#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/61/2206185.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_2206185
loop_
_publ_author_name
'Liu, Bo'
'Zhou, Hong'
'Pan, Zhi-Quan'
'Hu, Xue-Lei'
'Chen, Lei'
_publ_section_title
;Diaquadiperchlorato[μ-11,23-dimethyl-3,7,15,19-tetraazatricyclo[19.3.1.1^9,13^]hexacosa-1(25),2,7,9,11,13(26),14,19,21,23-decaene-25,26-diolato-1κ²N,N';2κ²N'',N''';1:2κ²O:O']dicadmium(II)
 diaqua[μ-11,23-dimethyl-3,7,15,19-tetraazatricyclo[19.3.1.1^9,13^]hexacosa-1(25),2,7,9,11,13(26),14,19,21,23-decaene-25,26-diolato-1κ²N,N';2κ²N'',N''';1:2κ²O:O']dicadmium(II)
 diperchlorate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1295
_journal_page_last               m1297
_journal_paper_doi               10.1107/S1600536805017599
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Cd2 (Cl O4)2 (C24 H26 N4 O2) (H2 O)2] [Cd2 (C24 H26 N4 O2) (H2 O)2] , 2Cl O4'
_chemical_formula_moiety
' C24 H30 Cd2 Cl2 N4 O12 , C24 H30 Cd2 N4 O4 , 2Cl O4'
_chemical_formula_sum            'C48 H60 Cd4 Cl4 N8 O24'
_chemical_formula_weight         1724.44
_chemical_name_systematic
;
Bis(aqua)bis(diperchlorato)(3,7,15,19-tetraaza-25,26-dihydroxy-11,23-
dimethyltricyclo[19,3,1,1^9,13^]hexacosa-1(25),2,7,9,11,13(26),14,19,21,23-
decaene-1κ²N,N';2κ²N'',N''';1:2κ²O:O')dicadmium(II)
bis(aqua)(3,7,15,19-tetraaza-25,26-dihydroxy-11,23-
dimethyltricyclo[19,3,1,1^9,13^]hexacosa-1(25),2,7,9,11,13(26),14,19,21,23-
decaene-1κ²N,N';2κ²N'',N''';1:2κ²O:O')dicadmium(II) diperchlorate
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.5120(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.5483(15)
_cell_length_b                   12.3987(11)
_cell_length_c                   14.7440(13)
_cell_measurement_reflns_used    5603
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.91
_cell_measurement_theta_min      2.18
_cell_volume                     2914.9(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART Apex CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16225
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    1.712
_exptl_absorpt_correction_T_max  0.69
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.965
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.986
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5731
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.054P)²+1.6448P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1185
_reflns_number_gt                4747
_reflns_number_total             5731
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb6198.cif
_cod_data_source_block           I
_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 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               2206185
_cod_database_fobs_code          2206185
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
Cd1 0.46250(3) 0.88597(3) 0.47745(3) 0.03797(13) Uani d U 1 Cd
Cd2 0.06482(3) 0.59085(3) 0.03415(3) 0.03932(14) Uani d U 1 Cd
C1 0.2854(4) 0.9012(5) 0.3867(5) 0.0493(16) Uani d . 1 C
H1 0.2343 0.8683 0.3590 0.059 Uiso calc R 1 H
C2 0.3265(4) 0.7232(5) 0.4194(4) 0.0409(13) Uani d . 1 C
H2A 0.2689 0.7120 0.3831 0.049 Uiso calc R 1 H
H2B 0.3322 0.6982 0.4832 0.049 Uiso calc R 1 H
C3 0.3856(4) 0.6606(5) 0.3757(4) 0.0399(13) Uani d . 1 C
H3A 0.3606 0.5913 0.3542 0.048 Uiso calc R 1 H
H3B 0.3921 0.6997 0.3211 0.048 Uiso calc R 1 H
C4 0.4715(4) 0.6423(5) 0.4428(5) 0.0509(16) Uani d . 1 C
H4A 0.4653 0.5951 0.4930 0.061 Uiso calc R 1 H
H4B 0.5062 0.6051 0.4091 0.061 Uiso calc R 1 H
C5 0.5919(4) 0.7284(5) 0.5343(4) 0.0401(13) Uani d . 1 C
H5 0.6088 0.6566 0.5413 0.048 Uiso calc R 1 H
C6 0.6551(3) 0.8043(4) 0.5796(4) 0.0339(12) Uani d . 1 C
C7 0.7323(4) 0.7603(6) 0.6258(4) 0.0470(15) Uani d . 1 C
H7 0.7378 0.6857 0.6298 0.056 Uiso calc R 1 H
C8 0.8020(4) 0.8246(6) 0.6665(5) 0.0482(15) Uani d . 1 C
C9 0.7900(3) 0.9337(5) 0.6573(4) 0.0416(14) Uani d . 1 C
H9 0.8358 0.9781 0.6825 0.050 Uiso calc R 1 H
C10 0.7153(3) 0.9823(5) 0.6137(4) 0.0326(11) Uani d . 1 C
C11 0.6415(3) 0.9187(4) 0.5732(4) 0.0303(11) Uani d . 1 C
C12 0.8852(4) 0.7735(5) 0.7149(4) 0.0354(12) Uani d . 1 C
H12A 0.9226 0.7797 0.6754 0.053 Uiso calc R 1 H
H12B 0.8768 0.6987 0.7266 0.053 Uiso calc R 1 H
H12C 0.9090 0.8096 0.7736 0.053 Uiso calc R 1 H
C13 -0.0208(4) 0.7940(5) 0.0248(5) 0.0465(14) Uani d U 1 C
H13 -0.0203 0.8681 0.0346 0.056 Uiso calc R 1 H
C14 0.1179(4) 0.8159(5) 0.1140(5) 0.0474(15) Uani d . 1 C
H14A 0.1245 0.8054 0.1808 0.057 Uiso calc R 1 H
H14B 0.1039 0.8910 0.0992 0.057 Uiso calc R 1 H
C15 0.1991(4) 0.7885(6) 0.0904(5) 0.0536(18) Uani d . 1 C
H15A 0.1891 0.7932 0.0226 0.064 Uiso calc R 1 H
H15B 0.2398 0.8436 0.1179 0.064 Uiso calc R 1 H
C16 0.2384(4) 0.6801(5) 0.1213(4) 0.0447(15) Uani d . 1 C
H16A 0.2893 0.6744 0.1010 0.054 Uiso calc R 1 H
H16B 0.2544 0.6781 0.1895 0.054 Uiso calc R 1 H
C17 0.2277(4) 0.4990(6) 0.1044(5) 0.0506(16) Uani d . 1 C
H17 0.2849 0.5068 0.1325 0.061 Uiso calc R 1 H
C18 0.1987(4) 0.3884(5) 0.0870(4) 0.0413(13) Uani d . 1 C
C19 0.2622(4) 0.3096(6) 0.1213(5) 0.0514(16) Uani d . 1 C
H19 0.3158 0.3310 0.1544 0.062 Uiso calc R 1 H
C20 0.2441(4) 0.2008(5) 0.1056(5) 0.0470(15) Uani d . 1 C
C21 0.1633(4) 0.1724(5) 0.0576(5) 0.0443(14) Uani d . 1 C
H21 0.1504 0.0999 0.0457 0.053 Uiso calc R 1 H
C22 0.0995(4) 0.2504(5) 0.0258(5) 0.0465(15) Uani d . 1 C
C23 0.1160(3) 0.3601(5) 0.0407(4) 0.0323(11) Uani d U 1 C
C24 0.3108(5) 0.1164(6) 0.1419(4) 0.0524(18) Uani d . 1 C
H24A 0.3643 0.1508 0.1647 0.079 Uiso calc R 1 H
H24B 0.3126 0.0677 0.0918 0.079 Uiso calc R 1 H
H24C 0.2978 0.0769 0.1922 0.079 Uiso calc R 1 H
Cl1 0.48841(10) 0.88061(12) 0.22993(9) 0.0411(3) Uani d U 1 Cl
Cl2 0.09854(11) 0.55513(12) 0.31998(11) 0.0474(4) Uani d . 1 Cl
N1 0.3475(3) 0.8366(4) 0.4203(4) 0.0457(13) Uani d . 1 N
N2 0.5165(3) 0.7430(4) 0.4861(4) 0.0407(11) Uani d . 1 N
N3 0.0497(3) 0.7456(4) 0.0589(4) 0.0453(11) Uani d U 1 N
N4 0.1868(3) 0.5864(4) 0.0871(4) 0.0427(12) Uani d . 1 N
O1 0.5695(2) 0.9605(3) 0.5301(3) 0.0362(7) Uani d U 1 O
O2 0.4371(3) 0.8821(3) 0.6296(3) 0.0442(9) Uani d U 1 O
H2D 0.4631 0.9436 0.6652 0.066 Uiso d R 1 H
H2E 0.4604 0.8172 0.6617 0.066 Uiso d R 1 H
O3 0.0570(2) 0.4358(3) 0.0120(3) 0.0357(8) Uani d U 1 O
O4 0.0635(3) 0.6278(4) -0.1285(3) 0.0539(11) Uani d . 1 O
H4D 0.0188 0.6768 -0.1561 0.081 Uiso d R 1 H
H4E 0.0554 0.5614 -0.1634 0.081 Uiso d RD 1 H
O11 0.4766(3) 0.9297(3) 0.3092(3) 0.0464(9) Uani d U 1 O
O12 0.5442(3) 0.9389(3) 0.1944(3) 0.0450(10) Uani d . 1 O
O13 0.4149(3) 0.8689(4) 0.1584(3) 0.0463(11) Uani d . 1 O
O14 0.5220(3) 0.7793(3) 0.2560(3) 0.0410(10) Uani d . 1 O
O21 0.0647(3) 0.5228(4) 0.2257(3) 0.0515(11) Uani d . 1 O
O22 0.1088(3) 0.6675(3) 0.3173(3) 0.0490(11) Uani d . 1 O
O23 0.1762(3) 0.5082(4) 0.3561(3) 0.0506(11) Uani d . 1 O
O24 0.0431(3) 0.5297(4) 0.3722(3) 0.0518(11) Uani d . 1 O
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'
Cl Cl 0.1484 0.1585 '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 . . 170.12(19) n
N1 Cd1 O1 . 3_676 93.57(19) n
O1 Cd1 O1 . 3_676 76.59(17) n
N1 Cd1 N2 . . 96.8(2) n
O1 Cd1 N2 . . 92.98(18) ?
O1 Cd1 N2 3_676 . 168.83(18) n
N1 Cd1 O2 . . 90.2(2) ?
O1 Cd1 O2 . . 90.28(15) ?
O1 Cd1 O2 3_676 . 87.74(16) ?
N2 Cd1 O2 . . 96.39(18) ?
N1 Cd1 O11 . . 88.8(2) n
O1 Cd1 O11 . . 88.70(16) n
O1 Cd1 O11 3_676 . 80.59(15) n
N2 Cd1 O11 . . 95.41(18) ?
O2 Cd1 O11 . . 168.20(14) ?
N1 Cd1 Cd1 . 3_676 131.77(15) ?
O1 Cd1 Cd1 . 3_676 38.38(11) ?
O1 Cd1 Cd1 3_676 3_676 38.20(11) ?
N2 Cd1 Cd1 . 3_676 131.24(15) ?
O2 Cd1 Cd1 . 3_676 88.73(10) ?
O11 Cd1 Cd1 . 3_676 83.18(10) ?
O3 Cd2 N4 . . 93.08(19) ?
O3 Cd2 O3 . 3_565 76.21(18) ?
N4 Cd2 O3 . 3_565 168.40(19) ?
O3 Cd2 N3 . . 168.60(19) ?
N4 Cd2 N3 . . 97.0(2) ?
O3 Cd2 N3 3_565 . 93.30(19) ?
O3 Cd2 O4 . . 92.16(15) ?
N4 Cd2 O4 . . 97.70(18) ?
O3 Cd2 O4 3_565 . 87.30(15) ?
N3 Cd2 O4 . . 91.78(19) ?
O3 Cd2 Cd2 . 3_565 38.41(11) ?
N4 Cd2 Cd2 . 3_565 131.35(15) ?
O3 Cd2 Cd2 3_565 3_565 37.79(11) ?
N3 Cd2 Cd2 . 3_565 130.95(15) ?
O4 Cd2 Cd2 . 3_565 89.64(11) ?
N1 C1 C10 . 3_676 128.8(6) ?
N1 C1 H1 . . 115.6 ?
C10 C1 H1 3_676 . 115.6 ?
N1 C2 C3 . . 108.6(5) ?
N1 C2 H2A . . 110.0 ?
C3 C2 H2A . . 110.0 ?
N1 C2 H2B . . 110.0 ?
C3 C2 H2B . . 110.0 ?
H2A C2 H2B . . 108.4 ?
C4 C3 C2 . . 113.4(5) ?
C4 C3 H3A . . 108.9 ?
C2 C3 H3A . . 108.9 ?
C4 C3 H3B . . 108.9 ?
C2 C3 H3B . . 108.9 ?
H3A C3 H3B . . 107.7 ?
N2 C4 C3 . . 115.1(5) ?
N2 C4 H4A . . 108.5 ?
C3 C4 H4A . . 108.5 ?
N2 C4 H4B . . 108.5 ?
C3 C4 H4B . . 108.5 ?
H4A C4 H4B . . 107.5 ?
N2 C5 C6 . . 130.6(6) ?
N2 C5 H5 . . 114.7 ?
C6 C5 H5 . . 114.7 ?
C7 C6 C5 . . 115.6(5) ?
C7 C6 C11 . . 121.9(5) ?
C5 C6 C11 . . 122.5(5) ?
C6 C7 C8 . . 122.1(6) ?
C6 C7 H7 . . 118.9 ?
C8 C7 H7 . . 118.9 ?
C9 C8 C7 . . 116.1(6) ?
C9 C8 C12 . . 123.5(6) ?
C7 C8 C12 . . 120.4(6) ?
C8 C9 C10 . . 124.7(5) ?
C8 C9 H9 . . 117.6 ?
C10 C9 H9 . . 117.6 ?
C9 C10 C11 . . 120.7(5) ?
C9 C10 C1 . 3_676 116.5(5) ?
C11 C10 C1 . 3_676 122.7(5) ?
O1 C11 C6 . . 122.3(5) ?
O1 C11 C10 . . 123.3(5) ?
C6 C11 C10 . . 114.4(5) ?
C8 C12 H12A . . 109.5 ?
C8 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C8 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
N3 C13 C22 . 3_565 129.0(6) ?
N3 C13 H13 . . 115.5 ?
C22 C13 H13 3_565 . 115.5 ?
N3 C14 C15 . . 109.5(5) ?
N3 C14 H14A . . 109.8 ?
C15 C14 H14A . . 109.8 ?
N3 C14 H14B . . 109.8 ?
C15 C14 H14B . . 109.8 ?
H14A C14 H14B . . 108.2 ?
C16 C15 C14 . . 117.9(6) ?
C16 C15 H15A . . 107.8 ?
C14 C15 H15A . . 107.8 ?
C16 C15 H15B . . 107.8 ?
C14 C15 H15B . . 107.8 ?
H15A C15 H15B . . 107.2 ?
N4 C16 C15 . . 116.3(5) ?
N4 C16 H16A . . 108.2 ?
C15 C16 H16A . . 108.2 ?
N4 C16 H16B . . 108.2 ?
C15 C16 H16B . . 108.2 ?
H16A C16 H16B . . 107.4 ?
N4 C17 C18 . . 129.6(6) ?
N4 C17 H17 . . 115.2 ?
C18 C17 H17 . . 115.2 ?
C23 C18 C19 . . 122.1(6) ?
C23 C18 C17 . . 123.8(5) ?
C19 C18 C17 . . 114.1(6) ?
C20 C19 C18 . . 120.2(7) ?
C20 C19 H19 . . 119.9 ?
C18 C19 H19 . . 119.9 ?
C21 C20 C19 . . 118.0(6) ?
C21 C20 C24 . . 121.3(6) ?
C19 C20 C24 . . 120.7(7) ?
C20 C21 C22 . . 121.9(6) ?
C20 C21 H21 . . 119.0 ?
C22 C21 H21 . . 119.0 ?
C23 C22 C21 . . 121.2(6) ?
C23 C22 C13 . 3_565 124.8(6) ?
C21 C22 C13 . 3_565 113.9(6) ?
O3 C23 C22 . . 122.7(5) ?
O3 C23 C18 . . 120.9(5) ?
C22 C23 C18 . . 116.4(5) ?
C20 C24 H24A . . 109.5 ?
C20 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C20 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
O11 Cl1 O12 . . 110.6(3) ?
O11 Cl1 O14 . . 107.6(3) ?
O12 Cl1 O14 . . 108.7(3) ?
O11 Cl1 O13 . . 113.4(3) ?
O12 Cl1 O13 . . 107.8(3) ?
O14 Cl1 O13 . . 108.7(3) ?
O23 Cl2 O24 . . 112.1(3) ?
O23 Cl2 O22 . . 108.8(3) ?
O24 Cl2 O22 . . 110.2(3) ?
O23 Cl2 O21 . . 110.0(3) ?
O24 Cl2 O21 . . 109.7(3) ?
O22 Cl2 O21 . . 105.9(3) ?
C1 N1 C2 . . 115.7(5) ?
C1 N1 Cd1 . . 123.5(4) ?
C2 N1 Cd1 . . 120.7(4) ?
C5 N2 C4 . . 114.7(5) ?
C5 N2 Cd1 . . 121.6(4) ?
C4 N2 Cd1 . . 123.6(4) ?
C13 N3 C14 . . 114.6(5) ?
C13 N3 Cd2 . . 121.7(4) ?
C14 N3 Cd2 . . 123.7(4) ?
C17 N4 C16 . . 112.5(6) ?
C17 N4 Cd2 . . 122.8(4) ?
C16 N4 Cd2 . . 124.3(4) ?
C11 O1 Cd1 . . 128.1(3) ?
C11 O1 Cd1 . 3_676 127.6(3) ?
Cd1 O1 Cd1 . 3_676 103.41(17) ?
Cd1 O2 H2D . . 109.4 ?
Cd1 O2 H2E . . 109.4 ?
H2D O2 H2E . . 109.5 ?
C23 O3 Cd2 . . 129.0(4) ?
C23 O3 Cd2 . 3_565 125.6(4) ?
Cd2 O3 Cd2 . 3_565 103.79(18) ?
Cd2 O4 H4D . . 109.8 ?
Cd2 O4 H4E . . 109.2 ?
H4D O4 H4E . . 109.5 ?
Cl1 O11 Cd1 . . 141.6(3) ?
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 . 1.962(5) y
Cd1 O1 . 1.964(4) y
Cd1 O1 3_676 1.971(4) y
Cd1 N2 . 1.974(5) y
Cd1 O2 . 2.390(4) y
Cd1 O11 . 2.610(4) y
Cd1 Cd1 3_676 3.0882(8) n
Cd2 O3 . 1.949(4) y
Cd2 N4 . 1.961(5) y
Cd2 O3 3_565 1.976(4) y
Cd2 N3 . 1.981(5) y
Cd2 O4 . 2.436(5) y
Cd2 Cd2 3_565 3.0880(8) n
C1 N1 . 1.293(8) ?
C1 C10 3_676 1.444(8) ?
C1 H1 . 0.9300 ?
C2 N1 . 1.447(8) ?
C2 C3 . 1.520(8) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C4 . 1.515(9) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 N2 . 1.507(7) ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 N2 . 1.273(8) ?
C5 C6 . 1.431(8) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.389(8) ?
C6 C11 . 1.436(7) ?
C7 C8 . 1.399(10) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.369(9) ?
C8 C12 . 1.510(8) ?
C9 C10 . 1.371(7) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.443(7) ?
C10 C1 3_676 1.444(8) ?
C11 O1 . 1.298(6) ?
C12 H12A . 0.9600 ?
C12 H12B . 0.9600 ?
C12 H12C . 0.9600 ?
C13 N3 . 1.288(8) ?
C13 C22 3_565 1.427(10) ?
C13 H13 . 0.9300 ?
C14 N3 . 1.486(7) ?
C14 C15 . 1.513(9) ?
C14 H14A . 0.9700 ?
C14 H14B . 0.9700 ?
C15 C16 . 1.509(10) ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
C16 N4 . 1.450(7) ?
C16 H16A . 0.9700 ?
C16 H16B . 0.9700 ?
C17 N4 . 1.267(8) ?
C17 C18 . 1.453(9) ?
C17 H17 . 0.9300 ?
C18 C23 . 1.402(8) ?
C18 C19 . 1.425(9) ?
C19 C20 . 1.387(10) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.381(9) ?
C20 C24 . 1.511(8) ?
C21 C22 . 1.415(9) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.393(8) ?
C22 C13 3_565 1.427(10) ?
C23 O3 . 1.338(6) ?
C24 H24A . 0.9600 ?
C24 H24B . 0.9600 ?
C24 H24C . 0.9600 ?
Cl1 O11 . 1.378(4) ?
Cl1 O12 . 1.381(5) ?
Cl1 O14 . 1.386(4) ?
Cl1 O13 . 1.388(5) ?
Cl2 O23 . 1.381(5) ?
Cl2 O24 . 1.384(5) ?
Cl2 O22 . 1.405(5) ?
Cl2 O21 . 1.411(5) ?
O1 Cd1 3_676 1.971(4) ?
O2 H2D . 0.9600 ?
O2 H2E . 0.9600 ?
O3 Cd2 3_565 1.976(4) ?
O4 H4D . 0.9600 ?
O4 H4E . 0.9600 ?
