#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/86/2018643.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_2018643
loop_
_publ_author_name
'Petrus, Rafał'
'Sobota, Piotr'
_publ_section_title
;
 Two tetranuclear zinc clusters, [Zn₄(μ₃-OEt)₂(μ₂-MalO)₄Et₂]
 and
 [Zn₄(μ₃-GueO)₂(μ₂-GueO)₂(μ₂-MalO)₂(MalO)₂]·2C₇H₈,
 containing defective dicubane core geometries (MalOH is maltol and GueOH
 is guethol)
;
_journal_coeditor_code           LG3088
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m275
_journal_page_last               m280
_journal_paper_doi               10.1107/S0108270112036773
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Zn4 (C2 H5)2 (C2 H5 O)2 (C6 H5 O3)4]'
_chemical_formula_moiety         'C32 H40 O14 Zn4'
_chemical_formula_sum            'C32 H40 O14 Zn4'
_chemical_formula_weight         910.20
_chemical_name_systematic
;
di-μ₃-ethanolato-diethyltetrakis(μ₂-2-methyl-4-oxo-4H-pyran-3-
olato-κ³O³,O⁴:O³)tetrazinc(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.26(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.851(2)
_cell_length_b                   18.828(2)
_cell_length_c                   10.721(3)
_cell_measurement_reflns_used    6719
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.9968
_cell_measurement_theta_min      3.0099
_cell_volume                     1798.3(7)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Kuma KM-4 CCD κ-geometry'
_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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11678
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    2.701
_exptl_absorpt_correction_T_max  0.646
_exptl_absorpt_correction_T_min  0.499
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.3697
_exptl_crystal_size_mid          0.2173
_exptl_crystal_size_min          0.1619
_refine_diff_density_max         1.066
_refine_diff_density_min         -0.427
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3778
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0358
_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)+(0.0632P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                2953
_reflns_number_total             3778
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            lg3088.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018643
_cod_database_fobs_code          2018643
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn1 0.67689(4) 0.413106(18) 0.72023(4) 0.03172(12) Uani d . 1 1 . .
Zn Zn2 0.37495(4) 0.456431(16) 0.49952(4) 0.02778(12) Uani d . 1 1 . .
C C1 0.8234(4) 0.3819(2) 0.9141(4) 0.0561(11) Uani d . 1 1 . .
H H1A 0.7780 0.3895 0.9796 0.067 Uiso calc PR 0.582(15) 1 A 1
H H1B 0.8467 0.3307 0.9142 0.067 Uiso calc PR 0.582(15) 1 A 1
H H1C 0.8315 0.4217 0.9772 0.067 Uiso calc PR 0.418(15) 1 A 2
H H1D 0.7752 0.3421 0.9405 0.067 Uiso calc PR 0.418(15) 1 A 2
C C2A 0.9529(8) 0.4216(9) 0.9535(8) 0.081(5) Uani d P 0.582(15) 1 A 1
H H2A 1.0243 0.4076 1.0465 0.122 Uiso calc PR 0.582(15) 1 A 1
H H2B 0.9287 0.4721 0.9531 0.122 Uiso calc PR 0.582(15) 1 A 1
H H2C 0.9976 0.4133 0.8888 0.122 Uiso calc PR 0.582(15) 1 A 1
C C2B 0.9667(11) 0.3608(8) 0.9425(11) 0.055(3) Uani d P 0.418(15) 1 A 2
H H2D 1.0194 0.3481 1.0402 0.082 Uiso calc PR 0.418(15) 1 A 2
H H2E 1.0199 0.3998 0.9219 0.082 Uiso calc PR 0.418(15) 1 A 2
H H2F 0.9634 0.3195 0.8856 0.082 Uiso calc PR 0.418(15) 1 A 2
O O3 0.4944(2) 0.36549(10) 0.5894(2) 0.0349(5) Uani d . 1 1 . .
C C3 0.4468(4) 0.30895(16) 0.5025(4) 0.0377(8) Uani d . 1 1 A .
O O4 0.2576(2) 0.37831(11) 0.3454(3) 0.0367(5) Uani d . 1 1 . .
C C4 0.3186(4) 0.31885(16) 0.3687(4) 0.0396(8) Uani d . 1 1 A .
C C5 0.2712(4) 0.25959(19) 0.2712(5) 0.0523(10) Uani d . 1 1 . .
H H5 0.1914 0.2647 0.1819 0.063 Uiso calc R 1 1 A .
C C6 0.3444(5) 0.1978(2) 0.3122(6) 0.0610(13) Uani d . 1 1 A .
H H6 0.3176 0.1594 0.2488 0.073 Uiso calc R 1 1 . .
O O7 0.4543(3) 0.18798(13) 0.4397(4) 0.0603(8) Uani d . 1 1 . .
C C7 0.5058(4) 0.24318(17) 0.5361(5) 0.0496(10) Uani d . 1 1 A .
C C8 0.6249(5) 0.22151(19) 0.6764(5) 0.0666(13) Uani d . 1 1 . .
H H8A 0.6647 0.2639 0.7334 0.100 Uiso calc R 1 1 A .
H H8B 0.7064 0.1967 0.6651 0.100 Uiso calc R 1 1 . .
H H8C 0.5804 0.1898 0.7214 0.100 Uiso calc R 1 1 . .
O O9 0.2689(2) 0.55201(10) 0.4431(2) 0.0301(5) Uani d . 1 1 . .
C C9 0.1937(3) 0.56435(15) 0.5187(3) 0.0265(6) Uani d . 1 1 A .
O O10 0.2580(2) 0.45165(10) 0.6263(2) 0.0328(5) Uani d . 1 1 . .
C C10 0.1916(3) 0.50809(16) 0.6172(3) 0.0294(6) Uani d . 1 1 A .
C C11 0.1103(3) 0.52080(19) 0.6975(4) 0.0360(7) Uani d . 1 1 . .
H H11 0.1066 0.4867 0.7613 0.043 Uiso calc R 1 1 A .
C C12 0.0413(3) 0.58171(19) 0.6787(4) 0.0421(9) Uani d . 1 1 A .
H H12 -0.0144 0.5913 0.7305 0.051 Uiso calc R 1 1 . .
O O13 0.0443(2) 0.63315(12) 0.5881(3) 0.0428(6) Uani d . 1 1 . .
C C13 0.1215(3) 0.62466(16) 0.5082(4) 0.0352(7) Uani d . 1 1 A .
C C14 0.1131(4) 0.68768(17) 0.4136(5) 0.0568(11) Uani d . 1 1 . .
H H14A 0.0298 0.6804 0.3226 0.085 Uiso calc R 1 1 A .
H H14B 0.2074 0.6911 0.4039 0.085 Uiso calc R 1 1 . .
H H14C 0.0969 0.7317 0.4540 0.085 Uiso calc R 1 1 . .
O O15 0.5592(2) 0.50125(9) 0.6610(2) 0.0278(4) Uani d . 1 1 . .
C C15 0.5506(4) 0.54704(16) 0.7726(4) 0.0389(8) Uani d . 1 1 A .
H H15A 0.5284 0.5960 0.7357 0.047 Uiso calc PR 0.513(8) 1 B 1
H H15B 0.4624 0.5308 0.7865 0.047 Uiso calc PR 0.513(8) 1 B 1
H H15C 0.4586 0.5763 0.7306 0.047 Uiso calc PR 0.487(8) 1 B 2
H H15D 0.6372 0.5800 0.8054 0.047 Uiso calc PR 0.487(8) 1 B 2
C C16A 0.6732(8) 0.5514(4) 0.9051(8) 0.048(2) Uani d P 0.513(8) 1 A 1
H H16A 0.6473 0.5836 0.9636 0.072 Uiso calc PR 0.513(8) 1 B 1
H H16B 0.7617 0.5697 0.8960 0.072 Uiso calc PR 0.513(8) 1 B 1
H H16C 0.6951 0.5041 0.9471 0.072 Uiso calc PR 0.513(8) 1 B 1
C C16B 0.5490(8) 0.5060(3) 0.9098(7) 0.0353(19) Uani d P 0.487(8) 1 A 2
H H16D 0.5426 0.5414 0.9741 0.053 Uiso calc PR 0.487(8) 1 B 2
H H16E 0.6414 0.4783 0.9557 0.053 Uiso calc PR 0.487(8) 1 B 2
H H16F 0.4621 0.4742 0.8802 0.053 Uiso calc PR 0.487(8) 1 B 2
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 Zn1 O9 . 3_666 127.25(13) yes
O3 Zn1 C1 . . 128.92(14) yes
O3 Zn1 O9 . 3_666 91.59(9) yes
O3 Zn1 O15 . . 85.46(8) yes
O15 Zn1 C1 . . 129.28(14) yes
O15 Zn1 O9 . 3_666 78.19(8) yes
O3 Zn2 O4 . . 78.68(9) yes
O3 Zn2 O10 . . 91.31(8) yes
O3 Zn2 O15 . . 80.04(8) yes
O3 Zn2 O15 . 3_666 111.14(8) yes
O4 Zn2 O15 . 3_666 83.62(8) yes
O9 Zn2 O3 . . 170.61(9) yes
O9 Zn2 O4 . . 109.72(9) yes
O9 Zn2 O10 . . 82.98(8) yes
O9 Zn2 O15 . . 92.50(8) yes
O9 Zn2 O15 . 3_666 74.74(7) yes
O10 Zn2 O4 . . 101.70(8) yes
O10 Zn2 O15 . 3_666 157.55(7) yes
O15 Zn2 O4 . . 155.76(7) yes
O15 Zn2 O10 . . 90.22(8) yes
O15 Zn2 O15 . 3_666 93.39(8) yes
O3 Zn1 Zn2 . . 42.88(6) ?
O15 Zn1 Zn2 . . 43.21(6) ?
C1 Zn1 Zn2 . . 154.94(12) ?
O9 Zn1 Zn2 3_666 . 77.42(6) ?
O9 Zn2 Zn2 . 3_666 80.34(6) ?
O3 Zn2 Zn2 . 3_666 98.64(6) ?
O15 Zn2 Zn2 . 3_666 48.81(6) ?
O10 Zn2 Zn2 . 3_666 134.38(6) ?
O4 Zn2 Zn2 . 3_666 123.88(6) ?
O15 Zn2 Zn2 3_666 3_666 44.58(5) ?
O9 Zn2 Zn1 . . 132.85(6) ?
O3 Zn2 Zn1 . . 40.21(6) ?
O15 Zn2 Zn1 . . 40.40(5) ?
O10 Zn2 Zn1 . . 96.26(6) ?
O4 Zn2 Zn1 . . 116.46(6) ?
O15 Zn2 Zn1 3_666 . 100.83(6) ?
Zn2 Zn2 Zn1 3_666 . 66.80(2) ?
C2B C1 C2A . . 50.0(5) ?
C2B C1 Zn1 . . 121.4(5) ?
C2A C1 Zn1 . . 108.3(5) ?
C2B C1 H1A . . 128.2 ?
C2A C1 H1A . . 110.0 ?
Zn1 C1 H1A . . 110.0 ?
C2B C1 H1B . . 60.1 ?
C2A C1 H1B . . 110.0 ?
Zn1 C1 H1B . . 110.0 ?
H1A C1 H1B . . 108.4 ?
C2B C1 H1C . . 107.0 ?
C2A C1 H1C . . 65.5 ?
Zn1 C1 H1C . . 107.0 ?
H1A C1 H1C . . 48.4 ?
H1B C1 H1C . . 141.8 ?
C2B C1 H1D . . 107.0 ?
C2A C1 H1D . . 144.6 ?
Zn1 C1 H1D . . 107.0 ?
H1A C1 H1D . . 59.4 ?
H1B C1 H1D . . 53.4 ?
H1C C1 H1D . . 106.7 ?
C1 C2A H2A . . 109.5 ?
C1 C2A H2B . . 109.5 ?
H2A C2A H2B . . 109.5 ?
C1 C2A H2C . . 109.5 ?
H2A C2A H2C . . 109.5 ?
H2B C2A H2C . . 109.5 ?
C1 C2B H2D . . 109.5 ?
C1 C2B H2E . . 109.5 ?
H2D C2B H2E . . 109.5 ?
C1 C2B H2F . . 109.5 ?
H2D C2B H2F . . 109.5 ?
H2E C2B H2F . . 109.5 ?
C3 O3 Zn1 . . 142.24(19) ?
C3 O3 Zn2 . . 111.56(19) ?
Zn1 O3 Zn2 . . 96.91(8) ?
C7 C3 O3 . . 123.5(3) ?
C7 C3 C4 . . 118.1(3) ?
O3 C3 C4 . . 118.2(3) ?
C4 O4 Zn2 . . 114.0(2) ?
O4 C4 C5 . . 124.3(4) ?
O4 C4 C3 . . 116.9(3) ?
C5 C4 C3 . . 118.8(3) ?
C6 C5 C4 . . 117.7(4) ?
C6 C5 H5 . . 121.1 ?
C4 C5 H5 . . 121.1 ?
C5 C6 O7 . . 122.7(4) ?
C5 C6 H6 . . 118.7 ?
O7 C6 H6 . . 118.7 ?
C6 O7 C7 . . 121.9(3) ?
C3 C7 O7 . . 120.3(4) ?
C3 C7 C8 . . 125.0(4) ?
O7 C7 C8 . . 114.6(3) ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C9 O9 Zn2 . . 108.77(18) ?
C9 O9 Zn1 . 3_666 147.41(18) ?
Zn2 O9 Zn1 . 3_666 103.77(8) ?
C13 C9 O9 . . 121.2(3) ?
C13 C9 C10 . . 119.9(3) ?
O9 C9 C10 . . 118.9(2) ?
C10 O10 Zn2 . . 109.14(19) ?
O10 C10 C11 . . 121.0(3) ?
O10 C10 C9 . . 119.9(3) ?
C11 C10 C9 . . 119.1(3) ?
C12 C11 C10 . . 116.4(3) ?
C12 C11 H11 . . 121.8 ?
C10 C11 H11 . . 121.8 ?
C11 C12 O13 . . 124.0(3) ?
C11 C12 H12 . . 118.0 ?
O13 C12 H12 . . 118.0 ?
C13 O13 C12 . . 122.7(2) ?
C9 C13 O13 . . 117.9(3) ?
C9 C13 C14 . . 126.5(3) ?
O13 C13 C14 . . 115.6(3) ?
C13 C14 H14A . . 109.5 ?
C13 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C13 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C15 O15 Zn1 . . 116.81(19) ?
C15 O15 Zn2 . . 124.64(17) ?
Zn1 O15 Zn2 . . 96.39(8) ?
C15 O15 Zn2 . 3_666 122.84(16) ?
Zn1 O15 Zn2 . 3_666 103.03(8) ?
Zn2 O15 Zn2 . 3_666 86.61(8) ?
C16A C15 O15 . . 121.0(4) ?
C16A C15 C16B . . 57.9(4) ?
O15 C15 C16B . . 117.4(3) ?
C16A C15 H15A . . 107.1 ?
O15 C15 H15A . . 107.1 ?
C16B C15 H15A . . 134.4 ?
C16A C15 H15B . . 107.1 ?
O15 C15 H15B . . 107.1 ?
C16B C15 H15B . . 52.1 ?
H15A C15 H15B . . 106.8 ?
C16A C15 H15C . . 130.2 ?
O15 C15 H15C . . 107.9 ?
C16B C15 H15C . . 107.9 ?
H15A C15 H15C . . 45.3 ?
H15B C15 H15C . . 63.2 ?
C16A C15 H15D . . 51.1 ?
O15 C15 H15D . . 107.9 ?
C16B C15 H15D . . 107.9 ?
H15A C15 H15D . . 64.5 ?
H15B C15 H15D . . 144.9 ?
H15C C15 H15D . . 107.2 ?
C15 C16A H16A . . 109.5 ?
C15 C16A H16B . . 109.5 ?
H16A C16A H16B . . 109.5 ?
C15 C16A H16C . . 109.5 ?
H16A C16A H16C . . 109.5 ?
H16B C16A H16C . . 109.5 ?
C15 C16B H16D . . 109.5 ?
C15 C16B H16E . . 109.5 ?
H16D C16B H16E . . 109.5 ?
C15 C16B H16F . . 109.5 ?
H16D C16B H16F . . 109.5 ?
H16E C16B H16F . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 C1 . 2.047(4) yes
Zn1 O3 . 1.962(2) yes
Zn1 O9 3_666 2.141(2) yes
Zn1 O15 . 1.968(2) yes
Zn2 O3 . 2.068(2) yes
Zn2 O4 . 2.145(2) yes
Zn2 O9 . 2.039(2) yes
Zn2 O10 . 2.126(2) yes
Zn2 O15 . 2.079(2) yes
Zn2 O15 3_666 2.229(2) yes
C1 C2B . 1.370(12) ?
C1 C2A . 1.381(11) ?
C1 H1A . 0.9900 ?
C1 H1B . 0.9900 ?
C1 H1C . 0.9900 ?
C1 H1D . 0.9900 ?
C2A H2A . 0.9800 ?
C2A H2B . 0.9800 ?
C2A H2C . 0.9800 ?
C2B H2D . 0.9800 ?
C2B H2E . 0.9800 ?
C2B H2F . 0.9800 ?
O3 C3 . 1.359(4) ?
C3 C7 . 1.350(4) ?
C3 C4 . 1.464(5) ?
O4 C4 . 1.244(4) ?
C4 C5 . 1.462(5) ?
C5 C6 . 1.340(6) ?
C5 H5 . 0.9500 ?
C6 O7 . 1.346(6) ?
C6 H6 . 0.9500 ?
O7 C7 . 1.399(5) ?
C7 C8 . 1.516(6) ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8 H8C . 0.9800 ?
O9 C9 . 1.331(4) ?
O9 Zn1 3_666 2.141(2) ?
C9 C13 . 1.319(4) ?
C9 C10 . 1.502(4) ?
O10 C10 . 1.230(3) ?
C10 C11 . 1.424(4) ?
C11 C12 . 1.304(5) ?
C11 H11 . 0.9500 ?
C12 O13 . 1.381(4) ?
C12 H12 . 0.9500 ?
O13 C13 . 1.376(4) ?
C13 C14 . 1.540(5) ?
C14 H14A . 0.9800 ?
C14 H14B . 0.9800 ?
C14 H14C . 0.9800 ?
O15 C15 . 1.507(4) ?
O15 Zn2 3_666 2.229(2) ?
C15 C16A . 1.421(8) ?
C15 C16B . 1.667(7) ?
C15 H15A . 0.9900 ?
C15 H15B . 0.9900 ?
C15 H15C . 0.9900 ?
C15 H15D . 0.9900 ?
C16A H16A . 0.9800 ?
C16A H16B . 0.9800 ?
C16A H16C . 0.9800 ?
C16B H16D . 0.9800 ?
C16B H16E . 0.9800 ?
C16B H16F . 0.9800 ?
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
C6 H6 O10 4_565 0.95 2.40 3.342(4) 169
C8 H8A O3 . 0.98 2.58 2.974(4) 104
C12 H12 O4 3_566 0.95 2.25 2.942(4) 129
C15 H15B O10 . 0.99 2.51 3.184(4) 126
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_4
_geom_torsion
O3 Zn1 Zn2 O9 . . 170.82(12)
O15 Zn1 Zn2 O9 . . 3.27(12)
C1 Zn1 Zn2 O9 . . 87.9(3)
O9 Zn1 Zn2 O9 3_666 . -82.78(10)
O15 Zn1 Zn2 O3 . . -167.55(13)
C1 Zn1 Zn2 O3 . . -82.9(3)
O9 Zn1 Zn2 O3 3_666 . 106.39(11)
O3 Zn1 Zn2 O15 . . 167.55(13)
C1 Zn1 Zn2 O15 . . 84.6(3)
O9 Zn1 Zn2 O15 3_666 . -86.06(10)
O3 Zn1 Zn2 O10 . . 84.60(11)
O15 Zn1 Zn2 O10 . . -82.95(10)
C1 Zn1 Zn2 O10 . . 1.7(3)
O9 Zn1 Zn2 O10 3_666 . -169.00(7)
O3 Zn1 Zn2 O4 . . -21.81(12)
O15 Zn1 Zn2 O4 . . 170.65(11)
C1 Zn1 Zn2 O4 . . -104.7(3)
O9 Zn1 Zn2 O4 3_666 . 84.59(9)
O3 Zn1 Zn2 O15 . 3_666 -110.02(11)
O15 Zn1 Zn2 O15 . 3_666 82.43(11)
C1 Zn1 Zn2 O15 . 3_666 167.1(3)
O9 Zn1 Zn2 O15 3_666 3_666 -3.63(7)
O3 Zn1 Zn2 Zn2 . 3_666 -139.46(10)
O15 Zn1 Zn2 Zn2 . 3_666 52.99(9)
C1 Zn1 Zn2 Zn2 . 3_666 137.6(3)
O9 Zn1 Zn2 Zn2 3_666 3_666 -33.07(5)
O3 Zn1 C1 C2B . . 111.4(7)
O15 Zn1 C1 C2B . . -126.7(7)
O9 Zn1 C1 C2B 3_666 . -19.8(8)
Zn2 Zn1 C1 C2B . . 171.6(7)
O3 Zn1 C1 C2A . . 165.2(6)
O15 Zn1 C1 C2A . . -72.9(7)
O9 Zn1 C1 C2A 3_666 . 34.0(7)
Zn2 Zn1 C1 C2A . . -134.6(6)
O15 Zn1 O3 C3 . . 148.1(3)
C1 Zn1 O3 C3 . . -73.1(4)
O9 Zn1 O3 C3 3_666 . 70.1(3)
Zn2 Zn1 O3 C3 . . 139.6(4)
O15 Zn1 O3 Zn2 . . 8.52(9)
C1 Zn1 O3 Zn2 . . 147.30(16)
O9 Zn1 O3 Zn2 3_666 . -69.50(9)
O15 Zn2 O3 C3 . . -162.9(2)
O10 Zn2 O3 C3 . . 107.14(19)
O4 Zn2 O3 C3 . . 5.46(18)
O15 Zn2 O3 C3 3_666 . -73.07(19)
Zn2 Zn2 O3 C3 3_666 . -117.54(18)
Zn1 Zn2 O3 C3 . . -154.7(2)
O15 Zn2 O3 Zn1 . . -8.16(8)
O10 Zn2 O3 Zn1 . . -98.15(10)
O4 Zn2 O3 Zn1 . . 160.17(10)
O15 Zn2 O3 Zn1 3_666 . 81.64(10)
Zn2 Zn2 O3 Zn1 3_666 . 37.17(8)
Zn1 O3 C3 C7 . . 44.1(5)
Zn2 O3 C3 C7 . . -179.8(3)
Zn1 O3 C3 C4 . . -139.9(3)
Zn2 O3 C3 C4 . . -3.7(3)
O9 Zn2 O4 C4 . . 177.1(2)
O3 Zn2 O4 C4 . . -7.3(2)
O15 Zn2 O4 C4 . . 21.7(3)
O10 Zn2 O4 C4 . . -96.3(2)
O15 Zn2 O4 C4 3_666 . 105.8(2)
Zn2 Zn2 O4 C4 3_666 . 85.6(2)
Zn1 Zn2 O4 C4 . . 6.9(2)
Zn2 O4 C4 C5 . . -172.0(3)
Zn2 O4 C4 C3 . . 7.4(3)
C7 C3 C4 O4 . . 173.6(3)
O3 C3 C4 O4 . . -2.7(4)
C7 C3 C4 C5 . . -7.0(5)
O3 C3 C4 C5 . . 176.7(3)
O4 C4 C5 C6 . . -177.8(3)
C3 C4 C5 C6 . . 2.8(5)
C4 C5 C6 O7 . . 2.5(6)
C5 C6 O7 C7 . . -3.8(6)
O3 C3 C7 O7 . . -178.0(3)
C4 C3 C7 O7 . . 5.9(5)
O3 C3 C7 C8 . . 4.2(5)
C4 C3 C7 C8 . . -171.8(3)
C6 O7 C7 C3 . . -0.8(5)
C6 O7 C7 C8 . . 177.2(3)
O15 Zn2 O9 C9 . . -85.37(18)
O10 Zn2 O9 C9 . . 4.55(18)
O4 Zn2 O9 C9 . . 104.51(18)
O15 Zn2 O9 C9 3_666 . -178.20(19)
Zn2 Zn2 O9 C9 3_666 . -132.83(18)
Zn1 Zn2 O9 C9 . . -87.49(18)
O15 Zn2 O9 Zn1 . 3_666 96.63(10)
O10 Zn2 O9 Zn1 . 3_666 -173.45(10)
O4 Zn2 O9 Zn1 . 3_666 -73.49(10)
O15 Zn2 O9 Zn1 3_666 3_666 3.79(8)
Zn2 Zn2 O9 Zn1 3_666 3_666 49.17(7)
Zn1 Zn2 O9 Zn1 . 3_666 94.51(10)
Zn2 O9 C9 C13 . . 176.2(2)
Zn1 O9 C9 C13 3_666 . -7.4(5)
Zn2 O9 C9 C10 . . -3.9(3)
Zn1 O9 C9 C10 3_666 . 172.5(2)
O9 Zn2 O10 C10 . . -4.9(2)
O3 Zn2 O10 C10 . . 167.6(2)
O15 Zn2 O10 C10 . . 87.6(2)
O4 Zn2 O10 C10 . . -113.7(2)
O15 Zn2 O10 C10 3_666 . -11.9(3)
Zn2 Zn2 O10 C10 3_666 . 64.2(2)
Zn1 Zn2 O10 C10 . . 127.61(19)
Zn2 O10 C10 C11 . . -176.6(2)
Zn2 O10 C10 C9 . . 4.3(3)
C13 C9 C10 O10 . . 179.5(3)
O9 C9 C10 O10 . . -0.4(4)
C13 C9 C10 C11 . . 0.4(4)
O9 C9 C10 C11 . . -179.5(3)
O10 C10 C11 C12 . . -178.8(3)
C9 C10 C11 C12 . . 0.3(4)
C10 C11 C12 O13 . . -0.5(5)
C11 C12 O13 C13 . . 0.0(5)
O9 C9 C13 O13 . . 179.0(3)
C10 C9 C13 O13 . . -0.9(4)
O9 C9 C13 C14 . . -0.5(5)
C10 C9 C13 C14 . . 179.6(3)
C12 O13 C13 C9 . . 0.7(4)
C12 O13 C13 C14 . . -179.7(3)
O3 Zn1 O15 C15 . . 125.75(18)
C1 Zn1 O15 C15 . . -12.8(2)
O9 Zn1 O15 C15 3_666 . -141.66(19)
Zn2 Zn1 O15 C15 . . 134.2(2)
O3 Zn1 O15 Zn2 . . -8.47(9)
C1 Zn1 O15 Zn2 . . -146.99(15)
O9 Zn1 O15 Zn2 3_666 . 84.12(9)
O3 Zn1 O15 Zn2 . 3_666 -96.45(10)
C1 Zn1 O15 Zn2 . 3_666 125.03(16)
O9 Zn1 O15 Zn2 3_666 3_666 -3.86(8)
Zn2 Zn1 O15 Zn2 . 3_666 -87.98(10)
O9 Zn2 O15 C15 . . 53.4(2)
O3 Zn2 O15 C15 . . -120.9(2)
O10 Zn2 O15 C15 . . -29.6(2)
O4 Zn2 O15 C15 . . -149.7(2)
O15 Zn2 O15 C15 3_666 . 128.3(2)
Zn2 Zn2 O15 C15 3_666 . 128.3(2)
Zn1 Zn2 O15 C15 . . -129.0(2)
O9 Zn2 O15 Zn1 . . -177.60(8)
O3 Zn2 O15 Zn1 . . 8.13(8)
O10 Zn2 O15 Zn1 . . 99.42(8)
O4 Zn2 O15 Zn1 . . -20.8(2)
O15 Zn2 O15 Zn1 3_666 . -102.75(9)
Zn2 Zn2 O15 Zn1 3_666 . -102.75(9)
O9 Zn2 O15 Zn2 . 3_666 -74.85(7)
O3 Zn2 O15 Zn2 . 3_666 110.88(8)
O10 Zn2 O15 Zn2 . 3_666 -157.83(7)
O4 Zn2 O15 Zn2 . 3_666 82.0(2)
O15 Zn2 O15 Zn2 3_666 3_666 0.0
Zn1 Zn2 O15 Zn2 . 3_666 102.75(9)
Zn1 O15 C15 C16A . . 33.4(5)
Zn2 O15 C15 C16A . . 153.5(4)
Zn2 O15 C15 C16A 3_666 . -95.4(5)
Zn1 O15 C15 C16B . . -33.9(4)
Zn2 O15 C15 C16B . . 86.1(4)
Zn2 O15 C15 C16B 3_666 . -162.7(3)
