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#$Date: 2023-03-02 10:17:32 +0200 (Thu, 02 Mar 2023) $
#$Revision: 281236 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/68/8106806.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_8106806
loop_
_publ_author_name
'Xu, Chunying'
'Li, Jili'
'Lei, Song'
'Li, Shenshen'
'Su, Tong'
_publ_section_title
;
 Crystal structure of
 catena-poly[diaquabis(μ2-3-carboxybenzene-1,2-dicarboxylato-1:2κ2
 O:O′)-(μ2-1,4-bis(2-ethylbenzimidazol-1-ylmethyl)-benzene-1:1′κ2
 N:N′)dizinc(II)], [Zn2(C26H26N4)(C9H4O6)2(H2O)2]
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              135
_journal_page_last               138
_journal_paper_doi               10.1515/ncrs-2015-0060
_journal_volume                  231
_journal_year                    2016
_chemical_formula_sum            'C22 H18 N2 O7 Zn'
_chemical_formula_weight         487.75
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                75.40(3)
_cell_angle_beta                 79.26(3)
_cell_angle_gamma                71.82(3)
_cell_formula_units_Z            2
_cell_length_a                   8.1731(16)
_cell_length_b                   8.7150(17)
_cell_length_c                   15.396(3)
_cell_measurement_reflns_used    5291
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.14
_cell_measurement_theta_min      2.60
_cell_volume                     1001.3(4)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10082
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    1.277
_exptl_absorpt_correction_T_max  0.8028
_exptl_absorpt_correction_T_min  0.7408
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         3522
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0320
_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)+(0.0360P)²+0.7004P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0783
_reflns_number_gt                3321
_reflns_number_total             3522
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2015-0060_supp.cif
_cod_data_source_block           1
_cod_original_cell_volume        1001.3(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8106806
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn -0.08915(3) -0.09248(3) 0.439688(18) 0.02442(10) Uani 1 1 d . . .
O1 O 0.1105(2) -0.29569(19) 0.44080(11) 0.0286(4) Uani 1 1 d . . .
O2 O 0.3033(2) -0.5046(2) 0.38842(13) 0.0372(4) Uani 1 1 d . . .
O3 O 0.3979(2) -0.1142(2) 0.46846(12) 0.0309(4) Uani 1 1 d . . .
O4 O 0.1304(2) 0.03423(19) 0.44025(11) 0.0255(4) Uani 1 1 d . . .
O5 O 0.3973(3) 0.2042(2) 0.33587(12) 0.0356(4) Uani 1 1 d . . .
H5 H 0.3913 0.2994 0.3368 0.053 Uiso 1 1 calc R . .
O6 O 0.3811(3) 0.3086(2) 0.18864(13) 0.0410(5) Uani 1 1 d . . .
O7 O -0.2521(2) -0.2405(2) 0.45773(12) 0.0312(4) Uani 1 1 d . . .
H7 H -0.3530 -0.1831 0.4585 0.047 Uiso 1 1 calc R . .
N1 N -0.1504(2) 0.0525(2) 0.31963(13) 0.0243(4) Uani 1 1 d . . .
N2 N -0.2176(3) 0.2623(2) 0.20324(13) 0.0244(4) Uani 1 1 d . . .
C21 C 0.2857(3) -0.0534(3) 0.41758(16) 0.0223(5) Uani 1 1 d . . .
C20 C 0.3197(3) -0.0839(3) 0.32192(16) 0.0226(5) Uani 1 1 d . . .
C15 C 0.3034(3) -0.2321(3) 0.30839(16) 0.0250(5) Uani 1 1 d . . .
C14 C 0.2356(3) -0.3534(3) 0.38467(16) 0.0238(5) Uani 1 1 d . . .
C16 C 0.3409(3) -0.2662(3) 0.22206(17) 0.0335(6) Uani 1 1 d . . .
H16 H 0.3339 -0.3659 0.2136 0.040 Uiso 1 1 calc R . .
C17 C 0.3885(4) -0.1526(3) 0.14866(18) 0.0389(6) Uani 1 1 d . . .
H17 H 0.4128 -0.1759 0.0911 0.047 Uiso 1 1 calc R . .
C18 C 0.3996(3) -0.0047(3) 0.16108(17) 0.0342(6) Uani 1 1 d . . .
H18 H 0.4282 0.0724 0.1113 0.041 Uiso 1 1 calc R . .
C19 C 0.3686(3) 0.0307(3) 0.24733(16) 0.0257(5) Uani 1 1 d . . .
C22 C 0.3825(3) 0.1955(3) 0.25354(17) 0.0270(5) Uani 1 1 d . . .
C1 C -0.0626(4) 0.4059(3) 0.33600(19) 0.0409(7) Uani 1 1 d . . .
H1A H 0.0402 0.3174 0.3491 0.061 Uiso 1 1 calc R . .
H1B H -0.0827 0.4814 0.3752 0.061 Uiso 1 1 calc R . .
H1C H -0.0479 0.4629 0.2743 0.061 Uiso 1 1 calc R . .
C2 C -0.2169(3) 0.3360(3) 0.35087(17) 0.0313(6) Uani 1 1 d . . .
H2A H -0.2329 0.2813 0.4137 0.038 Uiso 1 1 calc R . .
H2B H -0.3205 0.4262 0.3385 0.038 Uiso 1 1 calc R . .
C3 C -0.1951(3) 0.2163(3) 0.29244(15) 0.0240(5) Uani 1 1 d . . .
C4 C -0.1462(3) -0.0110(3) 0.24415(16) 0.0257(5) Uani 1 1 d . . .
C5 C -0.1082(4) -0.1729(3) 0.23397(19) 0.0366(6) Uani 1 1 d . . .
H5A H -0.0798 -0.2615 0.2822 0.044 Uiso 1 1 calc R . .
C6 C -0.1143(4) -0.1970(3) 0.1494(2) 0.0427(7) Uani 1 1 d . . .
H6 H -0.0883 -0.3042 0.1407 0.051 Uiso 1 1 calc R . .
C7 C -0.1583(4) -0.0650(4) 0.07677(19) 0.0412(7) Uani 1 1 d . . .
H7A H -0.1617 -0.0861 0.0210 0.049 Uiso 1 1 calc R . .
C8 C -0.1968(4) 0.0966(3) 0.08601(17) 0.0343(6) Uani 1 1 d . . .
H8 H -0.2267 0.1851 0.0379 0.041 Uiso 1 1 calc R . .
C9 C -0.1885(3) 0.1196(3) 0.17081(16) 0.0258(5) Uani 1 1 d . . .
C10 C -0.2668(3) 0.4284(3) 0.14716(16) 0.0277(5) Uani 1 1 d . . .
H10A H -0.2909 0.5087 0.1848 0.033 Uiso 1 1 calc R . .
H10B H -0.3724 0.4435 0.1220 0.033 Uiso 1 1 calc R . .
C11 C -0.1268(3) 0.4605(3) 0.07049(16) 0.0245(5) Uani 1 1 d . . .
C12 C 0.0488(3) 0.3932(3) 0.07957(16) 0.0293(5) Uani 1 1 d . . .
H12 H 0.0831 0.3206 0.1328 0.035 Uiso 1 1 calc R . .
C13 C -0.1737(3) 0.5672(3) -0.01035(16) 0.0287(5) Uani 1 1 d . . .
H13 H -0.2905 0.6128 -0.0182 0.034 Uiso 1 1 calc R . .
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'
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'
Zn Zn 0.2839 1.4301 '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
O4 Zn1 O1 108.19(8) 2_556 .
O4 Zn1 N1 129.35(7) 2_556 .
O1 Zn1 N1 118.24(8) . .
O4 Zn1 O7 101.41(7) 2_556 .
O1 Zn1 O7 87.97(7) . .
N1 Zn1 O7 99.40(8) . .
O4 Zn1 O4 74.37(7) 2_556 .
O1 Zn1 O4 83.33(6) . .
N1 Zn1 O4 91.38(7) . .
O7 Zn1 O4 168.49(6) . .
C14 O1 Zn1 136.70(16) . .
C21 O4 Zn1 115.90(15) . 2_556
C21 O4 Zn1 113.40(13) . .
Zn1 O4 Zn1 105.63(7) 2_556 .
C22 O5 H5 109.5 . .
Zn1 O7 H7 109.5 . .
C3 N1 C4 106.25(19) . .
C3 N1 Zn1 131.07(16) . .
C4 N1 Zn1 122.65(15) . .
C3 N2 C9 107.89(19) . .
C3 N2 C10 128.9(2) . .
C9 N2 C10 123.18(19) . .
O3 C21 O4 124.2(2) . .
O3 C21 C20 120.6(2) . .
O4 C21 C20 115.18(19) . .
C19 C20 C15 119.4(2) . .
C19 C20 C21 121.8(2) . .
C15 C20 C21 118.8(2) . .
C16 C15 C20 119.9(2) . .
C16 C15 C14 118.1(2) . .
C20 C15 C14 121.8(2) . .
O2 C14 O1 123.3(2) . .
O2 C14 C15 118.6(2) . .
O1 C14 C15 118.04(19) . .
C17 C16 C15 120.4(2) . .
C17 C16 H16 119.8 . .
C15 C16 H16 119.8 . .
C18 C17 C16 119.9(2) . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C17 C18 C19 121.0(2) . .
C17 C18 H18 119.5 . .
C19 C18 H18 119.5 . .
C18 C19 C20 119.2(2) . .
C18 C19 C22 116.9(2) . .
C20 C19 C22 123.8(2) . .
O6 C22 O5 123.6(2) . .
O6 C22 C19 122.8(2) . .
O5 C22 C19 113.5(2) . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C3 C2 C1 112.7(2) . .
C3 C2 H2A 109.0 . .
C1 C2 H2A 109.0 . .
C3 C2 H2B 109.0 . .
C1 C2 H2B 109.0 . .
H2A C2 H2B 107.8 . .
N1 C3 N2 111.2(2) . .
N1 C3 C2 125.2(2) . .
N2 C3 C2 123.6(2) . .
C5 C4 C9 120.2(2) . .
C5 C4 N1 130.9(2) . .
C9 C4 N1 109.0(2) . .
C6 C5 C4 117.4(2) . .
C6 C5 H5A 121.3 . .
C4 C5 H5A 121.3 . .
C5 C6 C7 121.8(2) . .
C5 C6 H6 119.1 . .
C7 C6 H6 119.1 . .
C8 C7 C6 121.4(2) . .
C8 C7 H7A 119.3 . .
C6 C7 H7A 119.3 . .
C7 C8 C9 116.4(2) . .
C7 C8 H8 121.8 . .
C9 C8 H8 121.8 . .
C8 C9 N2 131.5(2) . .
C8 C9 C4 122.8(2) . .
N2 C9 C4 105.6(2) . .
N2 C10 C11 112.70(19) . .
N2 C10 H10A 109.1 . .
C11 C10 H10A 109.1 . .
N2 C10 H10B 109.1 . .
C11 C10 H10B 109.1 . .
H10A C10 H10B 107.8 . .
C13 C11 C12 118.1(2) . .
C13 C11 C10 119.6(2) . .
C12 C11 C10 122.3(2) . .
C11 C12 C13 121.0(2) . 2_565
C11 C12 H12 119.5 . .
C13 C12 H12 119.5 2_565 .
C11 C13 C12 120.9(2) . 2_565
C11 C13 H13 119.5 . .
C12 C13 H13 119.5 2_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O4 1.9804(16) 2_556
Zn1 O1 1.9979(17) .
Zn1 N1 2.009(2) .
Zn1 O7 2.0664(17) .
Zn1 O4 2.3847(17) .
O1 C14 1.270(3) .
O2 C14 1.251(3) .
O3 C21 1.221(3) .
O4 C21 1.296(3) .
O4 Zn1 1.9804(16) 2_556
O5 C22 1.318(3) .
O5 H5 0.8200 .
O6 C22 1.213(3) .
O7 H7 0.8200 .
N1 C3 1.333(3) .
N1 C4 1.398(3) .
N2 C3 1.361(3) .
N2 C9 1.391(3) .
N2 C10 1.463(3) .
C21 C20 1.522(3) .
C20 C19 1.406(3) .
C20 C15 1.408(3) .
C15 C16 1.393(3) .
C15 C14 1.517(3) .
C16 C17 1.386(4) .
C16 H16 0.9300 .
C17 C18 1.382(4) .
C17 H17 0.9300 .
C18 C19 1.398(4) .
C18 H18 0.9300 .
C19 C22 1.503(3) .
C1 C2 1.521(4) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C3 1.492(3) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C4 C5 1.389(3) .
C4 C9 1.394(3) .
C5 C6 1.382(4) .
C5 H5A 0.9300 .
C6 C7 1.395(4) .
C6 H6 0.9300 .
C7 C8 1.382(4) .
C7 H7A 0.9300 .
C8 C9 1.387(3) .
C8 H8 0.9300 .
C10 C11 1.520(3) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C13 1.391(3) .
C11 C12 1.389(3) .
C12 C13 1.388(3) 2_565
C12 H12 0.9300 .
C13 C12 1.388(3) 2_565
C13 H13 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
O4 Zn1 O1 C14 -145.4(2) 2_556 . . .
N1 Zn1 O1 C14 13.6(2) . . . .
O7 Zn1 O1 C14 113.2(2) . . . .
O4 Zn1 O1 C14 -74.3(2) . . . .
O4 Zn1 O4 C21 127.97(18) 2_556 . . .
O1 Zn1 O4 C21 16.93(15) . . . .
N1 Zn1 O4 C21 -101.34(16) . . . .
O7 Zn1 O4 C21 58.1(4) . . . .
O4 Zn1 O4 Zn1 0.0 2_556 . . 2_556
O1 Zn1 O4 Zn1 -111.04(8) . . . 2_556
N1 Zn1 O4 Zn1 130.69(8) . . . 2_556
O7 Zn1 O4 Zn1 -69.8(3) . . . 2_556
O4 Zn1 N1 C3 16.2(2) 2_556 . . .
O1 Zn1 N1 C3 -137.8(2) . . . .
O7 Zn1 N1 C3 129.4(2) . . . .
O4 Zn1 N1 C3 -54.6(2) . . . .
O4 Zn1 N1 C4 -166.22(15) 2_556 . . .
O1 Zn1 N1 C4 39.8(2) . . . .
O7 Zn1 N1 C4 -52.95(18) . . . .
O4 Zn1 N1 C4 122.98(18) . . . .
Zn1 O4 C21 O3 7.9(3) 2_556 . . .
Zn1 O4 C21 O3 -114.5(2) . . . .
Zn1 O4 C21 C20 -174.75(14) 2_556 . . .
Zn1 O4 C21 C20 62.8(2) . . . .
O3 C21 C20 C19 -97.8(3) . . . .
O4 C21 C20 C19 84.8(3) . . . .
O3 C21 C20 C15 81.5(3) . . . .
O4 C21 C20 C15 -95.9(2) . . . .
C19 C20 C15 C16 2.0(3) . . . .
C21 C20 C15 C16 -177.3(2) . . . .
C19 C20 C15 C14 -174.4(2) . . . .
C21 C20 C15 C14 6.3(3) . . . .
Zn1 O1 C14 O2 -150.76(19) . . . .
Zn1 O1 C14 C15 28.0(3) . . . .
C16 C15 C14 O2 41.8(3) . . . .
C20 C15 C14 O2 -141.7(2) . . . .
C16 C15 C14 O1 -137.0(2) . . . .
C20 C15 C14 O1 39.5(3) . . . .
C20 C15 C16 C17 -2.2(4) . . . .
C14 C15 C16 C17 174.3(2) . . . .
C15 C16 C17 C18 0.3(4) . . . .
C16 C17 C18 C19 1.9(4) . . . .
C17 C18 C19 C20 -2.1(4) . . . .
C17 C18 C19 C22 -179.5(2) . . . .
C15 C20 C19 C18 0.2(3) . . . .
C21 C20 C19 C18 179.4(2) . . . .
C15 C20 C19 C22 177.3(2) . . . .
C21 C20 C19 C22 -3.4(3) . . . .
C18 C19 C22 O6 16.5(3) . . . .
C20 C19 C22 O6 -160.7(2) . . . .
C18 C19 C22 O5 -163.1(2) . . . .
C20 C19 C22 O5 19.7(3) . . . .
C4 N1 C3 N2 -0.9(3) . . . .
Zn1 N1 C3 N2 177.04(15) . . . .
C4 N1 C3 C2 179.6(2) . . . .
Zn1 N1 C3 C2 -2.5(4) . . . .
C9 N2 C3 N1 1.0(3) . . . .
C10 N2 C3 N1 179.8(2) . . . .
C9 N2 C3 C2 -179.4(2) . . . .
C10 N2 C3 C2 -0.6(4) . . . .
C1 C2 C3 N1 101.9(3) . . . .
C1 C2 C3 N2 -77.6(3) . . . .
C3 N1 C4 C5 -179.8(3) . . . .
Zn1 N1 C4 C5 2.1(4) . . . .
C3 N1 C4 C9 0.4(3) . . . .
Zn1 N1 C4 C9 -177.71(15) . . . .
C9 C4 C5 C6 0.1(4) . . . .
N1 C4 C5 C6 -179.7(3) . . . .
C4 C5 C6 C7 -0.6(4) . . . .
C5 C6 C7 C8 0.4(5) . . . .
C6 C7 C8 C9 0.3(4) . . . .
C7 C8 C9 N2 179.6(3) . . . .
C7 C8 C9 C4 -0.8(4) . . . .
C3 N2 C9 C8 178.9(3) . . . .
C10 N2 C9 C8 0.0(4) . . . .
C3 N2 C9 C4 -0.7(3) . . . .
C10 N2 C9 C4 -179.6(2) . . . .
C5 C4 C9 C8 0.7(4) . . . .
N1 C4 C9 C8 -179.5(2) . . . .
C5 C4 C9 N2 -179.7(2) . . . .
N1 C4 C9 N2 0.2(3) . . . .
C3 N2 C10 C11 117.2(3) . . . .
C9 N2 C10 C11 -64.1(3) . . . .
N2 C10 C11 C13 148.9(2) . . . .
N2 C10 C11 C12 -34.5(3) . . . .
C13 C11 C12 C13 0.7(4) . . . 2_565
C10 C11 C12 C13 -176.0(2) . . . 2_565
C12 C11 C13 C12 -0.7(4) . . . 2_565
C10 C11 C13 C12 176.1(2) . . . 2_565
