#------------------------------------------------------------------------------
#$Date: 2023-06-05 06:45:24 +0200 (Mon 05 de Jun de 2023) $
#$Revision: 284298 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/24/7062463.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_7062463
loop_
_publ_author_name
'Geng, Jun'
'Sun, Jiaxin'
'Lin, Hongyan'
'Wang, Xiuli'
_publ_section_title
;
 Metal-regulated d10 coordination polymers constructed from
 bis(pyridyl)-bis(amide) ligands with different spacers as high-efficiency
 fluorescence sensors for identifying chlortetracycline and furaltadone
;
_journal_issue                   20
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9701
_journal_page_last               9707
_journal_paper_doi               10.1039/D3NJ01538F
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C44 H26 Cd2 N4 O14, Cd H12 O6'
_chemical_formula_sum            'C44 H38 Cd3 N4 O20'
_chemical_formula_weight         1279.98
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-01-18
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_audit_update_record
;
2023-02-09 deposited with the CCDC.	2023-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.1390(10)
_cell_angle_beta                 104.7720(10)
_cell_angle_gamma                117.6230(10)
_cell_formula_units_Z            1
_cell_length_a                   10.1601(6)
_cell_length_b                   10.4066(6)
_cell_length_c                   11.9731(7)
_cell_measurement_reflns_used    2617
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      50.000
_cell_measurement_theta_min      1.953
_cell_volume                     1073.77(11)
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_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            7939
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.275
_diffrn_reflns_theta_min         1.777
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.564
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.979
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             634
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         5275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0309P)²+0.8227P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0737
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4263
_reflns_number_total             5275
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj01538f2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7062462--7062464.cif.'
_cod_database_code               7062463
_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_max   0.745
_shelx_estimated_absorpt_t_min   0.705
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Rotating group:
 O2W(H2WA), O1W(H1WA), O3W(H3WA,H3WB)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C2(H2A), C9(H9), C10(H10), C13(H13), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_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 0.39073(3) 0.12078(2) 0.86007(2) 0.01998(7) Uani 1 1 d . . . . .
Cd2 Cd 0.000000 0.500000 0.000000 0.02513(9) Uani 1 2 d S . P . .
O3 O -0.1570(2) 0.0468(2) 1.1340(2) 0.0244(5) Uani 1 1 d . . . . .
O2 O 0.6561(3) 0.4183(2) 1.1805(2) 0.0265(5) Uani 1 1 d . . . . .
O4 O -0.1342(3) -0.1533(2) 1.1493(2) 0.0294(6) Uani 1 1 d . . . . .
O2W O 0.2123(3) 0.5758(3) 0.1565(3) 0.0335(6) Uani 1 1 d . . . . .
H2WA H 0.270980 0.669778 0.163314 0.050 Uiso 1 1 d R U . . .
O7 O 0.2279(3) 0.5078(3) 0.3761(2) 0.0360(6) Uani 1 1 d . . . . .
O1 O 0.5481(3) 0.3034(3) 1.0001(2) 0.0378(7) Uani 1 1 d . . . . .
O1W O -0.0966(3) 0.6055(3) 0.1025(3) 0.0361(7) Uani 1 1 d . . . . .
H1WA H -0.094525 0.681072 0.072776 0.054 Uiso 1 1 d R U . . .
N1 N 0.3801(3) 0.2166(3) 0.6887(2) 0.0226(6) Uani 1 1 d . . . . .
N2 N 0.2821(3) 0.4928(3) 0.5690(2) 0.0245(6) Uani 1 1 d . . . . .
H2 H 0.289108 0.530798 0.635511 0.029 Uiso 1 1 calc R U . . .
O3W O 0.1479(3) 0.6977(3) -0.0750(3) 0.0394(7) Uani 1 1 d . . . . .
H3WA H 0.246650 0.729370 -0.040703 0.059 Uiso 1 1 d R U . . .
H3WB H 0.134758 0.772099 -0.058260 0.059 Uiso 1 1 d R U . . .
O6 O 0.3812(3) -0.1189(3) 1.1716(3) 0.0503(8) Uani 1 1 d . . . . .
C1 C 0.0908(3) 0.0699(3) 1.1475(3) 0.0185(6) Uani 1 1 d . . . . .
C2 C 0.1840(3) 0.0046(3) 1.1526(3) 0.0188(6) Uani 1 1 d . . . . .
H2A H 0.144944 -0.093934 1.161555 0.023 Uiso 1 1 calc R U . . .
C3 C 0.3340(3) 0.0831(3) 1.1446(3) 0.0175(6) Uani 1 1 d . . . . .
O5 O 0.5574(4) 0.0729(3) 1.1321(4) 0.0843(15) Uani 1 1 d . . . . .
C4 C -0.0761(3) -0.0195(3) 1.1438(3) 0.0197(6) Uani 1 1 d . . . . .
C5 C 0.4300(4) 0.0074(4) 1.1493(3) 0.0234(7) Uani 1 1 d . . . . .
C6 C 0.2322(4) 0.5467(4) 0.4742(3) 0.0247(7) Uani 1 1 d . . . . .
C7 C 0.0714(4) 0.8558(3) 0.5201(3) 0.0223(7) Uani 1 1 d . . . . .
C8 C 0.3239(4) 0.3810(3) 0.5704(3) 0.0222(7) Uani 1 1 d . . . . .
C9 C 0.1549(4) 0.2202(4) 1.1442(3) 0.0249(7) Uani 1 1 d . . . . .
H9 H 0.096983 0.267019 1.147908 0.030 Uiso 1 1 calc R U . . .
C10 C 0.0146(4) 0.9585(4) 0.5377(3) 0.0248(7) Uani 1 1 d . . . . .
H10 H -0.002831 0.966025 0.609402 0.030 Uiso 1 1 calc R U . . .
C11 C 0.3927(3) 0.2315(3) 1.1304(3) 0.0191(6) Uani 1 1 d . . . . .
C12 C 0.1817(4) 0.6567(3) 0.4950(3) 0.0230(7) Uani 1 1 d . . . . .
C13 C 0.3938(4) 0.2183(4) 0.4937(3) 0.0295(8) Uani 1 1 d . . . . .
H13 H 0.412614 0.180139 0.432851 0.035 Uiso 1 1 calc R U . . .
C14 C 0.5446(4) 0.3229(3) 1.1031(3) 0.0219(7) Uani 1 1 d . . . . .
C15 C 0.3504(4) 0.3262(4) 0.4771(3) 0.0284(8) Uani 1 1 d . . . . .
H15 H 0.339327 0.361129 0.405787 0.034 Uiso 1 1 calc R U . . .
C16 C 0.3382(4) 0.3216(4) 0.6738(3) 0.0231(7) Uani 1 1 d . . . . .
H16 H 0.317815 0.356137 0.735555 0.028 Uiso 1 1 calc R U . . .
C17 C 0.4095(4) 0.1668(4) 0.5991(3) 0.0267(7) Uani 1 1 d . . . . .
H17 H 0.441250 0.095826 0.608817 0.032 Uiso 1 1 calc R U . . .
C18 C 0.3042(4) 0.3002(4) 1.1355(3) 0.0261(7) Uani 1 1 d . . . . .
H18 H 0.345821 0.400370 1.132973 0.031 Uiso 1 1 calc R U . . .
C19 C 0.1072(5) 0.7853(4) 0.6113(3) 0.0333(9) Uani 1 1 d . . . . .
H19 H 0.093834 0.803618 0.682547 0.040 Uiso 1 1 calc R U . . .
C20 C 0.1623(5) 0.6886(4) 0.5999(3) 0.0351(9) Uani 1 1 d . . . . .
H20 H 0.186721 0.644378 0.663513 0.042 Uiso 1 1 calc R U . . .
C21 C 0.0906(5) 0.8235(5) 0.4155(3) 0.0434(11) Uani 1 1 d . . . . .
H21 H 0.066873 0.868289 0.352094 0.052 Uiso 1 1 calc R U . . .
C22 C 0.1446(6) 0.7257(5) 0.4032(4) 0.0458(11) Uani 1 1 d . . . . .
H22 H 0.156061 0.706050 0.331519 0.055 Uiso 1 1 calc R U . . .
H2WB H 0.218(4) 0.561(4) 0.221(4) 0.029(12) Uiso 1 1 d . . . . .
H1WB H -0.167(6) 0.544(6) 0.121(5) 0.066(17) Uiso 1 1 d . . . . .
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
O3 Cd1 O4 51.17(7) 2_557 2_557 ?
O3 Cd1 N1 111.61(9) 2_557 . ?
O3 Cd1 O6 136.03(9) 2_557 2_657 ?
O3 Cd1 O5 84.11(9) 2_557 2_657 ?
O1 Cd1 O3 122.59(9) . 2_557 ?
O1 Cd1 O4 94.84(9) . 2_557 ?
O1 Cd1 N1 107.16(10) . . ?
O1 Cd1 O6 88.17(11) . 2_657 ?
O1 Cd1 O5 114.11(14) . 2_657 ?
N1 Cd1 O4 83.57(9) . 2_557 ?
N1 Cd1 O6 83.44(10) . 2_657 ?
N1 Cd1 O5 116.34(14) . 2_657 ?
O6 Cd1 O4 166.98(9) 2_657 2_557 ?
O5 Cd1 O4 135.24(9) 2_657 2_557 ?
O5 Cd1 O6 53.10(9) 2_657 2_657 ?
O2W Cd2 O2W 180.0 . 2_565 ?
O2W Cd2 O1W 91.06(11) . 2_565 ?
O2W Cd2 O1W 88.94(11) . . ?
O2W Cd2 O1W 88.94(11) 2_565 2_565 ?
O2W Cd2 O1W 91.06(11) 2_565 . ?
O1W Cd2 O1W 180.0 . 2_565 ?
O3W Cd2 O2W 93.82(10) . 2_565 ?
O3W Cd2 O2W 86.18(10) . . ?
O3W Cd2 O2W 86.18(10) 2_565 2_565 ?
O3W Cd2 O2W 93.82(10) 2_565 . ?
O3W Cd2 O1W 80.65(10) . 2_565 ?
O3W Cd2 O1W 80.65(10) 2_565 . ?
O3W Cd2 O1W 99.35(10) 2_565 2_565 ?
O3W Cd2 O1W 99.35(10) . . ?
O3W Cd2 O3W 180.0 2_565 . ?
C4 O3 Cd1 105.90(19) . 2_557 ?
C4 O4 Cd1 81.56(18) . 2_557 ?
Cd2 O2W H2WA 110.2 . . ?
Cd2 O2W H2WB 129(3) . . ?
H2WA O2W H2WB 103.2 . . ?
C14 O1 Cd1 130.3(2) . . ?
Cd2 O1W H1WA 109.5 . . ?
Cd2 O1W H1WB 110(4) . . ?
H1WA O1W H1WB 125.9 . . ?
C16 N1 Cd1 120.0(2) . . ?
C16 N1 C17 118.3(3) . . ?
C17 N1 Cd1 121.7(2) . . ?
C6 N2 H2 116.5 . . ?
C6 N2 C8 127.0(3) . . ?
C8 N2 H2 116.5 . . ?
Cd2 O3W H3WA 110.7 . . ?
Cd2 O3W H3WB 110.5 . . ?
H3WA O3W H3WB 103.2 . . ?
C5 O6 Cd1 89.5(2) . 2_657 ?
C2 C1 C4 120.8(3) . . ?
C2 C1 C9 118.7(3) . . ?
C9 C1 C4 120.4(3) . . ?
C1 C2 H2A 119.3 . . ?
C3 C2 C1 121.4(3) . . ?
C3 C2 H2A 119.3 . . ?
C2 C3 C5 119.5(3) . . ?
C2 C3 C11 119.3(3) . . ?
C11 C3 C5 121.2(3) . . ?
C5 O5 Cd1 96.6(2) . 2_657 ?
O3 C4 C1 117.5(3) . . ?
O4 C4 O3 121.3(3) . . ?
O4 C4 C1 121.2(3) . . ?
O6 C5 Cd1 63.77(18) . 2_657 ?
O6 C5 C3 119.9(3) . . ?
C3 C5 Cd1 174.9(2) . 2_657 ?
O5 C5 Cd1 56.91(18) . 2_657 ?
O5 C5 O6 120.5(3) . . ?
O5 C5 C3 119.6(3) . . ?
O7 C6 N2 122.0(3) . . ?
O7 C6 C12 121.3(3) . . ?
N2 C6 C12 116.6(3) . . ?
C19 C7 C10 119.6(3) . . ?
C21 C7 C10 123.4(3) . . ?
C21 C7 C19 117.0(3) . . ?
C15 C8 N2 125.3(3) . . ?
C16 C8 N2 116.4(3) . . ?
C16 C8 C15 118.3(3) . . ?
C1 C9 H9 119.8 . . ?
C18 C9 C1 120.4(3) . . ?
C18 C9 H9 119.8 . . ?
C7 C10 H10 116.5 . . ?
C10 C10 C7 127.0(4) 2_576 . ?
C10 C10 H10 116.5 2_576 . ?
C3 C11 C14 124.3(3) . . ?
C18 C11 C3 119.2(3) . . ?
C18 C11 C14 116.5(3) . . ?
C20 C12 C6 123.7(3) . . ?
C22 C12 C6 118.8(3) . . ?
C22 C12 C20 117.4(3) . . ?
C15 C13 H13 119.6 . . ?
C17 C13 H13 119.6 . . ?
C17 C13 C15 120.7(3) . . ?
O2 C14 O1 123.3(3) . . ?
O2 C14 C11 118.9(3) . . ?
O1 C14 C11 117.6(3) . . ?
C8 C15 H15 121.0 . . ?
C13 C15 C8 118.0(3) . . ?
C13 C15 H15 121.0 . . ?
N1 C16 C8 123.0(3) . . ?
N1 C16 H16 118.5 . . ?
C8 C16 H16 118.5 . . ?
N1 C17 C13 121.6(3) . . ?
N1 C17 H17 119.2 . . ?
C13 C17 H17 119.2 . . ?
C9 C18 C11 120.5(3) . . ?
C9 C18 H18 119.8 . . ?
C11 C18 H18 119.8 . . ?
C7 C19 H19 119.0 . . ?
C20 C19 C7 122.0(3) . . ?
C20 C19 H19 119.0 . . ?
C12 C20 H20 119.6 . . ?
C19 C20 C12 120.8(3) . . ?
C19 C20 H20 119.6 . . ?
C7 C21 H21 119.4 . . ?
C7 C21 C22 121.2(4) . . ?
C22 C21 H21 119.4 . . ?
C12 C22 C21 121.5(4) . . ?
C12 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
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 O3 2.221(2) 2_557 ?
Cd1 O4 2.755(2) 2_557 ?
Cd1 O1 2.186(2) . ?
Cd1 N1 2.284(3) . ?
Cd1 O6 2.451(3) 2_657 ?
Cd1 O5 2.304(3) 2_657 ?
Cd2 O2W 2.267(3) . ?
Cd2 O2W 2.267(3) 2_565 ?
Cd2 O1W 2.298(2) 2_565 ?
Cd2 O1W 2.298(2) . ?
Cd2 O3W 2.264(2) . ?
Cd2 O3W 2.264(2) 2_565 ?
O3 C4 1.281(4) . ?
O2 C14 1.243(4) . ?
O4 C4 1.245(4) . ?
O2W H2WA 0.8678 . ?
O2W H2WB 0.78(4) . ?
O7 C6 1.224(4) . ?
O1 C14 1.262(4) . ?
O1W H1WA 0.8581 . ?
O1W H1WB 0.79(5) . ?
N1 C16 1.341(4) . ?
N1 C17 1.347(4) . ?
N2 H2 0.8600 . ?
N2 C6 1.355(4) . ?
N2 C8 1.409(4) . ?
O3W H3WA 0.8759 . ?
O3W H3WB 0.8750 . ?
O6 C5 1.228(4) . ?
C1 C2 1.390(4) . ?
C1 C4 1.497(4) . ?
C1 C9 1.393(4) . ?
C2 H2A 0.9300 . ?
C2 C3 1.385(4) . ?
C3 C5 1.504(4) . ?
C3 C11 1.403(4) . ?
O5 C5 1.225(4) . ?
C6 C12 1.498(4) . ?
C7 C10 1.467(4) . ?
C7 C19 1.383(5) . ?
C7 C21 1.379(5) . ?
C8 C15 1.392(4) . ?
C8 C16 1.391(5) . ?
C9 H9 0.9300 . ?
C9 C18 1.384(4) . ?
C10 C10 1.325(7) 2_576 ?
C10 H10 0.9300 . ?
C11 C14 1.513(4) . ?
C11 C18 1.395(4) . ?
C12 C20 1.382(5) . ?
C12 C22 1.382(5) . ?
C13 H13 0.9300 . ?
C13 C15 1.382(5) . ?
C13 C17 1.372(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.380(5) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.384(5) . ?
C22 H22 0.9300 . ?
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
Cd1 O3 C4 O4 2.9(4) 2_557 . . . ?
Cd1 O3 C4 C1 -177.5(2) 2_557 . . . ?
Cd1 O4 C4 O3 -2.3(3) 2_557 . . . ?
Cd1 O4 C4 C1 178.1(3) 2_557 . . . ?
Cd1 O1 C14 O2 166.1(2) . . . . ?
Cd1 O1 C14 C11 -18.0(5) . . . . ?
Cd1 N1 C16 C8 -177.6(2) . . . . ?
Cd1 N1 C17 C13 175.9(3) . . . . ?
Cd1 O6 C5 C3 176.0(3) 2_657 . . . ?
Cd1 O6 C5 O5 -4.9(4) 2_657 . . . ?
Cd1 O5 C5 O6 5.2(5) 2_657 . . . ?
Cd1 O5 C5 C3 -175.6(3) 2_657 . . . ?
O7 C6 C12 C20 170.1(4) . . . . ?
O7 C6 C12 C22 -6.5(5) . . . . ?
N2 C6 C12 C20 -9.7(5) . . . . ?
N2 C6 C12 C22 173.6(4) . . . . ?
N2 C8 C15 C13 178.6(3) . . . . ?
N2 C8 C16 N1 -178.6(3) . . . . ?
C1 C2 C3 C5 -179.4(3) . . . . ?
C1 C2 C3 C11 -0.4(5) . . . . ?
C1 C9 C18 C11 -0.3(5) . . . . ?
C2 C1 C4 O3 -177.0(3) . . . . ?
C2 C1 C4 O4 2.6(5) . . . . ?
C2 C1 C9 C18 5.8(5) . . . . ?
C2 C3 C5 O6 -7.2(5) . . . . ?
C2 C3 C5 O5 173.7(4) . . . . ?
C2 C3 C11 C14 -170.7(3) . . . . ?
C2 C3 C11 C18 5.9(5) . . . . ?
C3 C11 C14 O2 -108.3(4) . . . . ?
C3 C11 C14 O1 75.7(4) . . . . ?
C3 C11 C18 C9 -5.6(5) . . . . ?
C4 C1 C2 C3 173.6(3) . . . . ?
C4 C1 C9 C18 -173.3(3) . . . . ?
C5 C3 C11 C14 8.3(5) . . . . ?
C5 C3 C11 C18 -175.1(3) . . . . ?
C6 N2 C8 C15 13.5(5) . . . . ?
C6 N2 C8 C16 -166.1(3) . . . . ?
C6 C12 C20 C19 -176.4(3) . . . . ?
C6 C12 C22 C21 177.1(4) . . . . ?
C7 C19 C20 C12 -1.0(6) . . . . ?
C7 C21 C22 C12 -0.2(7) . . . . ?
C8 N2 C6 O7 -5.0(6) . . . . ?
C8 N2 C6 C12 174.8(3) . . . . ?
C9 C1 C2 C3 -5.4(5) . . . . ?
C9 C1 C4 O3 2.0(5) . . . . ?
C9 C1 C4 O4 -178.4(3) . . . . ?
C10 C7 C19 C20 -179.4(4) . . . . ?
C10 C7 C21 C22 -180.0(4) . . . . ?
C11 C3 C5 O6 173.9(3) . . . . ?
C11 C3 C5 O5 -5.3(6) . . . . ?
C14 C11 C18 C9 171.3(3) . . . . ?
C15 C8 C16 N1 1.7(5) . . . . ?
C15 C13 C17 N1 1.5(5) . . . . ?
C16 N1 C17 C13 -1.6(5) . . . . ?
C16 C8 C15 C13 -1.7(5) . . . . ?
C17 N1 C16 C8 0.0(5) . . . . ?
C17 C13 C15 C8 0.2(5) . . . . ?
C18 C11 C14 O2 75.0(4) . . . . ?
C18 C11 C14 O1 -101.0(4) . . . . ?
C19 C7 C10 C10 175.1(5) . . . 2_576 ?
C19 C7 C21 C22 -0.5(6) . . . . ?
C20 C12 C22 C21 0.3(6) . . . . ?
C21 C7 C10 C10 -5.5(7) . . . 2_576 ?
C21 C7 C19 C20 1.0(6) . . . . ?
C22 C12 C20 C19 0.3(6) . . . . ?
