#------------------------------------------------------------------------------
#$Date: 2020-10-23 07:34:41 +0300 (Fri, 23 Oct 2020) $
#$Revision: 258572 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/22/2022264.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2022264
loop_
_publ_author_name
'Zhao, Fang-Hua'
'Li, Shi-Yao'
'Guo, Wen-Yu'
'Zhao, Zi-Hao'
'Guo, Xiao-Wen'
'Li, Yu-Shuo'
'Fan, Sheng-Qing'
'Li, Zhong-Lin'
_publ_section_title
;
 Two new CdII MOFs of 1,4-bis(1H-benzimidazol-1-yl)butane and
 flexible dicarboxylate ligands: luminescence sensing towards Fe³⁺
;
_journal_coeditor_code           SK3754
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229620013698
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Cd2 (C10 H16 O4)2 (C18 H18 N4) (H2 O)2]'
_chemical_formula_moiety         'C19 H27 Cd N2 O5'
_chemical_formula_sum            'C19 H27 Cd N2 O5'
_chemical_formula_weight         475.82
_chemical_name_systematic
Poly[diaqua[μ₂-1,4-bis(1H-benzimidazol-1-yl)butane](μ₄-decanedioato)(\₂-decanedioato)dicadmium(II)]
_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   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                105.466(4)
_cell_angle_beta                 92.700(4)
_cell_angle_gamma                103.416(4)
_cell_formula_units_Z            2
_cell_length_a                   8.2423(6)
_cell_length_b                   10.6568(7)
_cell_length_c                   12.4175(10)
_cell_measurement_reflns_used    5152
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.56
_cell_volume                     1015.60(13)
_computing_cell_refinement
;
SMART (Bruker, 2016)
;
_computing_data_collection
;
SMART (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
SHELXTL (Bruker, 2016)
;
_computing_publication_material
;
SHELXTL (Bruker, 2016)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18316
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.458
_diffrn_reflns_theta_min         2.558
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.106
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS2016; Krause et al.,  2015)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_description       block
_exptl_crystal_F_000             486
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.889
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4169
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0363P)²+0.7832P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0879
_reflns_number_gt                3342
_reflns_number_total             4169
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            sk3754sup1.cif
_cod_data_source_block           2
_cod_database_code               2022264
_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   0.809
_shelx_estimated_absorpt_t_max   0.826
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.8417(5) 0.4736(4) 0.2504(3) 0.0385(9) Uani d 1 . .
C C2 0.9191(6) 0.5090(4) 0.1515(4) 0.0443(10) Uani d 1 . .
H H2A 0.879596 0.431397 0.083426 0.053 Uiso calc 1 . .
H H2B 1.042736 0.526777 0.165419 0.053 Uiso calc 1 . .
C C3 0.8743(6) 0.6327(4) 0.1304(4) 0.0466(11) Uani d 1 . .
H H3A 0.924736 0.649881 0.063198 0.056 Uiso calc 1 . .
H H3B 0.924221 0.712055 0.195450 0.056 Uiso calc 1 . .
C C4 0.6844(6) 0.6172(4) 0.1122(4) 0.0454(10) Uani d 1 . .
H H4A 0.636049 0.607320 0.181853 0.055 Uiso calc 1 . .
H H4B 0.665424 0.700796 0.099514 0.055 Uiso calc 1 . .
C C5 0.5908(5) 0.4992(4) 0.0148(4) 0.0433(10) Uani d 1 . .
H H5A 0.590859 0.414648 0.033812 0.052 Uiso calc 1 . .
H H5B 0.651427 0.499289 -0.052124 0.052 Uiso calc 1 . .
C C6 1.0456(13) 1.0161(9) 0.9123(8) 0.068(3) Uani d 0.5 A 1
H H6A 1.054816 1.052523 0.849316 0.081 Uiso d 0.5 A 1
H H6B 1.141756 0.981325 0.919636 0.081 Uiso d 0.5 A 1
C C6' 0.9657(17) 0.8677(12) 0.9848(9) 0.090(4) Uani d 0.5 A 2
H H6'A 1.076846 0.856645 0.974953 0.107 Uiso d 0.5 A 2
H H6'B 0.896468 0.784845 0.991463 0.107 Uiso d 0.5 A 2
C C7 0.8913(7) 0.9034(6) 0.8875(5) 0.089(2) Uani d 1 . .
H H7A 0.792816 0.941914 0.889350 0.107 Uiso calc 1 A 1
H H7B 0.888719 0.860010 0.948912 0.107 Uiso calc 1 A 1
C C8 0.8707(5) 0.7930(4) 0.7746(4) 0.0515(12) Uani d 1 . .
H H8A 0.973370 0.759731 0.766980 0.062 Uiso calc 1 . .
H H8B 0.854490 0.830984 0.711491 0.062 Uiso calc 1 . .
C C9 0.7170(5) 0.6748(4) 0.7698(3) 0.0411(10) Uani d 1 . .
H H9A 0.740506 0.629645 0.826662 0.049 Uiso calc 1 . .
H H9B 0.618226 0.710848 0.788788 0.049 Uiso calc 1 . .
C C10 0.6758(5) 0.5717(4) 0.6536(3) 0.0326(8) Uani d 1 . .
C C11 0.4160(5) 0.1987(4) 0.5009(3) 0.0337(8) Uani d 1 . .
H H11 0.417141 0.267848 0.567750 0.040 Uiso calc 1 . .
C C12 0.5198(5) 0.0570(4) 0.2307(3) 0.0395(9) Uani d 1 . .
H H12 0.591991 0.120417 0.201795 0.047 Uiso calc 1 . .
C C13 0.4632(6) -0.0771(4) 0.1699(4) 0.0458(10) Uani d 1 . .
H H13 0.498169 -0.106466 0.097671 0.055 Uiso calc 1 . .
C C14 0.3552(6) -0.1712(4) 0.2119(4) 0.0481(11) Uani d 1 . .
H H14 0.319269 -0.262354 0.167194 0.058 Uiso calc 1 . .
C C15 0.3002(5) -0.1352(4) 0.3157(4) 0.0425(10) Uani d 1 . .
H H15 0.227508 -0.198992 0.343918 0.051 Uiso calc 1 . .
C C16 0.3570(5) 0.0008(4) 0.3780(3) 0.0349(9) Uani d 1 . .
C C17 0.2283(5) 0.0195(4) 0.5636(3) 0.0354(9) Uani d 1 . .
H H17A 0.285256 0.066227 0.640697 0.042 Uiso calc 1 . .
H H17B 0.221363 -0.077654 0.549169 0.042 Uiso calc 1 . .
C C18 0.0517(5) 0.0391(4) 0.5566(3) 0.0356(9) Uani d 1 . .
H H18A 0.058789 0.136141 0.569789 0.043 Uiso calc 1 . .
H H18B -0.006682 0.009913 0.617028 0.043 Uiso calc 1 . .
C C19 0.4652(5) 0.0947(4) 0.3372(3) 0.0337(9) Uani d 1 . .
Cd Cd1 0.68696(4) 0.41465(3) 0.42432(2) 0.03288(10) Uani d 1 . .
N N1 0.5000(4) 0.2202(3) 0.4173(3) 0.0320(7) Uani d 1 . .
N N2 0.3285(4) 0.0704(3) 0.4836(3) 0.0335(7) Uani d 1 . .
O O1 0.7493(4) 0.3591(3) 0.2384(2) 0.0442(7) Uani d 1 . .
O O2 0.8704(3) 0.5644(3) 0.3440(2) 0.0411(7) Uani d 1 . .
O O3 0.7919(3) 0.5632(3) 0.5919(2) 0.0432(7) Uani d 1 . .
O O4 0.5306(3) 0.4966(2) 0.6247(2) 0.0343(6) Uani d 1 . .
O O5 0.9047(3) 0.3173(2) 0.4667(2) 0.0360(6) Uani d 1 . .
H H5C 0.972239 0.333839 0.425460 0.054 Uiso d 1 . .
H H5D 0.949200 0.347279 0.526240 0.054 Uiso d 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 C1 O2 . . 121.9(4) ?
O1 C1 C2 . . 120.1(4) ?
O2 C1 C2 . . 118.0(4) ?
O1 C1 Cd1 . . 59.8(2) ?
O2 C1 Cd1 . . 62.1(2) ?
C2 C1 Cd1 . . 176.7(3) ?
C1 C2 C3 . . 112.0(3) ?
C1 C2 H2A . . 109.2 ?
C3 C2 H2A . . 109.2 ?
C1 C2 H2B . . 109.2 ?
C3 C2 H2B . . 109.2 ?
H2A C2 H2B . . 107.9 ?
C2 C3 C4 . . 113.3(4) ?
C2 C3 H3A . . 108.9 ?
C4 C3 H3A . . 108.9 ?
C2 C3 H3B . . 108.9 ?
C4 C3 H3B . . 108.9 ?
H3A C3 H3B . . 107.7 ?
C5 C4 C3 . . 114.8(4) ?
C5 C4 H4A . . 108.6 ?
C3 C4 H4A . . 108.6 ?
C5 C4 H4B . . 108.6 ?
C3 C4 H4B . . 108.6 ?
H4A C4 H4B . . 107.5 ?
C4 C5 C5 . 2_665 113.6(4) ?
C4 C5 H5A . . 108.8 ?
C5 C5 H5A 2_665 . 108.8 ?
C4 C5 H5B . . 108.8 ?
C5 C5 H5B 2_665 . 108.8 ?
H5A C5 H5B . . 107.7 ?
C7 C6 H6A . . 108.5 ?
C7 C6 H6B . . 109.0 ?
H6A C6 H6B . . 107.5 ?
C7 C6' H6'A . . 111.7 ?
C7 C6' H6'B . . 109.6 ?
H6'A C6' H6'B . . 108.3 ?
C6 C7 C8 . . 116.8(6) ?
C6' C7 C8 . . 113.1(6) ?
C6 C7 H7A . . 108.1 ?
C8 C7 H7A . . 108.1 ?
C6 C7 H7B . . 108.1 ?
C8 C7 H7B . . 108.1 ?
H7A C7 H7B . . 107.3 ?
C7 C8 C9 . . 109.8(4) ?
C7 C8 H8A . . 109.7 ?
C9 C8 H8A . . 109.7 ?
C7 C8 H8B . . 109.7 ?
C9 C8 H8B . . 109.7 ?
H8A C8 H8B . . 108.2 ?
C10 C9 C8 . . 112.0(3) ?
C10 C9 H9A . . 109.2 ?
C8 C9 H9A . . 109.2 ?
C10 C9 H9B . . 109.2 ?
C8 C9 H9B . . 109.2 ?
H9A C9 H9B . . 107.9 ?
O4 C10 O3 . . 122.5(3) ?
O4 C10 C9 . . 119.2(3) ?
O3 C10 C9 . . 118.3(3) ?
N1 C11 N2 . . 114.2(3) ?
N1 C11 H11 . . 122.9 ?
N2 C11 H11 . . 122.9 ?
C13 C12 C19 . . 116.6(4) ?
C13 C12 H12 . . 121.7 ?
C19 C12 H12 . . 121.7 ?
C12 C13 C14 . . 121.9(4) ?
C12 C13 H13 . . 119.0 ?
C14 C13 H13 . . 119.0 ?
C15 C14 C13 . . 121.9(4) ?
C15 C14 H14 . . 119.1 ?
C13 C14 H14 . . 119.1 ?
C14 C15 C16 . . 116.6(4) ?
C14 C15 H15 . . 121.7 ?
C16 C15 H15 . . 121.7 ?
N2 C16 C19 . . 106.2(3) ?
N2 C16 C15 . . 132.0(4) ?
C19 C16 C15 . . 121.8(4) ?
N2 C17 C18 . . 112.8(3) ?
N2 C17 H17A . . 109.0 ?
C18 C17 H17A . . 109.0 ?
N2 C17 H17B . . 109.0 ?
C18 C17 H17B . . 109.0 ?
H17A C17 H17B . . 107.8 ?
C17 C18 C18 . 2_556 113.0(4) ?
C17 C18 H18A . . 109.0 ?
C18 C18 H18A 2_556 . 109.0 ?
C17 C18 H18B . . 109.0 ?
C18 C18 H18B 2_556 . 109.0 ?
H18A C18 H18B . . 107.8 ?
N1 C19 C16 . . 108.8(3) ?
N1 C19 C12 . . 130.1(4) ?
C16 C19 C12 . . 121.1(3) ?
O3 Cd1 N1 . . 119.26(11) ?
O3 Cd1 O1 . . 140.11(10) ?
N1 Cd1 O1 . . 98.54(10) ?
O3 Cd1 O4 . 2_666 100.10(10) ?
N1 Cd1 O4 . 2_666 90.38(10) ?
O1 Cd1 O4 . 2_666 91.36(10) ?
O3 Cd1 O5 . . 82.33(10) ?
N1 Cd1 O5 . . 88.47(10) ?
O1 Cd1 O5 . . 86.70(10) ?
O4 Cd1 O5 2_666 . 177.57(9) ?
O3 Cd1 O2 . . 86.68(10) ?
N1 Cd1 O2 . . 153.86(11) ?
O1 Cd1 O2 . . 55.46(9) ?
O4 Cd1 O2 2_666 . 87.87(9) ?
O5 Cd1 O2 . . 92.22(9) ?
O3 Cd1 C1 . . 114.03(12) ?
N1 Cd1 C1 . . 125.91(12) ?
O1 Cd1 C1 . . 27.45(11) ?
O4 Cd1 C1 2_666 . 89.05(11) ?
O5 Cd1 C1 . . 89.89(11) ?
O2 Cd1 C1 . . 28.02(10) ?
C11 N1 C19 . . 104.7(3) ?
C11 N1 Cd1 . . 124.4(2) ?
C19 N1 Cd1 . . 130.2(3) ?
C11 N2 C16 . . 106.1(3) ?
C11 N2 C17 . . 125.2(3) ?
C16 N2 C17 . . 128.7(3) ?
C1 O1 Cd1 . . 92.7(2) ?
C1 O2 Cd1 . . 89.9(2) ?
C10 O3 Cd1 . . 109.3(2) ?
C10 O4 Cd1 . 2_666 119.3(2) ?
Cd1 O5 H5C . . 104.5 ?
Cd1 O5 H5D . . 114.9 ?
H5C O5 H5D . . 106.9 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O1 . 1.247(5) ?
C1 O2 . 1.269(5) ?
C1 C2 . 1.505(6) ?
C1 Cd1 . 2.702(4) ?
C2 C3 . 1.532(6) ?
C2 H2A . 0.9900 ?
C2 H2B . 0.9900 ?
C3 C4 . 1.535(6) ?
C3 H3A . 0.9900 ?
C3 H3B . 0.9900 ?
C4 C5 . 1.513(6) ?
C4 H4A . 0.9900 ?
C4 H4B . 0.9900 ?
C5 C5 2_665 1.530(8) ?
C5 H5A . 0.9900 ?
C5 H5B . 0.9900 ?
C6 C7 . 1.487(8) ?
C6 H6A . 0.9600 ?
C6 H6B . 0.9600 ?
C6' C7 . 1.504(8) ?
C6' H6'A . 0.9600 ?
C6' H6'B . 0.9600 ?
C7 C8 . 1.544(6) ?
C7 H7A . 0.9900 ?
C7 H7B . 0.9900 ?
C8 C9 . 1.551(5) ?
C8 H8A . 0.9900 ?
C8 H8B . 0.9900 ?
C9 C10 . 1.530(5) ?
C9 H9A . 0.9900 ?
C9 H9B . 0.9900 ?
C10 O4 . 1.251(4) ?
C10 O3 . 1.258(4) ?
C11 N1 . 1.315(5) ?
C11 N2 . 1.344(5) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.382(5) ?
C12 C19 . 1.404(6) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.407(6) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.373(6) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.403(5) ?
C15 H15 . 0.9500 ?
C16 N2 . 1.384(5) ?
C16 C19 . 1.397(5) ?
C17 N2 . 1.456(5) ?
C17 C18 . 1.520(5) ?
C17 H17A . 0.9900 ?
C17 H17B . 0.9900 ?
C18 C18 2_556 1.527(7) ?
C18 H18A . 0.9900 ?
C18 H18B . 0.9900 ?
C19 N1 . 1.395(4) ?
Cd1 O3 . 2.241(3) ?
Cd1 N1 . 2.255(3) ?
Cd1 O1 . 2.338(3) ?
Cd1 O4 2_666 2.339(3) ?
Cd1 O5 . 2.374(3) ?
Cd1 O2 . 2.387(3) ?
O5 H5C . 0.7952 ?
O5 H5D . 0.7603 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O5 H5D O2 2_766 0.76 2.00 2.735(4) 161.7 yes
O5 H5C O3 2_766 0.80 2.05 2.756(4) 147.6 yes
C17 H17B O5 2_656 0.99 2.47 3.412(4) 157.9 yes
C12 H12 O1 . 0.95 2.48 3.308(5) 145.6 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 C1 C2 C3 . . . . 123.6(4) ?
O2 C1 C2 C3 . . . . -54.7(5) ?
C1 C2 C3 C4 . . . . -56.7(5) ?
C2 C3 C4 C5 . . . . -58.6(5) ?
C3 C4 C5 C5 . . . 2_665 -169.4(4) ?
C6 C7 C8 C9 . . . . 172.4(7) ?
C6' C7 C8 C9 . . . . 76.2(8) ?
C7 C8 C9 C10 . . . . 172.0(4) ?
C8 C9 C10 O4 . . . . -157.3(4) ?
C8 C9 C10 O3 . . . . 24.9(5) ?
C19 C12 C13 C14 . . . . 0.5(6) ?
C12 C13 C14 C15 . . . . -0.1(7) ?
C13 C14 C15 C16 . . . . 0.1(7) ?
C14 C15 C16 N2 . . . . -179.4(4) ?
C14 C15 C16 C19 . . . . -0.6(6) ?
N2 C17 C18 C18 . . . 2_556 63.5(5) ?
N2 C16 C19 N1 . . . . -0.6(4) ?
C15 C16 C19 N1 . . . . -179.7(3) ?
N2 C16 C19 C12 . . . . -179.9(3) ?
C15 C16 C19 C12 . . . . 1.0(6) ?
C13 C12 C19 N1 . . . . 179.9(4) ?
C13 C12 C19 C16 . . . . -0.9(6) ?
N2 C11 N1 C19 . . . . 0.0(4) ?
N2 C11 N1 Cd1 . . . . -171.6(2) ?
C16 C19 N1 C11 . . . . 0.4(4) ?
C12 C19 N1 C11 . . . . 179.6(4) ?
C16 C19 N1 Cd1 . . . . 171.3(3) ?
C12 C19 N1 Cd1 . . . . -9.5(6) ?
N1 C11 N2 C16 . . . . -0.3(5) ?
N1 C11 N2 C17 . . . . 178.6(3) ?
C19 C16 N2 C11 . . . . 0.5(4) ?
C15 C16 N2 C11 . . . . 179.5(4) ?
C19 C16 N2 C17 . . . . -178.3(4) ?
C15 C16 N2 C17 . . . . 0.7(7) ?
C18 C17 N2 C11 . . . . 84.9(4) ?
C18 C17 N2 C16 . . . . -96.4(4) ?
O2 C1 O1 Cd1 . . . . 2.1(4) ?
C2 C1 O1 Cd1 . . . . -176.1(3) ?
O1 C1 O2 Cd1 . . . . -2.1(4) ?
C2 C1 O2 Cd1 . . . . 176.2(3) ?
O4 C10 O3 Cd1 . . . . 6.3(5) ?
C9 C10 O3 Cd1 . . . . -176.0(3) ?
O3 C10 O4 Cd1 . . . 2_666 -108.0(4) ?
C9 C10 O4 Cd1 . . . 2_666 74.3(4) ?

_cod_database_fobs_code 2022264
