# Electronic Supplementary 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        'Dr Qingjin Meng'
_publ_contact_author_email       MENGQJ@NJU.EDU.CN

_publ_section_title              
;
Four 2D metal-organic networks incorporating
Cd-cluster SUBs: hydrothermal synthesis, structures and photoluminescent
Properties
;
loop_
_publ_author_name
'Qingjin Meng.'
'Xianying Duan.'
'Song Gao.'
'Yi-Zhi Li.'
'Jian-Guo Lin.'
;
Yang Su
;
'Shuangquan Zang.'

# Attachment 'compounds.cif'

data_2
_database_code_depnum_ccdc_archive 'CCDC 685455'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H54 Cd9 O48, 2(C5 H4 N O), 2(H2 O)'
_chemical_formula_sum            'C74 H66 Cd9 N2 O52'
_chemical_formula_weight         2826.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           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                   10.6423(18)
_cell_length_b                   12.354(2)
_cell_length_c                   16.323(3)
_cell_angle_alpha                79.113(3)
_cell_angle_beta                 79.926(4)
_cell_angle_gamma                83.023(2)
_cell_volume                     2066.2(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    638
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      24.05

_exptl_crystal_description       diamond
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1372
_exptl_absorpt_coefficient_mu    2.383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.486
_exptl_absorpt_correction_T_max  0.561
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_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            11250
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0616
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         26.00
_reflns_number_total             7923
_reflns_number_gt                5863
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.05P)²+1.99P] 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         7923
_refine_ls_number_parameters     673
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1084
_refine_ls_wR_factor_gt          0.1036
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.108
_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
C1 C 0.7056(7) 0.7399(6) 0.0435(4) 0.0386(16) Uani 1 1 d . . .
C2 C 0.6390(6) 0.6497(5) 0.0740(4) 0.0312(14) Uani 1 1 d . . .
C3 C 0.6220(6) 0.5777(6) 0.0207(4) 0.0356(15) Uani 1 1 d . . .
H3 H 0.5694 0.5206 0.0414 0.043 Uiso 1 1 calc R . .
C4 C 0.6808(6) 0.5900(6) -0.0602(4) 0.0318(14) Uani 1 1 d . . .
H4 H 0.6731 0.5389 -0.0937 0.038 Uiso 1 1 calc R . .
C5 C 0.7529(6) 0.6793(6) -0.0934(5) 0.0404(17) Uani 1 1 d . . .
H5 H 0.7947 0.6873 -0.1489 0.048 Uiso 1 1 calc R . .
C6 C 0.7627(7) 0.7575(6) -0.0428(5) 0.0425(17) Uani 1 1 d . . .
C7 C 0.8281(7) 0.8569(6) -0.0811(4) 0.0367(16) Uani 1 1 d . . .
C8 C 0.7717(7) 0.9381(6) -0.1423(4) 0.0367(16) Uani 1 1 d . . .
C9 C 0.8278(7) 1.0361(6) -0.1744(5) 0.0431(18) Uani 1 1 d . . .
C10 C 0.9459(7) 1.0512(6) -0.1511(5) 0.0409(17) Uani 1 1 d . . .
H10 H 0.9847 1.1162 -0.1734 0.049 Uiso 1 1 calc R . .
C11 C 1.0028(7) 0.9717(5) -0.0967(4) 0.0306(14) Uani 1 1 d . . .
H11 H 1.0821 0.9810 -0.0837 0.037 Uiso 1 1 calc R . .
C12 C 0.9427(6) 0.8758(6) -0.0601(4) 0.0345(15) Uani 1 1 d . . .
H12 H 0.9807 0.8235 -0.0207 0.041 Uiso 1 1 calc R . .
C13 C 0.7167(6) 0.8241(6) 0.0971(4) 0.0306(14) Uani 1 1 d . . .
C14 C 0.5676(7) 0.6252(6) 0.1631(4) 0.0373(16) Uani 1 1 d . . .
C15 C 0.6516(7) 0.9116(6) -0.1666(4) 0.0372(16) Uani 1 1 d . . .
C16 C 0.7614(7) 1.1297(6) -0.2303(4) 0.0372(16) Uani 1 1 d . . .
C17 C 0.1015(7) 0.7422(6) 0.5547(5) 0.0374(16) Uani 1 1 d . . .
C18 C 0.1690(7) 0.7205(6) 0.6227(5) 0.0411(17) Uani 1 1 d . . .
C19 C 0.1061(7) 0.7556(5) 0.6972(4) 0.0347(15) Uani 1 1 d . . .
H19 H 0.1498 0.7441 0.7432 0.042 Uiso 1 1 calc R . .
C20 C -0.0118(6) 0.8043(6) 0.7057(4) 0.0364(16) Uani 1 1 d . . .
H20 H -0.0498 0.8247 0.7570 0.044 Uiso 1 1 calc R . .
C21 C -0.0789(6) 0.8249(6) 0.6379(4) 0.0325(15) Uani 1 1 d . . .
H21 H -0.1618 0.8596 0.6436 0.039 Uiso 1 1 calc R . .
C22 C -0.0215(7) 0.7935(6) 0.5608(4) 0.0380(16) Uani 1 1 d . . .
C23 C -0.0890(6) 0.8221(6) 0.4875(4) 0.0351(15) Uani 1 1 d . . .
C24 C -0.2010(7) 0.7734(6) 0.4853(5) 0.0394(16) Uani 1 1 d . . .
C25 C -0.2639(7) 0.8067(6) 0.4154(5) 0.0405(17) Uani 1 1 d . . .
C26 C -0.2139(6) 0.8857(6) 0.3483(4) 0.0355(16) Uani 1 1 d . . .
H26 H -0.2534 0.9044 0.3004 0.043 Uiso 1 1 calc R . .
C27 C -0.1085(7) 0.9354(6) 0.3520(4) 0.0365(15) Uani 1 1 d . . .
H27 H -0.0786 0.9906 0.3083 0.044 Uiso 1 1 calc R . .
C28 C -0.0470(6) 0.9041(6) 0.4202(5) 0.0416(17) Uani 1 1 d . . .
H28 H 0.0254 0.9383 0.4222 0.050 Uiso 1 1 calc R . .
C29 C 0.1678(7) 0.7083(6) 0.4732(4) 0.0344(15) Uani 1 1 d . . .
C30 C 0.2981(7) 0.6554(6) 0.6204(5) 0.0429(17) Uani 1 1 d . . .
C31 C -0.2416(7) 0.6847(6) 0.5587(4) 0.0384(16) Uani 1 1 d . . .
C32 C -0.3789(7) 0.7541(6) 0.4075(5) 0.0370(16) Uani 1 1 d . . .
C33 C 0.2175(6) 0.6339(6) 0.8896(4) 0.0333(14) Uani 1 1 d . . .
H33 H 0.2617 0.6492 0.8349 0.040 Uiso 1 1 calc R . .
C34 C 0.1214(6) 0.5598(5) 0.9101(4) 0.0253(13) Uani 1 1 d . . .
H34 H 0.1055 0.5237 0.8684 0.030 Uiso 1 1 calc R . .
C35 C 0.0509(6) 0.5387(6) 0.9886(5) 0.0373(16) Uani 1 1 d . . .
C36 C 0.0778(7) 0.5968(6) 1.0488(4) 0.0395(17) Uani 1 1 d . . .
H36 H 0.0321 0.5866 1.1033 0.047 Uiso 1 1 calc R . .
C37 C 0.1704(7) 0.6675(6) 1.0271(5) 0.0415(17) Uani 1 1 d . . .
H37 H 0.1838 0.7080 1.0669 0.050 Uiso 1 1 calc R . .
Cd1 Cd 0.45110(5) 0.41974(4) 0.29897(3) 0.03687(14) Uani 1 1 d . . .
Cd2 Cd 0.39337(5) 0.71062(4) 0.32235(3) 0.03737(14) Uani 1 1 d . . .
Cd3 Cd 0.5000 0.5000 0.5000 0.03814(18) Uani 1 2 d S . .
Cd4 Cd 0.5000 1.0000 0.0000 0.03269(16) Uani 1 2 d S . .
Cd5 Cd 0.52998(5) 1.01267(4) -0.31493(3) 0.03989(14) Uani 1 1 d . . .
Cd6 Cd 0.0000 0.5000 0.5000 0.03543(17) Uani 1 2 d S . .
N1 N 0.2433(5) 0.6818(4) 0.9512(3) 0.0293(11) Uani 1 1 d . . .
O1 O 0.7809(5) 0.7976(4) 0.1548(3) 0.0393(11) Uani 1 1 d . . .
O2 O 0.6568(4) 0.9219(4) 0.0802(3) 0.0353(11) Uani 1 1 d . . .
O3 O 0.5770(5) 0.5278(5) 0.2026(3) 0.0516(14) Uani 1 1 d . . .
O4 O 0.5002(5) 0.7049(4) 0.1908(3) 0.0422(12) Uani 1 1 d . . .
O5 O 0.5533(5) 0.9129(4) -0.1121(3) 0.0456(12) Uani 1 1 d . . .
O6 O 0.6566(4) 0.8838(4) -0.2367(3) 0.0356(11) Uani 1 1 d . . .
O7 O 0.6613(4) 1.1112(4) -0.2554(3) 0.0369(11) Uani 1 1 d . . .
O8 O 0.7968(4) 1.2249(4) -0.2436(3) 0.0370(11) Uani 1 1 d . . .
O9 O 0.1306(5) 0.6355(4) 0.4438(3) 0.0448(12) Uani 1 1 d . . .
O10 O 0.2593(4) 0.7642(4) 0.4351(3) 0.0396(12) Uani 1 1 d . . .
O11 O 0.3212(4) 0.5819(4) 0.5789(3) 0.0353(11) Uani 1 1 d . . .
O12 O 0.3717(5) 0.6843(4) 0.6647(3) 0.0373(11) Uani 1 1 d . . .
O13 O -0.1757(5) 0.5979(4) 0.5709(3) 0.0415(12) Uani 1 1 d . . .
O14 O -0.3451(4) 0.7109(4) 0.6074(3) 0.0318(10) Uani 1 1 d . . .
O15 O -0.3935(4) 0.6575(4) 0.4463(3) 0.0341(10) Uani 1 1 d . . .
O16 O -0.4555(5) 0.8056(4) 0.3573(3) 0.0410(12) Uani 1 1 d . . .
O17 O 0.3445(5) 0.7419(4) 0.9325(3) 0.0452(13) Uani 1 1 d . . .
O18 O 0.3984(5) 0.5408(4) 0.3871(3) 0.0386(11) Uani 1 1 d . . .
H18A H 0.309(8) 0.530(7) 0.411(5) 0.046 Uiso 1 1 d . . .
O19 O 0.2494(5) 0.5017(5) 0.2501(3) 0.0411(12) Uani 1 1 d . . .
H19A H 0.251(8) 0.571(8) 0.247(5) 0.049 Uiso 1 1 d . . .
H19C H 0.191(8) 0.482(7) 0.291(6) 0.049 Uiso 1 1 d . . .
O20 O 0.4737(4) 0.2989(4) 0.2090(3) 0.0339(11) Uani 1 1 d . . .
H20B H 0.552(8) 0.273(7) 0.207(5) 0.041 Uiso 1 1 d . . .
H20C H 0.470(7) 0.340(7) 0.161(5) 0.041 Uiso 1 1 d . . .
O21 O 0.3916(4) 0.8498(4) 0.0567(3) 0.0312(10) Uani 1 1 d . . .
H21A H 0.372(7) 0.821(6) 0.018(5) 0.037 Uiso 1 1 d . . .
H21C H 0.439(7) 0.804(7) 0.086(5) 0.037 Uiso 1 1 d . . .
O22 O 0.3637(5) 0.9695(5) -0.2101(3) 0.0391(11) Uani 1 1 d . . .
H22B H 0.350(8) 1.024(8) -0.174(6) 0.059 Uiso 1 1 d . . .
H22C H 0.383(8) 0.898(8) -0.178(6) 0.059 Uiso 1 1 d . . .
O23 O 0.6690(5) 1.0403(5) -0.4394(3) 0.0414(12) Uani 1 1 d . . .
H23A H 0.632(8) 1.019(7) -0.483(5) 0.050 Uiso 1 1 d . . .
H23C H 0.683(8) 1.117(7) -0.454(5) 0.050 Uiso 1 1 d . . .
O24 O 0.4737(5) 0.8901(4) -0.3893(3) 0.0333(10) Uani 1 1 d . . .
H24A H 0.407(7) 0.848(6) -0.354(5) 0.040 Uiso 1 1 d . . .
H24B H 0.547(8) 0.841(7) -0.404(5) 0.040 Uiso 1 1 d . . .
O25 O -0.0969(5) 0.5341(4) 0.3861(3) 0.0363(11) Uani 1 1 d . . .
H25B H -0.092(7) 0.610(7) 0.360(5) 0.044 Uiso 1 1 d . . .
H25C H -0.185(8) 0.520(6) 0.403(5) 0.044 Uiso 1 1 d . . .
O26 O 0.9681(5) 0.6702(5) 0.2409(3) 0.0424(12) Uani 1 1 d . A 1
H26D H 0.935(8) 0.736(8) 0.245(5) 0.051 Uiso 1 1 d . B 1
H26E H 1.049(9) 0.670(7) 0.230(5) 0.051 Uiso 1 1 d . C 1


_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
C1 C2 1.361(10) . ?
C1 C6 1.420(10) . ?
C1 C13 1.507(10) . ?
C2 C3 1.403(10) . ?
C2 C14 1.512(9) . ?
C3 C4 1.346(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.408(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.466(10) . ?
C7 C12 1.380(10) . ?
C7 C8 1.431(10) . ?
C8 C9 1.387(10) . ?
C8 C15 1.492(10) . ?
C9 C10 1.418(10) . ?
C9 C16 1.516(9) . ?
C10 C11 1.354(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.399(9) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 O1 1.231(8) . ?
C13 O2 1.300(8) . ?
C14 O4 1.254(9) . ?
C14 O3 1.255(8) . ?
C15 O6 1.246(9) . ?
C15 O5 1.249(8) . ?
C16 O8 1.248(8) . ?
C16 O7 1.266(9) . ?
C17 C22 1.379(10) . ?
C17 C18 1.393(11) . ?
C17 C29 1.501(10) . ?
C18 C19 1.400(10) . ?
C18 C30 1.503(10) . ?
C19 C20 1.320(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.388(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.402(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.467(10) . ?
C23 C28 1.396(10) . ?
C23 C24 1.408(10) . ?
C24 C25 1.394(10) . ?
C24 C31 1.503(10) . ?
C25 C26 1.397(10) . ?
C25 C32 1.489(10) . ?
C26 C27 1.359(10) . ?
C26 H26 0.9300 . ?
C27 C28 1.359(10) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 O9 1.230(8) . ?
C29 O10 1.265(8) . ?
C30 O11 1.209(9) . ?
C30 O12 1.277(9) . ?
C31 O13 1.211(8) . ?
C31 O14 1.287(8) . ?
C32 O15 1.255(8) . ?
C32 O16 1.285(8) . ?
C33 N1 1.341(9) . ?
C33 C34 1.411(9) . ?
C33 H33 0.9300 . ?
C34 C35 1.363(9) . ?
C34 H34 0.9300 . ?
C35 C36 1.406(10) . ?
C35 C35 1.483(14) 2_567 ?
C36 C37 1.353(10) . ?
C36 H36 0.9300 . ?
C37 N1 1.335(9) . ?
C37 H37 0.9300 . ?
Cd1 O18 2.224(5) . ?
Cd1 O3 2.226(5) . ?
Cd1 O20 2.249(5) . ?
Cd1 O12 2.253(5) 2_666 ?
Cd1 O14 2.262(4) 2_566 ?
Cd1 O19 2.456(5) . ?
Cd2 O18 2.163(5) . ?
Cd2 O4 2.257(4) . ?
Cd2 O10 2.275(5) . ?
Cd2 O16 2.307(5) 1_655 ?
Cd2 O7 2.319(5) 2_675 ?
Cd2 O8 2.553(5) 2_675 ?
Cd3 O18 2.243(5) . ?
Cd3 O18 2.243(5) 2_666 ?
Cd3 O15 2.320(4) 2_566 ?
Cd3 O15 2.320(4) 1_655 ?
Cd3 O11 2.339(5) 2_666 ?
Cd3 O11 2.339(5) . ?
Cd4 O5 2.250(5) 2_675 ?
Cd4 O5 2.250(5) . ?
Cd4 O21 2.265(5) . ?
Cd4 O21 2.265(5) 2_675 ?
Cd4 O2 2.307(5) 2_675 ?
Cd4 O2 2.307(5) . ?
Cd5 O22 2.273(5) . ?
Cd5 O23 2.290(5) . ?
Cd5 O24 2.301(5) . ?
Cd5 O6 2.301(4) . ?
Cd5 O16 2.307(5) 2_575 ?
Cd5 O7 2.390(5) . ?
Cd6 O25 2.229(5) 2_566 ?
Cd6 O25 2.229(5) . ?
Cd6 O9 2.261(5) 2_566 ?
Cd6 O9 2.261(5) . ?
Cd6 O13 2.350(5) 2_566 ?
Cd6 O13 2.350(5) . ?
N1 O17 1.341(7) . ?
O7 Cd2 2.319(5) 2_675 ?
O8 Cd2 2.553(5) 2_675 ?
O12 Cd1 2.253(5) 2_666 ?
O14 Cd1 2.262(4) 2_566 ?
O15 Cd3 2.320(4) 1_455 ?
O16 Cd2 2.307(5) 1_455 ?
O16 Cd5 2.307(5) 2_575 ?
O18 H18A 0.98(8) . ?
O19 H19A 0.85(9) . ?
O19 H19C 0.85(9) . ?
O20 H20B 0.85(8) . ?
O20 H20C 0.85(8) . ?
O21 H21A 0.85(8) . ?
O21 H21C 0.85(8) . ?
O22 H22B 0.96(9) . ?
O22 H22C 0.96(9) . ?
O23 H23A 0.96(9) . ?
O23 H23C 0.96(9) . ?
O24 H24A 0.96(8) . ?
O24 H24B 0.96(8) . ?
O25 H25B 0.96(8) . ?
O25 H25C 0.96(8) . ?
O26 H26D 0.85(9) . ?
O26 H26E 0.85(9) . ?

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
C2 C1 C6 118.8(7) . . ?
C2 C1 C13 122.3(6) . . ?
C6 C1 C13 118.8(6) . . ?
C1 C2 C3 120.8(6) . . ?
C1 C2 C14 124.0(6) . . ?
C3 C2 C14 115.0(6) . . ?
C4 C3 C2 121.0(6) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 119.9(7) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 119.9(7) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 119.2(7) . . ?
C5 C6 C7 119.2(7) . . ?
C1 C6 C7 121.6(7) . . ?
C12 C7 C8 118.3(6) . . ?
C12 C7 C6 122.4(6) . . ?
C8 C7 C6 119.3(6) . . ?
C9 C8 C7 119.8(7) . . ?
C9 C8 C15 123.6(6) . . ?
C7 C8 C15 116.6(6) . . ?
C8 C9 C10 119.5(7) . . ?
C8 C9 C16 121.0(7) . . ?
C10 C9 C16 119.4(6) . . ?
C11 C10 C9 120.6(7) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 120.1(6) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 121.4(6) . . ?
C7 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
O1 C13 O2 123.0(6) . . ?
O1 C13 C1 119.0(6) . . ?
O2 C13 C1 117.9(6) . . ?
O4 C14 O3 125.1(6) . . ?
O4 C14 C2 116.3(6) . . ?
O3 C14 C2 118.5(6) . . ?
O6 C15 O5 124.4(7) . . ?
O6 C15 C8 118.9(6) . . ?
O5 C15 C8 116.6(7) . . ?
O8 C16 O7 121.0(6) . . ?
O8 C16 C9 120.5(6) . . ?
O7 C16 C9 118.1(6) . . ?
C22 C17 C18 121.9(7) . . ?
C22 C17 C29 120.5(6) . . ?
C18 C17 C29 117.6(7) . . ?
C17 C18 C19 116.4(7) . . ?
C17 C18 C30 123.0(7) . . ?
C19 C18 C30 120.5(7) . . ?
C20 C19 C18 123.5(7) . . ?
C20 C19 H19 118.3 . . ?
C18 C19 H19 118.3 . . ?
C19 C20 C21 119.8(7) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C22 119.9(6) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C17 C22 C21 118.4(6) . . ?
C17 C22 C23 121.5(6) . . ?
C21 C22 C23 119.9(7) . . ?
C28 C23 C24 118.5(6) . . ?
C28 C23 C22 119.9(6) . . ?
C24 C23 C22 121.4(6) . . ?
C25 C24 C23 118.9(7) . . ?
C25 C24 C31 124.5(7) . . ?
C23 C24 C31 116.6(6) . . ?
C24 C25 C26 119.9(7) . . ?
C24 C25 C32 121.3(7) . . ?
C26 C25 C32 118.7(6) . . ?
C27 C26 C25 121.0(6) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C28 119.5(7) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C27 C28 C23 122.1(7) . . ?
C27 C28 H28 119.0 . . ?
C23 C28 H28 119.0 . . ?
O9 C29 O10 122.9(6) . . ?
O9 C29 C17 121.9(6) . . ?
O10 C29 C17 115.1(6) . . ?
O11 C30 O12 126.9(7) . . ?
O11 C30 C18 118.4(7) . . ?
O12 C30 C18 114.6(7) . . ?
O13 C31 O14 124.4(6) . . ?
O13 C31 C24 120.4(6) . . ?
O14 C31 C24 115.1(6) . . ?
O15 C32 O16 121.9(7) . . ?
O15 C32 C25 118.6(6) . . ?
O16 C32 C25 119.4(6) . . ?
N1 C33 C34 118.1(6) . . ?
N1 C33 H33 121.0 . . ?
C34 C33 H33 121.0 . . ?
C35 C34 C33 122.8(6) . . ?
C35 C34 H34 118.6 . . ?
C33 C34 H34 118.6 . . ?
C34 C35 C36 116.1(6) . . ?
C34 C35 C35 123.6(9) . 2_567 ?
C36 C35 C35 120.3(8) . 2_567 ?
C37 C36 C35 119.7(6) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
N1 C37 C36 123.0(7) . . ?
N1 C37 H37 118.5 . . ?
C36 C37 H37 118.5 . . ?
O18 Cd1 O3 95.3(2) . . ?
O18 Cd1 O20 171.67(18) . . ?
O3 Cd1 O20 88.9(2) . . ?
O18 Cd1 O12 106.97(18) . 2_666 ?
O3 Cd1 O12 88.56(18) . 2_666 ?
O20 Cd1 O12 80.30(18) . 2_666 ?
O18 Cd1 O14 91.34(17) . 2_566 ?
O3 Cd1 O14 171.50(18) . 2_566 ?
O20 Cd1 O14 85.24(17) . 2_566 ?
O12 Cd1 O14 84.42(17) 2_666 2_566 ?
O18 Cd1 O19 82.64(17) . . ?
O3 Cd1 O19 95.8(2) . . ?
O20 Cd1 O19 89.77(18) . . ?
O12 Cd1 O19 169.09(19) 2_666 . ?
O14 Cd1 O19 90.31(19) 2_566 . ?
O18 Cd2 O4 105.74(19) . . ?
O18 Cd2 O10 89.93(18) . . ?
O4 Cd2 O10 163.02(18) . . ?
O18 Cd2 O16 111.93(18) . 1_655 ?
O4 Cd2 O16 93.39(18) . 1_655 ?
O10 Cd2 O16 86.57(17) . 1_655 ?
O18 Cd2 O7 166.97(18) . 2_675 ?
O4 Cd2 O7 79.43(17) . 2_675 ?
O10 Cd2 O7 83.90(17) . 2_675 ?
O16 Cd2 O7 79.22(17) 1_655 2_675 ?
O18 Cd2 O8 115.02(17) . 2_675 ?
O4 Cd2 O8 82.71(17) . 2_675 ?
O10 Cd2 O8 84.75(16) . 2_675 ?
O16 Cd2 O8 132.14(17) 1_655 2_675 ?
O7 Cd2 O8 53.09(16) 2_675 2_675 ?
O18 Cd3 O18 180.000(1) . 2_666 ?
O18 Cd3 O15 92.46(17) . 2_566 ?
O18 Cd3 O15 87.54(17) 2_666 2_566 ?
O18 Cd3 O15 87.54(17) . 1_655 ?
O18 Cd3 O15 92.46(17) 2_666 1_655 ?
O15 Cd3 O15 180.0(2) 2_566 1_655 ?
O18 Cd3 O11 90.92(17) . 2_666 ?
O18 Cd3 O11 89.08(17) 2_666 2_666 ?
O15 Cd3 O11 98.20(16) 2_566 2_666 ?
O15 Cd3 O11 81.80(16) 1_655 2_666 ?
O18 Cd3 O11 89.08(17) . . ?
O18 Cd3 O11 90.92(17) 2_666 . ?
O15 Cd3 O11 81.80(16) 2_566 . ?
O15 Cd3 O11 98.20(16) 1_655 . ?
O11 Cd3 O11 180.000(1) 2_666 . ?
O5 Cd4 O5 180.000(1) 2_675 . ?
O5 Cd4 O21 96.60(18) 2_675 . ?
O5 Cd4 O21 83.40(18) . . ?
O5 Cd4 O21 83.40(18) 2_675 2_675 ?
O5 Cd4 O21 96.60(18) . 2_675 ?
O21 Cd4 O21 180.0(3) . 2_675 ?
O5 Cd4 O2 101.44(17) 2_675 2_675 ?
O5 Cd4 O2 78.56(17) . 2_675 ?
O21 Cd4 O2 92.37(18) . 2_675 ?
O21 Cd4 O2 87.63(18) 2_675 2_675 ?
O5 Cd4 O2 78.56(17) 2_675 . ?
O5 Cd4 O2 101.44(17) . . ?
O21 Cd4 O2 87.63(18) . . ?
O21 Cd4 O2 92.37(18) 2_675 . ?
O2 Cd4 O2 180.0 2_675 . ?
O22 Cd5 O23 166.37(19) . . ?
O22 Cd5 O24 90.16(19) . . ?
O23 Cd5 O24 77.20(19) . . ?
O22 Cd5 O6 87.07(17) . . ?
O23 Cd5 O6 99.06(18) . . ?
O24 Cd5 O6 95.41(17) . . ?
O22 Cd5 O16 96.99(18) . 2_575 ?
O23 Cd5 O16 83.83(19) . 2_575 ?
O24 Cd5 O16 114.24(17) . 2_575 ?
O6 Cd5 O16 149.98(18) . 2_575 ?
O22 Cd5 O7 104.93(18) . . ?
O23 Cd5 O7 88.57(17) . . ?
O24 Cd5 O7 159.79(17) . . ?
O6 Cd5 O7 72.47(17) . . ?
O16 Cd5 O7 77.77(17) 2_575 . ?
O25 Cd6 O25 180.000(1) 2_566 . ?
O25 Cd6 O9 91.23(18) 2_566 2_566 ?
O25 Cd6 O9 88.77(18) . 2_566 ?
O25 Cd6 O9 88.77(18) 2_566 . ?
O25 Cd6 O9 91.23(18) . . ?
O9 Cd6 O9 180.0(3) 2_566 . ?
O25 Cd6 O13 88.81(18) 2_566 2_566 ?
O25 Cd6 O13 91.19(18) . 2_566 ?
O9 Cd6 O13 101.66(18) 2_566 2_566 ?
O9 Cd6 O13 78.34(18) . 2_566 ?
O25 Cd6 O13 91.19(18) 2_566 . ?
O25 Cd6 O13 88.81(18) . . ?
O9 Cd6 O13 78.34(18) 2_566 . ?
O9 Cd6 O13 101.66(18) . . ?
O13 Cd6 O13 180.000(1) 2_566 . ?
C37 N1 C33 120.0(6) . . ?
C37 N1 O17 123.2(6) . . ?
C33 N1 O17 116.8(5) . . ?
C13 O2 Cd4 135.8(4) . . ?
C14 O3 Cd1 136.4(5) . . ?
C14 O4 Cd2 128.5(4) . . ?
C15 O5 Cd4 131.5(5) . . ?
C15 O6 Cd5 108.4(4) . . ?
C16 O7 Cd2 98.2(4) . 2_675 ?
C16 O7 Cd5 156.7(5) . . ?
Cd2 O7 Cd5 99.15(17) 2_675 . ?
C16 O8 Cd2 87.7(4) . 2_675 ?
C29 O9 Cd6 133.0(5) . . ?
C29 O10 Cd2 121.1(4) . . ?
C30 O11 Cd3 137.6(5) . . ?
C30 O12 Cd1 123.6(5) . 2_666 ?
C31 O13 Cd6 138.9(5) . . ?
C31 O14 Cd1 121.2(4) . 2_566 ?
C32 O15 Cd3 156.8(5) . 1_455 ?
C32 O16 Cd2 119.3(5) . 1_455 ?
C32 O16 Cd5 136.2(5) . 2_575 ?
Cd2 O16 Cd5 101.99(19) 1_455 2_575 ?
Cd2 O18 Cd1 112.7(2) . . ?
Cd2 O18 Cd3 116.6(2) . . ?
Cd1 O18 Cd3 113.6(2) . . ?
Cd2 O18 H18A 104(5) . . ?
Cd1 O18 H18A 104(5) . . ?
Cd3 O18 H18A 104(5) . . ?
Cd1 O19 H19A 105(6) . . ?
Cd1 O19 H19C 105(6) . . ?
H19A O19 H19C 106(8) . . ?
Cd1 O20 H20B 103(5) . . ?
Cd1 O20 H20C 103(5) . . ?
H20B O20 H20C 106(7) . . ?
Cd4 O21 H21A 110(5) . . ?
Cd4 O21 H21C 108(5) . . ?
H21A O21 H21C 110(7) . . ?
Cd5 O22 H22B 109(5) . . ?
Cd5 O22 H22C 110(5) . . ?
H22B O22 H22C 109(7) . . ?
Cd5 O23 H23A 109(5) . . ?
Cd5 O23 H23C 109(5) . . ?
H23A O23 H23C 109(7) . . ?
Cd5 O24 H24A 109(5) . . ?
Cd5 O24 H24B 109(4) . . ?
H24A O24 H24B 109(6) . . ?
Cd6 O25 H25B 110(5) . . ?
Cd6 O25 H25C 109(5) . . ?
H25B O25 H25C 109(6) . . ?
H26D O26 H26E 109(8) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O18 H18A O9 0.98(8) 2.21(8) 3.004(7) 137(6) .
O21 H21C O4 0.85(8) 2.06(8) 2.868(7) 159(7) .
O26 H26D O1 0.85(9) 2.36(9) 2.793(7) 112(7) .
O18 H18A O13 0.98(8) 2.19(8) 2.999(7) 138(6) 2_566
O19 H19C O13 0.85(9) 2.27(9) 2.957(7) 138(8) 2_566
O25 H25C O11 0.96(8) 1.98(8) 2.850(7) 150(7) 2_566
O19 H19A O8 0.85(9) 2.50(9) 3.338(7) 168(8) 2_675
O22 H22B O2 0.96(9) 1.77(9) 2.682(7) 158(8) 2_675
O22 H22B O1 0.96(9) 2.51(9) 3.299(7) 140(7) 2_675
O23 H23C O10 0.96(9) 1.75(9) 2.636(7) 151(7) 2_675
O20 H20B O17 0.85(8) 2.39(8) 2.823(7) 112(6) 2_666
O21 H21A O17 0.85(8) 1.93(8) 2.772(7) 173(7) 1_554
O22 H22C O17 0.96(9) 2.40(9) 3.297(7) 156(7) 1_554
O24 H24A O12 0.96(8) 2.06(8) 2.812(7) 133(6) 1_554
O23 H23A O24 0.96(9) 2.55(8) 3.335(7) 139(7) 2_674
O24 H24B O14 0.96(8) 1.85(8) 2.757(7) 156(7) 1_654
O25 H25B O26 0.96(8) 1.97(8) 2.671(7) 128(6) 1_455
O26 H26E O8 0.85(9) 2.27(9) 2.964(7) 138(8) 2_775

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         1.073
_refine_diff_density_min         -1.629
_refine_diff_density_rms         0.155

############################# end

data_3
_database_code_depnum_ccdc_archive 'CCDC 685456'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H22 Cd2 N2 O10, H2 O'
_chemical_formula_sum            'C28 H24 Cd2 N2 O11'
_chemical_formula_weight         789.29

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           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                   10.2134(4)
_cell_length_b                   11.7040(5)
_cell_length_c                   12.3421(5)
_cell_angle_alpha                79.7200(10)
_cell_angle_beta                 79.2680(10)
_cell_angle_gamma                72.6080(10)
_cell_volume                     1371.36(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.911
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             780
_exptl_absorpt_coefficient_mu    1.618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'

_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  ?
_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            11787
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4831
_reflns_number_gt                3922
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0683P)²+0.1242P] 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         4831
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1192
_refine_ls_wR_factor_gt          0.1160
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_restrained_S_all      1.140
_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 0.49769(4) 0.18329(4) 0.52201(3) 0.03601(14) Uani 1 1 d . . .
Cd2 Cd 1.23482(4) 0.51580(4) 0.31820(3) 0.03432(14) Uani 1 1 d . . .
N1 N 0.5218(4) 1.1058(4) -0.2945(3) 0.0295(9) Uani 1 1 d . . .
N2 N 1.0877(5) 0.6637(4) 0.2217(4) 0.0366(11) Uani 1 1 d . . .
O1 O 0.6871(4) 0.2770(3) 0.4607(3) 0.0330(8) Uani 1 1 d . . .
O2 O 0.5816(4) 0.2449(4) 0.3350(3) 0.0382(9) Uani 1 1 d . . .
O3 O 0.4545(4) 0.5114(4) 0.3390(4) 0.0457(10) Uani 1 1 d . . .
O4 O 0.4337(4) 0.5160(4) 0.1644(4) 0.0509(11) Uani 1 1 d . . .
O5 O 1.0632(4) 0.4066(4) 0.4054(3) 0.0391(9) Uani 1 1 d . . .
O6 O 1.2333(4) 0.3380(4) 0.2753(3) 0.0382(9) Uani 1 1 d . . .
O7 O 1.2900(4) 0.1969(4) 0.4867(4) 0.0404(9) Uani 1 1 d . . .
O8 O 1.3445(4) -0.0027(3) 0.5156(3) 0.0377(9) Uani 1 1 d . . .
O9 O 0.3902(4) 0.3704(3) 0.5838(3) 0.0391(9) Uani 1 1 d . . .
H9B H 0.4498 0.3962 0.6045 0.047 Uiso 1 1 d R . .
H9A H 0.3540 0.4202 0.5313 0.047 Uiso 1 1 d R . .
O10 O 1.1872(4) 0.5737(4) 0.4871(4) 0.0474(10) Uani 1 1 d . . .
H10A H 1.1026 0.5791 0.5125 0.057 Uiso 1 1 d R . .
H10B H 1.2022 0.6421 0.4829 0.057 Uiso 1 1 d R . .
O11 O 0.5858(5) 0.2820(4) 0.0643(4) 0.0490(11) Uani 1 1 d . . .
H11B H 0.5603 0.2933 0.1321 0.059 Uiso 1 1 d R . .
H11A H 0.5658 0.3493 0.0229 0.059 Uiso 1 1 d R . .
C1 C 0.7423(6) 0.3611(5) 0.2726(4) 0.0338(12) Uani 1 1 d . . .
C2 C 0.6609(6) 0.4648(5) 0.2133(5) 0.0377(13) Uani 1 1 d . . .
C3 C 0.7240(6) 0.5385(5) 0.1337(4) 0.0331(12) Uani 1 1 d . . .
H3 H 0.6701 0.6059 0.0943 0.040 Uiso 1 1 calc R . .
C4 C 0.8676(6) 0.5118(5) 0.1126(5) 0.0369(13) Uani 1 1 d . . .
H4 H 0.9099 0.5633 0.0617 0.044 Uiso 1 1 calc R . .
C5 C 0.9478(6) 0.4081(5) 0.1676(4) 0.0352(12) Uani 1 1 d . . .
H5 H 1.0439 0.3892 0.1511 0.042 Uiso 1 1 calc R . .
C6 C 0.8865(6) 0.3314(5) 0.2475(5) 0.0359(12) Uani 1 1 d . . .
C7 C 0.9756(6) 0.2149(5) 0.3011(4) 0.0342(12) Uani 1 1 d . . .
C8 C 1.0883(5) 0.2126(5) 0.3525(4) 0.0329(12) Uani 1 1 d . . .
C9 C 1.1627(5) 0.1021(5) 0.4079(4) 0.0315(11) Uani 1 1 d . . .
C10 C 1.1313(6) -0.0045(5) 0.4018(5) 0.0350(12) Uani 1 1 d . . .
H10 H 1.1816 -0.0776 0.4361 0.042 Uiso 1 1 calc R . .
C11 C 1.0254(6) -0.0022(5) 0.3449(5) 0.0381(13) Uani 1 1 d . . .
H11 H 1.0074 -0.0740 0.3388 0.046 Uiso 1 1 calc R . .
C12 C 0.9463(5) 0.1065(5) 0.2969(5) 0.0311(11) Uani 1 1 d . . .
H12 H 0.8730 0.1075 0.2617 0.037 Uiso 1 1 calc R . .
C13 C 0.5067(6) 0.4988(5) 0.2392(5) 0.0399(13) Uani 1 1 d . . .
C14 C 0.6664(6) 0.2890(5) 0.3616(5) 0.0354(12) Uani 1 1 d . . .
C15 C 1.1326(5) 0.3265(5) 0.3463(4) 0.0322(12) Uani 1 1 d . . .
C16 C 1.2733(5) 0.0978(5) 0.4735(4) 0.0326(12) Uani 1 1 d . . .
C17 C 0.5206(5) 0.9908(5) -0.2625(4) 0.0313(11) Uani 1 1 d . . .
H17 H 0.4765 0.9563 -0.3020 0.038 Uiso 1 1 calc R . .
C18 C 0.5814(6) 0.9222(5) -0.1744(5) 0.0374(13) Uani 1 1 d . . .
H18 H 0.5792 0.8422 -0.1553 0.045 Uiso 1 1 calc R . .
C19 C 0.6465(6) 0.9715(5) -0.1133(5) 0.0374(13) Uani 1 1 d . . .
C20 C 0.6399(7) 1.0938(6) -0.1430(5) 0.0447(15) Uani 1 1 d . . .
H20 H 0.6764 1.1326 -0.1014 0.054 Uiso 1 1 calc R . .
C21 C 0.5784(6) 1.1567(6) -0.2349(5) 0.0403(13) Uani 1 1 d . . .
H21 H 0.5768 1.2374 -0.2555 0.048 Uiso 1 1 calc R . .
C22 C 0.7231(7) 0.8901(6) -0.0219(6) 0.0509(17) Uani 1 1 d . . .
H22A H 0.6554 0.8673 0.0377 0.061 Uiso 1 1 calc R . .
H22B H 0.7806 0.8169 -0.0512 0.061 Uiso 1 1 calc R . .
C23 C 0.8127(8) 0.9415(6) 0.0267(6) 0.0556(18) Uani 1 1 d . . .
C24 C 0.9081(6) 0.8445(6) 0.0972(6) 0.0450(15) Uani 1 1 d . . .
C25 C 0.8685(7) 0.8071(6) 0.2056(6) 0.0533(17) Uani 1 1 d . . .
H25 H 0.7797 0.8426 0.2395 0.064 Uiso 1 1 calc R . .
C26 C 0.9586(6) 0.7167(5) 0.2666(5) 0.0388(13) Uani 1 1 d . . .
H26 H 0.9285 0.6922 0.3406 0.047 Uiso 1 1 calc R . .
H23A H 0.7548 1.0025 0.0722 0.047 Uiso 1 1 d R . .
H23B H 0.8678 0.9802 -0.0328 0.047 Uiso 1 1 d R . .
C27 C 1.1289(6) 0.6975(6) 0.1151(5) 0.0431(14) Uani 1 1 d . . .
H27 H 1.2179 0.6603 0.0828 0.052 Uiso 1 1 calc R . .
C28 C 1.0415(7) 0.7873(6) 0.0514(6) 0.0506(16) Uani 1 1 d . . .
H28 H 1.0727 0.8094 -0.0229 0.061 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O7 2.198(4) 1_455 ?
Cd1 O8 2.305(4) 2_756 ?
Cd1 N1 2.313(4) 1_546 ?
Cd1 O9 2.330(4) . ?
Cd1 O2 2.371(4) . ?
Cd1 O1 2.438(4) . ?
Cd2 O10 2.229(4) . ?
Cd2 O6 2.243(4) . ?
Cd2 N2 2.247(4) . ?
Cd2 O3 2.290(4) 1_655 ?
Cd2 O5 2.452(4) . ?
Cd2 O4 2.509(4) 1_655 ?
Cd2 C13 2.726(6) 1_655 ?
N1 C21 1.323(7) . ?
N1 C17 1.336(7) . ?
N1 Cd1 2.313(4) 1_564 ?
N2 C27 1.332(8) . ?
N2 C26 1.338(7) . ?
O1 C14 1.256(7) . ?
O2 C14 1.249(7) . ?
O3 C13 1.264(7) . ?
O3 Cd2 2.290(4) 1_455 ?
O4 C13 1.244(7) . ?
O4 Cd2 2.509(4) 1_455 ?
O5 C15 1.253(6) . ?
O6 C15 1.244(7) . ?
O7 C16 1.264(7) . ?
O7 Cd1 2.198(4) 1_655 ?
O8 C16 1.262(6) . ?
O8 Cd1 2.305(4) 2_756 ?
O9 H9B 0.8500 . ?
O9 H9A 0.8500 . ?
O10 H10A 0.8499 . ?
O10 H10B 0.8500 . ?
O11 H11B 0.8500 . ?
O11 H11A 0.8500 . ?
C1 C6 1.396(8) . ?
C1 C2 1.416(8) . ?
C1 C14 1.504(8) . ?
C2 C3 1.385(8) . ?
C2 C13 1.492(8) . ?
C3 C4 1.389(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.400(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.512(7) . ?
C7 C12 1.399(8) . ?
C7 C8 1.406(8) . ?
C8 C9 1.417(8) . ?
C8 C15 1.516(8) . ?
C9 C10 1.396(8) . ?
C9 C16 1.492(8) . ?
C10 C11 1.387(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.384(8) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 Cd2 2.726(6) 1_455 ?
C17 C18 1.362(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.383(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.398(9) . ?
C19 C22 1.514(7) . ?
C20 C21 1.383(8) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.490(9) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.516(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.357(10) . ?
C24 C28 1.388(9) . ?
C25 C26 1.387(8) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.388(8) . ?
C27 H27 0.9300 . ?
C28 H28 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 O8 112.42(14) 1_455 2_756 ?
O7 Cd1 N1 111.28(16) 1_455 1_546 ?
O8 Cd1 N1 84.09(14) 2_756 1_546 ?
O7 Cd1 O9 83.90(14) 1_455 . ?
O8 Cd1 O9 163.41(13) 2_756 . ?
N1 Cd1 O9 87.21(15) 1_546 . ?
O7 Cd1 O2 94.33(15) 1_455 . ?
O8 Cd1 O2 81.80(14) 2_756 . ?
N1 Cd1 O2 153.97(15) 1_546 . ?
O9 Cd1 O2 100.52(14) . . ?
O7 Cd1 O1 141.04(14) 1_455 . ?
O8 Cd1 O1 87.37(14) 2_756 . ?
N1 Cd1 O1 103.62(14) 1_546 . ?
O9 Cd1 O1 80.98(13) . . ?
O2 Cd1 O1 54.08(13) . . ?
O10 Cd2 O6 126.94(16) . . ?
O10 Cd2 N2 102.78(17) . . ?
O6 Cd2 N2 108.42(16) . . ?
O10 Cd2 O3 81.77(15) . 1_655 ?
O6 Cd2 O3 110.20(14) . 1_655 ?
N2 Cd2 O3 126.50(18) . 1_655 ?
O10 Cd2 O5 80.13(14) . . ?
O6 Cd2 O5 55.62(13) . . ?
N2 Cd2 O5 95.23(16) . . ?
O3 Cd2 O5 137.27(15) 1_655 . ?
O10 Cd2 O4 132.80(15) . 1_655 ?
O6 Cd2 O4 87.81(15) . 1_655 ?
N2 Cd2 O4 92.48(16) . 1_655 ?
O3 Cd2 O4 54.19(14) 1_655 1_655 ?
O5 Cd2 O4 143.18(15) . 1_655 ?
O10 Cd2 C13 108.75(17) . 1_655 ?
O6 Cd2 C13 96.84(16) . 1_655 ?
N2 Cd2 C13 113.39(18) . 1_655 ?
O3 Cd2 C13 27.47(16) 1_655 1_655 ?
O5 Cd2 C13 146.29(15) . 1_655 ?
O4 Cd2 C13 27.09(16) 1_655 1_655 ?
C21 N1 C17 118.6(5) . . ?
C21 N1 Cd1 120.5(4) . 1_564 ?
C17 N1 Cd1 117.4(3) . 1_564 ?
C27 N2 C26 118.7(5) . . ?
C27 N2 Cd2 118.9(4) . . ?
C26 N2 Cd2 122.4(4) . . ?
C14 O1 Cd1 90.2(3) . . ?
C14 O2 Cd1 93.6(3) . . ?
C13 O3 Cd2 95.8(4) . 1_455 ?
C13 O4 Cd2 86.2(3) . 1_455 ?
C15 O5 Cd2 85.5(3) . . ?
C15 O6 Cd2 95.3(3) . . ?
C16 O7 Cd1 114.2(3) . 1_655 ?
C16 O8 Cd1 145.0(4) . 2_756 ?
Cd1 O9 H9B 109.6 . . ?
Cd1 O9 H9A 109.5 . . ?
H9B O9 H9A 109.5 . . ?
Cd2 O10 H10A 109.4 . . ?
Cd2 O10 H10B 109.4 . . ?
H10A O10 H10B 109.5 . . ?
H11B O11 H11A 109.5 . . ?
C6 C1 C2 119.5(5) . . ?
C6 C1 C14 123.3(5) . . ?
C2 C1 C14 117.2(5) . . ?
C3 C2 C1 120.3(5) . . ?
C3 C2 C13 119.2(5) . . ?
C1 C2 C13 120.5(5) . . ?
C2 C3 C4 120.1(5) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 119.9(5) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 121.0(5) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 119.1(5) . . ?
C1 C6 C7 120.7(5) . . ?
C5 C6 C7 120.1(5) . . ?
C12 C7 C8 119.4(5) . . ?
C12 C7 C6 118.8(5) . . ?
C8 C7 C6 121.8(5) . . ?
C7 C8 C9 119.4(5) . . ?
C7 C8 C15 120.5(5) . . ?
C9 C8 C15 120.1(5) . . ?
C10 C9 C8 119.5(5) . . ?
C10 C9 C16 119.4(5) . . ?
C8 C9 C16 121.2(5) . . ?
C11 C10 C9 120.5(5) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 120.3(5) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C7 120.7(5) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
O4 C13 O3 122.1(5) . . ?
O4 C13 C2 120.7(5) . . ?
O3 C13 C2 117.2(5) . . ?
O4 C13 Cd2 66.7(3) . 1_455 ?
O3 C13 Cd2 56.7(3) . 1_455 ?
C2 C13 Cd2 167.5(4) . 1_455 ?
O2 C14 O1 121.7(5) . . ?
O2 C14 C1 118.7(5) . . ?
O1 C14 C1 119.6(5) . . ?
O6 C15 O5 123.3(5) . . ?
O6 C15 C8 116.5(5) . . ?
O5 C15 C8 120.0(5) . . ?
O8 C16 O7 122.2(5) . . ?
O8 C16 C9 119.9(5) . . ?
O7 C16 C9 117.9(5) . . ?
N1 C17 C18 122.6(5) . . ?
N1 C17 H17 118.7 . . ?
C18 C17 H17 118.7 . . ?
C17 C18 C19 120.0(5) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 117.0(5) . . ?
C18 C19 C22 118.7(5) . . ?
C20 C19 C22 124.3(5) . . ?
C21 C20 C19 119.4(5) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
N1 C21 C20 122.2(6) . . ?
N1 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
C23 C22 C19 116.3(5) . . ?
C23 C22 H22A 108.2 . . ?
C19 C22 H22A 108.2 . . ?
C23 C22 H22B 108.2 . . ?
C19 C22 H22B 108.2 . . ?
H22A C22 H22B 107.4 . . ?
C22 C23 C24 111.4(6) . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C25 C24 C28 116.7(6) . . ?
C25 C24 C23 122.8(6) . . ?
C28 C24 C23 120.5(6) . . ?
C24 C25 C26 120.9(6) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
N2 C26 C25 121.7(6) . . ?
N2 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
N2 C27 C28 121.2(6) . . ?
N2 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C27 C28 C24 120.8(6) . . ?
C27 C28 H28 119.6 . . ?
C24 C28 H28 119.6 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O11 H11B O2 0.85 2.50 3.284(6) 153.4 .
O9 H9A O3 0.85 2.58 3.227(6) 133.5 .
O9 H9B O3 0.85 1.94 2.772(6) 165.6 2_666
O10 H10B O1 0.85 1.96 2.677(6) 141.9 2_766
O10 H10A O5 0.85 1.78 2.617(6) 166.9 2_766
O9 H9A O10 0.85 2.14 2.889(6) 146.2 1_455
O11 H11A O4 0.85 2.55 3.338(7) 153.7 2_665

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.578
_refine_diff_density_min         -1.652
_refine_diff_density_rms         0.117

################################### end

data_4
_database_code_depnum_ccdc_archive 'CCDC 685457'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H35 Cd4 N2 O21'
_chemical_formula_sum            'C45 H35 Cd4 N2 O21'
_chemical_formula_weight         1389.39

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           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                   10.1503(10)
_cell_length_b                   15.0272(15)
_cell_length_c                   16.7597(17)
_cell_angle_alpha                66.575(2)
_cell_angle_beta                 77.358(3)
_cell_angle_gamma                81.2200(10)
_cell_volume                     2282.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       colourless
_exptl_crystal_colour            plate
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.021
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1358
_exptl_absorpt_coefficient_mu    1.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_T_max  0.66
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      291(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 Apex CCD'
_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            12646
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0787
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         26.00
_reflns_number_total             8805
_reflns_number_gt                6221
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0723P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8805
_refine_ls_number_parameters     676
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0584
_refine_ls_wR_factor_ref         0.1350
_refine_ls_wR_factor_gt          0.1297
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_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
C1 C 0.6205(8) 0.2433(5) 0.4246(5) 0.0369(17) Uani 1 1 d . . .
C2 C 0.6738(8) 0.2516(5) 0.4940(5) 0.0400(17) Uani 1 1 d . . .
C3 C 0.6115(7) 0.3139(6) 0.5338(5) 0.0360(17) Uani 1 1 d . . .
H3 H 0.6497 0.3201 0.5768 0.043 Uiso 1 1 calc R . .
C4 C 0.4903(8) 0.3692(5) 0.5113(5) 0.0382(17) Uani 1 1 d . . .
H4 H 0.4440 0.4072 0.5424 0.046 Uiso 1 1 calc R . .
C5 C 0.4416(7) 0.3653(5) 0.4406(4) 0.0304(14) Uani 1 1 d . . .
H5 H 0.3659 0.4057 0.4223 0.036 Uiso 1 1 calc R . .
C6 C 0.5030(8) 0.3020(5) 0.3953(6) 0.0406(18) Uani 1 1 d . . .
C7 C 0.4485(7) 0.2942(5) 0.3257(5) 0.0332(15) Uani 1 1 d . . .
C8 C 0.5056(7) 0.3414(5) 0.2381(5) 0.0366(16) Uani 1 1 d . . .
H8 H 0.5833 0.3740 0.2243 0.044 Uiso 1 1 calc R . .
C9 C 0.4477(8) 0.3403(6) 0.1704(6) 0.0440(19) Uani 1 1 d . . .
H9 H 0.4855 0.3746 0.1120 0.053 Uiso 1 1 calc R . .
C10 C 0.3352(8) 0.2894(5) 0.1880(5) 0.0353(16) Uani 1 1 d . . .
H10 H 0.2965 0.2900 0.1424 0.042 Uiso 1 1 calc R . .
C11 C 0.2798(7) 0.2355(5) 0.2790(5) 0.0347(16) Uani 1 1 d . . .
C12 C 0.3371(7) 0.2400(5) 0.3478(5) 0.0333(16) Uani 1 1 d . . .
C13 C 0.6883(8) 0.1789(5) 0.3756(5) 0.0366(17) Uani 1 1 d . . .
C14 C 0.7972(8) 0.1897(5) 0.5243(5) 0.0345(16) Uani 1 1 d . . .
C15 C 0.2780(8) 0.1920(5) 0.4437(5) 0.0373(17) Uani 1 1 d . . .
C16 C 0.1623(7) 0.1748(5) 0.3026(5) 0.0314(15) Uani 1 1 d . . .
C17 C 0.1842(7) 0.1370(6) 0.8218(5) 0.0377(17) Uani 1 1 d . . .
C18 C 0.0695(7) 0.0867(5) 0.8524(5) 0.0355(16) Uani 1 1 d . . .
C19 C -0.0319(8) 0.0967(5) 0.9209(5) 0.0356(16) Uani 1 1 d . . .
H19 H -0.1106 0.0646 0.9369 0.043 Uiso 1 1 calc R . .
C20 C -0.0151(8) 0.1537(5) 0.9643(5) 0.0348(16) Uani 1 1 d . . .
H20 H -0.0804 0.1580 1.0114 0.042 Uiso 1 1 calc R . .
C21 C 0.1038(7) 0.2064(5) 0.9365(5) 0.0332(16) Uani 1 1 d . . .
H21 H 0.1162 0.2457 0.9650 0.040 Uiso 1 1 calc R . .
C22 C 0.2021(7) 0.1978(5) 0.8652(5) 0.0290(14) Uani 1 1 d . . .
C23 C 0.3167(7) 0.2606(5) 0.8330(4) 0.0301(14) Uani 1 1 d . . .
C24 C 0.3161(9) 0.3361(5) 0.7486(5) 0.0404(18) Uani 1 1 d . . .
H24 H 0.2555 0.3397 0.7129 0.048 Uiso 1 1 calc R . .
C25 C 0.4160(8) 0.4079(5) 0.7209(5) 0.0355(16) Uani 1 1 d . . .
H25 H 0.4211 0.4571 0.6651 0.043 Uiso 1 1 calc R . .
C26 C 0.4996(8) 0.4052(5) 0.7727(5) 0.0374(17) Uani 1 1 d . . .
H26 H 0.5606 0.4529 0.7537 0.045 Uiso 1 1 calc R . .
C27 C 0.4955(7) 0.3284(5) 0.8584(5) 0.0320(15) Uani 1 1 d . . .
C28 C 0.4072(8) 0.2564(6) 0.8866(5) 0.0391(17) Uani 1 1 d . . .
C29 C 0.0453(7) 0.0240(5) 0.8077(4) 0.0307(15) Uani 1 1 d . . .
C30 C 0.2901(8) 0.1304(5) 0.7491(5) 0.0406(18) Uani 1 1 d . . .
C31 C 0.4027(7) 0.1779(5) 0.9769(5) 0.0304(14) Uani 1 1 d . . .
C32 C 0.5961(8) 0.3253(6) 0.9129(5) 0.0391(17) Uani 1 1 d . . .
C33 C -0.0712(8) 0.3193(6) 0.6979(5) 0.0404(18) Uani 1 1 d . . .
H33 H -0.1220 0.2671 0.7353 0.048 Uiso 1 1 calc R . .
C34 C -0.1004(9) 0.4109(6) 0.7117(5) 0.046(2) Uani 1 1 d . . .
H34 H -0.1721 0.4197 0.7537 0.055 Uiso 1 1 calc R . .
C35 C -0.0102(7) 0.4882(5) 0.6555(5) 0.0376(16) Uani 1 1 d . . .
C36 C 0.0881(8) 0.4685(5) 0.5922(4) 0.0344(16) Uani 1 1 d . . .
H36 H 0.1471 0.5156 0.5548 0.041 Uiso 1 1 calc R . .
C37 C 0.1001(8) 0.3794(5) 0.5837(5) 0.0348(16) Uani 1 1 d . . .
H37 H 0.1658 0.3692 0.5393 0.042 Uiso 1 1 calc R . .
C38 C -0.0272(9) 0.5865(6) 0.6656(6) 0.051(2) Uani 1 1 d . . .
H38A H -0.0057 0.6378 0.6080 0.061 Uiso 1 1 calc R . .
H38B H -0.1207 0.5990 0.6902 0.061 Uiso 1 1 calc R . .
C39 C 0.0638(9) 0.5874(5) 0.7248(5) 0.0420(18) Uani 1 1 d . . .
H39A H 0.0712 0.6540 0.7170 0.050 Uiso 1 1 calc R . .
H39B H 0.1535 0.5603 0.7079 0.050 Uiso 1 1 calc R . .
C40 C 0.0119(8) 0.5299(5) 0.8204(5) 0.0351(16) Uani 1 1 d . . .
H40A H -0.0819 0.5515 0.8354 0.042 Uiso 1 1 calc R . .
H40B H 0.0155 0.4617 0.8297 0.042 Uiso 1 1 calc R . .
C41 C 0.0921(7) 0.5414(5) 0.8790(4) 0.0285(14) Uani 1 1 d . . .
C42 C 0.0700(8) 0.6283(6) 0.8978(5) 0.0373(17) Uani 1 1 d . . .
H42 H -0.0001 0.6744 0.8781 0.045 Uiso 1 1 calc R . .
C43 C 0.1593(7) 0.6433(5) 0.9483(5) 0.0321(15) Uani 1 1 d . . .
H43 H 0.1506 0.7019 0.9562 0.039 Uiso 1 1 calc R . .
C44 C 0.2731(8) 0.4962(6) 0.9651(5) 0.0424(18) Uani 1 1 d . . .
H44 H 0.3447 0.4528 0.9863 0.051 Uiso 1 1 calc R . .
C45 C 0.1950(8) 0.4733(5) 0.9166(5) 0.0333(15) Uani 1 1 d . . .
H45 H 0.2113 0.4141 0.9095 0.040 Uiso 1 1 calc R . .
Cd1 Cd 0.5000 0.0000 0.5000 0.03211(17) Uani 1 2 d S . .
Cd2 Cd 0.0000 0.0000 0.5000 0.03488(18) Uani 1 2 d S . .
Cd3 Cd 0.05916(6) 0.16651(4) 0.60925(3) 0.03452(14) Uani 1 1 d . . .
Cd4 Cd 0.50523(5) 0.02953(4) 0.87991(3) 0.03110(13) Uani 1 1 d . . .
Cd5 Cd 0.07126(6) -0.10196(4) 0.71566(3) 0.03522(14) Uani 1 1 d . . .
N1 N 0.0215(6) 0.3078(4) 0.6365(4) 0.0326(13) Uani 1 1 d . . .
N2 N 0.2486(7) 0.5777(4) 0.9817(4) 0.0376(15) Uani 1 1 d . . .
H2 H 0.2941 0.5859 1.0156 0.045 Uiso 1 1 calc R . .
O1 O 0.6510(5) 0.0984(4) 0.3948(3) 0.0348(11) Uani 1 1 d . . .
O2 O 0.7898(5) 0.2140(4) 0.3144(3) 0.0395(13) Uani 1 1 d . . .
O3 O 0.8298(6) 0.1190(5) 0.5060(4) 0.0513(15) Uani 1 1 d . . .
O4 O 0.8555(6) 0.2121(4) 0.5704(4) 0.0450(13) Uani 1 1 d . . .
O5 O 0.3258(5) 0.1120(3) 0.4891(3) 0.0380(12) Uani 1 1 d . . .
O6 O 0.1797(5) 0.2378(4) 0.4730(3) 0.0346(11) Uani 1 1 d . . .
O7 O 0.1278(5) 0.1167(4) 0.3732(3) 0.0379(12) Uani 1 1 d . . .
O8 O 0.1011(5) 0.1900(4) 0.2345(3) 0.0342(11) Uani 1 1 d . . .
O9 O -0.0504(5) 0.0504(3) 0.7612(3) 0.0337(11) Uani 1 1 d . . .
O10 O 0.1207(5) -0.0532(3) 0.8161(3) 0.0370(11) Uani 1 1 d . . .
O11 O 0.2542(6) 0.1340(4) 0.6779(3) 0.0392(12) Uani 1 1 d . . .
O12 O 0.4158(5) 0.1097(4) 0.7568(3) 0.0373(12) Uani 1 1 d . . .
O13 O 0.4282(6) 0.0913(3) 0.9857(3) 0.0365(11) Uani 1 1 d . . .
O14 O 0.3569(6) 0.2053(4) 1.0409(3) 0.0377(12) Uani 1 1 d . . .
O15 O 0.6679(6) 0.2519(4) 0.9455(4) 0.0512(15) Uani 1 1 d . . .
O16 O 0.6030(7) 0.4071(5) 0.9201(4) 0.0586(16) Uani 1 1 d . . .
O17 O 0.4550(7) -0.0343(4) 0.3851(4) 0.0435(13) Uani 1 1 d . . .
H17B H 0.527(11) -0.058(7) 0.362(7) 0.052 Uiso 1 1 d . . .
H17A H 0.395(11) -0.075(8) 0.405(7) 0.065 Uiso 1 1 d . . .
O18 O 0.6828(6) 0.1320(4) 0.8303(5) 0.0478(15) Uani 1 1 d . . .
H18A H 0.671(11) 0.168(8) 0.860(7) 0.057 Uiso 1 1 d . . .
H18B H 0.757(11) 0.097(7) 0.838(7) 0.057 Uiso 1 1 d . . .
O19 O 0.6559(8) -0.0463(5) 0.8025(5) 0.0574(18) Uani 1 1 d . . .
H19B H 0.723(12) -0.011(8) 0.779(8) 0.069 Uiso 1 1 d . . .
H19C H 0.618(12) -0.043(8) 0.761(8) 0.069 Uiso 1 1 d . . .
O20 O 0.3385(7) -0.0756(5) 0.9178(4) 0.0496(15) Uani 1 1 d . . .
H20B H 0.302(11) -0.064(7) 0.873(7) 0.060 Uiso 1 1 d . . .
H20A H 0.373(11) -0.134(8) 0.935(7) 0.060 Uiso 1 1 d . . .
O21 O 0.0956(5) 0.0239(3) 0.5933(3) 0.0318(10) 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
C1 C6 1.426(10) . ?
C1 C2 1.438(12) . ?
C1 C13 1.505(10) . ?
C2 C3 1.362(10) . ?
C2 C14 1.497(10) . ?
C3 C4 1.410(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.405(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.433(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.447(11) . ?
C7 C8 1.385(10) . ?
C7 C12 1.392(10) . ?
C8 C9 1.393(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.383(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.442(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.430(10) . ?
C11 C16 1.500(10) . ?
C12 C15 1.500(10) . ?
C13 O1 1.220(9) . ?
C13 O2 1.290(8) . ?
C14 O3 1.200(9) . ?
C14 O4 1.236(9) . ?
C15 O5 1.231(8) . ?
C15 O6 1.247(9) . ?
C16 O7 1.173(8) . ?
C16 O8 1.342(8) . ?
C17 C18 1.374(10) . ?
C17 C22 1.426(10) . ?
C17 C30 1.463(11) . ?
C18 C19 1.404(11) . ?
C18 C29 1.490(10) . ?
C19 C20 1.373(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.433(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.415(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.479(10) . ?
C23 C28 1.398(10) . ?
C23 C24 1.419(9) . ?
C24 C25 1.462(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.327(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.437(10) . ?
C26 H26 0.9300 . ?
C27 C28 1.379(11) . ?
C27 C32 1.497(10) . ?
C28 C31 1.500(10) . ?
C29 O10 1.264(9) . ?
C29 O9 1.295(9) . ?
C30 O12 1.288(10) . ?
C30 O11 1.301(9) . ?
C31 O13 1.242(8) . ?
C31 O14 1.269(8) . ?
C32 O15 1.224(10) . ?
C32 O16 1.295(10) . ?
C33 N1 1.282(10) . ?
C33 C34 1.460(11) . ?
C33 H33 0.9300 . ?
C34 C35 1.467(11) . ?
C34 H34 0.9300 . ?
C35 C36 1.380(11) . ?
C35 C38 1.534(11) . ?
C36 C37 1.387(9) . ?
C36 H36 0.9300 . ?
C37 N1 1.331(9) . ?
C37 H37 0.9300 . ?
C38 C39 1.501(13) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.503(10) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.478(9) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C45 1.408(11) . ?
C41 C42 1.436(10) . ?
C42 C43 1.463(10) . ?
C42 H42 0.9300 . ?
C43 N2 1.272(10) . ?
C43 H43 0.9300 . ?
C44 N2 1.336(10) . ?
C44 C45 1.413(10) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
Cd1 O5 2.232(5) 2_656 ?
Cd1 O5 2.232(5) . ?
Cd1 O1 2.254(5) 2_656 ?
Cd1 O1 2.254(5) . ?
Cd1 O17 2.330(6) . ?
Cd1 O17 2.330(6) 2_656 ?
Cd2 O21 2.176(5) 2_556 ?
Cd2 O21 2.176(5) . ?
Cd2 O3 2.306(6) 1_455 ?
Cd2 O3 2.306(6) 2_656 ?
Cd2 O7 2.408(5) 2_556 ?
Cd2 O7 2.408(5) . ?
Cd3 O21 2.229(5) . ?
Cd3 O4 2.229(5) 1_455 ?
Cd3 O6 2.256(5) . ?
Cd3 N1 2.304(6) . ?
Cd3 O11 2.395(5) . ?
Cd3 O9 2.566(5) . ?
Cd4 O12 2.245(5) . ?
Cd4 O19 2.257(6) . ?
Cd4 O13 2.258(5) . ?
Cd4 O20 2.304(6) . ?
Cd4 O18 2.342(5) . ?
Cd4 O13 2.422(5) 2_657 ?
Cd5 O21 2.164(5) . ?
Cd5 O8 2.167(5) 2_556 ?
Cd5 O2 2.172(5) 2_656 ?
Cd5 O10 2.256(5) . ?
N2 H2 0.8600 . ?
O2 Cd5 2.172(5) 2_656 ?
O3 Cd2 2.306(6) 1_655 ?
O4 Cd3 2.229(5) 1_655 ?
O8 Cd5 2.167(5) 2_556 ?
O13 Cd4 2.422(5) 2_657 ?
O17 H17B 0.85(10) . ?
O17 H17A 0.85(11) . ?
O18 H18A 0.85(10) . ?
O18 H18B 0.85(11) . ?
O19 H19B 0.85(11) . ?
O19 H19C 0.85(12) . ?
O20 H20B 0.85(11) . ?
O20 H20A 0.85(11) . ?

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
C6 C1 C2 120.3(7) . . ?
C6 C1 C13 116.6(7) . . ?
C2 C1 C13 123.0(7) . . ?
C3 C2 C1 120.7(7) . . ?
C3 C2 C14 119.4(7) . . ?
C1 C2 C14 119.9(6) . . ?
C2 C3 C4 121.4(7) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 118.1(7) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
C4 C5 C6 123.1(7) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C1 C6 C5 116.2(7) . . ?
C1 C6 C7 120.7(7) . . ?
C5 C6 C7 123.1(7) . . ?
C8 C7 C12 120.6(7) . . ?
C8 C7 C6 120.2(7) . . ?
C12 C7 C6 119.1(7) . . ?
C7 C8 C9 120.6(7) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C10 C9 C8 121.5(7) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C11 118.2(7) . . ?
C9 C10 H10 120.9 . . ?
C11 C10 H10 120.9 . . ?
C12 C11 C10 119.7(7) . . ?
C12 C11 C16 119.3(6) . . ?
C10 C11 C16 121.0(7) . . ?
C7 C12 C11 119.2(7) . . ?
C7 C12 C15 118.3(7) . . ?
C11 C12 C15 122.5(7) . . ?
O1 C13 O2 123.1(7) . . ?
O1 C13 C1 121.7(6) . . ?
O2 C13 C1 115.2(6) . . ?
O3 C14 O4 124.0(7) . . ?
O3 C14 C2 118.2(7) . . ?
O4 C14 C2 117.7(6) . . ?
O5 C15 O6 123.4(7) . . ?
O5 C15 C12 120.6(7) . . ?
O6 C15 C12 116.0(6) . . ?
O7 C16 O8 121.9(7) . . ?
O7 C16 C11 124.0(7) . . ?
O8 C16 C11 114.0(6) . . ?
C18 C17 C22 117.6(7) . . ?
C18 C17 C30 124.2(8) . . ?
C22 C17 C30 118.1(6) . . ?
C17 C18 C19 122.7(7) . . ?
C17 C18 C29 119.4(7) . . ?
C19 C18 C29 117.7(7) . . ?
C20 C19 C18 120.2(7) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 119.5(7) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C22 C21 C20 119.1(7) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C21 C22 C17 120.7(7) . . ?
C21 C22 C23 117.4(6) . . ?
C17 C22 C23 121.7(6) . . ?
C28 C23 C24 121.3(6) . . ?
C28 C23 C22 122.7(6) . . ?
C24 C23 C22 115.2(6) . . ?
C23 C24 C25 116.4(7) . . ?
C23 C24 H24 121.8 . . ?
C25 C24 H24 121.8 . . ?
C26 C25 C24 122.2(7) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C25 C26 C27 119.7(6) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C26 120.6(6) . . ?
C28 C27 C32 121.2(6) . . ?
C26 C27 C32 118.0(6) . . ?
C27 C28 C23 119.7(7) . . ?
C27 C28 C31 119.8(6) . . ?
C23 C28 C31 120.4(6) . . ?
O10 C29 O9 122.2(6) . . ?
O10 C29 C18 118.3(6) . . ?
O9 C29 C18 119.5(6) . . ?
O12 C30 O11 118.6(7) . . ?
O12 C30 C17 122.4(7) . . ?
O11 C30 C17 118.5(7) . . ?
O13 C31 O14 123.6(7) . . ?
O13 C31 C28 120.3(6) . . ?
O14 C31 C28 115.5(6) . . ?
O15 C32 O16 123.4(8) . . ?
O15 C32 C27 122.2(8) . . ?
O16 C32 C27 114.4(7) . . ?
N1 C33 C34 122.7(7) . . ?
N1 C33 H33 118.6 . . ?
C34 C33 H33 118.6 . . ?
C33 C34 C35 116.3(7) . . ?
C33 C34 H34 121.9 . . ?
C35 C34 H34 121.9 . . ?
C36 C35 C34 116.6(7) . . ?
C36 C35 C38 122.0(7) . . ?
C34 C35 C38 121.3(7) . . ?
C35 C36 C37 120.9(7) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
N1 C37 C36 122.7(7) . . ?
N1 C37 H37 118.6 . . ?
C36 C37 H37 118.6 . . ?
C39 C38 C35 110.8(6) . . ?
C39 C38 H38A 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
C38 C39 C40 112.0(7) . . ?
C38 C39 H39A 109.2 . . ?
C40 C39 H39A 109.2 . . ?
C38 C39 H39B 109.2 . . ?
C40 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C41 C40 C39 111.6(6) . . ?
C41 C40 H40A 109.3 . . ?
C39 C40 H40A 109.3 . . ?
C41 C40 H40B 109.3 . . ?
C39 C40 H40B 109.3 . . ?
H40A C40 H40B 108.0 . . ?
C45 C41 C42 116.1(6) . . ?
C45 C41 C40 124.3(6) . . ?
C42 C41 C40 119.6(7) . . ?
C41 C42 C43 119.0(7) . . ?
C41 C42 H42 120.5 . . ?
C43 C42 H42 120.5 . . ?
N2 C43 C42 121.3(7) . . ?
N2 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
N2 C44 C45 122.8(7) . . ?
N2 C44 H44 118.6 . . ?
C45 C44 H44 118.6 . . ?
C41 C45 C44 119.2(6) . . ?
C41 C45 H45 120.4 . . ?
C44 C45 H45 120.4 . . ?
O5 Cd1 O5 180.000(1) 2_656 . ?
O5 Cd1 O1 96.53(18) 2_656 2_656 ?
O5 Cd1 O1 83.47(18) . 2_656 ?
O5 Cd1 O1 83.47(18) 2_656 . ?
O5 Cd1 O1 96.53(18) . . ?
O1 Cd1 O1 180.0(2) 2_656 . ?
O5 Cd1 O17 88.1(2) 2_656 . ?
O5 Cd1 O17 91.9(2) . . ?
O1 Cd1 O17 95.11(19) 2_656 . ?
O1 Cd1 O17 84.89(19) . . ?
O5 Cd1 O17 91.9(2) 2_656 2_656 ?
O5 Cd1 O17 88.1(2) . 2_656 ?
O1 Cd1 O17 84.89(19) 2_656 2_656 ?
O1 Cd1 O17 95.11(19) . 2_656 ?
O17 Cd1 O17 180.000(1) . 2_656 ?
O21 Cd2 O21 180.000(1) 2_556 . ?
O21 Cd2 O3 88.29(19) 2_556 1_455 ?
O21 Cd2 O3 91.71(19) . 1_455 ?
O21 Cd2 O3 91.71(19) 2_556 2_656 ?
O21 Cd2 O3 88.29(19) . 2_656 ?
O3 Cd2 O3 180.0(3) 1_455 2_656 ?
O21 Cd2 O7 93.55(18) 2_556 2_556 ?
O21 Cd2 O7 86.45(18) . 2_556 ?
O3 Cd2 O7 89.6(2) 1_455 2_556 ?
O3 Cd2 O7 90.4(2) 2_656 2_556 ?
O21 Cd2 O7 86.45(18) 2_556 . ?
O21 Cd2 O7 93.55(18) . . ?
O3 Cd2 O7 90.4(2) 1_455 . ?
O3 Cd2 O7 89.6(2) 2_656 . ?
O7 Cd2 O7 180.0(2) 2_556 . ?
O21 Cd3 O4 99.20(19) . 1_455 ?
O21 Cd3 O6 89.96(17) . . ?
O4 Cd3 O6 96.4(2) 1_455 . ?
O21 Cd3 N1 175.86(18) . . ?
O4 Cd3 N1 82.6(2) 1_455 . ?
O6 Cd3 N1 93.54(19) . . ?
O21 Cd3 O11 91.65(18) . . ?
O4 Cd3 O11 165.9(2) 1_455 . ?
O6 Cd3 O11 92.57(19) . . ?
N1 Cd3 O11 85.99(19) . . ?
O21 Cd3 O9 77.90(16) . . ?
O4 Cd3 O9 89.71(19) 1_455 . ?
O6 Cd3 O9 167.18(16) . . ?
N1 Cd3 O9 98.44(18) . . ?
O11 Cd3 O9 83.77(18) . . ?
O12 Cd4 O19 87.4(2) . . ?
O12 Cd4 O13 113.39(18) . . ?
O19 Cd4 O13 156.3(3) . . ?
O12 Cd4 O20 84.8(2) . . ?
O19 Cd4 O20 95.2(3) . . ?
O13 Cd4 O20 97.9(2) . . ?
O12 Cd4 O18 92.8(2) . . ?
O19 Cd4 O18 80.0(3) . . ?
O13 Cd4 O18 87.4(2) . . ?
O20 Cd4 O18 174.7(2) . . ?
O12 Cd4 O13 165.13(18) . 2_657 ?
O19 Cd4 O13 88.8(2) . 2_657 ?
O13 Cd4 O13 73.87(19) . 2_657 ?
O20 Cd4 O13 81.3(2) . 2_657 ?
O18 Cd4 O13 100.7(2) . 2_657 ?
O21 Cd5 O8 124.68(18) . 2_556 ?
O21 Cd5 O2 103.85(18) . 2_656 ?
O8 Cd5 O2 94.16(19) 2_556 2_656 ?
O21 Cd5 O10 104.66(18) . . ?
O8 Cd5 O10 113.26(18) 2_556 . ?
O2 Cd5 O10 116.1(2) 2_656 . ?
C33 N1 C37 120.6(7) . . ?
C33 N1 Cd3 122.8(5) . . ?
C37 N1 Cd3 116.6(5) . . ?
C43 N2 C44 121.3(6) . . ?
C43 N2 H2 119.4 . . ?
C44 N2 H2 119.4 . . ?
C13 O1 Cd1 137.1(5) . . ?
C13 O2 Cd5 112.7(4) . 2_656 ?
C14 O3 Cd2 145.1(5) . 1_655 ?
C14 O4 Cd3 132.2(5) . 1_655 ?
C15 O5 Cd1 146.4(5) . . ?
C15 O6 Cd3 120.4(4) . . ?
C16 O7 Cd2 163.3(5) . . ?
C16 O8 Cd5 107.9(4) . 2_556 ?
C29 O9 Cd3 104.2(4) . . ?
C29 O10 Cd5 103.6(4) . . ?
C30 O11 Cd3 141.2(5) . . ?
C30 O12 Cd4 128.7(5) . . ?
C31 O13 Cd4 128.5(5) . . ?
C31 O13 Cd4 120.9(4) . 2_657 ?
Cd4 O13 Cd4 106.13(19) . 2_657 ?
Cd1 O17 H17B 109(7) . . ?
Cd1 O17 H17A 109(7) . . ?
H17B O17 H17A 109(9) . . ?
Cd4 O18 H18A 109(7) . . ?
Cd4 O18 H18B 109(7) . . ?
H18A O18 H18B 109(10) . . ?
Cd4 O19 H19B 106(8) . . ?
Cd4 O19 H19C 105(8) . . ?
H19B O19 H19C 106(10) . . ?
Cd4 O20 H20B 109(7) . . ?
Cd4 O20 H20A 109(7) . . ?
H20B O20 H20A 109(10) . . ?
Cd5 O21 Cd2 108.1(2) . . ?
Cd5 O21 Cd3 114.8(2) . . ?
Cd2 O21 Cd3 120.0(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O19 H19B O9 0.85(11) 2.53(12) 3.331(10) 158(11) 1_655
O18 H18B O9 0.85(11) 2.27(11) 2.986(8) 142(9) 1_655
O19 H19C O17 0.85(12) 2.48(12) 3.276(10) 157(10) 2_656
O17 H17A O3 0.85(11) 2.46(11) 3.205(9) 147(9) 2_656
O17 H17B O11 0.85(10) 2.42(11) 3.258(9) 170(9) 2_656
O17 H17B O12 0.85(10) 2.34(10) 2.998(8) 134(9) 2_656
O20 H20B O10 0.85(11) 2.21(11) 2.978(8) 150(9) .
O18 H18A O15 0.85(10) 2.25(11) 3.090(10) 171(10) .
N2 H2 O16 0.86 1.70 2.553(9) 173.7 2_667

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.765
_refine_diff_density_min         -1.281
_refine_diff_density_rms         0.154

################################ end

data_5
_database_code_depnum_ccdc_archive 'CCDC 685458'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H22 Cd2 N4 O9'
_chemical_formula_sum            'C30 H22 Cd2 N4 O9'
_chemical_formula_weight         803.32

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           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                   10.0622(6)
_cell_length_b                   11.1733(7)
_cell_length_c                   13.2450(8)
_cell_angle_alpha                89.4170(10)
_cell_angle_beta                 75.1850(10)
_cell_angle_gamma                76.9370(10)
_cell_volume                     1400.56(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             796
_exptl_absorpt_coefficient_mu    1.581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_T_max  0.78
_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            7761
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0856
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5416
_reflns_number_gt                3861
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0053P)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         5416
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0643
_refine_ls_wR_factor_gt          0.0594
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_restrained_S_all      0.934
_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
C1 C 0.1228(4) 0.6780(4) 0.1664(4) 0.0242(11) Uani 1 1 d . . .
C2 C 0.0949(4) 0.7608(4) 0.0908(3) 0.0251(11) Uani 1 1 d . . .
C3 C 0.0946(4) 0.8838(4) 0.1077(4) 0.0334(12) Uani 1 1 d . . .
H3 H 0.0767 0.9401 0.0579 0.040 Uiso 1 1 calc R . .
C4 C 0.1209(4) 0.9227(4) 0.1978(4) 0.0355(12) Uani 1 1 d . . .
H4 H 0.1117 1.0060 0.2118 0.043 Uiso 1 1 calc R . .
C5 C 0.1604(4) 0.8383(4) 0.2664(4) 0.0325(12) Uani 1 1 d . . .
H5 H 0.1841 0.8644 0.3246 0.039 Uiso 1 1 calc R . .
C6 C 0.1659(4) 0.7145(4) 0.2508(3) 0.0243(11) Uani 1 1 d . . .
C7 C 0.2325(4) 0.6235(4) 0.3168(3) 0.0243(11) Uani 1 1 d . . .
C8 C 0.3768(4) 0.5679(4) 0.2792(3) 0.0240(10) Uani 1 1 d . . .
C9 C 0.4481(4) 0.4869(4) 0.3393(3) 0.0257(11) Uani 1 1 d . . .
C10 C 0.3743(4) 0.4610(4) 0.4370(4) 0.0293(11) Uani 1 1 d . . .
H10 H 0.4210 0.4077 0.4778 0.035 Uiso 1 1 calc R . .
C11 C 0.2304(5) 0.5141(4) 0.4751(4) 0.0371(13) Uani 1 1 d . . .
H11 H 0.1812 0.4960 0.5408 0.044 Uiso 1 1 calc R . .
C12 C 0.1612(5) 0.5942(4) 0.4143(4) 0.0333(12) Uani 1 1 d . . .
H12 H 0.0651 0.6288 0.4396 0.040 Uiso 1 1 calc R . .
C13 C 0.0917(5) 0.5517(4) 0.1698(3) 0.0255(11) Uani 1 1 d . . .
C14 C 0.0787(4) 0.7191(5) -0.0117(4) 0.0304(12) Uani 1 1 d . . .
C15 C 0.4542(4) 0.5929(5) 0.1716(4) 0.0307(12) Uani 1 1 d . . .
C16 C 0.6056(5) 0.4347(5) 0.3014(4) 0.0315(12) Uani 1 1 d . . .
C17 C 0.1370(5) 0.2625(5) 0.3219(4) 0.0369(13) Uani 1 1 d . . .
H17 H 0.1966 0.3088 0.2835 0.044 Uiso 1 1 calc R . .
N3 N 0.1722(4) 0.1821(3) 0.3898(3) 0.0254(9) Uani 1 1 d . . .
C18 C 0.0597(5) 0.1335(5) 0.4303(4) 0.0399(13) Uani 1 1 d . . .
H18 H 0.0541 0.0741 0.4799 0.048 Uiso 1 1 calc R . .
C19 C -0.0436(5) 0.1878(5) 0.3846(4) 0.0407(13) Uani 1 1 d . . .
H19 H -0.1333 0.1721 0.3983 0.049 Uiso 1 1 calc R . .
C20 C 0.3124(5) 0.1413(5) 0.4092(4) 0.0399(13) Uani 1 1 d . . .
H20A H 0.3634 0.2059 0.3919 0.048 Uiso 1 1 calc R . .
H20B H 0.3650 0.0694 0.3639 0.048 Uiso 1 1 calc R . .
C21 C 0.3030(5) 0.1104(5) 0.5211(4) 0.0351(13) Uani 1 1 d . . .
C22 C 0.2602(5) 0.2025(5) 0.5990(4) 0.0465(15) Uani 1 1 d . . .
H22 H 0.2372 0.2841 0.5819 0.056 Uiso 1 1 calc R . .
C23 C 0.2512(5) 0.1752(5) 0.7010(4) 0.0465(15) Uani 1 1 d . . .
H23 H 0.2210 0.2387 0.7524 0.056 Uiso 1 1 calc R . .
C24 C 0.2859(5) 0.0558(5) 0.7291(4) 0.0362(13) Uani 1 1 d . . .
C25 C 0.3258(5) -0.0377(5) 0.6521(4) 0.0394(13) Uani 1 1 d . . .
H25 H 0.3468 -0.1195 0.6693 0.047 Uiso 1 1 calc R . .
C26 C 0.3341(5) -0.0084(5) 0.5495(4) 0.0394(13) Uani 1 1 d . . .
H26 H 0.3617 -0.0716 0.4980 0.047 Uiso 1 1 calc R . .
C27 C 0.2716(5) 0.0258(5) 0.8421(4) 0.0415(14) Uani 1 1 d . . .
H27A H 0.2433 0.1020 0.8846 0.050 Uiso 1 1 calc R . .
H27B H 0.1973 -0.0184 0.8639 0.050 Uiso 1 1 calc R . .
N4 N 0.4020(4) -0.0482(3) 0.8615(3) 0.0271(9) Uani 1 1 d . . .
C29 C 0.5204(5) -0.0110(5) 0.8615(4) 0.0423(14) Uani 1 1 d . . .
H29 H 0.5374 0.0666 0.8471 0.051 Uiso 1 1 calc R . .
C30 C 0.6095(5) -0.1096(5) 0.8869(4) 0.0397(13) Uani 1 1 d . . .
H30 H 0.6996 -0.1105 0.8933 0.048 Uiso 1 1 calc R . .
C28 C 0.4209(5) -0.1625(5) 0.8855(4) 0.0402(14) Uani 1 1 d . . .
H28 H 0.3531 -0.2083 0.8909 0.048 Uiso 1 1 calc R . .
Cd1 Cd -0.10605(3) 0.37488(3) 0.20688(3) 0.02839(10) Uani 1 1 d . . .
Cd2 Cd 0.38753(3) 0.38519(3) 0.02713(3) 0.02840(10) Uani 1 1 d . . .
N1 N 0.0054(4) 0.2691(4) 0.3154(3) 0.0323(10) Uani 1 1 d . . .
N2 N 0.5478(4) -0.2074(4) 0.9017(3) 0.0339(10) Uani 1 1 d . . .
O1 O -0.0359(3) 0.5519(3) 0.2086(3) 0.0355(8) Uani 1 1 d . . .
O2 O 0.1857(3) 0.4542(3) 0.1454(2) 0.0306(8) Uani 1 1 d . . .
O3 O 0.0706(3) 0.6104(3) -0.0245(3) 0.0422(9) Uani 1 1 d . . .
O4 O 0.0814(4) 0.7908(3) -0.0853(3) 0.0569(11) Uani 1 1 d . . .
O5 O 0.5063(3) 0.5013(3) 0.1046(2) 0.0387(9) Uani 1 1 d . . .
O6 O 0.4662(3) 0.6976(3) 0.1478(3) 0.0485(10) Uani 1 1 d . . .
O7 O 0.6574(3) 0.3297(3) 0.3198(3) 0.0566(11) Uani 1 1 d . . .
O8 O 0.6779(3) 0.5053(3) 0.2518(3) 0.0442(10) Uani 1 1 d . . .
O9 O 0.2367(3) 0.3460(3) -0.0675(2) 0.0417(9) Uani 1 1 d . . .
H9B H 0.1531 0.3862 -0.0389 0.050 Uiso 1 1 d R . .
H9C H 0.2627 0.3683 -0.1297 0.050 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.394(6) . ?
C1 C2 1.395(6) . ?
C1 C13 1.510(6) . ?
C2 C3 1.394(6) . ?
C2 C14 1.498(6) . ?
C3 C4 1.381(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.368(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.387(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.490(6) . ?
C7 C12 1.383(6) . ?
C7 C8 1.404(5) . ?
C8 C9 1.397(6) . ?
C8 C15 1.496(6) . ?
C9 C10 1.381(6) . ?
C9 C16 1.512(6) . ?
C10 C11 1.396(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.386(6) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 O2 1.253(5) . ?
C13 O1 1.255(5) . ?
C14 O3 1.252(5) . ?
C14 O4 1.255(6) . ?
C14 Cd1 2.724(5) 2_565 ?
C15 O6 1.232(5) . ?
C15 O5 1.283(5) . ?
C15 Cd2 2.746(5) 2_665 ?
C16 O7 1.220(5) . ?
C16 O8 1.260(6) . ?
C17 N3 1.320(6) . ?
C17 N1 1.334(5) . ?
C17 H17 0.9300 . ?
N3 C18 1.351(6) . ?
N3 C20 1.468(5) . ?
C18 C19 1.357(6) . ?
C18 H18 0.9300 . ?
C19 N1 1.365(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.503(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C26 1.365(6) . ?
C21 C22 1.379(7) . ?
C22 C23 1.367(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.373(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.384(6) . ?
C24 C27 1.507(6) . ?
C25 C26 1.381(7) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 N4 1.466(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
N4 C28 1.297(6) . ?
N4 C29 1.347(6) . ?
C29 C30 1.353(6) . ?
C29 H29 0.9300 . ?
C30 N2 1.363(6) . ?
C30 H30 0.9300 . ?
C28 N2 1.333(5) . ?
C28 H28 0.9300 . ?
Cd1 N1 2.217(4) . ?
Cd1 O1 2.248(3) . ?
Cd1 O8 2.264(3) 1_455 ?
Cd1 O3 2.359(3) 2_565 ?
Cd1 O4 2.394(4) 2_565 ?
Cd1 O7 2.620(4) 1_455 ?
Cd1 C14 2.724(5) 2_565 ?
Cd2 O2 2.205(3) . ?
Cd2 N2 2.224(4) 2_656 ?
Cd2 O9 2.314(3) . ?
Cd2 O5 2.326(3) 2_665 ?
Cd2 O5 2.350(3) . ?
Cd2 O6 2.465(3) 2_665 ?
Cd2 C15 2.746(5) 2_665 ?
N2 Cd2 2.224(4) 2_656 ?
O3 Cd1 2.359(3) 2_565 ?
O4 Cd1 2.394(4) 2_565 ?
O5 Cd2 2.326(3) 2_665 ?
O6 Cd2 2.465(3) 2_665 ?
O7 Cd1 2.620(4) 1_655 ?
O8 Cd1 2.264(3) 1_655 ?
O9 H9B 0.8499 . ?
O9 H9C 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 120.4(4) . . ?
C6 C1 C13 116.2(4) . . ?
C2 C1 C13 123.0(4) . . ?
C3 C2 C1 118.7(4) . . ?
C3 C2 C14 119.3(4) . . ?
C1 C2 C14 121.7(4) . . ?
C4 C3 C2 120.5(5) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 119.8(5) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 121.2(4) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 118.6(4) . . ?
C5 C6 C7 119.2(4) . . ?
C1 C6 C7 121.8(4) . . ?
C12 C7 C8 118.4(4) . . ?
C12 C7 C6 123.6(4) . . ?
C8 C7 C6 117.9(4) . . ?
C9 C8 C7 121.1(4) . . ?
C9 C8 C15 119.6(4) . . ?
C7 C8 C15 119.3(4) . . ?
C10 C9 C8 119.1(4) . . ?
C10 C9 C16 120.2(4) . . ?
C8 C9 C16 120.6(4) . . ?
C9 C10 C11 120.7(4) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 119.5(4) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C7 C12 C11 121.2(4) . . ?
C7 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
O2 C13 O1 122.3(4) . . ?
O2 C13 C1 123.5(4) . . ?
O1 C13 C1 113.9(4) . . ?
O3 C14 O4 120.7(5) . . ?
O3 C14 C2 119.3(5) . . ?
O4 C14 C2 119.9(5) . . ?
O3 C14 Cd1 59.9(3) . 2_565 ?
O4 C14 Cd1 61.5(3) . 2_565 ?
C2 C14 Cd1 168.6(3) . 2_565 ?
O6 C15 O5 121.3(5) . . ?
O6 C15 C8 121.3(4) . . ?
O5 C15 C8 117.4(5) . . ?
O6 C15 Cd2 63.9(3) . 2_665 ?
O5 C15 Cd2 57.6(2) . 2_665 ?
C8 C15 Cd2 174.2(4) . 2_665 ?
O7 C16 O8 123.0(4) . . ?
O7 C16 C9 120.5(5) . . ?
O8 C16 C9 116.5(4) . . ?
N3 C17 N1 111.5(4) . . ?
N3 C17 H17 124.2 . . ?
N1 C17 H17 124.2 . . ?
C17 N3 C18 107.4(4) . . ?
C17 N3 C20 126.6(4) . . ?
C18 N3 C20 125.6(4) . . ?
N3 C18 C19 107.0(4) . . ?
N3 C18 H18 126.5 . . ?
C19 C18 H18 126.5 . . ?
C18 C19 N1 109.0(4) . . ?
C18 C19 H19 125.5 . . ?
N1 C19 H19 125.5 . . ?
N3 C20 C21 112.0(4) . . ?
N3 C20 H20A 109.2 . . ?
C21 C20 H20A 109.2 . . ?
N3 C20 H20B 109.2 . . ?
C21 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C26 C21 C22 117.8(5) . . ?
C26 C21 C20 121.7(5) . . ?
C22 C21 C20 120.4(5) . . ?
C23 C22 C21 120.9(5) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 121.2(5) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C25 118.5(5) . . ?
C23 C24 C27 121.1(5) . . ?
C25 C24 C27 120.3(5) . . ?
C26 C25 C24 119.4(5) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C21 C26 C25 122.1(5) . . ?
C21 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
N4 C27 C24 113.5(4) . . ?
N4 C27 H27A 108.9 . . ?
C24 C27 H27A 108.9 . . ?
N4 C27 H27B 108.9 . . ?
C24 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C28 N4 C29 107.7(4) . . ?
C28 N4 C27 124.9(4) . . ?
C29 N4 C27 127.4(4) . . ?
N4 C29 C30 106.0(5) . . ?
N4 C29 H29 127.0 . . ?
C30 C29 H29 127.0 . . ?
C29 C30 N2 110.0(4) . . ?
C29 C30 H30 125.0 . . ?
N2 C30 H30 125.0 . . ?
N4 C28 N2 112.9(5) . . ?
N4 C28 H28 123.6 . . ?
N2 C28 H28 123.6 . . ?
N1 Cd1 O1 100.48(13) . . ?
N1 Cd1 O8 126.26(13) . 1_455 ?
O1 Cd1 O8 81.77(11) . 1_455 ?
N1 Cd1 O3 137.42(12) . 2_565 ?
O1 Cd1 O3 87.55(12) . 2_565 ?
O8 Cd1 O3 96.18(12) 1_455 2_565 ?
N1 Cd1 O4 98.26(13) . 2_565 ?
O1 Cd1 O4 138.50(12) . 2_565 ?
O8 Cd1 O4 115.18(12) 1_455 2_565 ?
O3 Cd1 O4 54.56(12) 2_565 2_565 ?
N1 Cd1 O7 88.89(13) . 1_455 ?
O1 Cd1 O7 126.51(11) . 1_455 ?
O8 Cd1 O7 52.40(11) 1_455 1_455 ?
O3 Cd1 O7 119.59(12) 2_565 1_455 ?
O4 Cd1 O7 90.37(12) 2_565 1_455 ?
N1 Cd1 C14 121.24(14) . 2_565 ?
O1 Cd1 C14 114.12(14) . 2_565 ?
O8 Cd1 C14 105.28(13) 1_455 2_565 ?
O3 Cd1 C14 27.32(12) 2_565 2_565 ?
O4 Cd1 C14 27.42(13) 2_565 2_565 ?
O7 Cd1 C14 104.44(13) 1_455 2_565 ?
O2 Cd2 N2 97.07(12) . 2_656 ?
O2 Cd2 O9 81.63(11) . . ?
N2 Cd2 O9 103.89(13) 2_656 . ?
O2 Cd2 O5 125.56(11) . 2_665 ?
N2 Cd2 O5 136.40(12) 2_656 2_665 ?
O9 Cd2 O5 92.16(11) . 2_665 ?
O2 Cd2 O5 92.56(11) . . ?
N2 Cd2 O5 98.01(13) 2_656 . ?
O9 Cd2 O5 157.86(11) . . ?
O5 Cd2 O5 73.81(12) 2_665 . ?
O2 Cd2 O6 154.15(11) . 2_665 ?
N2 Cd2 O6 91.86(12) 2_656 2_665 ?
O9 Cd2 O6 72.67(11) . 2_665 ?
O5 Cd2 O6 54.38(11) 2_665 2_665 ?
O5 Cd2 O6 110.21(12) . 2_665 ?
O2 Cd2 C15 145.93(12) . 2_665 ?
N2 Cd2 C15 115.25(14) 2_656 2_665 ?
O9 Cd2 C15 80.46(12) . 2_665 ?
O5 Cd2 C15 27.75(12) 2_665 2_665 ?
O5 Cd2 C15 93.24(14) . 2_665 ?
O6 Cd2 C15 26.67(12) 2_665 2_665 ?
C17 N1 C19 105.1(4) . . ?
C17 N1 Cd1 128.3(3) . . ?
C19 N1 Cd1 126.4(3) . . ?
C28 N2 C30 103.4(4) . . ?
C28 N2 Cd2 125.4(4) . 2_656 ?
C30 N2 Cd2 129.7(3) . 2_656 ?
C13 O1 Cd1 119.0(3) . . ?
C13 O2 Cd2 138.6(3) . . ?
C14 O3 Cd1 92.8(3) . 2_565 ?
C14 O4 Cd1 91.1(3) . 2_565 ?
C15 O5 Cd2 94.7(3) . 2_665 ?
C15 O5 Cd2 128.8(3) . . ?
Cd2 O5 Cd2 106.19(12) 2_665 . ?
C15 O6 Cd2 89.5(3) . 2_665 ?
C16 O7 Cd1 84.3(3) . 1_655 ?
C16 O8 Cd1 100.1(3) . 1_655 ?
Cd2 O9 H9B 109.2 . . ?
Cd2 O9 H9C 109.3 . . ?
H9B O9 H9C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H9B O3 0.85 2.18 2.947(4) 149.4 2_565
O9 H9B O3 0.85 2.45 3.026(4) 126.1 .
O9 H9C O8 0.85 2.19 2.991(5) 156.3 2_665

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.587
_refine_diff_density_min         -1.091
_refine_diff_density_rms         0.129

##################################### end


