#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:29:52 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180013 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/07/7030776.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_7030776
loop_
_publ_author_name
'Hu, Tong-Liang'
'Zou, Ruo-Qiang'
'Li, Jian-Rong'
'Bu, Xian-He'
_publ_section_title
;
 d(10) Metal complexes assembled from isomeric benzenedicarboxylates and
 3-(2-pyridyl)pyrazole showing 1D chain structures: syntheses, structures
 and luminescent properties.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1302
_journal_page_last               1311
_journal_paper_doi               10.1039/b716398c
_journal_year                    2008
_chemical_formula_sum            'C24 H18 Cd N6 O4'
_chemical_formula_weight         566.84
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.058(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.714(7)
_cell_length_b                   14.000(7)
_cell_length_c                   18.362(8)
_cell_measurement_reflns_used    863
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.7593
_cell_measurement_theta_min      3.2924
_cell_volume                     4824(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and 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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12508
_diffrn_reflns_theta_full        25.30
_diffrn_reflns_theta_max         25.30
_diffrn_reflns_theta_min         2.43
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_T_max  0.8787
_exptl_absorpt_correction_T_min  0.7030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4380
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0298
_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)+(0.0335P)²+4.6379P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0738
_reflns_number_gt                3447
_reflns_number_total             4380
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b716398c.txt
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        4824(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7030776
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.203354(11) 0.357775(16) 0.183697(12) 0.02897(9) Uani 1 1 d .
C1 C 0.19692(18) 0.4403(3) 0.0069(2) 0.0438(8) Uani 1 1 d .
H1 H 0.2116 0.4962 0.0367 0.053 Uiso 1 1 calc R
C2 C 0.19026(18) 0.4408(3) -0.0710(2) 0.0491(9) Uani 1 1 d .
H2 H 0.1997 0.4959 -0.0931 0.059 Uiso 1 1 calc R
C3 C 0.16938(19) 0.3584(3) -0.1153(2) 0.0524(10) Uani 1 1 d .
H3 H 0.1641 0.3567 -0.1681 0.063 Uiso 1 1 calc R
C4 C 0.15638(19) 0.2779(3) -0.08007(19) 0.0490(9) Uani 1 1 d .
H4 H 0.1429 0.2210 -0.1087 0.059 Uiso 1 1 calc R
C5 C 0.16365(16) 0.2829(2) -0.00174(18) 0.0376(8) Uani 1 1 d .
C6 C 0.15273(18) 0.1982(2) 0.03896(19) 0.0397(8) Uani 1 1 d .
C7 C 0.1229(2) 0.1092(3) 0.0087(2) 0.0630(12) Uani 1 1 d .
H7 H 0.1024 0.0895 -0.0447 0.076 Uiso 1 1 calc R
C8 C 0.1306(2) 0.0575(3) 0.0752(3) 0.0660(12) Uani 1 1 d .
H8 H 0.1162 -0.0053 0.0757 0.079 Uiso 1 1 calc R
C9 C 0.0378(2) 0.2743(3) 0.1406(4) 0.102(2) Uani 1 1 d .
H9 H 0.0625 0.2167 0.1542 0.123 Uiso 1 1 calc R
C10 C -0.0346(3) 0.2723(5) 0.1146(6) 0.202(5) Uani 1 1 d .
H10 H -0.0588 0.2153 0.1113 0.243 Uiso 1 1 calc R
C11 C -0.0697(3) 0.3572(5) 0.0938(9) 0.299(9) Uani 1 1 d .
H11 H -0.1192 0.3588 0.0733 0.359 Uiso 1 1 calc R
C12 C -0.0317(3) 0.4409(4) 0.1032(7) 0.229(6) Uani 1 1 d .
H12 H -0.0553 0.4993 0.0914 0.275 Uiso 1 1 calc R
C13 C 0.0407(2) 0.4377(3) 0.1298(4) 0.0854(17) Uani 1 1 d .
C14 C 0.08354(18) 0.5235(3) 0.1414(3) 0.0553(11) Uani 1 1 d .
C15 C 0.0654(2) 0.6201(3) 0.1374(3) 0.0775(15) Uani 1 1 d .
H15 H 0.0207 0.6460 0.1255 0.093 Uiso 1 1 calc R
C16 C 0.1271(2) 0.6679(3) 0.1544(3) 0.0656(12) Uani 1 1 d .
H16 H 0.1328 0.7339 0.1568 0.079 Uiso 1 1 calc R
C17 C 0.22905(17) 0.3057(3) 0.33908(19) 0.0360(7) Uani 1 1 d .
C18 C 0.24085(16) 0.2762(2) 0.42308(17) 0.0322(7) Uani 1 1 d .
C19 C 0.27774(17) 0.3354(2) 0.48841(19) 0.0357(8) Uani 1 1 d .
H19 H 0.2966 0.3928 0.4808 0.043 Uiso 1 1 calc R
C20 C 0.21346(16) 0.1906(2) 0.43539(18) 0.0353(7) Uani 1 1 d .
H20 H 0.1890 0.1504 0.3921 0.042 Uiso 1 1 calc R
C21 C 0.34997(15) 0.4417(2) 0.22195(17) 0.0320(7) Uani 1 1 d .
C22 C 0.42837(15) 0.4416(2) 0.23759(17) 0.0304(7) Uani 1 1 d .
C23 C 0.46491(15) 0.3568(2) 0.24455(18) 0.0318(7) Uani 1 1 d .
H23 H 0.4419 0.2990 0.2418 0.038 Uiso 1 1 calc R
C24 C 0.46460(17) 0.5272(2) 0.2435(2) 0.0446(9) Uani 1 1 d .
H24 H 0.4409 0.5850 0.2388 0.054 Uiso 1 1 calc R
N1 N 0.18353(14) 0.36378(19) 0.04204(15) 0.0372(6) Uani 1 1 d .
N2 N 0.17658(15) 0.2005(2) 0.11854(16) 0.0431(7) Uani 1 1 d .
N3 N 0.16240(16) 0.1136(2) 0.13904(19) 0.0531(8) Uani 1 1 d .
H3A H 0.1726 0.0963 0.1876 0.064 Uiso 1 1 calc R
N4 N 0.07495(15) 0.3542(2) 0.1476(2) 0.0606(10) Uani 1 1 d .
N5 N 0.15268(13) 0.51417(19) 0.16048(16) 0.0377(6) Uani 1 1 d .
N6 N 0.17762(15) 0.6037(2) 0.16710(17) 0.0435(7) Uani 1 1 d .
H6A H 0.2212 0.6177 0.1783 0.052 Uiso 1 1 calc R
O1 O 0.21107(13) 0.24287(17) 0.28607(13) 0.0464(6) Uani 1 1 d .
O2 O 0.23751(14) 0.39110(18) 0.32608(14) 0.0520(7) Uani 1 1 d .
O3 O 0.32098(11) 0.36076(16) 0.21379(14) 0.0396(5) Uani 1 1 d .
O4 O 0.31973(11) 0.52021(17) 0.21637(15) 0.0471(6) 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
O3 Cd1 N5 111.95(8) .
O3 Cd1 O1 96.45(8) .
N5 Cd1 O1 128.75(9) .
O3 Cd1 O2 86.63(9) .
N5 Cd1 O2 85.54(9) .
O1 Cd1 O2 53.45(8) .
O3 Cd1 N4 178.62(11) .
N5 Cd1 N4 68.05(9) .
O1 Cd1 N4 84.51(10) .
O2 Cd1 N4 94.74(11) .
O3 Cd1 N2 97.67(9) .
N5 Cd1 N2 138.10(9) .
O1 Cd1 N2 73.15(9) .
O2 Cd1 N2 126.53(9) .
N4 Cd1 N2 81.64(10) .
O3 Cd1 N1 86.42(9) .
N5 Cd1 N1 85.17(9) .
O1 Cd1 N1 140.28(9) .
O2 Cd1 N1 165.40(9) .
N4 Cd1 N1 92.20(11) .
N2 Cd1 N1 67.22(9) .
N1 C1 C2 123.7(3) .
N1 C1 H1 118.1 .
C2 C1 H1 118.1 .
C3 C2 C1 118.6(3) .
C3 C2 H2 120.7 .
C1 C2 H2 120.7 .
C2 C3 C4 119.0(3) .
C2 C3 H3 120.5 .
C4 C3 H3 120.5 .
C3 C4 C5 119.3(3) .
C3 C4 H4 120.4 .
C5 C4 H4 120.4 .
N1 C5 C4 122.3(3) .
N1 C5 C6 116.6(3) .
C4 C5 C6 121.1(3) .
N2 C6 C7 110.7(3) .
N2 C6 C5 118.3(3) .
C7 C6 C5 130.9(3) .
C8 C7 C6 104.6(3) .
C8 C7 H7 127.7 .
C6 C7 H7 127.7 .
N3 C8 C7 107.5(4) .
N3 C8 H8 126.2 .
C7 C8 H8 126.2 .
N4 C9 C10 123.6(5) .
N4 C9 H9 118.2 .
C10 C9 H9 118.2 .
C11 C10 C9 117.2(5) .
C11 C10 H10 121.4 .
C9 C10 H10 121.4 .
C10 C11 C12 119.8(5) .
C10 C11 H11 120.1 .
C12 C11 H11 120.1 .
C13 C12 C11 119.8(5) .
C13 C12 H12 120.1 .
C11 C12 H12 120.1 .
N4 C13 C12 120.4(4) .
N4 C13 C14 117.3(3) .
C12 C13 C14 122.3(4) .
N5 C14 C15 110.2(3) .
N5 C14 C13 118.7(3) .
C15 C14 C13 131.1(3) .
C16 C15 C14 105.0(3) .
C16 C15 H15 127.5 .
C14 C15 H15 127.5 .
N6 C16 C15 107.6(3) .
N6 C16 H16 126.2 .
C15 C16 H16 126.2 .
O1 C17 O2 123.2(3) .
O1 C17 C18 118.1(3) .
O2 C17 C18 118.8(3) .
C20 C18 C19 119.2(3) .
C20 C18 C17 120.1(3) .
C19 C18 C17 120.7(3) .
C20 C19 C18 120.4(3) 7_556
C20 C19 H19 119.8 7_556
C18 C19 H19 119.8 .
C19 C20 C18 120.4(3) 7_556
C19 C20 H20 119.8 7_556
C18 C20 H20 119.8 .
O4 C21 O3 125.8(3) .
O4 C21 C22 118.2(3) .
O3 C21 C22 116.0(3) .
C23 C22 C24 118.4(3) .
C23 C22 C21 121.0(3) .
C24 C22 C21 120.6(3) .
C23 C23 C22 120.94(17) 2_655
C23 C23 H23 119.5 2_655
C22 C23 H23 119.5 .
C24 C24 C22 120.67(18) 2_655
C24 C24 H24 119.7 2_655
C22 C24 H24 119.7 .
C1 N1 C5 117.2(3) .
C1 N1 Cd1 124.2(2) .
C5 N1 Cd1 118.3(2) .
C6 N2 N3 105.2(3) .
C6 N2 Cd1 117.3(2) .
N3 N2 Cd1 135.0(2) .
C8 N3 N2 111.9(3) .
C8 N3 H3A 124.0 .
N2 N3 H3A 124.0 .
C9 N4 C13 119.1(3) .
C9 N4 Cd1 123.9(3) .
C13 N4 Cd1 116.9(2) .
C14 N5 N6 105.2(3) .
C14 N5 Cd1 118.7(2) .
N6 N5 Cd1 135.9(2) .
C16 N6 N5 111.9(3) .
C16 N6 H6A 124.0 .
N5 N6 H6A 124.0 .
C17 O1 Cd1 92.1(2) .
C17 O2 Cd1 91.2(2) .
C21 O3 Cd1 117.11(19) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O3 2.259(2) .
Cd1 N5 2.387(3) .
Cd1 O1 2.427(2) .
Cd1 O2 2.447(3) .
Cd1 N4 2.454(3) .
Cd1 N2 2.455(3) .
Cd1 N1 2.457(3) .
C1 N1 1.338(4) .
C1 C2 1.377(5) .
C1 H1 0.9300 .
C2 C3 1.372(5) .
C2 H2 0.9300 .
C3 C4 1.380(5) .
C3 H3 0.9300 .
C4 C5 1.383(5) .
C4 H4 0.9300 .
C5 N1 1.348(4) .
C5 C6 1.469(5) .
C6 N2 1.330(4) .
C6 C7 1.397(5) .
C7 C8 1.370(6) .
C7 H7 0.9300 .
C8 N3 1.330(5) .
C8 H8 0.9300 .
C9 N4 1.333(5) .
C9 C10 1.368(6) .
C9 H9 0.9300 .
C10 C11 1.361(8) .
C10 H10 0.9300 .
C11 C12 1.382(8) .
C11 H11 0.9300 .
C12 C13 1.367(6) .
C12 H12 0.9300 .
C13 N4 1.334(5) .
C13 C14 1.455(5) .
C14 N5 1.329(4) .
C14 C15 1.398(5) .
C15 C16 1.357(6) .
C15 H15 0.9300 .
C16 N6 1.324(5) .
C16 H16 0.9300 .
C17 O1 1.246(4) .
C17 O2 1.247(4) .
C17 C18 1.513(4) .
C18 C20 1.385(4) .
C18 C19 1.390(4) .
C19 C20 1.381(4) 7_556
C19 H19 0.9300 .
C20 C19 1.381(4) 7_556
C20 H20 0.9300 .
C21 O4 1.248(4) .
C21 O3 1.261(4) .
C21 C22 1.525(4) .
C22 C23 1.385(4) .
C22 C24 1.394(4) .
C23 C23 1.381(6) 2_655
C23 H23 0.9300 .
C24 C24 1.383(6) 2_655
C24 H24 0.9300 .
N2 N3 1.342(4) .
N3 H3A 0.8600 .
N5 N6 1.341(4) .
N6 H6A 0.8600 .
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_4
N1 C1 C2 C3 -0.6(6) .
C1 C2 C3 C4 -0.5(6) .
C2 C3 C4 C5 1.0(6) .
C3 C4 C5 N1 -0.4(5) .
C3 C4 C5 C6 -177.9(3) .
N1 C5 C6 N2 -13.5(5) .
C4 C5 C6 N2 164.1(3) .
N1 C5 C6 C7 169.6(4) .
C4 C5 C6 C7 -12.8(6) .
N2 C6 C7 C8 -0.3(5) .
C5 C6 C7 C8 176.8(4) .
C6 C7 C8 N3 0.3(5) .
N4 C9 C10 C11 1.1(16) .
C9 C10 C11 C12 -3(2) .
C10 C11 C12 C13 3(2) .
C11 C12 C13 N4 -0.7(16) .
C11 C12 C13 C14 -179.6(10) .
N4 C13 C14 N5 7.0(7) .
C12 C13 C14 N5 -174.1(7) .
N4 C13 C14 C15 -171.7(5) .
C12 C13 C14 C15 7.2(11) .
N5 C14 C15 C16 0.5(6) .
C13 C14 C15 C16 179.3(5) .
C14 C15 C16 N6 0.3(6) .
O1 C17 C18 C20 -17.9(4) .
O2 C17 C18 C20 161.9(3) .
O1 C17 C18 C19 163.5(3) .
O2 C17 C18 C19 -16.6(5) .
C20 C18 C19 C20 -0.5(5) 7_556
C17 C18 C19 C20 178.1(3) 7_556
C19 C18 C20 C19 0.5(5) 7_556
C17 C18 C20 C19 -178.1(3) 7_556
O4 C21 C22 C23 179.9(3) .
O3 C21 C22 C23 -1.9(4) .
O4 C21 C22 C24 -1.5(4) .
O3 C21 C22 C24 176.8(3) .
C24 C22 C23 C23 -1.3(5) 2_655
C21 C22 C23 C23 177.4(3) 2_655
C23 C22 C24 C24 -0.3(6) 2_655
C21 C22 C24 C24 -179.0(4) 2_655
C2 C1 N1 C5 1.2(5) .
C2 C1 N1 Cd1 175.4(3) .
C4 C5 N1 C1 -0.6(5) .
C6 C5 N1 C1 176.9(3) .
C4 C5 N1 Cd1 -175.2(2) .
C6 C5 N1 Cd1 2.4(4) .
O3 Cd1 N1 C1 -69.9(3) .
N5 Cd1 N1 C1 42.5(3) .
O1 Cd1 N1 C1 -165.7(2) .
O2 Cd1 N1 C1 -8.1(5) .
N4 Cd1 N1 C1 110.3(3) .
N2 Cd1 N1 C1 -169.7(3) .
O3 Cd1 N1 C5 104.3(2) .
N5 Cd1 N1 C5 -143.3(2) .
O1 Cd1 N1 C5 8.5(3) .
O2 Cd1 N1 C5 166.0(3) .
N4 Cd1 N1 C5 -75.6(2) .
N2 Cd1 N1 C5 4.4(2) .
C7 C6 N2 N3 0.3(4) .
C5 C6 N2 N3 -177.3(3) .
C7 C6 N2 Cd1 -164.8(3) .
C5 C6 N2 Cd1 17.7(4) .
O3 Cd1 N2 C6 -94.4(3) .
N5 Cd1 N2 C6 41.2(3) .
O1 Cd1 N2 C6 171.1(3) .
O2 Cd1 N2 C6 174.1(2) .
N4 Cd1 N2 C6 84.3(3) .
N1 Cd1 N2 C6 -11.6(2) .
O3 Cd1 N2 N3 106.2(3) .
N5 Cd1 N2 N3 -118.2(3) .
O1 Cd1 N2 N3 11.7(3) .
O2 Cd1 N2 N3 14.7(3) .
N4 Cd1 N2 N3 -75.0(3) .
N1 Cd1 N2 N3 -171.0(3) .
C7 C8 N3 N2 -0.2(5) .
C6 N2 N3 C8 -0.1(4) .
Cd1 N2 N3 C8 161.0(3) .
C10 C9 N4 C13 1.2(10) .
C10 C9 N4 Cd1 -174.9(7) .
C12 C13 N4 C9 -1.4(10) .
C14 C13 N4 C9 177.5(5) .
C12 C13 N4 Cd1 175.0(7) .
C14 C13 N4 Cd1 -6.1(6) .
O3 Cd1 N4 C9 89(4) .
N5 Cd1 N4 C9 179.1(5) .
O1 Cd1 N4 C9 -45.1(4) .
O2 Cd1 N4 C9 -97.7(4) .
N2 Cd1 N4 C9 28.6(4) .
N1 Cd1 N4 C9 95.2(4) .
O3 Cd1 N4 C13 -87(4) .
N5 Cd1 N4 C13 2.9(4) .
O1 Cd1 N4 C13 138.7(4) .
O2 Cd1 N4 C13 86.1(4) .
N2 Cd1 N4 C13 -147.6(4) .
N1 Cd1 N4 C13 -81.0(4) .
C15 C14 N5 N6 -1.0(5) .
C13 C14 N5 N6 -180.0(4) .
C15 C14 N5 Cd1 174.7(3) .
C13 C14 N5 Cd1 -4.3(5) .
O3 Cd1 N5 C14 179.4(3) .
O1 Cd1 N5 C14 -62.0(3) .
O2 Cd1 N5 C14 -96.1(3) .
N4 Cd1 N5 C14 0.9(3) .
N2 Cd1 N5 C14 47.7(3) .
N1 Cd1 N5 C14 95.2(3) .
O3 Cd1 N5 N6 -6.6(3) .
O1 Cd1 N5 N6 112.0(3) .
O2 Cd1 N5 N6 77.9(3) .
N4 Cd1 N5 N6 174.9(3) .
N2 Cd1 N5 N6 -138.3(3) .
N1 Cd1 N5 N6 -90.8(3) .
C15 C16 N6 N5 -1.0(5) .
C14 N5 N6 C16 1.2(4) .
Cd1 N5 N6 C16 -173.3(3) .
O2 C17 O1 Cd1 -1.5(3) .
C18 C17 O1 Cd1 178.3(2) .
O3 Cd1 O1 C17 81.73(19) .
N5 Cd1 O1 C17 -43.2(2) .
O2 Cd1 O1 C17 0.78(18) .
N4 Cd1 O1 C17 -99.3(2) .
N2 Cd1 O1 C17 177.8(2) .
N1 Cd1 O1 C17 173.90(18) .
O1 C17 O2 Cd1 1.5(3) .
C18 C17 O2 Cd1 -178.3(2) .
O3 Cd1 O2 C17 -101.4(2) .
N5 Cd1 O2 C17 146.3(2) .
O1 Cd1 O2 C17 -0.78(18) .
N4 Cd1 O2 C17 78.8(2) .
N2 Cd1 O2 C17 -4.3(2) .
N1 Cd1 O2 C17 -163.1(3) .
O4 C21 O3 Cd1 1.4(4) .
C22 C21 O3 Cd1 -176.70(18) .
N5 Cd1 O3 C21 5.5(2) .
O1 Cd1 O3 C21 -131.0(2) .
O2 Cd1 O3 C21 -78.4(2) .
N4 Cd1 O3 C21 95(4) .
N2 Cd1 O3 C21 155.2(2) .
N1 Cd1 O3 C21 88.8(2) .
