#------------------------------------------------------------------------------
#$Date: 2021-11-10 12:39:57 +0200 (Wed, 10 Nov 2021) $
#$Revision: 270574 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/51/1565171.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_1565171
loop_
_publ_author_name
'Kerber, William D.'
'Hartnett, D. Sean'
'Wang, Aiqiu'
'Mafrice, Carson Hawkins'
'Siegler, Maxime A.'
_publ_section_title
;
 Enhanced relative stability of heterobimetallic Fe(II), Zn(II), and
 Mg(II) clusters supported by a µ-phenoxo bridge
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119547
_journal_paper_doi               10.1016/j.ica.2020.119547
_journal_volume                  506
_journal_year                    2020
_chemical_formula_moiety
'2(C16 H20 F N2 O12 Zn2), H12 O6 Zn, 10(H2 O)'
_chemical_formula_sum            'C32 H72 F2 N4 O40 Zn5'
_chemical_formula_weight         1517.78
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                102.549(2)
_cell_angle_beta                 109.982(3)
_cell_angle_gamma                105.130(3)
_cell_formula_units_Z            1
_cell_length_a                   10.5309(3)
_cell_length_b                   10.8052(3)
_cell_length_c                   13.7649(4)
_cell_measurement_reflns_used    11718
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.66
_cell_measurement_theta_min      3.05
_cell_volume                     1337.44(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2015)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21754
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.074
_diffrn_standards_decay_%        .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_exptl_absorpt_coefficient_mu    2.332
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.629
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_description       'small thick plate'
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6140
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0220
_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)+(0.0211P)²+0.9821P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0515
_refine_ls_wR_factor_ref         0.0532
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5576
_reflns_number_total             6140
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Kerber_1293_Structure2.cif
_cod_data_source_block           2
_cod_original_cell_volume        1337.44(7)
_cod_database_code               1565171
_shelx_shelxl_version_number     2014/7
_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'
'-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_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 0.82657(2) 0.37795(2) 0.08177(2) 0.00811(5) Uani 1 1 d . . . . .
Zn2 Zn 0.86551(2) 0.24798(2) 0.31265(2) 0.00964(5) Uani 1 1 d . . . . .
C1 C 0.83165(18) 0.25597(16) -0.12113(13) 0.0098(3) Uani 1 1 d . . . . .
C2 C 0.67064(18) 0.22675(16) -0.15401(13) 0.0099(3) Uani 1 1 d . . . . .
H2A H 0.6425 0.2913 -0.1902 0.012 Uiso 1 1 calc R U . . .
H2B H 0.6144 0.1335 -0.2079 0.012 Uiso 1 1 calc R U . . .
C3 C 0.51946(18) 0.29655(16) -0.06513(13) 0.0109(3) Uani 1 1 d . . . . .
H3A H 0.4229 0.2222 -0.1033 0.013 Uiso 1 1 calc R U . . .
H3B H 0.5224 0.3589 -0.1081 0.013 Uiso 1 1 calc R U . . .
C4 C 0.54046(18) 0.37429(16) 0.04942(13) 0.0103(3) Uani 1 1 d . . . . .
C5 C 0.58677(18) 0.10547(16) -0.04330(13) 0.0103(3) Uani 1 1 d . . . . .
H5A H 0.5045 0.0393 -0.1121 0.012 Uiso 1 1 calc R U . . .
H5B H 0.5511 0.1165 0.0147 0.012 Uiso 1 1 calc R U . . .
C6 C 0.70391(18) 0.04712(16) -0.01174(13) 0.0097(3) Uani 1 1 d . . . . .
C7 C 0.69159(18) -0.07519(16) -0.08137(13) 0.0110(3) Uani 1 1 d . . . . .
H7 H 0.6140 -0.1186 -0.1527 0.013 Uiso 1 1 calc R U . . .
C8 C 0.79443(19) -0.13138(16) -0.04433(14) 0.0119(3) Uani 1 1 d . . . . .
C9 C 0.90792(19) -0.07286(17) 0.05849(14) 0.0119(3) Uani 1 1 d . . . . .
H9 H 0.9751 -0.1159 0.0821 0.014 Uiso 1 1 calc R U . . .
C10 C 0.92305(18) 0.05076(16) 0.12770(13) 0.0105(3) Uani 1 1 d . . . . .
C11 C 0.82081(18) 0.11127(16) 0.09240(13) 0.0100(3) Uani 1 1 d . . . . .
C12 C 1.05152(18) 0.12224(17) 0.23752(13) 0.0108(3) Uani 1 1 d . . . . .
H12A H 1.1180 0.0713 0.2453 0.013 Uiso 1 1 calc R U . . .
H12B H 1.1049 0.2145 0.2410 0.013 Uiso 1 1 calc R U . . .
C13 C 0.93324(19) -0.00003(17) 0.33322(14) 0.0135(3) Uani 1 1 d . . . . .
H13A H 0.9920 -0.0107 0.4021 0.016 Uiso 1 1 calc R U . . .
H13B H 0.9264 -0.0720 0.2711 0.016 Uiso 1 1 calc R U . . .
C14 C 0.78169(19) -0.01989(16) 0.32619(13) 0.0108(3) Uani 1 1 d . . . . .
C15 C 1.13489(19) 0.22155(17) 0.43427(13) 0.0131(3) Uani 1 1 d . . . . .
H15A H 1.2215 0.2024 0.4335 0.016 Uiso 1 1 calc R U . . .
H15B H 1.1184 0.2000 0.4963 0.016 Uiso 1 1 calc R U . . .
C16 C 1.16297(19) 0.37235(18) 0.45140(13) 0.0140(3) Uani 1 1 d . . . . .
N1 N 0.63292(15) 0.23868(13) -0.05964(11) 0.0081(3) Uani 1 1 d . . . . .
N2 N 1.00782(15) 0.13417(14) 0.33051(11) 0.0106(3) Uani 1 1 d . . . . .
O1 O 0.91981(12) 0.31694(11) -0.02063(9) 0.0102(2) Uani 1 1 d . . . . .
O2 O 0.87078(13) 0.22393(12) -0.19630(9) 0.0131(2) Uani 1 1 d . . . . .
O3 O 0.66599(13) 0.41398(11) 0.12873(9) 0.0111(2) Uani 1 1 d . . . . .
O4 O 0.43574(13) 0.39735(12) 0.05978(10) 0.0132(2) Uani 1 1 d . . . . .
O5 O 0.83442(13) 0.23223(11) 0.15784(9) 0.0100(2) Uani 1 1 d . . . . .
O6 O 0.73202(13) 0.07386(12) 0.31442(10) 0.0127(2) Uani 1 1 d . . . . .
O7 O 0.71284(14) -0.13023(12) 0.33074(10) 0.0161(3) Uani 1 1 d . . . . .
O8 O 1.05702(13) 0.40568(12) 0.40416(9) 0.0136(2) Uani 1 1 d . . . . .
O9 O 1.28817(14) 0.45644(13) 0.51251(11) 0.0224(3) Uani 1 1 d . . . . .
O1W O 0.99971(14) 0.52771(12) 0.21118(10) 0.0134(2) Uani 1 1 d D . . . .
H1W1 H 1.025(2) 0.6060(19) 0.2057(17) 0.020 Uiso 1 1 d D U . . .
H1W2 H 1.077(2) 0.520(2) 0.2468(17) 0.020 Uiso 1 1 d D U . . .
O2W O 0.81327(14) 0.53780(13) 0.00725(11) 0.0157(3) Uani 1 1 d D . . . .
H2W1 H 0.756(2) 0.573(2) 0.0003(18) 0.024 Uiso 1 1 d D U . . .
H2W2 H 0.888(2) 0.587(2) 0.0071(18) 0.024 Uiso 1 1 d D U . . .
O3W O 0.72241(14) 0.34228(13) 0.31564(11) 0.0145(3) Uani 1 1 d D . . . .
H3W1 H 0.725(2) 0.396(2) 0.3691(15) 0.022 Uiso 1 1 d D U . . .
H3W2 H 0.695(2) 0.369(2) 0.2636(15) 0.022 Uiso 1 1 d D U . . .
F1 F 0.78351(11) -0.24986(9) -0.11289(8) 0.0147(2) Uani 1 1 d . . . . .
Zn3 Zn 0.5000 0.0000 0.5000 0.01001(6) Uani 1 2 d S . P . .
O4W O 0.27282(14) -0.09882(13) 0.41749(10) 0.0143(2) Uani 1 1 d D . . . .
H4W1 H 0.237(2) -0.130(2) 0.3496(15) 0.021 Uiso 1 1 d D U . . .
H4W2 H 0.234(2) -0.158(2) 0.4362(17) 0.021 Uiso 1 1 d D U . . .
O5W O 0.50294(14) 0.07293(13) 0.37156(10) 0.0136(2) Uani 1 1 d D . . . .
H5W1 H 0.570(2) 0.079(2) 0.3544(17) 0.020 Uiso 1 1 d D U . . .
H5W2 H 0.485(2) 0.142(2) 0.3727(18) 0.020 Uiso 1 1 d D U . . .
O6W O 0.53184(14) -0.17302(12) 0.43058(10) 0.0138(2) Uani 1 1 d D . . . .
H6W1 H 0.574(2) -0.165(2) 0.3922(17) 0.021 Uiso 1 1 d D U . . .
H6W2 H 0.457(2) -0.242(2) 0.3974(17) 0.021 Uiso 1 1 d D U . . .
O7W O 0.80902(18) 0.65878(15) 0.31246(11) 0.0276(3) Uani 1 1 d D . . . .
H7W1 H 0.777(3) 0.721(2) 0.310(2) 0.041 Uiso 1 1 d D U . . .
H7W2 H 0.780(3) 0.607(2) 0.2503(18) 0.041 Uiso 1 1 d D U . . .
O8W O 0.48081(15) 0.49248(14) 0.27430(11) 0.0194(3) Uani 1 1 d D . . . .
H8W1 H 0.471(2) 0.466(2) 0.2091(15) 0.029 Uiso 1 1 d D U . . .
H8W2 H 0.567(2) 0.536(2) 0.3127(17) 0.029 Uiso 1 1 d D U . . .
O9W O 0.42298(16) 0.29240(14) 0.37216(12) 0.0223(3) Uani 1 1 d D . . . .
H9W1 H 0.445(3) 0.349(2) 0.3394(18) 0.033 Uiso 1 1 d D U . . .
H9W2 H 0.430(3) 0.338(2) 0.4295(17) 0.033 Uiso 1 1 d D U . . .
O10W O 0.29461(15) 0.57763(13) 0.34196(11) 0.0177(3) Uani 1 1 d D . . . .
H101 H 0.338(2) 0.536(2) 0.3155(17) 0.026 Uiso 1 1 d D U . . .
H102 H 0.302(3) 0.557(2) 0.3969(16) 0.026 Uiso 1 1 d D U . . .
O11W O 0.09227(15) 0.69527(13) 0.45978(11) 0.0187(3) Uani 1 1 d D . . . .
H111 H 0.014(2) 0.689(2) 0.4162(18) 0.028 Uiso 1 1 d D U . . .
H112 H 0.097(3) 0.620(2) 0.4478(19) 0.028 Uiso 1 1 d D 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'
F F 0.0171 0.0103 '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
O1W Zn1 O1 101.82(5) . .
O1W Zn1 O5 93.81(5) . .
O1 Zn1 O5 97.81(4) . .
O1W Zn1 O3 97.08(5) . .
O1 Zn1 O3 158.61(4) . .
O5 Zn1 O3 90.78(4) . .
O1W Zn1 N1 172.85(5) . .
O1 Zn1 N1 80.94(5) . .
O5 Zn1 N1 92.33(5) . .
O3 Zn1 N1 79.16(5) . .
O1W Zn1 O2W 85.29(5) . .
O1 Zn1 O2W 85.44(5) . .
O5 Zn1 O2W 176.74(5) . .
O3 Zn1 O2W 86.22(5) . .
N1 Zn1 O2W 88.37(5) . .
O5 Zn2 O8 103.61(5) . .
O5 Zn2 O3W 95.17(5) . .
O8 Zn2 O3W 101.08(5) . .
O5 Zn2 O6 109.78(5) . .
O8 Zn2 O6 142.93(5) . .
O3W Zn2 O6 91.66(5) . .
O5 Zn2 N2 93.78(5) . .
O8 Zn2 N2 81.46(5) . .
O3W Zn2 N2 169.82(5) . .
O6 Zn2 N2 80.74(5) . .
O2 C1 O1 123.45(16) . .
O2 C1 C2 117.54(14) . .
O1 C1 C2 118.93(14) . .
N1 C2 C1 112.64(13) . .
N1 C2 H2A 109.1 . .
C1 C2 H2A 109.1 . .
N1 C2 H2B 109.1 . .
C1 C2 H2B 109.1 . .
H2A C2 H2B 107.8 . .
N1 C3 C4 111.28(13) . .
N1 C3 H3A 109.4 . .
C4 C3 H3A 109.4 . .
N1 C3 H3B 109.4 . .
C4 C3 H3B 109.4 . .
H3A C3 H3B 108.0 . .
O4 C4 O3 123.87(15) . .
O4 C4 C3 118.08(15) . .
O3 C4 C3 118.04(14) . .
N1 C5 C6 114.65(13) . .
N1 C5 H5A 108.6 . .
C6 C5 H5A 108.6 . .
N1 C5 H5B 108.6 . .
C6 C5 H5B 108.6 . .
H5A C5 H5B 107.6 . .
C7 C6 C11 119.92(15) . .
C7 C6 C5 120.77(15) . .
C11 C6 C5 119.12(14) . .
C8 C7 C6 118.60(15) . .
C8 C7 H7 120.7 . .
C6 C7 H7 120.7 . .
F1 C8 C9 118.61(15) . .
F1 C8 C7 118.60(15) . .
C9 C8 C7 122.79(15) . .
C8 C9 C10 119.06(15) . .
C8 C9 H9 120.5 . .
C10 C9 H9 120.5 . .
C9 C10 C11 119.65(15) . .
C9 C10 C12 120.39(15) . .
C11 C10 C12 119.91(14) . .
O5 C11 C6 119.44(14) . .
O5 C11 C10 120.62(15) . .
C6 C11 C10 119.94(15) . .
N2 C12 C10 112.19(13) . .
N2 C12 H12A 109.2 . .
C10 C12 H12A 109.2 . .
N2 C12 H12B 109.2 . .
C10 C12 H12B 109.2 . .
H12A C12 H12B 107.9 . .
N2 C13 C14 113.11(13) . .
N2 C13 H13A 109.0 . .
C14 C13 H13A 109.0 . .
N2 C13 H13B 109.0 . .
C14 C13 H13B 109.0 . .
H13A C13 H13B 107.8 . .
O7 C14 O6 124.24(16) . .
O7 C14 C13 116.84(14) . .
O6 C14 C13 118.91(14) . .
N2 C15 C16 111.45(13) . .
N2 C15 H15A 109.3 . .
C16 C15 H15A 109.3 . .
N2 C15 H15B 109.3 . .
C16 C15 H15B 109.3 . .
H15A C15 H15B 108.0 . .
O9 C16 O8 123.48(16) . .
O9 C16 C15 118.27(16) . .
O8 C16 C15 118.23(15) . .
C2 N1 C3 114.72(12) . .
C2 N1 C5 111.81(12) . .
C3 N1 C5 108.10(12) . .
C2 N1 Zn1 106.13(10) . .
C3 N1 Zn1 106.47(9) . .
C5 N1 Zn1 109.38(9) . .
C13 N2 C15 113.29(13) . .
C13 N2 C12 112.07(13) . .
C15 N2 C12 109.64(13) . .
C13 N2 Zn2 109.56(10) . .
C15 N2 Zn2 103.51(10) . .
C12 N2 Zn2 108.33(10) . .
C1 O1 Zn1 114.73(10) . .
C4 O3 Zn1 114.67(10) . .
C11 O5 Zn2 116.83(9) . .
C11 O5 Zn1 113.82(9) . .
Zn2 O5 Zn1 129.31(5) . .
C14 O6 Zn2 117.62(11) . .
C16 O8 Zn2 114.81(11) . .
Zn1 O1W H1W1 117.5(14) . .
Zn1 O1W H1W2 125.5(15) . .
H1W1 O1W H1W2 104.7(19) . .
Zn1 O2W H2W1 126.3(16) . .
Zn1 O2W H2W2 118.8(15) . .
H2W1 O2W H2W2 111(2) . .
Zn2 O3W H3W1 127.4(15) . .
Zn2 O3W H3W2 114.0(15) . .
H3W1 O3W H3W2 107.6(19) . .
O6W Zn3 O6W 180.0 . 2_656
O6W Zn3 O5W 92.24(5) . .
O6W Zn3 O5W 87.76(5) 2_656 .
O6W Zn3 O5W 87.76(5) . 2_656
O6W Zn3 O5W 92.24(5) 2_656 2_656
O5W Zn3 O5W 180.00(8) . 2_656
O6W Zn3 O4W 91.69(5) . .
O6W Zn3 O4W 88.31(5) 2_656 .
O5W Zn3 O4W 90.73(5) . .
O5W Zn3 O4W 89.27(5) 2_656 .
O6W Zn3 O4W 88.31(5) . 2_656
O6W Zn3 O4W 91.69(5) 2_656 2_656
O5W Zn3 O4W 89.27(5) . 2_656
O5W Zn3 O4W 90.73(5) 2_656 2_656
O4W Zn3 O4W 180.0 . 2_656
Zn3 O4W H4W1 117.5(15) . .
Zn3 O4W H4W2 118.6(16) . .
H4W1 O4W H4W2 105(2) . .
Zn3 O5W H5W1 119.5(15) . .
Zn3 O5W H5W2 116.4(15) . .
H5W1 O5W H5W2 108(2) . .
Zn3 O6W H6W1 115.6(15) . .
Zn3 O6W H6W2 114.6(15) . .
H6W1 O6W H6W2 108.9(19) . .
H7W1 O7W H7W2 109(2) . .
H8W1 O8W H8W2 107(2) . .
H9W1 O9W H9W2 106(2) . .
H101 O10W H102 103.2(19) . .
H111 O11W H112 108(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1W 2.0257(12) .
Zn1 O1 2.0653(11) .
Zn1 O5 2.0755(11) .
Zn1 O3 2.1002(12) .
Zn1 N1 2.1504(13) .
Zn1 O2W 2.2029(12) .
Zn2 O5 2.0035(11) .
Zn2 O8 2.0235(12) .
Zn2 O3W 2.0338(12) .
Zn2 O6 2.0442(12) .
Zn2 N2 2.1588(14) .
C1 O2 1.2532(19) .
C1 O1 1.2715(19) .
C1 C2 1.521(2) .
C2 N1 1.473(2) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 N1 1.474(2) .
C3 C4 1.527(2) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 O4 1.239(2) .
C4 O3 1.280(2) .
C5 N1 1.486(2) .
C5 C6 1.506(2) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C7 1.399(2) .
C6 C11 1.403(2) .
C7 C8 1.379(2) .
C7 H7 0.9500 .
C8 F1 1.3663(18) .
C8 C9 1.375(2) .
C9 C10 1.396(2) .
C9 H9 0.9500 .
C10 C11 1.404(2) .
C10 C12 1.504(2) .
C11 O5 1.3574(19) .
C12 N2 1.493(2) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 N2 1.473(2) .
C13 C14 1.520(2) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 O7 1.250(2) .
C14 O6 1.271(2) .
C15 N2 1.473(2) .
C15 C16 1.527(2) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 O9 1.247(2) .
C16 O8 1.270(2) .
O1W H1W1 0.846(18) .
O1W H1W2 0.827(18) .
O2W H2W1 0.785(18) .
O2W H2W2 0.828(18) .
O3W H3W1 0.819(18) .
O3W H3W2 0.822(18) .
Zn3 O6W 2.0714(12) .
Zn3 O6W 2.0714(12) 2_656
Zn3 O5W 2.0923(12) .
Zn3 O5W 2.0924(12) 2_656
Zn3 O4W 2.1062(13) .
Zn3 O4W 2.1062(13) 2_656
O4W H4W1 0.828(18) .
O4W H4W2 0.802(18) .
O5W H5W1 0.811(18) .
O5W H5W2 0.818(18) .
O6W H6W1 0.801(18) .
O6W H6W2 0.827(18) .
O7W H7W1 0.827(19) .
O7W H7W2 0.81(2) .
O8W H8W1 0.841(19) .
O8W H8W2 0.815(19) .
O9W H9W1 0.869(19) .
O9W H9W2 0.803(19) .
O10W H101 0.831(18) .
O10W H102 0.819(18) .
O11W H111 0.809(19) .
O11W H112 0.812(18) .
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
O1W H1W1 O2 0.846(18) 1.935(19) 2.7610(17) 165(2) 2_765
O1W H1W2 O10W 0.827(18) 2.05(2) 2.8388(19) 158(2) 1_655
O2W H2W1 O4 0.785(18) 2.041(19) 2.7939(17) 161(2) 2_665
O2W H2W2 O1 0.828(18) 1.943(19) 2.7597(18) 169(2) 2_765
O3W H3W1 O9 0.819(18) 2.089(18) 2.8998(19) 171(2) 2_766
O3W H3W2 O3 0.822(18) 1.962(18) 2.7629(17) 165(2) .
O4W H4W1 O2 0.828(18) 1.897(19) 2.7169(17) 171(2) 2_655
O4W H4W2 O11W 0.802(18) 2.044(19) 2.8311(19) 167(2) 1_545
O5W H5W1 O6 0.811(18) 1.971(18) 2.7796(17) 174(2) .
O5W H5W2 O9W 0.818(18) 1.900(18) 2.7149(18) 174(2) .
O6W H6W1 O7 0.801(18) 1.922(18) 2.7097(18) 167(2) .
O6W H6W2 O10W 0.827(18) 2.006(18) 2.8220(18) 169(2) 1_545
O7W H7W1 O7 0.827(19) 1.91(2) 2.7235(18) 170(2) 1_565
O7W H7W2 O3 0.81(2) 2.10(2) 2.8410(18) 152(3) .
O8W H8W1 O4 0.841(19) 1.894(19) 2.7331(18) 176(2) .
O8W H8W2 O9 0.815(19) 2.34(2) 2.9241(19) 129(2) 2_766
O8W H8W2 O7W 0.815(19) 2.55(2) 3.249(2) 145(2) .
O9W H9W1 O8W 0.869(19) 1.97(2) 2.828(2) 172(2) .
O9W H9W2 O9 0.803(19) 2.59(2) 3.254(2) 141(2) 1_455
O10W H101 O8W 0.831(18) 1.911(19) 2.7160(19) 163(2) .
O10W H102 O9 0.819(18) 2.135(19) 2.9375(19) 166(2) 1_455
O11W H111 O7W 0.809(19) 2.035(19) 2.841(2) 174(2) 1_455
O11W H112 O8 0.812(18) 2.15(2) 2.9451(18) 167(2) 1_455
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
O2 C1 C2 N1 166.80(13) . . . .
O1 C1 C2 N1 -16.5(2) . . . .
N1 C3 C4 O4 -161.42(14) . . . .
N1 C3 C4 O3 19.8(2) . . . .
N1 C5 C6 C7 -115.75(17) . . . .
N1 C5 C6 C11 69.18(19) . . . .
C11 C6 C7 C8 1.3(2) . . . .
C5 C6 C7 C8 -173.73(15) . . . .
C6 C7 C8 F1 -179.12(14) . . . .
C6 C7 C8 C9 0.5(3) . . . .
F1 C8 C9 C10 177.70(14) . . . .
C7 C8 C9 C10 -2.0(3) . . . .
C8 C9 C10 C11 1.5(2) . . . .
C8 C9 C10 C12 -175.80(15) . . . .
C7 C6 C11 O5 177.79(15) . . . .
C5 C6 C11 O5 -7.1(2) . . . .
C7 C6 C11 C10 -1.7(2) . . . .
C5 C6 C11 C10 173.40(15) . . . .
C9 C10 C11 O5 -179.21(15) . . . .
C12 C10 C11 O5 -1.9(2) . . . .
C9 C10 C11 C6 0.3(2) . . . .
C12 C10 C11 C6 177.61(15) . . . .
C9 C10 C12 N2 -117.05(16) . . . .
C11 C10 C12 N2 65.65(19) . . . .
N2 C13 C14 O7 -178.29(14) . . . .
N2 C13 C14 O6 2.8(2) . . . .
N2 C15 C16 O9 -156.40(15) . . . .
N2 C15 C16 O8 24.8(2) . . . .
C1 C2 N1 C3 143.33(13) . . . .
C1 C2 N1 C5 -93.12(15) . . . .
C1 C2 N1 Zn1 26.07(14) . . . .
C4 C3 N1 C2 -149.65(13) . . . .
C4 C3 N1 C5 84.84(15) . . . .
C4 C3 N1 Zn1 -32.59(15) . . . .
C6 C5 N1 C2 65.35(17) . . . .
C6 C5 N1 C3 -167.44(13) . . . .
C6 C5 N1 Zn1 -51.90(15) . . . .
C14 C13 N2 C15 113.39(16) . . . .
C14 C13 N2 C12 -121.90(15) . . . .
C14 C13 N2 Zn2 -1.62(16) . . . .
C16 C15 N2 C13 -151.78(14) . . . .
C16 C15 N2 C12 82.21(16) . . . .
C16 C15 N2 Zn2 -33.21(15) . . . .
C10 C12 N2 C13 61.35(17) . . . .
C10 C12 N2 C15 -171.95(13) . . . .
C10 C12 N2 Zn2 -59.64(14) . . . .
O2 C1 O1 Zn1 172.68(12) . . . .
C2 C1 O1 Zn1 -3.77(17) . . . .
O4 C4 O3 Zn1 -173.49(12) . . . .
C3 C4 O3 Zn1 5.16(17) . . . .
C6 C11 O5 Zn2 130.13(13) . . . .
C10 C11 O5 Zn2 -50.37(18) . . . .
C6 C11 O5 Zn1 -51.88(17) . . . .
C10 C11 O5 Zn1 127.63(13) . . . .
O7 C14 O6 Zn2 178.62(12) . . . .
C13 C14 O6 Zn2 -2.60(19) . . . .
O9 C16 O8 Zn2 -178.67(13) . . . .
C15 C16 O8 Zn2 0.07(18) . . . .
