#------------------------------------------------------------------------------
#$Date: 2018-06-07 07:54:15 +0300 (Thu, 07 Jun 2018) $
#$Revision: 208161 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/33/7003375.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_7003375
loop_
_publ_author_name
'Habib, Hesham A.'
'Sanchiz, Joaquin'
'Janiak, Christoph'
_publ_section_title
;
 Mixed-ligand coordination polymers from
 1,2-bis(1,2,4-triazol-4-yl)ethane and benzene-1,3,5-tricarboxylate:
 Trinuclear nickel or zinc secondary building units for
 three-dimensional networks with crystal-to-crystal transformation upon
 dehydration
;
_journal_issue                   13
_journal_name_full               'Dalton Transactions'
_journal_page_first              1734
_journal_page_last               1744
_journal_paper_doi               10.1039/b715812b
_journal_year                    2008
_chemical_formula_moiety         'C24 H18 N6 O14 Zn3, 2(H2 O)'
_chemical_formula_sum            'C24 H22 N6 O16 Zn3'
_chemical_formula_weight         846.65
_chemical_name_systematic
;
Diaqua-bis(μ4-benzene-1,3,5-tricarboxylato)-
bis(μ4-1,2-bis(1,2,4-triazol-4-yl)ethane)-trizinc(II) dihydrate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.0470(10)
_cell_angle_beta                 105.8250(10)
_cell_angle_gamma                110.9600(10)
_cell_formula_units_Z            2
_cell_length_a                   11.8109(2)
_cell_length_b                   11.9995(2)
_cell_length_c                   12.4175(3)
_cell_measurement_temperature    203(2)
_cell_volume                     1394.08(5)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector'
_diffrn_measurement_method       '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  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26451
_diffrn_reflns_theta_full        26.60
_diffrn_reflns_theta_max         26.60
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    2.655
_exptl_absorpt_correction_T_max  0.5030
_exptl_absorpt_correction_T_min  0.4165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         5757
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0440P)²+0.0306P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0793
_reflns_number_gt                4726
_reflns_number_total             5757
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b715812b.txt
_cod_data_source_block           m149
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-07

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7003375
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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 0.61844(3) 1.28660(2) 0.33309(2) 0.01488(8) Uani 1 1 d . . .
Zn2 Zn 0.25340(2) 1.01230(2) 0.25243(2) 0.01359(8) Uani 1 1 d . . .
Zn3 Zn -0.10340(3) 0.71081(2) 0.16801(2) 0.01481(8) Uani 1 1 d . . .
O1 O 0.39911(17) 1.10857(16) 0.43664(15) 0.0189(4) Uani 1 1 d . . .
H1A H 0.474(3) 1.132(3) 0.442(3) 0.028 Uiso 1 1 d . . .
H1B H 0.387(3) 1.060(3) 0.483(2) 0.028 Uiso 1 1 d . . .
O2 O 0.10280(17) 0.92427(17) 0.06996(16) 0.0213(4) Uani 1 1 d D . .
H2A H 0.033(3) 0.919(3) 0.069(3) 0.032 Uiso 1 1 d D . .
H2B H 0.122(3) 0.973(3) 0.027(3) 0.032 Uiso 1 1 d . . .
N1 N 0.44917(19) 1.30843(18) 0.31310(17) 0.0161(4) Uani 1 1 d . . .
N2 N 0.31675(19) 1.21505(18) 0.27150(18) 0.0166(4) Uani 1 1 d . . .
N3 N 0.33154(19) 1.41232(18) 0.30983(17) 0.0167(4) Uani 1 1 d . . .
N4 N 0.20571(19) 0.81640(18) 0.23830(18) 0.0156(4) Uani 1 1 d . . .
N5 N 0.07756(18) 0.71185(18) 0.19396(18) 0.0163(4) Uani 1 1 d . . .
N6 N 0.21744(19) 0.63256(18) 0.21279(17) 0.0156(4) Uani 1 1 d . . .
C1 C 0.4553(2) 1.4253(2) 0.3351(2) 0.0190(5) Uani 1 1 d . . .
H1 H 0.5343 1.5063 0.3641 0.023 Uiso 1 1 calc R . .
C2 C 0.2485(2) 1.2802(2) 0.2706(2) 0.0175(5) Uani 1 1 d . . .
H2 H 0.1551 1.2409 0.2461 0.021 Uiso 1 1 calc R . .
C3 C 0.2965(3) 1.5206(2) 0.3247(2) 0.0204(5) Uani 1 1 d . . .
H3A H 0.3718 1.6063 0.3968 0.024 Uiso 1 1 calc R . .
H3B H 0.2172 1.4992 0.3418 0.024 Uiso 1 1 calc R . .
C4 C 0.2877(2) 0.7662(2) 0.2488(2) 0.0165(5) Uani 1 1 d . . .
H4 H 0.3815 0.8156 0.2771 0.020 Uiso 1 1 calc R . .
C5 C 0.0879(2) 0.6030(2) 0.1796(2) 0.0179(5) Uani 1 1 d . . .
H5 H 0.0153 0.5170 0.1503 0.021 Uiso 1 1 calc R . .
C6 C 0.2665(3) 0.5347(2) 0.2044(2) 0.0201(5) Uani 1 1 d . . .
H6A H 0.3487 0.5653 0.1922 0.024 Uiso 1 1 calc R . .
H6B H 0.1980 0.4465 0.1311 0.024 Uiso 1 1 calc R . .
O11 O 0.59143(16) 1.13150(15) 0.19591(14) 0.0176(3) Uani 1 1 d . . .
O12 O 0.38669(16) 0.99475(16) 0.16867(15) 0.0211(4) Uani 1 1 d . . .
O13 O 0.19644(16) 0.50161(16) -0.06995(17) 0.0259(4) Uani 1 1 d . . .
O14 O 0.29021(19) 0.41523(16) -0.17572(16) 0.0325(4) Uani 1 1 d . . .
O15 O 0.80344(16) 0.72821(16) 0.01972(15) 0.0215(4) Uani 1 1 d . . .
O16 O 0.87107(16) 0.94326(16) 0.06529(16) 0.0215(4) Uani 1 1 d . . .
O21 O 0.26480(17) 1.51857(16) 0.57778(17) 0.0260(4) Uani 1 1 d . . .
O22 O 0.14535(19) 1.57458(17) 0.67220(17) 0.0340(4) Uani 1 1 d . . .
O23 O -0.34763(16) 1.22009(15) 0.46248(15) 0.0185(3) Uani 1 1 d . . .
O24 O -0.38986(16) 1.00907(16) 0.41376(15) 0.0210(4) Uani 1 1 d . . .
O25 O -0.07052(16) 0.87630(15) 0.30109(15) 0.0190(3) Uani 1 1 d . . .
O26 O 0.12425(17) 1.03539(16) 0.33077(16) 0.0247(4) Uani 1 1 d . . .
C11 C 0.5050(2) 0.8970(2) 0.0827(2) 0.0139(4) Uani 1 1 d . . .
C12 C 0.3962(2) 0.7661(2) 0.0208(2) 0.0156(5) Uani 1 1 d . . .
H12 H 0.3123 0.7523 0.0196 0.019 Uiso 1 1 calc R . .
C13 C 0.4106(2) 0.6559(2) -0.0390(2) 0.0162(5) Uani 1 1 d . . .
C14 C 0.5359(2) 0.6749(2) -0.0351(2) 0.0169(5) Uani 1 1 d . . .
H14 H 0.5465 0.5999 -0.0732 0.020 Uiso 1 1 calc R . .
C15 C 0.6453(2) 0.8061(2) 0.0259(2) 0.0151(5) Uani 1 1 d . . .
C16 C 0.6292(2) 0.9170(2) 0.0832(2) 0.0140(4) Uani 1 1 d . . .
H16 H 0.7020 1.0053 0.1221 0.017 Uiso 1 1 calc R . .
C17 C 0.4910(2) 1.0154(2) 0.1535(2) 0.0135(4) Uani 1 1 d . . .
C18 C 0.2931(2) 0.5162(2) -0.0999(2) 0.0215(5) Uani 1 1 d . . .
C19 C 0.7830(2) 0.8289(2) 0.0376(2) 0.0164(5) Uani 1 1 d . . .
C21 C 0.0569(2) 1.3413(2) 0.5325(2) 0.0158(5) Uani 1 1 d . . .
C22 C -0.0724(2) 1.3045(2) 0.5236(2) 0.0161(5) Uani 1 1 d . . .
H22 H -0.0933 1.3715 0.5611 0.019 Uiso 1 1 calc R . .
C23 C -0.1711(2) 1.1683(2) 0.4590(2) 0.0144(4) Uani 1 1 d . . .
C24 C -0.1400(2) 1.0690(2) 0.4038(2) 0.0138(4) Uani 1 1 d . . .
H24 H -0.2060 0.9771 0.3623 0.017 Uiso 1 1 calc R . .
C25 C -0.0124(2) 1.1048(2) 0.4097(2) 0.0144(4) Uani 1 1 d . . .
C26 C 0.0864(2) 1.2417(2) 0.4740(2) 0.0159(5) Uani 1 1 d . . .
H26 H 0.1730 1.2665 0.4779 0.019 Uiso 1 1 calc R . .
C27 C 0.1610(2) 1.4889(2) 0.6005(2) 0.0205(5) Uani 1 1 d . . .
C28 C -0.3123(2) 1.1271(2) 0.4433(2) 0.0154(5) Uani 1 1 d . . .
C29 C 0.0173(2) 0.9978(2) 0.3423(2) 0.0150(4) Uani 1 1 d . . .
O3 O 0.0254(2) 1.6831(2) 0.8191(2) 0.0494(6) Uani 1 1 d . . .
H3C H 0.073(4) 1.667(4) 0.783(4) 0.074 Uiso 1 1 d . . .
H3D H 0.081(4) 1.753(4) 0.888(4) 0.074 Uiso 1 1 d . . .
O4 O 0.4109(3) 0.3097(2) -0.3178(3) 0.0549(7) Uani 1 1 d D . .
H4A H 0.361(4) 0.234(3) -0.376(4) 0.082 Uiso 1 1 d D . .
H4B H 0.371(4) 0.326(4) -0.279(4) 0.082 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'
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
_geom_angle_publ_flag
O11 Zn1 O21 138.41(7) . 2_686 ?
O11 Zn1 O23 95.11(6) . 1_655 ?
O21 Zn1 O23 106.87(7) 2_686 1_655 ?
O11 Zn1 N1 115.13(7) . . ?
O21 Zn1 N1 91.21(7) 2_686 . ?
O23 Zn1 N1 108.34(7) 1_655 . ?
O1 Zn2 O26 85.94(7) . . ?
O1 Zn2 O2 176.43(6) . . ?
O26 Zn2 O2 91.52(7) . . ?
O1 Zn2 O12 94.92(7) . . ?
O26 Zn2 O12 177.50(6) . . ?
O2 Zn2 O12 87.51(7) . . ?
O1 Zn2 N4 91.97(7) . . ?
O26 Zn2 N4 94.53(7) . . ?
O2 Zn2 N4 90.74(7) . . ?
O12 Zn2 N4 87.78(6) . . ?
O1 Zn2 N2 85.53(7) . . ?
O26 Zn2 N2 88.44(7) . . ?
O2 Zn2 N2 91.88(7) . . ?
O12 Zn2 N2 89.29(6) . . ?
N4 Zn2 N2 175.98(6) . . ?
O25 Zn3 O15 97.90(6) . 1_455 ?
O25 Zn3 N5 109.55(7) . . ?
O15 Zn3 N5 118.18(7) 1_455 . ?
O25 Zn3 O13 150.98(7) . 2_565 ?
O15 Zn3 O13 95.04(6) 1_455 2_565 ?
N5 Zn3 O13 86.57(7) . 2_565 ?
O25 Zn3 O14 92.47(6) . 2_565 ?
O15 Zn3 O14 96.33(7) 1_455 2_565 ?
N5 Zn3 O14 134.58(7) . 2_565 ?
O13 Zn3 O14 60.25(6) 2_565 2_565 ?
O25 Zn3 C18 122.19(8) . 2_565 ?
O15 Zn3 C18 94.73(7) 1_455 2_565 ?
N5 Zn3 C18 113.04(7) . 2_565 ?
O13 Zn3 C18 30.41(7) 2_565 2_565 ?
O14 Zn3 C18 29.95(7) 2_565 2_565 ?
Zn2 O1 H1A 113(2) . . ?
Zn2 O1 H1B 115.9(16) . . ?
H1A O1 H1B 107(2) . . ?
Zn2 O2 H2A 112(2) . . ?
Zn2 O2 H2B 113.8(17) . . ?
H2A O2 H2B 103(2) . . ?
C1 N1 N2 107.75(18) . . ?
C1 N1 Zn1 121.02(16) . . ?
N2 N1 Zn1 131.13(13) . . ?
C2 N2 N1 106.57(18) . . ?
C2 N2 Zn2 128.87(15) . . ?
N1 N2 Zn2 123.41(13) . . ?
C1 N3 C2 105.41(18) . . ?
C1 N3 C3 126.59(19) . . ?
C2 N3 C3 128.0(2) . . ?
C4 N4 N5 107.00(17) . . ?
C4 N4 Zn2 126.50(15) . . ?
N5 N4 Zn2 125.56(13) . . ?
C5 N5 N4 107.22(18) . . ?
C5 N5 Zn3 121.43(15) . . ?
N4 N5 Zn3 131.06(13) . . ?
C5 N6 C4 105.70(18) . . ?
C5 N6 C6 125.33(19) . . ?
C4 N6 C6 128.91(19) . . ?
N1 C1 N3 109.9(2) . . ?
N1 C1 H1 125.1 . . ?
N3 C1 H1 125.1 . . ?
N2 C2 N3 110.4(2) . . ?
N2 C2 H2 124.8 . . ?
N3 C2 H2 124.8 . . ?
N3 C3 C6 109.69(18) . 1_565 ?
N3 C3 H3A 109.7 . . ?
C6 C3 H3A 109.7 1_565 . ?
N3 C3 H3B 109.7 . . ?
C6 C3 H3B 109.7 1_565 . ?
H3A C3 H3B 108.2 . . ?
N4 C4 N6 110.0(2) . . ?
N4 C4 H4 125.0 . . ?
N6 C4 H4 125.0 . . ?
N5 C5 N6 110.06(19) . . ?
N5 C5 H5 125.0 . . ?
N6 C5 H5 125.0 . . ?
N6 C6 C3 110.21(18) . 1_545 ?
N6 C6 H6A 109.6 . . ?
C3 C6 H6A 109.6 1_545 . ?
N6 C6 H6B 109.6 . . ?
C3 C6 H6B 109.6 1_545 . ?
H6A C6 H6B 108.1 . . ?
C17 O11 Zn1 120.22(14) . . ?
C17 O12 Zn2 161.87(16) . . ?
C18 O13 Zn3 92.36(14) . 2_565 ?
C18 O14 Zn3 86.95(15) . 2_565 ?
C19 O15 Zn3 119.72(14) . 1_655 ?
C27 O21 Zn1 109.52(15) . 2_686 ?
C28 O23 Zn1 120.14(13) . 1_455 ?
C29 O25 Zn3 129.42(15) . . ?
C29 O26 Zn2 155.38(16) . . ?
C12 C11 C16 119.5(2) . . ?
C12 C11 C17 120.4(2) . . ?
C16 C11 C17 120.06(19) . . ?
C13 C12 C11 120.6(2) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 120.2(2) . . ?
C12 C13 C18 119.1(2) . . ?
C14 C13 C18 120.6(2) . . ?
C15 C14 C13 119.6(2) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C16 C15 C14 119.9(2) . . ?
C16 C15 C19 119.4(2) . . ?
C14 C15 C19 120.6(2) . . ?
C11 C16 C15 120.2(2) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
O12 C17 O11 125.2(2) . . ?
O12 C17 C11 119.32(19) . . ?
O11 C17 C11 115.50(19) . . ?
O14 C18 O13 120.0(2) . . ?
O14 C18 C13 122.0(2) . . ?
O13 C18 C13 118.0(2) . . ?
O14 C18 Zn3 63.10(13) . 2_565 ?
O13 C18 Zn3 57.23(12) . 2_565 ?
C13 C18 Zn3 171.30(16) . 2_565 ?
O16 C19 O15 123.4(2) . . ?
O16 C19 C15 119.6(2) . . ?
O15 C19 C15 117.0(2) . . ?
C22 C21 C26 119.7(2) . . ?
C22 C21 C27 119.1(2) . . ?
C26 C21 C27 121.1(2) . . ?
C21 C22 C23 120.0(2) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 120.0(2) . . ?
C24 C23 C28 119.1(2) . . ?
C22 C23 C28 120.8(2) . . ?
C25 C24 C23 120.3(2) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 119.5(2) . . ?
C24 C25 C29 120.0(2) . . ?
C26 C25 C29 120.4(2) . . ?
C21 C26 C25 120.3(2) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
O22 C27 O21 122.9(2) . . ?
O22 C27 C21 121.2(2) . . ?
O21 C27 C21 115.9(2) . . ?
O24 C28 O23 122.8(2) . . ?
O24 C28 C23 120.1(2) . . ?
O23 C28 C23 117.14(19) . . ?
O26 C29 O25 125.9(2) . . ?
O26 C29 C25 117.80(19) . . ?
O25 C29 C25 116.30(19) . . ?
H3C O3 H3D 104(4) . . ?
H4A O4 H4B 107(4) . . ?
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
Zn1 O11 1.9175(15) . ?
Zn1 O21 1.9403(16) 2_686 ?
Zn1 O23 2.0232(15) 1_655 ?
Zn1 N1 2.0673(19) . ?
Zn2 O1 2.0578(16) . ?
Zn2 O26 2.0702(16) . ?
Zn2 O2 2.0758(17) . ?
Zn2 O12 2.1428(16) . ?
Zn2 N4 2.1455(17) . ?
Zn2 N2 2.1818(18) . ?
Zn3 O25 1.9445(15) . ?
Zn3 O15 1.9887(15) 1_455 ?
Zn3 N5 2.0676(18) . ?
Zn3 O13 2.1043(16) 2_565 ?
Zn3 O14 2.2331(18) 2_565 ?
Zn3 C18 2.500(2) 2_565 ?
O1 H1A 0.80(3) . ?
O1 H1B 0.95(3) . ?
O2 H2A 0.80(3) . ?
O2 H2B 0.93(3) . ?
N1 C1 1.309(3) . ?
N1 N2 1.377(3) . ?
N2 C2 1.309(3) . ?
N3 C1 1.347(3) . ?
N3 C2 1.355(3) . ?
N3 C3 1.471(3) . ?
N4 C4 1.311(3) . ?
N4 N5 1.380(3) . ?
N5 C5 1.314(3) . ?
N6 C5 1.345(3) . ?
N6 C4 1.355(3) . ?
N6 C6 1.472(3) . ?
C1 H1 0.9400 . ?
C2 H2 0.9400 . ?
C3 C6 1.518(3) 1_565 ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C4 H4 0.9400 . ?
C5 H5 0.9400 . ?
C6 C3 1.518(3) 1_545 ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
O11 C17 1.274(3) . ?
O12 C17 1.247(3) . ?
O13 C18 1.267(3) . ?
O13 Zn3 2.1043(16) 2_565 ?
O14 C18 1.250(3) . ?
O14 Zn3 2.2331(18) 2_565 ?
O15 C19 1.277(3) . ?
O15 Zn3 1.9887(15) 1_655 ?
O16 C19 1.248(3) . ?
O21 C27 1.285(3) . ?
O21 Zn1 1.9403(16) 2_686 ?
O22 C27 1.230(3) . ?
O23 C28 1.300(3) . ?
O23 Zn1 2.0232(15) 1_455 ?
O24 C28 1.237(3) . ?
O25 C29 1.267(3) . ?
O26 C29 1.246(3) . ?
C11 C12 1.392(3) . ?
C11 C16 1.397(3) . ?
C11 C17 1.500(3) . ?
C12 C13 1.385(3) . ?
C12 H12 0.9400 . ?
C13 C14 1.399(3) . ?
C13 C18 1.498(3) . ?
C14 C15 1.398(3) . ?
C14 H14 0.9400 . ?
C15 C16 1.397(3) . ?
C15 C19 1.506(3) . ?
C16 H16 0.9400 . ?
C18 Zn3 2.500(2) 2_565 ?
C21 C22 1.391(3) . ?
C21 C26 1.396(3) . ?
C21 C27 1.503(3) . ?
C22 C23 1.395(3) . ?
C22 H22 0.9400 . ?
C23 C24 1.394(3) . ?
C23 C28 1.495(3) . ?
C24 C25 1.385(3) . ?
C24 H24 0.9400 . ?
C25 C26 1.400(3) . ?
C25 C29 1.501(3) . ?
C26 H26 0.9400 . ?
O3 H3C 0.84(4) . ?
O3 H3D 0.83(4) . ?
O4 H4A 0.81(3) . ?
O4 H4B 0.79(4) . ?
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
O1 H1A O23 0.80(3) 1.89(3) 2.678(2) 168(3) 1_655
O1 H1A O24 0.80(3) 2.56(3) 3.164(2) 134(2) 1_655
O1 H1B O24 0.95(3) 1.74(3) 2.677(2) 171(2) 2_576
O2 H2A O16 0.80(3) 2.02(3) 2.813(2) 168(3) 1_455
O2 H2A O15 0.80(3) 2.59(3) 3.211(2) 136(2) 1_455
O2 H2B O16 0.93(3) 1.75(3) 2.668(2) 170(3) 2_675
O3 H3C O22 0.84(4) 2.04(4) 2.865(3) 164(4) .
O3 H3D O2 0.83(4) 2.38(4) 3.096(3) 144(4) 1_566
O4 H4A O1 0.81(3) 2.58(4) 3.141(3) 128(4) 1_544
O4 H4B O14 0.79(4) 2.05(4) 2.820(3) 165(4) .
