#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:01:25 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180408 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/77/7207726.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_7207726
loop_
_publ_author_name
'Croitor, Lilia'
'Coropceanu, Eduard B.'
'Siminel, Anatolii V.'
'Kulikova, Olga'
'Zelentsov, Vyacheslav I.'
'Datsko, Tatiana'
'Fonari, Marina S.'
_publ_section_title
;
 1,2-Cyclohexanedionedioxime as a useful co-ligand for fabrication of
 one-dimensional Zn(ii) and Cd(ii) coordination polymers with
 wheel-and-axle topology and luminescent properties
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              3750
_journal_paper_doi               10.1039/c2ce00020b
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         '2(C20 H24 Cd N4 O6)'
_chemical_formula_sum            'C40 H48 Cd2 N8 O12'
_chemical_formula_weight         1057.66
_chemical_name_common
;
catena{(mu2-1,2-bis(pyridyl)-ethane)-(1,2-cyclohexanedione dioxime)-
(di-formate)-cadmium(II)}
;
_chemical_name_systematic
;
catena{(mu2-1,2-bis(pyridyl)-ethane)-(1,2-cyclohexanedione dioxime)-
(di-formate)-cadmium(II)}
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Sat Dec 24 09:16:51 2011'
;
_audit_creation_method
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_cell_angle_alpha                104.30(2)
_cell_angle_beta                 116.29(3)
_cell_angle_gamma                102.62(2)
_cell_formula_units_Z            2
_cell_length_a                   13.924(4)
_cell_length_b                   14.118(3)
_cell_length_c                   14.651(4)
_cell_measurement_reflns_used    1696
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3147
_cell_measurement_theta_min      2.9431
_cell_volume                     2317.1(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9914
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_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  0.1233
_diffrn_reflns_av_sigmaI/netI    0.2868
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11946
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.984
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.950
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         7938
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.3080
_refine_ls_R_factor_gt           0.1424
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0197P)²+29.1850P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2040
_refine_ls_wR_factor_ref         0.2986
_reflns_number_gt                2508
_reflns_number_total             7938
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce00020b.txt
_cod_data_source_block           cl_1006
_cod_original_cell_volume        2317.3(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7207726
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.22328(14) 1.12818(13) 0.32697(15) 0.0666(6) Uani 1 1 d . . .
O1A O 0.0276(14) 1.0692(12) 0.4002(16) 0.101(6) Uani 1 1 d . . .
H1A H -0.0099 1.0486 0.3326 0.151 Uiso 1 1 calc R . .
O2A O 0.4781(13) 1.2729(12) 0.5645(12) 0.085(5) Uani 1 1 d . . .
H2A H 0.4930 1.2566 0.5160 0.127 Uiso 1 1 calc R . .
O3A O 0.0663(15) 1.0679(12) 0.1561(14) 0.090(5) Uani 1 1 d . . .
O4A O -0.0744(15) 1.0148(17) 0.1902(18) 0.124(8) Uani 1 1 d . . .
O5A O 0.3362(15) 1.1423(14) 0.2586(17) 0.109(7) Uani 1 1 d . . .
O6A O 0.5133(18) 1.2204(19) 0.4099(19) 0.138(9) Uani 1 1 d . . .
N1A N 0.1413(15) 1.1306(12) 0.4406(17) 0.063(5) Uani 1 1 d . . .
N2A N 0.3632(19) 1.2139(19) 0.523(2) 0.101(9) Uani 1 1 d . . .
N3A N 0.2210(14) 0.3023(13) 0.3440(13) 0.058(5) Uani 1 1 d . . .
N4A N 0.2203(16) 0.9595(15) 0.3256(17) 0.078(6) Uani 1 1 d . . .
C1A C 0.2090(18) 1.1674(16) 0.5462(19) 0.063(7) Uani 1 1 d . . .
C2A C 0.3324(18) 1.2303(18) 0.588(2) 0.071(7) Uani 1 1 d . . .
C3A C 0.404(3) 1.301(2) 0.704(2) 0.111(10) Uani 1 1 d . . .
H3A1 H 0.4394 1.3708 0.7086 0.133 Uiso 1 1 calc R . .
H3A2 H 0.4667 1.2778 0.7397 0.133 Uiso 1 1 calc R . .
C4A C 0.348(3) 1.312(3) 0.772(3) 0.137(12) Uani 1 1 d . . .
H4A1 H 0.4073 1.3416 0.8498 0.164 Uiso 1 1 calc R . .
H4A2 H 0.3094 1.3612 0.7582 0.164 Uiso 1 1 calc R . .
C5A C 0.267(3) 1.214(3) 0.744(3) 0.124(11) Uani 1 1 d . . .
H5A1 H 0.2355 1.2242 0.7916 0.149 Uiso 1 1 calc R . .
H5A2 H 0.3076 1.1666 0.7608 0.149 Uiso 1 1 calc R . .
C6A C 0.165(2) 1.159(2) 0.622(3) 0.114(10) Uani 1 1 d . . .
H6A1 H 0.1276 1.0848 0.6055 0.136 Uiso 1 1 calc R . .
H6A2 H 0.1088 1.1914 0.6113 0.136 Uiso 1 1 calc R . .
C7A C -0.034(2) 1.0304(19) 0.137(3) 0.100(11) Uani 1 1 d . . .
H7A H -0.0906 1.0101 0.0628 0.120 Uiso 1 1 calc R . .
C8A C 0.443(3) 1.180(2) 0.311(3) 0.080(9) Uani 1 1 d . . .
H8A H 0.4753 1.1776 0.2672 0.096 Uiso 1 1 calc R . .
C9A C 0.3033(19) 0.9283(18) 0.328(2) 0.095(9) Uani 1 1 d . . .
H9A H 0.3688 0.9780 0.3412 0.114 Uiso 1 1 calc R . .
C10A C 0.3009(19) 0.8271(18) 0.314(2) 0.090(9) Uani 1 1 d . . .
H10A H 0.3650 0.8123 0.3205 0.108 Uiso 1 1 calc R . .
C11A C 0.207(2) 0.7498(17) 0.291(2) 0.075(7) Uani 1 1 d . . .
C12A C 0.1209(16) 0.7796(16) 0.2930(18) 0.074(7) Uani 1 1 d . . .
H12A H 0.0583 0.7316 0.2865 0.089 Uiso 1 1 calc R . .
C13A C 0.127(2) 0.8819(18) 0.3049(18) 0.070(7) Uani 1 1 d . . .
H13A H 0.0638 0.8981 0.2984 0.084 Uiso 1 1 calc R . .
C14A C 0.209(2) 0.6440(15) 0.284(2) 0.077(7) Uani 1 1 d . . .
H14A H 0.1400 0.5924 0.2154 0.092 Uiso 1 1 calc R . .
H14B H 0.2748 0.6394 0.2794 0.092 Uiso 1 1 calc R . .
C15A C 0.2133(18) 0.6119(15) 0.3736(19) 0.070(7) Uani 1 1 d . . .
H15A H 0.1470 0.6155 0.3788 0.084 Uiso 1 1 calc R . .
H15B H 0.2822 0.6625 0.4429 0.084 Uiso 1 1 calc R . .
C16A C 0.2144(18) 0.5031(16) 0.3611(18) 0.064(6) Uani 1 1 d . . .
C17A C 0.1163(18) 0.4163(16) 0.3216(19) 0.074(7) Uani 1 1 d . . .
H17A H 0.0465 0.4242 0.3042 0.088 Uiso 1 1 calc R . .
C18A C 0.1225(18) 0.3187(15) 0.3083(19) 0.075(7) Uani 1 1 d . . .
H18A H 0.0538 0.2604 0.2721 0.090 Uiso 1 1 calc R . .
C19A C 0.319(2) 0.3861(16) 0.384(2) 0.086(8) Uani 1 1 d . . .
H19A H 0.3898 0.3783 0.4074 0.104 Uiso 1 1 calc R . .
C20A C 0.3115(18) 0.4803(17) 0.389(2) 0.089(8) Uani 1 1 d . . .
H20A H 0.3794 0.5357 0.4144 0.106 Uiso 1 1 calc R . .
Cd2 Cd 0.68339(15) 0.29081(14) 0.03974(17) 0.0784(7) Uani 1 1 d . . .
N1B N 0.8052(17) 0.3608(15) 0.234(2) 0.086(7) Uani 1 1 d . . .
N2B N 0.7030(18) 0.1634(15) 0.123(2) 0.075(6) Uani 1 1 d . . .
N3B N 0.8417(13) 0.2865(14) 0.0190(16) 0.070(6) Uani 1 1 d . . .
N4B N 1.5268(14) 0.2873(14) 0.0641(16) 0.067(6) Uani 1 1 d . . .
O1B O 0.8715(12) 0.4671(12) 0.3092(12) 0.073(4) Uani 1 1 d . . .
H1B H 0.8650 0.5054 0.2747 0.110 Uiso 1 1 calc R . .
O2B O 0.6448(12) 0.0573(12) 0.0601(13) 0.085(5) Uani 1 1 d . . .
H2B H 0.6116 0.0472 -0.0057 0.128 Uiso 1 1 calc R . .
O3B O 0.5678(17) 0.198(2) -0.1365(16) 0.118(7) Uani 1 1 d . . .
O4B O 0.5510(19) 0.0299(17) -0.1439(19) 0.126(8) Uani 1 1 d . . .
O5B O 0.6895(17) 0.4453(18) 0.022(2) 0.134(9) Uani 1 1 d . . .
O6B O 0.846(2) 0.557(2) 0.183(3) 0.219(17) Uani 1 1 d . . .
C1B C 0.815(2) 0.306(2) 0.286(2) 0.079(8) Uani 1 1 d . . .
C2B C 0.763(3) 0.198(3) 0.234(3) 0.088(10) Uani 1 1 d . . .
C3B C 0.7498(18) 0.1110(17) 0.2704(19) 0.080(7) Uani 1 1 d . . .
H3B1 H 0.7935 0.0702 0.2573 0.096 Uiso 1 1 calc R . .
H3B2 H 0.6691 0.0647 0.2302 0.096 Uiso 1 1 calc R . .
C4B C 0.797(2) 0.162(2) 0.397(3) 0.108(10) Uani 1 1 d . . .
H4B1 H 0.7387 0.1810 0.4078 0.129 Uiso 1 1 calc R . .
H4B2 H 0.8128 0.1107 0.4297 0.129 Uiso 1 1 calc R . .
C5B C 0.902(3) 0.255(3) 0.452(3) 0.127(10) Uani 1 1 d U . .
H5B1 H 0.9582 0.2333 0.4397 0.153 Uiso 1 1 calc R . .
H5B2 H 0.9324 0.2799 0.5307 0.153 Uiso 1 1 calc R . .
C6B C 0.893(3) 0.350(3) 0.417(3) 0.146(12) Uani 1 1 d . . .
H6B1 H 0.9696 0.3976 0.4424 0.175 Uiso 1 1 calc R . .
H6B2 H 0.8588 0.3879 0.4499 0.175 Uiso 1 1 calc R . .
C7B C 0.536(2) 0.097(3) -0.184(3) 0.099(11) Uani 1 1 d . . .
H7B H 0.4945 0.0703 -0.2612 0.119 Uiso 1 1 calc R . .
C8B C 0.771(3) 0.543(3) 0.095(4) 0.16(2) Uani 1 1 d . . .
H8B H 0.7672 0.5999 0.0742 0.187 Uiso 1 1 calc R . .
C9B C 0.8493(19) 0.1905(17) -0.015(2) 0.092(9) Uani 1 1 d . . .
H9B H 0.7908 0.1298 -0.0330 0.111 Uiso 1 1 calc R . .
C10B C 0.9395(17) 0.1821(18) -0.0237(19) 0.078(8) Uani 1 1 d . . .
H10B H 0.9448 0.1162 -0.0409 0.093 Uiso 1 1 calc R . .
C11B C 1.0218(17) 0.2644(18) -0.0085(18) 0.064(6) Uani 1 1 d . . .
C12B C 1.0154(16) 0.3644(15) 0.0302(16) 0.062(6) Uani 1 1 d . . .
H12B H 1.0735 0.4261 0.0490 0.074 Uiso 1 1 calc R . .
C13B C 0.9230(18) 0.3684(17) 0.039(2) 0.085(8) Uani 1 1 d . . .
H13B H 0.9182 0.4340 0.0615 0.102 Uiso 1 1 calc R . .
C14B C 1.1272(15) 0.2648(18) -0.0148(18) 0.068(7) Uani 1 1 d . . .
H14C H 1.1069 0.1990 -0.0722 0.082 Uiso 1 1 calc R . .
H14D H 1.1497 0.3217 -0.0361 0.082 Uiso 1 1 calc R . .
C15B C 1.2273(18) 0.2780(18) 0.0902(18) 0.074(7) Uani 1 1 d . A .
H15C H 1.2056 0.2202 0.1107 0.089 Uiso 1 1 calc R . .
H15D H 1.2467 0.3431 0.1482 0.089 Uiso 1 1 calc R . .
C16B C 1.3342(19) 0.2809(19) 0.0833(19) 0.065(7) Uani 1 1 d . . .
C17B C 1.428(2) 0.372(2) 0.129(2) 0.122(12) Uani 1 1 d . A 1
H17B H 1.4292 0.4359 0.1668 0.147 Uiso 1 1 calc R A 1
C18B C 1.516(2) 0.369(2) 0.119(3) 0.129(12) Uani 1 1 d . A 1
H18B H 1.5791 0.4327 0.1554 0.155 Uiso 1 1 calc R A 1
C19B C 1.4378(17) 0.2009(17) 0.018(2) 0.075(8) Uani 1 1 d . A 1
H19B H 1.4387 0.1394 -0.0224 0.090 Uiso 1 1 calc R A 1
C20B C 1.3417(14) 0.1941(17) 0.0262(17) 0.062(6) Uani 1 1 d . A 1
H20B H 1.2811 0.1291 -0.0081 0.075 Uiso 1 1 calc R A 1
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
O5A Cd1 O3A 90.3(7) . .
O5A Cd1 N4A 93.2(6) . .
O3A Cd1 N4A 95.6(6) . .
O5A Cd1 N1A 167.0(7) . .
O3A Cd1 N1A 102.7(6) . .
N4A Cd1 N1A 86.6(6) . .
O5A Cd1 N2A 101.4(7) . .
O3A Cd1 N2A 165.5(6) . .
N4A Cd1 N2A 92.3(7) . .
N1A Cd1 N2A 65.7(6) . .
O5A Cd1 N3A 92.6(6) . 1_565
O3A Cd1 N3A 86.8(5) . 1_565
N4A Cd1 N3A 173.6(6) . 1_565
N1A Cd1 N3A 87.2(5) . 1_565
N2A Cd1 N3A 84.1(6) . 1_565
N1A O1A H1A 109.5 . .
N2A O2A H2A 109.5 . .
C7A O3A Cd1 122.0(18) . .
C8A O5A Cd1 127.2(19) . .
C1A N1A O1A 115.3(18) . .
C1A N1A Cd1 119.2(15) . .
O1A N1A Cd1 123.1(14) . .
C2A N2A O2A 115(2) . .
C2A N2A Cd1 120.5(17) . .
O2A N2A Cd1 121.7(12) . .
C18A N3A C19A 117.2(17) . .
C18A N3A Cd1 121.3(14) . 1_545
C19A N3A Cd1 121.4(11) . 1_545
C9A N4A C13A 113.8(18) . .
C9A N4A Cd1 121.7(14) . .
C13A N4A Cd1 123.8(13) . .
N1A C1A C2A 115(2) . .
N1A C1A C6A 122(2) . .
C2A C1A C6A 123(2) . .
N2A C2A C3A 126(2) . .
N2A C2A C1A 117(3) . .
C3A C2A C1A 117(3) . .
C2A C3A C4A 118(3) . .
C2A C3A H3A1 107.8 . .
C4A C3A H3A1 107.8 . .
C2A C3A H3A2 107.8 . .
C4A C3A H3A2 107.8 . .
H3A1 C3A H3A2 107.1 . .
C5A C4A C3A 111(3) . .
C5A C4A H4A1 109.4 . .
C3A C4A H4A1 109.4 . .
C5A C4A H4A2 109.4 . .
C3A C4A H4A2 109.4 . .
H4A1 C4A H4A2 108.0 . .
C4A C5A C6A 115(3) . .
C4A C5A H5A1 108.5 . .
C6A C5A H5A1 108.5 . .
C4A C5A H5A2 108.5 . .
C6A C5A H5A2 108.5 . .
H5A1 C5A H5A2 107.5 . .
C1A C6A C5A 110(2) . .
C1A C6A H6A1 109.6 . .
C5A C6A H6A1 109.6 . .
C1A C6A H6A2 109.6 . .
C5A C6A H6A2 109.6 . .
H6A1 C6A H6A2 108.2 . .
O4A C7A O3A 135(3) . .
O4A C7A H7A 112.5 . .
O3A C7A H7A 112.5 . .
O6A C8A O5A 131(3) . .
O6A C8A H8A 114.5 . .
O5A C8A H8A 114.5 . .
N4A C9A C10A 125(2) . .
N4A C9A H9A 117.5 . .
C10A C9A H9A 117.5 . .
C11A C10A C9A 120.9(19) . .
C11A C10A H10A 119.5 . .
C9A C10A H10A 119.5 . .
C10A C11A C12A 116.2(19) . .
C10A C11A C14A 120.6(19) . .
C12A C11A C14A 122(2) . .
C11A C12A C13A 120(2) . .
C11A C12A H12A 120.1 . .
C13A C12A H12A 120.1 . .
N4A C13A C12A 123.9(18) . .
N4A C13A H13A 118.1 . .
C12A C13A H13A 118.1 . .
C15A C14A C11A 118.7(18) . .
C15A C14A H14A 107.6 . .
C11A C14A H14A 107.6 . .
C15A C14A H14B 107.6 . .
C11A C14A H14B 107.6 . .
H14A C14A H14B 107.1 . .
C14A C15A C16A 115.5(17) . .
C14A C15A H15A 108.4 . .
C16A C15A H15A 108.4 . .
C14A C15A H15B 108.4 . .
C16A C15A H15B 108.4 . .
H15A C15A H15B 107.5 . .
C20A C16A C17A 113.4(18) . .
C20A C16A C15A 124(2) . .
C17A C16A C15A 122.8(17) . .
C18A C17A C16A 119.7(18) . .
C18A C17A H17A 120.1 . .
C16A C17A H17A 120.1 . .
N3A C18A C17A 124(2) . .
N3A C18A H18A 118.0 . .
C17A C18A H18A 118.0 . .
C20A C19A N3A 118.5(19) . .
C20A C19A H19A 120.8 . .
N3A C19A H19A 120.8 . .
C19A C20A C16A 127(2) . .
C19A C20A H20A 116.7 . .
C16A C20A H20A 116.7 . .
O3B Cd2 O5B 93.8(9) . .
O3B Cd2 N4B 91.6(6) . 1_455
O5B Cd2 N4B 87.9(5) . 1_455
O3B Cd2 N1B 169.2(8) . .
O5B Cd2 N1B 97.0(8) . .
N4B Cd2 N1B 88.0(6) 1_455 .
O3B Cd2 N3B 89.0(6) . .
O5B Cd2 N3B 95.3(5) . .
N4B Cd2 N3B 176.7(5) 1_455 .
N1B Cd2 N3B 90.8(6) . .
O3B Cd2 N2B 105.0(9) . .
O5B Cd2 N2B 160.4(9) . .
N4B Cd2 N2B 86.1(5) 1_455 .
N1B Cd2 N2B 64.2(7) . .
N3B Cd2 N2B 90.6(5) . .
C1B N1B O1B 109(3) . .
C1B N1B Cd2 122(2) . .
O1B N1B Cd2 129.2(14) . .
C2B N2B O2B 119(2) . .
C2B N2B Cd2 119.0(17) . .
O2B N2B Cd2 121.3(17) . .
C13B N3B C9B 117.2(16) . .
C13B N3B Cd2 124.8(13) . .
C9B N3B Cd2 118.0(13) . .
C19B N4B C18B 112.8(17) . .
C19B N4B Cd2 121.3(14) . 1_655
C18B N4B Cd2 125.9(15) . 1_655
N1B O1B H1B 109.5 . .
N2B O2B H2B 109.5 . .
C7B O3B Cd2 125(2) . .
C8B O5B Cd2 127.8(19) . .
N1B C1B C2B 122(3) . .
N1B C1B C6B 124(3) . .
C2B C1B C6B 115(3) . .
N2B C2B C1B 113(2) . .
N2B C2B C3B 112(3) . .
C1B C2B C3B 135(3) . .
C2B C3B C4B 107(2) . .
C2B C3B H3B1 110.4 . .
C4B C3B H3B1 110.4 . .
C2B C3B H3B2 110.4 . .
C4B C3B H3B2 110.4 . .
H3B1 C3B H3B2 108.6 . .
C5B C4B C3B 110(2) . .
C5B C4B H4B1 109.6 . .
C3B C4B H4B1 109.6 . .
C5B C4B H4B2 109.6 . .
C3B C4B H4B2 109.6 . .
H4B1 C4B H4B2 108.1 . .
C4B C5B C6B 118(3) . .
C4B C5B H5B1 107.9 . .
C6B C5B H5B1 107.9 . .
C4B C5B H5B2 107.9 . .
C6B C5B H5B2 107.9 . .
H5B1 C5B H5B2 107.2 . .
C5B C6B C1B 109(3) . .
C5B C6B H6B1 110.0 . .
C1B C6B H6B1 110.0 . .
C5B C6B H6B2 110.0 . .
C1B C6B H6B2 110.0 . .
H6B1 C6B H6B2 108.4 . .
O4B C7B O3B 130(4) . .
O4B C7B H7B 114.8 . .
O3B C7B H7B 114.8 . .
O6B C8B O5B 122(3) . .
O6B C8B H8B 119.2 . .
O5B C8B H8B 119.2 . .
C10B C9B N3B 121(2) . .
C10B C9B H9B 119.3 . .
N3B C9B H9B 119.3 . .
C11B C10B C9B 123(2) . .
C11B C10B H10B 118.6 . .
C9B C10B H10B 118.6 . .
C10B C11B C12B 115.4(16) . .
C10B C11B C14B 127.5(19) . .
C12B C11B C14B 116.8(19) . .
C13B C12B C11B 119.0(18) . .
C13B C12B H12B 120.5 . .
C11B C12B H12B 120.5 . .
N3B C13B C12B 123.8(18) . .
N3B C13B H13B 118.1 . .
C12B C13B H13B 118.1 . .
C15B C14B C11B 113.9(17) . .
C15B C14B H14C 108.8 . .
C11B C14B H14C 108.8 . .
C15B C14B H14D 108.8 . .
C11B C14B H14D 108.8 . .
H14C C14B H14D 107.7 . .
C14B C15B C16B 113.2(16) . .
C14B C15B H15C 108.9 . .
C16B C15B H15C 108.9 . .
C14B C15B H15D 108.9 . .
C16B C15B H15D 108.9 . .
H15C C15B H15D 107.7 . .
C20B C16B C17B 114.0(17) . .
C20B C16B C15B 123(2) . .
C17B C16B C15B 123(2) . .
C18B C17B C16B 120(2) . .
C18B C17B H17B 119.9 . .
C16B C17B H17B 119.9 . .
C17B C18B N4B 128(3) . .
C17B C18B H18B 116.0 . .
N4B C18B H18B 116.0 . .
N4B C19B C20B 124.2(19) . .
N4B C19B H19B 117.9 . .
C20B C19B H19B 117.9 . .
C16B C20B C19B 121(2) . .
C16B C20B H20B 119.5 . .
C19B C20B H20B 119.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O5A 2.207(14) .
Cd1 O3A 2.249(17) .
Cd1 N4A 2.367(16) .
Cd1 N1A 2.397(16) .
Cd1 N2A 2.41(2) .
Cd1 N3A 2.417(15) 1_565
O1A N1A 1.388(19) .
O1A H1A 0.8200 .
O2A N2A 1.39(2) .
O2A H2A 0.8200 .
O3A C7A 1.25(2) .
O4A C7A 1.18(3) .
O5A C8A 1.24(3) .
O6A C8A 1.21(3) .
N1A C1A 1.28(2) .
N2A C2A 1.20(3) .
N3A C18A 1.33(2) .
N3A C19A 1.36(2) .
N3A Cd1 2.417(15) 1_545
N4A C9A 1.31(2) .
N4A C13A 1.36(2) .
C1A C2A 1.50(3) .
C1A C6A 1.51(3) .
C2A C3A 1.46(3) .
C3A C4A 1.51(3) .
C3A H3A1 0.9700 .
C3A H3A2 0.9700 .
C4A C5A 1.42(3) .
C4A H4A1 0.9700 .
C4A H4A2 0.9700 .
C5A C6A 1.55(3) .
C5A H5A1 0.9700 .
C5A H5A2 0.9700 .
C6A H6A1 0.9700 .
C6A H6A2 0.9700 .
C7A H7A 0.9300 .
C8A H8A 0.9300 .
C9A C10A 1.38(3) .
C9A H9A 0.9300 .
C10A C11A 1.34(3) .
C10A H10A 0.9300 .
C11A C12A 1.37(2) .
C11A C14A 1.48(2) .
C12A C13A 1.39(2) .
C12A H12A 0.9300 .
C13A H13A 0.9300 .
C14A C15A 1.47(2) .
C14A H14A 0.9700 .
C14A H14B 0.9700 .
C15A C16A 1.51(2) .
C15A H15A 0.9700 .
C15A H15B 0.9700 .
C16A C20A 1.37(2) .
C16A C17A 1.39(2) .
C17A C18A 1.37(2) .
C17A H17A 0.9300 .
C18A H18A 0.9300 .
C19A C20A 1.34(2) .
C19A H19A 0.9300 .
C20A H20A 0.9300 .
Cd2 O3B 2.17(2) .
Cd2 O5B 2.247(17) .
Cd2 N4B 2.352(13) 1_455
Cd2 N1B 2.36(2) .
Cd2 N3B 2.366(12) .
Cd2 N2B 2.408(17) .
N1B C1B 1.20(3) .
N1B O1B 1.41(2) .
N2B C2B 1.35(3) .
N2B O2B 1.37(2) .
N3B C13B 1.29(2) .
N3B C9B 1.37(2) .
N4B C19B 1.29(2) .
N4B C18B 1.31(3) .
N4B Cd2 2.352(13) 1_655
O1B H1B 0.8200 .
O2B H2B 0.8200 .
O3B C7B 1.29(3) .
O4B C7B 1.24(3) .
O5B C8B 1.35(5) .
O6B C8B 1.18(5) .
C1B C2B 1.37(4) .
C1B C6B 1.59(4) .
C2B C3B 1.46(3) .
C3B C4B 1.57(3) .
C3B H3B1 0.9700 .
C3B H3B2 0.9700 .
C4B C5B 1.45(3) .
C4B H4B1 0.9700 .
C4B H4B2 0.9700 .
C5B C6B 1.56(3) .
C5B H5B1 0.9700 .
C5B H5B2 0.9700 .
C6B H6B1 0.9700 .
C6B H6B2 0.9700 .
C7B H7B 0.9300 .
C8B H8B 0.9300 .
C9B C10B 1.34(2) .
C9B H9B 0.9300 .
C10B C11B 1.33(3) .
C10B H10B 0.9300 .
C11B C12B 1.42(2) .
C11B C14B 1.51(2) .
C12B C13B 1.36(2) .
C12B H12B 0.9300 .
C13B H13B 0.9300 .
C14B C15B 1.48(2) .
C14B H14C 0.9700 .
C14B H14D 0.9700 .
C15B C16B 1.53(2) .
C15B H15C 0.9700 .
C15B H15D 0.9700 .
C16B C20B 1.36(3) .
C16B C17B 1.37(3) .
C17B C18B 1.30(2) .
C17B H17B 0.9300 .
C18B H18B 0.9300 .
C19B C20B 1.38(2) .
C19B H19B 0.9300 .
C20B H20B 0.9300 .
