#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:43:10 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301803 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/76/2207699.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2207699
loop_
_publ_author_name
'Zhao, Hui'
'Huo, Li-Hua'
'Gao, Shan'
'Zhao, Jing-Gui'
_publ_section_title
;Bis(μ-3-carboxylatophenoxyacetato)bis[aquabis(1H-benzimidazole)cadmium(II)]
 dihydrate
;
_journal_coeditor_code           WW6441
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2686
_journal_page_last               m2688
_journal_paper_doi               10.1107/S1600536805036895
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cd2 (C9 H6 O5)2 (C7 H6 N2)4 (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C46 H40 Cd2 N8 O12, 2H2 O'
_chemical_formula_sum            'C46 H44 Cd2 N8 O14'
_chemical_formula_weight         1157.69
_chemical_name_systematic
;Bis(μ-3-carboxylatophenoxyacetato)bis[aquabis(1H-benzimidazole)dicadmium(II)]
dihydrate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 114.74(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.744(3)
_cell_length_b                   10.956(2)
_cell_length_c                   15.094(3)
_cell_measurement_reflns_used    18370
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      3.01
_cell_volume                     2364.6(10)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_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  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22000
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.97
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.975
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.703
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         5290
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0459
_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)+(0.0505P)²+1.9238P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1051
_reflns_number_gt                4113
_reflns_number_total             5290
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ww6441.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-27

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 1527 2010-12-29 10:47:43Z saulius 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2207699
_cod_database_fobs_code          2207699
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
_atom_site_attached_hydrogens
Cd1 0.105720(18) 0.21237(3) 0.706680(18) 0.04047(10) Uani d . 1 Cd 0
N1 0.2000(2) 0.1975(3) 0.8712(2) 0.0414(7) Uani d . 1 N 0
N2 0.2285(3) 0.1719(3) 1.0281(2) 0.0483(8) Uani d . 1 N 0
N3 0.1596(2) 0.0908(3) 0.6206(2) 0.0431(7) Uani d . 1 N 0
N4 0.1747(2) 0.0135(3) 0.4912(2) 0.0461(8) Uani d . 1 N 0
O1 0.19262(19) 0.3813(3) 0.69280(18) 0.0462(6) Uani d . 1 O 0
O2 0.1447(2) 0.4824(3) 0.7907(2) 0.0634(9) Uani d . 1 O 0
O3 0.32820(19) 0.5558(3) 0.7183(2) 0.0595(8) Uani d . 1 O 0
O4 0.0223(2) 0.7310(3) 0.4541(3) 0.0676(9) Uani d . 1 O 0
O5 0.0421(2) 0.7197(3) 0.3187(2) 0.0722(9) Uani d . 1 O 0
O1W 0.0340(2) 0.0263(3) 0.7284(3) 0.0701(9) Uani d D 1 O 0
O2W 0.0812(8) 0.8014(10) 0.6626(8) 0.234(4) Uani d . 1 O 2
C1 0.1671(3) 0.1577(4) 0.9336(3) 0.0472(9) Uani d . 1 C 0
C2 0.3085(3) 0.2235(3) 1.0299(3) 0.0426(9) Uani d . 1 C 0
C3 0.3925(3) 0.2578(4) 1.1070(3) 0.0590(12) Uani d . 1 C 0
C4 0.4581(4) 0.3084(5) 1.0828(4) 0.0699(14) Uani d . 1 C 0
C5 0.4425(3) 0.3245(5) 0.9837(4) 0.0689(14) Uani d . 1 C 0
C6 0.3590(3) 0.2907(4) 0.9072(3) 0.0529(10) Uani d . 1 C 0
C7 0.2900(3) 0.2403(3) 0.9303(3) 0.0387(8) Uani d . 1 C 0
C8 0.1215(3) 0.0782(4) 0.5236(3) 0.0466(9) Uani d . 1 C 0
C9 0.2447(3) 0.0279(3) 0.6537(3) 0.0388(8) Uani d . 1 C 0
C10 0.3139(3) 0.0088(4) 0.7488(3) 0.0490(9) Uani d . 1 C 0
C11 0.3919(3) -0.0566(4) 0.7593(3) 0.0575(11) Uani d . 1 C 0
C12 0.4012(3) -0.1026(4) 0.6773(4) 0.0621(12) Uani d . 1 C 0
C13 0.3343(3) -0.0848(4) 0.5833(3) 0.0529(10) Uani d . 1 C 0
C14 0.2551(3) -0.0206(3) 0.5720(3) 0.0405(8) Uani d . 1 C 0
C15 0.1957(3) 0.4701(4) 0.7471(2) 0.0419(8) Uani d . 1 C 0
C16 0.2700(3) 0.5682(4) 0.7678(3) 0.0558(11) Uani d . 1 C 0
C17 0.2933(2) 0.5932(4) 0.6219(3) 0.0431(9) Uani d . 1 C 0
C18 0.3555(3) 0.5877(4) 0.5793(3) 0.0516(10) Uani d . 1 C 0
C19 0.3255(3) 0.6174(4) 0.4814(3) 0.0551(10) Uani d . 1 C 0
C20 0.2337(3) 0.6555(4) 0.4250(3) 0.0503(10) Uani d . 1 C 0
C21 0.1723(3) 0.6651(3) 0.4685(3) 0.0425(8) Uani d . 1 C 0
C22 0.2017(3) 0.6343(4) 0.5672(3) 0.0423(8) Uani d . 1 C 0
C23 0.0717(3) 0.7092(4) 0.4108(3) 0.0511(10) Uani d . 1 C 0
H1W1 0.055(3) -0.046(2) 0.741(5) 0.105 Uiso d D 1 H 0
H1W2 -0.017(2) 0.031(5) 0.735(4) 0.105 Uiso d D 1 H 0
H1 0.1080 0.1236 0.9145 0.057 Uiso calc R 1 H 0
H3 0.4027 0.2462 1.1717 0.071 Uiso calc R 1 H 0
H4 0.5146 0.3333 1.1320 0.084 Uiso calc R 1 H 0
H5 0.4896 0.3586 0.9697 0.083 Uiso calc R 1 H 0
H6 0.3497 0.3015 0.8427 0.063 Uiso calc R 1 H 0
H8 0.0639 0.1111 0.4828 0.056 Uiso calc R 1 H 0
H10 0.3070 0.0396 0.8028 0.059 Uiso calc R 1 H 0
H11 0.4388 -0.0704 0.8212 0.069 Uiso calc R 1 H 0
H12 0.4546 -0.1470 0.6865 0.074 Uiso calc R 1 H 0
H13 0.3423 -0.1150 0.5298 0.063 Uiso calc R 1 H 0
H16A 0.2389 0.6468 0.7509 0.067 Uiso calc R 1 H 0
H16B 0.3092 0.5689 0.8373 0.067 Uiso calc R 1 H 0
H18 0.4171 0.5642 0.6160 0.062 Uiso calc R 1 H 0
H19 0.3674 0.6119 0.4527 0.066 Uiso calc R 1 H 0
H20 0.2144 0.6740 0.3593 0.060 Uiso calc R 1 H 0
H22 0.1603 0.6412 0.5964 0.051 Uiso calc R 1 H 0
H24 0.2189 0.1520 1.0783 0.058 Uiso calc R 1 H 0
H25 0.1616 -0.0039 0.4314 0.055 Uiso calc R 1 H 0
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Cd1 O1 . . 90.87(10) yes
N1 Cd1 O4 . 3_566 163.36(11) yes
N1 Cd1 O5 . 3_566 110.49(12) yes
N1 Cd1 O1W . . 85.49(13) yes
N3 Cd1 N1 . . 110.53(11) yes
N3 Cd1 O1 . . 92.30(11) yes
N3 Cd1 O4 . 3_566 86.10(11) yes
N3 Cd1 O5 . 3_566 133.41(12) yes
N3 Cd1 O1W . . 83.68(13) yes
O1 Cd1 O4 . 3_566 88.91(11) yes
O1 Cd1 O1W . . 173.23(11) yes
O5 Cd1 O1 3_566 . 108.20(11) yes
O5 Cd1 O4 3_566 3_566 54.11(12) yes
O5 Cd1 O1W 3_566 . 78.45(13) yes
O1W Cd1 O4 . 3_566 96.21(13) yes
Cd1 O1W H1W1 . . 131(3) no
Cd1 O1W H1W2 . . 119(3) no
N1 Cd1 C23 . 3_566 137.77(13) no
N1 C1 N2 . . 113.1(4) no
N1 C1 H1 . . 123.5 no
N1 C7 C2 . . 109.7(3) no
N2 C1 H1 . . 123.5 no
N2 C2 C3 . . 131.9(4) no
N2 C2 C7 . . 104.7(3) no
N3 Cd1 C23 . 3_566 109.76(13) no
N3 C8 H8 . . 123.4 no
N3 C9 C10 . . 130.8(3) no
N3 C9 C14 . . 108.4(3) no
N4 C8 N3 . . 113.1(3) no
N4 C8 H8 . . 123.4 no
N4 C14 C9 . . 105.6(3) no
O1 Cd1 C23 . 3_566 99.66(11) no
O1 C15 C16 . . 119.7(3) no
O2 C15 O1 . . 124.9(4) no
O2 C15 C16 . . 115.3(4) no
O3 C16 C15 . . 115.9(3) no
O3 C16 H16A . . 108.3 no
O3 C17 C22 . . 124.9(4) no
O3 C16 H16B . . 108.3 no
O4 Cd1 C23 3_566 3_566 26.60(12) no
O4 C23 Cd1 . 3_566 65.4(2) no
O4 C23 O5 . . 122.6(4) no
O4 C23 C21 . . 119.5(4) no
O5 Cd1 C23 3_566 3_566 27.52(13) no
O5 C23 Cd1 . 3_566 57.2(2) no
O5 C23 C21 . . 117.9(4) no
O1W Cd1 C23 . 3_566 86.85(13) no
C1 N1 Cd1 . . 121.5(3) no
C1 N1 C7 . . 104.4(3) no
C1 N2 C2 . . 108.2(3) no
C1 N2 H24 . . 125.9 no
C2 N2 H24 . . 125.9 no
C2 C3 H3 . . 121.6 no
C3 C2 C7 . . 123.4(4) no
C3 C4 C5 . . 121.3(4) no
C3 C4 H4 . . 119.3 no
C4 C3 C2 . . 116.7(4) no
C4 C3 H3 . . 121.6 no
C4 C5 H5 . . 119.0 no
C5 C4 H4 . . 119.3 no
C5 C6 H6 . . 121.1 no
C6 C5 C4 . . 121.9(5) no
C6 C5 H5 . . 119.0 no
C6 C7 N1 . . 131.5(3) no
C6 C7 C2 . . 118.9(4) no
C7 N1 Cd1 . . 133.3(2) no
C7 C6 C5 . . 117.7(4) no
C7 C6 H6 . . 121.1 no
C8 N3 Cd1 . . 125.9(3) no
C8 N3 C9 . . 105.3(3) no
C8 N4 C14 . . 107.5(3) no
C8 N4 H25 . . 126.2 no
C9 N3 Cd1 . . 128.2(2) no
C9 C10 H10 . . 121.0 no
C10 C9 C14 . . 120.7(4) no
C10 C11 C12 . . 120.4(4) no
C10 C11 H11 . . 119.8 no
C11 C10 C9 . . 118.0(4) no
C11 C10 H10 . . 121.0 no
C11 C12 H12 . . 118.7 no
C12 C11 H11 . . 119.8 no
C12 C13 H13 . . 121.3 no
C13 C12 C11 . . 122.7(4) no
C13 C12 H12 . . 118.7 no
C13 C14 N4 . . 133.6(4) no
C13 C14 C9 . . 120.8(4) no
C14 N4 H25 . . 126.2 no
C14 C13 C12 . . 117.4(4) no
C14 C13 H13 . . 121.3 no
C15 O1 Cd1 . . 114.4(2) no
C15 C16 H16A . . 108.3 no
C15 C16 H16B . . 108.3 no
C17 O3 C16 . . 117.9(3) no
C17 C18 C19 . . 119.7(4) no
C17 C18 H18 . . 120.2 no
C17 C22 H22 . . 119.9 no
C18 C17 O3 . . 115.4(3) no
C18 C17 C22 . . 119.6(4) no
C18 C19 C20 . . 121.4(4) no
C18 C19 H19 . . 119.3 no
C19 C18 H18 . . 120.2 no
C19 C20 H20 . . 120.5 no
C20 C19 H19 . . 119.3 no
C20 C21 C22 . . 120.0(4) no
C20 C21 C23 . . 121.1(4) no
C21 C20 C19 . . 118.9(4) no
C21 C20 H20 . . 120.5 no
C21 C22 C17 . . 120.2(4) no
C21 C22 H22 . . 119.9 no
C21 C23 Cd1 . 3_566 175.1(3) no
C22 C21 C23 . . 118.9(4) no
C23 O4 Cd1 . 3_566 88.0(3) no
C23 O5 Cd1 . 3_566 95.3(3) no
H1W1 O1W H1W2 . . 109(5) no
H16A C16 H16B . . 107.4 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 N1 . 2.304(3) yes
Cd1 N3 . 2.260(3) yes
Cd1 O1 . 2.362(3) yes
Cd1 O4 3_566 2.498(3) yes
Cd1 O5 3_566 2.318(3) yes
Cd1 O1W . 2.418(3) yes
O1 C15 . 1.260(5) yes
O2 C15 . 1.241(4) yes
O4 C23 . 1.230(6) yes
O5 C23 . 1.274(5) yes
N1 C1 . 1.324(5) no
N1 C7 . 1.402(5) no
N2 C1 . 1.357(5) no
N2 C2 . 1.371(5) no
N2 H24 . 0.8600 no
N3 C8 . 1.337(5) no
N3 C9 . 1.400(5) no
N4 C8 . 1.335(5) no
N4 C14 . 1.392(5) no
N4 H25 . 0.8600 no
O3 C16 . 1.411(5) no
O3 C17 . 1.384(5) no
O4 Cd1 3_566 2.498(3) no
O5 Cd1 3_566 2.318(3) no
O1W H1W1 . 0.85(3) no
O1W H1W2 . 0.85(4) no
C1 H1 . 0.9300 no
C2 C3 . 1.398(6) no
C2 C7 . 1.418(5) no
C3 C4 . 1.350(7) no
C3 H3 . 0.9300 no
C4 C5 . 1.422(7) no
C4 H4 . 0.9300 no
C5 C6 . 1.388(6) no
C5 H5 . 0.9300 no
C6 C7 . 1.388(6) no
C6 H6 . 0.9300 no
C8 H8 . 0.9300 no
C9 C10 . 1.408(5) no
C9 C14 . 1.412(5) no
C10 C11 . 1.372(6) no
C10 H10 . 0.9300 no
C11 C12 . 1.399(6) no
C11 H11 . 0.9300 no
C12 C13 . 1.382(6) no
C12 H12 . 0.9300 no
C13 C14 . 1.379(6) no
C13 H13 . 0.9300 no
C15 C16 . 1.521(6) no
C16 H16A . 0.9700 no
C16 H16B . 0.9700 no
C17 C18 . 1.379(6) no
C17 C22 . 1.403(5) no
C18 C19 . 1.389(6) no
C18 H18 . 0.9300 no
C19 C20 . 1.399(6) no
C19 H19 . 0.9300 no
C20 C21 . 1.382(6) no
C20 H20 . 0.9300 no
C21 C22 . 1.402(5) no
C21 C23 . 1.532(5) no
C22 H22 . 0.9300 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N2 H24 O1 4_566 0.86 1.97 2.831(4) 175.7 yes
N4 H25 O2 4_565 0.86 2.04 2.861(4) 159.6 yes
O1W H1W2 O2 2_546 0.85(4) 1.96(3) 2.748(5) 155(6) yes
O1W H1W1 O5 4_566 0.85(3) 2.29(4) 2.999(5) 141(4) yes
O1W H1W1 O2W 1_545 0.85(3) 2.18(4) 2.869(10) 138(6) yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion
_geom_torsion_publ_flag
Cd1 N1 C1 N2 . -171.0(3) no
Cd1 N1 C7 C2 . 169.9(2) no
Cd1 N1 C7 C6 . -11.4(6) no
Cd1 N3 C8 N4 . 171.4(3) no
Cd1 N3 C9 C10 . 9.4(6) no
Cd1 N3 C9 C14 . -170.8(2) no
Cd1 O1 C15 O2 . -13.7(5) no
Cd1 O1 C15 C16 . 162.5(3) no
Cd1 O4 C23 O5 3_566 -1.4(5) no
Cd1 O4 C23 C21 3_566 179.8(3) no
Cd1 O5 C23 O4 3_566 1.6(5) no
Cd1 O5 C23 C21 3_566 -179.7(3) no
N1 Cd1 N3 C8 . -179.7(3) no
N1 Cd1 N3 C9 . -9.9(3) no
N1 Cd1 O1 C15 . -57.8(3) no
N2 C2 C3 C4 . -179.2(4) no
N2 C2 C7 N1 . -0.6(4) no
N2 C2 C7 C6 . -179.4(4) no
N3 Cd1 N1 C1 . -118.8(3) no
N3 Cd1 N1 C7 . 72.9(3) no
N3 Cd1 O1 C15 . -168.4(2) no
N3 C9 C10 C11 . -179.3(4) no
N3 C9 C14 N4 . -0.7(4) no
N3 C9 C14 C13 . 178.4(4) no
O1 Cd1 N1 C1 . 148.5(3) no
O1 Cd1 N1 C7 . -19.9(3) no
O1 Cd1 N3 C8 . -88.0(3) no
O1 Cd1 N3 C9 . 81.9(3) no
O1 C15 C16 O3 . 3.8(5) no
O2 C15 C16 O3 . -179.7(3) no
O3 C17 C18 C19 . 176.7(4) no
O3 C17 C22 C21 . -177.2(4) no
O4 Cd1 N1 C1 3_566 59.3(6) no
O4 Cd1 N1 C7 3_566 -109.0(5) no
O4 Cd1 N3 C8 3_566 0.8(3) no
O4 Cd1 N3 C9 3_566 170.6(3) no
O4 Cd1 O1 C15 3_566 105.6(3) no
O5 Cd1 N1 C1 3_566 38.6(3) no
O5 Cd1 N1 C7 3_566 -129.7(3) no
O5 Cd1 N3 C8 3_566 30.0(4) no
O5 Cd1 N3 C9 3_566 -160.2(3) no
O5 Cd1 O1 C15 3_566 54.1(3) no
O1W Cd1 N1 C1 . -37.3(3) no
O1W Cd1 N1 C7 . 154.4(3) no
O1W Cd1 N3 C8 . 97.5(3) no
O1W Cd1 N3 C9 . -92.7(3) no
C1 N1 C7 C2 . 0.2(4) no
C1 N2 C2 C3 . 179.7(4) no
C1 N2 C2 C7 . 0.7(4) no
C1 N1 C7 C6 . 178.8(4) no
C2 N2 C1 N1 . -0.7(5) no
C2 C3 C4 C5 . -0.8(7) no
C3 C2 C7 N1 . -179.6(4) no
C3 C2 C7 C6 . 1.5(6) no
C3 C4 C5 C6 . 0.9(8) no
C4 C5 C6 C7 . 0.2(7) no
C5 C6 C7 N1 . -179.9(4) no
C5 C6 C7 C2 . -1.3(6) no
C7 N1 C1 N2 . 0.3(4) no
C7 C2 C3 C4 . -0.5(6) no
C8 N3 C9 C10 . -179.2(4) no
C8 N3 C9 C14 . 0.7(4) no
C8 N4 C14 C9 . 0.5(4) no
C8 N4 C14 C13 . -178.5(4) no
C9 N3 C8 N4 . -0.4(5) no
C9 C10 C11 C12 . -0.2(7) no
C10 C9 C14 N4 . 179.2(3) no
C10 C9 C14 C13 . -1.8(6) no
C10 C11 C12 C13 . 0.3(8) no
C11 C12 C13 C14 . -1.1(7) no
C12 C13 C14 N4 . -179.4(4) no
C12 C13 C14 C9 . 1.8(6) no
C14 N4 C8 N3 . 0.0(5) no
C14 C9 C10 C11 . 0.9(6) no
C16 O3 C17 C18 . 175.3(4) no
C16 O3 C17 C22 . -5.0(6) no
C17 O3 C16 C15 . 79.6(5) no
C17 C18 C19 C20 . 1.3(7) no
C18 C17 C22 C21 . 2.5(6) no
C18 C19 C20 C21 . 0.9(6) no
C19 C20 C21 C22 . -1.4(6) no
C19 C20 C21 C23 . 178.5(4) no
C20 C21 C22 C17 . -0.3(6) no
C20 C21 C23 O4 . -171.1(4) no
C20 C21 C23 O5 . 10.1(6) no
C22 C17 C18 C19 . -3.0(6) no
C22 C21 C23 O4 . 8.8(6) no
C22 C21 C23 O5 . -170.0(4) no
C23 Cd1 N1 C1 3_566 43.0(4) no
C23 Cd1 N1 C7 3_566 -125.3(3) no
C23 Cd1 N3 C8 3_566 13.2(4) no
C23 Cd1 N3 C9 3_566 -177.0(3) no
C23 Cd1 O1 C15 3_566 81.1(3) no
C23 C21 C22 C17 . 179.8(3) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168308914
