#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:14:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179620 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/84/4508432.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_4508432
loop_
_publ_author_name
'Yang, Yan'
'Du, Peng'
'Liu, Ying-Ying'
'Ma, Jian-Fang'
_publ_section_title
;
 A Series of Coordination Polymers Constructed by Flexible 4-Substituted
 Bis(1,2,4-triazole) Ligands and Polycarboxylate Anions: Syntheses,
 Structures, and Photoluminescent Properties
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4781
_journal_paper_doi               10.1021/cg400934z
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C46 H34 Cd2 N12 O12'
_chemical_formula_sum            'C46 H34 Cd2 N12 O12'
_chemical_formula_weight         1171.66
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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
_cell_angle_beta                 109.751(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.1229(4)
_cell_length_b                   11.3044(2)
_cell_length_c                   15.9681(4)
_cell_measurement_reflns_used    5198
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2101
_cell_measurement_theta_min      3.2022
_cell_volume                     2229.45(11)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_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  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8419
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    1.035
_exptl_absorpt_correction_T_max  0.7747
_exptl_absorpt_correction_T_min  0.7070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4070
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0244
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0257P)²+1.1918P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0570
_refine_ls_wR_factor_ref         0.0607
_reflns_number_gt                3590
_reflns_number_total             4070
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg400934z_si_002.cif
_cod_data_source_block           Compound-11
_cod_original_cell_volume        2229.45(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4508432
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.839771(14) -0.082339(14) 0.318785(11) 0.02224(7) Uani 1 1 d .
C1 C 0.8452(2) 0.1153(2) 0.55118(17) 0.0306(6) Uani 1 1 d .
H1 H 0.8681 0.1279 0.6123 0.037 Uiso 1 1 calc R
C2 C 0.7706(2) 0.1408(2) 0.41048(17) 0.0284(6) Uani 1 1 d .
H2 H 0.7322 0.1726 0.3551 0.034 Uiso 1 1 calc R
C3 C 0.7444(2) 0.3063(2) 0.50542(16) 0.0261(5) Uani 1 1 d .
C4 C 0.6458(2) 0.3486(2) 0.44985(17) 0.0331(6) Uani 1 1 d .
H4 H 0.6024 0.3020 0.4035 0.040 Uiso 1 1 calc R
C5 C 0.6125(2) 0.4603(2) 0.46358(18) 0.0360(6) Uani 1 1 d .
H5 H 0.5461 0.4888 0.4264 0.043 Uiso 1 1 calc R
C6 C 0.6767(2) 0.5304(2) 0.53205(19) 0.0358(6) Uani 1 1 d .
C7 C 0.7732(2) 0.4854(2) 0.58999(19) 0.0384(7) Uani 1 1 d .
H7 H 0.8151 0.5306 0.6380 0.046 Uiso 1 1 calc R
C8 C 0.8070(2) 0.3733(2) 0.57628(18) 0.0330(6) Uani 1 1 d .
H8 H 0.8718 0.3432 0.6148 0.040 Uiso 1 1 calc R
C9 C 0.7164(3) 0.7250(3) 0.5872(2) 0.0549(9) Uani 1 1 d .
H9A H 0.7809 0.7197 0.5707 0.066 Uiso 1 1 calc R
H9B H 0.7365 0.7076 0.6502 0.066 Uiso 1 1 calc R
C10 C 0.6698(3) 0.8479(3) 0.5688(2) 0.0480(8) Uani 1 1 d .
H10A H 0.7273 0.9059 0.5893 0.058 Uiso 1 1 calc R
H10B H 0.6340 0.8586 0.5054 0.058 Uiso 1 1 calc R
C11 C 0.5708(2) 0.9782(2) 0.63134(19) 0.0360(7) Uani 1 1 d .
C12 C 0.5137(3) 0.9927(3) 0.6894(2) 0.0432(7) Uani 1 1 d .
H12 H 0.4894 0.9267 0.7119 0.052 Uiso 1 1 calc R
C13 C 0.4929(3) 1.1044(2) 0.7139(2) 0.0407(7) Uani 1 1 d .
H13 H 0.4552 1.1138 0.7534 0.049 Uiso 1 1 calc R
C14 C 0.5280(2) 1.2025(2) 0.67999(18) 0.0307(6) Uani 1 1 d .
C15 C 0.5792(3) 1.1887(3) 0.6189(2) 0.0429(7) Uani 1 1 d .
H15 H 0.5996 1.2548 0.5937 0.052 Uiso 1 1 calc R
C16 C 0.6010(3) 1.0761(2) 0.5945(2) 0.0447(8) Uani 1 1 d .
H16 H 0.6361 1.0671 0.5531 0.054 Uiso 1 1 calc R
C17 C 0.4286(2) 1.3622(2) 0.73056(18) 0.0335(6) Uani 1 1 d .
H17 H 0.3651 1.3208 0.7241 0.040 Uiso 1 1 calc R
C18 C 0.5859(2) 1.4094(2) 0.72901(19) 0.0345(6) Uani 1 1 d .
H18 H 0.6530 1.4061 0.7213 0.041 Uiso 1 1 calc R
C19 C 0.58072(18) -0.01684(19) 0.08234(15) 0.0196(5) Uani 1 1 d .
C20 C 0.55470(19) 0.09760(19) 0.04911(15) 0.0204(5) Uani 1 1 d .
C21 C 0.47481(19) 0.1123(2) -0.03320(15) 0.0227(5) Uani 1 1 d .
H21 H 0.4580 0.1883 -0.0561 0.027 Uiso 1 1 calc R
C22 C 0.66902(18) -0.0371(2) 0.17007(15) 0.0210(5) Uani 1 1 d .
C23 C 0.6056(2) 0.2080(2) 0.09969(16) 0.0250(6) Uani 1 1 d .
N1 N 0.82074(18) 0.03945(18) 0.42365(14) 0.0304(5) Uani 1 1 d .
N2 N 0.86881(19) 0.02211(19) 0.51410(14) 0.0344(5) Uani 1 1 d .
N3 N 0.78272(16) 0.19275(17) 0.48957(13) 0.0256(5) Uani 1 1 d .
N4 N 0.51325(17) 1.31922(18) 0.70971(14) 0.0301(5) Uani 1 1 d .
N5 N 0.44876(17) 1.47000(19) 0.76102(14) 0.0316(5) Uani 1 1 d .
N6 N 0.54982(18) 1.5011(2) 0.75967(15) 0.0355(5) Uani 1 1 d .
O1 O 0.63865(16) 0.64187(18) 0.53755(15) 0.0505(6) Uani 1 1 d .
O2 O 0.59326(18) 0.86432(17) 0.61455(15) 0.0489(5) Uani 1 1 d .
O3 O 0.70452(15) -0.14048(14) 0.18999(11) 0.0310(4) Uani 1 1 d .
O4 O 0.70347(15) 0.04888(15) 0.22074(11) 0.0318(4) Uani 1 1 d .
O5 O 0.55342(14) 0.25789(15) 0.14352(13) 0.0375(5) Uani 1 1 d .
O6 O 0.69023(15) 0.24863(16) 0.09338(12) 0.0363(4) 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
O5 Cd1 N1 120.73(7) 2_645 .
O5 Cd1 O3 103.44(6) 2_645 .
N1 Cd1 O3 126.31(7) . .
O5 Cd1 N5 97.71(7) 2_645 4_675
N1 Cd1 N5 101.50(8) . 4_675
O3 Cd1 N5 101.11(7) . 4_675
O5 Cd1 O4 156.72(7) 2_645 .
N1 Cd1 O4 82.16(7) . .
O3 Cd1 O4 54.99(5) . .
N5 Cd1 O4 80.17(7) 4_675 .
O5 Cd1 O6 55.33(6) 2_645 2_645
N1 Cd1 O6 88.38(7) . 2_645
O3 Cd1 O6 93.62(6) . 2_645
N5 Cd1 O6 151.93(7) 4_675 2_645
O4 Cd1 O6 127.53(6) . 2_645
O5 Cd1 C23 27.99(7) 2_645 2_645
N1 Cd1 C23 104.99(7) . 2_645
O3 Cd1 C23 100.33(6) . 2_645
N5 Cd1 C23 125.18(8) 4_675 2_645
O4 Cd1 C23 149.98(7) . 2_645
O6 Cd1 C23 27.36(7) 2_645 2_645
O5 Cd1 C22 130.19(7) 2_645 .
N1 Cd1 C22 105.70(7) . .
O3 Cd1 C22 27.64(7) . .
N5 Cd1 C22 89.23(7) 4_675 .
O4 Cd1 C22 27.44(6) . .
O6 Cd1 C22 113.53(7) 2_645 .
C23 Cd1 C22 126.79(7) 2_645 .
N2 C1 N3 111.7(2) . .
N2 C1 H1 124.1 . .
N3 C1 H1 124.1 . .
N1 C2 N3 109.7(2) . .
N1 C2 H2 125.1 . .
N3 C2 H2 125.1 . .
C8 C3 C4 120.4(2) . .
C8 C3 N3 119.3(2) . .
C4 C3 N3 120.3(2) . .
C5 C4 C3 119.5(2) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
C4 C5 C6 120.6(3) . .
C4 C5 H5 119.7 . .
C6 C5 H5 119.7 . .
O1 C6 C5 116.1(2) . .
O1 C6 C7 124.4(3) . .
C5 C6 C7 119.5(2) . .
C8 C7 C6 119.9(3) . .
C8 C7 H7 120.0 . .
C6 C7 H7 120.0 . .
C3 C8 C7 119.9(2) . .
C3 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
O1 C9 C10 109.6(3) . .
O1 C9 H9A 109.8 . .
C10 C9 H9A 109.8 . .
O1 C9 H9B 109.8 . .
C10 C9 H9B 109.8 . .
H9A C9 H9B 108.2 . .
O2 C10 C9 109.1(3) . .
O2 C10 H10A 109.9 . .
C9 C10 H10A 109.9 . .
O2 C10 H10B 109.9 . .
C9 C10 H10B 109.9 . .
H10A C10 H10B 108.3 . .
O2 C11 C16 124.2(3) . .
O2 C11 C12 116.4(2) . .
C16 C11 C12 119.4(3) . .
C13 C12 C11 120.2(3) . .
C13 C12 H12 119.9 . .
C11 C12 H12 119.9 . .
C12 C13 C14 120.1(3) . .
C12 C13 H13 120.0 . .
C14 C13 H13 120.0 . .
C15 C14 C13 119.8(2) . .
C15 C14 N4 119.6(2) . .
C13 C14 N4 120.5(2) . .
C14 C15 C16 120.2(3) . .
C14 C15 H15 119.9 . .
C16 C15 H15 119.9 . .
C11 C16 C15 120.1(3) . .
C11 C16 H16 119.9 . .
C15 C16 H16 119.9 . .
N5 C17 N4 110.3(2) . .
N5 C17 H17 124.9 . .
N4 C17 H17 124.9 . .
N6 C18 N4 111.5(2) . .
N6 C18 H18 124.2 . .
N4 C18 H18 124.2 . .
C21 C19 C20 119.4(2) 3_655 .
C21 C19 C22 120.0(2) 3_655 .
C20 C19 C22 120.5(2) . .
C21 C20 C19 118.7(2) . .
C21 C20 C23 117.6(2) . .
C19 C20 C23 123.6(2) . .
C20 C21 C19 121.8(2) . 3_655
C20 C21 H21 119.1 . .
C19 C21 H21 119.1 3_655 .
O4 C22 O3 122.5(2) . .
O4 C22 C19 118.8(2) . .
O3 C22 C19 118.7(2) . .
O4 C22 Cd1 64.35(12) . .
O3 C22 Cd1 58.45(12) . .
C19 C22 Cd1 174.36(16) . .
O6 C23 O5 123.2(2) . .
O6 C23 C20 120.6(2) . .
O5 C23 C20 116.0(2) . .
O6 C23 Cd1 67.12(13) . 2_655
O5 C23 Cd1 56.18(12) . 2_655
C20 C23 Cd1 169.97(17) . 2_655
C2 N1 N2 108.7(2) . .
C2 N1 Cd1 126.61(17) . .
N2 N1 Cd1 124.48(16) . .
C1 N2 N1 105.5(2) . .
C2 N3 C1 104.3(2) . .
C2 N3 C3 128.1(2) . .
C1 N3 C3 127.5(2) . .
C17 N4 C18 104.3(2) . .
C17 N4 C14 128.6(2) . .
C18 N4 C14 127.0(2) . .
C17 N5 N6 107.9(2) . .
C17 N5 Cd1 125.69(17) . 4_576
N6 N5 Cd1 126.21(16) . 4_576
C18 N6 N5 106.0(2) . .
C6 O1 C9 115.9(2) . .
C11 O2 C10 117.0(2) . .
C22 O3 Cd1 93.91(14) . .
C22 O4 Cd1 88.22(14) . .
C23 O5 Cd1 95.83(15) . 2_655
C23 O6 Cd1 85.52(15) . 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O5 2.2403(17) 2_645
Cd1 N1 2.246(2) .
Cd1 O3 2.3119(17) .
Cd1 N5 2.324(2) 4_675
Cd1 O4 2.4409(17) .
Cd1 O6 2.4792(18) 2_645
Cd1 C23 2.683(2) 2_645
Cd1 C22 2.707(2) .
C1 N2 1.297(3) .
C1 N3 1.364(3) .
C1 H1 0.9300 .
C2 N1 1.302(3) .
C2 N3 1.352(3) .
C2 H2 0.9300 .
C3 C8 1.378(4) .
C3 C4 1.383(4) .
C3 N3 1.433(3) .
C4 C5 1.378(4) .
C4 H4 0.9300 .
C5 C6 1.382(4) .
C5 H5 0.9300 .
C6 O1 1.369(3) .
C6 C7 1.388(4) .
C7 C8 1.385(4) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 O1 1.416(4) .
C9 C10 1.507(4) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 O2 1.439(3) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 O2 1.367(3) .
C11 C16 1.374(4) .
C11 C12 1.384(4) .
C12 C13 1.377(4) .
C12 H12 0.9300 .
C13 C14 1.380(4) .
C13 H13 0.9300 .
C14 C15 1.368(4) .
C14 N4 1.437(3) .
C15 C16 1.388(4) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 N5 1.306(3) .
C17 N4 1.353(3) .
C17 H17 0.9300 .
C18 N6 1.302(3) .
C18 N4 1.358(3) .
C18 H18 0.9300 .
C19 C21 1.387(3) 3_655
C19 C20 1.396(3) .
C19 C22 1.504(3) .
C20 C21 1.387(3) .
C20 C23 1.513(3) .
C21 C19 1.387(3) 3_655
C21 H21 0.9300 .
C22 O4 1.248(3) .
C22 O3 1.258(3) .
C23 O6 1.237(3) .
C23 O5 1.266(3) .
C23 Cd1 2.683(2) 2_655
N1 N2 1.381(3) .
N5 N6 1.379(3) .
N5 Cd1 2.324(2) 4_576
O5 Cd1 2.2403(17) 2_655
O6 Cd1 2.4792(18) 2_655
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
C8 C3 C4 C5 2.6(4) . .
N3 C3 C4 C5 -177.0(2) . .
C3 C4 C5 C6 0.2(4) . .
C4 C5 C6 O1 177.1(3) . .
C4 C5 C6 C7 -3.1(4) . .
O1 C6 C7 C8 -177.0(3) . .
C5 C6 C7 C8 3.2(4) . .
C4 C3 C8 C7 -2.5(4) . .
N3 C3 C8 C7 177.1(2) . .
C6 C7 C8 C3 -0.4(4) . .
O1 C9 C10 O2 74.7(3) . .
O2 C11 C12 C13 176.4(3) . .
C16 C11 C12 C13 -3.7(5) . .
C11 C12 C13 C14 0.6(5) . .
C12 C13 C14 C15 2.9(5) . .
C12 C13 C14 N4 -175.7(3) . .
C13 C14 C15 C16 -3.3(5) . .
N4 C14 C15 C16 175.3(3) . .
O2 C11 C16 C15 -176.8(3) . .
C12 C11 C16 C15 3.3(5) . .
C14 C15 C16 C11 0.2(5) . .
C21 C19 C20 C21 -1.0(4) 3_655 .
C22 C19 C20 C21 178.2(2) . .
C21 C19 C20 C23 176.3(2) 3_655 .
C22 C19 C20 C23 -4.4(4) . .
C19 C20 C21 C19 1.0(4) . 3_655
C23 C20 C21 C19 -176.4(2) . 3_655
C21 C19 C22 O4 -166.5(2) 3_655 .
C20 C19 C22 O4 14.3(3) . .
C21 C19 C22 O3 12.8(3) 3_655 .
C20 C19 C22 O3 -166.5(2) . .
C21 C19 C22 Cd1 70.8(17) 3_655 .
C20 C19 C22 Cd1 -108.4(17) . .
O5 Cd1 C22 O4 -169.28(13) 2_645 .
N1 Cd1 C22 O4 31.91(15) . .
O3 Cd1 C22 O4 174.0(2) . .
N5 Cd1 C22 O4 -69.82(15) 4_675 .
O6 Cd1 C22 O4 127.10(14) 2_645 .
C23 Cd1 C22 O4 154.98(14) 2_645 .
O5 Cd1 C22 O3 16.72(17) 2_645 .
N1 Cd1 C22 O3 -142.10(14) . .
N5 Cd1 C22 O3 116.17(14) 4_675 .
O4 Cd1 C22 O3 -174.0(2) . .
O6 Cd1 C22 O3 -46.91(15) 2_645 .
C23 Cd1 C22 O3 -19.03(17) 2_645 .
O5 Cd1 C22 C19 -44.2(17) 2_645 .
N1 Cd1 C22 C19 157.0(17) . .
O3 Cd1 C22 C19 -60.9(17) . .
N5 Cd1 C22 C19 55.3(17) 4_675 .
O4 Cd1 C22 C19 125.1(17) . .
O6 Cd1 C22 C19 -107.8(17) 2_645 .
C23 Cd1 C22 C19 -79.9(17) 2_645 .
C21 C20 C23 O6 -94.1(3) . .
C19 C20 C23 O6 88.6(3) . .
C21 C20 C23 O5 82.1(3) . .
C19 C20 C23 O5 -95.3(3) . .
C21 C20 C23 Cd1 44.9(11) . 2_655
C19 C20 C23 Cd1 -132.5(9) . 2_655
N3 C2 N1 N2 -0.3(3) . .
N3 C2 N1 Cd1 -175.54(16) . .
O5 Cd1 N1 C2 172.4(2) 2_645 .
O3 Cd1 N1 C2 -47.1(2) . .
N5 Cd1 N1 C2 66.1(2) 4_675 .
O4 Cd1 N1 C2 -12.1(2) . .
O6 Cd1 N1 C2 -140.4(2) 2_645 .
C23 Cd1 N1 C2 -162.3(2) 2_645 .
C22 Cd1 N1 C2 -26.3(2) . .
O5 Cd1 N1 N2 -2.1(2) 2_645 .
O3 Cd1 N1 N2 138.43(18) . .
N5 Cd1 N1 N2 -108.4(2) 4_675 .
O4 Cd1 N1 N2 173.4(2) . .
O6 Cd1 N1 N2 45.1(2) 2_645 .
C23 Cd1 N1 N2 23.1(2) 2_645 .
C22 Cd1 N1 N2 159.14(19) . .
N3 C1 N2 N1 0.7(3) . .
C2 N1 N2 C1 -0.3(3) . .
Cd1 N1 N2 C1 175.09(17) . .
N1 C2 N3 C1 0.7(3) . .
N1 C2 N3 C3 177.4(2) . .
N2 C1 N3 C2 -0.9(3) . .
N2 C1 N3 C3 -177.6(2) . .
C8 C3 N3 C2 -143.6(3) . .
C4 C3 N3 C2 36.0(4) . .
C8 C3 N3 C1 32.3(4) . .
C4 C3 N3 C1 -148.0(3) . .
N5 C17 N4 C18 -0.5(3) . .
N5 C17 N4 C14 175.4(2) . .
N6 C18 N4 C17 0.2(3) . .
N6 C18 N4 C14 -175.9(2) . .
C15 C14 N4 C17 144.1(3) . .
C13 C14 N4 C17 -37.2(4) . .
C15 C14 N4 C18 -40.8(4) . .
C13 C14 N4 C18 137.9(3) . .
N4 C17 N5 N6 0.7(3) . .
N4 C17 N5 Cd1 -174.36(16) . 4_576
N4 C18 N6 N5 0.2(3) . .
C17 N5 N6 C18 -0.6(3) . .
Cd1 N5 N6 C18 174.46(18) 4_576 .
C5 C6 O1 C9 -160.6(3) . .
C7 C6 O1 C9 19.5(4) . .
C10 C9 O1 C6 166.2(3) . .
C16 C11 O2 C10 11.9(4) . .
C12 C11 O2 C10 -168.2(3) . .
C9 C10 O2 C11 158.3(3) . .
O4 C22 O3 Cd1 -6.4(2) . .
C19 C22 O3 Cd1 174.39(17) . .
O5 Cd1 O3 C22 -166.94(13) 2_645 .
N1 Cd1 O3 C22 47.21(16) . .
N5 Cd1 O3 C22 -66.14(15) 4_675 .
O4 Cd1 O3 C22 3.37(13) . .
O6 Cd1 O3 C22 137.87(14) 2_645 .
C23 Cd1 O3 C22 164.61(14) 2_645 .
O3 C22 O4 Cd1 6.1(2) . .
C19 C22 O4 Cd1 -174.74(18) . .
O5 Cd1 O4 C22 21.1(2) 2_645 .
N1 Cd1 O4 C22 -149.09(15) . .
O3 Cd1 O4 C22 -3.39(13) . .
N5 Cd1 O4 C22 107.72(15) 4_675 .
O6 Cd1 O4 C22 -67.23(16) 2_645 .
C23 Cd1 O4 C22 -42.6(2) 2_645 .
O6 C23 O5 Cd1 3.4(3) . 2_655
C20 C23 O5 Cd1 -172.71(17) . 2_655
O5 C23 O6 Cd1 -3.0(2) . 2_655
C20 C23 O6 Cd1 172.9(2) . 2_655
