#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:58:17 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180458 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/27/7212766.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_7212766
loop_
_publ_author_name
'Su, Zhi'
'Chen, Man-Sheng'
'Fan, Jian'
'Chen, Min'
'Chen, Shui-Sheng'
'Luo, Li'
'Sun, Wei-Yin'
_publ_section_title
;
 Spontaneous resolution of two homochiral ferroelectric cadmium(ii)
 frameworks and an achiral framework from a one-pot reaction involving
 achiral rigid ligands
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              2040
_journal_paper_doi               10.1039/c0ce00054j
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C23 H16 Cd N6 O4, 2(H2 O)'
_chemical_formula_sum            'C23 H20 Cd N6 O6'
_chemical_formula_weight         588.82
_chemical_name_systematic
;
?
;
_space_group_IT_number           78
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4cw'
_symmetry_space_group_name_H-M   'P 43'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0752(5)
_cell_length_b                   9.0752(5)
_cell_length_c                   27.014(3)
_cell_measurement_reflns_used    4251
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.24
_cell_volume                     2224.9(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0642
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            11301
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_T_max  0.8770
_exptl_absorpt_correction_T_min  0.7461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs,bruker(2000)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       claviform
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.905
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4010
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0389
_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)+(0.0530P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0914
_reflns_number_gt                3810
_reflns_number_total             4010
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00054j.txt
_cod_data_source_block           1L
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               7212766
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'
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
C1 C 0.4737(6) 0.8842(6) 0.6966(2) 0.0288(12) Uani 1 1 d .
C2 C 0.5129(6) 0.7883(5) 0.7336(2) 0.0262(12) Uani 1 1 d .
H6A H 0.5850 0.8138 0.7565 0.031 Uiso 1 1 calc R
C3 C 0.4436(5) 0.6539(5) 0.7362(2) 0.0246(11) Uani 1 1 d .
C4 C 0.3362(6) 0.6141(6) 0.70213(19) 0.0275(12) Uani 1 1 d .
H4A H 0.2928 0.5213 0.7034 0.033 Uiso 1 1 calc R
C5 C 0.2945(6) 0.7158(6) 0.66591(19) 0.0258(11) Uani 1 1 d .
C6 C 0.3651(6) 0.8506(6) 0.6626(2) 0.0316(13) Uani 1 1 d .
H2A H 0.3399 0.9174 0.6379 0.038 Uiso 1 1 calc R
C7 C 0.6223(6) 1.0799(6) 0.6553(2) 0.0334(13) Uani 1 1 d .
H9A H 0.6355 1.0322 0.6252 0.040 Uiso 1 1 calc R
C8 C 0.6316(7) 1.2381(6) 0.7132(2) 0.0401(15) Uani 1 1 d .
H8A H 0.6539 1.3230 0.7309 0.048 Uiso 1 1 calc R
C9 C 0.5510(7) 1.1262(6) 0.7305(2) 0.0386(15) Uani 1 1 d .
H7A H 0.5074 1.1193 0.7616 0.046 Uiso 1 1 calc R
C10 C 0.4007(6) 0.4384(6) 0.7917(2) 0.0293(13) Uani 1 1 d .
H15A H 0.3076 0.4144 0.7798 0.035 Uiso 1 1 calc R
C11 C 0.6007(6) 0.4341(6) 0.8328(2) 0.0321(13) Uani 1 1 d .
H14A H 0.6734 0.4057 0.8550 0.039 Uiso 1 1 calc R
C12 C 0.6105(6) 0.5499(6) 0.8004(2) 0.0316(13) Uani 1 1 d .
H13A H 0.6892 0.6148 0.7970 0.038 Uiso 1 1 calc R
C13 C 0.1230(5) 0.5480(6) 0.6238(2) 0.0316(11) Uani 1 1 d .
H12A H 0.1652 0.4604 0.6347 0.038 Uiso 1 1 calc R
C14 C -0.0212(7) 0.7045(7) 0.5891(2) 0.0450(16) Uani 1 1 d .
H11A H -0.0995 0.7454 0.5716 0.054 Uiso 1 1 calc R
C15 C 0.0879(7) 0.7805(6) 0.6112(2) 0.0397(15) Uani 1 1 d .
H10A H 0.0997 0.8823 0.6109 0.048 Uiso 1 1 calc R
C16 C 1.1014(7) 1.0980(6) 0.5381(2) 0.0394(15) Uani 1 1 d .
C17 C 1.0621(7) 1.0100(7) 0.4995(2) 0.0431(16) Uani 1 1 d .
H17A H 0.9638 1.0032 0.4901 0.052 Uiso 1 1 calc R
C18 C 1.1698(7) 0.9298(7) 0.4740(2) 0.0451(16) Uani 1 1 d .
H18A H 1.1419 0.8661 0.4487 0.054 Uiso 1 1 calc R
C19 C 1.3158(7) 0.9441(6) 0.4859(3) 0.0393(15) Uani 1 1 d .
C20 C 1.3548(7) 1.0337(7) 0.5260(2) 0.0434(16) Uani 1 1 d .
H20A H 1.4533 1.0425 0.5351 0.052 Uiso 1 1 calc R
C21 C 1.2488(7) 1.1087(6) 0.5521(2) 0.0391(14) Uani 1 1 d .
H21A H 1.2754 1.1666 0.5791 0.047 Uiso 1 1 calc R
C22 C 0.9867(7) 1.1849(6) 0.5662(2) 0.0385(15) Uani 1 1 d .
C23 C 1.4336(8) 0.8712(7) 0.4542(2) 0.0457(17) Uani 1 1 d .
Cd1 Cd 0.81845(4) 1.37670(4) 0.625043(17) 0.02461(11) Uani 1 1 d .
N1 N 0.6765(5) 1.2105(5) 0.66603(17) 0.0315(11) Uani 1 1 d .
N2 N 0.5455(5) 1.0241(5) 0.69353(16) 0.0273(10) Uani 1 1 d .
N3 N 0.4673(5) 0.3671(5) 0.82711(17) 0.0278(10) Uani 1 1 d .
N4 N 0.4829(5) 0.5513(4) 0.77431(16) 0.0244(10) Uani 1 1 d .
N5 N 0.0027(5) 0.5535(6) 0.59675(19) 0.0376(12) Uani 1 1 d .
N6 N 0.1786(5) 0.6807(4) 0.63405(17) 0.0257(11) Uani 1 1 d .
O1 O 1.0157(5) 1.2224(5) 0.61014(16) 0.0510(12) Uani 1 1 d .
O2 O 0.8675(5) 1.2157(5) 0.54660(19) 0.0523(12) Uani 1 1 d .
O3 O 1.3984(6) 0.7712(5) 0.42630(18) 0.0604(14) Uani 1 1 d .
O4 O 1.5604(5) 0.9232(5) 0.45580(17) 0.0524(12) Uani 1 1 d .
O1W O 0.7074(6) 0.9452(7) 0.5463(2) 0.0809(18) Uani 1 1 d .
O2W O 0.7661(7) 0.2340(7) 0.4397(3) 0.098(2) Uani 1 1 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
C2 C1 C6 122.0(5) . .
C2 C1 N2 119.2(5) . .
C6 C1 N2 118.8(5) . .
C1 C2 C3 118.7(5) . .
C1 C2 H6A 120.6 . .
C3 C2 H6A 120.6 . .
C2 C3 C4 121.3(5) . .
C2 C3 N4 119.9(5) . .
C4 C3 N4 118.8(4) . .
C3 C4 C5 118.8(5) . .
C3 C4 H4A 120.6 . .
C5 C4 H4A 120.6 . .
C6 C5 N6 120.7(5) . .
C6 C5 C4 120.3(5) . .
N6 C5 C4 119.0(5) . .
C5 C6 C1 118.8(5) . .
C5 C6 H2A 120.6 . .
C1 C6 H2A 120.6 . .
N1 C7 N2 111.4(5) . .
N1 C7 H9A 124.3 . .
N2 C7 H9A 124.3 . .
C9 C8 N1 110.6(5) . .
C9 C8 H8A 124.7 . .
N1 C8 H8A 124.7 . .
C8 C9 N2 106.3(5) . .
C8 C9 H7A 126.9 . .
N2 C9 H7A 126.9 . .
N3 C10 N4 112.0(5) . .
N3 C10 H15A 124.0 . .
N4 C10 H15A 124.0 . .
N3 C11 C12 109.2(5) . .
N3 C11 H14A 125.4 . .
C12 C11 H14A 125.4 . .
N4 C12 C11 106.4(5) . .
N4 C12 H13A 126.8 . .
C11 C12 H13A 126.8 . .
N5 C13 N6 113.3(5) . .
N5 C13 H12A 123.4 . .
N6 C13 H12A 123.4 . .
C15 C14 N5 108.7(5) . .
C15 C14 H11A 125.6 . .
N5 C14 H11A 125.6 . .
C14 C15 N6 107.7(5) . .
C14 C15 H10A 126.2 . .
N6 C15 H10A 126.2 . .
C17 C16 C21 120.0(6) . .
C17 C16 C22 120.7(6) . .
C21 C16 C22 119.2(6) . .
C16 C17 C18 120.0(6) . .
C16 C17 H17A 120.0 . .
C18 C17 H17A 120.0 . .
C19 C18 C17 120.7(6) . .
C19 C18 H18A 119.7 . .
C17 C18 H18A 119.7 . .
C18 C19 C20 118.8(6) . .
C18 C19 C23 120.4(6) . .
C20 C19 C23 120.7(6) . .
C21 C20 C19 120.6(6) . .
C21 C20 H20A 119.7 . .
C19 C20 H20A 119.7 . .
C20 C21 C16 119.9(6) . .
C20 C21 H21A 120.1 . .
C16 C21 H21A 120.1 . .
O2 C22 O1 121.6(6) . .
O2 C22 C16 120.4(6) . .
O1 C22 C16 118.0(6) . .
O3 C23 O4 123.1(6) . .
O3 C23 C19 119.1(7) . .
O4 C23 C19 117.7(6) . .
N1 Cd1 N3 95.60(17) . 3_664
N1 Cd1 O1 97.00(17) . .
N3 Cd1 O1 133.89(16) 3_664 .
N1 Cd1 N5 167.92(17) . 1_665
N3 Cd1 N5 95.22(17) 3_664 1_665
O1 Cd1 N5 79.23(17) . 1_665
N1 Cd1 O4 86.61(16) . 4_585
N3 Cd1 O4 135.21(16) 3_664 4_585
O1 Cd1 O4 89.76(16) . 4_585
N5 Cd1 O4 81.93(16) 1_665 4_585
N1 Cd1 O3 100.07(17) . 4_585
N3 Cd1 O3 83.89(16) 3_664 4_585
O1 Cd1 O3 136.38(16) . 4_585
N5 Cd1 O3 75.78(17) 1_665 4_585
O4 Cd1 O3 51.92(16) 4_585 4_585
N1 Cd1 O2 96.92(16) . .
N3 Cd1 O2 82.34(15) 3_664 .
O1 Cd1 O2 52.19(14) . .
N5 Cd1 O2 89.83(16) 1_665 .
O4 Cd1 O2 141.95(16) 4_585 .
O3 Cd1 O2 159.05(16) 4_585 .
C7 N1 C8 105.1(5) . .
C7 N1 Cd1 134.7(4) . .
C8 N1 Cd1 120.3(4) . .
C7 N2 C9 106.7(4) . .
C7 N2 C1 128.0(5) . .
C9 N2 C1 125.3(5) . .
C10 N3 C11 105.8(5) . .
C10 N3 Cd1 128.1(4) . 4_465
C11 N3 Cd1 125.9(4) . 4_465
C10 N4 C12 106.5(4) . .
C10 N4 C3 127.2(5) . .
C12 N4 C3 126.3(4) . .
C13 N5 C14 104.3(5) . .
C13 N5 Cd1 111.7(4) . 1_445
C14 N5 Cd1 125.7(4) . 1_445
C13 N6 C15 106.0(4) . .
C13 N6 C5 128.2(5) . .
C15 N6 C5 125.4(4) . .
C22 O1 Cd1 99.5(4) . .
C22 O2 Cd1 85.9(4) . .
C23 O3 Cd1 90.0(4) . 3_854
C23 O4 Cd1 92.1(4) . 3_854
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.372(7) .
C1 C6 1.382(8) .
C1 N2 1.430(7) .
C2 C3 1.374(7) .
C2 H6A 0.9300 .
C3 C4 1.388(7) .
C3 N4 1.435(6) .
C4 C5 1.398(7) .
C4 H4A 0.9300 .
C5 C6 1.383(7) .
C5 N6 1.396(6) .
C6 H2A 0.9300 .
C7 N1 1.315(7) .
C7 N2 1.344(7) .
C7 H9A 0.9300 .
C8 C9 1.336(8) .
C8 N1 1.361(7) .
C8 H8A 0.9300 .
C9 N2 1.363(7) .
C9 H7A 0.9300 .
C10 N3 1.303(7) .
C10 N4 1.352(7) .
C10 H15A 0.9300 .
C11 N3 1.363(7) .
C11 C12 1.370(8) .
C11 H14A 0.9300 .
C12 N4 1.356(7) .
C12 H13A 0.9300 .
C13 N5 1.315(7) .
C13 N6 1.334(6) .
C13 H12A 0.9300 .
C14 C15 1.346(8) .
C14 N5 1.403(8) .
C14 H11A 0.9300 .
C15 N6 1.371(7) .
C15 H10A 0.9300 .
C16 C17 1.360(9) .
C16 C21 1.394(9) .
C16 C22 1.511(8) .
C17 C18 1.400(8) .
C17 H17A 0.9300 .
C18 C19 1.370(9) .
C18 H18A 0.9300 .
C19 C20 1.400(9) .
C19 C23 1.522(8) .
C20 C21 1.373(8) .
C20 H20A 0.9300 .
C21 H21A 0.9300 .
C22 O2 1.237(7) .
C22 O1 1.262(7) .
C23 O3 1.222(8) .
C23 O4 1.244(8) .
Cd1 N1 2.272(5) .
Cd1 N3 2.278(4) 3_664
Cd1 O1 2.308(4) .
Cd1 N5 2.440(5) 1_665
Cd1 O4 2.447(5) 4_585
Cd1 O3 2.504(5) 4_585
Cd1 O2 2.612(5) .
N3 Cd1 2.278(4) 4_465
N5 Cd1 2.440(5) 1_445
O3 Cd1 2.504(5) 3_854
O4 Cd1 2.447(5) 3_854
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C6 C1 C2 C3 1.2(8) . .
N2 C1 C2 C3 -179.8(5) . .
C1 C2 C3 C4 0.3(8) . .
C1 C2 C3 N4 179.7(5) . .
C2 C3 C4 C5 -2.6(8) . .
N4 C3 C4 C5 178.0(5) . .
C3 C4 C5 C6 3.5(8) . .
C3 C4 C5 N6 -175.0(5) . .
N6 C5 C6 C1 176.4(5) . .
C4 C5 C6 C1 -2.1(8) . .
C2 C1 C6 C5 -0.3(8) . .
N2 C1 C6 C5 -179.3(5) . .
N1 C8 C9 N2 0.5(7) . .
N3 C11 C12 N4 -1.1(7) . .
N5 C14 C15 N6 -1.8(7) . .
C21 C16 C17 C18 0.2(10) . .
C22 C16 C17 C18 -179.7(5) . .
C16 C17 C18 C19 -3.1(10) . .
C17 C18 C19 C20 3.7(9) . .
C17 C18 C19 C23 -172.6(6) . .
C18 C19 C20 C21 -1.6(9) . .
C23 C19 C20 C21 174.7(6) . .
C19 C20 C21 C16 -1.2(9) . .
C17 C16 C21 C20 1.9(9) . .
C22 C16 C21 C20 -178.1(5) . .
C17 C16 C22 O2 -23.0(9) . .
C21 C16 C22 O2 157.1(6) . .
C17 C16 C22 O1 155.9(6) . .
C21 C16 C22 O1 -24.0(8) . .
C18 C19 C23 O3 -18.6(9) . .
C20 C19 C23 O3 165.2(6) . .
C18 C19 C23 O4 157.1(6) . .
C20 C19 C23 O4 -19.2(9) . .
N2 C7 N1 C8 0.0(7) . .
N2 C7 N1 Cd1 178.8(4) . .
C9 C8 N1 C7 -0.3(7) . .
C9 C8 N1 Cd1 -179.3(4) . .
N3 Cd1 N1 C7 78.2(5) 3_664 .
O1 Cd1 N1 C7 -57.3(5) . .
N5 Cd1 N1 C7 -128.3(8) 1_665 .
O4 Cd1 N1 C7 -146.7(5) 4_585 .
O3 Cd1 N1 C7 163.0(5) 4_585 .
O2 Cd1 N1 C7 -4.7(5) . .
N3 Cd1 N1 C8 -103.1(5) 3_664 .
O1 Cd1 N1 C8 121.3(5) . .
N5 Cd1 N1 C8 50.4(10) 1_665 .
O4 Cd1 N1 C8 32.0(5) 4_585 .
O3 Cd1 N1 C8 -18.4(5) 4_585 .
O2 Cd1 N1 C8 173.9(4) . .
N1 C7 N2 C9 0.3(7) . .
N1 C7 N2 C1 -178.2(5) . .
C8 C9 N2 C7 -0.5(7) . .
C8 C9 N2 C1 178.1(5) . .
C2 C1 N2 C7 121.9(6) . .
C6 C1 N2 C7 -59.1(8) . .
C2 C1 N2 C9 -56.4(8) . .
C6 C1 N2 C9 122.6(6) . .
N4 C10 N3 C11 -1.2(6) . .
N4 C10 N3 Cd1 174.1(3) . 4_465
C12 C11 N3 C10 1.4(6) . .
C12 C11 N3 Cd1 -174.0(4) . 4_465
N3 C10 N4 C12 0.5(6) . .
N3 C10 N4 C3 -178.9(5) . .
C11 C12 N4 C10 0.4(6) . .
C11 C12 N4 C3 179.8(5) . .
C2 C3 N4 C10 158.3(5) . .
C4 C3 N4 C10 -22.3(8) . .
C2 C3 N4 C12 -21.0(8) . .
C4 C3 N4 C12 158.4(5) . .
N6 C13 N5 C14 -0.2(7) . .
N6 C13 N5 Cd1 -138.7(4) . 1_445
C15 C14 N5 C13 1.2(7) . .
C15 C14 N5 Cd1 132.0(5) . 1_445
N5 C13 N6 C15 -0.9(7) . .
N5 C13 N6 C5 172.4(5) . .
C14 C15 N6 C13 1.6(7) . .
C14 C15 N6 C5 -171.9(5) . .
C6 C5 N6 C13 162.2(6) . .
C4 C5 N6 C13 -19.3(8) . .
C6 C5 N6 C15 -25.7(8) . .
C4 C5 N6 C15 152.8(5) . .
O2 C22 O1 Cd1 -9.7(7) . .
C16 C22 O1 Cd1 171.4(4) . .
N1 Cd1 O1 C22 98.3(4) . .
N3 Cd1 O1 C22 -6.5(5) 3_664 .
N5 Cd1 O1 C22 -93.3(4) 1_665 .
O4 Cd1 O1 C22 -175.2(4) 4_585 .
O3 Cd1 O1 C22 -149.1(4) 4_585 .
O2 Cd1 O1 C22 4.9(3) . .
O1 C22 O2 Cd1 8.5(6) . .
C16 C22 O2 Cd1 -172.7(5) . .
N1 Cd1 O2 C22 -98.5(4) . .
N3 Cd1 O2 C22 166.8(4) 3_664 .
O1 Cd1 O2 C22 -5.0(3) . .
N5 Cd1 O2 C22 71.5(4) 1_665 .
O4 Cd1 O2 C22 -5.1(5) 4_585 .
O3 Cd1 O2 C22 117.5(5) 4_585 .
O4 C23 O3 Cd1 -17.4(6) . 3_854
C19 C23 O3 Cd1 158.0(5) . 3_854
O3 C23 O4 Cd1 17.9(7) . 3_854
C19 C23 O4 Cd1 -157.6(5) . 3_854
