##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_global
_audit_creation_method     'PLATON <TABLE ACC> option'
_journal_date_recd_electronic     2020-09-30
_journal_date_accepted     2020-10-28
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2020
_journal_volume     76
_journal_issue     12
_journal_page_first     1868
_journal_page_last     1870
_journal_paper_category     GM
_journal_paper_doi     10.1107/S2056989020014322
_journal_coeditor_code     CQ2039
_publ_contact_author_name
;
;
_publ_contact_author_address
;
;
_publ_contact_author_email     lush@mail.ypu.edu.tw
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;\
Crystal structure of the coordination polymer
catena-poly[[bis[hydroxy(phenyl)acetato-κ²O¹,O²]\
zinc(II)]-μ₂-1,2-bis(pyridin-4-yl)ethane-κ²N:N']
;
_publ_section_title_footnote     .
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Fwu Ming, Shen' .
;
Department of Medical Laboratory Science Biotechnology, Yuanpei University,
No. 306, Yuanpei Street, Hsinchu, Taiwan 30015, ROC
;
    'Shie Fu, Lush' .
;
Department of Biotechnology, Yuanpei University, No. 306, Yuanpei Street,
Hsinchu, Taiwan 30015, ROC
;
_publ_section_synopsis
;
The synthesis and characterization of a new mandelato ZnII complex with
1,2-bi(4-pyridyl)ethane is reported. The Zn cation is coordinated by two N
atoms from the 1,2-bi(4-pyridyl)ethane unit and four O atoms from two
mandelate anions in a slight distorted octahedral coordination geometry.
;
data_I
_chemical_name_systematic
;\
catena-Poly[[bis[hydroxy(phenyl)acetato-\
κ²O¹,O²]zinc(II)]-\
μ₂-1,2-bis(pyridin-4-yl)ethane-κ²N:N']
;
_chemical_name_common
;\
catena-Poly[[bis(mandelato-κ²O¹,O²)zinc(II)]-\
μ₂-1,2-bis(pyridin-4-yl)ethane-κ²N:N']
;
_chemical_formula_moiety     'C28 H26 N2 O6 Zn'
_chemical_formula_sum     'C28 H26 N2 O6 Zn'
_chemical_formula_structural     ?
_chemical_formula_iupac     '[Zn (C8 H7 O3)2 (C12 H12 N2)]'
_chemical_formula_weight     551.90
_chemical_melting_point     ?
_chemical_compound_source     'see text'
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'C 2/c'
_symmetry_space_group_name_Hall     '-C 2yc'
loop_
    _symmetry_equiv_pos_site_id
    _symmetry_equiv_pos_as_xyz
    1 x,y,z
    2 -x,y,1/2-z
    3 -x,-y,-z
    4 x,-y,1/2+z
    5 1/2+x,1/2+y,z
    6 1/2-x,1/2+y,1/2-z
    7 1/2-x,1/2-y,-z
    8 1/2+x,1/2-y,1/2+z
_cell_length_a     25.6754(19)
_cell_length_b     9.8838(5)
_cell_length_c     10.6208(7)
_cell_angle_alpha     90
_cell_angle_beta     108.234(7)
_cell_angle_gamma     90
_cell_volume     2559.9(3)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     1818
_cell_measurement_theta_min     2.8169
_cell_measurement_theta_max     29.1809
_cell_measurement_temperature     150
_cell_special_details
;
;
_exptl_crystal_description     parallelepiped
_exptl_crystal_colour     yellow
_exptl_crystal_size_max     0.35
_exptl_crystal_size_mid     0.32
_exptl_crystal_size_min     0.26
_exptl_crystal_size_rad     ?
_exptl_crystal_density_diffrn     1.432
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'Not Measured'
_exptl_crystal_F_000     1144
_exptl_absorpt_coefficient_mu     1.005
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Oxford Diffraction, 2009)
;
_exptl_absorpt_correction_T_min     0.93553
_exptl_absorpt_correction_T_max     1.00000
_exptl_special_details
;
;
_diffrn_ambient_temperature     150(2)
_diffrn_radiation_type     'MoK\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Oxford Diffraction Gemini-S CCD detector'
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     5016
_diffrn_reflns_av_R_equivalents     0.0268
_diffrn_reflns_av_sigmaI/netI     0.0387
_diffrn_reflns_theta_min     2.82
_diffrn_reflns_theta_max     25.00
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     0.999
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -23
_diffrn_reflns_limit_h_max     30
_diffrn_reflns_limit_k_min     -7
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     -12
_diffrn_reflns_limit_l_max     11
_diffrn_reflns_reduction_process
;
;
_diffrn_radiation_probe     x-ray
_refine_special_details     ?
_reflns_number_total     2270
_reflns_number_gt     1970
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0385
_refine_ls_R_factor_gt     0.0314
_refine_ls_wR_factor_gt     0.0775
_refine_ls_wR_factor_ref     0.0816
_refine_ls_goodness_of_fit_ref     1.041
_refine_ls_restrained_S_all     1.041
_refine_ls_number_reflns     2270
_refine_ls_number_parameters     210
_refine_ls_number_restraints     0
_refine_ls_number_constraints     ?
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0380P)²+2.1396P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.427
_refine_diff_density_min     -0.405
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_refine_ls_extinction_expression     ?
_refine_ls_abs_structure_details     ?
_refine_ls_abs_structure_Flack     .
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    Zn Zn 0.2839 1.4301 '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'
    N N 0.0061 0.0033 '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'
    C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
CrysAlisPro (Oxford Diffraction, 2009)
;
_computing_cell_refinement
;
CrysAlisPro (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlisPro (Oxford Diffraction, 2009)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 1999)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
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_thermal_displace_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    Zn Zn 0.25000 0.25000 0.50000 0.01380(10)
                                            Uani . . 1.000
    O O1 0.25093(6) 0.37191(14) 0.65439(14) 0.0171(5) Uani . . 1.000
    O O2 0.26248(7) 0.37664(14) 0.87065(15) 0.0229(5) Uani . . 1.000
    O O3 0.28062(6) 0.11415(15) 0.65814(14) 0.0151(5) Uani . . 1.000
    N N 0.16575(7) 0.18198(19) 0.48454(18) 0.0189(6) Uani . . 1.000
    C C1 0.26431(9) 0.3184(2) 0.7677(2) 0.0146(6) Uani . . 1.000
    C C2 0.28282(9) 0.1695(2) 0.7835(2) 0.0154(7) Uani . . 1.000
    C C3 0.33972(9) 0.1537(2) 0.8826(2) 0.0164(6) Uani . . 1.000
    C C4 0.38568(10) 0.1438(2) 0.8401(2) 0.0249(7) Uani . . 1.000
    C C5 0.43745(11) 0.1262(3) 0.9311(3) 0.0349(9) Uani . . 1.000
    C C6 0.44387(11) 0.1178(3) 1.0644(3) 0.0352(9) Uani . . 1.000
    C C7 0.39842(11) 0.1278(2) 1.1077(2) 0.0319(8) Uani . . 1.000
    C C8 0.34670(10) 0.1461(2) 1.0174(2) 0.0235(7) Uani . . 1.000
    C C9 0.13113(11) 0.2581(2) 0.5259(3) 0.0279(8) Uani . . 1.000
    C C10 0.0768(3) 0.2104(9) 0.5048(9) 0.0261(19) Uani . . 0.578(14)
    C C11 0.0594(2) 0.0835(5) 0.4523(9) 0.026(2) Uani . . 0.578(14)
    C C12 0.0972(3) 0.0046(6) 0.4172(10) 0.0260(18) Uani . . 0.578(14)
    C C13 0.14957(10) 0.0569(2) 0.4432(3) 0.0310(8) Uani . . 1.000
    C C14 0.0017(3) 0.0308(7) 0.4359(5) 0.0341(17) Uani . . 0.578(14)
    C C12' 0.1046(4) 0.0024(8) 0.4827(13) 0.025(3) Uani . . 0.422(14)
    C C14' 0.0228(4) 0.0209(9) 0.5626(7) 0.028(3) Uani . . 0.422(14)
    C C10' 0.0870(5) 0.2148(13) 0.5599(12) 0.026(3) Uani . . 0.422(14)
    C C11' 0.0722(3) 0.0805(6) 0.5343(12) 0.021(2) Uani . . 0.422(14)
    H H4A 0.38160 0.14900 0.74820 0.0300 Uiso calc R 1.000
    H H7A 0.40270 0.12210 1.19970 0.0380 Uiso calc R 1.000
    H H5A 0.46860 0.12000 0.90120 0.0420 Uiso calc R 1.000
    H H6A 0.47930 0.10510 1.12650 0.0420 Uiso calc R 1.000
    H H10A 0.05140 0.26770 0.52760 0.0320 Uiso calc . 0.578(14)
    H H12A 0.08770 -0.08160 0.37700 0.0310 Uiso calc . 0.578(14)
    H H13A 0.17770 -0.00500 0.43840 0.0370 Uiso . R 1.000
    H H14A -0.02490 0.10630 0.40920 0.0410 Uiso calc . 0.578(14)
    H H14B -0.00830 -0.03820 0.36490 0.0410 Uiso calc . 0.578(14)
    H H8A 0.31580 0.15360 1.04800 0.0280 Uiso calc R 1.000
    H H9A 0.13500 0.35420 0.51880 0.0330 Uiso . R 1.000
    H H2A 0.25660 0.11780 0.81760 0.0180 Uiso calc R 1.000
    H H3A 0.2653(11) 0.036(3) 0.647(3) 0.039(8) Uiso . . 1.000
    H H10B 0.06730 0.27390 0.59920 0.0310 Uiso calc . 0.422(14)
    H H12B 0.09720 -0.09190 0.47220 0.0300 Uiso calc . 0.422(14)
    H H14C 0.00800 0.08830 0.61150 0.0340 Uiso calc . 0.422(14)
    H H14D 0.03450 -0.05930 0.62030 0.0340 Uiso calc . 0.422(14)
_geom_special_details
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Zn O1 . . 2.0290(14) yes
    Zn O3 . . 2.1013(15) yes
    Zn N . . 2.2217(19) yes
    Zn O1 . 7_556 2.0290(14) ?
    Zn O3 . 7_556 2.1013(15) ?
    Zn N . 7_556 2.2217(19) ?
    O1 C1 . . 1.260(2) yes
    O2 C1 . . 1.250(3) yes
    O3 C2 . . 1.424(2) yes
    O3 H3A . . 0.86(3) no
    N C13 . . 1.334(3) yes
    N C9 . . 1.339(3) yes
    C1 C2 . . 1.540(3) no
    C2 C3 . . 1.518(3) no
    C3 C8 . . 1.388(3) no
    C3 C4 . . 1.393(4) no
    C4 C5 . . 1.388(4) no
    C5 C6 . . 1.376(4) no
    C6 C7 . . 1.385(4) no
    C7 C8 . . 1.385(3) no
    C9 C10 . . 1.422(9) no
    C9 C10' . . 1.361(14) no
    C10 C11 . . 1.388(11) no
    C10' C11' . . 1.384(14) no
    C11 C12 . . 1.384(10) no
    C11 C14 . . 1.528(10) no
    C11' C14' . . 1.512(13) no
    C11' C12' . . 1.369(14) no
    C12 C13 . . 1.385(9) no
    C12' C13 . . 1.450(11) no
    C14 C14 . 3_556 1.519(8) no
    C14' C14' . 3_556 1.528(12) no
    C2 H2A . . 1.0000 no
    C4 H4A . . 0.9500 no
    C5 H5A . . 0.9500 no
    C6 H6A . . 0.9500 no
    C7 H7A . . 0.9500 no
    C8 H8A . . 0.9500 no
    C9 H9A . . 0.9600 no
    C10 H10A . . 0.9500 no
    C10' H10B . . 0.9500 no
    C12 H12A . . 0.9500 no
    C12' H12B . . 0.9500 no
    C13 H13A . . 0.9600 no
    C14 H14B . . 0.9900 no
    C14 H14A . . 0.9900 no
    C14' H14C . . 0.9900 no
    C14' H14D . . 0.9900 no
loop_
    _geom_contact_atom_site_label_1
    _geom_contact_atom_site_label_2
    _geom_contact_distance
    _geom_contact_site_symmetry_1
    _geom_contact_site_symmetry_2
    _geom_contact_publ_flag
    O1 O3 2.656(2) . . no
    O1 N 3.015(2) . . no
    O1 C2 2.419(2) . . no
    O1 C9 3.156(3) . . no
    O1 C13 3.123(3) . 7_556 no
    O1 C2 3.193(2) . 6_556 no
    O1 N 3.002(2) . 7_556 no
    O1 O3 3.164(2) . 7_556 no
    O2 C8 3.378(3) . 7_557 no
    O2 O3 2.572(2) . 6_556 no
    O2 C2 3.350(2) . 6_556 no
    O2 C8 3.192(3) . . no
    O2 C13 3.064(3) . 6_556 no
    O3 O1 3.164(2) . 7_556 no
    O3 N 3.024(2) . . no
    O3 C1 2.431(3) . . no
    O3 O2 2.572(2) . 6_546 no
    O3 C1 3.326(3) . 6_546 no
    O3 O1 2.656(2) . . no
    O3 N 3.092(2) . 7_556 no
    O1 H13A 2.6800 . 7_556 no
    O1 H3A 2.79(3) . 6_556 no
    O1 H9A 2.8800 . . no
    O1 H2A 2.4600 . 6_556 no
    O2 H8A 2.4400 . 7_557 no
    O2 H3A 1.72(3) . 6_556 no
    O2 H13A 2.4300 . 6_556 no
    O3 H4A 2.4900 . . no
    N O1 3.015(2) . . no
    N O3 3.024(2) . . no
    N O1 3.002(2) . 7_556 no
    N O3 3.092(2) . 7_556 no
    N H4A 2.9200 . 7_556 no
    C1 O3 3.326(3) . 6_556 no
    C2 O2 3.350(2) . 6_546 no
    C2 O1 3.193(2) . 6_546 no
    C8 O2 3.192(3) . . no
    C8 O2 3.378(3) . 7_557 no
    C13 O2 3.064(3) . 6_546 no
    C1 H3A 2.54(3) . 6_556 no
    C1 H2A 3.0900 . 6_556 no
    C5 H10A 2.9700 . 8_555 no
    C5 H14A 2.8500 . 8_555 no
    C6 H12B 3.0400 . 6_556 no
    C7 H12B 2.9100 . 6_556 no
    C7 H12A 2.8900 . 6_556 no
    C7 H9A 3.0200 . 6_546 no
    C8 H12B 2.9500 . 6_556 no
    C8 H9A 2.9700 . 6_546 no
    C9 H4A 2.9700 . 7_556 no
    C10 H14B 3.0700 . 3_556 no
    C10' H7A 2.9600 . 7_557 no
    C12' H14C 2.8900 . 3_556 no
    C13 H3A 3.09(3) . . no
    C14' H12B 3.0700 . 3_556 no
    H2A O1 2.4600 . 6_546 no
    H2A C1 3.0900 . 6_546 no
    H2A H8A 2.4700 . . no
    H3A O1 2.79(3) . 6_546 no
    H3A C13 3.09(3) . . no
    H3A O2 1.72(3) . 6_546 no
    H3A C1 2.54(3) . 6_546 no
    H4A O3 2.4900 . . no
    H4A N 2.9200 . 7_556 no
    H4A C9 2.9700 . 7_556 no
    H5A H10A 2.4000 . 8_555 no
    H6A H6A 2.5000 . 2_657 no
    H7A C10' 2.9600 . 7_557 no
    H7A H10B 2.2800 . 7_557 no
    H8A H2A 2.4700 . . no
    H8A O2 2.4400 . 7_557 no
    H9A C8 2.9700 . 6_556 no
    H9A C7 3.0200 . 6_556 no
    H9A O1 2.8800 . . no
    H10A H14A 2.5300 . . no
    H10A C5 2.9700 . 8_454 no
    H10A H5A 2.4000 . 8_454 no
    H10B H14C 2.4100 . . no
    H10B H7A 2.2800 . 7_557 no
    H12A H14B 2.4700 . . no
    H12A C7 2.8900 . 6_546 no
    H12B H14D 2.6000 . . no
    H12B C14' 3.0700 . 3_556 no
    H12B C7 2.9100 . 6_546 no
    H12B C8 2.9500 . 6_546 no
    H12B H14C 2.5700 . 3_556 no
    H12B C6 3.0400 . 6_546 no
    H13A O1 2.6800 . 7_556 no
    H13A O2 2.4300 . 6_546 no
    H14A C5 2.8500 . 8_454 no
    H14A H10A 2.5300 . . no
    H14B H12A 2.4700 . . no
    H14B C10 3.0700 . 3_556 no
    H14C H10B 2.4100 . . no
    H14C C12' 2.8900 . 3_556 no
    H14C H12B 2.5700 . 3_556 no
    H14D H12B 2.6000 . . no
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_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O1 Zn O3 . . . 80.02(6) yes
    O1 Zn N . . . 90.25(7) yes
    O1 Zn O1 . . 7_556 180.00 ?
    O1 Zn O3 . . 7_556 99.98(6) yes
    O1 Zn N . . 7_556 89.75(7) yes
    O3 Zn N . . . 88.73(6) yes
    O1 Zn O3 7_556 . . 99.98(6) ?
    O3 Zn O3 . . 7_556 180.00 ?
    O3 Zn N . . 7_556 91.27(6) yes
    O1 Zn N 7_556 . . 89.75(7) ?
    O3 Zn N 7_556 . . 91.27(6) ?
    N Zn N . . 7_556 180.00 ?
    O1 Zn O3 7_556 . 7_556 80.02(6) ?
    O1 Zn N 7_556 . 7_556 90.25(7) ?
    O3 Zn N 7_556 . 7_556 88.73(6) ?
    Zn O1 C1 . . . 116.96(13) yes
    Zn O3 C2 . . . 113.41(12) yes
    C2 O3 H3A . . . 111(2) no
    Zn O3 H3A . . . 115(2) no
    Zn N C13 . . . 120.03(16) yes
    Zn N C9 . . . 122.45(16) yes
    C9 N C13 . . . 117.3(2) yes
    O2 C1 C2 . . . 116.10(17) yes
    O1 C1 O2 . . . 124.67(19) yes
    O1 C1 C2 . . . 119.21(18) yes
    O3 C2 C3 . . . 110.90(18) yes
    O3 C2 C1 . . . 110.17(16) yes
    C1 C2 C3 . . . 111.79(17) no
    C2 C3 C8 . . . 120.4(2) no
    C2 C3 C4 . . . 120.78(18) no
    C4 C3 C8 . . . 118.8(2) no
    C3 C4 C5 . . . 120.5(2) no
    C4 C5 C6 . . . 120.3(3) no
    C5 C6 C7 . . . 119.7(3) no
    C6 C7 C8 . . . 120.3(2) no
    C3 C8 C7 . . . 120.5(2) no
    N C9 C10 . . . 118.8(4) yes
    N C9 C10' . . . 127.1(6) yes
    C9 C10 C11 . . . 122.6(7) no
    C9 C10' C11' . . . 116.7(10) no
    C12 C11 C14 . . . 120.9(6) no
    C10 C11 C14 . . . 122.2(6) no
    C10 C11 C12 . . . 116.9(6) no
    C12' C11' C14' . . . 120.9(7) no
    C10' C11' C12' . . . 117.1(9) no
    C10' C11' C14' . . . 122.1(9) no
    C11 C12 C13 . . . 117.1(6) no
    C11' C12' C13 . . . 123.0(7) no
    N C13 C12' . . . 116.3(4) yes
    N C13 C12 . . . 126.5(3) yes
    C11 C14 C14 . . 3_556 111.1(6) no
    C11' C14' C14' . . 3_556 113.2(7) no
    O3 C2 H2A . . . 108.00 no
    C1 C2 H2A . . . 108.00 no
    C3 C2 H2A . . . 108.00 no
    C3 C4 H4A . . . 120.00 no
    C5 C4 H4A . . . 120.00 no
    C4 C5 H5A . . . 120.00 no
    C6 C5 H5A . . . 120.00 no
    C5 C6 H6A . . . 120.00 no
    C7 C6 H6A . . . 120.00 no
    C6 C7 H7A . . . 120.00 no
    C8 C7 H7A . . . 120.00 no
    C3 C8 H8A . . . 120.00 no
    C7 C8 H8A . . . 120.00 no
    N C9 H9A . . . 116.00 no
    C10 C9 H9A . . . 116.00 no
    C10' C9 H9A . . . 117.00 no
    C9 C10 H10A . . . 119.00 no
    C11 C10 H10A . . . 119.00 no
    C9 C10' H10B . . . 122.00 no
    C11' C10' H10B . . . 122.00 no
    C11 C12 H12A . . . 122.00 no
    C13 C12 H12A . . . 121.00 no
    C13 C12' H12B . . . 119.00 no
    C11' C12' H12B . . . 118.00 no
    N C13 H13A . . . 116.00 no
    C12 C13 H13A . . . 117.00 no
    C12' C13 H13A . . . 117.00 no
    C14 C14 H14B 3_556 . . 109.00 no
    H14A C14 H14B . . . 108.00 no
    C14 C14 H14A 3_556 . . 109.00 no
    C11 C14 H14A . . . 109.00 no
    C11 C14 H14B . . . 109.00 no
    C11' C14' H14C . . . 109.00 no
    C11' C14' H14D . . . 109.00 no
    H14C C14' H14D . . . 108.00 no
    C14' C14' H14C 3_556 . . 109.00 no
    C14' C14' H14D 3_556 . . 109.00 no
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
    O3 Zn O1 C1 . . . . -4.48(16) no
    N Zn O1 C1 . . . . 84.19(17) no
    O3 Zn O1 C1 7_556 . . . 175.52(16) no
    N Zn O1 C1 7_556 . . . -95.81(17) no
    O1 Zn O3 C2 . . . . 3.79(14) no
    N Zn O3 C2 . . . . -86.69(14) no
    O1 Zn O3 C2 7_556 . . . -176.21(14) no
    N Zn O3 C2 7_556 . . . 93.31(14) no
    O1 Zn N C9 . . . . 25.77(19) no
    O1 Zn N C13 . . . . -148.46(19) no
    O3 Zn N C9 . . . . 105.78(19) no
    O3 Zn N C13 . . . . -68.45(19) no
    O1 Zn N C9 7_556 . . . -154.23(19) no
    O1 Zn N C13 7_556 . . . 31.54(19) no
    O3 Zn N C9 7_556 . . . -74.22(19) no
    O3 Zn N C13 7_556 . . . 111.55(19) no
    Zn O1 C1 O2 . . . . -173.77(19) no
    Zn O1 C1 C2 . . . . 4.3(3) no
    Zn O3 C2 C1 . . . . -2.7(2) no
    Zn O3 C2 C3 . . . . -127.04(14) no
    Zn N C9 C10 . . . . 176.2(4) no
    C13 N C9 C10 . . . . -9.5(5) no
    Zn N C13 C12 . . . . -173.7(5) no
    C9 N C13 C12 . . . . 11.8(6) no
    O1 C1 C2 O3 . . . . -0.9(3) no
    O1 C1 C2 C3 . . . . 122.9(2) no
    O2 C1 C2 O3 . . . . 177.3(2) no
    O2 C1 C2 C3 . . . . -58.9(3) no
    O3 C2 C3 C4 . . . . 25.8(3) no
    O3 C2 C3 C8 . . . . -152.94(18) no
    C1 C2 C3 C4 . . . . -97.6(2) no
    C1 C2 C3 C8 . . . . 83.7(2) no
    C2 C3 C4 C5 . . . . -178.5(2) no
    C8 C3 C4 C5 . . . . 0.2(3) no
    C2 C3 C8 C7 . . . . 178.15(18) no
    C4 C3 C8 C7 . . . . -0.6(3) no
    C3 C4 C5 C6 . . . . 0.3(4) no
    C4 C5 C6 C7 . . . . -0.4(4) no
    C5 C6 C7 C8 . . . . 0.0(4) no
    C6 C7 C8 C3 . . . . 0.5(3) no
    N C9 C10 C11 . . . . 5.1(10) no
    C9 C10 C11 C12 . . . . -1.7(13) no
    C9 C10 C11 C14 . . . . 177.2(6) no
    C10 C11 C12 C13 . . . . 2.9(12) no
    C14 C11 C12 C13 . . . . -176.0(6) no
    C10 C11 C14 C14 . . . 3_556 -83.6(9) no
    C12 C11 C14 C14 . . . 3_556 95.2(9) no
    C11 C12 C13 N . . . . -8.3(11) no
    C11 C14 C14 C11 . . 3_556 3_556 180.0(5) no
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
    O3 H3A O2 6_546 0.86(3) 1.72(3) 2.572(2) 177.3(15) yes
    C2 H2A O1 6_546 1.00 2.46 3.193(2) 129 yes
    C8 H8A O2 7_557 0.95 2.44 3.378(3) 168 yes
    C13 H13A O2 6_546 0.96 2.43 3.064(3) 124 yes
    C9 H9A Cg5 6_556 0.96 2.88 3.781(2) 157 yes
    C12' H12B Cg5 6_546 0.95 2.75 3.649(8) 159 yes
