# Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Wei-Yin Sun'
_publ_contact_author_email       SUNWY@NJU.EDU.CN

_publ_section_title              
;
Cadmium(II) Complexes with 3,5-Di(1H-imidazol-1-yl)benzoic Acid:
Topological and Structural Diversity Tuned by Metal
to Ligand Ratio and Counteranions
;
loop_
_publ_author_name
'Wei-Yin Sun.'
'Kai Cai.'
'Shui-Sheng Chen.'
'Man-Sheng Chen.'
'Jian Fan.'
;
Zhi Su
;

# Attachment 'sunwy-dal-cif.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 727675'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H12 Cd N4 O4,(H2O)'
_chemical_formula_sum            'C15 H14 Cd N4 O5'
_chemical_formula_weight         442.69

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'
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'

_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                   11.689(10)
_cell_length_b                   18.209(15)
_cell_length_c                   8.209(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.557(2)
_cell_angle_gamma                90.00
_cell_volume                     1636(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1177
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      21.08

_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             872
_exptl_absorpt_coefficient_mu    1.369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7713
_exptl_absorpt_correction_T_max  0.9347
_exptl_absorpt_process_details   'sadabs, bruker(2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8284
_diffrn_reflns_av_R_equivalents  0.1066
_diffrn_reflns_av_sigmaI/netI    0.1204
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         25.25
_reflns_number_total             2941
_reflns_number_gt                1697
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.0060P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2941
_refine_ls_number_parameters     227
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.0841
_refine_ls_wR_factor_gt          0.0758
_refine_ls_goodness_of_fit_ref   0.875
_refine_ls_restrained_S_all      0.875
_refine_ls_shift/su_max          0.008
_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 -0.26964(4) 0.03042(2) 0.89028(6) 0.03437(16) Uani 1 1 d . . .
C1 C 0.2193(6) 0.3091(3) 0.7202(7) 0.0325(15) Uani 1 1 d . . .
C2 C 0.1094(5) 0.2884(3) 0.7396(7) 0.0354(16) Uani 1 1 d . . .
H2 H 0.0538 0.3241 0.7446 0.043 Uiso 1 1 calc R . .
C3 C 0.0841(5) 0.2154(3) 0.7513(7) 0.0309(15) Uani 1 1 d . . .
C4 C 0.1677(5) 0.1610(3) 0.7483(7) 0.0325(16) Uani 1 1 d . . .
H4 H 0.1504 0.1117 0.7579 0.039 Uiso 1 1 calc R . .
C5 C 0.2769(5) 0.1819(3) 0.7308(8) 0.0350(16) Uani 1 1 d . . .
C6 C 0.3042(5) 0.2555(3) 0.7169(8) 0.0383(16) Uani 1 1 d . . .
H6 H 0.3778 0.2689 0.7056 0.046 Uiso 1 1 calc R . .
C7 C 0.2456(6) 0.3884(3) 0.6955(8) 0.0408(18) Uani 1 1 d . . .
C8 C -0.1390(6) 0.2313(4) 0.6992(8) 0.0432(17) Uani 1 1 d . . .
H8 H -0.1504 0.2774 0.6473 0.052 Uiso 1 1 calc R . .
C9 C -0.2262(6) 0.1888(3) 0.7255(8) 0.0457(18) Uani 1 1 d . . .
H9 H -0.3080 0.2016 0.6954 0.055 Uiso 1 1 calc R . .
C10 C -0.0574(6) 0.1290(3) 0.8212(7) 0.0368(16) Uani 1 1 d . . .
H10 H -0.0002 0.0922 0.8680 0.044 Uiso 1 1 calc R . .
C11 C 0.3348(6) 0.0618(3) 0.6336(8) 0.0436(18) Uani 1 1 d . . .
H11 H 0.2574 0.0461 0.5639 0.052 Uiso 1 1 calc R . .
C12 C 0.4390(5) 0.0260(4) 0.6639(8) 0.0457(17) Uani 1 1 d . . .
H12 H 0.4463 -0.0196 0.6176 0.055 Uiso 1 1 calc R . .
C13 C 0.4837(6) 0.1262(3) 0.8085(9) 0.049(2) Uani 1 1 d . . .
H13 H 0.5268 0.1634 0.8821 0.059 Uiso 1 1 calc R . .
C14 C -0.1719(6) 0.0635(4) 1.2289(8) 0.0400(17) Uani 1 1 d . . .
C15 C -0.1074(7) 0.0827(4) 1.4183(8) 0.071(3) Uani 1 1 d . . .
H15A H -0.0606 0.1268 1.4268 0.107 Uiso 1 1 calc R . .
H15B H -0.0538 0.0432 1.4753 0.107 Uiso 1 1 calc R . .
H15C H -0.1667 0.0902 1.4731 0.107 Uiso 1 1 calc R . .
N1 N -0.1747(4) 0.1232(3) 0.8042(6) 0.0366(13) Uani 1 1 d . . .
N2 N -0.0304(4) 0.1933(2) 0.7639(6) 0.0294(12) Uani 1 1 d . . .
N3 N 0.5339(5) 0.0659(3) 0.7729(7) 0.0447(15) Uani 1 1 d . . .
N4 N 0.3630(4) 0.1265(2) 0.7244(6) 0.0343(13) Uani 1 1 d . . .
O1 O 0.3405(4) 0.4056(2) 0.6630(6) 0.0530(13) Uani 1 1 d . . .
O2 O 0.1687(4) 0.4355(2) 0.7049(5) 0.0443(12) Uani 1 1 d . . .
O3 O -0.2567(4) 0.1035(2) 1.1396(6) 0.0505(13) Uani 1 1 d . . .
O4 O -0.1376(4) 0.0080(2) 1.1685(5) 0.0506(13) Uani 1 1 d . . .
O5 O 0.5688(5) 0.3246(3) 0.7472(8) 0.097(2) 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 N3 2.251(5) 1_455 ?
Cd1 N1 2.266(5) . ?
Cd1 O4 2.300(4) . ?
Cd1 O2 2.375(4) 2_546 ?
Cd1 O3 2.401(4) . ?
Cd1 O1 2.406(4) 2_546 ?
C1 C6 1.398(8) . ?
C1 C2 1.400(8) . ?
C1 C7 1.505(8) . ?
C2 C3 1.373(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.397(8) . ?
C3 N2 1.436(7) . ?
C4 C5 1.387(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(8) . ?
C5 N4 1.440(7) . ?
C6 H6 0.9300 . ?
C7 O2 1.263(7) . ?
C7 O1 1.268(7) . ?
C7 Cd1 2.720(6) 2_556 ?
C8 C9 1.355(8) . ?
C8 N2 1.378(7) . ?
C8 H8 0.9300 . ?
C9 N1 1.390(7) . ?
C9 H9 0.9300 . ?
C10 N1 1.333(7) . ?
C10 N2 1.340(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.326(8) . ?
C11 N4 1.370(7) . ?
C11 H11 0.9300 . ?
C12 N3 1.365(7) . ?
C12 H12 0.9300 . ?
C13 N3 1.325(7) . ?
C13 N4 1.335(7) . ?
C13 H13 0.9300 . ?
C14 O3 1.241(7) . ?
C14 O4 1.254(7) . ?
C14 C15 1.511(8) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
N3 Cd1 2.251(5) 1_655 ?
O1 Cd1 2.406(4) 2_556 ?
O2 Cd1 2.375(4) 2_556 ?

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
N3 Cd1 N1 100.96(19) 1_455 . ?
N3 Cd1 O4 134.77(18) 1_455 . ?
N1 Cd1 O4 102.16(17) . . ?
N3 Cd1 O2 128.20(17) 1_455 2_546 ?
N1 Cd1 O2 94.95(17) . 2_546 ?
O4 Cd1 O2 87.67(16) . 2_546 ?
N3 Cd1 O3 87.42(17) 1_455 . ?
N1 Cd1 O3 87.78(17) . . ?
O4 Cd1 O3 55.44(15) . . ?
O2 Cd1 O3 142.57(14) 2_546 . ?
N3 Cd1 O1 87.65(17) 1_455 2_546 ?
N1 Cd1 O1 145.37(17) . 2_546 ?
O4 Cd1 O1 94.63(15) . 2_546 ?
O2 Cd1 O1 55.36(15) 2_546 2_546 ?
O3 Cd1 O1 126.37(16) . 2_546 ?
C6 C1 C2 120.0(6) . . ?
C6 C1 C7 119.2(6) . . ?
C2 C1 C7 120.7(6) . . ?
C3 C2 C1 119.8(6) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 121.1(6) . . ?
C2 C3 N2 120.4(6) . . ?
C4 C3 N2 118.5(5) . . ?
C5 C4 C3 118.8(6) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C6 121.3(6) . . ?
C4 C5 N4 119.4(5) . . ?
C6 C5 N4 119.3(5) . . ?
C5 C6 C1 119.1(6) . . ?
C5 C6 H6 120.5 . . ?
C1 C6 H6 120.5 . . ?
O2 C7 O1 122.6(6) . . ?
O2 C7 C1 117.4(6) . . ?
O1 C7 C1 120.0(6) . . ?
O2 C7 Cd1 60.8(3) . 2_556 ?
O1 C7 Cd1 62.2(3) . 2_556 ?
C1 C7 Cd1 172.6(4) . 2_556 ?
C9 C8 N2 107.1(6) . . ?
C9 C8 H8 126.4 . . ?
N2 C8 H8 126.4 . . ?
C8 C9 N1 109.7(6) . . ?
C8 C9 H9 125.1 . . ?
N1 C9 H9 125.1 . . ?
N1 C10 N2 113.1(5) . . ?
N1 C10 H10 123.4 . . ?
N2 C10 H10 123.4 . . ?
C12 C11 N4 107.0(6) . . ?
C12 C11 H11 126.5 . . ?
N4 C11 H11 126.5 . . ?
C11 C12 N3 110.0(6) . . ?
C11 C12 H12 125.0 . . ?
N3 C12 H12 125.0 . . ?
N3 C13 N4 111.0(5) . . ?
N3 C13 H13 124.5 . . ?
N4 C13 H13 124.5 . . ?
O3 C14 O4 122.7(6) . . ?
O3 C14 C15 118.7(7) . . ?
O4 C14 C15 118.7(6) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 N1 C9 104.0(5) . . ?
C10 N1 Cd1 128.6(4) . . ?
C9 N1 Cd1 127.3(4) . . ?
C10 N2 C8 105.9(5) . . ?
C10 N2 C3 127.6(5) . . ?
C8 N2 C3 126.0(5) . . ?
C13 N3 C12 105.4(5) . . ?
C13 N3 Cd1 127.4(4) . 1_655 ?
C12 N3 Cd1 126.9(4) . 1_655 ?
C13 N4 C11 106.7(5) . . ?
C13 N4 C5 127.5(5) . . ?
C11 N4 C5 125.8(5) . . ?
C7 O1 Cd1 90.0(4) . 2_556 ?
C7 O2 Cd1 91.6(4) . 2_556 ?
C14 O3 Cd1 88.7(4) . . ?
C14 O4 Cd1 93.0(4) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.884
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.132

#====END

data_2
_database_code_depnum_ccdc_archive 'CCDC 727676'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H10 Cd N4 O3, (H2O)'
_chemical_formula_sum            'C13 H12 Cd N4 O4'
_chemical_formula_weight         400.64

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   13.0295(17)
_cell_length_b                   13.8924(18)
_cell_length_c                   7.6163(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.000(2)
_cell_angle_gamma                90.00
_cell_volume                     1378.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2578
_cell_measurement_theta_min      2.93
_cell_measurement_theta_max      28.29

_exptl_crystal_description       prism
_exptl_crystal_colour            corlorless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.916
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             780
_exptl_absorpt_coefficient_mu    1.608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5002
_exptl_absorpt_correction_T_max  0.8557
_exptl_absorpt_process_details   sadabs,bruker(2000)

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3444
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.14
_diffrn_reflns_theta_max         25.04
_reflns_number_total             1231
_reflns_number_gt                1179
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.0361P)²+1.1788P] 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         1231
_refine_ls_number_parameters     105
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0265
_refine_ls_wR_factor_ref         0.0693
_refine_ls_wR_factor_gt          0.0686
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.007

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 1.0000 0.5000 0.0000 0.02714(16) Uani 1 2 d SU . .
C1 C 1.0000 0.7996(4) 0.2500 0.0284(10) Uani 1 2 d S . .
C2 C 1.0813(3) 0.8493(3) 0.1771(6) 0.0314(9) Uani 1 1 d . . .
H2A H 1.1348 0.8161 0.1236 0.038 Uiso 1 1 calc R . .
C3 C 1.0827(3) 0.9482(3) 0.1843(5) 0.0278(8) Uani 1 1 d . . .
C4 C 1.0000 0.9983(3) 0.2500 0.0310(12) Uani 1 2 d S . .
H4A H 1.0000 1.0653 0.2500 0.037 Uiso 1 2 calc SR . .
C5 C 1.0000 0.6900(4) 0.2500 0.0301(11) Uani 1 2 d S . .
C6 C 1.1793(3) 1.0971(3) 0.0989(7) 0.0453(12) Uani 1 1 d . . .
H6A H 1.1281 1.1430 0.1150 0.054 Uiso 1 1 calc R . .
C7 C 1.2773(4) 1.1133(3) 0.0456(7) 0.0483(12) Uani 1 1 d . . .
H7A H 1.3048 1.1733 0.0188 0.058 Uiso 1 1 calc R . .
C8 C 1.2635(3) 0.9635(3) 0.0875(6) 0.0367(10) Uani 1 1 d . . .
H8A H 1.2794 0.8984 0.0967 0.044 Uiso 1 1 calc R . .
N1 N 1.3290(3) 1.0289(3) 0.0374(5) 0.0389(9) Uani 1 1 d . . .
N2 N 1.1710(3) 1.00000(19) 0.1242(7) 0.0319(9) Uani 1 1 d . . .
O1 O 1.0413(3) 0.6505(2) 0.1218(4) 0.0408(7) Uani 1 1 d . . .
O2 O 1.0000 0.4218(2) 0.2500 0.0307(8) Uani 1 2 d SU . .
O3 O 1.0000 0.2393(4) 0.2500 0.127(4) Uani 1 2 d S . .


_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 O2 2.1919(15) 5_765 ?
Cd1 O2 2.1919(15) . ?
Cd1 N1 2.281(4) 7_765 ?
Cd1 N1 2.281(4) 3_445 ?
Cd1 O1 2.350(3) . ?
Cd1 O1 2.350(3) 5_765 ?
C1 C2 1.381(4) . ?
C1 C2 1.381(4) 2_755 ?
C1 C5 1.523(7) . ?
C2 C3 1.376(6) . ?
C2 H2A 0.9300 . ?
C3 C4 1.377(4) . ?
C3 N2 1.432(5) . ?
C4 C3 1.377(4) 2_755 ?
C4 H4A 0.9300 . ?
C5 O1 1.243(4) . ?
C5 O1 1.243(4) 2_755 ?
C6 C7 1.359(6) . ?
C6 N2 1.367(5) . ?
C6 H6A 0.9300 . ?
C7 N1 1.353(6) . ?
C7 H7A 0.9300 . ?
C8 N1 1.304(6) . ?
C8 N2 1.336(6) . ?
C8 H8A 0.9300 . ?
N1 Cd1 2.281(4) 3 ?
O2 Cd1 2.1919(15) 2_755 ?

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
O2 Cd1 O2 180.00(14) 5_765 . ?
O2 Cd1 N1 88.79(11) 5_765 7_765 ?
O2 Cd1 N1 91.21(11) . 7_765 ?
O2 Cd1 N1 91.21(11) 5_765 3_445 ?
O2 Cd1 N1 88.79(11) . 3_445 ?
N1 Cd1 N1 180.0 7_765 3_445 ?
O2 Cd1 O1 84.39(10) 5_765 . ?
O2 Cd1 O1 95.61(10) . . ?
N1 Cd1 O1 88.98(13) 7_765 . ?
N1 Cd1 O1 91.02(13) 3_445 . ?
O2 Cd1 O1 95.61(10) 5_765 5_765 ?
O2 Cd1 O1 84.39(10) . 5_765 ?
N1 Cd1 O1 91.02(13) 7_765 5_765 ?
N1 Cd1 O1 88.98(13) 3_445 5_765 ?
O1 Cd1 O1 180.0 . 5_765 ?
C2 C1 C2 120.1(5) . 2_755 ?
C2 C1 C5 120.0(2) . . ?
C2 C1 C5 120.0(2) 2_755 . ?
C3 C2 C1 119.6(4) . . ?
C3 C2 H2A 120.2 . . ?
C1 C2 H2A 120.2 . . ?
C4 C3 C2 120.6(4) . . ?
C4 C3 N2 119.4(3) . . ?
C2 C3 N2 120.0(3) . . ?
C3 C4 C3 119.3(5) 2_755 . ?
C3 C4 H4A 120.4 2_755 . ?
C3 C4 H4A 120.4 . . ?
O1 C5 O1 127.6(5) . 2_755 ?
O1 C5 C1 116.2(2) . . ?
O1 C5 C1 116.2(2) 2_755 . ?
C7 C6 N2 106.2(4) . . ?
C7 C6 H6A 126.9 . . ?
N2 C6 H6A 126.9 . . ?
N1 C7 C6 109.8(4) . . ?
N1 C7 H7A 125.1 . . ?
C6 C7 H7A 125.1 . . ?
N1 C8 N2 112.8(4) . . ?
N1 C8 H8A 123.6 . . ?
N2 C8 H8A 123.6 . . ?
C8 N1 C7 105.3(4) . . ?
C8 N1 Cd1 123.6(3) . 3 ?
C7 N1 Cd1 130.1(3) . 3 ?
C8 N2 C6 105.9(4) . . ?
C8 N2 C3 126.9(3) . . ?
C6 N2 C3 127.1(4) . . ?
C5 O1 Cd1 127.2(3) . . ?
Cd1 O2 Cd1 120.61(14) 2_755 . ?

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
C2 C1 C2 C3 2.7(3) 2_755 . . . ?
C5 C1 C2 C3 -177.3(3) . . . . ?
C1 C2 C3 C4 -5.5(6) . . . . ?
C1 C2 C3 N2 174.1(4) . . . . ?
C2 C3 C4 C3 2.8(3) . . . 2_755 ?
N2 C3 C4 C3 -176.8(5) . . . 2_755 ?
C2 C1 C5 O1 -33.5(3) . . . . ?
C2 C1 C5 O1 146.5(3) 2_755 . . . ?
C2 C1 C5 O1 146.5(3) . . . 2_755 ?
C2 C1 C5 O1 -33.5(3) 2_755 . . 2_755 ?
N2 C6 C7 N1 0.1(6) . . . . ?
N2 C8 N1 C7 1.5(6) . . . . ?
N2 C8 N1 Cd1 171.1(3) . . . 3 ?
C6 C7 N1 C8 -0.9(6) . . . . ?
C6 C7 N1 Cd1 -169.6(4) . . . 3 ?
N1 C8 N2 C6 -1.4(6) . . . . ?
N1 C8 N2 C3 -179.2(5) . . . . ?
C7 C6 N2 C8 0.8(6) . . . . ?
C7 C6 N2 C3 178.6(5) . . . . ?
C4 C3 N2 C8 166.8(4) . . . . ?
C2 C3 N2 C8 -12.7(8) . . . . ?
C4 C3 N2 C6 -10.5(7) . . . . ?
C2 C3 N2 C6 169.9(5) . . . . ?
O1 C5 O1 Cd1 29.40(17) 2_755 . . . ?
C1 C5 O1 Cd1 -150.60(17) . . . . ?
O2 Cd1 O1 C5 131.2(3) 5_765 . . . ?
O2 Cd1 O1 C5 -48.8(3) . . . . ?
N1 Cd1 O1 C5 -139.9(3) 7_765 . . . ?
N1 Cd1 O1 C5 40.1(3) 3_445 . . . ?
O1 Cd1 O1 C5 -137(16) 5_765 . . . ?
O2 Cd1 O2 Cd1 67(100) 5_765 . . 2_755 ?
N1 Cd1 O2 Cd1 102.41(10) 7_765 . . 2_755 ?
N1 Cd1 O2 Cd1 -77.59(10) 3_445 . . 2_755 ?
O1 Cd1 O2 Cd1 13.31(8) . . . 2_755 ?
O1 Cd1 O2 Cd1 -166.69(8) 5_765 . . 2_755 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.04
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.093

#====END

data_3
_database_code_depnum_ccdc_archive 'CCDC 727677'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H22 Cd2 N8 O10 S, 5(H2O)'
_chemical_formula_sum            'C26 H32 Cd2 N8 O15 S'
_chemical_formula_weight         953.34

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           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                   10.7731(15)
_cell_length_b                   12.8762(18)
_cell_length_c                   13.8455(19)
_cell_angle_alpha                99.3870(10)
_cell_angle_beta                 111.108(2)
_cell_angle_gamma                106.958(3)
_cell_volume                     1634.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1299
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      21.42

_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             924
_exptl_absorpt_coefficient_mu    1.449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8452
_exptl_absorpt_correction_T_max  0.8928
_exptl_absorpt_process_details   sadabs,bruker(2000)

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8291
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_sigmaI/netI    0.1277
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         25.10
_reflns_number_total             5714
_reflns_number_gt                3705
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.0220P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5714
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1024
_refine_ls_wR_factor_gt          0.0913
_refine_ls_goodness_of_fit_ref   0.879
_refine_ls_restrained_S_all      0.879
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.50154(6) 0.19162(5) 0.09762(5) 0.02702(18) Uani 1 1 d . . .
Cd2 Cd 1.04870(6) 0.37535(5) 0.45531(5) 0.02980(18) Uani 1 1 d . . .
C1 C 0.7971(7) 0.2956(6) -0.0435(6) 0.0244(18) Uani 1 1 d . . .
C2 C 0.7578(7) 0.3459(6) -0.1244(5) 0.0213(17) Uani 1 1 d . . .
H2 H 0.6647 0.3443 -0.1554 0.026 Uiso 1 1 calc R . .
C3 C 0.8584(7) 0.3988(6) -0.1588(6) 0.0227(18) Uani 1 1 d . . .
C4 C 0.9963(7) 0.3987(6) -0.1148(5) 0.0232(18) Uani 1 1 d . . .
H4 H 1.0636 0.4342 -0.1383 0.028 Uiso 1 1 calc R . .
C5 C 1.0323(7) 0.3465(6) -0.0373(5) 0.0216(18) Uani 1 1 d . . .
C6 C 0.9334(7) 0.2942(6) -0.0002(6) 0.0256(18) Uani 1 1 d . . .
H6 H 0.9591 0.2589 0.0531 0.031 Uiso 1 1 calc R . .
C7 C 0.6878(9) 0.2477(7) 0.0018(6) 0.034(2) Uani 1 1 d . . .
C8 C 0.6997(8) 0.4767(8) -0.2828(7) 0.044(2) Uani 1 1 d . . .
H8 H 0.6248 0.4617 -0.2621 0.053 Uiso 1 1 calc R . .
C9 C 0.7119(8) 0.5269(8) -0.3589(7) 0.047(3) Uani 1 1 d . . .
H9 H 0.6443 0.5523 -0.4004 0.056 Uiso 1 1 calc R . .
C10 C 0.8988(8) 0.4899(7) -0.2955(6) 0.035(2) Uani 1 1 d . . .
H10 H 0.9870 0.4839 -0.2826 0.043 Uiso 1 1 calc R . .
C11 C 1.2966(8) 0.4297(7) 0.0109(6) 0.032(2) Uani 1 1 d . . .
H11 H 1.3017 0.4961 -0.0086 0.038 Uiso 1 1 calc R . .
C12 C 1.4040(8) 0.3939(7) 0.0497(6) 0.035(2) Uani 1 1 d . . .
H12 H 1.4986 0.4337 0.0630 0.041 Uiso 1 1 calc R . .
C13 C 1.2172(8) 0.2666(7) 0.0380(6) 0.034(2) Uani 1 1 d . . .
H13 H 1.1547 0.2004 0.0396 0.041 Uiso 1 1 calc R . .
C14 C 0.4622(8) -0.0318(7) 0.2932(6) 0.030(2) Uani 1 1 d . . .
C15 C 0.5799(8) -0.0596(6) 0.3387(6) 0.031(2) Uani 1 1 d . . .
H15 H 0.6590 -0.0334 0.3238 0.037 Uiso 1 1 calc R . .
C16 C 0.5791(8) -0.1275(7) 0.4075(6) 0.033(2) Uani 1 1 d . . .
C17 C 0.4586(8) -0.1731(6) 0.4248(6) 0.030(2) Uani 1 1 d . . .
H17 H 0.4567 -0.2214 0.4679 0.036 Uiso 1 1 calc R . .
C18 C 0.3407(8) -0.1450(6) 0.3765(6) 0.0269(19) Uani 1 1 d . . .
C19 C 0.3419(8) -0.0730(6) 0.3123(6) 0.030(2) Uani 1 1 d . . .
H19 H 0.2634 -0.0527 0.2825 0.036 Uiso 1 1 calc R . .
C20 C 0.4623(9) 0.0412(7) 0.2180(6) 0.033(2) Uani 1 1 d . . .
C21 C 0.8336(9) -0.0750(7) 0.5192(6) 0.040(2) Uani 1 1 d . . .
H21 H 0.8613 0.0031 0.5301 0.048 Uiso 1 1 calc R . .
C22 C 0.9207(9) -0.1302(7) 0.5597(7) 0.044(2) Uani 1 1 d . . .
H22 H 1.0194 -0.0959 0.6032 0.053 Uiso 1 1 calc R . .
C23 C 0.7091(8) -0.2547(7) 0.4683(6) 0.033(2) Uani 1 1 d . . .
H23 H 0.6293 -0.3228 0.4353 0.039 Uiso 1 1 calc R . .
C24 C 0.0790(8) -0.2004(7) 0.3265(6) 0.035(2) Uani 1 1 d . . .
H24 H 0.0539 -0.1736 0.2667 0.042 Uiso 1 1 calc R . .
C25 C -0.0108(8) -0.2549(7) 0.3670(6) 0.034(2) Uani 1 1 d . . .
H25 H -0.1097 -0.2738 0.3373 0.041 Uiso 1 1 calc R . .
C26 C 0.2013(8) -0.2404(7) 0.4701(6) 0.035(2) Uani 1 1 d . . .
H26 H 0.2775 -0.2461 0.5253 0.042 Uiso 1 1 calc R . .
N1 N 0.8386(6) 0.5355(6) -0.3671(5) 0.0349(18) Uani 1 1 d . . .
N2 N 0.8210(6) 0.4523(5) -0.2420(5) 0.0267(16) Uani 1 1 d . . .
N3 N 1.3566(6) 0.2898(5) 0.0677(5) 0.0289(16) Uani 1 1 d . . .
N4 N 1.1764(6) 0.3478(5) 0.0056(5) 0.0242(15) Uani 1 1 d . . .
N5 N 0.8389(7) -0.2463(6) 0.5259(5) 0.0337(17) Uani 1 1 d . . .
N6 N 0.7041(7) -0.1517(6) 0.4621(5) 0.0339(17) Uani 1 1 d . . .
N7 N 0.0676(7) -0.2778(6) 0.4587(5) 0.0349(18) Uani 1 1 d . . .
N8 N 0.2149(6) -0.1931(5) 0.3927(5) 0.0275(16) Uani 1 1 d . . .
O1 O 0.7171(5) 0.1894(5) 0.0642(4) 0.0404(15) Uani 1 1 d . . .
O2 O 0.5793(5) 0.2711(5) -0.0254(4) 0.0397(16) Uani 1 1 d . . .
O3 O 0.5586(6) 0.0605(5) 0.1857(4) 0.0459(16) Uani 1 1 d . . .
O4 O 0.3683(6) 0.0841(5) 0.1938(5) 0.0498(17) Uani 1 1 d . . .
O5 O 0.8830(6) 0.2282(5) 0.2892(4) 0.0551(18) Uani 1 1 d . . .
O6 O 0.6580(6) 0.3139(5) 0.2648(5) 0.0526(18) Uani 1 1 d . . .
O7 O 0.8758(5) 0.4650(5) 0.3987(4) 0.0356(14) Uani 1 1 d . . .
O8 O 0.7584(6) 0.4815(6) 0.2204(5) 0.077(2) Uani 1 1 d . . .
O9 O 0.6535(7) 0.4903(6) 0.3446(5) 0.078(2) Uani 1 1 d . . .
O10 O 0.3332(5) 0.0354(5) -0.0576(4) 0.0470(16) Uani 1 1 d . . .
S1 S 0.7342(2) 0.43920(19) 0.30513(17) 0.0338(5) Uani 1 1 d . . .
O11 O 0.3885(7) 0.3205(6) -0.2163(5) 0.083(2) Uani 1 1 d . . .
O12 O 0.5474(8) -0.2870(6) 0.6277(6) 0.092(3) Uani 1 1 d . . .
O13 O 1.0944(11) 0.1812(11) 0.2145(8) 0.188(5) Uani 1 1 d . . .
O14 O 1.1685(13) 0.1054(11) 0.7797(9) 0.237(6) Uani 1 1 d . . .
O15 O 1.0637(12) -0.0153(10) 0.0934(15) 0.369(13) 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 N3 2.250(6) 1_455 ?
Cd1 O6 2.266(5) . ?
Cd1 O3 2.335(6) . ?
Cd1 O10 2.368(5) . ?
Cd1 O2 2.397(5) . ?
Cd1 O1 2.532(5) . ?
Cd1 O4 2.563(5) . ?
Cd2 N1 2.235(6) 2_765 ?
Cd2 N7 2.283(6) 2_656 ?
Cd2 N5 2.320(7) 2_756 ?
Cd2 O7 2.337(5) 2_766 ?
Cd2 O5 2.390(5) . ?
Cd2 O7 2.431(5) . ?
C1 C6 1.379(9) . ?
C1 C2 1.382(9) . ?
C1 C7 1.547(9) . ?
C2 C3 1.383(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.388(9) . ?
C3 N2 1.432(9) . ?
C4 C5 1.357(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.393(9) . ?
C5 N4 1.442(8) . ?
C6 H6 0.9300 . ?
C7 O2 1.235(9) . ?
C7 O1 1.251(9) . ?
C8 C9 1.349(10) . ?
C8 N2 1.375(9) . ?
C8 H8 0.9300 . ?
C9 N1 1.384(9) . ?
C9 H9 0.9300 . ?
C10 N1 1.303(9) . ?
C10 N2 1.346(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.336(10) . ?
C11 N4 1.379(8) . ?
C11 H11 0.9300 . ?
C12 N3 1.386(9) . ?
C12 H12 0.9300 . ?
C13 N3 1.329(8) . ?
C13 N4 1.329(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.377(10) . ?
C14 C19 1.387(9) . ?
C14 C20 1.513(10) . ?
C15 C16 1.394(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.384(9) . ?
C16 N6 1.438(9) . ?
C17 C18 1.388(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.386(9) . ?
C18 N8 1.430(8) . ?
C19 H19 0.9300 . ?
C20 O3 1.248(9) . ?
C20 O4 1.259(9) . ?
C21 N6 1.302(9) . ?
C21 C22 1.357(11) . ?
C21 H21 0.9300 . ?
C22 N5 1.392(9) . ?
C22 H22 0.9300 . ?
C23 N5 1.298(9) . ?
C23 N6 1.357(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.365(9) . ?
C24 N8 1.385(9) . ?
C24 H24 0.9300 . ?
C25 N7 1.381(9) . ?
C25 H25 0.9300 . ?
C26 N7 1.318(8) . ?
C26 N8 1.348(8) . ?
C26 H26 0.9300 . ?
N1 Cd2 2.235(6) 2_765 ?
N3 Cd1 2.250(6) 1_655 ?
N5 Cd2 2.320(7) 2_756 ?
N7 Cd2 2.283(6) 2_656 ?
O6 S1 1.481(6) . ?
O7 S1 1.503(5) . ?
O7 Cd2 2.337(5) 2_766 ?
O8 S1 1.445(6) . ?
O9 S1 1.430(6) . ?

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
N3 Cd1 O6 93.6(2) 1_455 . ?
N3 Cd1 O3 142.7(2) 1_455 . ?
O6 Cd1 O3 81.1(2) . . ?
N3 Cd1 O10 92.6(2) 1_455 . ?
O6 Cd1 O10 168.1(2) . . ?
O3 Cd1 O10 87.9(2) . . ?
N3 Cd1 O2 85.4(2) 1_455 . ?
O6 Cd1 O2 105.2(2) . . ?
O3 Cd1 O2 131.72(19) . . ?
O10 Cd1 O2 85.43(18) . . ?
N3 Cd1 O1 136.9(2) 1_455 . ?
O6 Cd1 O1 87.79(19) . . ?
O3 Cd1 O1 80.06(18) . . ?
O10 Cd1 O1 94.58(18) . . ?
O2 Cd1 O1 53.04(17) . . ?
N3 Cd1 O4 89.9(2) 1_455 . ?
O6 Cd1 O4 86.1(2) . . ?
O3 Cd1 O4 53.04(18) . . ?
O10 Cd1 O4 83.76(19) . . ?
O2 Cd1 O4 168.01(18) . . ?
O1 Cd1 O4 133.08(19) . . ?
N1 Cd2 N7 177.8(2) 2_765 2_656 ?
N1 Cd2 N5 95.9(2) 2_765 2_756 ?
N7 Cd2 N5 82.5(2) 2_656 2_756 ?
N1 Cd2 O7 96.8(2) 2_765 2_766 ?
N7 Cd2 O7 85.3(2) 2_656 2_766 ?
N5 Cd2 O7 120.3(2) 2_756 2_766 ?
N1 Cd2 O5 89.9(2) 2_765 . ?
N7 Cd2 O5 88.4(2) 2_656 . ?
N5 Cd2 O5 81.5(2) 2_756 . ?
O7 Cd2 O5 156.11(19) 2_766 . ?
N1 Cd2 O7 88.6(2) 2_765 . ?
N7 Cd2 O7 92.6(2) 2_656 . ?
N5 Cd2 O7 164.3(2) 2_756 . ?
O7 Cd2 O7 73.81(17) 2_766 . ?
O5 Cd2 O7 83.51(19) . . ?
C6 C1 C2 120.5(6) . . ?
C6 C1 C7 121.0(7) . . ?
C2 C1 C7 118.4(7) . . ?
C1 C2 C3 119.3(6) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C2 C3 C4 120.5(7) . . ?
C2 C3 N2 120.5(6) . . ?
C4 C3 N2 119.0(6) . . ?
C5 C4 C3 119.6(6) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 120.9(7) . . ?
C4 C5 N4 117.7(6) . . ?
C6 C5 N4 121.4(6) . . ?
C1 C6 C5 119.2(7) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
O2 C7 O1 125.0(7) . . ?
O2 C7 C1 117.6(8) . . ?
O1 C7 C1 117.5(8) . . ?
C9 C8 N2 105.8(7) . . ?
C9 C8 H8 127.1 . . ?
N2 C8 H8 127.1 . . ?
C8 C9 N1 110.8(8) . . ?
C8 C9 H9 124.6 . . ?
N1 C9 H9 124.6 . . ?
N1 C10 N2 113.5(7) . . ?
N1 C10 H10 123.3 . . ?
N2 C10 H10 123.3 . . ?
C12 C11 N4 105.8(7) . . ?
C12 C11 H11 127.1 . . ?
N4 C11 H11 127.1 . . ?
C11 C12 N3 111.4(7) . . ?
C11 C12 H12 124.3 . . ?
N3 C12 H12 124.3 . . ?
N3 C13 N4 113.1(7) . . ?
N3 C13 H13 123.4 . . ?
N4 C13 H13 123.4 . . ?
C15 C14 C19 121.0(7) . . ?
C15 C14 C20 119.3(7) . . ?
C19 C14 C20 119.6(7) . . ?
C14 C15 C16 119.2(7) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C17 C16 C15 120.9(7) . . ?
C17 C16 N6 118.4(7) . . ?
C15 C16 N6 120.6(7) . . ?
C16 C17 C18 118.4(7) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
C19 C18 C17 121.6(7) . . ?
C19 C18 N8 119.6(7) . . ?
C17 C18 N8 118.8(7) . . ?
C18 C19 C14 118.7(7) . . ?
C18 C19 H19 120.7 . . ?
C14 C19 H19 120.7 . . ?
O3 C20 O4 122.4(8) . . ?
O3 C20 C14 119.1(8) . . ?
O4 C20 C14 118.5(7) . . ?
N6 C21 C22 107.2(8) . . ?
N6 C21 H21 126.4 . . ?
C22 C21 H21 126.4 . . ?
C21 C22 N5 109.1(7) . . ?
C21 C22 H22 125.5 . . ?
N5 C22 H22 125.5 . . ?
N5 C23 N6 111.8(7) . . ?
N5 C23 H23 124.1 . . ?
N6 C23 H23 124.1 . . ?
C25 C24 N8 106.1(7) . . ?
C25 C24 H24 127.0 . . ?
N8 C24 H24 127.0 . . ?
C24 C25 N7 109.7(7) . . ?
C24 C25 H25 125.2 . . ?
N7 C25 H25 125.2 . . ?
N7 C26 N8 112.3(7) . . ?
N7 C26 H26 123.9 . . ?
N8 C26 H26 123.9 . . ?
C10 N1 C9 103.8(6) . . ?
C10 N1 Cd2 122.3(5) . 2_765 ?
C9 N1 Cd2 133.2(5) . 2_765 ?
C10 N2 C8 106.1(6) . . ?
C10 N2 C3 126.7(6) . . ?
C8 N2 C3 127.2(6) . . ?
C13 N3 C12 103.0(7) . . ?
C13 N3 Cd1 136.4(6) . 1_655 ?
C12 N3 Cd1 118.8(5) . 1_655 ?
C13 N4 C11 106.7(6) . . ?
C13 N4 C5 127.2(6) . . ?
C11 N4 C5 125.9(6) . . ?
C23 N5 C22 104.0(8) . . ?
C23 N5 Cd2 134.1(6) . 2_756 ?
C22 N5 Cd2 120.1(5) . 2_756 ?
C21 N6 C23 107.9(7) . . ?
C21 N6 C16 124.5(7) . . ?
C23 N6 C16 127.5(7) . . ?
C26 N7 C25 105.4(6) . . ?
C26 N7 Cd2 134.9(5) . 2_656 ?
C25 N7 Cd2 119.5(5) . 2_656 ?
C26 N8 C24 106.5(6) . . ?
C26 N8 C18 129.1(7) . . ?
C24 N8 C18 124.4(6) . . ?
C7 O1 Cd1 87.5(5) . . ?
C7 O2 Cd1 94.1(5) . . ?
C20 O3 Cd1 97.7(5) . . ?
C20 O4 Cd1 86.8(5) . . ?
S1 O6 Cd1 132.6(4) . . ?
S1 O7 Cd2 115.5(3) . 2_766 ?
S1 O7 Cd2 137.9(3) . . ?
Cd2 O7 Cd2 106.19(17) 2_766 . ?
O9 S1 O8 111.7(5) . . ?
O9 S1 O6 109.7(4) . . ?
O8 S1 O6 110.2(4) . . ?
O9 S1 O7 108.2(4) . . ?
O8 S1 O7 109.8(3) . . ?
O6 S1 O7 107.0(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
C6 C1 C2 C3 -2.4(11) . . . . ?
C7 C1 C2 C3 173.9(7) . . . . ?
C1 C2 C3 C4 1.7(11) . . . . ?
C1 C2 C3 N2 -179.6(7) . . . . ?
C2 C3 C4 C5 -0.2(11) . . . . ?
N2 C3 C4 C5 -178.8(6) . . . . ?
C3 C4 C5 C6 -0.8(11) . . . . ?
C3 C4 C5 N4 179.6(7) . . . . ?
C2 C1 C6 C5 1.4(11) . . . . ?
C7 C1 C6 C5 -174.8(7) . . . . ?
C4 C5 C6 C1 0.2(11) . . . . ?
N4 C5 C6 C1 179.8(7) . . . . ?
C6 C1 C7 O2 166.2(7) . . . . ?
C2 C1 C7 O2 -10.1(11) . . . . ?
C6 C1 C7 O1 -12.9(11) . . . . ?
C2 C1 C7 O1 170.8(7) . . . . ?
N2 C8 C9 N1 -0.3(11) . . . . ?
N4 C11 C12 N3 1.3(9) . . . . ?
C19 C14 C15 C16 -1.9(12) . . . . ?
C20 C14 C15 C16 -179.6(7) . . . . ?
C14 C15 C16 C17 4.2(12) . . . . ?
C14 C15 C16 N6 -175.7(7) . . . . ?
C15 C16 C17 C18 -3.2(12) . . . . ?
N6 C16 C17 C18 176.8(7) . . . . ?
C16 C17 C18 C19 -0.1(12) . . . . ?
C16 C17 C18 N8 179.1(7) . . . . ?
C17 C18 C19 C14 2.3(12) . . . . ?
N8 C18 C19 C14 -176.9(7) . . . . ?
C15 C14 C19 C18 -1.3(12) . . . . ?
C20 C14 C19 C18 176.4(7) . . . . ?
C15 C14 C20 O3 10.6(12) . . . . ?
C19 C14 C20 O3 -167.1(7) . . . . ?
C15 C14 C20 O4 -166.4(8) . . . . ?
C19 C14 C20 O4 15.9(11) . . . . ?
N6 C21 C22 N5 -0.5(10) . . . . ?
N8 C24 C25 N7 2.1(9) . . . . ?
N2 C10 N1 C9 0.2(10) . . . . ?
N2 C10 N1 Cd2 172.5(5) . . . 2_765 ?
C8 C9 N1 C10 0.1(10) . . . . ?
C8 C9 N1 Cd2 -171.0(6) . . . 2_765 ?
N1 C10 N2 C8 -0.4(10) . . . . ?
N1 C10 N2 C3 -179.8(7) . . . . ?
C9 C8 N2 C10 0.4(10) . . . . ?
C9 C8 N2 C3 179.8(7) . . . . ?
C2 C3 N2 C10 -168.3(7) . . . . ?
C4 C3 N2 C10 10.4(12) . . . . ?
C2 C3 N2 C8 12.5(12) . . . . ?
C4 C3 N2 C8 -168.9(8) . . . . ?
N4 C13 N3 C12 -1.2(9) . . . . ?
N4 C13 N3 Cd1 -164.4(5) . . . 1_655 ?
C11 C12 N3 C13 -0.1(9) . . . . ?
C11 C12 N3 Cd1 166.7(5) . . . 1_655 ?
N3 C13 N4 C11 2.0(9) . . . . ?
N3 C13 N4 C5 176.3(6) . . . . ?
C12 C11 N4 C13 -1.9(9) . . . . ?
C12 C11 N4 C5 -176.3(7) . . . . ?
C4 C5 N4 C13 -145.8(7) . . . . ?
C6 C5 N4 C13 34.7(11) . . . . ?
C4 C5 N4 C11 27.5(11) . . . . ?
C6 C5 N4 C11 -152.1(7) . . . . ?
N6 C23 N5 C22 1.0(9) . . . . ?
N6 C23 N5 Cd2 -163.0(5) . . . 2_756 ?
C21 C22 N5 C23 -0.3(9) . . . . ?
C21 C22 N5 Cd2 166.5(5) . . . 2_756 ?
C22 C21 N6 C23 1.1(9) . . . . ?
C22 C21 N6 C16 178.5(7) . . . . ?
N5 C23 N6 C21 -1.3(9) . . . . ?
N5 C23 N6 C16 -178.6(7) . . . . ?
C17 C16 N6 C21 -128.8(8) . . . . ?
C15 C16 N6 C21 51.2(12) . . . . ?
C17 C16 N6 C23 48.1(12) . . . . ?
C15 C16 N6 C23 -132.0(8) . . . . ?
N8 C26 N7 C25 1.1(10) . . . . ?
N8 C26 N7 Cd2 175.6(5) . . . 2_656 ?
C24 C25 N7 C26 -1.9(9) . . . . ?
C24 C25 N7 Cd2 -177.5(5) . . . 2_656 ?
N7 C26 N8 C24 0.2(10) . . . . ?
N7 C26 N8 C18 -178.9(7) . . . . ?
C25 C24 N8 C26 -1.4(9) . . . . ?
C25 C24 N8 C18 177.8(7) . . . . ?
C19 C18 N8 C26 -162.0(8) . . . . ?
C17 C18 N8 C26 18.8(12) . . . . ?
C19 C18 N8 C24 19.0(11) . . . . ?
C17 C18 N8 C24 -160.1(7) . . . . ?
O2 C7 O1 Cd1 -6.7(8) . . . . ?
C1 C7 O1 Cd1 172.4(6) . . . . ?
N3 Cd1 O1 C7 -14.4(6) 1_455 . . . ?
O6 Cd1 O1 C7 -107.4(5) . . . . ?
O3 Cd1 O1 C7 171.3(5) . . . . ?
O10 Cd1 O1 C7 84.3(5) . . . . ?
O2 Cd1 O1 C7 3.5(4) . . . . ?
O4 Cd1 O1 C7 170.0(4) . . . . ?
O1 C7 O2 Cd1 7.0(9) . . . . ?
C1 C7 O2 Cd1 -172.0(6) . . . . ?
N3 Cd1 O2 C7 164.2(5) 1_455 . . . ?
O6 Cd1 O2 C7 71.7(5) . . . . ?
O3 Cd1 O2 C7 -19.8(6) . . . . ?
O10 Cd1 O2 C7 -102.8(5) . . . . ?
O1 Cd1 O2 C7 -3.6(5) . . . . ?
O4 Cd1 O2 C7 -128.4(9) . . . . ?
O4 C20 O3 Cd1 3.8(9) . . . . ?
C14 C20 O3 Cd1 -173.1(6) . . . . ?
N3 Cd1 O3 C20 5.7(7) 1_455 . . . ?
O6 Cd1 O3 C20 89.9(5) . . . . ?
O10 Cd1 O3 C20 -85.8(5) . . . . ?
O2 Cd1 O3 C20 -167.7(4) . . . . ?
O1 Cd1 O3 C20 179.2(5) . . . . ?
O4 Cd1 O3 C20 -2.0(5) . . . . ?
O3 C20 O4 Cd1 -3.5(8) . . . . ?
C14 C20 O4 Cd1 173.5(6) . . . . ?
N3 Cd1 O4 C20 -173.4(5) 1_455 . . . ?
O6 Cd1 O4 C20 -79.8(5) . . . . ?
O3 Cd1 O4 C20 2.0(4) . . . . ?
O10 Cd1 O4 C20 94.0(5) . . . . ?
O2 Cd1 O4 C20 119.7(10) . . . . ?
O1 Cd1 O4 C20 3.5(6) . . . . ?
N3 Cd1 O6 S1 -51.3(5) 1_455 . . . ?
O3 Cd1 O6 S1 165.9(5) . . . . ?
O10 Cd1 O6 S1 -172.6(7) . . . . ?
O2 Cd1 O6 S1 34.9(5) . . . . ?
O1 Cd1 O6 S1 85.6(5) . . . . ?
O4 Cd1 O6 S1 -141.0(5) . . . . ?
N1 Cd2 O7 S1 90.4(5) 2_765 . . . ?
N7 Cd2 O7 S1 -87.7(5) 2_656 . . . ?
N5 Cd2 O7 S1 -16.5(10) 2_756 . . . ?
O7 Cd2 O7 S1 -172.1(6) 2_766 . . . ?
O5 Cd2 O7 S1 0.3(4) . . . . ?
N1 Cd2 O7 Cd2 -97.5(2) 2_765 . . 2_766 ?
N7 Cd2 O7 Cd2 84.4(2) 2_656 . . 2_766 ?
N5 Cd2 O7 Cd2 155.6(6) 2_756 . . 2_766 ?
O7 Cd2 O7 Cd2 0.0 2_766 . . 2_766 ?
O5 Cd2 O7 Cd2 172.4(2) . . . 2_766 ?
Cd1 O6 S1 O9 94.5(5) . . . . ?
Cd1 O6 S1 O8 -28.8(6) . . . . ?
Cd1 O6 S1 O7 -148.3(4) . . . . ?
Cd2 O7 S1 O9 -22.8(4) 2_766 . . . ?
Cd2 O7 S1 O9 148.8(5) . . . . ?
Cd2 O7 S1 O8 99.3(4) 2_766 . . . ?
Cd2 O7 S1 O8 -89.1(5) . . . . ?
Cd2 O7 S1 O6 -141.0(3) 2_766 . . . ?
Cd2 O7 S1 O6 30.6(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.123

#====END

data_4
_database_code_depnum_ccdc_archive 'CCDC 727678'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H18 Cd N8 O4, (H2O)'
_chemical_formula_sum            'C26 H20 Cd N8 O5'
_chemical_formula_weight         636.88

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   ' C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.732(3)
_cell_length_b                   8.3330(8)
_cell_length_c                   17.4514(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.845(2)
_cell_angle_gamma                90.00
_cell_volume                     4757.5(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5906
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      28.22

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2544
_exptl_absorpt_coefficient_mu    0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6408
_exptl_absorpt_correction_T_max  0.9620
_exptl_absorpt_process_details   'sadabs, bruker(2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12344
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.49
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4664
_reflns_number_gt                4278
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.0448P)²+4.9657P] 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         4664
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.1061
_refine_ls_wR_factor_gt          0.1033
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_restrained_S_all      1.141
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.116670(7) 0.55461(3) 0.683820(13) 0.02330(11) Uani 1 1 d . . .
C1 C -0.01237(10) 0.1396(4) 0.38082(18) 0.0235(7) Uani 1 1 d . . .
C2 C 0.01306(11) 0.1967(4) 0.43968(19) 0.0254(7) Uani 1 1 d . . .
H2 H 0.0070 0.2929 0.4638 0.030 Uiso 1 1 calc R . .
C3 C 0.04741(10) 0.1109(4) 0.46248(19) 0.0231(7) Uani 1 1 d . . .
C4 C 0.05661(11) -0.0323(4) 0.4276(2) 0.0256(8) Uani 1 1 d . . .
H4 H 0.0801 -0.0887 0.4423 0.031 Uiso 1 1 calc R . .
C5 C 0.03057(11) -0.0908(4) 0.3708(2) 0.0254(7) Uani 1 1 d . . .
C6 C -0.00399(11) -0.0068(4) 0.34706(19) 0.0258(7) Uani 1 1 d . . .
H6 H -0.0214 -0.0480 0.3088 0.031 Uiso 1 1 calc R . .
C7 C -0.04844(11) 0.2394(4) 0.3534(2) 0.0296(8) Uani 1 1 d . . .
C8 C 0.09919(11) 0.0741(4) 0.5696(2) 0.0277(8) Uani 1 1 d . . .
H8 H 0.1030 -0.0363 0.5664 0.033 Uiso 1 1 calc R . .
C9 C 0.11761(11) 0.1753(4) 0.6199(2) 0.0313(8) Uani 1 1 d . . .
H9 H 0.1366 0.1449 0.6579 0.038 Uiso 1 1 calc R . .
C10 C 0.07793(11) 0.3194(4) 0.5487(2) 0.0270(8) Uani 1 1 d . . .
H10 H 0.0639 0.4065 0.5273 0.032 Uiso 1 1 calc R . .
C11 C 0.02168(15) -0.3826(6) 0.3451(3) 0.0528(13) Uani 1 1 d . . .
H11 H -0.0020 -0.4011 0.3719 0.063 Uiso 1 1 calc R . .
C12 C 0.04399(16) -0.4928(6) 0.3071(3) 0.0524(13) Uani 1 1 d . . .
H12 H 0.0381 -0.6019 0.3043 0.063 Uiso 1 1 calc R . .
C13 C 0.07389(12) -0.2696(5) 0.2936(2) 0.0358(9) Uani 1 1 d . . .
H13 H 0.0926 -0.1913 0.2802 0.043 Uiso 1 1 calc R . .
C14 C 0.23188(11) 0.5546(4) 1.0880(2) 0.0269(8) Uani 1 1 d . . .
C15 C 0.26578(12) 0.4669(4) 1.0677(2) 0.0294(8) Uani 1 1 d . . .
H15 H 0.2834 0.4252 1.1055 0.035 Uiso 1 1 calc R . .
C16 C 0.27345(11) 0.4414(4) 0.9914(2) 0.0255(8) Uani 1 1 d . . .
C17 C 0.24803(11) 0.5052(5) 0.9340(2) 0.0277(8) Uani 1 1 d . . .
H17 H 0.2538 0.4911 0.8826 0.033 Uiso 1 1 calc R . .
C18 C 0.21370(11) 0.5909(4) 0.9552(2) 0.0253(7) Uani 1 1 d . . .
C19 C 0.20574(11) 0.6145(4) 1.03185(19) 0.0256(7) Uani 1 1 d . . .
H19 H 0.1826 0.6712 1.0454 0.031 Uiso 1 1 calc R . .
C20 C 0.33556(11) 0.2799(4) 1.0250(2) 0.0301(8) Uani 1 1 d . . .
H20 H 0.3360 0.2930 1.0780 0.036 Uiso 1 1 calc R . .
C21 C 0.36175(11) 0.1925(4) 0.9841(2) 0.0293(8) Uani 1 1 d . . .
H21 H 0.3838 0.1349 1.0048 0.035 Uiso 1 1 calc R . .
C22 C 0.31872(11) 0.2939(4) 0.9026(2) 0.0285(8) Uani 1 1 d . . .
H22 H 0.3049 0.3205 0.8570 0.034 Uiso 1 1 calc R . .
C23 C 0.13538(12) 0.7711(5) 0.8381(2) 0.0364(9) Uani 1 1 d . . .
H23 H 0.1136 0.8400 0.8268 0.044 Uiso 1 1 calc R . .
C24 C 0.15667(12) 0.7658(5) 0.9057(2) 0.0364(9) Uani 1 1 d . . .
H24 H 0.1524 0.8286 0.9488 0.044 Uiso 1 1 calc R . .
C25 C 0.18076(12) 0.5890(5) 0.8264(2) 0.0303(8) Uani 1 1 d . . .
H25 H 0.1967 0.5076 0.8064 0.036 Uiso 1 1 calc R . .
C26 C 0.22308(13) 0.5791(4) 1.1719(2) 0.0310(8) Uani 1 1 d . . .
N1 N 0.10442(9) 0.3296(4) 0.60717(17) 0.0283(7) Uani 1 1 d . . .
N2 N 0.07371(8) 0.1667(3) 0.52381(15) 0.0234(6) Uani 1 1 d . . .
N3 N 0.07636(11) -0.4205(4) 0.27362(18) 0.0349(8) Uani 1 1 d . . .
N4 N 0.04084(9) -0.2413(4) 0.33612(17) 0.0286(7) Uani 1 1 d . . .
N5 N 0.15065(9) 0.6597(4) 0.78855(17) 0.0308(7) Uani 1 1 d . . .
N6 N 0.18583(9) 0.6488(4) 0.89782(16) 0.0262(6) Uani 1 1 d . . .
N7 N 0.35118(9) 0.2009(4) 0.90747(16) 0.0264(6) Uani 1 1 d . . .
N8 N 0.30800(9) 0.3460(4) 0.97255(16) 0.0261(6) Uani 1 1 d . . .
O1 O -0.05618(8) 0.3627(3) 0.39161(18) 0.0419(7) Uani 1 1 d . . .
O2 O -0.06850(8) 0.1963(4) 0.29577(16) 0.0423(7) Uani 1 1 d . . .
O3 O 0.18649(8) 0.6150(4) 1.18675(14) 0.0375(6) Uani 1 1 d . . .
O4 O 0.25151(9) 0.5629(4) 1.22024(16) 0.0452(8) Uani 1 1 d . . .
O5 O 0.17457(10) 0.8694(4) 0.28382(18) 0.0538(8) 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 N5 2.283(3) . ?
Cd1 N7 2.289(3) 4_556 ?
Cd1 N1 2.331(3) . ?
Cd1 N3 2.362(3) 6_556 ?
Cd1 O1 2.441(3) 5_566 ?
C1 C6 1.385(5) . ?
C1 C2 1.385(5) . ?
C1 C7 1.510(5) . ?
C2 C3 1.380(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.377(5) . ?
C3 N2 1.429(4) . ?
C4 C5 1.376(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(5) . ?
C5 N4 1.437(4) . ?
C6 H6 0.9300 . ?
C7 O2 1.237(5) . ?
C7 O1 1.255(5) . ?
C8 C9 1.346(5) . ?
C8 N2 1.373(4) . ?
C8 H8 0.9300 . ?
C9 N1 1.372(5) . ?
C9 H9 0.9300 . ?
C10 N1 1.320(4) . ?
C10 N2 1.351(4) . ?
C10 H10 0.9300 . ?
C11 N4 1.345(5) . ?
C11 C12 1.360(6) . ?
C11 H11 0.9300 . ?
C12 N3 1.367(6) . ?
C12 H12 0.9300 . ?
C13 N3 1.307(5) . ?
C13 N4 1.352(5) . ?
C13 H13 0.9300 . ?
C14 C19 1.374(5) . ?
C14 C15 1.384(5) . ?
C14 C26 1.516(5) . ?
C15 C16 1.379(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.387(5) . ?
C16 N8 1.430(4) . ?
C17 C18 1.391(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.385(5) . ?
C18 N6 1.417(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.347(5) . ?
C20 N8 1.379(4) . ?
C20 H20 0.9300 . ?
C21 N7 1.372(4) . ?
C21 H21 0.9300 . ?
C22 N7 1.316(5) . ?
C22 N8 1.352(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.351(5) . ?
C23 N5 1.374(5) . ?
C23 H23 0.9300 . ?
C24 N6 1.374(5) . ?
C24 H24 0.9300 . ?
C25 N5 1.308(5) . ?
C25 N6 1.348(4) . ?
C25 H25 0.9300 . ?
C26 O4 1.242(5) . ?
C26 O3 1.269(5) . ?
N3 Cd1 2.362(3) 6 ?
N7 Cd1 2.289(3) 4_546 ?
O1 Cd1 2.441(3) 5_566 ?
O2 Cd1 2.638(3) 5_566 ?

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
N5 Cd1 N7 97.46(11) . 4_556 ?
N5 Cd1 N1 146.96(11) . . ?
N7 Cd1 N1 95.94(10) 4_556 . ?
N5 Cd1 N3 85.32(12) . 6_556 ?
N7 Cd1 N3 173.18(11) 4_556 6_556 ?
N1 Cd1 N3 84.87(11) . 6_556 ?
N5 Cd1 O1 133.56(10) . 5_566 ?
N7 Cd1 O1 81.81(10) 4_556 5_566 ?
N1 Cd1 O1 78.23(10) . 5_566 ?
N3 Cd1 O1 91.76(11) 6_556 5_566 ?
N5 Cd1 O2 82.42(10) . 5_566 ?
N7 Cd1 O2 88.00(10) 4_556 5_566 ?
N1 Cd1 O2 128.18(9) . 5_566 ?
N3 Cd1 O2 86.20(10) 6_556 5_566 ?
O1 Cd1 O2 51.16(9) 5_566 5_566 ?
N5 Cd1 O3 78.13(10) . 6_565 ?
N7 Cd1 O3 83.31(9) 4_556 6_565 ?
N1 Cd1 O3 73.63(9) . 6_565 ?
N3 Cd1 O3 103.39(10) 6_556 6_565 ?
O1 Cd1 O3 146.46(9) 5_566 6_565 ?
O2 Cd1 O3 157.42(9) 5_566 6_565 ?
C6 C1 C2 119.7(3) . . ?
C6 C1 C7 120.9(3) . . ?
C2 C1 C7 119.4(3) . . ?
C3 C2 C1 120.0(3) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 N2 118.5(3) . . ?
C2 C3 N2 120.8(3) . . ?
C5 C4 C3 119.1(3) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 121.2(3) . . ?
C4 C5 N4 117.7(3) . . ?
C6 C5 N4 121.1(3) . . ?
C5 C6 C1 119.3(3) . . ?
C5 C6 H6 120.3 . . ?
C1 C6 H6 120.3 . . ?
O2 C7 O1 124.0(4) . . ?
O2 C7 C1 119.1(3) . . ?
O1 C7 C1 116.9(3) . . ?
C9 C8 N2 106.2(3) . . ?
C9 C8 H8 126.9 . . ?
N2 C8 H8 126.9 . . ?
C8 C9 N1 110.4(3) . . ?
C8 C9 H9 124.8 . . ?
N1 C9 H9 124.8 . . ?
N1 C10 N2 111.5(3) . . ?
N1 C10 H10 124.2 . . ?
N2 C10 H10 124.2 . . ?
N4 C11 C12 105.9(4) . . ?
N4 C11 H11 127.0 . . ?
C12 C11 H11 127.0 . . ?
C11 C12 N3 110.3(4) . . ?
C11 C12 H12 124.9 . . ?
N3 C12 H12 124.9 . . ?
N3 C13 N4 111.8(4) . . ?
N3 C13 H13 124.1 . . ?
N4 C13 H13 124.1 . . ?
C19 C14 C15 119.7(3) . . ?
C19 C14 C26 120.5(3) . . ?
C15 C14 C26 119.8(3) . . ?
C16 C15 C14 120.1(3) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 121.0(3) . . ?
C15 C16 N8 118.5(3) . . ?
C17 C16 N8 120.5(3) . . ?
C16 C17 C18 118.4(3) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
C19 C18 C17 120.6(3) . . ?
C19 C18 N6 119.8(3) . . ?
C17 C18 N6 119.6(3) . . ?
C14 C19 C18 120.3(3) . . ?
C14 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 N8 106.1(3) . . ?
C21 C20 H20 126.9 . . ?
N8 C20 H20 126.9 . . ?
C20 C21 N7 110.1(3) . . ?
C20 C21 H21 124.9 . . ?
N7 C21 H21 124.9 . . ?
N7 C22 N8 111.3(3) . . ?
N7 C22 H22 124.3 . . ?
N8 C22 H22 124.3 . . ?
C24 C23 N5 109.8(3) . . ?
C24 C23 H23 125.1 . . ?
N5 C23 H23 125.1 . . ?
C23 C24 N6 106.1(3) . . ?
C23 C24 H24 127.0 . . ?
N6 C24 H24 127.0 . . ?
N5 C25 N6 111.6(3) . . ?
N5 C25 H25 124.2 . . ?
N6 C25 H25 124.2 . . ?
O4 C26 O3 125.4(4) . . ?
O4 C26 C14 118.7(4) . . ?
O3 C26 C14 116.0(3) . . ?
C10 N1 C9 105.1(3) . . ?
C10 N1 Cd1 126.3(2) . . ?
C9 N1 Cd1 127.9(2) . . ?
C10 N2 C8 106.8(3) . . ?
C10 N2 C3 126.9(3) . . ?
C8 N2 C3 126.3(3) . . ?
C13 N3 C12 104.8(3) . . ?
C13 N3 Cd1 132.2(3) . 6 ?
C12 N3 Cd1 122.2(3) . 6 ?
C11 N4 C13 107.2(3) . . ?
C11 N4 C5 126.7(3) . . ?
C13 N4 C5 125.8(3) . . ?
C25 N5 C23 105.7(3) . . ?
C25 N5 Cd1 124.8(3) . . ?
C23 N5 Cd1 125.8(2) . . ?
C25 N6 C24 106.8(3) . . ?
C25 N6 C18 125.8(3) . . ?
C24 N6 C18 127.2(3) . . ?
C22 N7 C21 105.7(3) . . ?
C22 N7 Cd1 131.1(2) . 4_546 ?
C21 N7 Cd1 123.0(2) . 4_546 ?
C22 N8 C20 106.7(3) . . ?
C22 N8 C16 128.1(3) . . ?
C20 N8 C16 125.1(3) . . ?
C7 O1 Cd1 96.8(2) . 5_566 ?
C7 O2 Cd1 88.0(2) . 5_566 ?

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
C6 C1 C2 C3 2.4(5) . . . . ?
C7 C1 C2 C3 -176.4(3) . . . . ?
C1 C2 C3 C4 -0.5(5) . . . . ?
C1 C2 C3 N2 -179.1(3) . . . . ?
C2 C3 C4 C5 -1.5(6) . . . . ?
N2 C3 C4 C5 177.2(3) . . . . ?
C3 C4 C5 C6 1.5(6) . . . . ?
C3 C4 C5 N4 -179.4(3) . . . . ?
C4 C5 C6 C1 0.4(6) . . . . ?
N4 C5 C6 C1 -178.6(3) . . . . ?
C2 C1 C6 C5 -2.4(5) . . . . ?
C7 C1 C6 C5 176.5(3) . . . . ?
C6 C1 C7 O2 -6.4(5) . . . . ?
C2 C1 C7 O2 172.5(3) . . . . ?
C6 C1 C7 O1 173.4(3) . . . . ?
C2 C1 C7 O1 -7.7(5) . . . . ?
N2 C8 C9 N1 0.0(4) . . . . ?
N4 C11 C12 N3 -1.0(6) . . . . ?
C19 C14 C15 C16 0.7(6) . . . . ?
C26 C14 C15 C16 178.6(3) . . . . ?
C14 C15 C16 C17 1.3(6) . . . . ?
C14 C15 C16 N8 -178.0(3) . . . . ?
C15 C16 C17 C18 -2.3(6) . . . . ?
N8 C16 C17 C18 177.0(3) . . . . ?
C16 C17 C18 C19 1.4(6) . . . . ?
C16 C17 C18 N6 -176.1(3) . . . . ?
C15 C14 C19 C18 -1.6(6) . . . . ?
C26 C14 C19 C18 -179.5(3) . . . . ?
C17 C18 C19 C14 0.5(6) . . . . ?
N6 C18 C19 C14 178.0(3) . . . . ?
N8 C20 C21 N7 -0.5(4) . . . . ?
N5 C23 C24 N6 0.1(5) . . . . ?
C19 C14 C26 O4 -161.1(4) . . . . ?
C15 C14 C26 O4 21.0(5) . . . . ?
C19 C14 C26 O3 18.9(5) . . . . ?
C15 C14 C26 O3 -159.0(4) . . . . ?
N2 C10 N1 C9 0.0(4) . . . . ?
N2 C10 N1 Cd1 -170.5(2) . . . . ?
C8 C9 N1 C10 0.0(4) . . . . ?
C8 C9 N1 Cd1 170.3(3) . . . . ?
N5 Cd1 N1 C10 175.4(3) . . . . ?
N7 Cd1 N1 C10 -71.1(3) 4_556 . . . ?
N3 Cd1 N1 C10 102.1(3) 6_556 . . . ?
O1 Cd1 N1 C10 9.2(3) 5_566 . . . ?
O2 Cd1 N1 C10 21.0(4) 5_566 . . . ?
N5 Cd1 N1 C9 7.0(4) . . . . ?
N7 Cd1 N1 C9 120.5(3) 4_556 . . . ?
N3 Cd1 N1 C9 -66.3(3) 6_556 . . . ?
O1 Cd1 N1 C9 -159.1(3) 5_566 . . . ?
O2 Cd1 N1 C9 -147.3(3) 5_566 . . . ?
N1 C10 N2 C8 0.0(4) . . . . ?
N1 C10 N2 C3 179.2(3) . . . . ?
C9 C8 N2 C10 0.0(4) . . . . ?
C9 C8 N2 C3 -179.2(3) . . . . ?
C4 C3 N2 C10 157.8(4) . . . . ?
C2 C3 N2 C10 -23.6(5) . . . . ?
C4 C3 N2 C8 -23.3(5) . . . . ?
C2 C3 N2 C8 155.4(4) . . . . ?
N4 C13 N3 C12 -1.9(5) . . . . ?
N4 C13 N3 Cd1 167.5(3) . . . 6 ?
C11 C12 N3 C13 1.8(6) . . . . ?
C11 C12 N3 Cd1 -168.9(4) . . . 6 ?
C12 C11 N4 C13 -0.2(6) . . . . ?
C12 C11 N4 C5 -174.9(4) . . . . ?
N3 C13 N4 C11 1.4(5) . . . . ?
N3 C13 N4 C5 176.2(3) . . . . ?
C4 C5 N4 C11 108.7(5) . . . . ?
C6 C5 N4 C11 -72.2(6) . . . . ?
C4 C5 N4 C13 -65.0(5) . . . . ?
C6 C5 N4 C13 114.0(4) . . . . ?
N6 C25 N5 C23 0.0(5) . . . . ?
N6 C25 N5 Cd1 -159.3(2) . . . . ?
C24 C23 N5 C25 -0.1(5) . . . . ?
C24 C23 N5 Cd1 158.9(3) . . . . ?
N7 Cd1 N5 C25 -101.4(3) 4_556 . . . ?
N1 Cd1 N5 C25 11.7(4) . . . . ?
N3 Cd1 N5 C25 84.9(3) 6_556 . . . ?
O1 Cd1 N5 C25 172.8(3) 5_566 . . . ?
O2 Cd1 N5 C25 171.6(3) 5_566 . . . ?
N7 Cd1 N5 C23 103.4(3) 4_556 . . . ?
N1 Cd1 N5 C23 -143.4(3) . . . . ?
N3 Cd1 N5 C23 -70.3(3) 6_556 . . . ?
O1 Cd1 N5 C23 17.7(4) 5_566 . . . ?
O2 Cd1 N5 C23 16.5(3) 5_566 . . . ?
N5 C25 N6 C24 0.1(5) . . . . ?
N5 C25 N6 C18 175.1(3) . . . . ?
C23 C24 N6 C25 -0.2(5) . . . . ?
C23 C24 N6 C18 -175.1(4) . . . . ?
C19 C18 N6 C25 -154.2(4) . . . . ?
C17 C18 N6 C25 23.3(6) . . . . ?
C19 C18 N6 C24 19.8(6) . . . . ?
C17 C18 N6 C24 -162.7(4) . . . . ?
N8 C22 N7 C21 0.1(4) . . . . ?
N8 C22 N7 Cd1 174.3(2) . . . 4_546 ?
C20 C21 N7 C22 0.2(4) . . . . ?
C20 C21 N7 Cd1 -174.6(2) . . . 4_546 ?
N7 C22 N8 C20 -0.4(4) . . . . ?
N7 C22 N8 C16 -176.4(3) . . . . ?
C21 C20 N8 C22 0.6(4) . . . . ?
C21 C20 N8 C16 176.6(3) . . . . ?
C15 C16 N8 C22 173.1(4) . . . . ?
C17 C16 N8 C22 -6.1(6) . . . . ?
C15 C16 N8 C20 -2.1(5) . . . . ?
C17 C16 N8 C20 178.6(4) . . . . ?
O2 C7 O1 Cd1 1.6(4) . . . 5_566 ?
C1 C7 O1 Cd1 -178.2(3) . . . 5_566 ?
O1 C7 O2 Cd1 -1.4(4) . . . 5_566 ?
C1 C7 O2 Cd1 178.3(3) . . . 5_566 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.922
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.098

#====END


