#------------------------------------------------------------------------------
#$Date: 2023-06-05 07:24:56 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284265 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/66/7246636.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_7246636
loop_
_publ_author_name
'Ejarque, Daniel'
'Sánchez-Férez, Francisco'
'Félez-Guerrero, Núria'
'Calvet, Teresa'
'Font-Bardia, Mercè'
'Pons, Josefina'
_publ_section_title
;
 Pyridine-driven assembly of Zn(ii) and Cd(ii) complexes with 2-furoic
 acid. The role of water in a structural transformation
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              2739
_journal_page_last               2754
_journal_paper_doi               10.1039/D3CE00104K
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C34 H26 N2 O14 Zn2'
_chemical_formula_sum            'C34 H26 N2 O14 Zn2'
_chemical_formula_weight         817.31
_space_group_crystal_system      tetragonal
_space_group_IT_number           78
_space_group_name_Hall           'P 4cw'
_space_group_name_H-M_alt        'P 43'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-02-02 deposited with the CCDC.	2023-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7905(4)
_cell_length_b                   11.7905(4)
_cell_length_c                   23.9682(8)
_cell_measurement_reflns_used    9152
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.59
_cell_volume                     3331.96(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            149278
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.517
_diffrn_reflns_theta_min         1.925
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    1.515
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_correction_T_min  0.6605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_description       plate
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.069
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.457(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         10156
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0298
_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)+(0.0438P)²+1.8327P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0836
_reflns_Friedel_coverage         0.956
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                9552
_reflns_number_total             10156
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00104k2.cif
_cod_data_source_block           mo_C20AAB26A_0m_a1
_cod_depositor_comments
'Adding full bibliography for 7246632--7246636.cif.'
_cod_original_cell_volume        3332.0(3)
_cod_database_code               7246636
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z+3/4'
'-x, -y, z+1/2'
'y, -x, z+1/4'
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
Zn1 Zn 0.72041(3) 0.25225(3) 0.18771(2) 0.02385(8) Uani 1 1 d . . . . .
Zn2 Zn 0.74301(3) 0.26259(3) 0.06367(2) 0.02471(8) Uani 1 1 d . . . . .
O1 O 0.6424(2) 0.3978(2) 0.07565(11) 0.0359(6) Uani 1 1 d . . . . .
O2 O 0.6190(3) 0.3870(2) 0.16829(12) 0.0389(6) Uani 1 1 d . . . . .
O3 O 0.4994(3) 0.5903(3) 0.07391(13) 0.0460(7) Uani 1 1 d . U . . .
O4 O 0.8453(2) 0.1273(2) 0.08155(11) 0.0351(6) Uani 1 1 d . . . . .
O5 O 0.8223(2) 0.1110(2) 0.17402(10) 0.0344(6) Uani 1 1 d . . . . .
O6 O 0.9495(2) -0.0848(2) 0.17400(11) 0.0362(6) Uani 1 1 d . . . . .
O7 O 0.8818(2) 0.3653(2) 0.07783(10) 0.0313(5) Uani 1 1 d . . . . .
O8 O 0.8578(2) 0.3503(3) 0.17009(11) 0.0381(6) Uani 1 1 d . . . . .
O9 O 1.0787(2) 0.4898(2) 0.09553(11) 0.0352(6) Uani 1 1 d . . . . .
O10 O 0.6071(2) 0.1575(3) 0.08215(12) 0.0389(6) Uani 1 1 d . . . . .
O11 O 0.5851(2) 0.1510(2) 0.17499(11) 0.0346(6) Uani 1 1 d . . . . .
O12 O 0.4183(2) 0.0291(2) 0.06784(11) 0.0344(5) Uani 1 1 d . . . . .
O13 O 0.7110(3) 0.2246(3) 0.47865(13) 0.0515(8) Uani 1 1 d . . . . .
O14 O 0.6916(3) 0.2814(3) -0.22637(13) 0.0537(8) Uani 1 1 d . . . . .
N1 N 0.7331(2) 0.2604(2) 0.27205(14) 0.0221(6) Uani 1 1 d . . . . .
N2 N 0.7451(2) 0.2505(2) -0.02085(13) 0.0227(6) Uani 1 1 d . . . . .
C1 C 0.6033(3) 0.4309(3) 0.12144(16) 0.0284(6) Uani 1 1 d . . . . .
C2 C 0.5301(3) 0.5327(3) 0.11901(17) 0.0322(6) Uani 1 1 d . U . . .
C3 C 0.4901(3) 0.5833(3) 0.16501(14) 0.0246(5) Uani 1 1 d . U . . .
H3 H 0.501274 0.558887 0.202385 0.030 Uiso 1 1 calc R U . . .
C4 C 0.4295(3) 0.6774(3) 0.14811(16) 0.0335(7) Uani 1 1 d . U . . .
H4 H 0.391299 0.729065 0.171993 0.040 Uiso 1 1 calc R U . . .
C5 C 0.4338(3) 0.6835(3) 0.09220(17) 0.0363(7) Uani 1 1 d . . . . .
H5 H 0.399342 0.739598 0.069356 0.044 Uiso 1 1 calc R U . . .
C6 C 0.8599(3) 0.0793(3) 0.12769(14) 0.0261(6) Uani 1 1 d . . . . .
C7 C 0.9283(3) -0.0259(3) 0.12562(15) 0.0267(6) Uani 1 1 d . . . . .
C8 C 0.9723(3) -0.0818(3) 0.08158(16) 0.0358(7) Uani 1 1 d . . . . .
H8 H 0.969138 -0.060100 0.043438 0.043 Uiso 1 1 calc R U . . .
C9 C 1.0249(3) -0.1809(3) 0.1045(2) 0.0438(10) Uani 1 1 d . . . . .
H9 H 1.064375 -0.237499 0.084047 0.053 Uiso 1 1 calc R U . . .
C10 C 1.0089(3) -0.1800(3) 0.15916(19) 0.0406(9) Uani 1 1 d . . . . .
H10 H 1.034796 -0.236684 0.184279 0.049 Uiso 1 1 calc R U . . .
C11 C 0.9086(3) 0.3854(2) 0.12766(14) 0.0249(6) Uani 1 1 d . . . . .
C12 C 1.0100(3) 0.4547(3) 0.13855(13) 0.0255(6) Uani 1 1 d . . . . .
C13 C 1.0539(3) 0.4857(3) 0.18833(16) 0.0379(8) Uani 1 1 d . . . . .
H13 H 1.023751 0.471072 0.224366 0.045 Uiso 1 1 calc R U . . .
C14 C 1.1583(4) 0.5469(3) 0.1745(2) 0.0477(11) Uani 1 1 d . . . . .
H14 H 1.209042 0.581568 0.200206 0.057 Uiso 1 1 calc R U . . .
C15 C 1.1686(3) 0.5448(3) 0.1198(2) 0.0427(9) Uani 1 1 d . . . . .
H15 H 1.230185 0.577128 0.099828 0.051 Uiso 1 1 calc R U . . .
C16 C 0.5567(3) 0.1278(3) 0.12569(15) 0.0264(6) Uani 1 1 d . . . . .
C17 C 0.4537(3) 0.0577(3) 0.12000(14) 0.0255(6) Uani 1 1 d . . . . .
C18 C 0.3802(3) 0.0156(3) 0.15807(14) 0.0279(6) Uani 1 1 d . . . . .
H18 H 0.384955 0.023204 0.197460 0.034 Uiso 1 1 calc R U . . .
C19 C 0.2949(3) -0.0421(3) 0.12769(16) 0.0338(7) Uani 1 1 d . . . . .
H19 H 0.231223 -0.080837 0.142764 0.041 Uiso 1 1 calc R U . . .
C20 C 0.3213(3) -0.0316(3) 0.07371(16) 0.0368(7) Uani 1 1 d . . . . .
H20 H 0.278317 -0.062240 0.043762 0.044 Uiso 1 1 calc R U . . .
C21 C 0.8257(3) 0.3091(3) 0.29389(13) 0.0285(6) Uani 1 1 d . . . . .
H21 H 0.882316 0.338097 0.269537 0.034 Uiso 1 1 calc R U . . .
C22 C 0.8412(3) 0.3184(3) 0.35095(14) 0.0289(6) Uani 1 1 d . . . . .
H22 H 0.906935 0.354321 0.365466 0.035 Uiso 1 1 calc R U . . .
C23 C 0.7600(3) 0.2748(3) 0.38662(14) 0.0247(6) Uani 1 1 d . . . . .
C24 C 0.6647(3) 0.2238(3) 0.36394(13) 0.0276(6) Uani 1 1 d . . . . .
H24 H 0.607803 0.192686 0.387460 0.033 Uiso 1 1 calc R U . . .
C25 C 0.6537(2) 0.2189(3) 0.30657(14) 0.0252(6) Uani 1 1 d . . . . .
H25 H 0.587674 0.185044 0.291073 0.030 Uiso 1 1 calc R U . . .
C26 C 0.7745(4) 0.2797(3) 0.44903(15) 0.0357(8) Uani 1 1 d . . . . .
C27 C 0.8690(5) 0.3507(4) 0.47220(16) 0.0521(11) Uani 1 1 d . . . . .
H27A H 0.941965 0.314885 0.463580 0.078 Uiso 1 1 calc R U . . .
H27B H 0.860439 0.357145 0.512749 0.078 Uiso 1 1 calc R U . . .
H27C H 0.866458 0.426447 0.455416 0.078 Uiso 1 1 calc R U . . .
C28 C 0.6993(3) 0.3304(3) -0.05346(14) 0.0263(6) Uani 1 1 d . . . . .
H28 H 0.667277 0.395980 -0.036633 0.032 Uiso 1 1 calc R U . . .
C29 C 0.6971(3) 0.3203(3) -0.11113(14) 0.0285(6) Uani 1 1 d . . . . .
H29 H 0.664685 0.378610 -0.133386 0.034 Uiso 1 1 calc R U . . .
C30 C 0.7429(3) 0.2238(3) -0.13608(14) 0.0251(6) Uani 1 1 d . . . . .
C31 C 0.7908(3) 0.1417(3) -0.10154(13) 0.0264(6) Uani 1 1 d . . . . .
H31 H 0.823755 0.075197 -0.116978 0.032 Uiso 1 1 calc R U . . .
C32 C 0.7897(3) 0.1584(3) -0.04500(13) 0.0255(6) Uani 1 1 d . . . . .
H32 H 0.822133 0.101757 -0.021765 0.031 Uiso 1 1 calc R U . . .
C31A C 0.7395(3) 0.2119(3) -0.19833(15) 0.0325(7) Uani 1 1 d . . . . .
C33 C 0.7967(4) 0.1098(4) -0.22364(15) 0.0422(9) Uani 1 1 d . . . . .
H33A H 0.790305 0.113247 -0.264367 0.063 Uiso 1 1 calc R U . . .
H33B H 0.760011 0.040565 -0.209983 0.063 Uiso 1 1 calc R U . . .
H33C H 0.876961 0.109176 -0.213016 0.063 Uiso 1 1 calc R U . . .
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 N1 103.69(11) . . ?
O11 Zn1 O8 159.28(11) . . ?
N1 Zn1 O8 96.98(11) . . ?
O11 Zn1 O2 87.85(11) . . ?
N1 Zn1 O2 103.50(11) . . ?
O8 Zn1 O2 88.69(12) . . ?
O11 Zn1 O5 87.66(11) . . ?
N1 Zn1 O5 98.77(10) . . ?
O8 Zn1 O5 87.84(11) . . ?
O2 Zn1 O5 157.72(11) . . ?
O11 Zn1 Zn2 86.80(8) . . ?
N1 Zn1 Zn2 169.39(8) . . ?
O8 Zn1 Zn2 72.50(7) . . ?
O2 Zn1 Zn2 78.09(8) . . ?
O5 Zn1 Zn2 79.87(7) . . ?
O1 Zn2 N2 101.86(11) . . ?
O1 Zn2 O4 159.68(11) . . ?
N2 Zn2 O4 98.45(11) . . ?
O1 Zn2 O7 88.79(11) . . ?
N2 Zn2 O7 101.28(10) . . ?
O4 Zn2 O7 87.47(11) . . ?
O1 Zn2 O10 89.26(12) . . ?
N2 Zn2 O10 100.40(11) . . ?
O4 Zn2 O10 86.85(11) . . ?
O7 Zn2 O10 158.16(11) . . ?
O1 Zn2 Zn1 80.64(8) . . ?
N2 Zn2 Zn1 172.25(7) . . ?
O4 Zn2 Zn1 79.18(7) . . ?
O7 Zn2 Zn1 86.04(7) . . ?
O10 Zn2 Zn1 72.18(8) . . ?
C1 O1 Zn2 126.2(2) . . ?
C1 O2 Zn1 127.9(2) . . ?
C2 O3 C5 107.2(3) . . ?
C6 O4 Zn2 128.1(2) . . ?
C6 O5 Zn1 125.6(2) . . ?
C10 O6 C7 106.7(3) . . ?
C11 O7 Zn2 117.8(2) . . ?
C11 O8 Zn1 137.6(2) . . ?
C15 O9 C12 106.2(3) . . ?
C16 O10 Zn2 135.5(3) . . ?
C16 O11 Zn1 118.8(2) . . ?
C20 O12 C17 107.1(3) . . ?
C21 N1 C25 118.9(3) . . ?
C21 N1 Zn1 118.0(2) . . ?
C25 N1 Zn1 123.1(2) . . ?
C32 N2 C28 118.5(3) . . ?
C32 N2 Zn2 119.6(2) . . ?
C28 N2 Zn2 121.9(2) . . ?
O2 C1 O1 127.1(3) . . ?
O2 C1 C2 117.3(3) . . ?
O1 C1 C2 115.6(3) . . ?
O3 C2 C3 110.2(3) . . ?
O3 C2 C1 127.4(3) . . ?
C3 C2 C1 122.3(4) . . ?
C2 C3 C4 107.4(3) . . ?
C2 C3 H3 126.3 . . ?
C4 C3 H3 126.3 . . ?
C5 C4 C3 108.5(3) . . ?
C5 C4 H4 125.8 . . ?
C3 C4 H4 125.8 . . ?
C4 C5 O3 106.8(3) . . ?
C4 C5 H5 126.6 . . ?
O3 C5 H5 126.6 . . ?
O5 C6 O4 126.8(3) . . ?
O5 C6 C7 118.2(3) . . ?
O4 C6 C7 115.0(3) . . ?
C8 C7 O6 110.1(3) . . ?
C8 C7 C6 130.2(3) . . ?
O6 C7 C6 119.6(3) . . ?
C7 C8 C9 105.4(3) . . ?
C7 C8 H8 127.3 . . ?
C9 C8 H8 127.3 . . ?
C10 C9 C8 108.2(4) . . ?
C10 C9 H9 125.9 . . ?
C8 C9 H9 125.9 . . ?
C9 C10 O6 109.7(4) . . ?
C9 C10 H10 125.2 . . ?
O6 C10 H10 125.2 . . ?
O8 C11 O7 126.1(3) . . ?
O8 C11 C12 115.4(3) . . ?
O7 C11 C12 118.5(3) . . ?
C13 C12 O9 110.8(3) . . ?
C13 C12 C11 128.2(3) . . ?
O9 C12 C11 120.9(3) . . ?
C12 C13 C14 104.9(3) . . ?
C12 C13 H13 127.6 . . ?
C14 C13 H13 127.6 . . ?
C15 C14 C13 107.0(3) . . ?
C15 C14 H14 126.5 . . ?
C13 C14 H14 126.5 . . ?
C14 C15 O9 111.1(4) . . ?
C14 C15 H15 124.4 . . ?
O9 C15 H15 124.4 . . ?
O10 C16 O11 126.5(3) . . ?
O10 C16 C17 118.1(3) . . ?
O11 C16 C17 115.3(3) . . ?
C18 C17 O12 109.4(3) . . ?
C18 C17 C16 132.1(3) . . ?
O12 C17 C16 118.4(3) . . ?
C17 C18 C19 106.5(3) . . ?
C17 C18 H18 126.7 . . ?
C19 C18 H18 126.7 . . ?
C20 C19 C18 106.7(3) . . ?
C20 C19 H19 126.6 . . ?
C18 C19 H19 126.6 . . ?
C19 C20 O12 110.2(3) . . ?
C19 C20 H20 124.9 . . ?
O12 C20 H20 124.9 . . ?
N1 C21 C22 121.8(3) . . ?
N1 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C23 C22 C21 119.4(3) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 118.7(3) . . ?
C22 C23 C26 121.4(3) . . ?
C24 C23 C26 119.9(3) . . ?
C25 C24 C23 119.0(3) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
N1 C25 C24 122.2(3) . . ?
N1 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
O13 C26 C27 122.5(4) . . ?
O13 C26 C23 119.3(4) . . ?
C27 C26 C23 118.2(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N2 C28 C29 121.9(3) . . ?
N2 C28 H28 119.0 . . ?
C29 C28 H28 119.0 . . ?
C28 C29 C30 119.3(3) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C31 C30 C29 118.0(3) . . ?
C31 C30 C31A 122.4(3) . . ?
C29 C30 C31A 119.6(3) . . ?
C32 C31 C30 118.9(3) . . ?
C32 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
N2 C32 C31 123.3(3) . . ?
N2 C32 H32 118.4 . . ?
C31 C32 H32 118.4 . . ?
O14 C31A C30 120.3(4) . . ?
O14 C31A C33 122.0(4) . . ?
C30 C31A C33 117.6(3) . . ?
C31A C33 H33A 109.5 . . ?
C31A C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31A C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
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 2.016(3) . ?
Zn1 N1 2.029(3) . ?
Zn1 O8 2.034(3) . ?
Zn1 O2 2.042(3) . ?
Zn1 O5 2.080(3) . ?
Zn1 Zn2 2.9875(5) . ?
Zn2 O1 2.008(3) . ?
Zn2 N2 2.031(3) . ?
Zn2 O4 2.045(3) . ?
Zn2 O7 2.063(3) . ?
Zn2 O10 2.073(3) . ?
O1 C1 1.253(5) . ?
O2 C1 1.251(5) . ?
O3 C2 1.328(5) . ?
O3 C5 1.413(5) . ?
O4 C6 1.254(4) . ?
O5 C6 1.253(4) . ?
O6 C10 1.370(5) . ?
O6 C7 1.375(4) . ?
O7 C11 1.258(4) . ?
O8 C11 1.251(4) . ?
O9 C15 1.372(4) . ?
O9 C12 1.375(4) . ?
O10 C16 1.251(4) . ?
O11 C16 1.258(4) . ?
O12 C20 1.357(4) . ?
O12 C17 1.360(4) . ?
O13 C26 1.219(5) . ?
O14 C31A 1.201(5) . ?
N1 C21 1.341(4) . ?
N1 C25 1.342(4) . ?
N2 C32 1.338(4) . ?
N2 C28 1.338(4) . ?
C1 C2 1.478(4) . ?
C2 C3 1.340(5) . ?
C3 C4 1.380(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.343(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.481(4) . ?
C7 C8 1.348(5) . ?
C8 C9 1.432(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.323(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.472(5) . ?
C12 C13 1.351(5) . ?
C13 C14 1.464(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.317(7) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.475(5) . ?
C17 C18 1.353(4) . ?
C18 C19 1.416(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.336(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.384(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(5) . ?
C23 C26 1.507(5) . ?
C24 C25 1.383(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.501(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.387(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.394(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.394(5) . ?
C30 C31A 1.499(5) . ?
C31 C32 1.370(5) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C31A C33 1.507(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
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
_geom_torsion_publ_flag
Zn1 O2 C1 O1 3.9(6) . . . . ?
Zn1 O2 C1 C2 -176.6(2) . . . . ?
Zn2 O1 C1 O2 0.1(5) . . . . ?
Zn2 O1 C1 C2 -179.5(2) . . . . ?
C5 O3 C2 C3 -0.8(4) . . . . ?
C5 O3 C2 C1 -177.4(3) . . . . ?
O2 C1 C2 O3 -177.7(3) . . . . ?
O1 C1 C2 O3 1.9(5) . . . . ?
O2 C1 C2 C3 6.1(5) . . . . ?
O1 C1 C2 C3 -174.3(3) . . . . ?
O3 C2 C3 C4 0.7(4) . . . . ?
C1 C2 C3 C4 177.5(3) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C3 C4 C5 O3 -0.2(4) . . . . ?
C2 O3 C5 C4 0.6(4) . . . . ?
Zn1 O5 C6 O4 1.4(5) . . . . ?
Zn1 O5 C6 C7 -178.0(2) . . . . ?
Zn2 O4 C6 O5 -7.0(5) . . . . ?
Zn2 O4 C6 C7 172.4(2) . . . . ?
C10 O6 C7 C8 0.2(4) . . . . ?
C10 O6 C7 C6 177.0(3) . . . . ?
O5 C6 C7 C8 175.5(4) . . . . ?
O4 C6 C7 C8 -4.1(5) . . . . ?
O5 C6 C7 O6 -0.6(5) . . . . ?
O4 C6 C7 O6 179.9(3) . . . . ?
O6 C7 C8 C9 -0.6(4) . . . . ?
C6 C7 C8 C9 -177.0(3) . . . . ?
C7 C8 C9 C10 0.8(5) . . . . ?
C8 C9 C10 O6 -0.6(5) . . . . ?
C7 O6 C10 C9 0.3(4) . . . . ?
Zn1 O8 C11 O7 0.3(6) . . . . ?
Zn1 O8 C11 C12 -178.5(3) . . . . ?
Zn2 O7 C11 O8 -1.1(4) . . . . ?
Zn2 O7 C11 C12 177.6(2) . . . . ?
C15 O9 C12 C13 -0.1(4) . . . . ?
C15 O9 C12 C11 -175.8(3) . . . . ?
O8 C11 C12 C13 -0.7(5) . . . . ?
O7 C11 C12 C13 -179.6(3) . . . . ?
O8 C11 C12 O9 174.1(3) . . . . ?
O7 C11 C12 O9 -4.7(4) . . . . ?
O9 C12 C13 C14 0.9(4) . . . . ?
C11 C12 C13 C14 176.2(3) . . . . ?
C12 C13 C14 C15 -1.4(4) . . . . ?
C13 C14 C15 O9 1.4(5) . . . . ?
C12 O9 C15 C14 -0.9(4) . . . . ?
Zn2 O10 C16 O11 -6.2(6) . . . . ?
Zn2 O10 C16 C17 174.2(2) . . . . ?
Zn1 O11 C16 O10 3.1(5) . . . . ?
Zn1 O11 C16 C17 -177.3(2) . . . . ?
C20 O12 C17 C18 0.0(4) . . . . ?
C20 O12 C17 C16 -178.1(3) . . . . ?
O10 C16 C17 C18 -177.9(4) . . . . ?
O11 C16 C17 C18 2.5(5) . . . . ?
O10 C16 C17 O12 -0.2(4) . . . . ?
O11 C16 C17 O12 -179.9(3) . . . . ?
O12 C17 C18 C19 0.0(4) . . . . ?
C16 C17 C18 C19 177.8(3) . . . . ?
C17 C18 C19 C20 -0.1(4) . . . . ?
C18 C19 C20 O12 0.1(4) . . . . ?
C17 O12 C20 C19 -0.1(4) . . . . ?
C25 N1 C21 C22 -0.4(5) . . . . ?
Zn1 N1 C21 C22 179.9(3) . . . . ?
N1 C21 C22 C23 1.0(5) . . . . ?
C21 C22 C23 C24 -0.6(5) . . . . ?
C21 C22 C23 C26 178.2(3) . . . . ?
C22 C23 C24 C25 -0.4(5) . . . . ?
C26 C23 C24 C25 -179.2(3) . . . . ?
C21 N1 C25 C24 -0.6(5) . . . . ?
Zn1 N1 C25 C24 179.0(2) . . . . ?
C23 C24 C25 N1 1.0(5) . . . . ?
C22 C23 C26 O13 -168.1(4) . . . . ?
C24 C23 C26 O13 10.6(5) . . . . ?
C22 C23 C26 C27 10.5(5) . . . . ?
C24 C23 C26 C27 -170.8(4) . . . . ?
C32 N2 C28 C29 -0.2(5) . . . . ?
Zn2 N2 C28 C29 -177.7(2) . . . . ?
N2 C28 C29 C30 0.6(5) . . . . ?
C28 C29 C30 C31 -0.9(5) . . . . ?
C28 C29 C30 C31A 179.3(3) . . . . ?
C29 C30 C31 C32 0.8(5) . . . . ?
C31A C30 C31 C32 -179.4(3) . . . . ?
C28 N2 C32 C31 0.0(5) . . . . ?
Zn2 N2 C32 C31 177.6(3) . . . . ?
C30 C31 C32 N2 -0.4(5) . . . . ?
C31 C30 C31A O14 175.6(4) . . . . ?
C29 C30 C31A O14 -4.6(5) . . . . ?
C31 C30 C31A C33 -3.6(5) . . . . ?
C29 C30 C31A C33 176.2(3) . . . . ?
