C4 -176.1(6) . . . . ?
C1 N3 C3 C2 -1.3(10) . . . . ?
Cd1 N3 C3 C2 179.9(5) . . . . ?
C1 N3 C3 C4 176.0(7) . . . . ?
Cd1 N3 C3 C4 -2.8(8) . . . . ?
C10 N1 C4 N2 1.0(7) . . . . ?
Cd1 N1 C4 N2 -176.8(4) . . . . ?
C10 N1 C4 C3 -178.0(6) . . . . ?
Cd1 N1 C4 C3 4.2(8) . . . . ?
C5 N2 C4 N1 -1.6(7) . . . . ?
C11 N2 C4 N1 178.6(6) . . . . ?
C5 N2 C4 C3 177.3(6) . . . . ?
C11 N2 C4 C3 -2.5(11) . . . . ?
C2 C3 C4 N1 175.9(8) . . . . ?
N3 C3 C4 N1 -0.9(9) . . . . ?
C2 C3 C4 N2 -2.9(12) . . . . ?
N3 C3 C4 N2 -179.7(6) . . . . ?
C4 N2 C5 C6 -179.2(7) . . . . ?
C11 N2 C5 C6 0.5(12) . . . . ?
C4 N2 C5 C10 1.5(7) . . . . ?
C11 N2 C5 C10 -178.7(6) . . . . ?
N2 C5 C6 C7 -179.5(7) . . . . ?
C10 C5 C6 C7 -0.4(11) . . . . ?
C5 C6 C7 C8 -1.3(12) . . . . ?
C6 C7 C8 C9 1.7(12) . . . . ?
C7 C8 C9 C10 -0.5(11) . . . . ?
C4 N1 C10 C9 177.8(7) . . . . ?
Cd1 N1 C10 C9 -5.1(11) . . . . ?
C4 N1 C10 C5 0.0(7) . . . . ?
Cd1 N1 C10 C5 177.1(5) . . . . ?
C8 C9 C10 N1 -178.8(7) . . . . ?
C8 C9 C10 C5 -1.3(10) . . . . ?
N2 C5 C10 N1 -1.0(7) . . . . ?
C6 C5 C10 N1 179.7(6) . . . . ?
N2 C5 C10 C9 -178.9(6) . . . . ?
C6 C5 C10 C9 1.7(11) . . . . ?
C4 N2 C11 C12 -80.4(9) . . . . ?
C5 N2 C11 C12 99.9(8) . . . . ?
N2 C11 C12 C17 -30.6(10) . . . . ?
N2 C11 C12 C13 151.0(7) . . . . ?
C17 C12 C13 C14 -2.2(11) . . . . ?
C11 C12 C13 C14 176.2(7) . . . . ?
C12 C13 C14 C15 1.5(12) . . . . ?
C13 C14 C15 C16 -0.1(11) . . . . ?
C13 C14 C15 C18 178.8(7) . . . . ?
C14 C15 C16 C17 -0.4(12) . . . . ?
C18 C15 C16 C17 -179.4(7) . . . . ?
C13 C12 C17 C16 1.7(12) . . . . ?
C11 C12 C17 C16 -176.7(7) . . . . ?
C15 C16 C17 C12 -0.4(13) . . . . ?
C25 N4 C18 C15 92.1(8) . . . . ?
C19 N4 C18 C15 -95.6(8) . . . . ?
C16 C15 C18 N4 -162.6(6) . . . . ?
C14 C15 C18 N4 18.4(10) . . . . ?
C25 N4 C19 C20 179.0(8) . . . . ?
C18 N4 C19 C20 5.2(12) . . . . ?
C25 N4 C19 C24 -0.4(7) . . . . ?
C18 N4 C19 C24 -174.2(6) . . . . ?
N4 C19 C20 C21 178.6(8) . . . . ?
C24 C19 C20 C21 -2.1(12) . . . . ?
C19 C20 C21 C22 0.8(13) . . . . ?
C20 C21 C22 C23 0.1(14) . . . . ?
C21 C22 C23 C24 0.3(12) . . . . ?
C22 C23 C24 C19 -1.6(11) . . . . ?
C22 C23 C24 N5 -179.0(7) . . . . ?
N4 C19 C24 C23 -178.0(6) . . . . ?
C20 C19 C24 C23 2.6(11) . . . . ?
N4 C19 C24 N5 0.0(8) . . . . ?
C20 C19 C24 N5 -179.5(7) . . . . ?
C25 N5 C24 C23 178.1(7) . . . . ?
Cd2 N5 C24 C23 -13.8(11) . . . . ?
C25 N5 C24 C19 0.4(7) . . . . ?
Cd2 N5 C24 C19 168.5(5) . . . . ?
C24 N5 C25 N4 -0.7(7) . . . . ?
Cd2 N5 C25 N4 -171.2(4) . . . . ?
C24 N5 C25 C26 -179.3(6) . . . . ?
Cd2 N5 C25 C26 10.2(8) . . . . ?
C19 N4 C25 N5 0.7(8) . . . . ?
C18 N4 C25 N5 174.2(6) . . . . ?
C19 N4 C25 C26 179.2(6) . . . . ?
C18 N4 C25 C26 -7.4(11) . . . . ?
C28 N6 C26 C27 1.9(9) . . . . ?
Cd2 N6 C26 C27 -166.5(5) . . . . ?
C28 N6 C26 C25 -178.7(6) . . . . ?
Cd2 N6 C26 C25 12.8(7) . . . . ?
N5 C25 C26 C27 163.7(7) . . . . ?
N4 C25 C26 C27 -14.7(12) . . . . ?
N5 C25 C26 N6 -15.6(9) . . . . ?
N4 C25 C26 N6 166.1(6) . . . . ?
N6 C26 C27 S2 -2.3(8) . . . . ?
C25 C26 C27 S2 178.5(6) . . . . ?
C28 S2 C27 C26 1.6(6) . . . . ?
C26 N6 C28 S2 -0.6(8) . . . . ?
Cd2 N6 C28 S2 165.5(3) . . . . ?
C27 S2 C28 N6 -0.6(6) . . . . ?
Cd1 O1 C29 O2 -5.3(6) . . . . ?
Cd1 O1 C29 C30 172.4(5) . . . . ?
Cd1 O2 C29 O1 5.4(6) . . . . ?
Cd1 O2 C29 C30 -172.3(5) . . . . ?
O1 C29 C30 C31 11.3(9) . . . . ?
O2 C29 C30 C31 -170.9(6) . . . . ?
O1 C29 C30 C35 -165.4(6) . . . . ?
O2 C29 C30 C35 12.3(9) . . . . ?
C35 C30 C31 C32 0.9(9) . . . . ?
C29 C30 C31 C32 -175.7(6) . . . . ?
C35 C30 C31 C37 -179.0(6) . . . . ?
C29 C30 C31 C37 4.4(9) . . . . ?
C30 C31 C32 C33 -0.4(10) . . . . ?
C37 C31 C32 C33 179.5(6) . . . . ?
C31 C32 C33 C34 -0.6(11) . . . . ?
C32 C33 C34 C35 1.0(11) . . . . ?
C32 C33 C34 C36 177.3(7) . . . . ?
C31 C30 C35 C34 -0.5(9) . . . . ?
C29 C30 C35 C34 176.3(6) . . . . ?
C33 C34 C35 C30 -0.5(10) . . . . ?
C36 C34 C35 C30 -176.9(6) . . . . ?
C33 C34 C36 O6 -160.4(8) . . . . ?
C35 C34 C36 O6 15.9(11) . . . . ?
C33 C34 C36 C38 16.6(10) . . . . ?
C35 C34 C36 C38 -167.1(6) . . . . ?
Cd1 O5 C37 O4 -20.2(13) 2_776 . . . ?
Cd1 O5 C37 C31 165.4(5) 2_776 . . . ?
Cd2 O4 C37 O5 -9.6(13) 2_675 . . . ?
Cd2 O4 C37 C31 164.6(5) 2_675 . . . ?
C30 C31 C37 O5 -109.4(8) . . . . ?
C32 C31 C37 O5 70.7(8) . . . . ?
C30 C31 C37 O4 75.5(8) . . . . ?
C32 C31 C37 O4 -104.4(7) . . . . ?
O6 C36 C38 C43 47.4(11) . . . . ?
C34 C36 C38 C43 -129.6(7) . . . . ?
O6 C36 C38 C39 -132.7(8) . . . . ?
C34 C36 C38 C39 50.2(10) . . . . ?
C43 C38 C39 C40 -1.7(11) . . . . ?
C36 C38 C39 C40 178.5(7) . . . . ?
C38 C39 C40 C41 2.0(11) . . . . ?
C39 C40 C41 C42 1.1(11) . . . . ?
C39 C40 C41 C45 -178.2(7) . . . . ?
C40 C41 C42 C43 -4.5(10) . . . . ?
C45 C41 C42 C43 174.8(6) . . . . ?
C40 C41 C42 C44 174.0(6) . . . . ?
C45 C41 C42 C44 -6.7(10) . . . . ?
C39 C38 C43 C42 -1.8(10) . . . . ?
C36 C38 C43 C42 178.1(6) . . . . ?
C41 C42 C43 C38 4.9(10) . . . . ?
C44 C42 C43 C38 -173.7(6) . . . . ?
Cd1 O7 C44 O8 -22.1(9) 2_777 . . . ?
Cd2 O7 C44 O8 148.1(6) 2_676 . . . ?
Cd1 O7 C44 C42 155.2(5) 2_777 . . . ?
Cd2 O7 C44 C42 -34.6(8) 2_676 . . . ?
C41 C42 C44 O8 -89.3(8) . . . . ?
C43 C42 C44 O8 89.2(9) . . . . ?
C41 C42 C44 O7 93.2(8) . . . . ?
C43 C42 C44 O7 -88.2(8) . . . . ?
Cd2 O9 C45 O10 173.8(6) 2_676 . . . ?
Cd2 O9 C45 C41 -8.4(9) 2_676 . . . ?
C42 C41 C45 O10 126.5(8) . . . . ?
C40 C41 C45 O10 -54.3(10) . . . . ?
C42 C41 C45 O9 -51.5(9) . . . . ?
C40 C41 C45 O9 127.8(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        27.87
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         1.689
_refine_diff_density_min         -1.996
_refine_diff_density_rms         0.203


#===end




_database_code_depnum_ccdc_archive 'CCDC 988565'
