#------------------------------------------------------------------------------
#$Date: 2025-08-22 18:52:37 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301865 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/07/7220726.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_7220726
loop_
_publ_author_name
'Zhang, Li'
'Zheng, Jia-Dan'
'Chen, Yi-Ting'
'Zheng, Sheng-Run'
'Fan, Jun'
'Zhang, Wei-Guang'
_publ_section_title
;
 Syntheses, structures, and properties of nine d10or p-block coordination
 polymers based on a ligand containing both terpyridyl and sulfo groups
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              5538
_journal_paper_doi               10.1039/C5CE00767D
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C42 H48 N6 O22 S4 Zn'
_chemical_formula_weight         1182.47
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-28 deposited with the CCDC.
2015-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 130.848(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.103(3)
_cell_length_b                   19.932(3)
_cell_length_c                   15.101(2)
_cell_measurement_temperature    293(2)
_cell_volume                     5032.5(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0706
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14126
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.742
_exptl_absorpt_correction_T_max  0.8248
_exptl_absorpt_correction_T_min  0.7972
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.958
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         5622
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1685
_refine_ls_R_factor_gt           0.0890
_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)+(0.1422P)²+10.0511P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2462
_refine_ls_wR_factor_ref         0.3006
_reflns_number_gt                2478
_reflns_number_total             5622
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00767d2.cif
_cod_data_source_block           Zn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7220726--7220734.cif.
;
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               7220726
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_attached_hydrogens
Zn1 Zn 0.2500 0.7500 0.5000 0.0701(4) Uani 1 2 d S 0
C1 C -0.1683(4) 0.5121(4) -0.1190(6) 0.078(2) Uani 1 1 d . 0
H1A H -0.1389 0.5488 -0.0709 0.094 Uiso 1 1 calc R 0
C2 C -0.2423(6) 0.5210(5) -0.2256(8) 0.099(3) Uani 1 1 d . 0
H2A H -0.2631 0.5641 -0.2508 0.119 Uiso 1 1 calc R 0
C3 C -0.2574(5) 0.4079(5) -0.2627(7) 0.087(2) Uani 1 1 d . 0
H3A H -0.2884 0.3722 -0.3122 0.105 Uiso 1 1 calc R 0
C4 C -0.1826(5) 0.3961(4) -0.1570(7) 0.079(2) Uani 1 1 d . 0
H4A H -0.1628 0.3525 -0.1357 0.095 Uiso 1 1 calc R 0
C5 C -0.1373(4) 0.4482(4) -0.0830(6) 0.0660(17) Uani 1 1 d . 0
C6 C -0.0560(4) 0.4382(3) 0.0351(6) 0.0648(17) Uani 1 1 d . 0
C7 C -0.0232(4) 0.3744(3) 0.0751(6) 0.0692(18) Uani 1 1 d . 0
H7A H -0.0519 0.3373 0.0280 0.083 Uiso 1 1 calc R 0
C8 C 0.0511(4) 0.3657(4) 0.1833(7) 0.0733(19) Uani 1 1 d . 0
C9 C 0.0912(4) 0.4218(3) 0.2481(6) 0.0707(18) Uani 1 1 d . 0
H9 H 0.1421 0.4181 0.3213 0.085 Uiso 1 1 calc R 0
C10 C 0.0553(4) 0.4853(3) 0.2039(6) 0.0684(18) Uani 1 1 d . 0
C11 C 0.0979(4) 0.5474(3) 0.2741(6) 0.0647(17) Uani 1 1 d . 0
C12 C 0.1688(4) 0.5453(4) 0.3893(6) 0.077(2) Uani 1 1 d . 0
H12A H 0.1910 0.5041 0.4259 0.093 Uiso 1 1 calc R 0
C13 C 0.2064(5) 0.6034(4) 0.4495(7) 0.086(2) Uani 1 1 d . 0
H13A H 0.2526 0.6003 0.5278 0.104 Uiso 1 1 calc R 0
C14 C 0.1109(4) 0.6674(4) 0.2918(6) 0.0719(19) Uani 1 1 d . 0
H14A H 0.0902 0.7095 0.2583 0.086 Uiso 1 1 calc R 0
C15 C 0.0684(4) 0.6124(4) 0.2256(6) 0.0723(19) Uani 1 1 d . 0
H15A H 0.0205 0.6174 0.1491 0.087 Uiso 1 1 calc R 0
C16 C 0.0829(4) 0.2966(4) 0.2349(6) 0.0723(19) Uani 1 1 d . 0
C17 C 0.0766(4) 0.2394(3) 0.1750(6) 0.0664(18) Uani 1 1 d . 0
C18 C 0.0963(4) 0.1769(4) 0.2288(6) 0.0700(18) Uani 1 1 d . 0
H18 H 0.0875 0.1386 0.1866 0.084 Uiso 1 1 calc R 0
C19 C 0.1288(4) 0.1705(4) 0.3441(7) 0.078(2) Uani 1 1 d . 0
C20 C 0.1428(5) 0.2290(5) 0.4075(7) 0.096(3) Uani 1 1 d . 0
H20A H 0.1678 0.2262 0.4863 0.115 Uiso 1 1 calc R 0
C21 C 0.1192(5) 0.2898(4) 0.3524(7) 0.094(3) Uani 1 1 d . 0
H21A H 0.1278 0.3280 0.3946 0.112 Uiso 1 1 calc R 0
N1 N -0.2853(4) 0.4688(5) -0.2941(6) 0.095(2) Uani 1 1 d . 0
H1B H -0.3324 0.4754 -0.3604 0.114 Uiso 1 1 calc R 0
N2 N -0.0171(3) 0.4932(3) 0.0983(5) 0.0672(14) Uani 1 1 d . 0
N3 N 0.1803(3) 0.6648(3) 0.4018(5) 0.0701(15) Uani 1 1 d . 0
O1W O 0.3588(3) 0.6936(2) 0.5876(4) 0.0833(14) Uani 1 1 d . 0
H1WA H 0.3895 0.7006 0.5732 0.125 Uiso 1 1 d R 0
H1WB H 0.3831 0.6680 0.6469 0.125 Uiso 1 1 d R 0
O1 O 0.0792(4) 0.1817(2) 0.0256(5) 0.0906(16) Uani 1 1 d . 0
O2 O -0.0394(3) 0.2461(2) -0.0516(5) 0.0947(17) Uani 1 1 d . 0
O2W O 0.2407(4) 0.7215(4) 0.6272(5) 0.0998(17) Uani 1 1 d D 0
H2WB H 0.277(4) 0.708(5) 0.697(4) 0.150 Uiso 1 1 d D 0
H2WA H 0.198(3) 0.721(6) 0.614(8) 0.150 Uiso 1 1 d D 0
O3 O 0.0843(3) 0.3027(2) 0.0334(5) 0.0890(15) Uani 1 1 d . 0
O3W O 0.1603(7) 0.1646(6) 0.6594(7) 0.262(7) Uani 1 1 d . 2
O4W O 0.0800(6) -0.0873(4) 0.2592(8) 0.185(4) Uani 1 1 d . 2
O4 O 0.0850(8) 0.0731(6) 0.3976(13) 0.274(8) Uani 1 1 d . 0
O5 O 0.2019(7) 0.1010(4) 0.5334(7) 0.190(4) Uani 1 1 d . 0
O5W O 0.0610(4) 0.0195(4) -0.0049(6) 0.152(3) Uani 1 1 d . 2
O6 O 0.1554(7) 0.0459(4) 0.3511(8) 0.189(4) Uani 1 1 d U 0
S1 S 0.04771(12) 0.24310(9) 0.03443(16) 0.0727(6) Uani 1 1 d . 0
S2 S 0.15460(17) 0.09146(13) 0.4122(2) 0.1029(8) Uani 1 1 d . 0
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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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'
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
N3 Zn1 N3 180.00 . 7_566
N3 Zn1 O2W 92.1(2) . 7_566
N3 Zn1 O2W 87.9(3) 7_566 7_566
N3 Zn1 O2W 87.9(3) . .
N3 Zn1 O2W 92.1(2) 7_566 .
O2W Zn1 O2W 180.000 7_566 .
N3 Zn1 O1W 91.16(19) . .
N3 Zn1 O1W 88.84(19) 7_566 .
O2W Zn1 O1W 88.1(2) 7_566 .
O2W Zn1 O1W 91.9(2) . .
N3 Zn1 O1W 88.84(19) . 7_566
N3 Zn1 O1W 91.16(19) 7_566 7_566
O2W Zn1 O1W 91.9(2) 7_566 7_566
O2W Zn1 O1W 88.1(2) . 7_566
O1W Zn1 O1W 180.000 . 7_566
C2 C1 C5 119.3(8) . .
C2 C1 H1A 120.4 . .
C5 C1 H1A 120.4 . .
N1 C2 C1 120.8(8) . .
N1 C2 H2A 119.6 . .
C1 C2 H2A 119.6 . .
N1 C3 C4 120.5(8) . .
N1 C3 H3A 119.7 . .
C4 C3 H3A 119.7 . .
C5 C4 C3 120.1(7) . .
C5 C4 H4A 120.0 . .
C3 C4 H4A 120.0 . .
C4 C5 C1 118.1(7) . .
C4 C5 C6 122.6(6) . .
C1 C5 C6 119.3(7) . .
N2 C6 C7 122.1(6) . .
N2 C6 C5 116.9(6) . .
C7 C6 C5 121.0(7) . .
C8 C7 C6 120.7(7) . .
C8 C7 H7A 119.7 . .
C6 C7 H7A 119.7 . .
C9 C8 C7 117.4(6) . .
C9 C8 C16 120.8(7) . .
C7 C8 C16 121.3(7) . .
C8 C9 C10 119.8(7) . .
C8 C9 H9 120.1 . .
C10 C9 H9 120.1 . .
N2 C10 C9 122.2(7) . .
N2 C10 C11 117.2(6) . .
C9 C10 C11 120.6(6) . .
C12 C11 C15 115.8(7) . .
C12 C11 C10 122.5(6) . .
C15 C11 C10 121.7(6) . .
C13 C12 C11 120.4(6) . .
C13 C12 H12A 119.8 . .
C11 C12 H12A 119.8 . .
N3 C13 C12 123.6(7) . .
N3 C13 H13A 118.2 . .
C12 C13 H13A 118.2 . .
N3 C14 C15 124.1(6) . .
N3 C14 H14A 117.9 . .
C15 C14 H14A 117.9 . .
C14 C15 C11 119.5(6) . .
C14 C15 H15A 120.2 . .
C11 C15 H15A 120.2 . .
C21 C16 C17 118.2(6) . .
C21 C16 C8 115.6(7) . .
C17 C16 C8 126.2(6) . .
C18 C17 C16 119.2(6) . .
C18 C17 S1 117.8(5) . .
C16 C17 S1 122.9(5) . .
C19 C18 C17 121.5(7) . .
C19 C18 H18 119.3 . .
C17 C18 H18 119.3 . .
C18 C19 C20 118.6(7) . .
C18 C19 S2 121.3(6) . .
C20 C19 S2 120.1(6) . .
C21 C20 C19 119.6(7) . .
C21 C20 H20A 120.2 . .
C19 C20 H20A 120.2 . .
C20 C21 C16 122.2(8) . .
C20 C21 H21A 118.9 . .
C16 C21 H21A 118.9 . .
C3 N1 C2 121.2(8) . .
C3 N1 H1B 119.4 . .
C2 N1 H1B 119.4 . .
C6 N2 C10 117.8(6) . .
C14 N3 C13 116.4(6) . .
C14 N3 Zn1 123.9(4) . .
C13 N3 Zn1 119.7(5) . .
Zn1 O1W H1WA 121.0 . .
Zn1 O1W H1WB 130.1 . .
H1WA O1W H1WB 107.9 . .
Zn1 O2W H2WB 130(6) . .
Zn1 O2W H2WA 124(6) . .
H2WB O2W H2WA 106(3) . .
O3 S1 O2 112.3(3) . .
O3 S1 O1 112.7(3) . .
O2 S1 O1 112.6(3) . .
O3 S1 C17 106.4(3) . .
O2 S1 C17 107.4(3) . .
O1 S1 C17 104.8(3) . .
O6 S2 O5 132.3(5) . .
O6 S2 O4 102.8(8) . .
O5 S2 O4 92.5(7) . .
O6 S2 C19 111.0(4) . .
O5 S2 C19 108.7(5) . .
O4 S2 C19 103.4(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N3 2.114(6) .
Zn1 N3 2.114(6) 7_566
Zn1 O2W 2.138(5) 7_566
Zn1 O2W 2.138(5) .
Zn1 O1W 2.153(4) .
Zn1 O1W 2.153(4) 7_566
C1 C2 1.362(10) .
C1 C5 1.379(9) .
C1 H1A 0.9300 .
C2 N1 1.331(12) .
C2 H2A 0.9300 .
C3 N1 1.302(10) .
C3 C4 1.373(10) .
C3 H3A 0.9300 .
C4 C5 1.366(10) .
C4 H4A 0.9300 .
C5 C6 1.503(9) .
C6 N2 1.333(8) .
C6 C7 1.390(8) .
C7 C8 1.374(9) .
C7 H7A 0.9300 .
C8 C9 1.364(10) .
C8 C16 1.510(9) .
C9 C10 1.410(8) .
C9 H9 0.9300 .
C10 N2 1.338(8) .
C10 C11 1.494(10) .
C11 C12 1.384(9) .
C11 C15 1.421(9) .
C12 C13 1.368(10) .
C12 H12A 0.9300 .
C13 N3 1.343(8) .
C13 H13A 0.9300 .
C14 N3 1.335(8) .
C14 C15 1.362(10) .
C14 H14A 0.9300 .
C15 H15A 0.9300 .
C16 C21 1.394(10) .
C16 C17 1.406(10) .
C17 C18 1.393(8) .
C17 S1 1.774(7) .
C18 C19 1.389(9) .
C18 H18 0.9300 .
C19 C20 1.409(11) .
C19 S2 1.759(7) .
C20 C21 1.367(11) .
C20 H20A 0.9300 .
C21 H21A 0.9300 .
N1 H1B 0.8600 .
O1W H1WA 0.8481 .
O1W H1WB 0.8493 .
O1 S1 1.457(5) .
O2 S1 1.459(6) .
O2W H2WB 0.85(2) .
O2W H2WA 0.84(2) .
O3 S1 1.444(5) .
O4 S2 1.452(10) .
O5 S2 1.405(8) .
O6 S2 1.302(9) .
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
C5 C1 C2 N1 1.2(13) .
N1 C3 C4 C5 1.0(12) .
C3 C4 C5 C1 -1.3(11) .
C3 C4 C5 C6 178.3(6) .
C2 C1 C5 C4 0.2(11) .
C2 C1 C5 C6 -179.3(7) .
C4 C5 C6 N2 178.9(6) .
C1 C5 C6 N2 -1.5(9) .
C4 C5 C6 C7 -0.4(10) .
C1 C5 C6 C7 179.1(6) .
N2 C6 C7 C8 0.8(10) .
C5 C6 C7 C8 -179.9(6) .
C6 C7 C8 C9 -0.9(10) .
C6 C7 C8 C16 171.5(6) .
C7 C8 C9 C10 1.1(10) .
C16 C8 C9 C10 -171.3(6) .
C8 C9 C10 N2 -1.3(10) .
C8 C9 C10 C11 179.4(6) .
N2 C10 C11 C12 172.5(6) .
C9 C10 C11 C12 -8.1(10) .
N2 C10 C11 C15 -8.5(9) .
C9 C10 C11 C15 170.9(6) .
C15 C11 C12 C13 -0.2(11) .
C10 C11 C12 C13 178.9(7) .
C11 C12 C13 N3 -2.9(12) .
N3 C14 C15 C11 0.5(11) .
C12 C11 C15 C14 1.4(10) .
C10 C11 C15 C14 -177.7(6) .
C9 C8 C16 C21 37.0(10) .
C7 C8 C16 C21 -135.2(8) .
C9 C8 C16 C17 -145.2(7) .
C7 C8 C16 C17 42.6(10) .
C21 C16 C17 C18 8.8(11) .
C8 C16 C17 C18 -168.9(7) .
C21 C16 C17 S1 -168.9(6) .
C8 C16 C17 S1 13.4(10) .
C16 C17 C18 C19 -5.9(10) .
S1 C17 C18 C19 172.0(5) .
C17 C18 C19 C20 -0.8(11) .
C17 C18 C19 S2 -179.4(5) .
C18 C19 C20 C21 4.4(12) .
S2 C19 C20 C21 -177.0(6) .
C19 C20 C21 C16 -1.3(13) .
C17 C16 C21 C20 -5.4(12) .
C8 C16 C21 C20 172.6(8) .
C4 C3 N1 C2 0.4(13) .
C1 C2 N1 C3 -1.5(14) .
C7 C6 N2 C10 -0.8(9) .
C5 C6 N2 C10 179.9(5) .
C9 C10 N2 C6 1.1(9) .
C11 C10 N2 C6 -179.6(6) .
C15 C14 N3 C13 -3.3(11) .
C15 C14 N3 Zn1 175.4(5) .
C12 C13 N3 C14 4.6(11) .
C12 C13 N3 Zn1 -174.2(6) .
N3 Zn1 N3 C14 70(100) 7_566
O2W Zn1 N3 C14 -57.8(6) 7_566
O2W Zn1 N3 C14 122.2(6) .
O1W Zn1 N3 C14 -145.9(5) .
O1W Zn1 N3 C14 34.1(5) 7_566
N3 Zn1 N3 C13 -111(100) 7_566
O2W Zn1 N3 C13 120.9(6) 7_566
O2W Zn1 N3 C13 -59.1(6) .
O1W Zn1 N3 C13 32.8(6) .
O1W Zn1 N3 C13 -147.2(6) 7_566
C18 C17 S1 O3 -139.7(5) .
C16 C17 S1 O3 38.0(7) .
C18 C17 S1 O2 99.8(6) .
C16 C17 S1 O2 -82.4(7) .
C18 C17 S1 O1 -20.1(7) .
C16 C17 S1 O1 157.6(6) .
C18 C19 S2 O6 13.7(9) .
C20 C19 S2 O6 -164.9(8) .
C18 C19 S2 O5 166.8(7) .
C20 C19 S2 O5 -11.8(9) .
C18 C19 S2 O4 -95.8(9) .
C20 C19 S2 O4 85.6(10) .
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1 PubChem 168354270
