#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:33:39 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180510 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/79/7217906.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_7217906
loop_
_publ_author_name
'Huang, Fu-Ping'
'Yao, Peng-Fei'
'Luo, Wei'
'Li, Hai-Ye'
'Yu, Qing'
'Bian, Hedong'
'Yan, Shi-Ping'
_publ_section_title
;
 Coordination assemblies of the MII-tm/bpt (M = Zn/Cd/Co/Ni) mixed-ligand
 system: positional isomeric effect, structural diversification and
 properties
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA03545C
_journal_year                    2014
_chemical_formula_moiety         'C21 H17 Cd2 N5 O9'
_chemical_formula_sum            'C21 H17 Cd2 N5 O9'
_chemical_formula_weight         708.22
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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             2014-07-19
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_cell_angle_alpha                113.43(3)
_cell_angle_beta                 97.44(3)
_cell_angle_gamma                94.64(3)
_cell_formula_units_Z            2
_cell_length_a                   10.118(2)
_cell_length_b                   10.261(2)
_cell_length_c                   12.483(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1166.6(5)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0772
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8259
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.21
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.886
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.010
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.894
_refine_diff_density_min         -1.154
_refine_diff_density_rms         0.279
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5350
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0582
_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)+(0.0753P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1502
_reflns_number_gt                3905
_reflns_number_total             5350
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra03545c2.cif
_cod_data_source_block           aa
_cod_database_code               7217906
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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 0.43558(5) 0.75562(5) 0.29993(5) 0.01994(16) Uani 1 1 d . . .
Cd2 Cd 0.17505(5) 0.96362(5) 0.27778(5) 0.02209(17) Uani 1 1 d . . .
C1 C 0.5600(8) 0.5702(8) 0.3732(7) 0.0261(17) Uani 1 1 d . . .
C2 C 0.6150(7) 0.4539(7) 0.4019(6) 0.0216(16) Uani 1 1 d . . .
C3 C 0.5377(8) 0.3215(8) 0.3641(6) 0.0223(16) Uani 1 1 d . . .
H3 H 0.4524 0.3040 0.3187 0.027 Uiso 1 1 calc R . .
C4 C 0.5847(7) 0.2143(7) 0.3924(6) 0.0186(15) Uani 1 1 d . . .
C5 C 0.4996(7) 0.0676(8) 0.3455(7) 0.0241(16) Uani 1 1 d . . .
C6 C 0.7132(7) 0.2425(8) 0.4624(7) 0.0236(16) Uani 1 1 d . . .
C7 C 0.7715(7) 0.1383(8) 0.5086(7) 0.0224(16) Uani 1 1 d . . .
C8 C 0.7930(8) 0.3749(8) 0.4970(8) 0.0313(19) Uani 1 1 d . . .
H8 H 0.8791 0.3930 0.5410 0.038 Uiso 1 1 calc R . .
C9 C 0.7443(8) 0.4779(8) 0.4660(7) 0.0308(19) Uani 1 1 d . . .
H9 H 0.7985 0.5652 0.4881 0.037 Uiso 1 1 calc R . .
C10 C 0.4802(8) 0.2155(8) -0.0662(8) 0.0304(18) Uani 1 1 d . . .
H10 H 0.5345 0.1436 -0.0877 0.037 Uiso 1 1 calc R . .
C11 C 0.4365(8) 0.2524(8) 0.0397(8) 0.0321(19) Uani 1 1 d . . .
H11 H 0.4594 0.2049 0.0877 0.039 Uiso 1 1 calc R . .
C12 C 0.3564(8) 0.3631(8) 0.0757(7) 0.0259(17) Uani 1 1 d . . .
H12 H 0.3259 0.3908 0.1476 0.031 Uiso 1 1 calc R . .
C13 C 0.3247(7) 0.4291(7) -0.0002(6) 0.0211(15) Uani 1 1 d . . .
C14 C 0.3715(7) 0.3813(8) -0.1078(7) 0.0242(16) Uani 1 1 d . . .
H14 H 0.3477 0.4236 -0.1597 0.029 Uiso 1 1 calc R . .
C15 C 0.2470(7) 0.5505(7) 0.0279(7) 0.0217(16) Uani 1 1 d . . .
C16 C 0.1259(7) 0.6923(8) -0.0001(7) 0.0215(16) Uani 1 1 d . . .
C17 C 0.0422(7) 0.7587(8) -0.0646(7) 0.0254(17) Uani 1 1 d . . .
C18 C 0.0717(9) 0.7503(9) -0.1718(7) 0.035(2) Uani 1 1 d . . .
H18 H 0.1403 0.7005 -0.2033 0.042 Uiso 1 1 calc R . .
C19 C -0.0002(10) 0.8154(10) -0.2313(8) 0.042(2) Uani 1 1 d . . .
H19 H 0.0225 0.8109 -0.3024 0.051 Uiso 1 1 calc R . .
C20 C -0.1343(8) 0.8862(8) -0.0915(8) 0.0291(18) Uani 1 1 d . . .
H20 H -0.2071 0.9307 -0.0641 0.035 Uiso 1 1 calc R . .
C21 C -0.0656(7) 0.8245(8) -0.0261(7) 0.0257(17) Uani 1 1 d . . .
H21 H -0.0920 0.8273 0.0434 0.031 Uiso 1 1 calc R . .
N1 N 0.4494(6) 0.2767(7) -0.1398(6) 0.0249(14) Uani 1 1 d . . .
N2 N 0.1695(6) 0.5678(7) -0.0590(5) 0.0243(14) Uani 1 1 d . . .
N3 N 0.2543(6) 0.6548(6) 0.1334(5) 0.0223(13) Uani 1 1 d . . .
N4 N 0.1724(6) 0.7488(6) 0.1157(5) 0.0225(14) Uani 1 1 d . . .
N5 N -0.1028(6) 0.8861(7) -0.1914(6) 0.0272(15) Uani 1 1 d . . .
O1 O 0.4377(6) 0.5508(6) 0.3287(5) 0.0318(13) Uani 1 1 d . . .
O2 O 0.6364(6) 0.6820(6) 0.3902(6) 0.0418(16) Uani 1 1 d . . .
O3 O 0.3904(5) 0.0466(6) 0.2752(5) 0.0331(14) Uani 1 1 d . . .
O4 O 0.5449(5) -0.0220(5) 0.3789(5) 0.0284(12) Uani 1 1 d . . .
O5 O 0.7382(5) 0.1504(5) 0.6082(5) 0.0242(12) Uani 1 1 d . . .
O6 O 0.8529(6) 0.0654(6) 0.4602(5) 0.0335(14) Uani 1 1 d . . .
O7 O -0.0506(5) 0.8890(6) 0.2689(5) 0.0339(14) Uani 1 1 d . . .
O8 O 0.1510(6) 1.1472(6) 0.4520(5) 0.0334(13) Uani 1 1 d . . .
O9 O -0.0800(14) 0.6390(10) 0.2972(9) 0.047(4) Uiso 0.71(3) 1 d P A 1
H7A H -0.1045 0.8105 0.2215 0.057 Uiso 1 1 d R . .
H7B H -0.1098 0.9448 0.3241 0.057 Uiso 1 1 d R . .
H8A H 0.2061 1.2053 0.5094 0.057 Uiso 1 1 d R . .
H8B H 0.1369 1.0857 0.4856 0.057 Uiso 1 1 d R . .
O9' O -0.016(3) 0.628(2) 0.273(2) 0.034(8) Uiso 0.29(3) 1 d P A 2
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'
Cd Cd -0.8075 1.2024 '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'
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 N3 78.3(2) 2_665 .
N1 Cd1 O2 86.2(2) 2_665 .
N3 Cd1 O2 139.48(19) . .
O1 Cd1 N1 105.9(2) . 2_665
O1 Cd1 N3 94.4(2) . .
O1 Cd1 O2 54.18(18) . .
O1 Cd1 O5 101.67(19) . 2_666
O4 Cd1 N1 85.0(2) 1_565 2_665
O4 Cd1 N3 126.78(19) 1_565 .
O4 Cd1 O1 138.81(19) 1_565 .
O4 Cd1 O2 88.14(19) 1_565 .
O4 Cd1 O5 87.01(19) 1_565 2_666
O5 Cd1 N1 146.23(19) 2_666 2_665
O5 Cd1 N3 80.5(2) 2_666 .
O5 Cd1 O2 126.3(2) 2_666 .
N4 Cd2 O7 87.3(2) . .
N5 Cd2 N4 103.1(2) 2_575 .
N5 Cd2 O7 87.3(2) 2_575 .
O3 Cd2 N4 92.7(2) 1_565 .
O3 Cd2 N5 87.6(2) 1_565 2_575
O3 Cd2 O5 88.68(18) 1_565 2_666
O3 Cd2 O7 174.76(19) 1_565 .
O3 Cd2 O8 97.0(2) 1_565 .
O5 Cd2 N4 86.05(19) 2_666 .
O5 Cd2 N5 170.2(2) 2_666 2_575
O5 Cd2 O7 96.55(19) 2_666 .
O8 Cd2 N4 168.0(2) . .
O8 Cd2 N5 84.4(2) . 2_575
O8 Cd2 O5 87.13(19) . 2_666
O8 Cd2 O7 83.7(2) . .
O1 C1 C2 118.4(7) . .
O1 C1 O2 121.2(7) . .
O2 C1 C2 120.3(7) . .
C3 C2 C1 120.2(6) . .
C3 C2 C9 119.2(7) . .
C9 C2 C1 120.6(7) . .
C2 C3 H3 119.4 . .
C2 C3 C4 121.2(7) . .
C4 C3 H3 119.4 . .
C3 C4 C5 120.0(6) . .
C3 C4 C6 118.9(6) . .
C6 C4 C5 121.1(6) . .
O3 C5 C4 117.5(7) . .
O4 C5 C4 116.8(6) . .
O4 C5 O3 125.8(7) . .
C4 C6 C7 124.0(6) . .
C8 C6 C4 119.7(7) . .
C8 C6 C7 116.3(6) . .
O5 C7 C6 113.4(6) . .
O6 C7 C6 120.6(7) . .
O6 C7 O5 125.5(6) . .
C6 C8 H8 120.0 . .
C9 C8 C6 119.9(7) . .
C9 C8 H8 120.0 . .
C2 C9 H9 119.5 . .
C8 C9 C2 121.0(7) . .
C8 C9 H9 119.5 . .
C11 C10 H10 118.3 . .
N1 C10 H10 118.3 . .
N1 C10 C11 123.5(7) . .
C10 C11 H11 120.3 . .
C10 C11 C12 119.5(7) . .
C12 C11 H11 120.3 . .
C11 C12 H12 121.3 . .
C13 C12 C11 117.5(7) . .
C13 C12 H12 121.3 . .
C12 C13 C14 118.7(7) . .
C12 C13 C15 123.6(7) . .
C14 C13 C15 117.7(7) . .
C13 C14 H14 118.6 . .
N1 C14 C13 122.8(7) . .
N1 C14 H14 118.6 . .
N2 C15 C13 120.1(7) . .
N3 C15 C13 125.5(6) . .
N3 C15 N2 114.1(6) . .
N2 C16 C17 120.7(7) . .
N4 C16 C17 126.0(7) . .
N4 C16 N2 113.2(6) . .
C18 C17 C16 118.2(7) . .
C21 C17 C16 123.9(7) . .
C21 C17 C18 117.9(7) . .
C17 C18 H18 120.2 . .
C19 C18 C17 119.6(8) . .
C19 C18 H18 120.2 . .
C18 C19 H19 118.6 . .
N5 C19 C18 122.8(8) . .
N5 C19 H19 118.6 . .
C21 C20 H20 118.1 . .
N5 C20 H20 118.1 . .
N5 C20 C21 123.9(8) . .
C17 C21 C20 119.1(8) . .
C17 C21 H21 120.5 . .
C20 C21 H21 120.5 . .
C10 N1 Cd1 121.4(5) . 2_665
C10 N1 C14 118.0(7) . .
C14 N1 Cd1 119.2(5) . 2_665
C15 N2 C16 102.2(6) . .
C15 N3 Cd1 130.7(5) . .
C15 N3 N4 105.2(6) . .
N4 N3 Cd1 116.6(4) . .
C16 N4 Cd2 137.5(5) . .
C16 N4 N3 105.3(6) . .
N3 N4 Cd2 116.6(4) . .
C19 N5 Cd2 117.0(5) . 2_575
C20 N5 Cd2 125.0(5) . 2_575
C20 N5 C19 116.6(7) . .
C1 O1 Cd1 97.9(5) . .
C1 O2 Cd1 86.7(5) . .
C5 O3 Cd2 131.5(5) . 1_545
C5 O4 Cd1 118.5(5) . 1_545
Cd1 O5 Cd2 101.9(2) 2_666 2_666
C7 O5 Cd1 132.0(4) . 2_666
C7 O5 Cd2 125.2(4) . 2_666
Cd2 O7 H7A 131.6 . .
Cd2 O7 H7B 125.4 . .
H7A O7 H7B 103.0 . .
Cd2 O8 H8A 132.6 . .
Cd2 O8 H8B 91.4 . .
H8A O8 H8B 94.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.366(6) 2_665
Cd1 N3 2.398(6) .
Cd1 O1 2.270(5) .
Cd1 O2 2.511(6) .
Cd1 O4 2.219(5) 1_565
Cd1 O5 2.293(5) 2_666
Cd2 N4 2.320(6) .
Cd2 N5 2.319(6) 2_575
Cd2 O3 2.283(5) 1_565
Cd2 O5 2.310(5) 2_666
Cd2 O7 2.322(5) .
Cd2 O8 2.300(6) .
C1 C2 1.502(9) .
C1 O1 1.255(9) .
C1 O2 1.256(9) .
C2 C3 1.379(10) .
C2 C9 1.391(10) .
C3 H3 0.9300 .
C3 C4 1.383(9) .
C4 C5 1.519(9) .
C4 C6 1.408(10) .
C5 O3 1.263(9) .
C5 O4 1.247(9) .
C6 C7 1.526(9) .
C6 C8 1.396(10) .
C7 O5 1.291(9) .
C7 O6 1.213(9) .
C8 H8 0.9300 .
C8 C9 1.367(10) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C10 C11 1.367(12) .
C10 N1 1.323(10) .
C11 H11 0.9300 .
C11 C12 1.409(10) .
C12 H12 0.9300 .
C12 C13 1.388(10) .
C13 C14 1.395(10) .
C13 C15 1.475(10) .
C14 H14 0.9300 .
C14 N1 1.345(9) .
C15 N2 1.333(9) .
C15 N3 1.314(9) .
C16 C17 1.477(10) .
C16 N2 1.340(9) .
C16 N4 1.327(9) .
C17 C18 1.380(11) .
C17 C21 1.368(11) .
C18 H18 0.9300 .
C18 C19 1.364(10) .
C19 H19 0.9300 .
C19 N5 1.350(10) .
C20 H20 0.9300 .
C20 C21 1.374(10) .
C20 N5 1.325(10) .
C21 H21 0.9300 .
N1 Cd1 2.366(6) 2_665
N3 N4 1.385(7) .
N5 Cd2 2.319(6) 2_575
O3 Cd2 2.283(5) 1_545
O4 Cd1 2.219(5) 1_545
O5 Cd1 2.293(5) 2_666
O5 Cd2 2.310(5) 2_666
O7 H7A 0.8736 .
O7 H7B 1.0051 .
O8 H8A 0.8260 .
O8 H8B 0.8969 .
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
Cd1 N3 N4 Cd2 -20.1(6) . .
Cd1 N3 N4 C16 152.0(5) . .
C1 C2 C3 C4 -178.1(7) . .
C1 C2 C9 C8 177.1(8) . .
C2 C1 O1 Cd1 -176.3(6) . .
C2 C1 O2 Cd1 176.4(7) . .
C2 C3 C4 C5 -177.6(7) . .
C2 C3 C4 C6 0.8(11) . .
C3 C2 C9 C8 -3.4(12) . .
C3 C4 C5 O3 4.2(11) . .
C3 C4 C5 O4 -176.6(7) . .
C3 C4 C6 C7 174.4(7) . .
C3 C4 C6 C8 -3.0(11) . .
C4 C5 O3 Cd2 -127.9(6) . 1_545
C4 C5 O4 Cd1 -174.1(5) . 1_545
C4 C6 C7 O5 -86.6(9) . .
C4 C6 C7 O6 101.3(9) . .
C4 C6 C8 C9 2.1(13) . .
C5 C4 C6 C7 -7.1(11) . .
C5 C4 C6 C8 175.4(7) . .
C6 C4 C5 O3 -174.2(7) . .
C6 C4 C5 O4 5.0(11) . .
C6 C7 O5 Cd1 21.3(9) . 2_666
C6 C7 O5 Cd2 -171.6(4) . 2_666
C6 C8 C9 C2 1.2(13) . .
C7 C6 C8 C9 -175.6(8) . .
C8 C6 C7 O5 90.9(9) . .
C8 C6 C7 O6 -81.2(10) . .
C9 C2 C3 C4 2.3(12) . .
C10 C11 C12 C13 0.5(11) . .
C11 C10 N1 Cd1 166.7(6) . 2_665
C11 C10 N1 C14 0.4(12) . .
C11 C12 C13 C14 1.1(10) . .
C11 C12 C13 C15 -177.3(7) . .
C12 C13 C14 N1 -2.1(11) . .
C12 C13 C15 N2 -149.6(7) . .
C12 C13 C15 N3 36.3(11) . .
C13 C14 N1 Cd1 -165.3(5) . 2_665
C13 C14 N1 C10 1.3(11) . .
C13 C15 N2 C16 -175.3(7) . .
C13 C15 N3 Cd1 27.7(11) . .
C13 C15 N3 N4 175.5(7) . .
C14 C13 C15 N2 32.0(10) . .
C14 C13 C15 N3 -142.0(8) . .
C15 C13 C14 N1 176.4(6) . .
C15 N3 N4 Cd2 -173.3(5) . .
C15 N3 N4 C16 -1.2(8) . .
C16 C17 C18 C19 -177.4(8) . .
C16 C17 C21 C20 178.2(7) . .
C17 C16 N2 C15 175.9(7) . .
C17 C16 N4 Cd2 -5.4(13) . .
C17 C16 N4 N3 -175.0(7) . .
C17 C18 C19 N5 -1.7(14) . .
C18 C17 C21 C20 -3.8(11) . .
C18 C19 N5 Cd2 164.8(7) . 2_575
C18 C19 N5 C20 -1.9(13) . .
C21 C17 C18 C19 4.5(13) . .
C21 C20 N5 Cd2 -162.8(6) . 2_575
C21 C20 N5 C19 2.7(12) . .
N1 Cd1 N3 C15 40.9(7) 2_665 .
N1 Cd1 N3 N4 -104.0(5) 2_665 .
N1 Cd1 O1 C1 72.3(5) 2_665 .
N1 Cd1 O2 C1 -111.9(5) 2_665 .
N1 C10 C11 C12 -1.3(13) . .
N2 C15 N3 Cd1 -146.7(5) . .
N2 C15 N3 N4 1.1(9) . .
N2 C16 C17 C18 -38.1(11) . .
N2 C16 C17 C21 139.9(8) . .
N2 C16 N4 Cd2 170.5(5) . .
N2 C16 N4 N3 0.9(8) . .
N3 Cd1 O1 C1 151.3(5) . .
N3 Cd1 O2 C1 -44.9(6) . .
N3 C15 N2 C16 -0.6(9) . .
N4 C16 C17 C18 137.5(9) . .
N4 C16 C17 C21 -44.5(12) . .
N4 C16 N2 C15 -0.3(9) . .
N5 Cd2 N4 C16 -11.5(8) 2_575 .
N5 Cd2 N4 N3 157.2(5) 2_575 .
N5 C20 C21 C17 0.2(12) . .
O1 Cd1 N3 C15 -64.4(7) . .
O1 Cd1 N3 N4 150.6(5) . .
O1 Cd1 O2 C1 0.8(4) . .
O1 C1 C2 C3 9.4(11) . .
O1 C1 C2 C9 -171.0(7) . .
O1 C1 O2 Cd1 -1.4(8) . .
O2 Cd1 N3 C15 -28.8(8) . .
O2 Cd1 N3 N4 -173.7(4) . .
O2 Cd1 O1 C1 -0.8(4) . .
O2 C1 C2 C3 -168.5(8) . .
O2 C1 C2 C9 11.1(12) . .
O2 C1 O1 Cd1 1.6(9) . .
O3 Cd2 N4 C16 -99.7(8) 1_565 .
O3 Cd2 N4 N3 69.0(5) 1_565 .
O3 C5 O4 Cd1 5.0(11) . 1_545
O4 Cd1 N3 C15 115.5(6) 1_565 .
O4 Cd1 N3 N4 -29.5(6) 1_565 .
O4 Cd1 O1 C1 -28.6(6) 1_565 .
O4 Cd1 O2 C1 163.0(5) 1_565 .
O4 C5 O3 Cd2 53.1(11) . 1_545
O5 Cd1 N3 C15 -165.5(7) 2_666 .
O5 Cd1 N3 N4 49.5(5) 2_666 .
O5 Cd1 O1 C1 -127.5(5) 2_666 .
O5 Cd1 O2 C1 78.1(5) 2_666 .
O5 Cd2 N4 C16 171.8(8) 2_666 .
O5 Cd2 N4 N3 -19.5(5) 2_666 .
O6 C7 O5 Cd1 -167.0(5) . 2_666
O6 C7 O5 Cd2 0.1(10) . 2_666
O7 Cd2 N4 C16 75.1(8) . .
O7 Cd2 N4 N3 -116.2(5) . .
O8 Cd2 N4 C16 116.3(10) . .
O8 Cd2 N4 N3 -75.0(11) . .
