#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:19:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179890 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/86/7018678.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_7018678
loop_
_publ_author_name
'Hirai, Kenji'
'Uehara, Hiromitsu'
'Kitagawa, Susumu'
'Furukawa, Shuhei'
_publ_section_title
;
 Redox reaction in two-dimensional porous coordination polymers based on
 ferrocenedicarboxylates.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3924
_journal_page_last               3927
_journal_paper_doi               10.1039/c2dt12304e
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C22 H16 Fe N2 O4 Zn'
_chemical_formula_sum            'C22 H16 Fe N2 O4 Zn'
_chemical_formula_weight         493.61
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_cell_angle_alpha                90.0000
_cell_angle_beta                 112.970(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.367(5)
_cell_length_b                   24.599(9)
_cell_length_c                   9.050(4)
_cell_measurement_reflns_used    3925
_cell_measurement_temperature    223
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.16
_cell_volume                     2329.9(17)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      223
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1048
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            18720
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.679
_exptl_absorpt_correction_T_max  0.715
_exptl_absorpt_correction_T_min  0.567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1000.00
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_platon_squeeze_details
;
;
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.630
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5308
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0763
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0997P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2108
_reflns_number_gt                2538
_reflns_number_total             5308
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c2dt12304e.txt
_cod_data_source_block           '__Zn_Fcdc_bpy'
_cod_original_cell_volume        2330.0(16)
_cod_database_code               7018678
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.94123(7) 0.45214(3) 0.29939(9) 0.0345(3) Uani 1.0 4 d .
Fe1 Fe 0.97543(11) 0.32205(4) -0.16912(13) 0.0490(4) Uani 1.0 4 d .
O1 O 0.8622(5) 0.43022(18) 0.0490(6) 0.0511(13) Uani 1.0 4 d .
O2 O 0.9255(5) 0.36162(18) 0.2157(7) 0.0517(13) Uani 1.0 4 d .
O3 O 1.0085(5) 0.4229(2) -0.4726(6) 0.0572(14) Uani 1.0 4 d .
O4 O 1.0783(5) 0.46770(18) -0.2390(7) 0.0508(13) Uani 1.0 4 d .
N1 N 0.7530(5) 0.4519(2) 0.3019(7) 0.0426(14) Uani 1.0 4 d .
N2 N 0.1306(5) 0.4506(2) 0.3063(7) 0.0410(14) Uani 1.0 4 d .
C1 C 0.8834(7) 0.3810(3) 0.0776(9) 0.0451(18) Uani 1.0 4 d .
C2 C 0.8518(7) 0.3428(3) -0.0613(9) 0.0439(17) Uani 1.0 4 d .
C3 C 0.7984(7) 0.3573(3) -0.2282(10) 0.056(2) Uani 1.0 4 d .
C4 C 0.7867(8) 0.3078(3) -0.3194(10) 0.060(3) Uani 1.0 4 d .
C5 C 0.8368(8) 0.2648(3) -0.2081(10) 0.054(2) Uani 1.0 4 d .
C6 C 0.8753(8) 0.2854(3) -0.0514(10) 0.056(2) Uani 1.0 4 d .
C7 C 1.0544(6) 0.4252(3) -0.3231(9) 0.0372(16) Uani 1.0 4 d .
C8 C 1.0895(7) 0.3724(3) -0.2357(9) 0.0408(16) Uani 1.0 4 d .
C9 C 1.0829(8) 0.3209(3) -0.3045(10) 0.052(2) Uani 1.0 4 d .
C10 C 1.1289(9) 0.2820(3) -0.1804(13) 0.078(3) Uani 1.0 4 d .
C11 C 1.1649(9) 0.3099(4) -0.0323(11) 0.072(3) Uani 1.0 4 d .
C12 C 1.1402(7) 0.3659(3) -0.0663(9) 0.0476(18) Uani 1.0 4 d .
C13 C 0.6685(8) 0.4900(4) 0.2339(13) 0.087(4) Uani 1.0 4 d .
C14 C 0.5478(8) 0.4905(4) 0.2329(15) 0.105(5) Uani 1.0 4 d .
C15 C 0.5061(6) 0.4498(3) 0.3021(9) 0.0401(16) Uani 1.0 4 d .
C16 C 0.5933(7) 0.4093(3) 0.3716(12) 0.070(3) Uani 1.0 4 d .
C17 C 0.7136(7) 0.4131(3) 0.3693(11) 0.067(3) Uani 1.0 4 d .
C18 C 0.3766(6) 0.4492(3) 0.3029(9) 0.0425(17) Uani 1.0 4 d .
C19 C 0.2868(6) 0.4877(3) 0.2173(9) 0.0472(18) Uani 1.0 4 d .
C20 C 0.1657(6) 0.4875(3) 0.2221(10) 0.0473(19) Uani 1.0 4 d .
C21 C 0.2143(7) 0.4116(3) 0.3816(10) 0.057(3) Uani 1.0 4 d .
C22 C 0.3349(7) 0.4090(3) 0.3798(11) 0.067(3) Uani 1.0 4 d .
H3 H 0.7729 0.3943 -0.2727 0.0670 Uiso 1.0 4 calc R
H4 H 0.7526 0.3047 -0.4378 0.0720 Uiso 1.0 4 calc R
H5 H 0.8428 0.2263 -0.2364 0.0648 Uiso 1.0 4 calc R
H6 H 0.9125 0.2639 0.0487 0.0674 Uiso 1.0 4 calc R
H9 H 1.0507 0.3130 -0.4209 0.0624 Uiso 1.0 4 calc R
H10 H 1.1354 0.2423 -0.1943 0.0939 Uiso 1.0 4 calc R
H11 H 1.2007 0.2933 0.0758 0.0863 Uiso 1.0 4 calc R
H12 H 1.1557 0.3954 0.0137 0.0571 Uiso 1.0 4 calc R
H13 H 0.6922 0.5188 0.1828 0.1044 Uiso 1.0 4 calc R
H14 H 0.4926 0.5195 0.1834 0.1259 Uiso 1.0 4 calc R
H16 H 0.5713 0.3794 0.4202 0.0838 Uiso 1.0 4 calc R
H17 H 0.7721 0.3854 0.4206 0.0805 Uiso 1.0 4 calc R
H19 H 0.3076 0.5140 0.1559 0.0566 Uiso 1.0 4 calc R
H20 H 0.1065 0.5143 0.1644 0.0568 Uiso 1.0 4 calc R
H21 H 0.1899 0.3849 0.4382 0.0689 Uiso 1.0 4 calc R
H22 H 0.3894 0.3800 0.4308 0.0808 Uiso 1.0 4 calc R
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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Zn Zn 0.2839 1.4301
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(1992, 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Zn1 O3 144.78(19) yes . 1_556
O1 Zn1 O4 90.2(2) yes . 3_765
O1 Zn1 N1 90.1(3) yes . .
O1 Zn1 N2 91.6(3) yes . 1_655
O3 Zn1 O4 125.0(2) yes 1_556 3_765
O3 Zn1 N1 88.3(3) yes 1_556 .
O3 Zn1 N2 89.3(3) yes 1_556 1_655
O4 Zn1 N1 90.1(2) yes 3_765 .
O4 Zn1 N2 91.6(2) yes 3_765 1_655
N1 Zn1 N2 177.6(3) yes . 1_655
C2 Fe1 C3 40.8(4) yes . .
C2 Fe1 C4 68.3(4) yes . .
C2 Fe1 C5 68.2(4) yes . .
C2 Fe1 C6 40.8(3) yes . .
C2 Fe1 C8 128.1(3) yes . .
C2 Fe1 C9 164.9(3) yes . .
C2 Fe1 C10 153.7(4) yes . .
C2 Fe1 C11 120.0(4) yes . .
C2 Fe1 C12 109.1(3) yes . .
C3 Fe1 C4 41.0(4) yes . .
C3 Fe1 C5 68.6(3) yes . .
C3 Fe1 C6 68.6(4) yes . .
C3 Fe1 C8 109.6(3) yes . .
C3 Fe1 C9 127.1(4) yes . .
C3 Fe1 C10 163.2(4) yes . .
C3 Fe1 C11 155.4(4) yes . .
C3 Fe1 C12 121.6(3) yes . .
C4 Fe1 C5 40.3(3) yes . .
C4 Fe1 C6 67.9(4) yes . .
C4 Fe1 C8 121.5(3) yes . .
C4 Fe1 C9 108.2(4) yes . .
C4 Fe1 C10 124.8(4) yes . .
C4 Fe1 C11 161.5(4) yes . .
C4 Fe1 C12 156.6(3) yes . .
C5 Fe1 C6 40.2(4) yes . .
C5 Fe1 C8 154.5(4) yes . .
C5 Fe1 C9 119.3(4) yes . .
C5 Fe1 C10 106.0(4) yes . .
C5 Fe1 C11 124.4(4) yes . .
C5 Fe1 C12 162.3(3) yes . .
C6 Fe1 C8 164.7(3) yes . .
C6 Fe1 C9 153.0(3) yes . .
C6 Fe1 C10 118.2(4) yes . .
C6 Fe1 C11 106.8(4) yes . .
C6 Fe1 C12 126.3(4) yes . .
C8 Fe1 C9 40.1(3) yes . .
C8 Fe1 C10 68.0(4) yes . .
C8 Fe1 C11 68.1(4) yes . .
C8 Fe1 C12 40.6(3) yes . .
C9 Fe1 C10 40.5(4) yes . .
C9 Fe1 C11 68.0(4) yes . .
C9 Fe1 C12 67.9(4) yes . .
C10 Fe1 C11 40.6(4) yes . .
C10 Fe1 C12 68.2(4) yes . .
C11 Fe1 C12 40.5(3) yes . .
Zn1 O1 C1 93.3(5) yes . .
Zn1 O3 C7 156.8(5) yes 1_554 .
Zn1 O4 C7 131.9(5) yes 3_765 .
Zn1 N1 C13 122.9(6) yes . .
Zn1 N1 C17 122.2(5) yes . .
C13 N1 C17 114.9(8) yes . .
Zn1 N2 C20 119.4(4) yes 1_455 .
Zn1 N2 C21 122.6(6) yes 1_455 .
C20 N2 C21 117.7(7) yes . .
O1 C1 O2 123.4(7) yes . .
O1 C1 C2 118.3(7) yes . .
O2 C1 C2 118.3(7) yes . .
Fe1 C2 C1 124.6(6) yes . .
Fe1 C2 C3 69.5(5) yes . .
Fe1 C2 C6 69.0(6) yes . .
C1 C2 C3 126.2(6) yes . .
C1 C2 C6 126.0(7) yes . .
C3 C2 C6 107.7(7) yes . .
Fe1 C3 C2 69.7(5) yes . .
Fe1 C3 C4 69.9(5) yes . .
C2 C3 C4 107.2(7) yes . .
Fe1 C4 C3 69.0(4) yes . .
Fe1 C4 C5 68.5(5) yes . .
C3 C4 C5 107.5(7) yes . .
Fe1 C5 C4 71.2(5) yes . .
Fe1 C5 C6 70.2(5) yes . .
C4 C5 C6 109.2(7) yes . .
Fe1 C6 C2 70.2(5) yes . .
Fe1 C6 C5 69.6(6) yes . .
C2 C6 C5 108.3(7) yes . .
O3 C7 O4 126.3(7) yes . .
O3 C7 C8 116.7(6) yes . .
O4 C7 C8 116.9(6) yes . .
Fe1 C8 C7 127.8(5) yes . .
Fe1 C8 C9 69.7(5) yes . .
Fe1 C8 C12 69.6(5) yes . .
C7 C8 C9 126.5(7) yes . .
C7 C8 C12 125.6(6) yes . .
C9 C8 C12 107.9(6) yes . .
Fe1 C9 C8 70.2(6) yes . .
Fe1 C9 C10 69.8(7) yes . .
C8 C9 C10 108.7(8) yes . .
Fe1 C10 C9 69.7(6) yes . .
Fe1 C10 C11 69.8(6) yes . .
C9 C10 C11 107.7(7) yes . .
Fe1 C11 C10 69.5(5) yes . .
Fe1 C11 C12 69.7(5) yes . .
C10 C11 C12 107.9(8) yes . .
Fe1 C12 C8 69.8(4) yes . .
Fe1 C12 C11 69.8(5) yes . .
C8 C12 C11 107.8(7) yes . .
N1 C13 C14 123.9(10) yes . .
C13 C14 C15 121.2(8) yes . .
C14 C15 C16 115.3(8) yes . .
C14 C15 C18 122.4(7) yes . .
C16 C15 C18 122.4(7) yes . .
C15 C16 C17 119.1(8) yes . .
N1 C17 C16 125.5(7) yes . .
C15 C18 C19 120.6(7) yes . .
C15 C18 C22 122.8(6) yes . .
C19 C18 C22 116.4(7) yes . .
C18 C19 C20 120.0(8) yes . .
N2 C20 C19 122.4(6) yes . .
N2 C21 C22 122.8(8) yes . .
C18 C22 C21 120.4(7) yes . .
Fe1 C3 H3 126.386 no . .
C2 C3 H3 126.398 no . .
C4 C3 H3 126.387 no . .
Fe1 C4 H4 126.217 no . .
C3 C4 H4 126.213 no . .
C5 C4 H4 126.223 no . .
Fe1 C5 H5 125.407 no . .
C4 C5 H5 125.403 no . .
C6 C5 H5 125.402 no . .
Fe1 C6 H6 125.834 no . .
C2 C6 H6 125.818 no . .
C5 C6 H6 125.835 no . .
Fe1 C9 H9 125.635 no . .
C8 C9 H9 125.638 no . .
C10 C9 H9 125.639 no . .
Fe1 C10 H10 126.166 no . .
C9 C10 H10 126.165 no . .
C11 C10 H10 126.164 no . .
Fe1 C11 H11 126.063 no . .
C10 C11 H11 126.054 no . .
C12 C11 H11 126.066 no . .
Fe1 C12 H12 126.090 no . .
C8 C12 H12 126.081 no . .
C11 C12 H12 126.090 no . .
N1 C13 H13 118.043 no . .
C14 C13 H13 118.029 no . .
C13 C14 H14 119.395 no . .
C15 C14 H14 119.388 no . .
C15 C16 H16 120.428 no . .
C17 C16 H16 120.431 no . .
N1 C17 H17 117.236 no . .
C16 C17 H17 117.248 no . .
C18 C19 H19 119.985 no . .
C20 C19 H19 119.994 no . .
N2 C20 H20 118.806 no . .
C19 C20 H20 118.802 no . .
N2 C21 H21 118.613 no . .
C22 C21 H21 118.629 no . .
C18 C22 H22 119.815 no . .
C21 C22 H22 119.804 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Zn1 O1 2.155(5) yes .
Zn1 O3 2.031(6) yes 1_556
Zn1 O4 2.035(5) yes 3_765
Zn1 N1 2.149(7) yes .
Zn1 N2 2.129(6) yes 1_655
Fe1 C2 2.063(9) yes .
Fe1 C3 2.061(8) yes .
Fe1 C4 2.073(8) yes .
Fe1 C5 2.039(8) yes .
Fe1 C6 2.047(10) yes .
Fe1 C8 2.047(8) yes .
Fe1 C9 2.040(11) yes .
Fe1 C10 2.041(11) yes .
Fe1 C11 2.045(9) yes .
Fe1 C12 2.044(7) yes .
O1 C1 1.242(9) yes .
O2 C1 1.246(9) yes .
O3 C7 1.247(9) yes .
O4 C7 1.259(9) yes .
N1 C13 1.312(10) yes .
N1 C17 1.302(11) yes .
N2 C20 1.343(11) yes .
N2 C21 1.334(9) yes .
C1 C2 1.497(11) yes .
C2 C3 1.436(11) yes .
C2 C6 1.433(10) yes .
C3 C4 1.449(12) yes .
C4 C5 1.417(11) yes .
C5 C6 1.405(12) yes .
C7 C8 1.491(9) yes .
C8 C9 1.401(10) yes .
C8 C12 1.421(11) yes .
C9 C10 1.412(12) yes .
C10 C11 1.418(14) yes .
C11 C12 1.416(11) yes .
C13 C14 1.368(14) yes .
C14 C15 1.362(14) yes .
C15 C16 1.372(10) yes .
C15 C18 1.475(11) yes .
C16 C17 1.379(13) yes .
C18 C19 1.386(9) yes .
C18 C22 1.394(12) yes .
C19 C20 1.395(11) yes .
C21 C22 1.379(13) yes .
C3 H3 0.990 no .
C4 H4 0.990 no .
C5 H5 0.990 no .
C6 H6 0.990 no .
C9 H9 0.990 no .
C10 H10 0.990 no .
C11 H11 0.990 no .
C12 H12 0.990 no .
C13 H13 0.940 no .
C14 H14 0.940 no .
C16 H16 0.940 no .
C17 H17 0.940 no .
C19 H19 0.940 no .
C20 H20 0.940 no .
C21 H21 0.940 no .
C22 H22 0.940 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
Zn1 O2 2.336(5) no .
Zn1 O3 3.395(5) no 3_765
O1 C3 2.935(10) no .
O1 C13 3.563(13) no .
O1 C19 3.092(8) no 3_665
O1 C20 3.482(8) no 1_655
O1 C20 3.099(10) no 3_665
O2 O3 3.007(8) no 1_556
O2 N1 3.253(9) no .
O2 N2 3.066(7) no 1_655
O2 C5 3.421(9) no 4_555
O2 C6 2.935(10) no .
O2 C17 3.457(12) no .
O2 C21 3.270(9) no 1_655
O3 C9 2.886(9) no .
O3 C17 3.098(9) no 1_554
O3 C21 3.114(12) no 1_654
O4 C12 2.889(9) no .
O4 C13 3.044(11) no 3_765
O4 C20 3.042(10) no 3_665
N1 C1 3.422(12) no .
N1 C15 2.807(10) no .
N2 C1 3.251(8) no 1_455
N2 C18 2.808(10) no .
C4 C6 3.511(13) no 4_554
C5 C6 3.525(14) no 4_554
C7 C13 3.598(11) no 3_765
C13 C16 2.657(14) no .
C14 C17 2.624(12) no .
C14 C19 2.915(13) no .
C16 C22 2.966(13) no .
C19 C21 2.712(12) no .
C20 C22 2.706(10) no .
Zn1 H13 3.0789 no .
Zn1 H17 3.0405 no .
Zn1 H20 3.0241 no 1_655
Zn1 H21 3.0885 no 1_655
Fe1 H6 3.1747 no 4_554
O1 H3 2.8252 no .
O1 H12 3.5777 no .
O1 H13 3.4310 no .
O1 H19 2.5004 no 3_665
O1 H20 3.2880 no 1_655
O1 H20 2.5017 no 3_665
O2 H5 2.4633 no 4_555
O2 H6 2.8121 no .
O2 H9 3.2580 no 1_556
O2 H10 3.3724 no 4_555
O2 H17 3.0566 no .
O2 H21 2.9482 no 1_655
O3 H9 2.7537 no .
O3 H17 2.6421 no 1_554
O3 H21 2.6615 no 1_654
O4 H12 2.7568 no .
O4 H13 2.4777 no 3_765
O4 H20 2.4836 no 3_665
N1 H14 3.1939 no .
N1 H16 3.2121 no .
N2 H12 3.0864 no 1_455
N2 H19 3.2361 no .
N2 H22 3.2174 no .
C1 H3 2.9377 no .
C1 H5 3.2586 no 4_555
C1 H6 2.9222 no .
C1 H12 3.3825 no .
C1 H19 3.5032 no 3_665
C1 H20 3.4131 no 3_665
C2 H4 3.2798 no .
C2 H5 3.2560 no .
C2 H5 3.4322 no 4_555
C2 H12 3.4989 no .
C3 H5 3.2680 no .
C3 H6 3.2725 no .
C3 H16 3.2666 no 1_554
C3 H17 3.1502 no 1_554
C3 H19 3.5377 no 3_665
C3 H20 3.3154 no 3_665
C4 H6 3.2541 no .
C4 H6 2.8133 no 4_554
C4 H9 3.4670 no .
C4 H16 3.1858 no 1_554
C4 H17 2.9839 no 1_554
C5 H3 3.2680 no .
C5 H4 3.4143 no 4_555
C5 H6 2.7494 no 4_554
C5 H9 3.3767 no 4_555
C5 H10 3.3924 no .
C6 H3 3.2742 no .
C6 H4 3.2543 no .
C6 H4 3.0056 no 4_555
C6 H5 3.0284 no 4_555
C6 H9 3.0651 no 4_555
C6 H10 3.4919 no 4_555
C6 H11 3.4242 no .
C7 H3 3.4877 no .
C7 H9 2.8919 no .
C7 H12 2.9009 no .
C7 H13 2.9925 no 3_765
C7 H17 3.2901 no 1_554
C7 H20 3.1104 no 3_665
C7 H21 3.2593 no 1_654
C8 H3 3.5236 no .
C8 H10 3.2407 no .
C8 H11 3.2489 no .
C8 H13 3.5529 no 3_765
C8 H21 3.5688 no 1_654
C9 H4 3.4896 no .
C9 H6 2.8033 no 4_554
C9 H11 3.2411 no .
C9 H11 3.4620 no 4_554
C9 H12 3.2366 no .
C9 H21 3.4046 no 1_654
C10 H5 3.3797 no .
C10 H6 2.9370 no 4_554
C10 H11 3.2194 no 4_554
C10 H12 3.2474 no .
C11 H6 3.4194 no .
C11 H9 3.2402 no .
C11 H9 3.5885 no 4_555
C11 H10 3.4527 no 4_555
C12 H9 3.2371 no .
C12 H10 3.2474 no .
C13 H14 3.5036 no 3_665
C13 H16 3.5952 no .
C13 H17 3.0532 no .
C14 H16 3.1728 no .
C14 H17 3.5641 no .
C14 H19 2.6053 no .
C15 H13 3.2102 no .
C15 H17 3.2053 no .
C15 H19 2.6472 no .
C15 H22 2.6960 no .
C16 H3 3.0882 no 1_556
C16 H4 3.2312 no 1_556
C16 H13 3.5965 no .
C16 H14 3.1686 no .
C16 H22 2.6730 no .
C17 H3 3.0764 no 1_556
C17 H4 3.1235 no 1_556
C17 H13 3.0565 no .
C17 H14 3.5630 no .
C18 H12 3.1272 no 1_455
C18 H14 2.6478 no .
C18 H16 2.6730 no .
C18 H20 3.2483 no .
C18 H21 3.2462 no .
C19 H3 3.0666 no 3_665
C19 H12 2.9383 no 1_455
C19 H14 2.5955 no .
C19 H22 3.2189 no .
C20 H3 2.9836 no 3_665
C20 H12 2.9230 no 1_455
C20 H21 3.1402 no .
C21 H12 3.1557 no 1_455
C21 H20 3.1397 no .
C22 H12 3.1582 no 1_455
C22 H16 2.6677 no .
C22 H19 3.2214 no .
H3 H4 2.6210 no .
H3 H16 2.8525 no 1_554
H3 H17 2.7807 no 1_554
H3 H19 2.7938 no 3_665
H3 H20 2.6185 no 3_665
H4 H5 2.5756 no .
H4 H5 3.3317 no 4_554
H4 H6 2.5187 no 4_554
H4 H9 3.3386 no .
H4 H16 2.6847 no 1_554
H4 H17 2.4190 no 1_554
H5 H6 2.5586 no .
H5 H6 2.3817 no 4_554
H5 H9 3.0671 no 4_555
H5 H10 3.2210 no .
H5 H17 3.3313 no 4_554
H6 H9 2.4062 no 4_555
H6 H10 2.6927 no 4_555
H6 H11 3.2691 no .
H9 H10 2.5731 no .
H9 H10 3.2808 no 4_554
H9 H11 3.1285 no 4_554
H9 H17 3.4208 no 1_554
H9 H21 2.9710 no 1_654
H10 H11 2.5849 no .
H10 H11 2.6176 no 4_554
H10 H21 3.3205 no 4_654
H11 H12 2.5817 no .
H12 H19 3.3784 no 1_655
H12 H20 3.3649 no 1_655
H12 H20 3.5597 no 3_665
H13 H14 2.2715 no .
H13 H14 3.2944 no 3_665
H13 H19 3.1701 no 3_665
H14 H14 3.5227 no 3_665
H14 H19 2.0235 no .
H16 H17 2.2862 no .
H16 H22 2.1065 no .
H19 H20 2.3175 no .
H20 H20 3.0960 no 3_565
H21 H22 2.2975 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
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Zn1 O3 C7 -179.7(9) no . 1_556 1_556
O3 Zn1 O1 C1 -9.0(6) no 1_556 . .
O1 Zn1 O4 C7 178.3(5) no . 3_765 3_765
O4 Zn1 O1 C1 173.8(4) no 3_765 . .
O1 Zn1 N1 C13 -73.1(5) no . . .
O1 Zn1 N1 C17 105.7(5) no . . .
N1 Zn1 O1 C1 -96.2(3) no . . .
O1 Zn1 N2 C20 66.5(4) no . 1_655 1_655
O1 Zn1 N2 C21 -108.3(4) no . 1_655 1_655
N2 Zn1 O1 C1 82.1(3) no 1_655 . .
O3 Zn1 O4 C7 0.2(7) no 1_556 3_765 3_765
O4 Zn1 O3 C7 -3.0(12) no 3_765 1_556 1_556
O3 Zn1 N1 C13 142.1(5) no 1_556 . .
O3 Zn1 N1 C17 -39.1(5) no 1_556 . .
N1 Zn1 O3 C7 -91.9(11) no . 1_556 1_556
O3 Zn1 N2 C20 -148.7(4) no 1_556 1_655 1_655
O3 Zn1 N2 C21 36.5(4) no 1_556 1_655 1_655
N2 Zn1 O3 C7 88.5(11) no 1_655 1_556 1_556
O4 Zn1 N1 C13 17.1(5) no 3_765 . .
O4 Zn1 N1 C17 -164.1(5) no 3_765 . .
N1 Zn1 O4 C7 88.1(5) no . 3_765 3_765
O4 Zn1 N2 C20 -23.7(4) no 3_765 1_655 1_655
O4 Zn1 N2 C21 161.5(4) no 3_765 1_655 1_655
N2 Zn1 O4 C7 -90.1(5) no 1_655 3_765 3_765
C2 Fe1 C3 C2 0.0(3) no . . .
C2 Fe1 C3 C4 -118.1(6) no . . .
C3 Fe1 C2 C1 -120.6(7) no . . .
C3 Fe1 C2 C3 0.0(4) no . . .
C3 Fe1 C2 C6 119.4(5) no . . .
C2 Fe1 C4 C3 38.3(4) no . . .
C2 Fe1 C4 C5 -81.5(4) no . . .
C4 Fe1 C2 C1 -159.1(6) no . . .
C4 Fe1 C2 C3 -38.5(3) no . . .
C4 Fe1 C2 C6 80.8(3) no . . .
C2 Fe1 C5 C4 81.7(4) no . . .
C2 Fe1 C5 C6 -37.8(3) no . . .
C5 Fe1 C2 C1 157.3(6) no . . .
C5 Fe1 C2 C3 -82.1(3) no . . .
C5 Fe1 C2 C6 37.3(3) no . . .
C2 Fe1 C6 C2 0.0(3) no . . .
C2 Fe1 C6 C5 119.4(5) no . . .
C6 Fe1 C2 C1 120.1(7) no . . .
C6 Fe1 C2 C3 -119.4(5) no . . .
C6 Fe1 C2 C6 0.0(3) no . . .
C2 Fe1 C8 C7 -45.8(7) no . . .
C2 Fe1 C8 C9 -166.8(3) no . . .
C2 Fe1 C8 C12 74.0(4) no . . .
C8 Fe1 C2 C1 -45.4(6) no . . .
C8 Fe1 C2 C3 75.1(4) no . . .
C8 Fe1 C2 C6 -165.5(3) no . . .
C2 Fe1 C10 C9 -170.2(5) no . . .
C2 Fe1 C10 C11 -51.5(8) no . . .
C10 Fe1 C2 C1 75.3(9) no . . .
C10 Fe1 C2 C3 -164.2(6) no . . .
C10 Fe1 C2 C6 -44.8(8) no . . .
C2 Fe1 C11 C10 156.4(3) no . . .
C2 Fe1 C11 C12 -84.5(5) no . . .
C11 Fe1 C2 C1 39.2(6) no . . .
C11 Fe1 C2 C3 159.8(3) no . . .
C11 Fe1 C2 C6 -80.8(4) no . . .
C2 Fe1 C12 C8 -126.8(3) no . . .
C2 Fe1 C12 C11 114.3(4) no . . .
C12 Fe1 C2 C1 -4.0(6) no . . .
C12 Fe1 C2 C3 116.6(3) no . . .
C12 Fe1 C2 C6 -124.0(3) no . . .
C3 Fe1 C4 C3 0.0(4) no . . .
C3 Fe1 C4 C5 -119.8(7) no . . .
C4 Fe1 C3 C2 118.1(6) no . . .
C4 Fe1 C3 C4 -0.0(4) no . . .
C3 Fe1 C5 C4 37.7(4) no . . .
C3 Fe1 C5 C6 -81.8(4) no . . .
C5 Fe1 C3 C2 81.0(4) no . . .
C5 Fe1 C3 C4 -37.1(4) no . . .
C3 Fe1 C6 C2 -37.7(3) no . . .
C3 Fe1 C6 C5 81.8(4) no . . .
C6 Fe1 C3 C2 37.7(3) no . . .
C6 Fe1 C3 C4 -80.4(4) no . . .
C3 Fe1 C8 C7 -3.7(7) no . . .
C3 Fe1 C8 C9 -124.8(3) no . . .
C3 Fe1 C8 C12 116.1(4) no . . .
C8 Fe1 C3 C2 -126.1(3) no . . .
C8 Fe1 C3 C4 115.8(4) no . . .
C3 Fe1 C9 C8 75.8(4) no . . .
C3 Fe1 C9 C10 -164.4(3) no . . .
C9 Fe1 C3 C2 -167.6(3) no . . .
C9 Fe1 C3 C4 74.3(5) no . . .
C3 Fe1 C11 C10 -170.8(7) no . . .
C3 Fe1 C11 C12 -51.6(11) no . . .
C11 Fe1 C3 C2 -46.0(10) no . . .
C11 Fe1 C3 C4 -164.1(8) no . . .
C3 Fe1 C12 C8 -83.6(5) no . . .
C3 Fe1 C12 C11 157.5(4) no . . .
C12 Fe1 C3 C2 -82.7(5) no . . .
C12 Fe1 C3 C4 159.2(4) no . . .
C4 Fe1 C5 C4 0.0(5) no . . .
C4 Fe1 C5 C6 -119.5(7) no . . .
C5 Fe1 C4 C3 119.8(7) no . . .
C5 Fe1 C4 C5 0.0(4) no . . .
C4 Fe1 C6 C2 -82.0(4) no . . .
C4 Fe1 C6 C5 37.4(3) no . . .
C6 Fe1 C4 C3 82.4(4) no . . .
C6 Fe1 C4 C5 -37.4(4) no . . .
C4 Fe1 C8 C7 40.1(7) no . . .
C4 Fe1 C8 C9 -80.9(4) no . . .
C4 Fe1 C8 C12 159.9(4) no . . .
C8 Fe1 C4 C3 -84.0(5) no . . .
C8 Fe1 C4 C5 156.2(4) no . . .
C4 Fe1 C9 C8 117.5(3) no . . .
C4 Fe1 C9 C10 -122.7(3) no . . .
C9 Fe1 C4 C3 -126.0(4) no . . .
C9 Fe1 C4 C5 114.1(4) no . . .
C4 Fe1 C10 C9 76.8(5) no . . .
C4 Fe1 C10 C11 -164.5(4) no . . .
C10 Fe1 C4 C3 -167.8(4) no . . .
C10 Fe1 C4 C5 72.4(6) no . . .
C4 Fe1 C12 C8 -47.5(11) no . . .
C4 Fe1 C12 C11 -166.5(8) no . . .
C12 Fe1 C4 C3 -49.7(12) no . . .
C12 Fe1 C4 C5 -169.6(8) no . . .
C5 Fe1 C6 C2 -119.4(5) no . . .
C5 Fe1 C6 C5 0.0(4) no . . .
C6 Fe1 C5 C4 119.5(6) no . . .
C6 Fe1 C5 C6 0.0(3) no . . .
C5 Fe1 C8 C7 77.5(9) no . . .
C5 Fe1 C8 C9 -43.5(8) no . . .
C5 Fe1 C8 C12 -162.7(6) no . . .
C8 Fe1 C5 C4 -53.2(9) no . . .
C8 Fe1 C5 C6 -172.7(5) no . . .
C5 Fe1 C9 C8 160.1(3) no . . .
C5 Fe1 C9 C10 -80.1(4) no . . .
C9 Fe1 C5 C4 -83.8(4) no . . .
C9 Fe1 C5 C6 156.7(3) no . . .
C5 Fe1 C10 C9 116.7(4) no . . .
C5 Fe1 C10 C11 -124.6(4) no . . .
C10 Fe1 C5 C4 -125.5(5) no . . .
C10 Fe1 C5 C6 115.0(4) no . . .
C5 Fe1 C11 C10 73.4(6) no . . .
C5 Fe1 C11 C12 -167.4(4) no . . .
C11 Fe1 C5 C4 -166.0(4) no . . .
C11 Fe1 C5 C6 74.5(6) no . . .
C6 Fe1 C9 C8 -165.6(5) no . . .
C6 Fe1 C9 C10 -45.9(7) no . . .
C9 Fe1 C6 C2 -168.8(5) no . . .
C9 Fe1 C6 C5 -49.4(7) no . . .
C6 Fe1 C10 C9 158.3(3) no . . .
C6 Fe1 C10 C11 -83.0(4) no . . .
C10 Fe1 C6 C2 159.2(4) no . . .
C10 Fe1 C6 C5 -81.4(4) no . . .
C6 Fe1 C11 C10 114.0(4) no . . .
C6 Fe1 C11 C12 -126.9(4) no . . .
C11 Fe1 C6 C2 116.8(4) no . . .
C11 Fe1 C6 C5 -123.8(4) no . . .
C6 Fe1 C12 C8 -169.1(3) no . . .
C6 Fe1 C12 C11 72.0(5) no . . .
C12 Fe1 C6 C2 76.6(4) no . . .
C12 Fe1 C6 C5 -164.0(3) no . . .
C8 Fe1 C9 C8 0.0(3) no . . .
C8 Fe1 C9 C10 119.7(5) no . . .
C9 Fe1 C8 C7 121.0(7) no . . .
C9 Fe1 C8 C9 0.0(3) no . . .
C9 Fe1 C8 C12 -119.2(5) no . . .
C8 Fe1 C10 C9 -37.1(3) no . . .
C8 Fe1 C10 C11 81.6(4) no . . .
C10 Fe1 C8 C7 158.5(7) no . . .
C10 Fe1 C8 C9 37.4(4) no . . .
C10 Fe1 C8 C12 -81.7(4) no . . .
C8 Fe1 C11 C10 -81.3(5) no . . .
C8 Fe1 C11 C12 37.9(4) no . . .
C11 Fe1 C8 C7 -157.6(7) no . . .
C11 Fe1 C8 C9 81.4(4) no . . .
C11 Fe1 C8 C12 -37.8(4) no . . .
C8 Fe1 C12 C8 0.0(3) no . . .
C8 Fe1 C12 C11 -118.9(6) no . . .
C12 Fe1 C8 C7 -119.8(8) no . . .
C12 Fe1 C8 C9 119.2(5) no . . .
C12 Fe1 C8 C12 0.0(4) no . . .
C9 Fe1 C10 C9 0.0(3) no . . .
C9 Fe1 C10 C11 118.7(6) no . . .
C10 Fe1 C9 C8 -119.7(6) no . . .
C10 Fe1 C9 C10 0.0(4) no . . .
C9 Fe1 C11 C10 -37.9(4) no . . .
C9 Fe1 C11 C12 81.3(5) no . . .
C11 Fe1 C9 C8 -81.7(4) no . . .
C11 Fe1 C9 C10 38.0(3) no . . .
C9 Fe1 C12 C8 37.4(3) no . . .
C9 Fe1 C12 C11 -81.6(4) no . . .
C12 Fe1 C9 C8 -37.9(3) no . . .
C12 Fe1 C9 C10 81.9(3) no . . .
C10 Fe1 C11 C10 0.0(5) no . . .
C10 Fe1 C11 C12 119.1(8) no . . .
C11 Fe1 C10 C9 -118.7(7) no . . .
C11 Fe1 C10 C11 0.0(5) no . . .
C10 Fe1 C12 C8 81.2(5) no . . .
C10 Fe1 C12 C11 -37.8(4) no . . .
C12 Fe1 C10 C9 -81.0(4) no . . .
C12 Fe1 C10 C11 37.7(4) no . . .
C11 Fe1 C12 C8 118.9(7) no . . .
C11 Fe1 C12 C11 0.0(5) no . . .
C12 Fe1 C11 C10 -119.1(8) no . . .
C12 Fe1 C11 C12 0.0(4) no . . .
Zn1 O1 C1 O2 5.5(8) no . . .
Zn1 O1 C1 C2 -177.0(6) no . . .
Zn1 O3 C7 O4 3.5(19) no 1_554 . .
Zn1 O3 C7 C8 -173.7(10) no 1_554 . .
Zn1 O4 C7 O3 -1.2(11) no 3_765 . .
Zn1 O4 C7 C8 175.9(4) no 3_765 . .
Zn1 N1 C13 C14 179.5(6) no . . .
Zn1 N1 C17 C16 -178.0(6) no . . .
C13 N1 C17 C16 0.9(12) no . . .
C17 N1 C13 C14 0.6(13) no . . .
Zn1 N2 C20 C19 -177.9(4) no 1_455 . .
Zn1 N2 C21 C22 176.8(5) no 1_455 . .
C20 N2 C21 C22 1.9(11) no . . .
C21 N2 C20 C19 -2.8(10) no . . .
O1 C1 C2 Fe1 88.9(8) no . . .
O1 C1 C2 C3 0.1(12) no . . .
O1 C1 C2 C6 176.7(7) no . . .
O2 C1 C2 Fe1 -93.5(9) no . . .
O2 C1 C2 C3 177.7(7) no . . .
O2 C1 C2 C6 -5.6(12) no . . .
Fe1 C2 C3 Fe1 0.00(3) no . . .
Fe1 C2 C3 C4 60.2(5) no . . .
Fe1 C2 C6 Fe1 -0.00(3) no . . .
Fe1 C2 C6 C5 -59.3(6) no . . .
C1 C2 C3 Fe1 118.5(8) no . . .
C1 C2 C3 C4 178.7(7) no . . .
C1 C2 C6 Fe1 -118.2(8) no . . .
C1 C2 C6 C5 -177.5(7) no . . .
C3 C2 C6 Fe1 59.0(6) no . . .
C3 C2 C6 C5 -0.3(9) no . . .
C6 C2 C3 Fe1 -58.6(6) no . . .
C6 C2 C3 C4 1.5(9) no . . .
Fe1 C3 C4 Fe1 0.00(4) no . . .
Fe1 C3 C4 C5 57.9(5) no . . .
C2 C3 C4 Fe1 -60.0(6) no . . .
C2 C3 C4 C5 -2.1(10) no . . .
Fe1 C4 C5 Fe1 0.00(4) no . . .
Fe1 C4 C5 C6 60.2(5) no . . .
C3 C4 C5 Fe1 -58.2(7) no . . .
C3 C4 C5 C6 2.0(10) no . . .
Fe1 C5 C6 Fe1 0.00(4) no . . .
Fe1 C5 C6 C2 59.7(5) no . . .
C4 C5 C6 Fe1 -60.8(7) no . . .
C4 C5 C6 C2 -1.0(10) no . . .
O3 C7 C8 Fe1 -87.7(9) no . . .
O3 C7 C8 C9 3.9(11) no . . .
O3 C7 C8 C12 -178.5(6) no . . .
O4 C7 C8 Fe1 94.8(7) no . . .
O4 C7 C8 C9 -173.6(6) no . . .
O4 C7 C8 C12 4.1(11) no . . .
Fe1 C8 C9 Fe1 0.00(3) no . . .
Fe1 C8 C9 C10 -59.4(6) no . . .
Fe1 C8 C12 Fe1 0.00(4) no . . .
Fe1 C8 C12 C11 59.6(5) no . . .
C7 C8 C9 Fe1 -122.7(8) no . . .
C7 C8 C9 C10 177.9(7) no . . .
C7 C8 C12 Fe1 122.6(8) no . . .
C7 C8 C12 C11 -177.8(7) no . . .
C9 C8 C12 Fe1 -59.4(6) no . . .
C9 C8 C12 C11 0.2(9) no . . .
C12 C8 C9 Fe1 59.3(6) no . . .
C12 C8 C9 C10 -0.0(9) no . . .
Fe1 C9 C10 Fe1 0.00(3) no . . .
Fe1 C9 C10 C11 -59.8(7) no . . .
C8 C9 C10 Fe1 59.6(7) no . . .
C8 C9 C10 C11 -0.1(11) no . . .
Fe1 C10 C11 Fe1 0.00(4) no . . .
Fe1 C10 C11 C12 -59.4(6) no . . .
C9 C10 C11 Fe1 59.7(7) no . . .
C9 C10 C11 C12 0.3(12) no . . .
Fe1 C11 C12 Fe1 0.00(5) no . . .
Fe1 C11 C12 C8 -59.6(5) no . . .
C10 C11 C12 Fe1 59.3(7) no . . .
C10 C11 C12 C8 -0.3(11) no . . .
N1 C13 C14 C15 -1.1(17) no . . .
C13 C14 C15 C16 0.2(14) no . . .
C13 C14 C15 C18 180.0(9) no . . .
C14 C15 C16 C17 1.2(12) no . . .
C14 C15 C18 C19 7.0(11) no . . .
C14 C15 C18 C22 -177.0(8) no . . .
C16 C15 C18 C19 -173.2(7) no . . .
C16 C15 C18 C22 2.8(11) no . . .
C18 C15 C16 C17 -178.6(7) no . . .
C15 C16 C17 N1 -1.9(14) no . . .
C15 C18 C19 C20 -178.5(6) no . . .
C15 C18 C22 C21 177.7(6) no . . .
C19 C18 C22 C21 -6.1(11) no . . .
C22 C18 C19 C20 5.2(10) no . . .
C18 C19 C20 N2 -0.8(11) no . . .
N2 C21 C22 C18 2.7(12) no . . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.477 0.250 0.056 283 58
2 0.523 0.750 0.046 283 57
