#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/44/1514472.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_1514472
loop_
_publ_author_name
'Wise, Matthew D.'
'Ruggi, Albert'
'Pascu, Mirela'
'Scopelliti, Rosario'
'Severin, Kay'
_publ_section_title
;
 Clathrochelate-based bipyridyl ligands of nanoscale dimensions:
 easy-to-access building blocks for supramolecular chemistry
;
_journal_issue                   4
_journal_name_full               'Chemical Science'
_journal_page_first              1658
_journal_paper_doi               10.1039/c3sc50155h
_journal_volume                  4
_journal_year                    2013
_chemical_formula_moiety         'C56 H48 B2 Fe N8 O14 Zn2'
_chemical_formula_sum            'C56 H48 B2 Fe N8 O14 Zn2'
_chemical_formula_weight         1265.23
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-01-09 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.600(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.166(4)
_cell_length_b                   18.520(4)
_cell_length_c                   21.805(3)
_cell_measurement_reflns_used    256
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      3
_cell_volume                     9399(3)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs, 1990-2000)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0894
_diffrn_reflns_av_sigmaI/netI    0.0587
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            52494
_diffrn_reflns_theta_full        27.07
_diffrn_reflns_theta_max         27.07
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008, Bruker AXS, 2008'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.894
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.23
_platon_squeeze_details
;
;
_refine_diff_density_max         1.706
_refine_diff_density_min         -2.815
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         10528
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0954
_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)+(0.1094P)²+87.0888P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2456
_refine_ls_wR_factor_ref         0.2541
_reflns_number_gt                8426
_reflns_number_total             10528
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc50155h.txt
_cod_data_source_block           mdw3-81b
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               1514472
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'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
_atom_site_disorder_group
Zn1 Zn 0.67280(3) 0.5000 0.63931(3) 0.01923(19) Uani 1 2 d S .
Zn2 Zn 0.70688(3) 0.5000 0.78142(3) 0.02028(19) Uani 1 2 d S .
Fe1 Fe 0.69260(4) 0.5000 0.21121(4) 0.0288(2) Uani 1 2 d S .
O1 O 0.61331(16) 0.4255(2) 0.64706(18) 0.0444(10) Uani 1 1 d . .
O2 O 0.64275(14) 0.4240(2) 0.75321(16) 0.0338(8) Uani 1 1 d . .
O3 O 0.76535(15) 0.4242(2) 0.77341(18) 0.0417(9) Uani 1 1 d . .
O4 O 0.73667(16) 0.4245(2) 0.66684(19) 0.0444(10) Uani 1 1 d . .
O5A O 0.6975(4) 0.4294(5) 0.3320(3) 0.0332(17) Uani 0.50 1 d P 1
O6A O 0.7131(4) 0.4252(5) 0.1002(4) 0.0362(17) Uani 0.50 1 d P 1
O5B O 0.7281(4) 0.4433(4) 0.3410(4) 0.0300(16) Uani 0.50 1 d P 2
O6B O 0.7445(4) 0.4454(4) 0.1139(4) 0.0357(17) Uani 0.50 1 d P 2
O7 O 0.6426(3) 0.4761(3) 0.0758(3) 0.0281(15) Uani 0.50 1 d P .
O8 O 0.6257(3) 0.5270(4) 0.3028(3) 0.0319(15) Uani 0.50 1 d P .
N1 N 0.6711(2) 0.5000 0.5446(3) 0.0251(11) Uani 1 2 d S .
N2A N 0.7102(5) 0.4280(12) 0.2724(10) 0.032(3) Uani 0.50 1 d P 1
N3A N 0.7166(6) 0.4208(7) 0.1672(7) 0.036(3) Uani 0.50 1 d P 1
N2B N 0.7315(6) 0.4349(10) 0.2800(8) 0.028(3) Uani 0.50 1 d P 2
N3B N 0.7387(5) 0.4379(6) 0.1755(6) 0.030(3) Uani 0.50 1 d P 2
N4 N 0.6328(3) 0.4829(4) 0.1352(3) 0.026(2) Uani 0.50 1 d P .
N5 N 0.6250(3) 0.5176(4) 0.2395(3) 0.029(2) Uani 0.50 1 d P .
B1 B 0.6826(3) 0.5000 0.3457(4) 0.0370(19) Uani 1 2 d S .
B2 B 0.7032(4) 0.5000 0.0767(4) 0.0376(19) Uani 1 2 d S .
C1 C 0.60887(19) 0.4064(2) 0.7011(2) 0.0274(9) Uani 1 1 d . .
C2 C 0.5577(2) 0.3615(3) 0.7034(2) 0.0319(10) Uani 1 1 d . .
C3 C 0.5084(3) 0.3619(4) 0.6525(3) 0.0502(15) Uani 1 1 d . .
H3 H 0.5080 0.3887 0.6152 0.060 Uiso 1 1 calc R .
C4 C 0.4600(3) 0.3239(4) 0.6555(3) 0.0501(15) Uani 1 1 d . .
H4 H 0.4260 0.3264 0.6213 0.060 Uiso 1 1 calc R .
C5 C 0.4610(2) 0.2816(3) 0.7095(3) 0.0452(14) Uani 1 1 d . .
C6 C 0.5080(2) 0.2856(4) 0.7610(3) 0.0456(14) Uani 1 1 d . .
H6 H 0.5079 0.2605 0.7989 0.055 Uiso 1 1 calc R .
C7 C 0.5555(2) 0.3254(4) 0.7585(3) 0.0472(15) Uani 1 1 d . .
H7 H 0.5873 0.3282 0.7952 0.057 Uiso 1 1 calc R .
C8 C 0.7693(2) 0.4056(3) 0.7190(3) 0.0317(10) Uani 1 1 d . .
C9 C 0.8185(2) 0.3561(3) 0.7169(3) 0.0342(11) Uani 1 1 d . .
C10 C 0.8542(3) 0.3263(4) 0.7736(3) 0.0590(19) Uani 1 1 d . .
H10 H 0.8477 0.3370 0.8137 0.071 Uiso 1 1 calc R .
C11 C 0.8987(3) 0.2811(5) 0.7695(3) 0.071(2) Uani 1 1 d . .
H11 H 0.9216 0.2598 0.8076 0.086 Uiso 1 1 calc R .
C12 C 0.9117(2) 0.2650(3) 0.7118(3) 0.0423(13) Uani 1 1 d . .
C13 C 0.8740(2) 0.2938(4) 0.6560(3) 0.0467(15) Uani 1 1 d . .
H13 H 0.8805 0.2830 0.6159 0.056 Uiso 1 1 calc R .
C14 C 0.8280(2) 0.3373(3) 0.6581(3) 0.0413(13) Uani 1 1 d . .
H14 H 0.8026 0.3544 0.6197 0.050 Uiso 1 1 calc R .
C15 C 0.7220(3) 0.5000 0.5315(4) 0.064(3) Uani 1 2 d S .
H15 H 0.7562 0.5000 0.5655 0.076 Uiso 1 2 calc SR .
C16 C 0.7259(4) 0.5000 0.4689(4) 0.067(3) Uani 1 2 d S .
H16 H 0.7627 0.5000 0.4610 0.080 Uiso 1 2 calc SR .
C17 C 0.6775(3) 0.5000 0.4183(3) 0.0391(17) Uani 1 2 d S .
C18 C 0.6255(4) 0.5000 0.4335(4) 0.061(3) Uani 1 2 d S .
H18 H 0.5906 0.5000 0.4006 0.073 Uiso 1 2 calc SR .
C19 C 0.6241(4) 0.5000 0.4971(4) 0.050(2) Uani 1 2 d S .
H19 H 0.5879 0.5000 0.5064 0.061 Uiso 1 2 calc SR .
C20 C 0.7485(2) 0.3741(3) 0.2658(3) 0.0366(11) Uani 1 1 d . .
C21 C 0.7740(3) 0.3152(3) 0.3119(3) 0.0539(16) Uani 1 1 d . .
H21A H 0.7426 0.2860 0.3204 0.065 Uiso 1 1 calc R .
H21B H 0.7957 0.3373 0.3527 0.065 Uiso 1 1 calc R .
C22 C 0.8136(3) 0.2662(4) 0.2884(4) 0.069(2) Uani 1 1 d . .
H22A H 0.8195 0.2210 0.3136 0.083 Uiso 1 1 calc R .
H22B H 0.8515 0.2900 0.2949 0.083 Uiso 1 1 calc R .
C23 C 0.7888(3) 0.2477(3) 0.2165(4) 0.0581(18) Uani 1 1 d . .
H23A H 0.8141 0.2122 0.2035 0.070 Uiso 1 1 calc R .
H23B H 0.7503 0.2257 0.2097 0.070 Uiso 1 1 calc R .
C24 C 0.7842(3) 0.3169(3) 0.1751(3) 0.0568(18) Uani 1 1 d . .
H24A H 0.8231 0.3341 0.1757 0.068 Uiso 1 1 calc R .
H24B H 0.7632 0.3058 0.1305 0.068 Uiso 1 1 calc R .
C25 C 0.7527(3) 0.3746(3) 0.2009(3) 0.0437(13) Uani 1 1 d . .
C26 C 0.5787(3) 0.5000 0.1357(4) 0.048(2) Uani 1 2 d S .
C27 C 0.5269(4) 0.5000 0.0796(4) 0.072(4) Uani 1 2 d S .
H27A H 0.5343 0.4707 0.0447 0.087 Uiso 0.50 1 calc PR .
H27B H 0.5176 0.5499 0.0639 0.087 Uiso 0.50 1 calc PR .
C28 C 0.4729(4) 0.4653(10) 0.1029(5) 0.076(7) Uani 0.50 1 d P .
H28A H 0.4369 0.4703 0.0683 0.091 Uiso 0.50 1 calc PR .
H28B H 0.4798 0.4132 0.1120 0.091 Uiso 0.50 1 calc PR .
C29 C 0.4671(4) 0.5000 0.1566(5) 0.135(9) Uani 1 2 d S .
H29A H 0.4336 0.4785 0.1679 0.162 Uiso 0.50 1 calc PR .
H29B H 0.4572 0.5510 0.1450 0.162 Uiso 0.50 1 calc PR .
C30 C 0.5175(3) 0.5000 0.2169(4) 0.050(2) Uani 1 2 d S .
H30A H 0.5151 0.5433 0.2427 0.061 Uiso 0.50 1 calc PR .
H30B H 0.5151 0.4567 0.2427 0.061 Uiso 0.50 1 calc PR .
C31 C 0.5741(3) 0.5000 0.1996(3) 0.0371(17) Uani 1 2 d S .
C32 C 0.7072(3) 0.5000 0.0040(3) 0.0353(16) Uani 1 2 d S .
C33 C 0.6905(9) 0.4417(12) -0.0332(7) 0.078(6) Uani 0.50 1 d P .
H33 H 0.6765 0.4007 -0.0159 0.093 Uiso 0.50 1 calc PR .
C34 C 0.6930(8) 0.4397(8) -0.0961(6) 0.052(4) Uani 0.50 1 d P .
H34 H 0.6821 0.3969 -0.1203 0.062 Uiso 0.50 1 calc PR .
N6 N 0.7114(2) 0.5000 -0.1244(3) 0.0285(12) Uani 1 2 d S .
C35 C 0.7291(8) 0.5558(10) -0.0888(7) 0.065(5) Uani 0.50 1 d P .
H35 H 0.7423 0.5965 -0.1072 0.078 Uiso 0.50 1 calc PR .
C36 C 0.7297(9) 0.5594(10) -0.0240(7) 0.069(6) Uani 0.50 1 d P .
H36 H 0.7448 0.6006 0.0008 0.083 Uiso 0.50 1 calc PR .
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'
B B 0.0013 0.0007 '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'
Fe Fe 0.3463 0.8444 '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
O1 Zn1 O1 85.5(3) 6_565 .
O1 Zn1 O4 158.89(16) 6_565 .
O1 Zn1 O4 90.38(17) . .
O1 Zn1 O4 90.38(17) 6_565 6_565
O1 Zn1 O4 158.89(16) . 6_565
O4 Zn1 O4 86.0(3) . 6_565
O1 Zn1 N1 105.08(15) 6_565 .
O1 Zn1 N1 105.08(15) . .
O4 Zn1 N1 95.99(15) . .
O4 Zn1 N1 95.99(15) 6_565 .
O1 Zn1 Zn2 85.27(11) 6_565 .
O1 Zn1 Zn2 85.27(11) . .
O4 Zn1 Zn2 73.74(11) . .
O4 Zn1 Zn2 73.74(11) 6_565 .
N1 Zn1 Zn2 165.69(15) . .
N6 Zn2 O3 103.77(15) 1_556 .
N6 Zn2 O3 103.77(16) 1_556 6_565
O3 Zn2 O3 87.4(2) . 6_565
N6 Zn2 O2 97.68(14) 1_556 .
O3 Zn2 O2 89.26(16) . .
O3 Zn2 O2 158.48(15) 6_565 .
N6 Zn2 O2 97.69(14) 1_556 6_565
O3 Zn2 O2 158.48(15) . 6_565
O3 Zn2 O2 89.26(16) 6_565 6_565
O2 Zn2 O2 86.1(2) . 6_565
N6 Zn2 Zn1 167.55(15) 1_556 .
O3 Zn2 Zn1 85.11(11) . .
O3 Zn2 Zn1 85.11(11) 6_565 .
O2 Zn2 Zn1 73.42(10) . .
O2 Zn2 Zn1 73.42(10) 6_565 .
N2A Fe1 N2A 92.0(13) 6_565 .
N2A Fe1 N3B 133.0(5) 6_565 .
N2A Fe1 N3B 79.3(7) . .
N2A Fe1 N3B 79.3(7) 6_565 6_565
N2A Fe1 N3B 133.0(5) . 6_565
N3B Fe1 N3B 74.1(6) . 6_565
N2A Fe1 N4 118.6(6) 6_565 6_565
N2A Fe1 N4 135.8(5) . 6_565
N3B Fe1 N4 97.7(5) . 6_565
N3B Fe1 N4 86.3(5) 6_565 6_565
N2A Fe1 N4 135.8(5) 6_565 .
N2A Fe1 N4 118.6(6) . .
N3B Fe1 N4 86.3(5) . .
N3B Fe1 N4 97.7(5) 6_565 .
N4 Fe1 N4 19.1(4) 6_565 .
N2A Fe1 N5 86.7(5) 6_565 6_565
N2A Fe1 N5 72.4(5) . 6_565
N3B Fe1 N5 132.0(4) . 6_565
N3B Fe1 N5 150.9(4) 6_565 6_565
N4 Fe1 N5 78.2(3) 6_565 6_565
N4 Fe1 N5 74.9(3) . 6_565
N2A Fe1 N5 72.4(5) 6_565 .
N2A Fe1 N5 86.7(5) . .
N3B Fe1 N5 150.9(4) . .
N3B Fe1 N5 132.0(4) 6_565 .
N4 Fe1 N5 74.9(3) 6_565 .
N4 Fe1 N5 78.2(3) . .
N5 Fe1 N5 19.5(4) 6_565 .
N2A Fe1 N3A 76.7(8) 6_565 6_565
N2A Fe1 N3A 149.9(5) . 6_565
N3B Fe1 N3A 88.1(5) . 6_565
N3B Fe1 N3A 18.2(4) 6_565 6_565
N4 Fe1 N3A 72.6(5) 6_565 6_565
N4 Fe1 N3A 87.3(5) . 6_565
N5 Fe1 N3A 133.2(4) 6_565 6_565
N5 Fe1 N3A 115.3(4) . 6_565
N2A Fe1 N3A 149.9(5) 6_565 .
N2A Fe1 N3A 76.7(8) . .
N3B Fe1 N3A 18.2(4) . .
N3B Fe1 N3A 88.1(5) 6_565 .
N4 Fe1 N3A 87.3(5) 6_565 .
N4 Fe1 N3A 72.6(5) . .
N5 Fe1 N3A 115.3(4) 6_565 .
N5 Fe1 N3A 133.2(4) . .
N3A Fe1 N3A 99.2(7) 6_565 .
N2A Fe1 N2B 15.2(6) 6_565 6_565
N2A Fe1 N2B 85.5(4) . 6_565
N3B Fe1 N2B 118.1(6) . 6_565
N3B Fe1 N2B 74.2(6) 6_565 6_565
N4 Fe1 N2B 131.2(5) 6_565 6_565
N4 Fe1 N2B 149.6(5) . 6_565
N5 Fe1 N2B 97.7(5) 6_565 6_565
N5 Fe1 N2B 85.7(5) . 6_565
N3A Fe1 N2B 76.4(6) 6_565 6_565
N3A Fe1 N2B 134.7(6) . 6_565
N2A Fe1 N2B 85.5(4) 6_565 .
N2A Fe1 N2B 15.2(6) . .
N3B Fe1 N2B 74.2(6) . .
N3B Fe1 N2B 118.1(6) 6_565 .
N4 Fe1 N2B 149.6(5) 6_565 .
N4 Fe1 N2B 131.2(5) . .
N5 Fe1 N2B 85.7(5) 6_565 .
N5 Fe1 N2B 97.7(5) . .
N3A Fe1 N2B 134.7(6) 6_565 .
N3A Fe1 N2B 76.4(6) . .
N2B Fe1 N2B 76.1(10) 6_565 .
C1 O1 Zn1 120.5(3) . .
C1 O2 Zn2 134.8(3) . .
C8 O3 Zn2 119.9(3) . .
C8 O4 Zn1 134.4(4) . .
B1 O5A N2A 110.1(11) . .
N3A O6A B2 111.3(8) . .
N2B O5B B1 112.0(9) . .
N3B O6B B2 111.3(7) . .
O7 O7 N4 84.8(4) 6_565 .
O7 O7 B2 73.2(3) 6_565 .
N4 O7 B2 111.5(6) . .
O7 O7 N4 61.2(3) 6_565 6_565
B2 O7 N4 101.9(5) . 6_565
O8 O8 N5 82.8(4) 6_565 .
O8 O8 B1 70.9(3) 6_565 .
N5 O8 B1 109.7(6) . .
O8 O8 N5 59.0(3) 6_565 6_565
B1 O8 N5 99.1(5) . 6_565
C19 N1 C15 118.8(6) . .
C19 N1 Zn1 124.8(5) . .
C15 N1 Zn1 116.4(5) . .
C20 N2A O5A 114.9(15) . .
C20 N2A Fe1 118.1(12) . .
O5A N2A Fe1 125.8(14) . .
C25 N3A O6A 117.2(11) . .
C25 N3A Fe1 117.8(9) . .
O6A N3A Fe1 121.3(10) . .
C20 N2B O5B 116.7(14) . .
C20 N2B Fe1 118.8(11) . .
O5B N2B Fe1 122.3(11) . .
C25 N3B O6B 114.7(9) . .
C25 N3B Fe1 118.8(8) . .
O6B N3B Fe1 123.7(8) . .
N4 N4 C26 76.4(3) 6_565 .
N4 N4 O7 95.2(4) 6_565 .
C26 N4 O7 116.0(7) . .
N4 N4 O7 61.2(3) 6_565 6_565
C26 N4 O7 104.7(6) . 6_565
N4 N4 Fe1 80.5(2) 6_565 .
C26 N4 Fe1 117.7(5) . .
O7 N4 Fe1 123.2(5) . .
O7 N4 Fe1 112.9(5) 6_565 .
N5 N5 C31 76.0(3) 6_565 .
N5 N5 O8 97.2(4) 6_565 .
C31 N5 O8 116.0(6) . .
N5 N5 O8 59.0(3) 6_565 6_565
C31 N5 O8 103.1(6) . 6_565
N5 N5 Fe1 80.2(2) 6_565 .
C31 N5 Fe1 117.5(5) . .
O8 N5 Fe1 123.8(6) . .
O8 N5 Fe1 112.1(5) 6_565 .
O5A B1 O5A 136.0(9) . 6_565
O5A B1 O8 78.8(5) . 6_565
O5A B1 O8 114.4(6) 6_565 6_565
O5A B1 O8 114.4(6) . .
O5A B1 O8 78.8(5) 6_565 .
O5A B1 O5B 112.9(7) 6_565 .
O8 B1 O5B 106.1(5) 6_565 .
O8 B1 O5B 136.3(6) . .
O5A B1 O5B 112.9(7) . 6_565
O8 B1 O5B 136.3(6) 6_565 6_565
O8 B1 O5B 106.1(5) . 6_565
O5B B1 O5B 85.7(7) . 6_565
O5A B1 C17 107.4(4) . .
O5A B1 C17 107.4(4) 6_565 .
O8 B1 C17 107.9(6) 6_565 .
O8 B1 C17 107.9(6) . .
O5B B1 C17 107.9(5) . .
O5B B1 C17 107.9(5) 6_565 .
O6A B2 O6A 140.1(9) . 6_565
O6A B2 O6B 115.1(8) . 6_565
O6A B2 O6B 115.1(8) 6_565 .
O6B B2 O6B 85.0(9) 6_565 .
O6A B2 O7 110.0(6) . 6_565
O6A B2 O7 78.3(5) 6_565 6_565
O6B B2 O7 108.0(5) 6_565 6_565
O6B B2 O7 134.5(6) . 6_565
O6A B2 O7 78.3(5) . .
O6A B2 O7 110.0(6) 6_565 .
O6B B2 O7 134.5(6) 6_565 .
O6B B2 O7 108.0(5) . .
O6A B2 C32 107.1(4) . .
O6A B2 C32 107.1(4) 6_565 .
O6B B2 C32 109.0(5) 6_565 .
O6B B2 C32 109.0(5) . .
O7 B2 C32 107.4(6) 6_565 .
O7 B2 C32 107.4(6) . .
O2 C1 O1 125.1(4) . .
O2 C1 C2 117.3(4) . .
O1 C1 C2 117.6(4) . .
C7 C2 C3 118.0(4) . .
C7 C2 C1 121.2(5) . .
C3 C2 C1 120.4(5) . .
C4 C3 C2 120.8(5) . .
C4 C3 H3 119.6 . .
C2 C3 H3 119.6 . .
C3 C4 C5 119.9(6) . .
C3 C4 H4 120.1 . .
C5 C4 H4 120.1 . .
C6 C5 C4 118.7(5) . .
C6 C5 C12 120.0(5) . 8_455
C4 C5 C12 121.2(5) . 8_455
C5 C6 C7 120.9(5) . .
C5 C6 H6 119.5 . .
C7 C6 H6 119.5 . .
C6 C7 C2 121.1(5) . .
C6 C7 H7 119.4 . .
C2 C7 H7 119.4 . .
O4 C8 O3 126.2(4) . .
O4 C8 C9 116.8(5) . .
O3 C8 C9 116.9(4) . .
C14 C9 C10 119.3(4) . .
C14 C9 C8 120.1(5) . .
C10 C9 C8 120.6(5) . .
C11 C10 C9 118.8(6) . .
C11 C10 H10 120.6 . .
C9 C10 H10 120.6 . .
C10 C11 C12 123.3(6) . .
C10 C11 H11 118.4 . .
C12 C11 H11 118.4 . .
C11 C12 C13 116.4(5) . .
C11 C12 C5 121.9(5) . 8
C13 C12 C5 121.7(5) . 8
C14 C13 C12 121.7(5) . .
C14 C13 H13 119.1 . .
C12 C13 H13 119.1 . .
C13 C14 C9 120.4(5) . .
C13 C14 H14 119.8 . .
C9 C14 H14 119.8 . .
N1 C15 C16 121.2(7) . .
N1 C15 H15 119.4 . .
C16 C15 H15 119.4 . .
C17 C16 C15 121.3(7) . .
C17 C16 H16 119.3 . .
C15 C16 H16 119.3 . .
C16 C17 C18 115.9(7) . .
C16 C17 B1 120.9(6) . .
C18 C17 B1 123.2(7) . .
C17 C18 C19 120.3(8) . .
C17 C18 H18 119.8 . .
C19 C18 H18 119.8 . .
N1 C19 C18 122.4(7) . .
N1 C19 H19 118.8 . .
C18 C19 H19 118.8 . .
N2B C20 C25 110.2(9) . .
N2A C20 C25 108.6(9) . .
N2B C20 C21 125.8(9) . .
N2A C20 C21 128.1(10) . .
C25 C20 C21 122.5(5) . .
C20 C21 C22 113.2(6) . .
C20 C21 H21A 108.9 . .
C22 C21 H21A 108.9 . .
C20 C21 H21B 108.9 . .
C22 C21 H21B 108.9 . .
H21A C21 H21B 107.7 . .
C21 C22 C23 111.5(6) . .
C21 C22 H22A 109.3 . .
C23 C22 H22A 109.3 . .
C21 C22 H22B 109.3 . .
C23 C22 H22B 109.3 . .
H22A C22 H22B 108.0 . .
C24 C23 C22 110.6(6) . .
C24 C23 H23A 109.5 . .
C22 C23 H23A 109.5 . .
C24 C23 H23B 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 108.1 . .
C25 C24 C23 109.4(5) . .
C25 C24 H24A 109.8 . .
C23 C24 H24A 109.8 . .
C25 C24 H24B 109.8 . .
C23 C24 H24B 109.8 . .
H24A C24 H24B 108.2 . .
N3A C25 C20 110.2(7) . .
N3B C25 C20 110.2(7) . .
N3A C25 C24 125.9(8) . .
N3B C25 C24 125.5(7) . .
C20 C25 C24 122.4(5) . .
N4 C26 C31 109.7(6) . .
N4 C26 C31 109.7(6) 6_565 .
N4 C26 C27 126.5(6) . .
N4 C26 C27 126.5(6) 6_565 .
C31 C26 C27 122.0(7) . .
C26 C27 C28 107.8(6) . .
C26 C27 H27A 110.1 . .
C28 C27 H27A 110.1 . .
C26 C27 H27B 110.1 . .
C28 C27 H27B 110.1 . .
H27A C27 H27B 108.5 . .
C29 C28 C27 110.5(10) . .
C29 C28 H28A 109.6 . .
C27 C28 H28A 109.6 . .
C29 C28 H28B 109.6 . .
C27 C28 H28B 109.6 . .
H28A C28 H28B 108.1 . .
C28 C29 C30 119.4(8) . .
C28 C29 H29A 107.5 . .
C30 C29 H29A 107.5 . .
C28 C29 H29B 107.5 . .
C30 C29 H29B 107.5 . .
H29A C29 H29B 107.0 . .
C31 C30 C29 110.5(7) . .
C31 C30 H30A 109.6 . .
C29 C30 H30A 109.6 . .
C31 C30 H30B 109.6 . .
C29 C30 H30B 109.6 . .
H30A C30 H30B 108.1 . .
N5 C31 C26 109.5(6) . .
N5 C31 C26 109.5(6) 6_565 .
N5 C31 C30 124.9(6) . .
N5 C31 C30 124.9(6) 6_565 .
C26 C31 C30 123.7(7) . .
C33 C32 C33 106.7(18) . 6_565
C33 C32 C36 116.5(8) 6_565 6_565
C33 C32 C36 116.5(8) . .
C36 C32 C36 100.2(15) 6_565 .
C33 C32 B2 120.3(7) . .
C33 C32 B2 120.3(7) 6_565 .
C36 C32 B2 123.2(6) 6_565 .
C36 C32 B2 123.2(6) . .
C32 C33 C34 122.1(14) . .
C32 C33 H33 118.9 . .
C34 C33 H33 118.9 . .
C33 C34 N6 121.0(12) . .
C33 C34 H34 119.5 . .
N6 C34 H34 119.5 . .
C35 N6 C35 105.9(18) . 6_565
C35 N6 C34 117.5(8) 6_565 6_565
C35 N6 C34 117.5(8) . .
C34 N6 C34 105.2(12) 6_565 .
C35 N6 Zn2 121.9(7) . 1_554
C35 N6 Zn2 121.9(7) 6_565 1_554
C34 N6 Zn2 120.6(6) 6_565 1_554
C34 N6 Zn2 120.6(6) . 1_554
N6 C35 C36 123.5(13) . .
N6 C35 H35 118.2 . .
C36 C35 H35 118.2 . .
C35 C36 C32 119.1(12) . .
C35 C36 H36 120.4 . .
C32 C36 H36 120.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 2.032(3) 6_565
Zn1 O1 2.032(3) .
Zn1 O4 2.049(4) .
Zn1 O4 2.049(4) 6_565
Zn1 N1 2.054(5) .
Zn1 Zn2 2.9846(11) .
Zn2 N6 2.026(5) 1_556
Zn2 O3 2.032(3) .
Zn2 O3 2.032(3) 6_565
Zn2 O2 2.061(3) .
Zn2 O2 2.061(3) 6_565
Fe1 N2A 1.85(2) 6_565
Fe1 N2A 1.85(2) .
Fe1 N3B 1.907(12) .
Fe1 N3B 1.907(12) 6_565
Fe1 N4 1.910(7) 6_565
Fe1 N4 1.910(7) .
Fe1 N5 1.922(7) 6_565
Fe1 N5 1.922(7) .
Fe1 N3A 1.925(15) 6_565
Fe1 N3A 1.925(15) .
Fe1 N2B 1.956(17) 6_565
Fe1 N2B 1.956(17) .
O1 C1 1.263(6) .
O2 C1 1.251(6) .
O3 C8 1.262(6) .
O4 C8 1.248(6) .
O5A B1 1.410(9) .
O5A N2A 1.41(2) .
O6A N3A 1.442(16) .
O6A B2 1.475(9) .
O5B N2B 1.363(18) .
O5B B1 1.544(10) .
O6B N3B 1.395(15) .
O6B B2 1.496(11) .
O7 O7 0.884(13) 6_565
O7 N4 1.383(8) .
O7 B2 1.526(11) .
O7 N4 1.572(8) 6_565
O8 O8 1.000(14) 6_565
O8 N5 1.387(9) .
O8 B1 1.525(10) .
O8 N5 1.605(9) 6_565
N1 C19 1.316(10) .
N1 C15 1.335(9) .
N2A C20 1.40(2) .
N3A C25 1.299(16) .
N2B C20 1.266(18) .
N3B C25 1.302(13) .
N4 N4 0.632(13) 6_565
N4 C26 1.347(10) .
N4 O7 1.572(8) 6_565
N5 N5 0.651(14) 6_565
N5 C31 1.341(10) .
N5 O8 1.605(9) 6_565
B1 O5A 1.410(9) 6_565
B1 O8 1.525(10) 6_565
B1 O5B 1.544(10) 6_565
B1 C17 1.619(10) .
B2 O6A 1.475(9) 6_565
B2 O6B 1.496(11) 6_565
B2 O7 1.526(11) 6_565
B2 C32 1.615(10) .
C1 C2 1.502(6) .
C2 C7 1.390(7) .
C2 C3 1.393(8) .
C3 C4 1.382(8) .
C3 H3 0.9500 .
C4 C5 1.407(8) .
C4 H4 0.9500 .
C5 C6 1.368(8) .
C5 C12 1.485(6) 8_455
C6 C7 1.376(7) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C9 1.512(6) .
C9 C14 1.405(7) .
C9 C10 1.415(8) .
C10 C11 1.383(7) .
C10 H10 0.9500 .
C11 C12 1.408(8) .
C11 H11 0.9500 .
C12 C13 1.414(8) .
C12 C5 1.485(6) 8
C13 C14 1.384(7) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C16 1.394(11) .
C15 H15 0.9500 .
C16 C17 1.375(11) .
C16 H16 0.9500 .
C17 C18 1.385(11) .
C18 C19 1.396(11) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 C25 1.445(8) .
C20 C21 1.499(7) .
C21 C22 1.504(9) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.559(11) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.553(8) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.506(7) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C26 N4 1.347(10) 6_565
C26 C31 1.429(9) .
C26 C27 1.496(11) .
C27 C28 1.653(14) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.376(15) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.533(12) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.515(9) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 N5 1.341(10) 6_565
C32 C33 1.345(19) .
C32 C33 1.345(19) 6_565
C32 C36 1.433(16) 6_565
C32 C36 1.433(16) .
C33 C34 1.388(18) .
C33 H33 0.9500 .
C34 N6 1.405(13) .
C34 H34 0.9500 .
N6 N6 0.000(12) 6_565
N6 C35 1.295(16) .
N6 C35 1.295(16) 6_565
N6 C34 1.405(13) 6_565
N6 Zn2 2.026(5) 1_554
C35 C36 1.410(19) .
C35 H35 0.9500 .
C36 H36 0.9500 .
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_4
O1 Zn1 Zn2 N6 42.95(13) 6_565 1_556
O1 Zn1 Zn2 N6 -42.93(13) . 1_556
O4 Zn1 Zn2 N6 -134.72(13) . 1_556
O4 Zn1 Zn2 N6 134.73(13) 6_565 1_556
N1 Zn1 Zn2 N6 -179.994(3) . 1_556
O1 Zn1 Zn2 O3 179.06(18) 6_565 .
O1 Zn1 Zn2 O3 93.19(18) . .
O4 Zn1 Zn2 O3 1.40(17) . .
O4 Zn1 Zn2 O3 -89.16(18) 6_565 .
N1 Zn1 Zn2 O3 -43.88(12) . .
O1 Zn1 Zn2 O3 -93.18(18) 6_565 6_565
O1 Zn1 Zn2 O3 -179.06(18) . 6_565
O4 Zn1 Zn2 O3 89.16(18) . 6_565
O4 Zn1 Zn2 O3 -1.40(17) 6_565 6_565
N1 Zn1 Zn2 O3 43.88(12) . 6_565
O1 Zn1 Zn2 O2 88.38(17) 6_565 .
O1 Zn1 Zn2 O2 2.50(17) . .
O4 Zn1 Zn2 O2 -89.28(17) . .
O4 Zn1 Zn2 O2 -179.84(17) 6_565 .
N1 Zn1 Zn2 O2 -134.56(11) . .
O1 Zn1 Zn2 O2 -2.50(17) 6_565 6_565
O1 Zn1 Zn2 O2 -88.38(17) . 6_565
O4 Zn1 Zn2 O2 179.84(17) . 6_565
O4 Zn1 Zn2 O2 89.28(17) 6_565 6_565
N1 Zn1 Zn2 O2 134.56(11) . 6_565
O1 Zn1 O1 C1 -84.2(4) 6_565 .
O4 Zn1 O1 C1 75.1(4) . .
O4 Zn1 O1 C1 -4.8(8) 6_565 .
N1 Zn1 O1 C1 171.4(4) . .
Zn2 Zn1 O1 C1 1.4(4) . .
N6 Zn2 O2 C1 162.0(4) 1_556 .
O3 Zn2 O2 C1 -94.2(5) . .
O3 Zn2 O2 C1 -13.3(7) 6_565 .
O2 Zn2 O2 C1 64.8(5) 6_565 .
Zn1 Zn2 O2 C1 -9.0(4) . .
N6 Zn2 O3 C8 173.1(4) 1_556 .
O3 Zn2 O3 C8 -83.4(4) 6_565 .
O2 Zn2 O3 C8 75.3(4) . .
O2 Zn2 O3 C8 -2.2(7) 6_565 .
Zn1 Zn2 O3 C8 1.9(4) . .
O1 Zn1 O4 C8 -12.9(9) 6_565 .
O1 Zn1 O4 C8 -91.3(5) . .
O4 Zn1 O4 C8 67.8(5) 6_565 .
N1 Zn1 O4 C8 163.5(5) . .
Zn2 Zn1 O4 C8 -6.4(5) . .
O1 Zn1 N1 C19 -44.68(13) 6_565 .
O1 Zn1 N1 C19 44.68(13) . .
O4 Zn1 N1 C19 136.70(13) . .
O4 Zn1 N1 C19 -136.69(13) 6_565 .
Zn2 Zn1 N1 C19 180.000(2) . .
O1 Zn1 N1 C15 135.32(13) 6_565 .
O1 Zn1 N1 C15 -135.32(13) . .
O4 Zn1 N1 C15 -43.30(13) . .
O4 Zn1 N1 C15 43.31(13) 6_565 .
Zn2 Zn1 N1 C15 0.000(3) . .
B1 O5A N2A C20 152.6(10) . .
B1 O5A N2A Fe1 -14.6(14) . .
N2A Fe1 N2A C20 -128.0(10) 6_565 .
N3B Fe1 N2A C20 5.4(10) . .
N3B Fe1 N2A C20 -50.8(16) 6_565 .
N4 Fe1 N2A C20 95.5(9) 6_565 .
N4 Fe1 N2A C20 85.1(10) . .
N5 Fe1 N2A C20 146.2(12) 6_565 .
N5 Fe1 N2A C20 159.8(11) . .
N3A Fe1 N2A C20 -61(2) 6_565 .
N3A Fe1 N2A C20 23.8(10) . .
N2B Fe1 N2A C20 -114.3(10) 6_565 .
N2B Fe1 N2A C20 -64(3) . .
N2A Fe1 N2A O5A 38.9(13) 6_565 .
N3B Fe1 N2A O5A 172.3(12) . .
N3B Fe1 N2A O5A 116.1(10) 6_565 .
N4 Fe1 N2A O5A -97.6(14) 6_565 .
N4 Fe1 N2A O5A -108.0(12) . .
N5 Fe1 N2A O5A -47.0(10) 6_565 .
N5 Fe1 N2A O5A -33.4(11) . .
N3A Fe1 N2A O5A 105.4(14) 6_565 .
N3A Fe1 N2A O5A -169.3(12) . .
N2B Fe1 N2A O5A 52.6(13) 6_565 .
N2B Fe1 N2A O5A 103(5) . .
B2 O6A N3A C25 -144.1(9) . .
B2 O6A N3A Fe1 13.6(12) . .
N2A Fe1 N3A C25 42.8(19) 6_565 .
N2A Fe1 N3A C25 -27.6(8) . .
N3B Fe1 N3A C25 69(2) . .
N3B Fe1 N3A C25 107.5(7) 6_565 .
N4 Fe1 N3A C25 -166.1(8) 6_565 .
N4 Fe1 N3A C25 -153.8(9) . .
N5 Fe1 N3A C25 -90.5(9) 6_565 .
N5 Fe1 N3A C25 -99.8(9) . .
N3A Fe1 N3A C25 122.0(8) 6_565 .
N2B Fe1 N3A C25 42.0(13) 6_565 .
N2B Fe1 N3A C25 -12.0(9) . .
N2A Fe1 N3A O6A -114.8(17) 6_565 .
N2A Fe1 N3A O6A 174.8(10) . .
N3B Fe1 N3A O6A -89(2) . .
N3B Fe1 N3A O6A -50.1(10) 6_565 .
N4 Fe1 N3A O6A 36.3(9) 6_565 .
N4 Fe1 N3A O6A 48.6(9) . .
N5 Fe1 N3A O6A 111.9(9) 6_565 .
N5 Fe1 N3A O6A 102.6(9) . .
N3A Fe1 N3A O6A -35.6(12) 6_565 .
N2B Fe1 N3A O6A -115.6(11) 6_565 .
N2B Fe1 N3A O6A -169.6(10) . .
B1 O5B N2B C20 -152.9(9) . .
B1 O5B N2B Fe1 9.9(14) . .
N2A Fe1 N2B C20 -161.3(11) 6_565 .
N2A Fe1 N2B C20 83(4) . .
N3B Fe1 N2B C20 -24.3(10) . .
N3B Fe1 N2B C20 -86.0(12) 6_565 .
N4 Fe1 N2B C20 53.9(16) 6_565 .
N4 Fe1 N2B C20 46.1(13) . .
N5 Fe1 N2B C20 111.7(11) 6_565 .
N5 Fe1 N2B C20 127.1(10) . .
N3A Fe1 N2B C20 -95.2(13) 6_565 .
N3A Fe1 N2B C20 -5.6(10) . .
N2B Fe1 N2B C20 -149.3(8) 6_565 .
N2A Fe1 N2B O5B 36.2(13) 6_565 .
N2A Fe1 N2B O5B -79(4) . .
N3B Fe1 N2B O5B 173.3(13) . .
N3B Fe1 N2B O5B 111.5(11) 6_565 .
N4 Fe1 N2B O5B -108.5(13) 6_565 .
N4 Fe1 N2B O5B -116.4(11) . .
N5 Fe1 N2B O5B -50.8(11) 6_565 .
N5 Fe1 N2B O5B -35.3(12) . .
N3A Fe1 N2B O5B 102.4(12) 6_565 .
N3A Fe1 N2B O5B -168.1(13) . .
N2B Fe1 N2B O5B 48.3(13) 6_565 .
B2 O6B N3B C25 151.8(9) . .
B2 O6B N3B Fe1 -9.0(13) . .
N2A Fe1 N3B C25 92.7(13) 6_565 .
N2A Fe1 N3B C25 9.9(10) . .
N3B Fe1 N3B C25 150.7(7) 6_565 .
N4 Fe1 N3B C25 -125.4(9) 6_565 .
N4 Fe1 N3B C25 -110.1(10) . .
N5 Fe1 N3B C25 -44.3(13) 6_565 .
N5 Fe1 N3B C25 -52.6(16) . .
N3A Fe1 N3B C25 162.4(11) 6_565 .
N3A Fe1 N3B C25 -70(2) . .
N2B Fe1 N3B C25 88.9(11) 6_565 .
N2B Fe1 N3B C25 24.6(10) . .
N2A Fe1 N3B O6B -107.3(14) 6_565 .
N2A Fe1 N3B O6B 170.0(11) . .
N3B Fe1 N3B O6B -49.3(12) 6_565 .
N4 Fe1 N3B O6B 34.6(10) 6_565 .
N4 Fe1 N3B O6B 49.9(10) . .
N5 Fe1 N3B O6B 115.7(9) 6_565 .
N5 Fe1 N3B O6B 107.4(10) . .
N3A Fe1 N3B O6B -37.5(11) 6_565 .
N3A Fe1 N3B O6B 90(3) . .
N2B Fe1 N3B O6B -111.1(11) 6_565 .
N2B Fe1 N3B O6B -175.3(12) . .
O7 O7 N4 N4 -0.002(3) 6_565 6_565
B2 O7 N4 N4 69.6(4) . 6_565
O7 O7 N4 C26 77.4(5) 6_565 .
B2 O7 N4 C26 147.0(5) . .
N4 O7 N4 C26 77.4(5) 6_565 .
B2 O7 N4 O7 69.6(4) . 6_565
N4 O7 N4 O7 0.002(5) 6_565 6_565
O7 O7 N4 Fe1 -82.0(5) 6_565 .
B2 O7 N4 Fe1 -12.4(8) . .
N4 O7 N4 Fe1 -82.0(5) 6_565 .
N2A Fe1 N4 N4 29.0(9) 6_565 6_565
N2A Fe1 N4 N4 157.4(7) . 6_565
N3B Fe1 N4 N4 -127.0(3) . 6_565
N3B Fe1 N4 N4 -53.6(3) 6_565 6_565
N5 Fe1 N4 N4 97.6(2) 6_565 6_565
N5 Fe1 N4 N4 77.8(2) . 6_565
N3A Fe1 N4 N4 -38.7(3) 6_565 6_565
N3A Fe1 N4 N4 -139.1(4) . 6_565
N2B Fe1 N4 N4 18.4(9) 6_565 6_565
N2B Fe1 N4 N4 167.8(6) . 6_565
N2A Fe1 N4 C26 -40.1(11) 6_565 .
N2A Fe1 N4 C26 88.3(8) . .
N3B Fe1 N4 C26 163.9(6) . .
N3B Fe1 N4 C26 -122.7(5) 6_565 .
N4 Fe1 N4 C26 -69.1(5) 6_565 .
N5 Fe1 N4 C26 28.5(5) 6_565 .
N5 Fe1 N4 C26 8.7(5) . .
N3A Fe1 N4 C26 -107.8(6) 6_565 .
N3A Fe1 N4 C26 151.8(6) . .
N2B Fe1 N4 C26 -50.7(11) 6_565 .
N2B Fe1 N4 C26 98.7(7) . .
N2A Fe1 N4 O7 119.0(10) 6_565 .
N2A Fe1 N4 O7 -112.6(8) . .
N3B Fe1 N4 O7 -36.9(6) . .
N3B Fe1 N4 O7 36.5(7) 6_565 .
N4 Fe1 N4 O7 90.0(6) 6_565 .
N5 Fe1 N4 O7 -172.3(6) 6_565 .
N5 Fe1 N4 O7 167.9(6) . .
N3A Fe1 N4 O7 51.4(7) 6_565 .
N3A Fe1 N4 O7 -49.1(7) . .
N2B Fe1 N4 O7 108.4(11) 6_565 .
N2B Fe1 N4 O7 -102.2(8) . .
N2A Fe1 N4 O7 82.0(10) 6_565 6_565
N2A Fe1 N4 O7 -149.6(7) . 6_565
N3B Fe1 N4 O7 -73.9(5) . 6_565
N3B Fe1 N4 O7 -0.5(6) 6_565 6_565
N4 Fe1 N4 O7 53.0(4) 6_565 6_565
N5 Fe1 N4 O7 150.7(5) 6_565 6_565
N5 Fe1 N4 O7 130.9(5) . 6_565
N3A Fe1 N4 O7 14.4(5) 6_565 6_565
N3A Fe1 N4 O7 -86.1(6) . 6_565
N2B Fe1 N4 O7 71.4(11) 6_565 6_565
N2B Fe1 N4 O7 -139.2(7) . 6_565
O8 O8 N5 N5 -0.006(3) 6_565 6_565
B1 O8 N5 N5 66.6(4) . 6_565
O8 O8 N5 C31 77.8(5) 6_565 .
B1 O8 N5 C31 144.5(5) . .
N5 O8 N5 C31 77.8(5) 6_565 .
B1 O8 N5 O8 66.7(4) . 6_565
N5 O8 N5 O8 0.006(4) 6_565 6_565
O8 O8 N5 Fe1 -83.1(5) 6_565 .
B1 O8 N5 Fe1 -16.4(8) . .
N5 O8 N5 Fe1 -83.1(5) 6_565 .
N2A Fe1 N5 N5 -135.4(7) 6_565 6_565
N2A Fe1 N5 N5 -42.1(6) . 6_565
N3B Fe1 N5 N5 18.7(9) . 6_565
N3B Fe1 N5 N5 167.9(6) 6_565 6_565
N4 Fe1 N5 N5 97.3(2) 6_565 6_565
N4 Fe1 N5 N5 78.0(2) . 6_565
N3A Fe1 N5 N5 159.3(5) 6_565 6_565
N3A Fe1 N5 N5 26.0(6) . 6_565
N2B Fe1 N5 N5 -127.9(5) 6_565 6_565
N2B Fe1 N5 N5 -52.6(5) . 6_565
N2A Fe1 N5 C31 156.2(9) 6_565 .
N2A Fe1 N5 C31 -110.6(8) . .
N3B Fe1 N5 C31 -49.8(11) . .
N3B Fe1 N5 C31 99.4(7) 6_565 .
N4 Fe1 N5 C31 28.9(5) 6_565 .
N4 Fe1 N5 C31 9.6(5) . .
N5 Fe1 N5 C31 -68.5(5) 6_565 .
N3A Fe1 N5 C31 90.9(7) 6_565 .
N3A Fe1 N5 C31 -42.4(9) . .
N2B Fe1 N5 C31 163.7(7) 6_565 .
N2B Fe1 N5 C31 -121.0(7) . .
N2A Fe1 N5 O8 -43.2(9) 6_565 .
N2A Fe1 N5 O8 50.0(8) . .
N3B Fe1 N5 O8 110.9(10) . .
N3B Fe1 N5 O8 -99.9(8) 6_565 .
N4 Fe1 N5 O8 -170.5(7) 6_565 .
N4 Fe1 N5 O8 170.2(7) . .
N5 Fe1 N5 O8 92.2(6) 6_565 .
N3A Fe1 N5 O8 -108.5(8) 6_565 .
N3A Fe1 N5 O8 118.2(8) . .
N2B Fe1 N5 O8 -35.7(8) 6_565 .
N2B Fe1 N5 O8 39.6(8) . .
N2A Fe1 N5 O8 -84.6(8) 6_565 6_565
N2A Fe1 N5 O8 8.6(7) . 6_565
N3B Fe1 N5 O8 69.4(11) . 6_565
N3B Fe1 N5 O8 -141.4(7) 6_565 6_565
N4 Fe1 N5 O8 148.1(5) 6_565 6_565
N4 Fe1 N5 O8 128.8(5) . 6_565
N5 Fe1 N5 O8 50.7(5) 6_565 6_565
N3A Fe1 N5 O8 -150.0(6) 6_565 6_565
N3A Fe1 N5 O8 76.7(8) . 6_565
N2B Fe1 N5 O8 -77.2(7) 6_565 6_565
N2B Fe1 N5 O8 -1.9(7) . 6_565
N2A O5A B1 O5A -31.3(17) . 6_565
N2A O5A B1 O8 82.4(8) . 6_565
N2A O5A B1 O8 68.1(10) . .
N2A O5A B1 O5B -76.3(11) . .
N2A O5A B1 O5B -53.3(11) . 6_565
N2A O5A B1 C17 -172.1(8) . .
O8 O8 B1 O5A 23.0(5) 6_565 .
N5 O8 B1 O5A -51.6(8) . .
N5 O8 B1 O5A -29.6(7) 6_565 .
O8 O8 B1 O5A 158.7(5) 6_565 6_565
N5 O8 B1 O5A 84.1(6) . 6_565
N5 O8 B1 O5A 106.1(5) 6_565 6_565
N5 O8 B1 O8 -74.6(5) . 6_565
N5 O8 B1 O8 -52.6(4) 6_565 6_565
O8 O8 B1 O5B 47.2(6) 6_565 .
N5 O8 B1 O5B -27.4(10) . .
N5 O8 B1 O5B -5.4(9) 6_565 .
O8 O8 B1 O5B 148.1(5) 6_565 6_565
N5 O8 B1 O5B 73.5(7) . 6_565
N5 O8 B1 O5B 95.5(6) 6_565 6_565
O8 O8 B1 C17 -96.4(3) 6_565 .
N5 O8 B1 C17 -171.0(5) . .
N5 O8 B1 C17 -149.1(4) 6_565 .
N2B O5B B1 O5A 80.8(13) . .
N2B O5B B1 O5A -67.0(12) . 6_565
N2B O5B B1 O8 59.0(10) . 6_565
N2B O5B B1 O8 30.8(13) . .
N2B O5B B1 O5B -78.1(10) . 6_565
N2B O5B B1 C17 174.5(9) . .
N3A O6A B2 O6A 25.8(19) . 6_565
N3A O6A B2 O6B 52.4(11) . 6_565
N3A O6A B2 O6B 75.2(10) . .
N3A O6A B2 O7 -69.9(10) . 6_565
N3A O6A B2 O7 -81.5(8) . .
N3A O6A B2 C32 173.7(8) . .
N3B O6B B2 O6A -81.7(10) . .
N3B O6B B2 O6A 65.7(11) . 6_565
N3B O6B B2 O6B 77.7(9) . 6_565
N3B O6B B2 O7 -32.8(12) . 6_565
N3B O6B B2 O7 -57.7(9) . .
N3B O6B B2 C32 -174.0(8) . .
O7 O7 B2 O6A 160.1(4) 6_565 .
N4 O7 B2 O6A 82.9(6) . .
N4 O7 B2 O6A 105.4(5) 6_565 .
O7 O7 B2 O6A 20.8(5) 6_565 6_565
N4 O7 B2 O6A -56.4(8) . 6_565
N4 O7 B2 O6A -33.8(7) 6_565 6_565
O7 O7 B2 O6B 46.2(7) 6_565 6_565
N4 O7 B2 O6B -31.0(10) . 6_565
N4 O7 B2 O6B -8.5(10) 6_565 6_565
O7 O7 B2 O6B 147.2(5) 6_565 .
N4 O7 B2 O6B 70.0(7) . .
N4 O7 B2 O6B 92.6(6) 6_565 .
N4 O7 B2 O7 -77.2(5) . 6_565
N4 O7 B2 O7 -54.6(4) 6_565 6_565
O7 O7 B2 C32 -95.4(2) 6_565 .
N4 O7 B2 C32 -172.6(5) . .
N4 O7 B2 C32 -150.1(4) 6_565 .
Zn2 O2 C1 O1 13.8(8) . .
Zn2 O2 C1 C2 -163.6(3) . .
Zn1 O1 C1 O2 -8.0(7) . .
Zn1 O1 C1 C2 169.4(3) . .
O2 C1 C2 C7 -16.3(8) . .
O1 C1 C2 C7 166.0(5) . .
O2 C1 C2 C3 156.0(5) . .
O1 C1 C2 C3 -21.6(8) . .
C7 C2 C3 C4 -3.8(10) . .
C1 C2 C3 C4 -176.4(6) . .
C2 C3 C4 C5 -2.8(11) . .
C3 C4 C5 C6 7.4(11) . .
C3 C4 C5 C12 -174.4(6) . 8_455
C4 C5 C6 C7 -5.3(11) . .
C12 C5 C6 C7 176.4(6) 8_455 .
C5 C6 C7 C2 -1.4(11) . .
C3 C2 C7 C6 6.0(10) . .
C1 C2 C7 C6 178.5(6) . .
Zn1 O4 C8 O3 10.6(9) . .
Zn1 O4 C8 C9 -168.9(4) . .
Zn2 O3 C8 O4 -7.0(8) . .
Zn2 O3 C8 C9 172.5(3) . .
O4 C8 C9 C14 4.0(8) . .
O3 C8 C9 C14 -175.6(5) . .
O4 C8 C9 C10 -173.7(6) . .
O3 C8 C9 C10 6.8(8) . .
C14 C9 C10 C11 2.1(11) . .
C8 C9 C10 C11 179.8(7) . .
C9 C10 C11 C12 2.2(13) . .
C10 C11 C12 C13 -4.3(13) . .
C10 C11 C12 C5 177.8(8) . 8
C11 C12 C13 C14 2.0(11) . .
C5 C12 C13 C14 180.0(6) 8 .
C12 C13 C14 C9 2.2(10) . .
C10 C9 C14 C13 -4.3(10) . .
C8 C9 C14 C13 178.0(6) . .
C19 N1 C15 C16 0.000(2) . .
Zn1 N1 C15 C16 180.000(2) . .
N1 C15 C16 C17 0.000(2) . .
C15 C16 C17 C18 0.000(2) . .
C15 C16 C17 B1 180.000(2) . .
O5A B1 C17 C16 76.3(6) . .
O5A B1 C17 C16 -76.3(6) 6_565 .
O8 B1 C17 C16 159.9(3) 6_565 .
O8 B1 C17 C16 -159.9(3) . .
O5B B1 C17 C16 45.6(4) . .
O5B B1 C17 C16 -45.6(4) 6_565 .
O5A B1 C17 C18 -103.7(6) . .
O5A B1 C17 C18 103.7(6) 6_565 .
O8 B1 C17 C18 -20.1(3) 6_565 .
O8 B1 C17 C18 20.1(3) . .
O5B B1 C17 C18 -134.4(4) . .
O5B B1 C17 C18 134.4(4) 6_565 .
C16 C17 C18 C19 0.000(2) . .
B1 C17 C18 C19 180.000(2) . .
C15 N1 C19 C18 0.000(2) . .
Zn1 N1 C19 C18 180.000(1) . .
C17 C18 C19 N1 0.000(2) . .
O5B N2B C20 N2A 93(4) . .
Fe1 N2B C20 N2A -70(4) . .
O5B N2B C20 C25 -177.1(9) . .
Fe1 N2B C20 C25 19.5(12) . .
O5B N2B C20 C21 -10.6(16) . .
Fe1 N2B C20 C21 -174.1(6) . .
O5A N2A C20 N2B -88(4) . .
Fe1 N2A C20 N2B 81(4) . .
O5A N2A C20 C25 174.2(9) . .
Fe1 N2A C20 C25 -17.5(12) . .
O5A N2A C20 C21 4.7(17) . .
Fe1 N2A C20 C21 173.0(6) . .
N2B C20 C21 C22 -153.4(10) . .
N2A C20 C21 C22 179.7(10) . .
C25 C20 C21 C22 11.4(9) . .
C20 C21 C22 C23 -41.7(9) . .
C21 C22 C23 C24 64.0(8) . .
C22 C23 C24 C25 -51.2(8) . .
O6A N3A C25 N3B 88(2) . .
Fe1 N3A C25 N3B -70(2) . .
O6A N3A C25 C20 -176.6(8) . .
Fe1 N3A C25 C20 24.9(10) . .
O6A N3A C25 C24 -10.6(14) . .
Fe1 N3A C25 C24 -169.1(6) . .
O6B N3B C25 N3A -88(3) . .
Fe1 N3B C25 N3A 73(2) . .
O6B N3B C25 C20 176.6(8) . .
Fe1 N3B C25 C20 -21.7(11) . .
O6B N3B C25 C24 12.4(15) . .
Fe1 N3B C25 C24 174.2(6) . .
N2B C20 C25 N3A -27.7(11) . .
N2A C20 C25 N3A -5.0(11) . .
C21 C20 C25 N3A 165.3(7) . .
N2B C20 C25 N3B 1.0(11) . .
N2A C20 C25 N3B 23.7(11) . .
C21 C20 C25 N3B -166.0(8) . .
N2B C20 C25 C24 165.7(9) . .
N2A C20 C25 C24 -171.5(9) . .
C21 C20 C25 C24 -1.3(10) . .
C23 C24 C25 N3A -142.9(9) . .
C23 C24 C25 N3B -176.1(9) . .
C23 C24 C25 C20 21.5(9) . .
O7 N4 C26 N4 -89.2(5) . 6_565
O7 N4 C26 N4 -54.8(4) 6_565 6_565
Fe1 N4 C26 N4 71.4(4) . 6_565
N4 N4 C26 C31 -94.9(2) 6_565 .
O7 N4 C26 C31 175.8(5) . .
O7 N4 C26 C31 -149.8(4) 6_565 .
Fe1 N4 C26 C31 -23.6(5) . .
N4 N4 C26 C27 100.3(3) 6_565 .
O7 N4 C26 C27 11.0(7) . .
O7 N4 C26 C27 45.4(6) 6_565 .
Fe1 N4 C26 C27 171.7(2) . .
N4 C26 C27 C28 138.9(8) . .
N4 C26 C27 C28 172.9(8) 6_565 .
C31 C26 C27 C28 -24.1(7) . .
C26 C27 C28 C29 52.1(12) . .
C27 C28 C29 C30 -59.1(13) . .
C28 C29 C30 C31 32.4(9) . .
O8 N5 C31 N5 -91.3(6) . 6_565
O8 N5 C31 N5 -52.9(5) 6_565 6_565
Fe1 N5 C31 N5 70.9(4) . 6_565
N5 N5 C31 C26 -95.1(2) 6_565 .
O8 N5 C31 C26 173.7(5) . .
O8 N5 C31 C26 -148.0(4) 6_565 .
Fe1 N5 C31 C26 -24.2(5) . .
N5 N5 C31 C30 100.1(3) 6_565 .
O8 N5 C31 C30 8.8(8) . .
O8 N5 C31 C30 47.2(6) 6_565 .
Fe1 N5 C31 C30 171.0(2) . .
N4 C26 C31 N5 29.4(5) . .
N4 C26 C31 N5 0.5(5) 6_565 .
C27 C26 C31 N5 -165.1(3) . .
N4 C26 C31 N5 -0.5(5) . 6_565
N4 C26 C31 N5 -29.4(5) 6_565 6_565
C27 C26 C31 N5 165.1(3) . 6_565
N4 C26 C31 C30 -165.6(3) . .
N4 C26 C31 C30 165.6(3) 6_565 .
C27 C26 C31 C30 0.0 . .
C29 C30 C31 N5 162.8(4) . .
C29 C30 C31 N5 -162.8(4) . 6_565
C29 C30 C31 C26 0.0 . .
O6A B2 C32 C33 32.1(16) . .
O6A B2 C32 C33 -168.8(14) 6_565 .
O6B B2 C32 C33 157.2(14) 6_565 .
O6B B2 C32 C33 66.0(15) . .
O7 B2 C32 C33 -86.0(13) 6_565 .
O7 B2 C32 C33 -50.7(14) . .
O6A B2 C32 C33 168.8(14) . 6_565
O6A B2 C32 C33 -32.1(16) 6_565 6_565
O6B B2 C32 C33 -66.0(15) 6_565 6_565
O6B B2 C32 C33 -157.2(14) . 6_565
O7 B2 C32 C33 50.7(14) 6_565 6_565
O7 B2 C32 C33 86.0(13) . 6_565
O6A B2 C32 C36 -13.1(15) . 6_565
O6A B2 C32 C36 146.0(13) 6_565 6_565
O6B B2 C32 C36 112.0(13) 6_565 6_565
O6B B2 C32 C36 20.8(14) . 6_565
O7 B2 C32 C36 -131.2(13) 6_565 6_565
O7 B2 C32 C36 -95.9(13) . 6_565
O6A B2 C32 C36 -146.0(13) . .
O6A B2 C32 C36 13.1(15) 6_565 .
O6B B2 C32 C36 -20.8(14) 6_565 .
O6B B2 C32 C36 -112.0(13) . .
O7 B2 C32 C36 95.9(13) 6_565 .
O7 B2 C32 C36 131.2(13) . .
C33 C32 C33 C34 38(3) 6_565 .
C36 C32 C33 C34 -74(2) 6_565 .
C36 C32 C33 C34 -2(3) . .
B2 C32 C33 C34 179.7(16) . .
C32 C33 C34 N6 -2(3) . .
C33 C34 N6 N6 0.00(11) . 6_565
C33 C34 N6 C35 4(3) . .
C33 C34 N6 C35 83(2) . 6_565
C33 C34 N6 C34 -33(3) . 6_565
C33 C34 N6 Zn2 -173.5(15) . 1_554
N6 N6 C35 C36 0.00(14) 6_565 .
C35 N6 C35 C36 -38(3) 6_565 .
C34 N6 C35 C36 76.7(19) 6_565 .
C34 N6 C35 C36 -1(3) . .
Zn2 N6 C35 C36 176.2(16) 1_554 .
N6 C35 C36 C32 -3(3) . .
C33 C32 C36 C35 5(3) . .
C33 C32 C36 C35 -79(2) 6_565 .
C36 C32 C36 C35 41(3) 6_565 .
B2 C32 C36 C35 -177.2(15) . .
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
_platon_squeeze_void_content
1 0.350 -0.024 0.073 4548 817 ' '
