#------------------------------------------------------------------------------
#$Date: 2025-07-05 13:10:14 +0300 (Sat, 05 Jul 2025) $
#$Revision: 300370 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/99/1569933.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_1569933
loop_
_publ_author_name
'Glatz, Erika J.'
'LaDuca, Robert L.'
_publ_section_title
;
 Poly[[[μ-1,4-bis(pyridin-4-ylcarbonyl)piperazine-κ2
 N:N′][μ-2-(2-carboxylatoeth-1-en-1-yl)benzoato-κ2 O:O
 2]zinc(II)] 2.5 hydrate]: a tri-periodic coordination polymer with a
 dimer-based six-connected pcu topology
;
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x230811
_journal_paper_doi               10.1107/S2414314623008118
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac          '[Zn (C10 H6 O4) (C16 H16 N4 O2], 2.5H2 O'
_chemical_formula_moiety         'C26 H22 N4 O6 Zn, 2.5(H2 O)'
_chemical_formula_sum            'C26 H27 N4 O8.5 Zn'
_chemical_formula_weight         596.88
_chemical_name_systematic
;Poly[[[μ-1,4-bis(pyridin-4-ylcarbonyl)piperazine-κ²N:N'][μ-2-(2-carboxylatoeth-1-en-1-yl)benzoato-κ²O:O²]zinc(II)]
2.5 hydrate]
;
_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
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_cell_angle_alpha                90.9460(10)
_cell_angle_beta                 111.5000(10)
_cell_angle_gamma                94.5860(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7753(7)
_cell_length_b                   11.2349(8)
_cell_length_c                   12.6422(9)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      25.332
_cell_measurement_theta_min      2.249
_cell_volume                     1286.11(16)
_computing_cell_refinement
;
APEX2 (Bruker, 2014)
;
_computing_data_collection
;
SAINT (Bruker, 2014)
;
_computing_data_reduction
;
SAINT Bruker, 2014)
;
_computing_molecular_graphics
;
CrystalMaker X (Palmer, 2020)
;
_computing_publication_material
;
Olex2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL  (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_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            21745
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.351
_diffrn_reflns_theta_min         1.733
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.016
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_description       plate
_exptl_crystal_F_000             618
_exptl_crystal_size_max          0.315
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.115
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.444
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         4731
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0417
_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)+(0.0576P)²+1.1933P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1094
_reflns_number_gt                4072
_reflns_number_total             4731
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            tk4097.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C26 H27 N4 O8.50 Zn'
_cod_database_code               1569933
#BEGIN Tags that were not found in dictionaries:
_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   0.740
_shelx_estimated_absorpt_t_max   0.892
#END Tags that were not found in dictionaries
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
Zn Zn1 -0.15546(3) 0.62686(3) 0.50462(3) 0.02129(12) Uani d 1 . .
O O1 0.0637(2) 0.6167(2) 0.58481(18) 0.0335(5) Uani d 1 . .
O O2 0.2592(2) 0.52624(16) 0.58582(16) 0.0243(4) Uani d 1 . .
O O3 0.8181(2) 0.79023(17) 0.56657(17) 0.0267(4) Uani d 1 . .
O O4 0.5903(2) 0.70545(17) 0.48281(17) 0.0280(4) Uani d 1 . .
O O5 -0.1940(2) 0.3588(2) 0.99632(19) 0.0423(6) Uani d 1 . .
O O6 -0.2907(3) 0.7848(3) -0.0556(2) 0.0754(10) Uani d 1 . .
N N1 -0.1944(2) 0.5527(2) 0.64955(19) 0.0214(5) Uani d 1 . .
N N2 -0.4061(3) 0.4473(2) 0.9549(2) 0.0343(6) Uani d 1 . .
N N3 -0.1472(3) 0.7006(2) 0.3520(2) 0.0243(5) Uani d 1 A 1
N N4 -0.0913(12) 0.9139(10) 0.0150(10) 0.055(2) Uani d 0.5 B 1
N N4A -0.0617(12) 0.8707(10) 0.0061(10) 0.055(2) Uani d 0.5 B 2
C C1 0.1968(3) 0.6189(3) 0.5937(2) 0.0229(6) Uani d 1 . .
C C2 0.2851(3) 0.7357(3) 0.6161(2) 0.0269(6) Uani d 1 . .
H H2 0.238736 0.804934 0.623152 0.032 Uiso calc 1 . .
C C3 0.4259(3) 0.7495(2) 0.6269(2) 0.0230(6) Uani d 1 . .
H H3 0.473237 0.679361 0.624748 0.028 Uiso calc 1 . .
C C4 0.5140(3) 0.8655(2) 0.6420(2) 0.0230(6) Uani d 1 . .
C C5 0.4832(3) 0.9620(3) 0.6986(3) 0.0316(7) Uani d 1 . .
H H5 0.410901 0.949627 0.731975 0.038 Uiso calc 1 . .
C C6 0.5551(3) 1.0745(3) 0.7070(3) 0.0340(7) Uani d 1 . .
H H6 0.532354 1.138200 0.746211 0.041 Uiso calc 1 . .
C C7 0.6603(3) 1.0948(3) 0.6585(3) 0.0301(7) Uani d 1 . .
H H7 0.705651 1.173136 0.660143 0.036 Uiso calc 1 . .
C C8 0.6988(3) 1.0000(2) 0.6077(2) 0.0247(6) Uani d 1 . .
H H8 0.774332 1.013093 0.577604 0.030 Uiso calc 1 . .
C C9 0.6284(3) 0.8850(2) 0.5999(2) 0.0199(5) Uani d 1 . .
C C10 0.6782(3) 0.7860(2) 0.5446(2) 0.0217(6) Uani d 1 . .
C C11 -0.3122(3) 0.4749(3) 0.6345(2) 0.0256(6) Uani d 1 . .
H H11 -0.372659 0.446765 0.559249 0.031 Uiso calc 1 . .
C C12 -0.3492(3) 0.4339(3) 0.7242(2) 0.0274(6) Uani d 1 . .
H H12 -0.434016 0.379278 0.710359 0.033 Uiso calc 1 . .
C C13 -0.2611(3) 0.4735(3) 0.8342(2) 0.0247(6) Uani d 1 . .
C C14 -0.1389(3) 0.5547(3) 0.8502(2) 0.0285(6) Uani d 1 . .
H H14 -0.076211 0.584059 0.924517 0.034 Uiso calc 1 . .
C C15 -0.1109(3) 0.5916(3) 0.7564(2) 0.0258(6) Uani d 1 . .
H H15 -0.027963 0.647579 0.767864 0.031 Uiso calc 1 . .
C C16 -0.2858(3) 0.4230(3) 0.9354(2) 0.0280(6) Uani d 1 . .
C C17 -0.5221(4) 0.5169(3) 0.8825(3) 0.0398(8) Uani d 1 . .
H H17A -0.611224 0.462603 0.840273 0.048 Uiso calc 1 . .
H H17B -0.488164 0.557330 0.826334 0.048 Uiso calc 1 . .
C C18 -0.4399(4) 0.3913(3) 1.0475(3) 0.0393(8) Uani d 1 . .
H H18A -0.353374 0.351967 1.096714 0.047 Uiso calc 1 . .
H H18B -0.523926 0.329325 1.015340 0.047 Uiso calc 1 . .
C C19 -0.2282(5) 0.7892(3) 0.3032(3) 0.0560(11) Uani d 1 . .
H H19 -0.281012 0.826011 0.342737 0.067 Uiso calc 1 A 1
C C20 -0.2390(5) 0.8297(4) 0.1985(4) 0.0632(12) Uani d 1 . .
H H20 -0.300901 0.891042 0.166220 0.076 Uiso calc 1 . .
C C21 -0.1611(3) 0.7821(3) 0.1415(3) 0.0333(7) Uani d 1 . .
C C22 -0.0800(4) 0.6893(3) 0.1895(3) 0.0476(9) Uani d 1 . .
H H22 -0.026352 0.651547 0.151260 0.057 Uiso calc 1 . .
C C23 -0.0767(4) 0.6512(3) 0.2932(3) 0.0422(9) Uani d 1 . .
H H23 -0.021078 0.586034 0.324248 0.051 Uiso calc 1 A 1
C C24 -0.1805(4) 0.8208(3) 0.0238(3) 0.0427(8) Uani d 1 . .
C C25 -0.1099(11) 0.9534(11) -0.1007(9) 0.055(2) Uani d 0.5 B 1
H H25A -0.076411 0.891093 -0.139522 0.066 Uiso calc 0.5 B 1
H H25B -0.216754 0.957040 -0.143984 0.066 Uiso calc 0.5 B 1
C C25A 0.0797(12) 0.9105(10) 0.0941(10) 0.055(2) Uani d 0.5 B 2
H H25C 0.162575 0.890943 0.071708 0.066 Uiso calc 0.5 B 2
H H25D 0.090287 0.874146 0.167210 0.066 Uiso calc 0.5 B 2
C C26 0.0516(12) 0.9594(10) 0.1064(10) 0.055(2) Uani d 0.5 B 1
H H26C 0.033841 0.962963 0.178519 0.066 Uiso calc 0.5 B 1
H H26D 0.121296 0.897875 0.113890 0.066 Uiso calc 0.5 B 1
H H26A -0.181(11) 0.894(8) -0.158(8) 0.082 Uiso d 0.5 C 2
H H26B 0.016(11) 0.886(8) -0.124(8) 0.082 Uiso d 0.5 D 2
C C26A -0.0701(11) 0.9102(12) -0.1049(9) 0.055(2) Uani d 0.5 B 2
O O1W 0.0231(8) 0.9573(7) 0.5214(8) 0.084(2) Uani d 0.5 E 1
H H1WA -0.029169 0.917347 0.553973 0.126 Uiso d 0.5 E 1
H H1WB -0.035607 0.958220 0.450405 0.126 Uiso d 0.5 E 1
O O2W 0.0639(5) 0.9328(4) 0.6978(4) 0.0783(13) Uani d 0.75 F 2
H H2WA -0.018142 0.889470 0.660137 0.117 Uiso d 0.75 F 2
H H2WB 0.110935 0.899043 0.760734 0.117 Uiso d 0.75 F 2
O O3W 0.2431(5) 0.8664(4) 0.9103(5) 0.1026(18) Uani d 0.75 G 2
H H3WA 0.338476 0.865930 0.933176 0.154 Uiso d 0.75 G 2
H H3WB 0.211426 0.792850 0.915446 0.154 Uiso d 0.75 G 2
O O4W 0.5073(13) 0.9704(11) 0.9673(7) 0.117(4) Uani d 0.5 H 2
H H4WA 0.569979 0.996946 0.937002 0.176 Uiso d 0.5 H 2
H H4WB 0.520409 0.894976 0.975842 0.176 Uiso d 0.5 H 2
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 0.00 0.0360
0.00 1.00 0.00 0.0570
2.00 0.00 -1.00 0.1510
-2.00 0.00 1.00 0.1190
0.00 -1.00 1.00 0.0440
0.00 1.00 -1.00 0.0760
-1.00 2.00 0.00 0.0870
0.00 1.00 2.00 0.0770
0.00 -1.00 -2.00 0.0870
2.00 -1.00 -1.00 0.1260
2.00 0.00 1.00 0.1000
-2.00 0.00 -1.00 0.0850
-2.00 1.00 1.00 0.1130
-2.00 2.00 -1.00 0.0800
1.00 -1.00 0.00 0.0740
0.00 -2.00 -1.00 0.0540
-1.00 -1.00 -2.00 0.0650
-1.00 -2.00 0.00 0.0570
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 Zn1 O2 . 2_566 112.24(8) y
O1 Zn1 O3 . 1_455 101.58(8) y
O1 Zn1 N1 . . 90.05(8) y
O1 Zn1 N3 . . 97.32(9) y
O2 Zn1 O3 2_566 1_455 145.68(8) y
O2 Zn1 N1 2_566 . 87.90(8) y
O2 Zn1 N3 2_566 . 89.27(8) y
O3 Zn1 N1 1_455 . 86.39(8) y
O3 Zn1 N3 1_455 . 92.14(8) y
N3 Zn1 N1 . . 172.63(8) y
C1 O1 Zn1 . . 156.27(19) ?
C1 O2 Zn1 . 2_566 125.25(17) ?
C10 O3 Zn1 . 1_655 103.62(16) ?
C11 N1 Zn1 . . 120.68(18) ?
C15 N1 Zn1 . . 121.34(18) ?
C15 N1 C11 . . 117.6(2) ?
C16 N2 C17 . . 125.3(2) ?
C16 N2 C18 . . 120.2(3) ?
C17 N2 C18 . . 114.1(2) ?
C19 N3 Zn1 . . 121.5(2) ?
C23 N3 Zn1 . . 121.7(2) ?
C23 N3 C19 . . 116.3(3) ?
C24 N4 C25 . . 118.1(8) ?
C24 N4 C26 . . 124.7(7) ?
C25 N4 C26 . . 114.8(6) ?
C24 N4A C25A . . 125.6(7) ?
C24 N4A C26A . . 122.0(7) ?
C25A N4A C26A . . 111.6(6) ?
O1 C1 O2 . . 123.7(3) ?
O1 C1 C2 . . 118.1(3) ?
O2 C1 C2 . . 118.2(2) ?
C1 C2 H2 . . 118.2 ?
C3 C2 C1 . . 123.7(3) ?
C3 C2 H2 . . 118.2 ?
C2 C3 H3 . . 117.6 ?
C2 C3 C4 . . 124.8(3) ?
C4 C3 H3 . . 117.6 ?
C5 C4 C3 . . 119.7(3) ?
C5 C4 C9 . . 117.7(3) ?
C9 C4 C3 . . 122.6(2) ?
C4 C5 H5 . . 119.1 ?
C6 C5 C4 . . 121.7(3) ?
C6 C5 H5 . . 119.1 ?
C5 C6 H6 . . 119.9 ?
C5 C6 C7 . . 120.2(3) ?
C7 C6 H6 . . 119.9 ?
C6 C7 H7 . . 120.3 ?
C8 C7 C6 . . 119.4(3) ?
C8 C7 H7 . . 120.3 ?
C7 C8 H8 . . 119.5 ?
C7 C8 C9 . . 121.1(3) ?
C9 C8 H8 . . 119.5 ?
C4 C9 C10 . . 122.4(2) ?
C8 C9 C4 . . 119.7(2) ?
C8 C9 C10 . . 117.9(2) ?
O3 C10 C9 . . 115.8(2) ?
O4 C10 O3 . . 122.2(2) ?
O4 C10 C9 . . 122.0(2) ?
N1 C11 H11 . . 118.6 ?
N1 C11 C12 . . 122.7(3) ?
C12 C11 H11 . . 118.6 ?
C11 C12 H12 . . 120.4 ?
C13 C12 C11 . . 119.1(3) ?
C13 C12 H12 . . 120.4 ?
C12 C13 C14 . . 118.4(3) ?
C12 C13 C16 . . 121.7(3) ?
C14 C13 C16 . . 119.7(3) ?
C13 C14 H14 . . 120.6 ?
C15 C14 C13 . . 118.8(3) ?
C15 C14 H14 . . 120.6 ?
N1 C15 C14 . . 123.4(3) ?
N1 C15 H15 . . 118.3 ?
C14 C15 H15 . . 118.3 ?
O5 C16 N2 . . 123.0(3) ?
O5 C16 C13 . . 118.1(3) ?
N2 C16 C13 . . 118.9(3) ?
N2 C17 H17A . . 109.5 ?
N2 C17 H17B . . 109.5 ?
N2 C17 C18 . 2_467 110.9(3) ?
H17A C17 H17B . . 108.1 ?
C18 C17 H17A 2_467 . 109.5 ?
C18 C17 H17B 2_467 . 109.5 ?
N2 C18 C17 . 2_467 110.6(3) ?
N2 C18 H18A . . 109.5 ?
N2 C18 H18B . . 109.5 ?
C17 C18 H18A 2_467 . 109.5 ?
C17 C18 H18B 2_467 . 109.5 ?
H18A C18 H18B . . 108.1 ?
N3 C19 H19 . . 118.4 ?
N3 C19 C20 . . 123.2(3) ?
C20 C19 H19 . . 118.4 ?
C19 C20 H20 . . 120.0 ?
C21 C20 C19 . . 120.0(3) ?
C21 C20 H20 . . 120.0 ?
C20 C21 C22 . . 117.3(3) ?
C20 C21 C24 . . 119.9(3) ?
C22 C21 C24 . . 122.3(3) ?
C21 C22 H22 . . 120.1 ?
C21 C22 C23 . . 119.7(3) ?
C23 C22 H22 . . 120.1 ?
N3 C23 C22 . . 123.4(3) ?
N3 C23 H23 . . 118.3 ?
C22 C23 H23 . . 118.3 ?
O6 C24 N4 . . 121.3(6) ?
O6 C24 N4A . . 120.5(6) ?
O6 C24 C21 . . 119.4(3) ?
N4 C24 C21 . . 117.6(6) ?
N4A C24 C21 . . 118.3(6) ?
N4 C25 H25A . . 108.0 ?
N4 C25 H25B . . 108.0 ?
H25A C25 H25B . . 107.2 ?
C26 C25 N4 2_575 . 117.2(12) ?
C26 C25 H25A 2_575 . 108.0 ?
C26 C25 H25B 2_575 . 108.0 ?
N4A C25A H25C . . 111.3 ?
N4A C25A H25D . . 111.3 ?
N4A C25A C26A . 2_575 102.4(7) ?
H25C C25A H25D . . 109.2 ?
C26A C25A H25C 2_575 . 111.3 ?
C26A C25A H25D 2_575 . 111.3 ?
N4 C26 H26C . . 107.0 ?
N4 C26 H26D . . 107.0 ?
C25 C26 N4 2_575 . 121.2(11) ?
C25 C26 H26C 2_575 . 107.0 ?
C25 C26 H26D 2_575 . 107.0 ?
H26C C26 H26D . . 106.8 ?
N4A C26A H26A . . 105(5) ?
N4A C26A H26B . . 111(5) ?
C25A C26A H26A 2_575 . 94(5) ?
C25A C26A H26B 2_575 . 114(5) ?
H26A C26A H26B . . 125(7) ?
H1WA O1W H1WB . . 104.5 ?
H2WA O2W H2WB . . 109.4 ?
H3WA O3W H3WB . . 104.5 ?
H4WA O4W H4WB . . 104.5 ?
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
Zn1 O1 . 2.020(2) y
Zn1 O2 2_566 2.0249(19) y
Zn1 O3 1_455 2.0555(19) y
Zn1 N1 . 2.169(2) y
Zn1 N3 . 2.139(2) y
O1 C1 . 1.262(3) ?
O2 C1 . 1.269(3) ?
O3 C10 . 1.289(3) ?
O4 C10 . 1.236(3) ?
O5 C16 . 1.238(4) ?
O6 C24 . 1.207(4) ?
N1 C11 . 1.341(4) ?
N1 C15 . 1.341(4) ?
N2 C16 . 1.334(4) ?
N2 C17 . 1.462(4) ?
N2 C18 . 1.466(4) ?
N3 C19 . 1.337(4) ?
N3 C23 . 1.326(4) ?
N4 C24 . 1.340(13) ?
N4 C25 . 1.486(10) ?
N4 C26 . 1.494(10) ?
N4A C24 . 1.343(12) ?
N4A C25A . 1.451(10) ?
N4A C26A . 1.454(10) ?
C1 C2 . 1.475(4) ?
C2 H2 . 0.9500 ?
C2 C3 . 1.328(4) ?
C3 H3 . 0.9500 ?
C3 C4 . 1.473(4) ?
C4 C5 . 1.400(4) ?
C4 C9 . 1.409(4) ?
C5 H5 . 0.9500 ?
C5 C6 . 1.378(4) ?
C6 H6 . 0.9500 ?
C6 C7 . 1.384(4) ?
C7 H7 . 0.9500 ?
C7 C8 . 1.380(4) ?
C8 H8 . 0.9500 ?
C8 C9 . 1.398(4) ?
C9 C10 . 1.508(4) ?
C11 H11 . 0.9500 ?
C11 C12 . 1.387(4) ?
C12 H12 . 0.9500 ?
C12 C13 . 1.384(4) ?
C13 C14 . 1.394(4) ?
C13 C16 . 1.499(4) ?
C14 H14 . 0.9500 ?
C14 C15 . 1.375(4) ?
C15 H15 . 0.9500 ?
C17 H17A . 0.9900 ?
C17 H17B . 0.9900 ?
C17 C18 2_467 1.502(5) ?
C18 H18A . 0.9900 ?
C18 H18B . 0.9900 ?
C19 H19 . 0.9500 ?
C19 C20 . 1.377(5) ?
C20 H20 . 0.9500 ?
C20 C21 . 1.357(5) ?
C21 C22 . 1.373(5) ?
C21 C24 . 1.506(4) ?
C22 H22 . 0.9500 ?
C22 C23 . 1.376(5) ?
C23 H23 . 0.9500 ?
C25 H25A . 0.9900 ?
C25 H25B . 0.9900 ?
C25 C26 2_575 1.11(2) ?
C25A H25C . 0.9900 ?
C25A H25D . 0.9900 ?
C25A C26A 2_575 2.029(19) ?
C26 H26C . 0.9900 ?
C26 H26D . 0.9900 ?
C26A H26A . 1.05(10) ?
C26A H26B . 1.01(9) ?
O1W H1WA . 0.8694 ?
O1W H1WB . 0.8705 ?
O2W H2WA . 0.8702 ?
O2W H2WB . 0.8706 ?
O3W H3WA . 0.8699 ?
O3W H3WB . 0.8704 ?
O4W H4WA . 0.8697 ?
O4W H4WB . 0.8700 ?
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
O2W H2WA O3 1_455 0.87 1.87 2.732(4) 172 yes
O2W H2WB O3W . 0.87 1.92 2.770(7) 165 yes
O3W H3WA O4W . 0.87 1.85 2.585(13) 140 yes
O3W H3WB O5 2_567 0.87 2.08 2.888(5) 154 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
Zn1 O1 C1 O2 . . . . -95.1(5) ?
Zn1 O1 C1 C2 . . . . 85.7(6) ?
Zn1 O2 C1 O1 2_566 . . . 27.7(4) ?
Zn1 O2 C1 C2 2_566 . . . -153.07(19) ?
Zn1 O3 C10 O4 1_655 . . . -10.6(3) ?
Zn1 O3 C10 C9 1_655 . . . 169.00(18) ?
Zn1 N1 C11 C12 . . . . -173.8(2) ?
Zn1 N1 C15 C14 . . . . 174.3(2) ?
Zn1 N3 C19 C20 . . . . -172.3(4) ?
Zn1 N3 C23 C22 . . . . 173.9(3) ?
O1 C1 C2 C3 . . . . -179.8(3) ?
O2 C1 C2 C3 . . . . 0.9(4) ?
N1 C11 C12 C13 . . . . -0.6(4) ?
N3 C19 C20 C21 . . . . -2.3(7) ?
C1 C2 C3 C4 . . . . 175.9(3) ?
C2 C3 C4 C5 . . . . 30.6(4) ?
C2 C3 C4 C9 . . . . -148.3(3) ?
C3 C4 C5 C6 . . . . -174.9(3) ?
C3 C4 C9 C8 . . . . 174.1(2) ?
C3 C4 C9 C10 . . . . -5.3(4) ?
C4 C5 C6 C7 . . . . 0.3(5) ?
C4 C9 C10 O3 . . . . -142.4(3) ?
C4 C9 C10 O4 . . . . 37.1(4) ?
C5 C4 C9 C8 . . . . -4.9(4) ?
C5 C4 C9 C10 . . . . 175.8(3) ?
C5 C6 C7 C8 . . . . -3.9(5) ?
C6 C7 C8 C9 . . . . 3.0(4) ?
C7 C8 C9 C4 . . . . 1.5(4) ?
C7 C8 C9 C10 . . . . -179.2(2) ?
C8 C9 C10 O3 . . . . 38.2(3) ?
C8 C9 C10 O4 . . . . -142.2(3) ?
C9 C4 C5 C6 . . . . 4.0(4) ?
C11 N1 C15 C14 . . . . 0.8(4) ?
C11 C12 C13 C14 . . . . 0.8(4) ?
C11 C12 C13 C16 . . . . -173.5(3) ?
C12 C13 C14 C15 . . . . -0.2(4) ?
C12 C13 C16 O5 . . . . 109.4(3) ?
C12 C13 C16 N2 . . . . -69.6(4) ?
C13 C14 C15 N1 . . . . -0.6(4) ?
C14 C13 C16 O5 . . . . -64.7(4) ?
C14 C13 C16 N2 . . . . 116.2(3) ?
C15 N1 C11 C12 . . . . -0.2(4) ?
C16 N2 C17 C18 . . . 2_467 -132.7(3) ?
C16 N2 C18 C17 . . . 2_467 132.5(3) ?
C16 C13 C14 C15 . . . . 174.1(3) ?
C17 N2 C16 O5 . . . . -176.5(3) ?
C17 N2 C16 C13 . . . . 2.5(5) ?
C17 N2 C18 C17 . . . 2_467 -54.2(4) ?
C18 N2 C16 O5 . . . . -4.0(5) ?
C18 N2 C16 C13 . . . . 175.0(3) ?
C18 N2 C17 C18 . . . 2_467 54.4(4) ?
C19 N3 C23 C22 . . . . 2.3(5) ?
C19 C20 C21 C22 . . . . 3.5(6) ?
C19 C20 C21 C24 . . . . 176.0(4) ?
C20 C21 C22 C23 . . . . -2.0(6) ?
C20 C21 C24 O6 . . . . -75.0(5) ?
C20 C21 C24 N4 . . . . 90.5(6) ?
C20 C21 C24 N4A . . . . 120.4(6) ?
C21 C22 C23 N3 . . . . -0.9(6) ?
C22 C21 C24 O6 . . . . 97.2(5) ?
C22 C21 C24 N4 . . . . -97.4(6) ?
C22 C21 C24 N4A . . . . -67.5(7) ?
C23 N3 C19 C20 . . . . -0.7(6) ?
C24 N4 C25 C26 . . . 2_575 168.1(12) ?
C24 N4 C26 C25 . . . 2_575 -168.1(14) ?
C24 N4A C25A C26A . . . 2_575 -100.9(10) ?
C24 N4A C26A C25A . . . 2_575 100.1(9) ?
C24 C21 C22 C23 . . . . -174.3(3) ?
C25 N4 C24 O6 . . . . -14.5(10) ?
C25 N4 C24 C21 . . . . -179.6(6) ?
C25 N4 C26 C25 . . . 2_575 29.8(17) ?
C25A N4A C24 O6 . . . . -175.9(7) ?
C25A N4A C24 C21 . . . . -11.5(11) ?
C25A N4A C26A C25A . . . 2_575 -70.2(9) ?
C26 N4 C24 O6 . . . . -176.1(7) ?
C26 N4 C24 C21 . . . . 18.8(11) ?
C26 N4 C25 C26 . . . 2_575 -28.5(16) ?
C26A N4A C24 O6 . . . . 15.2(11) ?
C26A N4A C24 C21 . . . . 179.7(7) ?
C26A N4A C25A C26A . . . 2_575 69.0(10) ?
