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

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'ProfD Daofeng Sun'
_publ_contact_author_email       DFSUN@SDU.EDU.CN

_publ_section_title              
;
Synthesis, Crystal Structures and Properties of Three
Metal-Organic Supramolecular Architectures Based on Mixed Organic
Ligands
;
loop_
_publ_author_name
'Daofeng Sun'
'Wentao Ai'
'Haiyan He'
'Jing Li'
'Longjie Liu'
;
Qianjin Liu
;
'Xiaoli Lv'

# Attachment '1.cif'

data_071207e
_database_code_depnum_ccdc_archive 'CCDC 682754'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H19 Co N2 O11.50'
_chemical_formula_weight         506.28

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'
Co Co 0.3494 0.9721 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   5.1928(5)
_cell_length_b                   12.7800(14)
_cell_length_c                   15.3165(15)
_cell_angle_alpha                82.143(6)
_cell_angle_beta                 80.888(6)
_cell_angle_gamma                87.501(6)
_cell_volume                     993.96(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             520
_exptl_absorpt_coefficient_mu    0.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7670
_exptl_absorpt_correction_T_max  0.9124
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9571
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.24
_diffrn_reflns_theta_max         28.27
_reflns_number_total             4783
_reflns_number_gt                3967
_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)+(0.0464P)²+0.8493P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4783
_refine_ls_number_parameters     330
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.1121
_refine_ls_wR_factor_gt          0.1040
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.103
_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
Co1 Co 0.58072(6) 0.24072(3) 0.51573(2) 0.02359(11) Uani 1 1 d . . .
O1 O 0.3291(3) 0.15205(14) 0.46090(12) 0.0294(4) Uani 1 1 d . . .
O2 O 0.3032(4) 0.06181(15) 0.34776(13) 0.0362(4) Uani 1 1 d . . .
O7 O 0.3625(3) 0.37372(14) 0.47534(12) 0.0300(4) Uani 1 1 d . . .
O8 O 0.3209(4) 0.49941(15) 0.36328(14) 0.0411(5) Uani 1 1 d . . .
O5A O 0.4640(11) 0.5191(3) 0.1915(3) 0.0525(16) Uani 0.496(7) 1 d P A 1
O5B O 0.8147(13) 0.5020(4) 0.1763(3) 0.068(2) Uani 0.504(7) 1 d P A 2
O6 O 0.6099(5) 0.40546(19) 0.09433(15) 0.0542(6) Uani 1 1 d . . .
O3 O 1.0485(4) 0.2826(2) 0.16961(16) 0.0601(7) Uani 1 1 d . . .
O4 O 0.8776(5) 0.14678(19) 0.12362(16) 0.0543(6) Uani 1 1 d . . .
O9 O 0.7298(3) 0.26673(13) 0.37280(11) 0.0228(3) Uani 1 1 d . . .
O10 O 0.8212(3) 0.11026(15) 0.52434(14) 0.0351(4) Uani 1 1 d . . .
O11 O 0.8449(4) 0.33958(16) 0.54459(15) 0.0374(5) Uani 1 1 d . . .
O12 O 0.0775(15) 0.5033(5) 0.0541(4) 0.074(3) Uani 0.481(10) 1 d PD . .
N1 N 0.3384(4) 0.21602(17) 0.64078(14) 0.0282(5) Uani 1 1 d . . .
N2 N -0.7256(5) 0.1514(2) 0.99463(17) 0.0452(6) Uani 1 1 d . . .
C1 C 0.4057(5) 0.12739(19) 0.38280(17) 0.0256(5) Uani 1 1 d . . .
C2 C 0.6519(5) 0.18185(18) 0.32977(16) 0.0233(5) Uani 1 1 d . . .
H2 H 0.7946 0.1292 0.3254 0.028 Uiso 1 1 calc R . .
C3 C 0.6164(5) 0.23056(19) 0.23532(16) 0.0248(5) Uani 1 1 d . A .
H3 H 0.4784 0.1948 0.2148 0.030 Uiso 1 1 calc R . .
C4 C 0.8717(5) 0.2232(2) 0.17214(17) 0.0309(6) Uani 1 1 d . . .
C5 C 0.4223(5) 0.41697(19) 0.39613(17) 0.0268(5) Uani 1 1 d . . .
C6 C 0.6338(5) 0.36681(18) 0.33295(16) 0.0240(5) Uani 1 1 d . A .
H6 H 0.7795 0.4153 0.3151 0.029 Uiso 1 1 calc R . .
C7 C 0.5302(7) 0.3443(2) 0.24909(18) 0.0382(7) Uani 1 1 d . . .
H7 H 0.3440 0.3355 0.2718 0.046 Uiso 1 1 calc R A 1
C8A C 0.5214(15) 0.4207(5) 0.1733(4) 0.0354(14) Uani 0.496(7) 1 d P A 1
C8B C 0.6887(17) 0.4287(5) 0.1684(4) 0.0376(15) Uani 0.504(7) 1 d P A 2
C9 C 0.2203(5) 0.1237(2) 0.66611(18) 0.0338(6) Uani 1 1 d . . .
H9 H 0.2781 0.0675 0.6348 0.041 Uiso 1 1 calc R . .
C10 C 0.0166(6) 0.1068(2) 0.73638(19) 0.0359(6) Uani 1 1 d . . .
H10 H -0.0587 0.0408 0.7515 0.043 Uiso 1 1 calc R . .
C11 C -0.0737(5) 0.1893(2) 0.78384(17) 0.0294(5) Uani 1 1 d . . .
C12 C 0.0521(6) 0.2844(2) 0.7595(2) 0.0413(7) Uani 1 1 d . . .
H12 H 0.0002 0.3415 0.7904 0.050 Uiso 1 1 calc R . .
C13 C 0.2563(6) 0.2943(2) 0.6887(2) 0.0406(7) Uani 1 1 d . . .
H13 H 0.3402 0.3586 0.6739 0.049 Uiso 1 1 calc R . .
C14 C -0.6747(6) 0.0823(3) 0.9357(2) 0.0462(8) Uani 1 1 d . . .
H14 H -0.7843 0.0254 0.9413 0.055 Uiso 1 1 calc R . .
C15 C -0.4667(6) 0.0917(2) 0.8670(2) 0.0406(7) Uani 1 1 d . . .
H15 H -0.4382 0.0418 0.8274 0.049 Uiso 1 1 calc R . .
C16 C -0.3005(5) 0.1760(2) 0.85731(17) 0.0320(6) Uani 1 1 d . . .
C17 C -0.3542(7) 0.2472(3) 0.9189(2) 0.0505(9) Uani 1 1 d . . .
H17 H -0.2483 0.3049 0.9155 0.061 Uiso 1 1 calc R . .
C18 C -0.5681(7) 0.2313(3) 0.9858(2) 0.0546(9) Uani 1 1 d . . .
H18 H -0.6017 0.2797 1.0266 0.066 Uiso 1 1 calc R . .
H1 H 0.9967 0.3519 0.5195 0.032(8) Uiso 1 1 d R . .
H4 H 0.7949 0.0529 0.5591 0.035(8) Uiso 1 1 d R . .
H8 H 0.9798 0.1184 0.5025 0.069(13) Uiso 1 1 d R . .
H5 H 1.0147 0.1522 0.0774 0.104(18) Uiso 1 1 d R . .
H11 H 0.8133 0.4001 0.5677 0.057(11) Uiso 1 1 d R . .
H12A H 0.09(2) 0.478(8) 0.004(4) 0.12(4) Uiso 0.481(10) 1 d PD . .
H12B H 0.10(2) 0.443(5) 0.085(6) 0.12(4) Uiso 0.481(10) 1 d PD . .


_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
Co1 O11 2.0417(19) . ?
Co1 O10 2.0413(19) . ?
Co1 O7 2.0790(18) . ?
Co1 O1 2.1057(18) . ?
Co1 N1 2.111(2) . ?
Co1 O9 2.1883(17) . ?
O1 C1 1.277(3) . ?
O2 C1 1.235(3) . ?
O7 C5 1.260(3) . ?
O8 C5 1.237(3) . ?
O5A C8A 1.336(7) . ?
O5B C8B 1.196(8) . ?
O6 C8A 1.262(6) . ?
O6 C8B 1.338(7) . ?
O3 C4 1.209(3) . ?
O4 C4 1.302(3) . ?
O4 H5 0.9188 . ?
O9 C6 1.444(3) . ?
O9 C2 1.447(3) . ?
O10 H4 0.8472 . ?
O10 H8 0.8438 . ?
O11 H1 0.8323 . ?
O11 H11 0.8926 . ?
O12 H12A 0.86(2) . ?
O12 H12B 0.86(2) . ?
N1 C9 1.334(3) . ?
N1 C13 1.337(4) . ?
N2 C18 1.315(4) . ?
N2 C14 1.336(4) . ?
C1 C2 1.540(3) . ?
C2 C3 1.530(3) . ?
C2 H2 0.9800 . ?
C3 C4 1.520(3) . ?
C3 C7 1.534(4) . ?
C3 H3 0.9800 . ?
C5 C6 1.525(3) . ?
C6 C7 1.535(4) . ?
C6 H6 0.9800 . ?
C7 C8A 1.416(7) . ?
C7 C8B 1.661(7) . ?
C7 H7 0.9800 . ?
C9 C10 1.386(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.385(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.383(4) . ?
C11 C16 1.493(3) . ?
C12 C13 1.387(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.381(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.388(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.387(4) . ?
C17 C18 1.388(4) . ?
C17 H17 0.9300 . ?
C18 H18 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
O11 Co1 O10 94.52(8) . . ?
O11 Co1 O7 88.09(8) . . ?
O10 Co1 O7 166.69(8) . . ?
O11 Co1 O1 169.15(8) . . ?
O10 Co1 O1 87.89(8) . . ?
O7 Co1 O1 87.22(8) . . ?
O11 Co1 N1 99.70(8) . . ?
O10 Co1 N1 100.80(8) . . ?
O7 Co1 N1 91.59(8) . . ?
O1 Co1 N1 90.20(8) . . ?
O11 Co1 O9 92.61(7) . . ?
O10 Co1 O9 87.77(7) . . ?
O7 Co1 O9 79.06(7) . . ?
O1 Co1 O9 76.90(6) . . ?
N1 Co1 O9 164.32(8) . . ?
C1 O1 Co1 117.86(15) . . ?
C5 O7 Co1 117.09(16) . . ?
C8A O6 C8B 38.9(3) . . ?
C4 O4 H5 112.1 . . ?
C6 O9 C2 110.05(18) . . ?
C6 O9 Co1 110.36(13) . . ?
C2 O9 Co1 109.97(13) . . ?
Co1 O10 H4 127.8 . . ?
Co1 O10 H8 117.1 . . ?
H4 O10 H8 112.7 . . ?
Co1 O11 H1 129.4 . . ?
Co1 O11 H11 127.9 . . ?
H1 O11 H11 97.5 . . ?
H12A O12 H12B 95(4) . . ?
C9 N1 C13 116.7(2) . . ?
C9 N1 Co1 119.12(18) . . ?
C13 N1 Co1 122.89(18) . . ?
C18 N2 C14 117.6(3) . . ?
O2 C1 O1 125.4(2) . . ?
O2 C1 C2 117.8(2) . . ?
O1 C1 C2 116.7(2) . . ?
O9 C2 C3 106.29(18) . . ?
O9 C2 C1 111.95(19) . . ?
C3 C2 C1 113.1(2) . . ?
O9 C2 H2 108.4 . . ?
C3 C2 H2 108.4 . . ?
C1 C2 H2 108.4 . . ?
C4 C3 C2 110.0(2) . . ?
C4 C3 C7 113.5(2) . . ?
C2 C3 C7 101.93(19) . . ?
C4 C3 H3 110.4 . . ?
C2 C3 H3 110.4 . . ?
C7 C3 H3 110.4 . . ?
O3 C4 O4 125.0(3) . . ?
O3 C4 C3 122.0(3) . . ?
O4 C4 C3 113.0(2) . . ?
O8 C5 O7 125.0(2) . . ?
O8 C5 C6 115.2(2) . . ?
O7 C5 C6 119.8(2) . . ?
O9 C6 C5 112.63(19) . . ?
O9 C6 C7 106.06(19) . . ?
C5 C6 C7 111.2(2) . . ?
O9 C6 H6 108.9 . . ?
C5 C6 H6 108.9 . . ?
C7 C6 H6 108.9 . . ?
C8A C7 C3 118.9(3) . . ?
C8A C7 C6 123.3(4) . . ?
C3 C7 C6 106.5(2) . . ?
C8A C7 C8B 31.6(3) . . ?
C3 C7 C8B 109.9(3) . . ?
C6 C7 C8B 103.5(3) . . ?
C8A C7 H7 101.2 . . ?
C3 C7 H7 101.2 . . ?
C6 C7 H7 101.2 . . ?
C8B C7 H7 132.1 . . ?
O6 C8A O5A 119.4(5) . . ?
O6 C8A C7 124.3(5) . . ?
O5A C8A C7 114.8(5) . . ?
O5B C8B O6 128.0(5) . . ?
O5B C8B C7 127.5(5) . . ?
O6 C8B C7 103.8(5) . . ?
N1 C9 C10 123.7(3) . . ?
N1 C9 H9 118.1 . . ?
C10 C9 H9 118.1 . . ?
C11 C10 C9 119.2(3) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C12 C11 C10 117.4(2) . . ?
C12 C11 C16 121.6(2) . . ?
C10 C11 C16 121.1(2) . . ?
C11 C12 C13 119.6(3) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
N1 C13 C12 123.2(3) . . ?
N1 C13 H13 118.4 . . ?
C12 C13 H13 118.4 . . ?
N2 C14 C15 122.9(3) . . ?
N2 C14 H14 118.5 . . ?
C15 C14 H14 118.5 . . ?
C14 C15 C16 119.6(3) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C17 C16 C15 117.1(2) . . ?
C17 C16 C11 121.6(3) . . ?
C15 C16 C11 121.3(2) . . ?
C16 C17 C18 119.2(3) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
N2 C18 C17 123.6(3) . . ?
N2 C18 H18 118.2 . . ?
C17 C18 H18 118.2 . . ?

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
O11 Co1 O1 C1 33.8(5) . . . . ?
O10 Co1 O1 C1 -69.34(19) . . . . ?
O7 Co1 O1 C1 98.28(19) . . . . ?
N1 Co1 O1 C1 -170.14(19) . . . . ?
O9 Co1 O1 C1 18.87(18) . . . . ?
O11 Co1 O7 C5 85.46(19) . . . . ?
O10 Co1 O7 C5 -16.2(4) . . . . ?
O1 Co1 O7 C5 -84.75(18) . . . . ?
N1 Co1 O7 C5 -174.88(19) . . . . ?
O9 Co1 O7 C5 -7.56(18) . . . . ?
O11 Co1 O9 C6 -78.24(14) . . . . ?
O10 Co1 O9 C6 -172.67(15) . . . . ?
O7 Co1 O9 C6 9.31(14) . . . . ?
O1 Co1 O9 C6 98.98(14) . . . . ?
N1 Co1 O9 C6 63.6(3) . . . . ?
O11 Co1 O9 C2 160.17(15) . . . . ?
O10 Co1 O9 C2 65.74(15) . . . . ?
O7 Co1 O9 C2 -112.28(15) . . . . ?
O1 Co1 O9 C2 -22.62(14) . . . . ?
N1 Co1 O9 C2 -58.0(3) . . . . ?
O11 Co1 N1 C9 -148.7(2) . . . . ?
O10 Co1 N1 C9 -52.1(2) . . . . ?
O7 Co1 N1 C9 123.0(2) . . . . ?
O1 Co1 N1 C9 35.8(2) . . . . ?
O9 Co1 N1 C9 70.1(4) . . . . ?
O11 Co1 N1 C13 44.6(2) . . . . ?
O10 Co1 N1 C13 141.2(2) . . . . ?
O7 Co1 N1 C13 -43.7(2) . . . . ?
O1 Co1 N1 C13 -130.9(2) . . . . ?
O9 Co1 N1 C13 -96.6(3) . . . . ?
Co1 O1 C1 O2 167.1(2) . . . . ?
Co1 O1 C1 C2 -10.8(3) . . . . ?
C6 O9 C2 C3 26.3(2) . . . . ?
Co1 O9 C2 C3 148.03(14) . . . . ?
C6 O9 C2 C1 -97.7(2) . . . . ?
Co1 O9 C2 C1 24.0(2) . . . . ?
O2 C1 C2 O9 171.9(2) . . . . ?
O1 C1 C2 O9 -10.0(3) . . . . ?
O2 C1 C2 C3 51.9(3) . . . . ?
O1 C1 C2 C3 -130.1(2) . . . . ?
O9 C2 C3 C4 90.2(2) . . . . ?
C1 C2 C3 C4 -146.5(2) . . . . ?
O9 C2 C3 C7 -30.5(2) . . . . ?
C1 C2 C3 C7 92.8(2) . . . . ?
C2 C3 C4 O3 -77.5(3) . . . . ?
C7 C3 C4 O3 36.0(4) . . . . ?
C2 C3 C4 O4 101.7(3) . . . . ?
C7 C3 C4 O4 -144.9(3) . . . . ?
Co1 O7 C5 O8 -176.1(2) . . . . ?
Co1 O7 C5 C6 4.2(3) . . . . ?
C2 O9 C6 C5 111.7(2) . . . . ?
Co1 O9 C6 C5 -9.9(2) . . . . ?
C2 O9 C6 C7 -10.2(2) . . . . ?
Co1 O9 C6 C7 -131.77(17) . . . . ?
O8 C5 C6 O9 -175.3(2) . . . . ?
O7 C5 C6 O9 4.4(3) . . . . ?
O8 C5 C6 C7 -56.4(3) . . . . ?
O7 C5 C6 C7 123.3(3) . . . . ?
C4 C3 C7 C8A 50.8(5) . . . . ?
C2 C3 C7 C8A 169.0(4) . . . . ?
C4 C3 C7 C6 -94.1(3) . . . . ?
C2 C3 C7 C6 24.1(3) . . . . ?
C4 C3 C7 C8B 17.4(4) . . . . ?
C2 C3 C7 C8B 135.6(3) . . . . ?
O9 C6 C7 C8A -152.6(4) . . . . ?
C5 C6 C7 C8A 84.7(5) . . . . ?
O9 C6 C7 C3 -9.6(3) . . . . ?
C5 C6 C7 C3 -132.4(2) . . . . ?
O9 C6 C7 C8B -125.5(3) . . . . ?
C5 C6 C7 C8B 111.7(3) . . . . ?
C8B O6 C8A O5A 85.7(9) . . . . ?
C8B O6 C8A C7 -79.6(8) . . . . ?
C3 C7 C8A O6 -9.0(9) . . . . ?
C6 C7 C8A O6 129.6(6) . . . . ?
C8B C7 C8A O6 72.1(8) . . . . ?
C3 C7 C8A O5A -175.0(5) . . . . ?
C6 C7 C8A O5A -36.3(8) . . . . ?
C8B C7 C8A O5A -93.9(9) . . . . ?
C8A O6 C8B O5B -125.3(12) . . . . ?
C8A O6 C8B C7 45.5(5) . . . . ?
C8A C7 C8B O5B 121.1(11) . . . . ?
C3 C7 C8B O5B -125.8(7) . . . . ?
C6 C7 C8B O5B -12.4(9) . . . . ?
C8A C7 C8B O6 -49.7(6) . . . . ?
C3 C7 C8B O6 63.3(5) . . . . ?
C6 C7 C8B O6 176.7(4) . . . . ?
C13 N1 C9 C10 2.0(4) . . . . ?
Co1 N1 C9 C10 -165.6(2) . . . . ?
N1 C9 C10 C11 0.2(5) . . . . ?
C9 C10 C11 C12 -1.9(4) . . . . ?
C9 C10 C11 C16 177.2(3) . . . . ?
C10 C11 C12 C13 1.3(5) . . . . ?
C16 C11 C12 C13 -177.7(3) . . . . ?
C9 N1 C13 C12 -2.5(5) . . . . ?
Co1 N1 C13 C12 164.5(3) . . . . ?
C11 C12 C13 N1 0.9(5) . . . . ?
C18 N2 C14 C15 -0.2(5) . . . . ?
N2 C14 C15 C16 0.0(5) . . . . ?
C14 C15 C16 C17 0.2(5) . . . . ?
C14 C15 C16 C11 -179.9(3) . . . . ?
C12 C11 C16 C17 -16.8(5) . . . . ?
C10 C11 C16 C17 164.2(3) . . . . ?
C12 C11 C16 C15 163.3(3) . . . . ?
C10 C11 C16 C15 -15.7(4) . . . . ?
C15 C16 C17 C18 -0.3(5) . . . . ?
C11 C16 C17 C18 179.9(3) . . . . ?
C14 N2 C18 C17 0.2(6) . . . . ?
C16 C17 C18 N2 0.1(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        28.27
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.073

# Attachment '2.cif'

data_070923b
_database_code_depnum_ccdc_archive 'CCDC 682755'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H16 N2 O10 Zn'
_chemical_formula_weight         509.72

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   13.1282(3)
_cell_length_b                   8.5385(2)
_cell_length_c                   17.7763(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.9390(10)
_cell_angle_gamma                90.00
_cell_volume                     1991.50(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1040
_exptl_absorpt_coefficient_mu    1.298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6967
_exptl_absorpt_correction_T_max  0.7813
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24533
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0148
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         27.50
_reflns_number_total             4444
_reflns_number_gt                3829
_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)+(0.0792P)²+1.1157P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4444
_refine_ls_number_parameters     306
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.1236
_refine_ls_wR_factor_gt          0.1182
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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
Zn Zn 0.371219(19) 0.75494(3) 0.184658(14) 0.03076(12) Uani 1 1 d . . .
O1 O 0.27477(12) 0.83309(19) 0.26127(9) 0.0354(4) Uani 1 1 d . . .
O2 O 0.22267(12) 1.02527(19) 0.33705(9) 0.0336(3) Uani 1 1 d . . .
O3 O 0.5857(2) 1.2330(2) 0.30247(16) 0.0719(8) Uani 1 1 d . . .
O4 O 0.48847(16) 1.3627(2) 0.38409(13) 0.0506(5) Uani 1 1 d . . .
O5 O 0.65454(18) 0.8485(3) 0.44458(14) 0.0532(6) Uani 1 1 d . . .
O6 O 0.61199(14) 1.0914(2) 0.46802(10) 0.0454(4) Uani 1 1 d . . .
O7 O 0.45433(14) 0.63755(18) 0.26140(10) 0.0422(4) Uani 1 1 d . . .
O8 O 0.57475(16) 0.63502(19) 0.35218(12) 0.0523(5) Uani 1 1 d . . .
O9 O 0.46500(11) 0.95494(16) 0.24655(8) 0.0264(3) Uani 1 1 d . . .
O10 O 0.7254(4) 0.4380(10) 0.2333(4) 0.220(3) Uani 1 1 d . . .
N1 N 0.30817(15) 0.8854(2) 0.09982(10) 0.0347(4) Uani 1 1 d . . .
N2 N 0.47211(15) 0.7019(3) 0.10233(12) 0.0389(5) Uani 1 1 d . . .
C1 C 0.28731(15) 0.9625(2) 0.29589(11) 0.0263(4) Uani 1 1 d . . .
C2 C 0.39002(16) 1.0507(2) 0.28438(11) 0.0262(4) Uani 1 1 d . . .
H2A H 0.3761 1.1445 0.2540 0.031 Uiso 1 1 calc R . .
C3 C 0.44339(16) 1.1007(2) 0.35951(12) 0.0286(4) Uani 1 1 d . . .
H3A H 0.3939 1.1262 0.3977 0.034 Uiso 1 1 calc R . .
C4 C 0.5150(2) 1.2387(2) 0.34518(16) 0.0376(6) Uani 1 1 d . . .
C5 C 0.51851(18) 0.7049(3) 0.30368(13) 0.0345(5) Uani 1 1 d . . .
C6 C 0.53188(16) 0.8819(2) 0.30176(11) 0.0271(4) Uani 1 1 d . . .
H6A H 0.6028 0.9076 0.2915 0.033 Uiso 1 1 calc R . .
C7 C 0.50318(16) 0.9520(2) 0.37981(11) 0.0270(4) Uani 1 1 d . . .
H7A H 0.4561 0.8788 0.4030 0.032 Uiso 1 1 calc R . .
C8 C 0.59487(18) 0.9725(3) 0.43408(12) 0.0338(5) Uani 1 1 d . . .
C11 C 0.5559(2) 0.6123(4) 0.1066(2) 0.0582(8) Uani 1 1 d . . .
H11 H 0.5740 0.5633 0.1518 0.070 Uiso 1 1 calc R . .
C12 C 0.6193(2) 0.5901(4) 0.0417(3) 0.0761(13) Uani 1 1 d . . .
H12 H 0.6780 0.5293 0.0459 0.091 Uiso 1 1 calc R . .
C13 C 0.5919(3) 0.6593(5) -0.0257(2) 0.0757(12) Uani 1 1 d . . .
H13 H 0.6313 0.6440 -0.0676 0.091 Uiso 1 1 calc R . .
C14 C 0.5052(3) 0.7522(4) -0.0310(2) 0.0615(10) Uani 1 1 d . . .
C15 C 0.4678(4) 0.8312(5) -0.09943(17) 0.0768(13) Uani 1 1 d . . .
H15 H 0.5027 0.8177 -0.1436 0.092 Uiso 1 1 calc R . .
C16 C 0.3850(4) 0.9221(5) -0.10043(18) 0.0759(12) Uani 1 1 d . . .
H16 H 0.3643 0.9702 -0.1453 0.091 Uiso 1 1 calc R . .
C17 C 0.3263(3) 0.9486(4) -0.03402(15) 0.0588(9) Uani 1 1 d . . .
C18 C 0.2407(3) 1.0475(4) -0.0293(2) 0.0669(10) Uani 1 1 d . . .
H18 H 0.2172 1.1018 -0.0718 0.080 Uiso 1 1 calc R . .
C19 C 0.1919(3) 1.0643(4) 0.0371(2) 0.0636(9) Uani 1 1 d . . .
H19 H 0.1359 1.1305 0.0398 0.076 Uiso 1 1 calc R . .
C20 C 0.2267(2) 0.9813(3) 0.10125(17) 0.0470(6) Uani 1 1 d . . .
H20 H 0.1925 0.9929 0.1459 0.056 Uiso 1 1 calc R . .
C21 C 0.3584(2) 0.8688(3) 0.03351(13) 0.0400(5) Uani 1 1 d . . .
C22 C 0.4471(2) 0.7715(3) 0.03530(15) 0.0428(6) Uani 1 1 d . . .
H4 H 0.518(3) 1.434(5) 0.370(2) 0.082(14) Uiso 1 1 d . . .
H5 H 0.642(4) 0.792(6) 0.423(3) 0.091(18) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn O7 1.9888(16) . ?
Zn O1 2.0050(15) . ?
Zn N1 2.0287(19) . ?
Zn N2 2.057(2) . ?
Zn O2 2.3413(16) 2_545 ?
Zn O9 2.3560(15) . ?
O1 C1 1.273(3) . ?
O2 C1 1.259(3) . ?
O2 Zn 2.3413(15) 2 ?
O3 C4 1.220(4) . ?
O4 C4 1.318(3) . ?
O5 C8 1.327(3) . ?
O6 C8 1.198(3) . ?
O7 C5 1.250(3) . ?
O8 C5 1.265(3) . ?
O9 C6 1.437(2) . ?
O9 C2 1.461(2) . ?
N1 C20 1.349(3) . ?
N1 C21 1.377(3) . ?
N2 C11 1.340(4) . ?
N2 C22 1.361(4) . ?
C1 C2 1.564(3) . ?
C2 C3 1.547(3) . ?
C3 C7 1.529(3) . ?
C3 C4 1.534(3) . ?
C5 C6 1.522(3) . ?
C6 C7 1.569(3) . ?
C7 C8 1.527(3) . ?
C11 C12 1.457(5) . ?
C12 C13 1.373(6) . ?
C13 C14 1.387(6) . ?
C14 C22 1.435(4) . ?
C14 C15 1.461(6) . ?
C15 C16 1.335(6) . ?
C16 C17 1.449(5) . ?
C17 C18 1.410(5) . ?
C17 C21 1.431(4) . ?
C18 C19 1.371(5) . ?
C19 C20 1.405(4) . ?
C21 C22 1.430(4) . ?

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
O7 Zn O1 92.65(8) . . ?
O7 Zn N1 170.81(8) . . ?
O1 Zn N1 94.08(8) . . ?
O7 Zn N2 91.46(9) . . ?
O1 Zn N2 173.24(8) . . ?
N1 Zn N2 81.28(9) . . ?
O7 Zn O2 87.96(6) . 2_545 ?
O1 Zn O2 92.85(6) . 2_545 ?
N1 Zn O2 97.94(7) . 2_545 ?
N2 Zn O2 92.66(7) . 2_545 ?
O7 Zn O9 77.24(6) . . ?
O1 Zn O9 76.91(6) . . ?
N1 Zn O9 98.21(6) . . ?
N2 Zn O9 98.79(6) . . ?
O2 Zn O9 161.43(5) 2_545 . ?
C1 O1 Zn 122.89(14) . . ?
C1 O2 Zn 128.48(13) . 2 ?
C5 O7 Zn 121.56(15) . . ?
C6 O9 C2 109.51(14) . . ?
C6 O9 Zn 107.58(11) . . ?
C2 O9 Zn 105.72(11) . . ?
C20 N1 C21 118.8(2) . . ?
C20 N1 Zn 128.57(18) . . ?
C21 N1 Zn 112.62(17) . . ?
C11 N2 C22 118.1(3) . . ?
C11 N2 Zn 129.3(2) . . ?
C22 N2 Zn 112.63(18) . . ?
O2 C1 O1 124.9(2) . . ?
O2 C1 C2 118.20(18) . . ?
O1 C1 C2 116.91(17) . . ?
O9 C2 C3 105.03(16) . . ?
O9 C2 C1 112.86(16) . . ?
C3 C2 C1 112.77(16) . . ?
C7 C3 C4 111.37(18) . . ?
C7 C3 C2 100.86(15) . . ?
C4 C3 C2 109.31(18) . . ?
O3 C4 O4 125.3(2) . . ?
O3 C4 C3 123.8(2) . . ?
O4 C4 C3 110.9(2) . . ?
O7 C5 O8 123.9(2) . . ?
O7 C5 C6 121.3(2) . . ?
O8 C5 C6 114.75(19) . . ?
O9 C6 C5 112.21(17) . . ?
O9 C6 C7 106.21(16) . . ?
C5 C6 C7 109.12(17) . . ?
C8 C7 C3 116.18(17) . . ?
C8 C7 C6 113.25(17) . . ?
C3 C7 C6 104.16(16) . . ?
O6 C8 O5 120.4(2) . . ?
O6 C8 C7 123.1(2) . . ?
O5 C8 C7 116.5(2) . . ?
N2 C11 C12 121.3(4) . . ?
C13 C12 C11 119.7(3) . . ?
C12 C13 C14 119.6(3) . . ?
C13 C14 C22 117.9(4) . . ?
C13 C14 C15 124.9(3) . . ?
C22 C14 C15 117.2(4) . . ?
C16 C15 C14 122.0(3) . . ?
C15 C16 C17 122.3(3) . . ?
C18 C17 C21 116.6(3) . . ?
C18 C17 C16 126.1(3) . . ?
C21 C17 C16 117.3(3) . . ?
C19 C18 C17 120.7(3) . . ?
C18 C19 C20 119.8(3) . . ?
N1 C20 C19 121.8(3) . . ?
N1 C21 C22 117.0(2) . . ?
N1 C21 C17 122.2(3) . . ?
C22 C21 C17 120.8(3) . . ?
N2 C22 C21 116.4(2) . . ?
N2 C22 C14 123.3(3) . . ?
C21 C22 C14 120.2(3) . . ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         0.937
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.078

# Attachment '3.cif'

data_071106a
_database_code_depnum_ccdc_archive 'CCDC 682756'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H38 Cd3 N4 O24'
_chemical_formula_weight         1247.90

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   C2/c

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

_cell_length_a                   21.693(4)
_cell_length_b                   8.5861(18)
_cell_length_c                   22.878(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.686(12)
_cell_angle_gamma                90.00
_cell_volume                     4187.2(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.980
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2472
_exptl_absorpt_coefficient_mu    1.608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6440
_exptl_absorpt_correction_T_max  0.7392
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26220
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.38
_diffrn_reflns_theta_max         32.44
_reflns_number_total             6860
_reflns_number_gt                5966
_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)+(0.0431P)²+12.3015P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6860
_refine_ls_number_parameters     316
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0915
_refine_ls_wR_factor_gt          0.0871
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.0000 0.16214(4) 0.2500 0.03270(8) Uani 1 2 d S . .
Cd2 Cd -0.001676(8) 0.362437(19) 0.064239(8) 0.01998(6) Uani 1 1 d . . .
O01 O 0.20002(16) 0.1054(5) 0.38671(16) 0.0685(9) Uani 1 1 d D . .
O1 O -0.02781(10) 0.0947(2) 0.05888(8) 0.0296(4) Uani 1 1 d . . .
O02 O 0.1942(2) 0.3458(8) 0.2569(3) 0.125(2) Uani 1 1 d D . .
O2 O 0.00534(10) 0.1876(2) 0.14901(8) 0.0297(4) Uani 1 1 d . . .
O3 O 0.02314(10) -0.3767(2) 0.04104(8) 0.0300(4) Uani 1 1 d . . .
O4 O 0.04125(10) -0.4329(2) 0.13581(9) 0.0311(4) Uani 1 1 d . . .
O5 O 0.18843(18) -0.3428(5) 0.19639(18) 0.0973(15) Uani 1 1 d . . .
O6 O 0.18995(18) -0.2464(5) 0.10952(13) 0.0881(14) Uani 1 1 d . . .
H6B H 0.2214 -0.3013 0.1132 0.106 Uiso 1 1 calc R . .
O7 O 0.09659(11) 0.0639(3) 0.28510(10) 0.0417(5) Uani 1 1 d . . .
O8 O 0.17674(15) -0.0930(4) 0.28487(15) 0.0734(10) Uani 1 1 d . . .
O9 O 0.02221(9) -0.0969(2) 0.19795(8) 0.0273(4) Uani 1 1 d . . .
O10 O -0.06626(14) 0.3909(3) 0.25014(12) 0.0514(6) Uani 1 1 d . . .
N1 N 0.09886(10) 0.2762(3) 0.06238(10) 0.0261(4) Uani 1 1 d . . .
N2 N 0.39896(10) -0.0577(3) 0.06899(10) 0.0279(5) Uani 1 1 d . . .
C1 C -0.00811(11) 0.0759(3) 0.11320(11) 0.0216(4) Uani 1 1 d . . .
C2 C 0.00320(12) -0.0914(3) 0.13500(11) 0.0213(4) Uani 1 1 d . . .
H2A H -0.0355 -0.1518 0.1233 0.026 Uiso 1 1 calc R . .
C3 C 0.05626(12) -0.1673(3) 0.10821(11) 0.0213(4) Uani 1 1 d . . .
H3A H 0.0619 -0.1121 0.0721 0.026 Uiso 1 1 calc R . .
C4 C 0.04024(11) -0.3373(3) 0.09450(11) 0.0206(4) Uani 1 1 d . . .
C5 C 0.12172(15) -0.0495(4) 0.26567(13) 0.0371(6) Uani 1 1 d . . .
C6 C 0.08574(13) -0.1486(3) 0.21504(12) 0.0281(5) Uani 1 1 d . . .
H6A H 0.0857 -0.2570 0.2284 0.034 Uiso 1 1 calc R . .
C7 C 0.11362(13) -0.1418(3) 0.15848(13) 0.0277(5) Uani 1 1 d . . .
H7A H 0.1289 -0.0356 0.1547 0.033 Uiso 1 1 calc R . .
C8 C 0.16756(14) -0.2523(4) 0.15655(15) 0.0372(6) Uani 1 1 d . . .
C9 C 0.14755(13) 0.3132(4) 0.10464(14) 0.0366(7) Uani 1 1 d . . .
H9 H 0.1417 0.3859 0.1332 0.044 Uiso 1 1 calc R . .
C10 C 0.20641(13) 0.2484(4) 0.10800(15) 0.0385(7) Uani 1 1 d . . .
H10 H 0.2390 0.2773 0.1385 0.046 Uiso 1 1 calc R . .
C11 C 0.21675(12) 0.1400(3) 0.06571(12) 0.0258(5) Uani 1 1 d . . .
C12 C 0.16583(13) 0.1010(4) 0.02233(14) 0.0345(6) Uani 1 1 d . . .
H12 H 0.1702 0.0277 -0.0066 0.041 Uiso 1 1 calc R . .
C13 C 0.10825(13) 0.1713(4) 0.02197(13) 0.0320(6) Uani 1 1 d . . .
H13 H 0.0747 0.1441 -0.0078 0.038 Uiso 1 1 calc R . .
C14 C 0.38661(14) 0.0259(4) 0.11408(14) 0.0410(8) Uani 1 1 d . . .
H14 H 0.4187 0.0421 0.1466 0.049 Uiso 1 1 calc R . .
C15 C 0.32840(14) 0.0905(5) 0.11522(15) 0.0439(8) Uani 1 1 d . . .
H15 H 0.3221 0.1486 0.1479 0.053 Uiso 1 1 calc R . .
C16 C 0.27963(11) 0.0684(3) 0.06755(12) 0.0267(5) Uani 1 1 d . . .
C17 C 0.29233(13) -0.0217(4) 0.02114(14) 0.0399(7) Uani 1 1 d . . .
H17 H 0.2609 -0.0415 -0.0116 0.048 Uiso 1 1 calc R . .
C18 C 0.35190(14) -0.0824(4) 0.02348(15) 0.0403(7) Uani 1 1 d . . .
H18 H 0.3594 -0.1431 -0.0081 0.048 Uiso 1 1 calc R . .
H02A H 0.224(9) 0.39(3) 0.245(13) 0.7(2) Uiso 1 1 d D . .
H01A H 0.186(4) 0.064(8) 0.352(2) 0.18(4) Uiso 1 1 d D . .
H01B H 0.179(3) 0.189(5) 0.385(3) 0.10(2) Uiso 1 1 d 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 O7 2.263(2) 2 ?
Cd1 O7 2.263(2) . ?
Cd1 O2 2.3449(19) . ?
Cd1 O2 2.3449(19) 2 ?
Cd1 O10 2.434(3) . ?
Cd1 O10 2.434(3) 2 ?
Cd1 O9 2.609(2) . ?
Cd1 O9 2.609(2) 2 ?
Cd2 N2 2.283(2) 3_455 ?
Cd2 N1 2.311(2) . ?
Cd2 O1 2.366(2) . ?
Cd2 O3 2.370(2) 5 ?
Cd2 O3 2.386(2) 1_565 ?
Cd2 O2 2.4350(19) . ?
Cd2 O4 2.464(2) 1_565 ?
Cd2 C1 2.718(2) . ?
O01 H01A 0.87(2) . ?
O01 H01B 0.854(19) . ?
O1 C1 1.247(3) . ?
O2 C1 1.260(3) . ?
O3 C4 1.257(3) . ?
O3 Cd2 2.370(2) 5 ?
O3 Cd2 2.386(2) 1_545 ?
O4 C4 1.249(3) . ?
O4 Cd2 2.464(2) 1_545 ?
O5 C8 1.219(5) . ?
O6 C8 1.261(4) . ?
O6 H6B 0.8200 . ?
O7 C5 1.238(4) . ?
O8 C5 1.250(4) . ?
O9 C2 1.423(3) . ?
O9 C6 1.431(3) . ?
N1 C9 1.331(4) . ?
N1 C13 1.333(3) . ?
N2 C14 1.325(4) . ?
N2 C18 1.333(4) . ?
N2 Cd2 2.284(2) 3_545 ?
C1 C2 1.525(3) . ?
C2 C3 1.545(3) . ?
C2 H2A 0.9800 . ?
C3 C4 1.519(3) . ?
C3 C7 1.545(4) . ?
C3 H3A 0.9800 . ?
C5 C6 1.529(4) . ?
C6 C7 1.528(4) . ?
C6 H6A 0.9800 . ?
C7 C8 1.513(4) . ?
C7 H7A 0.9800 . ?
C9 C10 1.382(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.391(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.382(4) . ?
C11 C16 1.489(3) . ?
C12 C13 1.386(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.384(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.385(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.382(4) . ?
C17 C18 1.385(4) . ?
C17 H17 0.9300 . ?
C18 H18 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
O7 Cd1 O7 136.23(12) 2 . ?
O7 Cd1 O2 84.07(8) 2 . ?
O7 Cd1 O2 99.94(8) . . ?
O7 Cd1 O2 99.94(8) 2 2 ?
O7 Cd1 O2 84.07(8) . 2 ?
O2 Cd1 O2 169.32(9) . 2 ?
O7 Cd1 O10 78.07(9) 2 . ?
O7 Cd1 O10 143.93(9) . . ?
O2 Cd1 O10 93.62(8) . . ?
O2 Cd1 O10 77.68(8) 2 . ?
O7 Cd1 O10 143.93(9) 2 2 ?
O7 Cd1 O10 78.07(9) . 2 ?
O2 Cd1 O10 77.68(8) . 2 ?
O2 Cd1 O10 93.62(8) 2 2 ?
O10 Cd1 O10 72.41(15) . 2 ?
O7 Cd1 O9 75.97(8) 2 . ?
O7 Cd1 O9 66.86(7) . . ?
O2 Cd1 O9 65.33(6) . . ?
O2 Cd1 O9 125.17(6) 2 . ?
O10 Cd1 O9 147.92(8) . . ?
O10 Cd1 O9 121.87(8) 2 . ?
O7 Cd1 O9 66.86(7) 2 2 ?
O7 Cd1 O9 75.97(8) . 2 ?
O2 Cd1 O9 125.17(6) . 2 ?
O2 Cd1 O9 65.33(6) 2 2 ?
O10 Cd1 O9 121.87(8) . 2 ?
O10 Cd1 O9 147.92(8) 2 2 ?
O9 Cd1 O9 63.08(8) . 2 ?
N2 Cd2 N1 177.97(8) 3_455 . ?
N2 Cd2 O1 94.30(8) 3_455 . ?
N1 Cd2 O1 84.58(8) . . ?
N2 Cd2 O3 91.35(8) 3_455 5 ?
N1 Cd2 O3 90.35(8) . 5 ?
O1 Cd2 O3 89.86(6) . 5 ?
N2 Cd2 O3 89.01(8) 3_455 1_565 ?
N1 Cd2 O3 92.52(8) . 1_565 ?
O1 Cd2 O3 164.25(7) . 1_565 ?
O3 Cd2 O3 74.65(7) 5 1_565 ?
N2 Cd2 O2 93.86(8) 3_455 . ?
N1 Cd2 O2 84.11(8) . . ?
O1 Cd2 O2 54.62(6) . . ?
O3 Cd2 O2 144.36(6) 5 . ?
O3 Cd2 O2 140.59(6) 1_565 . ?
N2 Cd2 O4 89.89(8) 3_455 1_565 ?
N1 Cd2 O4 89.94(8) . 1_565 ?
O1 Cd2 O4 141.72(6) . 1_565 ?
O3 Cd2 O4 128.12(6) 5 1_565 ?
O3 Cd2 O4 53.51(6) 1_565 1_565 ?
O2 Cd2 O4 87.16(6) . 1_565 ?
N2 Cd2 C1 97.53(8) 3_455 . ?
N1 Cd2 C1 80.69(8) . . ?
O1 Cd2 C1 27.30(7) . . ?
O3 Cd2 C1 116.76(7) 5 . ?
O3 Cd2 C1 166.51(7) 1_565 . ?
O2 Cd2 C1 27.61(7) . . ?
O4 Cd2 C1 114.44(7) 1_565 . ?
H01A O01 H01B 102(4) . . ?
C1 O1 Cd2 92.27(15) . . ?
C1 O2 Cd1 121.47(16) . . ?
C1 O2 Cd2 88.78(15) . . ?
Cd1 O2 Cd2 146.61(9) . . ?
C4 O3 Cd2 160.36(17) . 5 ?
C4 O3 Cd2 94.27(15) . 1_545 ?
Cd2 O3 Cd2 105.35(7) 5 1_545 ?
C4 O4 Cd2 90.85(15) . 1_545 ?
C8 O6 H6B 109.5 . . ?
C5 O7 Cd1 127.3(2) . . ?
C2 O9 C6 111.74(19) . . ?
C2 O9 Cd1 112.96(14) . . ?
C6 O9 Cd1 112.92(15) . . ?
C9 N1 C13 117.5(2) . . ?
C9 N1 Cd2 122.32(18) . . ?
C13 N1 Cd2 119.69(18) . . ?
C14 N2 C18 117.3(2) . . ?
C14 N2 Cd2 121.93(19) . 3_545 ?
C18 N2 Cd2 120.54(18) . 3_545 ?
O1 C1 O2 123.0(2) . . ?
O1 C1 C2 116.9(2) . . ?
O2 C1 C2 120.0(2) . . ?
O1 C1 Cd2 60.43(13) . . ?
O2 C1 Cd2 63.61(13) . . ?
C2 C1 Cd2 165.90(17) . . ?
O9 C2 C1 111.2(2) . . ?
O9 C2 C3 106.86(19) . . ?
C1 C2 C3 110.74(19) . . ?
O9 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
C3 C2 H2A 109.3 . . ?
C4 C3 C2 109.2(2) . . ?
C4 C3 C7 114.3(2) . . ?
C2 C3 C7 101.61(19) . . ?
C4 C3 H3A 110.5 . . ?
C2 C3 H3A 110.5 . . ?
C7 C3 H3A 110.5 . . ?
O4 C4 O3 121.3(2) . . ?
O4 C4 C3 120.3(2) . . ?
O3 C4 C3 118.3(2) . . ?
O7 C5 O8 124.3(3) . . ?
O7 C5 C6 120.8(3) . . ?
O8 C5 C6 114.9(3) . . ?
O9 C6 C7 105.6(2) . . ?
O9 C6 C5 111.4(2) . . ?
C7 C6 C5 113.2(2) . . ?
O9 C6 H6A 108.8 . . ?
C7 C6 H6A 108.8 . . ?
C5 C6 H6A 108.8 . . ?
C8 C7 C6 115.5(2) . . ?
C8 C7 C3 114.2(2) . . ?
C6 C7 C3 103.6(2) . . ?
C8 C7 H7A 107.7 . . ?
C6 C7 H7A 107.7 . . ?
C3 C7 H7A 107.7 . . ?
O5 C8 O6 121.0(3) . . ?
O5 C8 C7 124.0(3) . . ?
O6 C8 C7 115.0(3) . . ?
N1 C9 C10 123.0(3) . . ?
N1 C9 H9 118.5 . . ?
C10 C9 H9 118.5 . . ?
C9 C10 C11 119.8(3) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 116.8(2) . . ?
C12 C11 C16 121.8(2) . . ?
C10 C11 C16 121.4(2) . . ?
C11 C12 C13 119.9(3) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
N1 C13 C12 122.9(3) . . ?
N1 C13 H13 118.5 . . ?
C12 C13 H13 118.5 . . ?
N2 C14 C15 123.3(3) . . ?
N2 C14 H14 118.3 . . ?
C15 C14 H14 118.3 . . ?
C14 C15 C16 119.8(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 116.7(2) . . ?
C17 C16 C11 121.4(2) . . ?
C15 C16 C11 121.9(2) . . ?
C16 C17 C18 119.9(3) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
N2 C18 C17 123.0(3) . . ?
N2 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Cd2 O1 C1 -98.11(16) 3_455 . . . ?
N1 Cd2 O1 C1 80.19(16) . . . . ?
O3 Cd2 O1 C1 170.55(16) 5 . . . ?
O3 Cd2 O1 C1 160.2(2) 1_565 . . . ?
O2 Cd2 O1 C1 -6.42(14) . . . . ?
O4 Cd2 O1 C1 -2.8(2) 1_565 . . . ?
O7 Cd1 O2 C1 -49.8(2) 2 . . . ?
O7 Cd1 O2 C1 86.2(2) . . . . ?
O2 Cd1 O2 C1 -162.5(2) 2 . . . ?
O10 Cd1 O2 C1 -127.4(2) . . . . ?
O10 Cd1 O2 C1 161.5(2) 2 . . . ?
O9 Cd1 O2 C1 27.49(19) . . . . ?
O9 Cd1 O2 C1 6.4(2) 2 . . . ?
O7 Cd1 O2 Cd2 102.29(19) 2 . . . ?
O7 Cd1 O2 Cd2 -121.75(18) . . . . ?
O2 Cd1 O2 Cd2 -10.42(17) 2 . . . ?
O10 Cd1 O2 Cd2 24.69(19) . . . . ?
O10 Cd1 O2 Cd2 -46.42(18) 2 . . . ?
O9 Cd1 O2 Cd2 179.5(2) . . . . ?
O9 Cd1 O2 Cd2 158.48(15) 2 . . . ?
N2 Cd2 O2 C1 98.89(16) 3_455 . . . ?
N1 Cd2 O2 C1 -81.18(16) . . . . ?
O1 Cd2 O2 C1 6.35(14) . . . . ?
O3 Cd2 O2 C1 1.1(2) 5 . . . ?
O3 Cd2 O2 C1 -167.97(14) 1_565 . . . ?
O4 Cd2 O2 C1 -171.41(16) 1_565 . . . ?
N2 Cd2 O2 Cd1 -57.55(19) 3_455 . . . ?
N1 Cd2 O2 Cd1 122.39(19) . . . . ?
O1 Cd2 O2 Cd1 -150.1(2) . . . . ?
O3 Cd2 O2 Cd1 -155.28(15) 5 . . . ?
O3 Cd2 O2 Cd1 35.6(2) 1_565 . . . ?
O4 Cd2 O2 Cd1 32.15(18) 1_565 . . . ?
C1 Cd2 O2 Cd1 -156.4(3) . . . . ?
O7 Cd1 O7 C5 40.6(3) 2 . . . ?
O2 Cd1 O7 C5 -51.2(3) . . . . ?
O2 Cd1 O7 C5 138.8(3) 2 . . . ?
O10 Cd1 O7 C5 -161.7(3) . . . . ?
O10 Cd1 O7 C5 -126.2(3) 2 . . . ?
O9 Cd1 O7 C5 6.4(3) . . . . ?
O9 Cd1 O7 C5 72.8(3) 2 . . . ?
O7 Cd1 O9 C2 68.50(16) 2 . . . ?
O7 Cd1 O9 C2 -135.13(18) . . . . ?
O2 Cd1 O9 C2 -21.37(15) . . . . ?
O2 Cd1 O9 C2 160.88(15) 2 . . . ?
O10 Cd1 O9 C2 31.6(2) . . . . ?
O10 Cd1 O9 C2 -77.16(18) 2 . . . ?
O9 Cd1 O9 C2 139.4(2) 2 . . . ?
O7 Cd1 O9 C6 -163.48(17) 2 . . . ?
O7 Cd1 O9 C6 -7.11(16) . . . . ?
O2 Cd1 O9 C6 106.65(17) . . . . ?
O2 Cd1 O9 C6 -71.10(18) 2 . . . ?
O10 Cd1 O9 C6 159.65(18) . . . . ?
O10 Cd1 O9 C6 50.86(18) 2 . . . ?
O9 Cd1 O9 C6 -92.59(17) 2 . . . ?
N2 Cd2 N1 C9 -67(2) 3_455 . . . ?
O1 Cd2 N1 C9 -124.0(3) . . . . ?
O3 Cd2 N1 C9 146.2(2) 5 . . . ?
O3 Cd2 N1 C9 71.6(2) 1_565 . . . ?
O2 Cd2 N1 C9 -69.1(2) . . . . ?
O4 Cd2 N1 C9 18.1(2) 1_565 . . . ?
C1 Cd2 N1 C9 -96.7(3) . . . . ?
N2 Cd2 N1 C13 105(2) 3_455 . . . ?
O1 Cd2 N1 C13 47.9(2) . . . . ?
O3 Cd2 N1 C13 -41.9(2) 5 . . . ?
O3 Cd2 N1 C13 -116.6(2) 1_565 . . . ?
O2 Cd2 N1 C13 102.8(2) . . . . ?
O4 Cd2 N1 C13 -170.0(2) 1_565 . . . ?
C1 Cd2 N1 C13 75.2(2) . . . . ?
Cd2 O1 C1 O2 12.1(3) . . . . ?
Cd2 O1 C1 C2 -164.27(19) . . . . ?
Cd1 O2 C1 O1 153.3(2) . . . . ?
Cd2 O2 C1 O1 -11.8(3) . . . . ?
Cd1 O2 C1 C2 -30.4(3) . . . . ?
Cd2 O2 C1 C2 164.5(2) . . . . ?
Cd1 O2 C1 Cd2 165.05(19) . . . . ?
N2 Cd2 C1 O1 84.76(16) 3_455 . . . ?
N1 Cd2 C1 O1 -96.25(16) . . . . ?
O3 Cd2 C1 O1 -10.60(18) 5 . . . ?
O3 Cd2 C1 O1 -156.8(3) 1_565 . . . ?
O2 Cd2 C1 O1 168.7(3) . . . . ?
O4 Cd2 C1 O1 178.08(14) 1_565 . . . ?
N2 Cd2 C1 O2 -83.90(16) 3_455 . . . ?
N1 Cd2 C1 O2 95.09(16) . . . . ?
O1 Cd2 C1 O2 -168.7(3) . . . . ?
O3 Cd2 C1 O2 -179.25(15) 5 . . . ?
O3 Cd2 C1 O2 34.6(4) 1_565 . . . ?
O4 Cd2 C1 O2 9.43(17) 1_565 . . . ?
N2 Cd2 C1 C2 167.7(7) 3_455 . . . ?
N1 Cd2 C1 C2 -13.4(7) . . . . ?
O1 Cd2 C1 C2 82.9(7) . . . . ?
O3 Cd2 C1 C2 72.3(7) 5 . . . ?
O3 Cd2 C1 C2 -73.9(8) 1_565 . . . ?
O2 Cd2 C1 C2 -108.4(7) . . . . ?
O4 Cd2 C1 C2 -99.0(7) 1_565 . . . ?
C6 O9 C2 C1 -112.8(2) . . . . ?
Cd1 O9 C2 C1 15.8(2) . . . . ?
C6 O9 C2 C3 8.1(3) . . . . ?
Cd1 O9 C2 C3 136.74(15) . . . . ?
O1 C1 C2 O9 -176.8(2) . . . . ?
O2 C1 C2 O9 6.7(3) . . . . ?
Cd2 C1 C2 O9 107.8(7) . . . . ?
O1 C1 C2 C3 64.6(3) . . . . ?
O2 C1 C2 C3 -111.9(3) . . . . ?
Cd2 C1 C2 C3 -10.8(8) . . . . ?
O9 C2 C3 C4 96.0(2) . . . . ?
C1 C2 C3 C4 -142.8(2) . . . . ?
O9 C2 C3 C7 -25.1(2) . . . . ?
C1 C2 C3 C7 96.1(2) . . . . ?
Cd2 O4 C4 O3 -2.6(3) 1_545 . . . ?
Cd2 O4 C4 C3 173.9(2) 1_545 . . . ?
Cd2 O3 C4 O4 -175.0(4) 5 . . . ?
Cd2 O3 C4 O4 2.7(3) 1_545 . . . ?
Cd2 O3 C4 C3 8.5(7) 5 . . . ?
Cd2 O3 C4 C3 -173.83(18) 1_545 . . . ?
C2 C3 C4 O4 -70.0(3) . . . . ?
C7 C3 C4 O4 43.0(3) . . . . ?
C2 C3 C4 O3 106.5(3) . . . . ?
C7 C3 C4 O3 -140.5(2) . . . . ?
Cd1 O7 C5 O8 175.7(3) . . . . ?
Cd1 O7 C5 C6 -4.6(4) . . . . ?
C2 O9 C6 C7 12.9(3) . . . . ?
Cd1 O9 C6 C7 -115.74(17) . . . . ?
C2 O9 C6 C5 136.2(2) . . . . ?
Cd1 O9 C6 C5 7.5(3) . . . . ?
O7 C5 C6 O9 -3.1(4) . . . . ?
O8 C5 C6 O9 176.6(3) . . . . ?
O7 C5 C6 C7 115.7(3) . . . . ?
O8 C5 C6 C7 -64.5(4) . . . . ?
O9 C6 C7 C8 -154.0(2) . . . . ?
C5 C6 C7 C8 83.9(3) . . . . ?
O9 C6 C7 C3 -28.3(3) . . . . ?
C5 C6 C7 C3 -150.5(2) . . . . ?
C4 C3 C7 C8 40.9(3) . . . . ?
C2 C3 C7 C8 158.4(2) . . . . ?
C4 C3 C7 C6 -85.5(2) . . . . ?
C2 C3 C7 C6 31.9(2) . . . . ?
C6 C7 C8 O5 0.4(5) . . . . ?
C3 C7 C8 O5 -119.5(4) . . . . ?
C6 C7 C8 O6 179.6(3) . . . . ?
C3 C7 C8 O6 59.6(4) . . . . ?
C13 N1 C9 C10 0.2(5) . . . . ?
Cd2 N1 C9 C10 172.2(3) . . . . ?
N1 C9 C10 C11 0.4(6) . . . . ?
C9 C10 C11 C12 -1.0(5) . . . . ?
C9 C10 C11 C16 179.5(3) . . . . ?
C10 C11 C12 C13 1.0(5) . . . . ?
C16 C11 C12 C13 -179.5(3) . . . . ?
C9 N1 C13 C12 -0.1(5) . . . . ?
Cd2 N1 C13 C12 -172.4(3) . . . . ?
C11 C12 C13 N1 -0.5(5) . . . . ?
C18 N2 C14 C15 -1.5(5) . . . . ?
Cd2 N2 C14 C15 172.6(3) 3_545 . . . ?
N2 C14 C15 C16 0.1(6) . . . . ?
C14 C15 C16 C17 1.2(5) . . . . ?
C14 C15 C16 C11 -177.9(3) . . . . ?
C12 C11 C16 C17 10.0(5) . . . . ?
C10 C11 C16 C17 -170.5(3) . . . . ?
C12 C11 C16 C15 -170.9(3) . . . . ?
C10 C11 C16 C15 8.5(5) . . . . ?
C15 C16 C17 C18 -1.1(5) . . . . ?
C11 C16 C17 C18 178.0(3) . . . . ?
C14 N2 C18 C17 1.6(5) . . . . ?
Cd2 N2 C18 C17 -172.6(3) 3_545 . . . ?
C16 C17 C18 N2 -0.3(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.910
_diffrn_reflns_theta_full        32.44
_diffrn_measured_fraction_theta_full 0.910
_refine_diff_density_max         1.320
_refine_diff_density_min         -1.816
_refine_diff_density_rms         0.114



