#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/78/2217807.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_2217807
loop_
_publ_author_name
'Aghabozorg, Hossein'
'Saadaty, Somayeh'
'Motyeian, Elham'
'Ghadermazi, Mohammad'
'Manteghi, Faranak'
_publ_section_title
;Guanidinium
 (aqua-2κO)(4-hydroxy-6-carboxypyridine-2-carboxylato-2κ³O²,N,O⁶)(μ-4-hydroxypyridine-2,6-dicarboxylato-1:2κ⁴O²,N,O⁶:O²)(4-hydroxypyridine-2,6-dicarboxylato-1κ³O²,N,O⁶)dizincate(II)
 dihydrate
;
_journal_coeditor_code           OM2211
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m466
_journal_page_last               m467
_journal_paper_doi               10.1107/S1600536808003930
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'(C H6 N3) [Zn2 (C7 H3 N1 O5)2 (C7 H4 N1 O5) (H2 O)], 2H2 O'
_chemical_formula_moiety         'C H6 N3 +, C21 H12 N3 O16 Zn2 -, 2(H2 O)'
_chemical_formula_sum            'C22 H22 N6 O18 Zn2'
_chemical_formula_weight         789.20
_chemical_name_systematic
;
Guanidinium (aqua-2\kO)(4-hydroxy-6-carboxypyridine-2-carboxylato-
2κ³O²,N,O⁶)(μ-4-hydroxypyridine-2,6-dicarboxylato-
1:2κ⁴O²,N,O⁶:O²)(4-hydroxypyridine-2,6-dicarboxylato-
1κ³O²,N,O⁶)dizinc(II) dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.018(4)
_cell_angle_beta                 99.229(4)
_cell_angle_gamma                91.760(7)
_cell_formula_units_Z            2
_cell_length_a                   9.1077(12)
_cell_length_b                   9.2900(12)
_cell_length_c                   16.347(3)
_cell_measurement_reflns_used    540
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      2.78
_cell_volume                     1356.1(4)
_computing_cell_refinement       'APEX2 (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'APEX2 (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       ω
_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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19615
_diffrn_reflns_theta_full        31.51
_diffrn_reflns_theta_max         31.51
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    1.871
_exptl_absorpt_correction_T_max  0.8066
_exptl_absorpt_correction_T_min  0.6946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.933
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.561
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         8987
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0368
_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)+(0.042P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                6765
_reflns_number_total             8987
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om2211.cif
_cod_data_source_block           I
_cod_original_cell_volume        1356.1(3)
_cod_database_code               2217807
_cod_database_fobs_code          2217807
loop_
_symmetry_equiv_pos_as_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_refinement_flags
_atom_site_occupancy
Zn Zn1 0.43557(3) 0.16470(2) 0.258415(14) 0.01093(6) Uani d . 1
Zn Zn2 0.18238(3) 0.50031(2) 0.310910(14) 0.01149(6) Uani d . 1
N N1 0.36197(18) 0.12238(18) 0.13492(10) 0.0107(3) Uani d . 1
N N2 0.18759(19) 0.47854(18) 0.18862(10) 0.0110(3) Uani d . 1
N N3 0.23352(18) 0.48751(17) 0.43438(10) 0.0099(3) Uani d . 1
N N4 0.3338(2) -0.10238(19) 0.43263(11) 0.0157(4) Uani d . 1
H H4A 0.3274 -0.1284 0.3788 0.019 Uiso calc R 1
H H4B 0.3992 -0.1414 0.4684 0.019 Uiso calc R 1
N N5 0.2568(2) 0.03721(19) 0.54093(11) 0.0156(4) Uani d . 1
H H5A 0.3235 -0.0004 0.5767 0.019 Uiso calc R 1
H H5B 0.1978 0.1023 0.5589 0.019 Uiso calc R 1
N N6 0.1460(2) 0.0554(2) 0.40657(11) 0.0148(4) Uani d . 1
H H6A 0.1387 0.0300 0.3526 0.018 Uiso calc R 1
H H6B 0.0875 0.1205 0.4252 0.018 Uiso calc R 1
O O1 0.59008(16) 0.29141(15) 0.21141(9) 0.0137(3) Uani d . 1
O O2 0.63792(18) 0.36048(18) 0.09069(9) 0.0215(3) Uani d . 1
O O3 0.21305(16) 0.00289(16) 0.23874(9) 0.0145(3) Uani d . 1
O O4 0.07106(17) -0.13769(16) 0.13266(9) 0.0153(3) Uani d . 1
H H4C 0.0149 -0.1491 0.1678 0.018 Uiso calc R 1
O O5 0.27628(16) 0.02110(16) -0.11860(9) 0.0143(3) Uani d . 1
H H5C 0.2173 -0.0520 -0.1315 0.017 Uiso calc R 1
O O6 0.34222(17) 0.67780(16) 0.29445(9) 0.0146(3) Uani d . 1
O O7 0.44783(17) 0.76832(16) 0.19381(9) 0.0172(3) Uani d . 1
O O8 0.00950(16) 0.32407(16) 0.26076(9) 0.0143(3) Uani d . 1
O O9 -0.05698(17) 0.17203(16) 0.14388(9) 0.0159(3) Uani d . 1
O O10 0.19172(17) 0.42385(16) -0.06347(9) 0.0171(3) Uani d . 1
H H10A 0.2427 0.4907 -0.0779 0.021 Uiso calc R 1
O O11 0.04286(16) 0.64962(15) 0.35657(9) 0.0135(3) Uani d . 1
O O12 -0.01195(16) 0.76190(15) 0.47515(9) 0.0147(3) Uani d . 1
O O13 0.35192(16) 0.31130(15) 0.32996(9) 0.0129(3) Uani d . 1
O O14 0.49768(17) 0.21787(16) 0.43224(9) 0.0166(3) Uani d . 1
O O15 0.31816(17) 0.47150(16) 0.68773(9) 0.0160(3) Uani d . 1
H H15 0.3166 0.5532 0.7150 0.019 Uiso calc R 1
C C1 0.4418(2) 0.1863(2) 0.08551(12) 0.0107(4) Uani d . 1
C C2 0.4131(2) 0.1565(2) -0.00030(12) 0.0122(4) Uani d . 1
H H2A 0.4696 0.2048 -0.0342 0.015 Uiso calc R 1
C C3 0.2999(2) 0.0541(2) -0.03617(12) 0.0110(4) Uani d . 1
C C4 0.2169(2) -0.0136(2) 0.01602(12) 0.0115(4) Uani d . 1
H H4D 0.1386 -0.0835 -0.0065 0.014 Uiso calc R 1
C C5 0.2529(2) 0.0247(2) 0.10110(12) 0.0112(4) Uani d . 1
C C6 0.5679(2) 0.2891(2) 0.13240(13) 0.0127(4) Uani d . 1
C C7 0.1755(2) -0.0385(2) 0.16419(12) 0.0118(4) Uani d . 1
C C8 0.2775(2) 0.5651(2) 0.15616(12) 0.0116(4) Uani d . 1
C C9 0.2842(2) 0.5519(2) 0.07219(13) 0.0136(4) Uani d . 1
H H9A 0.3492 0.6146 0.0506 0.016 Uiso calc R 1
C C10 0.1938(2) 0.4448(2) 0.01905(12) 0.0127(4) Uani d . 1
C C11 0.1009(2) 0.3538(2) 0.05356(12) 0.0127(4) Uani d . 1
H H11A 0.0391 0.2794 0.0193 0.015 Uiso calc R 1
C C12 0.1010(2) 0.3745(2) 0.13860(12) 0.0109(4) Uani d . 1
C C13 0.3656(2) 0.6799(2) 0.22034(13) 0.0124(4) Uani d . 1
C C14 0.0089(2) 0.2824(2) 0.18459(12) 0.0118(4) Uani d . 1
C C15 0.1664(2) 0.5794(2) 0.48423(12) 0.0109(4) Uani d . 1
C C16 0.1924(2) 0.5833(2) 0.57028(12) 0.0123(4) Uani d . 1
H H16A 0.1455 0.6509 0.6041 0.015 Uiso calc R 1
C C17 0.2895(2) 0.4848(2) 0.60600(12) 0.0123(4) Uani d . 1
C C18 0.3603(2) 0.3900(2) 0.55377(12) 0.0116(4) Uani d . 1
H H18A 0.4279 0.3230 0.5764 0.014 Uiso calc R 1
C C19 0.3294(2) 0.3963(2) 0.46898(12) 0.0107(4) Uani d . 1
C C20 0.0565(2) 0.6734(2) 0.43629(12) 0.0114(4) Uani d . 1
C C21 0.4003(2) 0.2998(2) 0.40786(12) 0.0106(4) Uani d . 1
C C22 0.2451(2) -0.0043(2) 0.45983(13) 0.0125(4) Uani d . 1
O O1W 0.55695(16) 0.00217(15) 0.28937(9) 0.0130(3) Uani d . 1
H H1 0.6477 0.0287 0.2913 0.020 Uiso d R 1
H H2 0.5227 -0.0755 0.2593 0.020 Uiso d R 1
O O2W -0.15742(16) 0.07809(17) 0.30343(9) 0.0166(3) Uani d . 1
H H3 -0.1151 0.1488 0.2859 0.025 Uiso d R 1
H H4 -0.1159 0.0052 0.2830 0.025 Uiso d R 1
O O3W -0.09191(17) -0.20352(17) 0.24040(9) 0.0180(3) Uani d . 1
H H5 -0.0481 -0.2423 0.2819 0.027 Uiso d R 1
H H6 -0.1443 -0.2697 0.2077 0.027 Uiso d R 1
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_publ_flag
O13 Zn1 O1W 129.21(6) ?
O13 Zn1 N1 123.11(6) ?
O1W Zn1 N1 105.76(6) ?
O13 Zn1 O1 101.14(6) y
O1W Zn1 O1 100.48(6) ?
N1 Zn1 O1 79.40(6) ?
O13 Zn1 O3 93.10(6) ?
O1W Zn1 O3 89.12(6) ?
N1 Zn1 O3 72.01(6) ?
O1 Zn1 O3 151.36(5) y
N2 Zn2 N3 162.44(7) y
N2 Zn2 O11 118.12(6) ?
N3 Zn2 O11 78.99(6) ?
N2 Zn2 O8 76.65(6) ?
N3 Zn2 O8 106.40(6) ?
O11 Zn2 O8 97.59(6) ?
N2 Zn2 O6 75.85(6) ?
N3 Zn2 O6 101.32(6) ?
O11 Zn2 O6 90.99(6) y
O8 Zn2 O6 152.06(5) y
N2 Zn2 O13 90.61(6) ?
N3 Zn2 O13 72.57(6) ?
O11 Zn2 O13 151.16(5) y
O8 Zn2 O13 86.07(5) y
O6 Zn2 O13 99.08(5) ?
C5 N1 C1 119.59(17) ?
C5 N1 Zn1 124.22(13) ?
C1 N1 Zn1 115.71(13) ?
C8 N2 C12 119.71(17) ?
C8 N2 Zn2 120.75(13) ?
C12 N2 Zn2 119.54(13) ?
C19 N3 C15 118.98(17) ?
C19 N3 Zn2 124.50(13) ?
C15 N3 Zn2 116.52(13) ?
C22 N4 H4A 120.0 ?
C22 N4 H4B 120.0 ?
H4A N4 H4B 120.0 ?
C22 N5 H5A 120.0 ?
C22 N5 H5B 120.0 ?
H5A N5 H5B 120.0 ?
C22 N6 H6A 120.0 ?
C22 N6 H6B 120.0 ?
H6A N6 H6B 120.0 ?
C6 O1 Zn1 114.71(12) ?
C7 O3 Zn1 109.54(13) ?
C7 O4 H4C 109.5 ?
C3 O5 H5C 109.5 ?
C13 O6 Zn2 114.20(12) ?
C14 O8 Zn2 112.58(12) ?
C10 O10 H10A 109.5 ?
C20 O11 Zn2 116.08(13) ?
C21 O13 Zn1 110.63(12) ?
C21 O13 Zn2 112.70(12) ?
Zn1 O13 Zn2 136.65(7) ?
C17 O15 H15 109.5 ?
N1 C1 C2 122.10(18) ?
N1 C1 C6 114.11(17) ?
C2 C1 C6 123.76(18) ?
C1 C2 C3 118.71(18) ?
C1 C2 H2A 120.6 ?
C3 C2 H2A 120.6 ?
O5 C3 C2 118.70(18) ?
O5 C3 C4 122.27(18) ?
C2 C3 C4 119.01(18) ?
C5 C4 C3 117.96(18) ?
C5 C4 H4D 121.0 ?
C3 C4 H4D 121.0 ?
N1 C5 C4 122.62(18) ?
N1 C5 C7 113.35(17) ?
C4 C5 C7 124.03(18) ?
O2 C6 O1 126.81(19) ?
O2 C6 C1 117.40(18) ?
O1 C6 C1 115.79(17) ?
O3 C7 O4 125.56(18) ?
O3 C7 C5 119.99(18) ?
O4 C7 C5 114.45(17) ?
N2 C8 C9 122.00(18) ?
N2 C8 C13 113.48(17) ?
C9 C8 C13 124.49(18) ?
C8 C9 C10 119.03(19) ?
C8 C9 H9A 120.5 ?
C10 C9 H9A 120.5 ?
O10 C10 C11 117.85(18) ?
O10 C10 C9 123.52(18) ?
C11 C10 C9 118.63(18) ?
C12 C11 C10 118.62(18) ?
C12 C11 H11A 120.7 ?
C10 C11 H11A 120.7 ?
N2 C12 C11 122.00(18) ?
N2 C12 C14 113.65(17) ?
C11 C12 C14 124.34(17) ?
O7 C13 O6 127.34(19) ?
O7 C13 C8 116.96(18) ?
O6 C13 C8 115.64(17) ?
O9 C14 O8 126.80(19) ?
O9 C14 C12 116.56(18) ?
O8 C14 C12 116.62(17) ?
N3 C15 C16 122.62(19) ?
N3 C15 C20 113.29(17) ?
C16 C15 C20 124.07(18) ?
C15 C16 C17 118.16(18) ?
C15 C16 H16A 120.9 ?
C17 C16 H16A 120.9 ?
O15 C17 C16 124.33(18) ?
O15 C17 C18 116.65(18) ?
C16 C17 C18 119.00(18) ?
C19 C18 C17 118.50(19) ?
C19 C18 H18A 120.7 ?
C17 C18 H18A 120.8 ?
N3 C19 C18 122.71(18) ?
N3 C19 C21 114.77(17) ?
C18 C19 C21 122.52(18) ?
O12 C20 O11 125.77(19) ?
O12 C20 C15 119.31(18) ?
O11 C20 C15 114.91(17) ?
O14 C21 O13 123.87(18) ?
O14 C21 C19 120.94(18) ?
O13 C21 C19 115.19(17) ?
N4 C22 N6 120.63(19) ?
N4 C22 N5 120.05(19) ?
N6 C22 N5 119.30(19) ?
Zn1 O1W H1 107.7 ?
Zn1 O1W H2 110.3 ?
H1 O1W H2 118.8 ?
H3 O2W H4 103.0 ?
H5 O3W H6 107.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 O13 1.9541(14) y
Zn1 O1W 1.9599(14) y
Zn1 N1 2.0157(17) y
Zn1 O1 2.0955(14) y
Zn1 O3 2.4440(15) y
Zn2 N2 1.9965(17) y
Zn2 N3 2.0143(17) y
Zn2 O11 2.0715(14) y
Zn2 O8 2.2311(15) y
Zn2 O6 2.2320(15) y
Zn2 O13 2.3857(14) y
N1 C5 1.334(3) ?
N1 C1 1.340(3) ?
N2 C8 1.337(3) ?
N2 C12 1.344(2) ?
N3 C19 1.337(3) ?
N3 C15 1.346(2) ?
N4 C22 1.325(3) ?
N4 H4A 0.8800 ?
N4 H4B 0.8800 ?
N5 C22 1.328(3) ?
N5 H5A 0.8800 ?
N5 H5B 0.8800 ?
N6 C22 1.327(3) ?
N6 H6A 0.8800 ?
N6 H6B 0.8800 ?
O1 C6 1.273(2) ?
O2 C6 1.233(2) ?
O3 C7 1.229(2) ?
O4 C7 1.307(2) ?
O4 H4C 0.8400 ?
O5 C3 1.331(2) ?
O5 H5C 0.8400 ?
O6 C13 1.265(2) ?
O7 C13 1.251(2) ?
O8 C14 1.264(2) ?
O9 C14 1.243(2) ?
O10 C10 1.340(2) ?
O10 H10A 0.8400 ?
O11 C20 1.284(2) ?
O12 C20 1.231(2) ?
O13 C21 1.296(2) ?
O14 C21 1.232(2) ?
O15 C17 1.339(2) ?
O15 H15 0.8400 ?
C1 C2 1.382(3) ?
C1 C6 1.522(3) ?
C2 C3 1.393(3) ?
C2 H2A 0.9500 ?
C3 C4 1.409(3) ?
C4 C5 1.383(3) ?
C4 H4D 0.9500 ?
C5 C7 1.497(3) ?
C8 C9 1.377(3) ?
C8 C13 1.524(3) ?
C9 C10 1.401(3) ?
C9 H9A 0.9500 ?
C10 C11 1.399(3) ?
C11 C12 1.383(3) ?
C11 H11A 0.9500 ?
C12 C14 1.515(3) ?
C15 C16 1.385(3) ?
C15 C20 1.525(3) ?
C16 C17 1.399(3) ?
C16 H16A 0.9500 ?
C17 C18 1.405(3) ?
C18 C19 1.377(3) ?
C18 H18A 0.9500 ?
C19 C21 1.507(3) ?
O1W H1 0.8500 ?
O1W H2 0.8500 ?
O2W H3 0.8501 ?
O2W H4 0.8499 ?
O3W H5 0.8499 ?
O3W H6 0.8500 ?
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
N4 H4A O6 1_545 0.88 2.171 2.894(2) 139.09 y
N4 H4B O14 2_656 0.88 1.954 2.810(2) 163.93 y
N5 H5A O1W 2_656 0.88 2.286 3.074(2) 149.02 y
N5 H5B O12 2_566 0.88 2.178 2.949(2) 145.99 y
N6 H6A O3 1_555 0.88 2.075 2.901(2) 155.97 y
N6 H6B O12 2_566 0.88 2.087 2.882(2) 149.87 y
O4 H4C O3W 1_555 0.84 1.755 2.586(2) 170.15 y
O5 H5C O9 2_555 0.84 1.782 2.596(2) 162.80 y
O10 H10A O2 2_665 0.84 1.783 2.615(2) 170.55 y
O15 H15 O1 2_666 0.84 1.868 2.637(2) 151.53 y
O1W H1 O2W 1_655 0.85 1.794 2.642(2) 175.18 y
O1W H2 O7 1_545 0.85 1.759 2.609(2) 177.51 y
O2W H3 O8 1_555 0.85 2.069 2.912(2) 171.16 y
O2W H4 O3W 1_555 0.85 2.021 2.827(2) 157.98 y
O3W H5 O11 1_545 0.85 1.780 2.622(2) 170.26 y
O3W H6 O10 2_555 0.85 2.593 3.344(2) 148.01 y
C4 H4D O9 2_555 0.95 2.300 2.993(2) 129.00 y
C9 H9A O2 2_665 0.95 2.370 3.046(3) 128.00 y
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_publ_flag
O13 Zn1 N1 C5 -89.84(17) ?
O1W Zn1 N1 C5 75.66(17) ?
O1 Zn1 N1 C5 173.68(17) ?
O3 Zn1 N1 C5 -8.11(15) ?
O13 Zn1 N1 C1 98.09(15) ?
O1W Zn1 N1 C1 -96.40(14) ?
O1 Zn1 N1 C1 1.62(14) ?
O3 Zn1 N1 C1 179.83(15) ?
N3 Zn2 N2 C8 -80.4(3) ?
O11 Zn2 N2 C8 85.88(16) ?
O8 Zn2 N2 C8 177.43(16) ?
O6 Zn2 N2 C8 2.45(15) ?
O13 Zn2 N2 C8 -96.76(15) ?
N3 Zn2 N2 C12 98.9(3) ?
O11 Zn2 N2 C12 -94.91(15) ?
O8 Zn2 N2 C12 -3.36(14) ?
O6 Zn2 N2 C12 -178.34(16) ?
O13 Zn2 N2 C12 82.45(15) ?
N2 Zn2 N3 C19 -15.1(3) ?
O11 Zn2 N3 C19 177.21(16) ?
O8 Zn2 N3 C19 82.45(16) ?
O6 Zn2 N3 C19 -93.99(16) ?
O13 Zn2 N3 C19 2.08(15) ?
N2 Zn2 N3 C15 164.06(19) ?
O11 Zn2 N3 C15 -3.60(14) ?
O8 Zn2 N3 C15 -98.36(14) ?
O6 Zn2 N3 C15 85.20(14) ?
O13 Zn2 N3 C15 -178.73(15) ?
O13 Zn1 O1 C6 -120.04(14) ?
O1W Zn1 O1 C6 106.20(14) ?
N1 Zn1 O1 C6 1.94(14) ?
O3 Zn1 O1 C6 -1.6(2) ?
O13 Zn1 O3 C7 131.73(14) ?
O1W Zn1 O3 C7 -99.05(14) ?
N1 Zn1 O3 C7 7.85(13) ?
O1 Zn1 O3 C7 11.5(2) ?
N2 Zn2 O6 C13 -2.32(14) ?
N3 Zn2 O6 C13 159.91(14) ?
O11 Zn2 O6 C13 -121.12(14) ?
O8 Zn2 O6 C13 -12.8(2) ?
O13 Zn2 O6 C13 86.01(14) y
N2 Zn2 O8 C14 8.08(14) ?
N3 Zn2 O8 C14 -154.02(14) ?
O11 Zn2 O8 C14 125.28(14) ?
O6 Zn2 O8 C14 18.5(2) ?
O13 Zn2 O8 C14 -83.49(14) y
N2 Zn2 O11 C20 -171.55(13) ?
N3 Zn2 O11 C20 4.25(14) ?
O8 Zn2 O11 C20 109.57(14) ?
O6 Zn2 O11 C20 -97.09(14) ?
O13 Zn2 O11 C20 13.9(2) ?
O1W Zn1 O13 C21 7.05(16) ?
N1 Zn1 O13 C21 168.94(12) ?
O1 Zn1 O13 C21 -106.53(13) ?
O3 Zn1 O13 C21 98.44(13) ?
O1W Zn1 O13 Zn2 -171.49(8) ?
N1 Zn1 O13 Zn2 -9.60(14) ?
O1 Zn1 O13 Zn2 74.93(11) ?
O3 Zn1 O13 Zn2 -80.10(10) ?
N2 Zn2 O13 C21 170.56(13) ?
N3 Zn2 O13 C21 -4.31(13) ?
O11 Zn2 O13 C21 -14.27(19) ?
O8 Zn2 O13 C21 -112.87(13) ?
O6 Zn2 O13 C21 94.79(13) ?
N2 Zn2 O13 Zn1 -10.92(11) ?
N3 Zn2 O13 Zn1 174.20(12) ?
O11 Zn2 O13 Zn1 164.25(9) ?
O8 Zn2 O13 Zn1 65.65(10) ?
O6 Zn2 O13 Zn1 -86.69(11) ?
C5 N1 C1 C2 1.2(3) ?
Zn1 N1 C1 C2 173.70(15) ?
C5 N1 C1 C6 -176.84(17) ?
Zn1 N1 C1 C6 -4.4(2) ?
N1 C1 C2 C3 -1.5(3) ?
C6 C1 C2 C3 176.35(18) ?
C1 C2 C3 O5 -177.33(18) ?
C1 C2 C3 C4 1.1(3) ?
O5 C3 C4 C5 177.99(18) ?
C2 C3 C4 C5 -0.4(3) ?
C1 N1 C5 C4 -0.5(3) ?
Zn1 N1 C5 C4 -172.25(15) ?
C1 N1 C5 C7 179.16(17) ?
Zn1 N1 C5 C7 7.4(2) ?
C3 C4 C5 N1 0.0(3) ?
C3 C4 C5 C7 -179.55(18) ?
Zn1 O1 C6 O2 175.64(18) ?
Zn1 O1 C6 C1 -4.7(2) ?
N1 C1 C6 O2 -174.20(18) ?
C2 C1 C6 O2 7.8(3) ?
N1 C1 C6 O1 6.1(3) ?
C2 C1 C6 O1 -171.92(19) ?
Zn1 O3 C7 O4 172.31(16) ?
Zn1 O3 C7 C5 -7.0(2) ?
N1 C5 C7 O3 1.3(3) ?
C4 C5 C7 O3 -179.03(19) ?
N1 C5 C7 O4 -178.08(17) ?
C4 C5 C7 O4 1.5(3) ?
C12 N2 C8 C9 0.3(3) ?
Zn2 N2 C8 C9 179.54(15) ?
C12 N2 C8 C13 178.52(17) ?
Zn2 N2 C8 C13 -2.3(2) ?
N2 C8 C9 C10 0.2(3) ?
C13 C8 C9 C10 -177.83(19) ?
C8 C9 C10 O10 179.67(19) ?
C8 C9 C10 C11 -0.7(3) ?
O10 C10 C11 C12 -179.61(18) ?
C9 C10 C11 C12 0.7(3) ?
C8 N2 C12 C11 -0.3(3) ?
Zn2 N2 C12 C11 -179.50(15) ?
C8 N2 C12 C14 178.22(17) ?
Zn2 N2 C12 C14 -1.0(2) ?
C10 C11 C12 N2 -0.2(3) ?
C10 C11 C12 C14 -178.59(18) ?
Zn2 O6 C13 O7 178.91(18) ?
Zn2 O6 C13 C8 1.9(2) ?
N2 C8 C13 O7 -177.34(18) ?
C9 C8 C13 O7 0.8(3) ?
N2 C8 C13 O6 0.0(3) ?
C9 C8 C13 O6 178.2(2) ?
Zn2 O8 C14 O9 167.49(17) ?
Zn2 O8 C14 C12 -11.0(2) ?
N2 C12 C14 O9 -170.05(18) ?
C11 C12 C14 O9 8.4(3) ?
N2 C12 C14 O8 8.6(3) ?
C11 C12 C14 O8 -172.96(19) ?
C19 N3 C15 C16 -0.1(3) ?
Zn2 N3 C15 C16 -179.36(15) ?
C19 N3 C15 C20 -178.17(17) ?
Zn2 N3 C15 C20 2.6(2) ?
N3 C15 C16 C17 -1.7(3) ?
C20 C15 C16 C17 176.16(18) ?
C15 C16 C17 O15 -176.19(18) ?
C15 C16 C17 C18 2.1(3) ?
O15 C17 C18 C19 177.56(18) ?
C16 C17 C18 C19 -0.9(3) ?
C15 N3 C19 C18 1.5(3) ?
Zn2 N3 C19 C18 -179.35(14) ?
C15 N3 C19 C21 -179.06(17) ?
Zn2 N3 C19 C21 0.1(2) ?
C17 C18 C19 N3 -0.9(3) ?
C17 C18 C19 C21 179.63(17) ?
Zn2 O11 C20 O12 177.04(16) ?
Zn2 O11 C20 C15 -4.1(2) ?
N3 C15 C20 O12 -179.99(18) ?
C16 C15 C20 O12 2.0(3) ?
N3 C15 C20 O11 1.0(2) ?
C16 C15 C20 O11 -176.98(18) ?
Zn1 O13 C21 O14 7.2(2) ?
Zn2 O13 C21 O14 -173.85(16) ?
Zn1 O13 C21 C19 -173.27(12) ?
Zn2 O13 C21 C19 5.6(2) ?
N3 C19 C21 O14 175.23(18) ?
C18 C19 C21 O14 -5.3(3) ?
N3 C19 C21 O13 -4.3(2) ?
C18 C19 C21 O13 175.18(18) ?
