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#$Date: 2022-10-21 11:56:45 +0300 (Fri, 21 Oct 2022) $
#$Revision: 278699 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/59/8105932.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_8105932
loop_
_publ_author_name
'Wang, Yu-Fang'
'Zhang, Yong-Hua'
_publ_section_title
;
 Crystal structure of catena-poly[(\m2-isophthalato-\k2
 O:O′)-(2,5-di(pyrazin-2-yl)-4,4′-bipyridine-κ3
 N,N′,N′′)zinc(II)] --- water (2/5), C26H21N6O6.5Zn
;
_journal_issue                   5
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1043
_journal_page_last               1045
_journal_paper_doi               10.1515/ncrs-2019-0250
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C26 H16 N6 O4 Zn, 2.5(H2 O)'
_chemical_formula_sum            'C26 H21 N6 O6.5 Zn'
_chemical_formula_weight         586.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 99.5396(16)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.3123(3)
_cell_length_b                   8.97463(15)
_cell_length_c                   30.1437(5)
_cell_measurement_reflns_used    20949
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5650
_cell_measurement_theta_min      3.8600
_cell_volume                     4885.49(14)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -43.00  52.00   1.00   10.00    --  -15.84  77.00-150.00   95
  2  ω    -10.00  84.00   1.00   10.00    --   16.93  77.00  90.00   94
  3  ω      0.00  84.00   1.00   10.00    --   16.93  57.00  30.00   84
  4  ω    -51.00  44.00   1.00   10.00    --   16.93 -77.00-180.00   95
  5  ω    -10.00  84.00   1.00   10.00    --   16.93  77.00 -60.00   94
  6  ω      0.00  84.00   1.00   10.00    --   16.93  57.00-150.00   84
  7  ω     35.00  89.00   1.00   10.00    --   16.93 178.00-180.00   54
  8  ω    -20.00  56.00   1.00   10.00    --   16.93 -99.00 -60.00   76
  9  ω    -20.00  56.00   1.00   10.00    --   16.93 -99.00  60.00   76
 10  ω     34.00  90.00   1.00   10.00    --   16.93-178.00  90.00   56
 11  ω    -20.00  56.00   1.00   10.00    --   16.93 -99.00 150.00   76
 12  ω     -2.00  86.00   1.00   10.00    --   16.93  38.00 -60.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0217530000
_diffrn_orient_matrix_UB_12      0.0039994000
_diffrn_orient_matrix_UB_13      -0.0173575000
_diffrn_orient_matrix_UB_21      0.0296002000
_diffrn_orient_matrix_UB_22      -0.0359587000
_diffrn_orient_matrix_UB_23      0.0141493000
_diffrn_orient_matrix_UB_31      -0.0139160000
_diffrn_orient_matrix_UB_32      -0.0702747000
_diffrn_orient_matrix_UB_33      -0.0082274000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            45759
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.496
_diffrn_reflns_theta_min         3.249
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.065
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_description       block
_exptl_crystal_F_000             2408
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         4533
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0352
_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)+(0.0168P)²+10.4065P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0746
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4224
_reflns_number_total             4533
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2019-0250_suppl.cif
_cod_data_source_block           w102
_cod_original_cell_volume        4885.51(14)
_cod_original_formula_sum        'C26 H21 N6 O6.50 Zn'
_cod_database_code               8105932
_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.
;
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: H2AA(0.5) H2AB(0.5)
3.a Free rotating group:
 O5(H5A,H5B), O2AA(H2AA,H2AB), O6(H6A,H6B)
3.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C1(H1), C2(H2), C3(H3), C17(H17), C18(H18), C8(H8), C6(H6),
 C11(H11), C12(H12), C13(H13), C14(H14), C25(H25), C24(H24), C23(H23), C21(H21)
;
_olex2_date_sample_data_collection 2018-06-07
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.258
_oxdiff_exptl_absorpt_empirical_full_min 0.630
loop_
_space_group_symop_operation_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_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
C1 C 0.39092(14) 0.0296(3) 0.39115(9) 0.0331(6) Uani 1 1 d . . . . .
H1 H 0.4059 0.0142 0.4218 0.040 Uiso 1 1 calc R . . . .
C2 C 0.35450(15) -0.0828(3) 0.36537(9) 0.0368(6) Uani 1 1 d . . . . .
H2 H 0.3448 -0.1716 0.3792 0.044 Uiso 1 1 calc R . . . .
C3 C 0.34805(15) 0.0622(3) 0.30337(9) 0.0335(6) Uani 1 1 d . . . . .
H3 H 0.3339 0.0765 0.2726 0.040 Uiso 1 1 calc R . . . .
C4 C 0.38415(13) 0.1768(3) 0.32890(8) 0.0243(5) Uani 1 1 d . . . . .
C5 C 0.40075(12) 0.3254(3) 0.31115(8) 0.0235(5) Uani 1 1 d . . . . .
C6 C 0.37706(13) 0.3726(3) 0.26734(8) 0.0270(5) Uani 1 1 d . . . . .
H6 H 0.3515 0.3080 0.2461 0.032 Uiso 1 1 calc R . . . .
C7 C 0.39208(13) 0.5181(3) 0.25558(8) 0.0243(5) Uani 1 1 d . . . . .
C8 C 0.43245(13) 0.6099(3) 0.28784(8) 0.0251(5) Uani 1 1 d . . . . .
H8 H 0.4444 0.7067 0.2806 0.030 Uiso 1 1 calc R . . . .
C9 C 0.45456(12) 0.5548(3) 0.33091(8) 0.0218(5) Uani 1 1 d . . . . .
C10 C 0.36217(13) 0.5730(3) 0.20966(8) 0.0264(5) Uani 1 1 d . . . . .
C11 C 0.33255(15) 0.7148(3) 0.20257(9) 0.0356(6) Uani 1 1 d . . . . .
H11 H 0.3343 0.7814 0.2263 0.043 Uiso 1 1 calc R . . . .
C12 C 0.30034(17) 0.7553(3) 0.15958(10) 0.0447(7) Uani 1 1 d . . . . .
H12 H 0.2802 0.8503 0.1554 0.054 Uiso 1 1 calc R . . . .
C13 C 0.32754(15) 0.5342(3) 0.13091(9) 0.0374(6) Uani 1 1 d . . . . .
H13 H 0.3273 0.4719 0.1062 0.045 Uiso 1 1 calc R . . . .
C14 C 0.36044(14) 0.4819(3) 0.17251(8) 0.0294(6) Uani 1 1 d . . . . .
H14 H 0.3811 0.3871 0.1755 0.035 Uiso 1 1 calc R . . . .
C15 C 0.49467(12) 0.6432(3) 0.36902(8) 0.0245(5) Uani 1 1 d . . . . .
C16 C 0.52144(14) 0.7854(3) 0.36500(9) 0.0347(6) Uani 1 1 d . . . . .
H16 H 0.5163 0.8283 0.3366 0.042 Uiso 1 1 calc R . . . .
C17 C 0.53604(15) 0.6532(3) 0.44474(9) 0.0389(6) Uani 1 1 d . . . . .
H17 H 0.5424 0.6099 0.4732 0.047 Uiso 1 1 calc R . . . .
C18 C 0.56139(18) 0.7951(3) 0.43988(10) 0.0516(8) Uani 1 1 d . . . . .
H18 H 0.5844 0.8456 0.4653 0.062 Uiso 1 1 calc R . . . .
C19 C 0.32661(12) 0.4814(3) 0.42720(8) 0.0260(5) Uani 1 1 d . . . . .
C20 C 0.26596(12) 0.5188(3) 0.45334(8) 0.0247(5) Uani 1 1 d . . . . .
C21 C 0.20593(12) 0.6030(3) 0.43338(8) 0.0255(5) Uani 1 1 d . . . . .
H21 H 0.2034 0.6349 0.4038 0.031 Uiso 1 1 calc R . . . .
C22 C 0.14966(12) 0.6402(3) 0.45696(8) 0.0244(5) Uani 1 1 d . . . . .
C23 C 0.15469(14) 0.5952(3) 0.50135(8) 0.0346(6) Uani 1 1 d . . . . .
H23 H 0.1186 0.6241 0.5180 0.042 Uiso 1 1 calc R . . . .
C24 C 0.21324(15) 0.5074(4) 0.52098(9) 0.0440(8) Uani 1 1 d . . . . .
H24 H 0.2154 0.4743 0.5504 0.053 Uiso 1 1 calc R . . . .
C25 C 0.26845(14) 0.4688(3) 0.49710(9) 0.0364(6) Uani 1 1 d . . . . .
H25 H 0.3075 0.4090 0.5104 0.044 Uiso 1 1 calc R . . . .
C26 C 0.08247(13) 0.7206(3) 0.43355(8) 0.0267(5) Uani 1 1 d . . . . .
N1 N 0.40518(11) 0.1597(2) 0.37331(6) 0.0262(4) Uani 1 1 d . . . . .
N2 N 0.33277(13) -0.0680(2) 0.32119(8) 0.0376(5) Uani 1 1 d . . . . .
N3 N 0.43827(10) 0.4159(2) 0.34187(6) 0.0214(4) Uani 1 1 d . . . . .
N4 N 0.50255(11) 0.5769(2) 0.40954(6) 0.0268(4) Uani 1 1 d . . . . .
N5 N 0.55438(14) 0.8635(3) 0.40024(8) 0.0483(6) Uani 1 1 d . . . . .
N6 N 0.29629(13) 0.6672(3) 0.12375(8) 0.0435(6) Uani 1 1 d . . . . .
O1 O 0.37827(9) 0.3969(2) 0.44632(6) 0.0313(4) Uani 1 1 d . . . . .
O2 O 0.32497(10) 0.5351(2) 0.38918(6) 0.0431(5) Uani 1 1 d . . . . .
O2AA O 0.5000 0.9294(3) 0.2500 0.0572(8) Uani 1 2 d S T P . .
H2AA H 0.5237 0.9698 0.2736 0.086 Uiso 0.5 1 d G . . . .
H2AB H 0.4721 0.9936 0.2350 0.086 Uiso 0.5 1 d G . . . .
O3 O 0.03167(9) 0.7524(2) 0.45617(6) 0.0354(4) Uani 1 1 d . . . . .
O4 O 0.07727(10) 0.7540(2) 0.39328(6) 0.0379(5) Uani 1 1 d . . . . .
O5 O 0.09167(13) 0.5961(3) 0.31410(7) 0.0584(6) Uani 1 1 d . . . . .
H5A H 0.1380 0.6023 0.3143 0.088 Uiso 1 1 d G . . . .
H5B H 0.0817 0.6268 0.3391 0.088 Uiso 1 1 d G . . . .
O6 O 0.24536(12) 0.6419(3) 0.30920(7) 0.0514(5) Uani 1 1 d . . . . .
H6A H 0.2664 0.5951 0.3324 0.077 Uiso 1 1 d G . . . .
H6B H 0.2691 0.7216 0.3062 0.077 Uiso 1 1 d G . . . .
Zn1 Zn 0.45682(2) 0.35481(3) 0.40997(2) 0.02426(9) Uani 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'
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
O1 Zn1 O3 100.28(7) . 3_545
O1 Zn1 N1 97.96(7) . .
O1 Zn1 N3 118.43(7) . .
O1 Zn1 N4 98.31(7) . .
O1 Zn1 C26 129.03(7) . 3_545
O3 Zn1 N1 99.88(8) 3_545 .
O3 Zn1 N3 141.25(7) 3_545 .
O3 Zn1 N4 101.85(8) 3_545 .
O3 Zn1 C26 28.76(7) 3_545 3_545
N1 Zn1 C26 93.22(7) . 3_545
N3 Zn1 N1 74.32(7) . .
N3 Zn1 N4 75.72(7) . .
N3 Zn1 C26 112.49(7) . 3_545
N4 Zn1 N1 149.94(7) . .
N4 Zn1 C26 95.91(7) . 3_545
C19 O1 Zn1 114.58(15) . .
C26 O3 Zn1 101.93(15) . 3_455
C1 N1 Zn1 126.37(17) . .
C1 N1 C4 117.5(2) . .
C4 N1 Zn1 116.12(16) . .
C2 N2 C3 116.2(2) . .
C9 N3 Zn1 118.63(15) . .
C5 N3 Zn1 120.12(15) . .
C5 N3 C9 120.5(2) . .
C17 N4 Zn1 126.85(18) . .
C17 N4 C15 117.7(2) . .
C15 N4 Zn1 115.45(15) . .
C18 N5 C16 115.9(2) . .
C13 N6 C12 116.0(2) . .
N5 C16 H16 118.7 . .
N5 C16 C15 122.5(3) . .
C15 C16 H16 118.7 . .
N1 C1 H1 119.2 . .
N1 C1 C2 121.6(2) . .
C2 C1 H1 119.2 . .
N2 C2 C1 121.9(2) . .
N2 C2 H2 119.1 . .
C1 C2 H2 119.1 . .
N2 C3 H3 118.7 . .
N2 C3 C4 122.6(2) . .
C4 C3 H3 118.7 . .
N1 C4 C3 120.2(2) . .
N1 C4 C5 114.8(2) . .
C3 C4 C5 125.0(2) . .
N4 C17 H17 119.5 . .
N4 C17 C18 120.9(3) . .
C18 C17 H17 119.5 . .
N5 C18 C17 122.7(3) . .
N5 C18 H18 118.6 . .
C17 C18 H18 118.6 . .
N4 C15 C16 120.2(2) . .
N4 C15 C9 115.5(2) . .
C16 C15 C9 124.3(2) . .
N3 C9 C15 114.1(2) . .
N3 C9 C8 121.5(2) . .
C8 C9 C15 124.3(2) . .
C9 C8 H8 120.6 . .
C9 C8 C7 118.9(2) . .
C7 C8 H8 120.6 . .
C8 C7 C6 118.8(2) . .
C8 C7 C10 121.7(2) . .
C6 C7 C10 119.4(2) . .
C7 C6 H6 120.5 . .
C5 C6 C7 119.0(2) . .
C5 C6 H6 120.5 . .
N3 C5 C4 114.1(2) . .
N3 C5 C6 121.3(2) . .
C6 C5 C4 124.5(2) . .
C11 C10 C7 121.5(2) . .
C14 C10 C7 120.9(2) . .
C14 C10 C11 117.5(2) . .
C10 C11 H11 120.6 . .
C12 C11 C10 118.8(3) . .
C12 C11 H11 120.6 . .
N6 C12 C11 124.3(3) . .
N6 C12 H12 117.9 . .
C11 C12 H12 117.9 . .
N6 C13 H13 117.8 . .
N6 C13 C14 124.4(3) . .
C14 C13 H13 117.8 . .
C10 C14 H14 120.6 . .
C13 C14 C10 118.9(2) . .
C13 C14 H14 120.6 . .
O1 C19 C20 117.0(2) . .
O2 C19 O1 123.5(2) . .
O2 C19 C20 119.4(2) . .
C25 C20 C19 121.0(2) . .
C21 C20 C19 119.7(2) . .
C21 C20 C25 119.2(2) . .
C20 C25 H25 119.9 . .
C24 C25 C20 120.2(2) . .
C24 C25 H25 119.9 . .
C25 C24 H24 119.9 . .
C25 C24 C23 120.2(2) . .
C23 C24 H24 119.9 . .
C24 C23 H23 119.9 . .
C24 C23 C22 120.2(2) . .
C22 C23 H23 119.9 . .
C23 C22 C21 119.2(2) . .
C23 C22 C26 120.9(2) . .
C21 C22 C26 119.8(2) . .
C20 C21 H21 119.6 . .
C22 C21 C20 120.8(2) . .
C22 C21 H21 119.6 . .
O3 C26 Zn1 49.31(11) . 3_455
O3 C26 C22 118.1(2) . .
O4 C26 Zn1 72.43(13) . 3_455
O4 C26 O3 121.7(2) . .
O4 C26 C22 120.1(2) . .
C22 C26 Zn1 167.44(17) . 3_455
H5A O5 H5B 109.4 . .
H2AA O2AA H2AB 109.5 . .
H6A O6 H6B 109.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.9836(16) .
Zn1 O3 2.0072(17) 3_545
Zn1 N1 2.199(2) .
Zn1 N3 2.0975(18) .
Zn1 N4 2.163(2) .
Zn1 C26 2.590(2) 3_545
O1 C19 1.273(3) .
O2 C19 1.239(3) .
O3 Zn1 2.0072(17) 3_455
O3 C26 1.274(3) .
O4 C26 1.238(3) .
N1 C1 1.330(3) .
N1 C4 1.339(3) .
N2 C2 1.332(3) .
N2 C3 1.335(3) .
N3 C9 1.336(3) .
N3 C5 1.333(3) .
N4 C17 1.325(3) .
N4 C15 1.345(3) .
N5 C16 1.331(3) .
N5 C18 1.331(4) .
N6 C12 1.331(4) .
N6 C13 1.326(4) .
C16 H16 0.9300 .
C16 C15 1.380(4) .
C1 H1 0.9300 .
C1 C2 1.376(4) .
C2 H2 0.9300 .
C3 H3 0.9300 .
C3 C4 1.385(3) .
C4 C5 1.488(3) .
C17 H17 0.9300 .
C17 C18 1.372(4) .
C18 H18 0.9300 .
C15 C9 1.486(3) .
C9 C8 1.386(3) .
C8 H8 0.9300 .
C8 C7 1.390(3) .
C7 C6 1.393(3) .
C7 C10 1.486(3) .
C6 H6 0.9300 .
C6 C5 1.386(3) .
C10 C11 1.385(4) .
C10 C14 1.383(3) .
C11 H11 0.9300 .
C11 C12 1.381(4) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C13 C14 1.380(3) .
C14 H14 0.9300 .
C19 C20 1.502(3) .
C20 C25 1.387(3) .
C20 C21 1.386(3) .
C25 H25 0.9300 .
C25 C24 1.379(4) .
C24 H24 0.9300 .
C24 C23 1.382(4) .
C23 H23 0.9300 .
C23 C22 1.386(3) .
C22 C21 1.386(3) .
C22 C26 1.498(3) .
C21 H21 0.9300 .
C26 Zn1 2.590(2) 3_455
O5 H5A 0.8500 .
O5 H5B 0.8508 .
O2AA H2AA 0.8504 .
O2AA H2AB 0.8496 .
O6 H6A 0.8502 .
O6 H6B 0.8506 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5A O6 0.85 2.03 2.872(3) 172.1 .
O5 H5B O4 0.85 2.00 2.825(3) 161.8 .
O2AA H2AA O5 0.85 1.95 2.777(3) 162.4 3
O2AA H2AB O5 0.85 1.96 2.777(3) 162.4 4
O6 H6A O2 0.85 1.94 2.773(3) 166.1 .
