#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/18/8101839.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8101839
loop_
_publ_author_name
'A.-Y. Fu'
'D.-Q. Wang'
_publ_section_title
;
Crystal structure of tetraammonium bis[(pyridine-2,6-dicarboxylato-
O,N,O')cadmate(II)] pentahydrate, (NH₄)₄[Cd(C₇H₃NO₄)₂]
₂ · 5H₂O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              503
_journal_page_last               505
_journal_volume                  220
_journal_year                    2005
_chemical_formula_moiety         '2(C14 H6 Cd N2 O8), 4(H4 N), 5(H2 O)'
_chemical_formula_structural     '(NH4)4[Cd(C7H3NO4)2]2 &#x00B7; 5H2O'
_chemical_formula_sum            'C14 H19 Cd N4 O10.5'
_chemical_formula_weight         523.74
_chemical_name_systematic
; 
 tetraammoninium bis[(pyridine-2,6-dicarboxylato-O,O',N)cadmate(II)]
 pentahydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.695(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.440(5)
_cell_length_b                   16.586(5)
_cell_length_c                   15.332(5)
_cell_measurement_reflns_used    2600
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      22.747
_cell_measurement_theta_min      2.659
_cell_volume                     3767(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       phi/omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_sigmaI/netI    0.0861
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16725
_diffrn_reflns_theta_full        23.42
_diffrn_reflns_theta_max         23.42
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    1.226
_exptl_absorpt_correction_T_max  0.8872
_exptl_absorpt_correction_T_min  0.7492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.312
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         5426
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0607P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1386
_reflns_number_gt                3130
_reflns_number_total             5426
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1613.cff
_cod_data_source_block           011214a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P12(1)/c1
_cod_original_formula_sum        'C28 H38 Cd2 N8 O21 '
_cod_database_code               8101839
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.96946(4) 0.72283(4) 0.69564(5) 0.0379(2) Uani 1 4 e d . . .
Cd2 Cd 0.54362(4) 0.21155(4) 0.36756(4) 0.0374(2) Uani 1 4 e d . . .
N1 N 0.9074(4) 0.6828(4) 0.7914(5) 0.0291(16) Uani 1 4 e d . . .
N2 N 1.0490(4) 0.7637(4) 0.6168(5) 0.0291(17) Uani 1 4 e d . . .
N3 N 0.4776(5) 0.1871(4) 0.4653(4) 0.0311(17) Uani 1 4 e d . . .
N4 N 0.6189(4) 0.2459(4) 0.2820(4) 0.0290(16) Uani 1 4 e d . . .
N5 N 0.5027(4) 0.4450(4) 0.3104(5) 0.0415(19) Uani 1 4 e d . . .
H29 H 0.5404 0.4573 0.2896 0.050 Uiso 1 4 e d R . .
H30 H 0.4673 0.4075 0.2788 0.050 Uiso 1 4 e d R . .
H31 H 0.5313 0.4279 0.3705 0.050 Uiso 1 4 e d R . .
H32 H 0.4719 0.4866 0.3123 0.050 Uiso 1 4 e d R . .
N6 N 0.7054(5) 0.9973(4) 0.4047(5) 0.059(2) Uani 1 4 e d . . .
H33 H 0.7464 1.0337 0.4223 0.071 Uiso 1 4 e d R . .
H34 H 0.7179 0.9629 0.4491 0.071 Uiso 1 4 e d R . .
H35 H 0.6987 0.9768 0.3515 0.071 Uiso 1 4 e d R . .
H36 H 0.6549 1.0211 0.3955 0.071 Uiso 1 4 e d R . .
N7 N 0.8672(5) 0.0171(4) 0.8152(5) 0.052(2) Uani 1 4 e d . . .
H37 H 0.8833 -0.0240 0.8547 0.062 Uiso 1 4 e d R . .
H38 H 0.8915 0.0121 0.7769 0.062 Uiso 1 4 e d R . .
H39 H 0.8894 0.0595 0.8505 0.062 Uiso 1 4 e d R . .
H40 H 0.8108 0.0197 0.7870 0.062 Uiso 1 4 e d R . .
N8 N 0.7455(4) 0.6034(4) 0.4916(5) 0.049(2) Uani 1 4 e d . . .
H41 H 0.7531 0.5698 0.5380 0.059 Uiso 1 4 e d R . .
H42 H 0.7961 0.6258 0.5034 0.059 Uiso 1 4 e d R . .
H43 H 0.7079 0.6392 0.4903 0.059 Uiso 1 4 e d R . .
H44 H 0.7262 0.5775 0.4386 0.059 Uiso 1 4 e d R . .
O1 O 0.8431(4) 0.8019(3) 0.6633(4) 0.0451(16) Uani 1 4 e d . . .
O2 O 0.7496(4) 0.8395(4) 0.7252(5) 0.0528(17) Uani 1 4 e d . . .
O3 O 1.0437(4) 0.6047(4) 0.7784(5) 0.0544(18) Uani 1 4 e d . . .
O4 O 1.0493(4) 0.5157(4) 0.8884(5) 0.063(2) Uani 1 4 e d . . .
O5 O 1.0632(4) 0.8302(4) 0.7802(4) 0.0481(17) Uani 1 4 e d . . .
O6 O 1.1516(5) 0.9276(4) 0.7692(4) 0.0561(19) Uani 1 4 e d . . .
O7 O 0.9275(4) 0.6451(3) 0.5553(4) 0.0402(15) Uani 1 4 e d . . .
O8 O 0.9666(4) 0.6120(4) 0.4362(4) 0.0509(18) Uani 1 4 e d . . .
O9 O 0.6168(4) 0.1028(4) 0.4694(5) 0.0545(18) Uani 1 4 e d . . .
O10 O 0.6223(4) 0.0282(4) 0.5925(4) 0.0493(17) Uani 1 4 e d . . .
O11 O 0.4238(4) 0.3019(3) 0.3311(4) 0.0432(16) Uani 1 4 e d . . .
O12 O 0.3240(4) 0.3473(4) 0.3803(4) 0.0440(16) Uani 1 4 e d . . .
O13 O 0.4955(4) 0.1296(4) 0.2287(4) 0.0480(17) Uani 1 4 e d . . .
O14 O 0.5168(4) 0.1024(3) 0.0976(4) 0.0472(17) Uani 1 4 e d . . .
O15 O 0.6462(4) 0.3174(3) 0.4484(4) 0.0426(16) Uani 1 4 e d . . .
O16 O 0.7270(4) 0.4142(3) 0.4248(4) 0.0385(15) Uani 1 4 e d . . .
O17 O 0.8919(4) 0.4698(4) 0.5758(4) 0.0577(19) Uani 1 4 e d . . .
H45 H 0.8434 0.4557 0.5277 0.069 Uiso 1 4 e d R . .
H46 H 0.8956 0.5205 0.5721 0.069 Uiso 1 4 e d R . .
O18 O 0.7861(3) 0.9641(3) 0.6061(4) 0.0372(15) Uani 1 4 e d . . .
H47 H 0.8359 0.9876 0.6327 0.045 Uiso 1 4 e d R . .
H48 H 0.7951 0.9163 0.5964 0.045 Uiso 1 4 e d R . .
O19 O 0.6162(3) 0.4820(3) 0.5093(3) 0.0287(13) Uani 1 4 e d . . .
H49 H 0.5986 0.5286 0.5104 0.034 Uiso 1 4 e d R . .
H50 H 0.6598 0.4720 0.5626 0.034 Uiso 1 4 e d R . .
O20 O 0.7032(4) 0.9882(4) 0.2244(5) 0.064(2) Uani 1 4 e d . . .
H51 H 0.7551 1.0053 0.2299 0.077 Uiso 1 4 e d R . .
H52 H 0.7028 0.9389 0.2057 0.077 Uiso 1 4 e d R . .
O21 O 0.6614(4) 0.5418(4) 0.2785(4) 0.0576(19) Uani 1 4 e d . . .
H53 H 0.6454 0.5156 0.2255 0.069 Uiso 1 4 e d R . .
H54 H 0.6135 0.5680 0.2707 0.069 Uiso 1 4 e d R . .
C1 C 0.8097(6) 0.7964(6) 0.7218(6) 0.039(2) Uani 1 4 e d . . .
C2 C 0.8429(5) 0.7279(5) 0.7953(6) 0.029(2) Uani 1 4 e d . . .
C3 C 0.8119(6) 0.7131(6) 0.8650(7) 0.045(2) Uani 1 4 e d . . .
H3 H 0.7673 0.7455 0.8687 0.054 Uiso 1 4 e calc R . .
C4 C 0.8474(6) 0.6509(6) 0.9273(6) 0.044(2) Uani 1 4 e d . . .
H4 H 0.8275 0.6409 0.9746 0.053 Uiso 1 4 e calc R . .
C5 C 0.9134(6) 0.6020(6) 0.9213(6) 0.048(3) Uani 1 4 e d . . .
H5 H 0.9375 0.5586 0.9629 0.057 Uiso 1 4 e calc R . .
C6 C 0.9424(6) 0.6209(5) 0.8494(6) 0.034(2) Uani 1 4 e d . . .
C7 C 1.0171(6) 0.5753(6) 0.8393(7) 0.045(2) Uani 1 4 e d . . .
C8 C 1.1069(6) 0.8647(5) 0.7414(6) 0.036(2) Uani 1 4 e d . . .
C9 C 1.1038(5) 0.8260(5) 0.6495(6) 0.030(2) Uani 1 4 e d . . .
C10 C 1.1544(6) 0.8524(5) 0.6022(6) 0.037(2) Uani 1 4 e d . . .
H10 H 1.1916 0.8976 0.6225 0.045 Uiso 1 4 e calc R . .
C11 C 1.1460(6) 0.8077(5) 0.5239(6) 0.035(2) Uani 1 4 e d . . .
H11 H 1.1809 0.8225 0.4923 0.042 Uiso 1 4 e calc R . .
C12 C 1.0925(6) 0.7455(6) 0.4900(6) 0.040(2) Uani 1 4 e d . . .
H12 H 1.0885 0.7179 0.4355 0.048 Uiso 1 4 e calc R . .
C13 C 1.0417(5) 0.7221(5) 0.5384(5) 0.029(2) Uani 1 4 e d . . .
C14 C 0.9734(5) 0.6542(5) 0.5076(6) 0.036(2) Uani 1 4 e d . . .
C15 C 0.5892(6) 0.0823(5) 0.5312(7) 0.039(2) Uani 1 4 e d . . .
C16 C 0.5094(5) 0.1295(5) 0.5304(6) 0.030(2) Uani 1 4 e d . . .
C17 C 0.4751(6) 0.1177(5) 0.5970(6) 0.038(2) Uani 1 4 e d . . .
H17 H 0.4988 0.0777 0.6439 0.045 Uiso 1 4 e calc R . .
C18 C 0.4068(6) 0.1645(5) 0.5935(6) 0.042(2) Uani 1 4 e d . . .
H18 H 0.3803 0.1546 0.6350 0.050 Uiso 1 4 e calc R . .
C19 C 0.3755(5) 0.2288(6) 0.5267(6) 0.043(3) Uani 1 4 e d . . .
H19 H 0.3330 0.2654 0.5274 0.051 Uiso 1 4 e calc R . .
C20 C 0.4108(5) 0.2345(5) 0.4609(6) 0.029(2) Uani 1 4 e d . . .
C21 C 0.3838(6) 0.3006(5) 0.3846(6) 0.031(2) Uani 1 4 e d . . .
C22 C 0.5334(6) 0.1404(5) 0.1731(6) 0.033(2) Uani 1 4 e d . . .
C23 C 0.6071(5) 0.2039(5) 0.2043(5) 0.027(2) Uani 1 4 e d . . .
C24 C 0.6572(6) 0.2198(5) 0.1538(6) 0.036(2) Uani 1 4 e d . . .
H24 H 0.6487 0.1893 0.0996 0.043 Uiso 1 4 e calc R . .
C25 C 0.7200(6) 0.2810(5) 0.1841(6) 0.039(2) Uani 1 4 e d . . .
H25 H 0.7553 0.2920 0.1517 0.047 Uiso 1 4 e calc R . .
C26 C 0.7294(5) 0.3265(5) 0.2652(6) 0.032(2) Uani 1 4 e d . . .
H26 H 0.7693 0.3697 0.2863 0.038 Uiso 1 4 e calc R . .
C27 C 0.6784(5) 0.3057(5) 0.3126(6) 0.029(2) Uani 1 4 e d . . .
C28 C 0.6852(6) 0.3498(5) 0.4035(6) 0.033(2) Uani 1 4 e d . . .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd1 N2 172.5(2) . . ?
N1 Cd1 O1 71.6(2) . . ?
N2 Cd1 O1 113.1(2) . . ?
N1 Cd1 O7 113.9(2) . . ?
N2 Cd1 O7 71.3(2) . . ?
O1 Cd1 O7 103.6(2) . . ?
N1 Cd1 O5 104.0(2) . . ?
N2 Cd1 O5 70.7(2) . . ?
O1 Cd1 O5 90.1(2) . . ?
O7 Cd1 O5 141.97(19) . . ?
N1 Cd1 O3 71.1(2) . . ?
N2 Cd1 O3 104.8(2) . . ?
O1 Cd1 O3 142.0(2) . . ?
O7 Cd1 O3 85.1(2) . . ?
O5 Cd1 O3 105.7(2) . . ?
N4 Cd2 N3 173.7(2) . . ?
N4 Cd2 O11 108.7(2) . . ?
N3 Cd2 O11 70.9(2) . . ?
N4 Cd2 O9 109.4(2) . . ?
N3 Cd2 O9 70.9(2) . . ?
O11 Cd2 O9 141.8(2) . . ?
N4 Cd2 O13 70.7(2) . . ?
N3 Cd2 O13 115.6(2) . . ?
O11 Cd2 O13 103.6(2) . . ?
O9 Cd2 O13 91.8(2) . . ?
N4 Cd2 O15 70.7(2) . . ?
N3 Cd2 O15 103.0(2) . . ?
O11 Cd2 O15 89.2(2) . . ?
O9 Cd2 O15 100.2(2) . . ?
O13 Cd2 O15 141.44(19) . . ?
C6 N1 C2 122.4(7) . . ?
C6 N1 Cd1 119.2(6) . . ?
C2 N1 Cd1 118.0(5) . . ?
C9 N2 C13 121.6(7) . . ?
C9 N2 Cd1 119.7(5) . . ?
C13 N2 Cd1 118.7(5) . . ?
C16 N3 C20 121.1(7) . . ?
C16 N3 Cd2 119.5(5) . . ?
C20 N3 Cd2 119.3(5) . . ?
C23 N4 C27 120.7(7) . . ?
C23 N4 Cd2 119.6(5) . . ?
C27 N4 Cd2 119.6(5) . . ?
H29 N5 H30 113.6 . . ?
H29 N5 H31 109.3 . . ?
H30 N5 H31 106.5 . . ?
H29 N5 H32 111.1 . . ?
H30 N5 H32 109.8 . . ?
H31 N5 H32 106.2 . . ?
H33 N6 H34 109.9 . . ?
H33 N6 H35 110.1 . . ?
H34 N6 H35 113.0 . . ?
H33 N6 H36 107.1 . . ?
H34 N6 H36 108.5 . . ?
H35 N6 H36 108.0 . . ?
H37 N7 H38 108.2 . . ?
H37 N7 H39 106.4 . . ?
H38 N7 H39 108.2 . . ?
H37 N7 H40 109.7 . . ?
H38 N7 H40 113.4 . . ?
H39 N7 H40 110.7 . . ?
H41 N8 H42 108.8 . . ?
H41 N8 H43 108.2 . . ?
H42 N8 H43 109.5 . . ?
H41 N8 H44 108.6 . . ?
H42 N8 H44 110.3 . . ?
H43 N8 H44 111.4 . . ?
C1 O1 Cd1 116.1(6) . . ?
C7 O3 Cd1 116.5(6) . . ?
C8 O5 Cd1 117.4(5) . . ?
C14 O7 Cd1 117.0(5) . . ?
C15 O9 Cd2 117.3(6) . . ?
C21 O11 Cd2 117.3(5) . . ?
C22 O13 Cd2 117.1(5) . . ?
C28 O15 Cd2 116.7(5) . . ?
H45 O17 H46 106.4 . . ?
H47 O18 H48 108.6 . . ?
H49 O19 H50 108.9 . . ?
H51 O20 H52 101.9 . . ?
H53 O21 H54 103.8 . . ?
O2 C1 O1 126.8(9) . . ?
O2 C1 C2 115.8(8) . . ?
O1 C1 C2 117.4(8) . . ?
N1 C2 C3 120.3(8) . . ?
N1 C2 C1 115.1(7) . . ?
C3 C2 C1 124.5(8) . . ?
C4 C3 C2 119.2(9) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 120.5(8) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 117.4(8) . . ?
C4 C5 H5 121.3 . . ?
C6 C5 H5 121.3 . . ?
N1 C6 C5 120.3(8) . . ?
N1 C6 C7 117.3(8) . . ?
C5 C6 C7 122.3(8) . . ?
O4 C7 O3 124.5(9) . . ?
O4 C7 C6 119.9(9) . . ?
O3 C7 C6 115.6(8) . . ?
O6 C8 O5 126.8(8) . . ?
O6 C8 C9 116.5(8) . . ?
O5 C8 C9 116.7(8) . . ?
N2 C9 C10 120.9(7) . . ?
N2 C9 C8 115.0(7) . . ?
C10 C9 C8 124.1(8) . . ?
C11 C10 C9 115.6(8) . . ?
C11 C10 H10 122.2 . . ?
C9 C10 H10 122.2 . . ?
C12 C11 C10 124.9(9) . . ?
C12 C11 H11 117.6 . . ?
C10 C11 H11 117.6 . . ?
C11 C12 C13 117.6(9) . . ?
C11 C12 H12 121.2 . . ?
C13 C12 H12 121.2 . . ?
N2 C13 C12 119.5(8) . . ?
N2 C13 C14 115.3(7) . . ?
C12 C13 C14 125.2(8) . . ?
O8 C14 O7 125.7(8) . . ?
O8 C14 C13 117.3(8) . . ?
O7 C14 C13 117.0(8) . . ?
O10 C15 O9 125.5(9) . . ?
O10 C15 C16 118.1(8) . . ?
O9 C15 C16 116.4(8) . . ?
N3 C16 C17 120.7(8) . . ?
N3 C16 C15 115.9(7) . . ?
C17 C16 C15 123.3(8) . . ?
C18 C17 C16 119.3(8) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 120.0(8) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 116.7(8) . . ?
C20 C19 H19 121.6 . . ?
C18 C19 H19 121.6 . . ?
N3 C20 C19 121.9(7) . . ?
N3 C20 C21 115.1(7) . . ?
C19 C20 C21 122.7(8) . . ?
O12 C21 O11 126.0(8) . . ?
O12 C21 C20 117.1(7) . . ?
O11 C21 C20 117.0(8) . . ?
O14 C22 O13 125.5(8) . . ?
O14 C22 C23 118.0(7) . . ?
O13 C22 C23 116.4(7) . . ?
N4 C23 C24 121.1(8) . . ?
N4 C23 C22 115.8(7) . . ?
C24 C23 C22 123.0(7) . . ?
C25 C24 C23 119.6(8) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 118.2(8) . . ?
C24 C25 H25 120.9 . . ?
C26 C25 H25 120.9 . . ?
C27 C26 C25 118.5(8) . . ?
C27 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
N4 C27 C26 121.8(7) . . ?
N4 C27 C28 115.5(7) . . ?
C26 C27 C28 122.8(8) . . ?
O16 C28 O15 126.0(8) . . ?
O16 C28 C27 117.7(7) . . ?
O15 C28 C27 116.3(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N1 2.221(6) . ?
Cd1 N2 2.237(6) . ?
Cd1 O1 2.321(6) . ?
Cd1 O7 2.341(5) . ?
Cd1 O5 2.344(6) . ?
Cd1 O3 2.366(6) . ?
Cd2 N4 2.233(6) . ?
Cd2 N3 2.236(6) . ?
Cd2 O11 2.341(6) . ?
Cd2 O9 2.347(6) . ?
Cd2 O13 2.355(6) . ?
Cd2 O15 2.377(6) . ?
N1 C6 1.316(10) . ?
N1 C2 1.321(9) . ?
N2 C9 1.319(9) . ?
N2 C13 1.346(9) . ?
N3 C16 1.316(9) . ?
N3 C20 1.327(10) . ?
N4 C23 1.318(9) . ?
N4 C27 1.328(9) . ?
N5 H29 0.8354 . ?
N5 H30 0.8469 . ?
N5 H31 0.8809 . ?
N5 H32 0.8630 . ?
N6 H33 0.8567 . ?
N6 H34 0.8422 . ?
N6 H35 0.8451 . ?
N6 H36 0.8738 . ?
N7 H37 0.8722 . ?
N7 H38 0.8474 . ?
N7 H39 0.8659 . ?
N7 H40 0.8362 . ?
N8 H41 0.8687 . ?
N8 H42 0.8561 . ?
N8 H43 0.8493 . ?
N8 H44 0.8503 . ?
O1 C1 1.242(10) . ?
O2 C1 1.240(10) . ?
O3 C7 1.285(10) . ?
O4 C7 1.215(10) . ?
O5 C8 1.250(10) . ?
O6 C8 1.241(10) . ?
O7 C14 1.267(9) . ?
O8 C14 1.262(9) . ?
O9 C15 1.262(10) . ?
O10 C15 1.241(10) . ?
O11 C21 1.254(9) . ?
O12 C21 1.230(9) . ?
O13 C22 1.267(9) . ?
O14 C22 1.241(9) . ?
O15 C28 1.248(9) . ?
O16 C28 1.235(9) . ?
O17 H45 0.8513 . ?
O17 H46 0.8477 . ?
O18 H47 0.8356 . ?
O18 H48 0.8310 . ?
O19 H49 0.8271 . ?
O19 H50 0.8371 . ?
O20 H51 0.8680 . ?
O20 H52 0.8647 . ?
O21 H53 0.8562 . ?
O21 H54 0.8607 . ?
C1 C2 1.524(12) . ?
C2 C3 1.390(11) . ?
C3 C4 1.355(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.413(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.508(12) . ?
C8 C9 1.529(11) . ?
C9 C10 1.391(11) . ?
C10 C11 1.367(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.308(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.391(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.515(11) . ?
C15 C16 1.523(11) . ?
C16 C17 1.377(10) . ?
C17 C18 1.347(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.411(12) . ?
C18 H18 0.9300 . ?
C19 C20 1.367(11) . ?
C19 H19 0.9300 . ?
C20 C21 1.523(11) . ?
C22 C23 1.518(11) . ?
C23 C24 1.379(10) . ?
C24 C25 1.378(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.405(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.369(10) . ?
C26 H26 0.9300 . ?
C27 C28 1.535(11) . ?
