#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/01/7220141.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_7220141
loop_
_publ_author_name
'Hua, Ji-Ai'
'Zhao, Yue'
'Zhao, Dan'
'Kang, Yan-Shang'
'Chen, Kai'
'Sun, Wei-Yin'
_publ_section_title
;
 Functional group effects on structure and topology of cadmium(II)
 frameworks with mixed organic ligands
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA06072A
_journal_year                    2015
_chemical_formula_moiety         '[Cd(C15H12N6)(C8H4O5)](H2O)3'
_chemical_formula_sum            'C23 H22 Cd N6 O8'
_chemical_formula_weight         622.87
_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
_audit_update_record
;
2015-04-03 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.9410(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8120(3)
_cell_length_b                   14.2830(5)
_cell_length_c                   19.5720(6)
_cell_measurement_reflns_used    8981
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.45
_cell_volume                     2722.81(15)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14937
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_T_max  0.8541
_exptl_absorpt_correction_T_min  0.7953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.436
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         4795
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0964P)²+4.7978P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1605
_refine_ls_wR_factor_ref         0.1687
_reflns_number_gt                3994
_reflns_number_total             4795
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra06072a2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               7220141
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 0.73402(3) 0.249521(19) 0.348634(15) 0.02684(18) Uani 1 1 d .
C1 C 1.2606(5) -0.0133(3) 0.2766(2) 0.0361(10) Uani 1 1 d .
H1 H 1.2285 0.0031 0.2316 0.043 Uiso 1 1 calc R
C2 C 1.1803(5) -0.0011(3) 0.3292(2) 0.0349(10) Uani 1 1 d .
C3 C 1.2242(5) -0.0258(3) 0.3964(2) 0.0355(10) Uani 1 1 d .
H3 H 1.1678 -0.0172 0.4308 0.043 Uiso 1 1 calc R
C4 C 1.3542(5) -0.0637(3) 0.4113(2) 0.0326(9) Uani 1 1 d .
C5 C 1.4388(5) -0.0756(3) 0.3600(2) 0.0350(10) Uani 1 1 d .
H5 H 1.5268 -0.0999 0.3702 0.042 Uiso 1 1 calc R
C6 C 1.3894(5) -0.0505(3) 0.2931(2) 0.0344(10) Uani 1 1 d .
C7 C 0.9944(5) 0.1118(4) 0.3455(2) 0.0379(11) Uani 1 1 d .
H7 H 1.0440 0.1463 0.3804 0.046 Uiso 1 1 calc R
C8 C 0.8333(5) 0.0632(4) 0.2710(3) 0.0472(12) Uani 1 1 d .
H8 H 0.7480 0.0576 0.2449 0.057 Uiso 1 1 calc R
C9 C 0.9426(5) 0.0071(4) 0.2658(3) 0.0468(12) Uani 1 1 d .
H9 H 0.9474 -0.0423 0.2352 0.056 Uiso 1 1 calc R
C10 C 1.3232(5) -0.0983(4) 0.5324(2) 0.0403(11) Uani 1 1 d .
H10 H 1.2340 -0.0755 0.5302 0.048 Uiso 1 1 calc R
C11 C 1.5162(5) -0.1609(4) 0.5689(3) 0.0421(11) Uani 1 1 d .
H11 H 1.5863 -0.1899 0.5975 0.051 Uiso 1 1 calc R
C12 C 1.5252(5) -0.1344(4) 0.5033(3) 0.0408(11) Uani 1 1 d .
H12 H 1.6000 -0.1421 0.4788 0.049 Uiso 1 1 calc R
C13 C 1.5666(5) -0.1359(3) 0.2380(3) 0.0428(12) Uani 1 1 d .
H13 H 1.5839 -0.1816 0.2718 0.051 Uiso 1 1 calc R
C14 C 1.5724(5) -0.0565(3) 0.1459(2) 0.0404(11) Uani 1 1 d .
H14 H 1.5963 -0.0366 0.1037 0.048 Uiso 1 1 calc R
C15 C 1.4773(5) -0.0155(4) 0.1802(2) 0.0408(11) Uani 1 1 d .
H15 H 1.4240 0.0365 0.1663 0.049 Uiso 1 1 calc R
C16 C 0.5339(7) 0.2516(3) 0.2333(3) 0.0377(13) Uani 1 1 d .
C17 C 0.3162(5) 0.2069(4) -0.0105(2) 0.0364(10) Uani 1 1 d .
C18 C 0.3072(4) 0.2057(3) 0.0656(2) 0.0314(9) Uani 1 1 d .
C19 C 0.4213(5) 0.2279(3) 0.1121(2) 0.0323(10) Uani 1 1 d .
H19 H 0.5057 0.2389 0.0965 0.039 Uiso 1 1 calc R
C20 C 0.4086(5) 0.2337(3) 0.1820(3) 0.0325(10) Uani 1 1 d .
C21 C 0.2836(5) 0.2189(4) 0.2047(2) 0.0367(10) Uani 1 1 d .
H21 H 0.2754 0.2238 0.2514 0.044 Uiso 1 1 calc R
C22 C 0.1688(5) 0.1966(3) 0.1585(2) 0.0352(10) Uani 1 1 d .
C23 C 0.1814(5) 0.1881(3) 0.0891(2) 0.0354(10) Uani 1 1 d .
H23 H 0.1061 0.1708 0.0583 0.042 Uiso 1 1 calc R
N1 N 0.8674(4) 0.1293(3) 0.3205(2) 0.0357(9) Uani 1 1 d .
N2 N 1.0443(4) 0.0374(3) 0.31424(19) 0.0342(9) Uani 1 1 d .
N3 N 1.3899(4) -0.1390(3) 0.5873(2) 0.0431(10) Uani 1 1 d .
N4 N 1.4011(4) -0.0938(3) 0.47990(19) 0.0345(8) Uani 1 1 d .
N5 N 1.6284(4) -0.1313(3) 0.1823(2) 0.0374(9) Uani 1 1 d .
N6 N 1.4751(4) -0.0664(3) 0.23996(19) 0.0364(9) Uani 1 1 d .
O1 O 0.6507(5) 0.2412(3) 0.2152(3) 0.0592(13) Uani 1 1 d .
O2 O 0.5172(4) 0.2747(3) 0.29322(18) 0.0482(9) Uani 1 1 d .
O3 O 0.4136(5) 0.2490(2) -0.0331(2) 0.0478(11) Uani 1 1 d .
O4 O 0.2196(4) 0.1699(3) -0.04975(16) 0.0438(8) Uani 1 1 d .
O5 O 0.0483(4) 0.1834(3) 0.18494(18) 0.0560(10) Uani 1 1 d .
H5A H -0.0102 0.1649 0.1545 0.084 Uiso 1 1 calc R
O1W O 0.1640(7) 0.8829(5) 0.1299(3) 0.0487(18) Uani 0.50 1 d P
O2W O 0.6986(6) 0.2112(7) 0.9692(4) 0.0524(19) Uani 0.50 1 d P
O3W O 0.8120(7) 0.1624(8) 0.1039(4) 0.076(3) Uani 0.50 1 d P
O4W O 0.0499(10) 0.0790(6) 0.5175(5) 0.094(3) Uani 0.60 1 d P
O5W O 0.0606(10) 0.0160(6) 0.9387(5) 0.080(3) Uani 0.50 1 d P
O6W O 0.2270(13) 0.1197(18) 0.6167(8) 0.152(9) Uani 0.40 1 d P
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
N1 Cd1 N5 97.01(17) . 2_755
N1 Cd1 O2 122.22(15) . .
N5 Cd1 O2 107.45(15) 2_755 .
N1 Cd1 O4 132.97(13) . 4_666
N5 Cd1 O4 87.54(13) 2_755 4_666
O2 Cd1 O4 100.27(13) . 4_666
N1 Cd1 N3 88.46(15) . 3_756
N5 Cd1 N3 164.33(15) 2_755 3_756
O2 Cd1 N3 81.53(14) . 3_756
O4 Cd1 N3 78.07(14) 4_666 3_756
N1 Cd1 O1 81.08(14) . .
N5 Cd1 O1 83.93(14) 2_755 .
O2 Cd1 O1 51.84(14) . .
O4 Cd1 O1 145.75(12) 4_666 .
N3 Cd1 O1 111.49(15) 3_756 .
C6 C1 C2 117.8(4) . .
C6 C1 H1 121.1 . .
C2 C1 H1 121.1 . .
C3 C2 C1 122.5(4) . .
C3 C2 N2 117.8(4) . .
C1 C2 N2 119.7(4) . .
C2 C3 C4 118.3(4) . .
C2 C3 H3 120.8 . .
C4 C3 H3 120.8 . .
C5 C4 C3 120.8(4) . .
C5 C4 N4 119.3(4) . .
C3 C4 N4 119.9(4) . .
C4 C5 C6 118.7(4) . .
C4 C5 H5 120.7 . .
C6 C5 H5 120.7 . .
C1 C6 C5 121.9(4) . .
C1 C6 N6 119.8(4) . .
C5 C6 N6 118.4(4) . .
N1 C7 N2 111.3(4) . .
N1 C7 H7 124.4 . .
N2 C7 H7 124.4 . .
C9 C8 N1 109.6(4) . .
C9 C8 H8 125.2 . .
N1 C8 H8 125.2 . .
C8 C9 N2 106.2(4) . .
C8 C9 H9 126.9 . .
N2 C9 H9 126.9 . .
N3 C10 N4 111.6(4) . .
N3 C10 H10 124.2 . .
N4 C10 H10 124.2 . .
C12 C11 N3 110.6(4) . .
C12 C11 H11 124.7 . .
N3 C11 H11 124.7 . .
C11 C12 N4 106.1(4) . .
C11 C12 H12 127.0 . .
N4 C12 H12 127.0 . .
N5 C13 N6 111.4(4) . .
N5 C13 H13 124.3 . .
N6 C13 H13 124.3 . .
C15 C14 N5 109.9(4) . .
C15 C14 H14 125.1 . .
N5 C14 H14 125.1 . .
C14 C15 N6 106.1(4) . .
C14 C15 H15 127.0 . .
N6 C15 H15 127.0 . .
O1 C16 O2 121.8(5) . .
O1 C16 C20 119.5(5) . .
O2 C16 C20 118.7(6) . .
O3 C17 O4 122.4(4) . .
O3 C17 C18 119.5(4) . .
O4 C17 C18 117.9(4) . .
C23 C18 C19 120.0(4) . .
C23 C18 C17 119.4(4) . .
C19 C18 C17 120.5(4) . .
C20 C19 C18 119.8(4) . .
C20 C19 H19 120.1 . .
C18 C19 H19 120.1 . .
C21 C20 C19 120.0(4) . .
C21 C20 C16 119.9(5) . .
C19 C20 C16 120.1(5) . .
C20 C21 C22 120.7(4) . .
C20 C21 H21 119.7 . .
C22 C21 H21 119.7 . .
O5 C22 C23 123.1(4) . .
O5 C22 C21 117.2(4) . .
C23 C22 C21 119.7(4) . .
C22 C23 C18 119.8(4) . .
C22 C23 H23 120.1 . .
C18 C23 H23 120.1 . .
C7 N1 C8 105.9(4) . .
C7 N1 Cd1 127.3(3) . .
C8 N1 Cd1 126.6(3) . .
C7 N2 C9 107.0(4) . .
C7 N2 C2 126.0(4) . .
C9 N2 C2 127.1(4) . .
C10 N3 C11 105.1(4) . .
C10 N3 Cd1 118.4(3) . 3_756
C11 N3 Cd1 120.9(3) . 3_756
C10 N4 C12 106.6(4) . .
C10 N4 C4 125.4(4) . .
C12 N4 C4 127.6(4) . .
C13 N5 C14 106.0(4) . .
C13 N5 Cd1 121.8(3) . 2_745
C14 N5 Cd1 131.0(3) . 2_745
C13 N6 C15 106.6(4) . .
C13 N6 C6 126.3(4) . .
C15 N6 C6 127.1(4) . .
C16 O1 Cd1 84.2(4) . .
C16 O2 Cd1 100.6(4) . .
C17 O4 Cd1 101.2(3) . 4_565
C22 O5 H5A 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.267(4) .
Cd1 N5 2.298(4) 2_755
Cd1 O2 2.296(4) .
Cd1 O4 2.317(3) 4_666
Cd1 N3 2.431(4) 3_756
Cd1 O1 2.643(5) .
C1 C6 1.372(6) .
C1 C2 1.380(6) .
C1 H1 0.9300 .
C2 C3 1.380(6) .
C2 N2 1.440(6) .
C3 C4 1.384(6) .
C3 H3 0.9300 .
C4 C5 1.389(6) .
C4 N4 1.431(6) .
C5 C6 1.388(6) .
C5 H5 0.9300 .
C6 N6 1.432(5) .
C7 N1 1.306(6) .
C7 N2 1.348(6) .
C7 H7 0.9300 .
C8 C9 1.352(7) .
C8 N1 1.366(6) .
C8 H8 0.9300 .
C9 N2 1.361(7) .
C9 H9 0.9300 .
C10 N3 1.323(6) .
C10 N4 1.354(6) .
C10 H10 0.9300 .
C11 C12 1.352(7) .
C11 N3 1.368(6) .
C11 H11 0.9300 .
C12 N4 1.376(6) .
C12 H12 0.9300 .
C13 N5 1.312(6) .
C13 N6 1.342(6) .
C13 H13 0.9300 .
C14 C15 1.347(7) .
C14 N5 1.363(6) .
C14 H14 0.9300 .
C15 N6 1.380(6) .
C15 H15 0.9300 .
C16 O1 1.248(8) .
C16 O2 1.248(7) .
C16 C20 1.512(7) .
C17 O3 1.253(6) .
C17 O4 1.262(6) .
C17 C18 1.503(6) .
C18 C23 1.391(6) .
C18 C19 1.392(6) .
C19 C20 1.391(7) .
C19 H19 0.9300 .
C20 C21 1.370(7) .
C21 C22 1.393(7) .
C21 H21 0.9300 .
C22 O5 1.360(5) .
C22 C23 1.385(6) .
C23 H23 0.9300 .
N3 Cd1 2.431(4) 3_756
N5 Cd1 2.298(4) 2_745
O4 Cd1 2.317(3) 4_565
O5 H5A 0.8200 .
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 -0.9(7) . .
C6 C1 C2 N2 -179.8(4) . .
C1 C2 C3 C4 0.4(7) . .
N2 C2 C3 C4 179.4(4) . .
C2 C3 C4 C5 0.7(7) . .
C2 C3 C4 N4 -177.4(4) . .
C3 C4 C5 C6 -1.3(7) . .
N4 C4 C5 C6 176.8(4) . .
C2 C1 C6 C5 0.2(7) . .
C2 C1 C6 N6 178.6(4) . .
C4 C5 C6 C1 0.9(7) . .
C4 C5 C6 N6 -177.6(4) . .
N1 C8 C9 N2 1.8(6) . .
N3 C11 C12 N4 0.7(6) . .
N5 C14 C15 N6 0.4(6) . .
O3 C17 C18 C23 158.6(5) . .
O4 C17 C18 C23 -17.1(7) . .
O3 C17 C18 C19 -17.3(7) . .
O4 C17 C18 C19 167.1(4) . .
C23 C18 C19 C20 -0.8(7) . .
C17 C18 C19 C20 175.0(4) . .
C18 C19 C20 C21 -1.0(7) . .
C18 C19 C20 C16 176.0(4) . .
O1 C16 C20 C21 161.7(5) . .
O2 C16 C20 C21 -16.9(6) . .
O1 C16 C20 C19 -15.3(6) . .
O2 C16 C20 C19 166.1(4) . .
C19 C20 C21 C22 1.0(7) . .
C16 C20 C21 C22 -176.0(4) . .
C20 C21 C22 O5 -179.7(5) . .
C20 C21 C22 C23 0.8(7) . .
O5 C22 C23 C18 177.9(5) . .
C21 C22 C23 C18 -2.6(7) . .
C19 C18 C23 C22 2.7(7) . .
C17 C18 C23 C22 -173.2(4) . .
N2 C7 N1 C8 0.2(6) . .
N2 C7 N1 Cd1 -176.6(3) . .
C9 C8 N1 C7 -1.2(6) . .
C9 C8 N1 Cd1 175.5(4) . .
N5 Cd1 N1 C7 59.7(4) 2_755 .
O2 Cd1 N1 C7 175.5(4) . .
O4 Cd1 N1 C7 -33.5(5) 4_666 .
N3 Cd1 N1 C7 -105.5(4) 3_756 .
O1 Cd1 N1 C7 142.4(4) . .
N5 Cd1 N1 C8 -116.4(4) 2_755 .
O2 Cd1 N1 C8 -0.6(5) . .
O4 Cd1 N1 C8 150.5(4) 4_666 .
N3 Cd1 N1 C8 78.4(4) 3_756 .
O1 Cd1 N1 C8 -33.7(4) . .
N1 C7 N2 C9 1.0(6) . .
N1 C7 N2 C2 -179.9(4) . .
C8 C9 N2 C7 -1.7(6) . .
C8 C9 N2 C2 179.2(5) . .
C3 C2 N2 C7 54.5(7) . .
C1 C2 N2 C7 -126.5(5) . .
C3 C2 N2 C9 -126.5(5) . .
C1 C2 N2 C9 52.5(7) . .
N4 C10 N3 C11 0.4(6) . .
N4 C10 N3 Cd1 -138.3(3) . 3_756
C12 C11 N3 C10 -0.6(6) . .
C12 C11 N3 Cd1 136.7(4) . 3_756
N3 C10 N4 C12 0.0(6) . .
N3 C10 N4 C4 172.5(4) . .
C11 C12 N4 C10 -0.4(6) . .
C11 C12 N4 C4 -172.7(4) . .
C5 C4 N4 C10 -170.5(5) . .
C3 C4 N4 C10 7.7(7) . .
C5 C4 N4 C12 0.4(7) . .
C3 C4 N4 C12 178.5(5) . .
N6 C13 N5 C14 -1.2(6) . .
N6 C13 N5 Cd1 -170.0(3) . 2_745
C15 C14 N5 C13 0.5(6) . .
C15 C14 N5 Cd1 167.8(4) . 2_745
N5 C13 N6 C15 1.5(6) . .
N5 C13 N6 C6 179.7(4) . .
C14 C15 N6 C13 -1.1(6) . .
C14 C15 N6 C6 -179.3(5) . .
C1 C6 N6 C13 -146.8(5) . .
C5 C6 N6 C13 31.6(7) . .
C1 C6 N6 C15 31.1(7) . .
C5 C6 N6 C15 -150.4(5) . .
O2 C16 O1 Cd1 11.9(4) . .
C20 C16 O1 Cd1 -166.7(4) . .
N1 Cd1 O1 C16 137.1(3) . .
N5 Cd1 O1 C16 -124.8(3) 2_755 .
O2 Cd1 O1 C16 -7.0(3) . .
O4 Cd1 O1 C16 -48.3(4) 4_666 .
N3 Cd1 O1 C16 52.3(3) 3_756 .
O1 C16 O2 Cd1 -13.9(5) . .
C20 C16 O2 Cd1 164.7(3) . .
N1 Cd1 O2 C16 -36.2(4) . .
N5 Cd1 O2 C16 74.2(3) 2_755 .
O4 Cd1 O2 C16 164.9(3) 4_666 .
N3 Cd1 O2 C16 -119.0(3) 3_756 .
O1 Cd1 O2 C16 7.1(3) . .
O3 C17 O4 Cd1 -21.0(5) . 4_565
C18 C17 O4 Cd1 154.5(4) . 4_565
