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#$Date: 2022-09-14 01:33:39 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277817 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/54/7245480.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_7245480
loop_
_publ_author_name
'He, Yuan-Chun'
'Wu, Shuang'
'Zhang, Jie'
'Qin, Wen-Hui'
'Liu, Jing'
'Zhao, Fang-Hua'
'Liu, Lin'
'Jing, Zhihong'
_publ_section_title
;
 Syntheses, structures, and luminescence properties of five new
 coordination polymers based on
 3-carboxy-1-(3′-carboxybenzyl)-2-oxidopyridinium and neutral
 ligands
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00921H
_journal_year                    2022
_chemical_formula_moiety         'C26 H19 Cd N3 O6'
_chemical_formula_sum            'C26 H19 Cd N3 O6'
_chemical_formula_weight         581.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-07-03 deposited with the CCDC.	2022-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.521(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.549(3)
_cell_length_b                   7.6144(6)
_cell_length_c                   18.9947(14)
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.21
_cell_measurement_theta_min      3.03
_cell_volume                     4557.3(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_unetI/netI     0.0112
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26378
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.906
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.008
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_description       block
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         4126
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0192
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0257P)²+5.5492P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0519
_refine_ls_wR_factor_ref         0.0525
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3929
_reflns_number_total             4126
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00921h2.cif
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7245480
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.752
_shelx_estimated_absorpt_t_max   0.809
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.65131(2) 0.50592(2) 0.58161(2) 0.02674(6) Uani 1 1 d . . . . .
C1 C 0.58977(5) 0.8420(2) 0.52865(9) 0.0300(4) Uani 1 1 d . . . . .
C2 C 0.55504(5) 0.7307(2) 0.48078(8) 0.0260(3) Uani 1 1 d . . . . .
C3 C 0.51702(5) 0.8096(2) 0.44971(10) 0.0332(4) Uani 1 1 d . . . . .
H3 H 0.513316 0.926584 0.460737 0.040 Uiso 1 1 calc R U . . .
C4 C 0.48363(6) 0.7225(3) 0.40232(11) 0.0407(4) Uani 1 1 d . . . . .
H4 H 0.458083 0.779274 0.382247 0.049 Uiso 1 1 calc R U . . .
C5 C 0.48959(5) 0.5525(3) 0.38642(10) 0.0354(4) Uani 1 1 d . . . . .
H5 H 0.467964 0.492385 0.354139 0.042 Uiso 1 1 calc R U . . .
C6 C 0.56084(5) 0.5488(2) 0.46486(8) 0.0244(3) Uani 1 1 d . . . . .
C7 C 0.53088(5) 0.2825(2) 0.39900(9) 0.0296(3) Uani 1 1 d . . . . .
H7A H 0.502774 0.231212 0.383491 0.035 Uiso 1 1 calc R U . . .
H7B H 0.545882 0.221682 0.442790 0.035 Uiso 1 1 calc R U . . .
C8 C 0.55403(5) 0.2511(2) 0.34042(9) 0.0290(3) Uani 1 1 d . . . . .
C9 C 0.55769(8) 0.0777(3) 0.31937(12) 0.0478(5) Uani 1 1 d . . . . .
H9 H 0.545033 -0.011414 0.340017 0.057 Uiso 1 1 calc R U . . .
C10 C 0.57976(9) 0.0361(3) 0.26842(14) 0.0567(6) Uani 1 1 d . . . . .
H10 H 0.581588 -0.080244 0.254558 0.068 Uiso 1 1 calc R U . . .
C11 C 0.59921(7) 0.1671(3) 0.23788(11) 0.0428(5) Uani 1 1 d . . . . .
H11 H 0.614755 0.138665 0.204525 0.051 Uiso 1 1 calc R U . . .
C12 C 0.59543(5) 0.3407(2) 0.25721(9) 0.0282(3) Uani 1 1 d . . . . .
C13 C 0.57228(5) 0.3820(2) 0.30761(8) 0.0263(3) Uani 1 1 d . . . . .
H13 H 0.569046 0.498902 0.319346 0.032 Uiso 1 1 calc R U . . .
C14 C 0.61640(6) 0.4831(2) 0.22303(9) 0.0280(4) Uani 1 1 d . . . . .
C15 C 0.67578(6) 0.3725(3) 0.43181(10) 0.0371(4) Uani 1 1 d . . . . .
H15 H 0.647508 0.337449 0.419030 0.045 Uiso 1 1 calc R U . . .
C16 C 0.70040(7) 0.3466(3) 0.38171(10) 0.0441(5) Uani 1 1 d . . . . .
H16 H 0.688613 0.295621 0.336682 0.053 Uiso 1 1 calc R U . . .
C17 C 0.74174(7) 0.3973(3) 0.40006(10) 0.0420(4) Uani 1 1 d . . . . .
H17 H 0.758477 0.381067 0.367452 0.050 Uiso 1 1 calc R U . . .
C18 C 0.75921(6) 0.4740(2) 0.46811(11) 0.0339(4) Uani 1 1 d . . . . .
C19 C 0.73225(6) 0.49534(19) 0.51512(10) 0.0273(4) Uani 1 1 d . . . . .
C20 C 0.80254(7) 0.5301(3) 0.49096(13) 0.0427(5) Uani 1 1 d . . . . .
H20 H 0.820170 0.517195 0.459617 0.051 Uiso 1 1 calc R U . . .
C21 C 0.81801(6) 0.6011(3) 0.55693(12) 0.0439(5) Uani 1 1 d . . . . .
H21 H 0.846254 0.636415 0.570570 0.053 Uiso 1 1 calc R U . . .
C22 C 0.79188(5) 0.6236(2) 0.60684(10) 0.0355(4) Uani 1 1 d . . . . .
C23 C 0.74897(5) 0.5727(2) 0.58577(9) 0.0283(3) Uani 1 1 d . . . . .
C24 C 0.80668(6) 0.6966(3) 0.67630(12) 0.0470(5) Uani 1 1 d . . . . .
H24 H 0.834930 0.730353 0.692684 0.056 Uiso 1 1 calc R U . . .
C25 C 0.77948(7) 0.7180(3) 0.71975(11) 0.0518(5) Uani 1 1 d . . . . .
H25 H 0.788988 0.766603 0.765885 0.062 Uiso 1 1 calc R U . . .
C26 C 0.73734(6) 0.6663(3) 0.69439(10) 0.0461(5) Uani 1 1 d . . . . .
H26 H 0.718946 0.683456 0.724151 0.055 Uiso 1 1 calc R U . . .
N1 N 0.52654(4) 0.46837(18) 0.41675(8) 0.0262(3) Uani 1 1 d . . . . .
N2 N 0.69103(4) 0.4446(2) 0.49638(7) 0.0293(3) Uani 1 1 d . . . . .
N3 N 0.72230(4) 0.5936(2) 0.62958(8) 0.0328(3) Uani 1 1 d . . . . .
O1 O 0.62459(4) 0.77446(17) 0.55917(8) 0.0421(3) Uani 1 1 d . . . . .
O2 O 0.58139(6) 0.99966(16) 0.53421(10) 0.0571(5) Uani 1 1 d . . . . .
O3 O 0.59279(4) 0.45549(17) 0.48866(7) 0.0357(3) Uani 1 1 d . . . . .
O4 O 0.60315(4) 0.63667(16) 0.22275(7) 0.0371(3) Uani 1 1 d . . . . .
O5 O 0.64665(4) 0.43582(19) 0.19681(7) 0.0410(3) Uani 1 1 d . . . . .
O1W O 0.64012(4) 0.22387(17) 0.61749(7) 0.0365(3) Uani 1 1 d D . . . .
H1A H 0.6222(6) 0.151(3) 0.5878(11) 0.055 Uiso 1 1 d D U . . .
H1B H 0.6286(7) 0.246(3) 0.6545(9) 0.055 Uiso 1 1 d D U . . .
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
_geom_angle_publ_flag
O1 Cd1 O5 83.56(5) . 6_566 ?
O1 Cd1 O3 78.21(5) . . ?
O5 Cd1 O3 122.21(5) 6_566 . ?
O1 Cd1 O1W 146.06(5) . . ?
O5 Cd1 O1W 81.03(5) 6_566 . ?
O3 Cd1 O1W 84.78(5) . . ?
O1 Cd1 N3 96.43(5) . . ?
O5 Cd1 N3 82.43(5) 6_566 . ?
O3 Cd1 N3 153.34(5) . . ?
O1W Cd1 N3 111.17(5) . . ?
O1 Cd1 N2 107.83(5) . . ?
O5 Cd1 N2 151.56(5) 6_566 . ?
O3 Cd1 N2 86.02(5) . . ?
O1W Cd1 N2 99.94(5) . . ?
N3 Cd1 N2 70.64(5) . . ?
O2 C1 O1 123.55(17) . . ?
O2 C1 C2 116.36(16) . . ?
O1 C1 C2 120.09(15) . . ?
C3 C2 C6 118.91(15) . . ?
C3 C2 C1 118.03(15) . . ?
C6 C2 C1 123.03(14) . . ?
C2 C3 C4 122.97(17) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
C5 C4 C3 117.84(17) . . ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 121.1 . . ?
C4 C5 N1 121.20(17) . . ?
C4 C5 H5 119.4 . . ?
N1 C5 H5 119.4 . . ?
O3 C6 N1 116.46(15) . . ?
O3 C6 C2 127.82(15) . . ?
N1 C6 C2 115.73(14) . . ?
N1 C7 C8 114.54(14) . . ?
N1 C7 H7A 108.6 . . ?
C8 C7 H7A 108.6 . . ?
N1 C7 H7B 108.6 . . ?
C8 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
C13 C8 C9 118.38(16) . . ?
C13 C8 C7 124.53(15) . . ?
C9 C8 C7 117.07(15) . . ?
C10 C9 C8 121.08(18) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 120.12(19) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C12 119.74(18) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C13 119.75(16) . . ?
C11 C12 C14 119.40(15) . . ?
C13 C12 C14 120.84(15) . . ?
C8 C13 C12 120.85(15) . . ?
C8 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
O4 C14 O5 124.71(17) . . ?
O4 C14 C12 118.82(15) . . ?
O5 C14 C12 116.47(15) . . ?
N2 C15 C16 122.82(17) . . ?
N2 C15 H15 118.6 . . ?
C16 C15 H15 118.6 . . ?
C17 C16 C15 118.91(18) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C16 C17 C18 120.09(17) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 117.32(18) . . ?
C17 C18 C20 122.96(18) . . ?
C19 C18 C20 119.72(18) . . ?
N2 C19 C18 122.23(16) . . ?
N2 C19 C23 118.62(15) . . ?
C18 C19 C23 119.15(16) . . ?
C21 C20 C18 120.90(18) . . ?
C21 C20 H20 119.5 . . ?
C18 C20 H20 119.5 . . ?
C20 C21 C22 121.31(18) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C24 C22 C23 117.36(17) . . ?
C24 C22 C21 123.30(17) . . ?
C23 C22 C21 119.33(17) . . ?
N3 C23 C22 122.42(16) . . ?
N3 C23 C19 118.01(15) . . ?
C22 C23 C19 119.57(16) . . ?
C25 C24 C22 119.69(18) . . ?
C25 C24 H24 120.2 . . ?
C22 C24 H24 120.2 . . ?
C24 C25 C26 119.35(18) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
N3 C26 C25 122.79(18) . . ?
N3 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
C5 N1 C6 123.34(15) . . ?
C5 N1 C7 118.90(15) . . ?
C6 N1 C7 117.76(14) . . ?
C15 N2 C19 118.63(15) . . ?
C15 N2 Cd1 125.18(12) . . ?
C19 N2 Cd1 116.12(11) . . ?
C26 N3 C23 118.37(15) . . ?
C26 N3 Cd1 125.08(12) . . ?
C23 N3 Cd1 116.51(11) . . ?
C1 O1 Cd1 137.32(11) . . ?
C6 O3 Cd1 130.04(11) . . ?
C14 O5 Cd1 124.80(11) . 6_565 ?
Cd1 O1W H1A 121.3(15) . . ?
Cd1 O1W H1B 100.6(16) . . ?
H1A O1W H1B 106(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.2210(13) . ?
Cd1 O5 2.2748(12) 6_566 ?
Cd1 O3 2.2818(12) . ?
Cd1 O1W 2.3096(13) . ?
Cd1 N3 2.3579(14) . ?
Cd1 N2 2.3582(14) . ?
C1 O2 1.241(2) . ?
C1 O1 1.247(2) . ?
C1 C2 1.519(2) . ?
C2 C3 1.369(2) . ?
C2 C6 1.440(2) . ?
C3 C4 1.393(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.354(3) . ?
C4 H4 0.9300 . ?
C5 N1 1.357(2) . ?
C5 H5 0.9300 . ?
C6 O3 1.247(2) . ?
C6 N1 1.395(2) . ?
C7 N1 1.470(2) . ?
C7 C8 1.511(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C13 1.385(2) . ?
C8 C9 1.394(3) . ?
C9 C10 1.379(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.384(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.386(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.395(2) . ?
C12 C14 1.512(2) . ?
C13 H13 0.9300 . ?
C14 O4 1.246(2) . ?
C14 O5 1.262(2) . ?
C15 N2 1.321(2) . ?
C15 C16 1.403(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.359(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.403(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.409(2) . ?
C18 C20 1.433(3) . ?
C19 N2 1.355(2) . ?
C19 C23 1.441(2) . ?
C20 C21 1.342(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.434(3) . ?
C21 H21 0.9300 . ?
C22 C24 1.401(3) . ?
C22 C23 1.408(2) . ?
C23 N3 1.354(2) . ?
C24 C25 1.363(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.392(3) . ?
C25 H25 0.9300 . ?
C26 N3 1.326(2) . ?
C26 H26 0.9300 . ?
O1W H1A 0.897(10) . ?
O1W H1B 0.892(10) . ?
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
_geom_hbond_publ_flag
C5 H5 O4 0.93 2.65 3.269(2) 124.9 2_655 yes
C7 H7B O2 0.97 2.49 3.438(2) 165.4 1_545 yes
C15 H15 O3 0.93 2.63 3.213(2) 121.4 . yes
C26 H26 O5 0.93 2.45 3.064(2) 123.3 6_566 yes
O1W H1A O2 0.897(10) 1.855(10) 2.749(2) 174(2) 1_545 yes
O1W H1B O4 0.892(10) 1.925(12) 2.7892(18) 163(2) 6_566 yes
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
_geom_torsion_publ_flag
O2 C1 C2 C3 -2.2(2) . . . . ?
O1 C1 C2 C3 178.57(16) . . . . ?
O2 C1 C2 C6 175.63(18) . . . . ?
O1 C1 C2 C6 -3.6(2) . . . . ?
C6 C2 C3 C4 -0.9(3) . . . . ?
C1 C2 C3 C4 177.04(16) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C3 C4 C5 N1 1.3(3) . . . . ?
C3 C2 C6 O3 -179.03(17) . . . . ?
C1 C2 C6 O3 3.1(3) . . . . ?
C3 C2 C6 N1 1.3(2) . . . . ?
C1 C2 C6 N1 -176.56(14) . . . . ?
N1 C7 C8 C13 3.6(2) . . . . ?
N1 C7 C8 C9 -177.62(17) . . . . ?
C13 C8 C9 C10 1.5(3) . . . . ?
C7 C8 C9 C10 -177.4(2) . . . . ?
C8 C9 C10 C11 0.8(4) . . . . ?
C9 C10 C11 C12 -1.8(4) . . . . ?
C10 C11 C12 C13 0.4(3) . . . . ?
C10 C11 C12 C14 -179.4(2) . . . . ?
C9 C8 C13 C12 -2.9(3) . . . . ?
C7 C8 C13 C12 175.88(15) . . . . ?
C11 C12 C13 C8 2.0(2) . . . . ?
C14 C12 C13 C8 -178.23(15) . . . . ?
C11 C12 C14 O4 158.72(17) . . . . ?
C13 C12 C14 O4 -21.0(2) . . . . ?
C11 C12 C14 O5 -21.6(2) . . . . ?
C13 C12 C14 O5 158.68(16) . . . . ?
N2 C15 C16 C17 0.1(3) . . . . ?
C15 C16 C17 C18 0.0(3) . . . . ?
C16 C17 C18 C19 -0.1(3) . . . . ?
C16 C17 C18 C20 179.90(19) . . . . ?
C17 C18 C19 N2 0.0(3) . . . . ?
C20 C18 C19 N2 -179.96(16) . . . . ?
C17 C18 C19 C23 179.62(16) . . . . ?
C20 C18 C19 C23 -0.4(2) . . . . ?
C17 C18 C20 C21 -179.2(2) . . . . ?
C19 C18 C20 C21 0.7(3) . . . . ?
C18 C20 C21 C22 -0.1(3) . . . . ?
C20 C21 C22 C24 179.8(2) . . . . ?
C20 C21 C22 C23 -1.0(3) . . . . ?
C24 C22 C23 N3 0.7(3) . . . . ?
C21 C22 C23 N3 -178.58(17) . . . . ?
C24 C22 C23 C19 -179.42(17) . . . . ?
C21 C22 C23 C19 1.3(3) . . . . ?
N2 C19 C23 N3 -1.2(2) . . . . ?
C18 C19 C23 N3 179.23(15) . . . . ?
N2 C19 C23 C22 178.94(16) . . . . ?
C18 C19 C23 C22 -0.7(2) . . . . ?
C23 C22 C24 C25 -1.0(3) . . . . ?
C21 C22 C24 C25 178.2(2) . . . . ?
C22 C24 C25 C26 0.2(4) . . . . ?
C24 C25 C26 N3 1.2(4) . . . . ?
C4 C5 N1 C6 -0.9(3) . . . . ?
C4 C5 N1 C7 178.45(17) . . . . ?
O3 C6 N1 C5 179.86(16) . . . . ?
C2 C6 N1 C5 -0.4(2) . . . . ?
O3 C6 N1 C7 0.5(2) . . . . ?
C2 C6 N1 C7 -179.79(13) . . . . ?
C8 C7 N1 C5 98.22(18) . . . . ?
C8 C7 N1 C6 -82.38(18) . . . . ?
C16 C15 N2 C19 -0.2(3) . . . . ?
C16 C15 N2 Cd1 176.82(14) . . . . ?
C18 C19 N2 C15 0.1(2) . . . . ?
C23 C19 N2 C15 -179.51(16) . . . . ?
C18 C19 N2 Cd1 -177.16(12) . . . . ?
C23 C19 N2 Cd1 3.24(19) . . . . ?
C25 C26 N3 C23 -1.5(3) . . . . ?
C25 C26 N3 Cd1 -179.09(17) . . . . ?
C22 C23 N3 C26 0.6(3) . . . . ?
C19 C23 N3 C26 -179.33(17) . . . . ?
C22 C23 N3 Cd1 178.36(13) . . . . ?
C19 C23 N3 Cd1 -1.5(2) . . . . ?
O2 C1 O1 Cd1 167.45(16) . . . . ?
C2 C1 O1 Cd1 -13.4(3) . . . . ?
N1 C6 O3 Cd1 -167.89(11) . . . . ?
C2 C6 O3 Cd1 12.4(3) . . . . ?
O4 C14 O5 Cd1 -53.1(2) . . . 6_565 ?
C12 C14 O5 Cd1 127.23(13) . . . 6_565 ?
