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#$Date: 2021-02-26 12:44:44 +0200 (Fri, 26 Feb 2021) $
#$Revision: 262263 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/06/1560695.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_1560695
loop_
_publ_author_name
'Arıcı, Mürsel'
'Yeşilel, Okan Zafer'
'Taş, Murat'
_publ_section_title
;
 Cd(II)-coordination polymers based on tetracarboxylic acid and diverse
 bis(imidazole) ligands: Synthesis, structural diversity and
 photoluminescence properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              146
_journal_page_last               151
_journal_paper_doi               10.1016/j.jssc.2016.10.015
_journal_volume                  245
_journal_year                    2017
_chemical_formula_moiety         'C19 H19 Cd N5 O5, H2 O'
_chemical_formula_sum            'C19 H21 Cd N5 O6'
_chemical_formula_weight         527.81
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                100.6660(10)
_cell_angle_beta                 104.3100(10)
_cell_angle_gamma                102.9780(10)
_cell_formula_units_Z            2
_cell_length_a                   9.08460(10)
_cell_length_b                   10.38080(10)
_cell_length_c                   12.9109(2)
_cell_measurement_reflns_used    2984
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.95
_cell_measurement_theta_min      2.42
_cell_volume                     1111.71(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30588
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         33.26
_diffrn_reflns_theta_min         1.68
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.026
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         5.259
_refine_diff_density_min         -4.961
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         8307
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0743
_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)+(0.1402P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1851
_refine_ls_wR_factor_ref         0.2024
_reflns_number_gt                6108
_reflns_number_total             8307
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1.cif
_cod_data_source_block           ma1656
_cod_original_cell_volume        1111.71(2)
_cod_database_code               1560695
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Cd1 Cd 0.64137(3) 0.15467(2) 0.444351(19) 0.02958(11) Uani 1 d . . .
O2 O 0.6756(10) 0.3974(8) 0.4577(6) 0.1036(14) Uani 1 d . . .
O1 O 0.5133(4) 0.2478(3) 0.3086(3) 0.0456(7) Uani 1 d . . .
N2 N 0.9630(6) 0.2105(6) 0.7793(3) 0.0568(12) Uani 1 d . . .
N3 N 1.0630(5) 0.2834(5) 1.3279(3) 0.0454(9) Uani 1 d . . .
C3 C 0.5297(5) 0.4547(4) 0.1935(3) 0.0308(7) Uani 1 d . . .
H3 H 0.5215 0.3687 0.1517 0.037 Uiso 1 calc . . R
N1 N 0.8254(5) 0.2023(4) 0.6116(3) 0.0434(8) Uani 1 d . . .
C15 C 1.1043(8) 0.4025(6) 1.1839(5) 0.0576(13) Uani 1 d . . .
H15A H 1.0026 0.4205 1.1773 0.069 Uiso 1 calc . . R
H15B H 1.1750 0.4816 1.1745 0.069 Uiso 1 calc . . R
N5 N 0.4727(6) 0.5414(4) 0.0246(3) 0.0438(9) Uani 1 d . . .
C4 C 0.5073(5) 0.5594(4) 0.1424(3) 0.0320(7) Uani 1 d . . .
C5 C 0.5146(5) 0.6868(4) 0.2039(3) 0.0331(8) Uani 1 d . . .
H5 H 0.4965 0.7548 0.1688 0.040 Uiso 1 calc . . R
C11 C 1.0602(7) 0.2933(8) 0.7383(5) 0.0619(15) Uani 1 d . . .
H11 H 1.1660 0.3418 0.7729 0.074 Uiso 1 calc . . R
C17 C 0.9255(6) 0.2885(6) 1.3472(4) 0.0456(10) Uani 1 d . . .
H17 H 0.8844 0.3625 1.3441 0.055 Uiso 1 calc . . R
C2 C 0.5645(5) 0.4812(4) 0.3070(3) 0.0285(7) Uani 1 d . . .
C12 C 1.0093(10) 0.1819(8) 0.8876(5) 0.0693(18) Uani 1 d . . .
H12A H 1.1096 0.1600 0.8989 0.083 Uiso 1 calc . . R
H12B H 0.9303 0.1034 0.8903 0.083 Uiso 1 calc . . R
C9 C 0.8240(6) 0.1553(5) 0.6987(4) 0.0448(10) Uani 1 d . . .
H9 H 0.7378 0.0919 0.7042 0.054 Uiso 1 calc . . R
C14 C 1.0831(8) 0.2819(7) 1.0923(5) 0.0575(13) Uani 1 d . . .
H14A H 1.0079 0.2036 1.0990 0.069 Uiso 1 calc . . R
H14B H 1.1835 0.2608 1.1007 0.069 Uiso 1 calc . . R
C1 C 0.5869(5) 0.3687(4) 0.3630(3) 0.0323(8) Uani 1 d . . .
C18 C 1.0782(8) 0.1573(8) 1.3394(6) 0.0698(17) Uani 1 d . . .
H18 H 1.1605 0.1212 1.3304 0.084 Uiso 1 calc . . R
C10 C 0.9687(7) 0.2903(8) 0.6346(5) 0.0627(16) Uani 1 d . . .
H10 H 1.0015 0.3413 0.5881 0.075 Uiso 1 calc . . R
C16 C 1.1695(7) 0.3873(7) 1.2991(5) 0.0586(15) Uani 1 d . . .
H16A H 1.2687 0.3645 1.3051 0.070 Uiso 1 calc . . R
H16B H 1.1920 0.4742 1.3518 0.070 Uiso 1 calc . . R
C19 C 0.9561(9) 0.0990(7) 1.3652(6) 0.0674(16) Uani 1 d . . .
H19 H 0.9382 0.0127 1.3786 0.081 Uiso 1 calc . . R
C13 C 1.0250(9) 0.3025(7) 0.9770(5) 0.0648(15) Uani 1 d . . .
H13A H 0.9229 0.3206 0.9674 0.078 Uiso 1 calc . . R
H13B H 1.0986 0.3820 0.9704 0.078 Uiso 1 calc . . R
C6 C 0.5493(5) 0.7123(3) 0.3186(3) 0.0280(7) Uani 1 d . . .
C7 C 0.5765(4) 0.6105(4) 0.3699(3) 0.0272(6) Uani 1 d . . .
H7 H 0.6028 0.6279 0.4465 0.033 Uiso 1 calc . . R
O5 O 0.3564(10) 0.6152(8) -0.0083(6) 0.1036(14) Uani 1 d . . .
C8 C 0.5598(5) 0.8505(3) 0.3855(3) 0.0306(7) Uani 1 d . . .
O3 O 0.5744(4) 0.8679(3) 0.4866(3) 0.0373(6) Uani 1 d . . .
O4 O 0.5571(5) 0.9431(3) 0.3351(3) 0.0448(7) Uani 1 d . . .
N4 N 0.8563(6) 0.1786(5) 1.3706(4) 0.0467(9) Uani 1 d . . .
O6 O 0.3688 1.0440 0.1033 0.1036(14) Uani 1 d . . .
H6A H 0.3629 1.0234 0.1632 0.155 Uiso 1 d . . G
H6B H 0.2766 1.0204 0.0573 0.155 Uiso 1 d . . G
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
O2 Cd1 C1 26.82(18) . .
O1 Cd1 O2 54.24(18) . .
O1 Cd1 C1 27.49(12) . .
O1 Cd1 N4 88.96(15) . 1_554
N1 Cd1 O2 91.1(2) . .
N1 Cd1 O1 145.23(13) . .
N1 Cd1 C1 117.74(14) . .
N1 Cd1 O3 95.12(13) . 2_666
N1 Cd1 N4 86.13(16) . 1_554
O3 Cd1 O2 93.2(2) 2_666 .
O3 Cd1 O1 89.72(13) 2_666 .
O3 Cd1 C1 93.16(12) 2_666 .
O3 Cd1 N4 178.65(12) 2_666 1_554
O4 Cd1 O2 147.14(18) 1_545 .
O4 Cd1 O1 94.03(12) 1_545 .
O4 Cd1 N1 119.67(14) 1_545 .
O4 Cd1 C1 120.79(13) 1_545 .
O4 Cd1 O3 95.13(12) 1_545 2_666
O4 Cd1 N4 84.68(15) 1_545 1_554
N4 Cd1 O2 86.3(2) 1_554 .
N4 Cd1 C1 85.80(14) 1_554 .
C1 O2 Cd1 89.5(4) . .
C1 O1 Cd1 93.2(3) . .
C11 N2 C12 125.2(6) . .
C9 N2 C11 106.7(4) . .
C9 N2 C12 128.0(6) . .
C17 N3 C18 104.9(5) . .
C17 N3 C16 127.2(5) . .
C18 N3 C16 127.9(5) . .
C4 C3 H3 120.6 . .
C2 C3 H3 120.6 . .
C2 C3 C4 118.8(3) . .
C9 N1 Cd1 131.9(3) . .
C9 N1 C10 106.9(5) . .
C10 N1 Cd1 121.2(4) . .
H15A C15 H15B 107.5 . .
C14 C15 H15A 108.5 . .
C14 C15 H15B 108.5 . .
C14 C15 C16 115.2(6) . .
C16 C15 H15A 108.5 . .
C16 C15 H15B 108.5 . .
N5 N5 C4 116.8(5) 2_665 .
N5 N5 O5 135.5(5) 2_665 .
C4 N5 O5 106.9(4) . .
C3 C4 N5 122.6(3) . .
C5 C4 C3 120.9(3) . .
C5 C4 N5 116.5(3) . .
C4 C5 H5 120.2 . .
C4 C5 C6 119.7(3) . .
C6 C5 H5 120.2 . .
N2 C11 H11 127.2 . .
N2 C11 C10 105.7(5) . .
C10 C11 H11 127.2 . .
N3 C17 H17 123.7 . .
N4 C17 N3 112.6(5) . .
N4 C17 H17 123.7 . .
C3 C2 C1 119.4(3) . .
C3 C2 C7 120.6(3) . .
C7 C2 C1 120.0(3) . .
N2 C12 H12A 109.6 . .
N2 C12 H12B 109.6 . .
N2 C12 C13 110.5(6) . .
H12A C12 H12B 108.1 . .
C13 C12 H12A 109.6 . .
C13 C12 H12B 109.6 . .
N2 C9 H9 124.3 . .
N1 C9 N2 111.4(5) . .
N1 C9 H9 124.3 . .
C15 C14 H14A 108.7 . .
C15 C14 H14B 108.7 . .
C15 C14 C13 114.2(6) . .
H14A C14 H14B 107.6 . .
C13 C14 H14A 108.7 . .
C13 C14 H14B 108.7 . .
O2 C1 Cd1 63.7(4) . .
O2 C1 O1 122.8(5) . .
O2 C1 C2 119.7(5) . .
O1 C1 Cd1 59.3(2) . .
O1 C1 C2 117.5(4) . .
C2 C1 Cd1 173.2(3) . .
N3 C18 H18 126.7 . .
C19 C18 N3 106.6(5) . .
C19 C18 H18 126.7 . .
N1 C10 C11 109.2(6) . .
N1 C10 H10 125.4 . .
C11 C10 H10 125.4 . .
N3 C16 C15 113.4(4) . .
N3 C16 H16A 108.9 . .
N3 C16 H16B 108.9 . .
C15 C16 H16A 108.9 . .
C15 C16 H16B 108.9 . .
H16A C16 H16B 107.7 . .
C18 C19 H19 123.9 . .
C18 C19 N4 112.1(6) . .
N4 C19 H19 123.9 . .
C12 C13 C14 112.8(6) . .
C12 C13 H13A 109.0 . .
C12 C13 H13B 109.0 . .
C14 C13 H13A 109.0 . .
C14 C13 H13B 109.0 . .
H13A C13 H13B 107.8 . .
C5 C6 C8 119.9(3) . .
C7 C6 C5 119.6(3) . .
C7 C6 C8 120.5(3) . .
C2 C7 H7 119.9 . .
C6 C7 C2 120.2(3) . .
C6 C7 H7 119.9 . .
O3 C8 C6 119.2(3) . .
O3 C8 O4 124.3(3) . .
O4 C8 C6 116.5(3) . .
C8 O3 Cd1 122.8(3) . 2_666
C8 O4 Cd1 114.6(3) . 1_565
C17 N4 Cd1 125.3(3) . 1_556
C17 N4 C19 103.7(5) . .
C19 N4 Cd1 129.6(4) . 1_556
H6A O6 H6B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.436(7) .
Cd1 O1 2.341(3) .
Cd1 N1 2.270(4) .
Cd1 C1 2.718(4) .
Cd1 O3 2.329(3) 2_666
Cd1 O4 2.228(3) 1_545
Cd1 N4 2.360(4) 1_554
O2 C1 1.226(8) .
O1 C1 1.257(5) .
N2 C11 1.363(9) .
N2 C12 1.462(7) .
N2 C9 1.346(6) .
N3 C17 1.343(6) .
N3 C18 1.378(9) .
N3 C16 1.447(7) .
C3 H3 0.9300 .
C3 C4 1.399(5) .
C3 C2 1.381(5) .
N1 C9 1.307(6) .
N1 C10 1.338(8) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C15 C14 1.495(8) .
C15 C16 1.510(9) .
N5 N5 1.237(7) 2_665
N5 C4 1.442(5) .
N5 O5 1.466(8) .
C4 C5 1.389(5) .
C5 H5 0.9300 .
C5 C6 1.396(5) .
C11 H11 0.9300 .
C11 C10 1.381(9) .
C17 H17 0.9300 .
C17 N4 1.299(7) .
C2 C1 1.508(5) .
C2 C7 1.400(5) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C12 C13 1.492(9) .
C9 H9 0.9300 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C14 C13 1.523(9) .
C18 H18 0.9300 .
C18 C19 1.290(10) .
C10 H10 0.9300 .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C19 H19 0.9300 .
C19 N4 1.362(7) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C6 C7 1.383(5) .
C6 C8 1.501(5) .
C7 H7 0.9300 .
C8 O3 1.253(5) .
C8 O4 1.258(5) .
O3 Cd1 2.329(3) 2_666
O4 Cd1 2.228(3) 1_565
N4 Cd1 2.360(4) 1_556
O6 H6A 0.8499 .
O6 H6B 0.8499 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3 H3 O1 0.93 2.58 2.827(5) 95.6 .
C3 H3 N5 0.93 2.62 2.819(5) 92.3 2_665
C3 H3 O5 0.93 2.40 2.869(9) 111.5 2_665
C5 H5 O5 0.93 2.34 2.636(8) 98.3 .
C5 H5 O4 0.93 2.47 2.764(5) 98.4 .
C7 H7 O2 0.93 2.64 2.882(7) 95.4 .
C7 H7 O3 0.93 2.53 2.821(5) 98.2 .
O6 H6A O1 0.85 2.55 2.861(3) 102.7 1_565
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cd1 O2 C1 O1 6.0(6) . . . .
Cd1 O2 C1 C2 -173.3(3) . . . .
Cd1 O1 C1 O2 -6.3(6) . . . .
Cd1 O1 C1 C2 173.1(3) . . . .
Cd1 N1 C9 N2 178.1(4) . . . .
Cd1 N1 C10 C11 -176.0(4) . . . .
O2 Cd1 O1 C1 3.3(3) . . . .
O2 Cd1 N1 C9 130.9(5) . . . .
O2 Cd1 N1 C10 -51.3(5) . . . .
O2 Cd1 C1 O1 -174.1(6) . . . .
O2 Cd1 C1 C2 121(3) . . . .
O1 Cd1 O2 C1 -3.4(3) . . . .
O1 Cd1 N1 C9 134.6(4) . . . .
O1 Cd1 N1 C10 -47.7(6) . . . .
O1 Cd1 C1 O2 174.1(6) . . . .
O1 Cd1 C1 C2 -64(2) . . . .
N2 C11 C10 N1 -3.8(8) . . . .
N2 C12 C13 C14 -176.4(6) . . . .
N3 C17 N4 Cd1 167.3(3) . . . 1_556
N3 C17 N4 C19 -0.3(6) . . . .
N3 C18 C19 N4 0.8(8) . . . .
C3 C4 C5 C6 1.8(7) . . . .
C3 C2 C1 Cd1 32(3) . . . .
C3 C2 C1 O2 150.5(6) . . . .
C3 C2 C1 O1 -28.9(6) . . . .
C3 C2 C7 C6 1.8(6) . . . .
N1 Cd1 O2 C1 174.1(4) . . . .
N1 Cd1 O1 C1 -1.2(4) . . . .
N1 Cd1 C1 O2 -6.7(5) . . . .
N1 Cd1 C1 O1 179.2(3) . . . .
N1 Cd1 C1 C2 115(3) . . . .
C15 C14 C13 C12 178.4(6) . . . .
N5 N5 C4 C3 -30.1(8) 2_665 . . .
N5 N5 C4 C5 151.0(6) 2_665 . . .
N5 C4 C5 C6 -179.3(4) . . . .
C4 C3 C2 C1 179.2(4) . . . .
C4 C3 C2 C7 0.2(6) . . . .
C4 C5 C6 C7 0.2(6) . . . .
C4 C5 C6 C8 179.0(4) . . . .
C5 C6 C7 C2 -2.0(6) . . . .
C5 C6 C8 O3 172.5(4) . . . .
C5 C6 C8 O4 -9.2(6) . . . .
C11 N2 C12 C13 73.9(9) . . . .
C11 N2 C9 N1 -2.6(7) . . . .
C17 N3 C18 C19 -0.9(7) . . . .
C17 N3 C16 C15 -70.3(7) . . . .
C2 C3 C4 N5 179.2(4) . . . .
C2 C3 C4 C5 -2.0(6) . . . .
C12 N2 C11 C10 179.7(6) . . . .
C12 N2 C9 N1 -178.3(6) . . . .
C9 N2 C11 C10 3.8(7) . . . .
C9 N2 C12 C13 -111.0(8) . . . .
C9 N1 C10 C11 2.2(8) . . . .
C14 C15 C16 N3 -66.1(7) . . . .
C1 Cd1 N1 C9 134.0(4) . . . .
C1 Cd1 N1 C10 -48.3(5) . . . .
C1 C2 C7 C6 -177.2(4) . . . .
C18 N3 C17 N4 0.8(6) . . . .
C18 N3 C16 C15 108.3(7) . . . .
C18 C19 N4 Cd1 -167.2(5) . . . 1_556
C18 C19 N4 C17 -0.3(8) . . . .
C10 N1 C9 N2 0.2(7) . . . .
C16 N3 C17 N4 179.7(5) . . . .
C16 N3 C18 C19 -179.8(6) . . . .
C16 C15 C14 C13 -177.1(6) . . . .
C6 C8 O3 Cd1 -93.5(4) . . . 2_666
C6 C8 O4 Cd1 -163.3(3) . . . 1_565
C7 C2 C1 Cd1 -149(2) . . . .
C7 C2 C1 O2 -30.4(7) . . . .
C7 C2 C1 O1 150.2(4) . . . .
C7 C6 C8 O3 -8.6(6) . . . .
C7 C6 C8 O4 169.7(4) . . . .
O5 N5 C4 C3 141.1(5) . . . .
O5 N5 C4 C5 -37.8(6) . . . .
C8 C6 C7 C2 179.2(4) . . . .
O3 Cd1 O2 C1 -90.7(4) 2_666 . . .
O3 Cd1 O1 C1 97.4(3) 2_666 . . .
O3 Cd1 N1 C9 37.7(5) 2_666 . . .
O3 Cd1 N1 C10 -144.6(5) 2_666 . . .
O3 Cd1 C1 O2 90.8(5) 2_666 . . .
O3 Cd1 C1 O1 -83.3(3) 2_666 . . .
O3 Cd1 C1 C2 -148(3) 2_666 . . .
O3 C8 O4 Cd1 15.0(6) . . . 1_565
O4 Cd1 O2 C1 13.8(7) 1_545 . . .
O4 Cd1 O1 C1 -167.5(3) 1_545 . . .
O4 Cd1 N1 C9 -61.2(5) 1_545 . . .
O4 Cd1 N1 C10 116.5(5) 1_545 . . .
O4 Cd1 C1 O2 -171.3(5) 1_545 . . .
O4 Cd1 C1 O1 14.6(3) 1_545 . . .
O4 Cd1 C1 C2 -50(3) 1_545 . . .
O4 C8 O3 Cd1 88.3(5) . . . 2_666
N4 Cd1 O2 C1 88.0(4) 1_554 . . .
N4 Cd1 O1 C1 -82.9(3) 1_554 . . .
N4 Cd1 N1 C9 -142.9(5) 1_554 . . .
N4 Cd1 N1 C10 34.9(5) 1_554 . . .
N4 Cd1 C1 O2 -90.1(5) 1_554 . . .
N4 Cd1 C1 O1 95.8(3) 1_554 . . .
N4 Cd1 C1 C2 31(3) 1_554 . . .
