#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:16:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179369 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/66/4326662.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_4326662
loop_
_publ_author_name
'Pei-Chin Lin'
'Hsing-Yin Chen'
'Po-Yu Chen'
'Ming-Hsi Chiang'
'Michael Y. Chiang'
'Ting-Shen Kuo'
'Sodio C. N. Hsu'
_publ_section_title
;
 Self-Assembly and Redox Modulation of the Cavity Size of an Unusual
 Rectangular Iron Thiolate Aryldiisocyanide Metallocyclophane
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10825
_journal_page_last               10834
_journal_paper_doi               10.1021/ic201380k
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C48 H54 B2 F8 Fe4 N6 S4'
_chemical_formula_sum            'C48 H54 B2 F8 Fe4 N6 S4'
_chemical_formula_weight         1240.23
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1668(8)
_cell_length_b                   15.9170(8)
_cell_length_c                   23.6224(13)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     5326.7(5)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω 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  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31442
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    1.293
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_correction_T_min  0.642
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown(dark)
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_description       prism
_exptl_crystal_F_000             2536
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.562
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4676
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0798P)²+12.5355P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1381
_refine_ls_wR_factor_ref         0.1496
_reflns_number_gt                3691
_reflns_number_total             4676
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201380k_si_002_4.cif
_cod_data_source_block           4(2+)
_cod_database_code               4326662
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-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_assembly
_atom_site_disorder_group
C1 C 0.1015(3) 0.2833(3) 0.6641(3) 0.0483(13) Uani 1 1 d . . .
H1 H 0.0639 0.2605 0.6318 0.058 Uiso 1 1 calc R . .
C2 C 0.1518(4) 0.2353(3) 0.7051(3) 0.0540(15) Uani 1 1 d . . .
H2 H 0.1561 0.1726 0.7064 0.065 Uiso 1 1 calc R . .
C3 C 0.1920(4) 0.2898(4) 0.7429(2) 0.0554(15) Uani 1 1 d . . .
H3 H 0.2302 0.2733 0.7767 0.066 Uiso 1 1 calc R . .
C4 C 0.1687(4) 0.3730(4) 0.7272(2) 0.0521(14) Uani 1 1 d . . .
H4 H 0.1857 0.4254 0.7482 0.063 Uiso 1 1 calc R . .
C5 C 0.1118(3) 0.3677(3) 0.6782(2) 0.0461(13) Uani 1 1 d . . .
H5 H 0.0825 0.4162 0.6578 0.055 Uiso 1 1 calc R . .
C6 C 0.3585(4) 0.0874(3) 0.6610(3) 0.0516(15) Uani 1 1 d . . .
H6 H 0.2925 0.0732 0.6725 0.062 Uiso 1 1 calc R . .
C7 C 0.3970(4) 0.0768(3) 0.6072(2) 0.0475(13) Uani 1 1 d . . .
H7 H 0.3625 0.0546 0.5734 0.057 Uiso 1 1 calc R . .
C8 C 0.4909(4) 0.1004(3) 0.6082(3) 0.0502(14) Uani 1 1 d . . .
H8 H 0.5357 0.0981 0.5755 0.060 Uiso 1 1 calc R . .
C9 C 0.5127(4) 0.1269(3) 0.6633(3) 0.0565(16) Uani 1 1 d . . .
H9 H 0.5760 0.1455 0.6773 0.068 Uiso 1 1 calc R . .
C10 C 0.4290(5) 0.1172(3) 0.6963(2) 0.0564(16) Uani 1 1 d . . .
H10 H 0.4229 0.1283 0.7378 0.068 Uiso 1 1 calc R . .
C11 C 0.4674(3) 0.3943(3) 0.6855(2) 0.0385(11) Uani 1 1 d . . .
H11A H 0.5341 0.3791 0.6925 0.046 Uiso 1 1 calc R . .
H11B H 0.4614 0.4118 0.6454 0.046 Uiso 1 1 calc R . .
C12 C 0.4393(4) 0.4675(3) 0.7241(2) 0.0518(14) Uani 1 1 d . . .
H12A H 0.4805 0.5157 0.7167 0.078 Uiso 1 1 calc R . .
H12B H 0.4459 0.4503 0.7638 0.078 Uiso 1 1 calc R . .
H12C H 0.3736 0.4832 0.7167 0.078 Uiso 1 1 calc R . .
C13 C 0.2764(4) 0.2864(3) 0.52116(19) 0.0417(12) Uani 1 1 d . . .
H13A H 0.3238 0.3317 0.5246 0.050 Uiso 1 1 calc R . .
H13B H 0.2978 0.2472 0.4912 0.050 Uiso 1 1 calc R . .
C14 C 0.1820(4) 0.3238(3) 0.5047(2) 0.0548(15) Uani 1 1 d . . .
H14A H 0.1883 0.3535 0.4685 0.082 Uiso 1 1 calc R . .
H14B H 0.1614 0.3633 0.5340 0.082 Uiso 1 1 calc R . .
H14C H 0.1352 0.2787 0.5008 0.082 Uiso 1 1 calc R . .
C15 C 0.2839(3) 0.4064(3) 0.62039(18) 0.0261(9) Uani 1 1 d . . .
C16 C 0.3557(3) 0.5194(2) 0.55725(18) 0.0280(9) Uani 1 1 d . . .
C17 C 0.3240(3) 0.5266(3) 0.50193(19) 0.0341(10) Uani 1 1 d . . .
H17 H 0.2712 0.4949 0.4894 0.041 Uiso 1 1 calc R . .
C18 C 0.4323(3) 0.5659(3) 0.57650(19) 0.0328(10) Uani 1 1 d . . .
H18 H 0.4535 0.5603 0.6145 0.039 Uiso 1 1 calc R . .
C19 C 0.4774(3) 0.6203(3) 0.53966(19) 0.0339(10) Uani 1 1 d . . .
H19 H 0.5297 0.6527 0.5523 0.041 Uiso 1 1 calc R . .
C20 C 0.6303(3) 0.4198(3) 0.5347(2) 0.0371(11) Uani 1 1 d . . .
H20 H 0.6507 0.4150 0.5729 0.045 Uiso 1 1 calc R . .
C21 C 0.5538(3) 0.3726(3) 0.51532(18) 0.0303(10) Uani 1 1 d . . .
C22 C 0.4689(3) 0.2736(3) 0.58378(18) 0.0293(9) Uani 1 1 d . . .
C23 C 0.8987(6) 0.3717(6) 0.5826(3) 0.084(2) Uani 1 1 d . . .
C24 C 0.8423(6) 0.3537(6) 0.6318(3) 0.101(3) Uani 1 1 d . . .
H24A H 0.7996 0.3069 0.6235 0.151 Uiso 1 1 calc R . .
H24B H 0.8054 0.4036 0.6419 0.151 Uiso 1 1 calc R . .
H24C H 0.8837 0.3385 0.6634 0.151 Uiso 1 1 calc R . .
N1 N 0.3119(2) 0.4625(2) 0.59377(15) 0.0311(8) Uani 1 1 d . . .
N2 N 0.5085(3) 0.3183(2) 0.55278(17) 0.0369(9) Uani 1 1 d . . .
N3 N 0.9403(7) 0.3860(7) 0.5430(4) 0.145(4) Uani 1 1 d . . .
F1' F 0.7479(10) 0.6644(10) 0.6390(6) 0.070(4) Uiso 0.25 1 d P A 1
F1 F 0.7538(5) 0.5571(5) 0.6157(4) 0.132(3) Uiso 0.75 1 d P A 2
F2 F 0.6170(6) 0.6284(6) 0.6552(4) 0.204(4) Uani 1 1 d . A .
F3 F 0.6566(8) 0.5127(6) 0.6613(4) 0.241(5) Uani 1 1 d . A .
F4 F 0.7433(9) 0.6250(14) 0.6994(6) 0.078(6) Uiso 0.34(2) 1 d P A 3
F4' F 0.7430(5) 0.5810(8) 0.7112(3) 0.083(3) Uiso 0.66(2) 1 d P A 4
S1 S 0.39199(8) 0.30290(7) 0.69848(5) 0.0309(3) Uani 1 1 d . . .
S2 S 0.26698(8) 0.23009(7) 0.58844(5) 0.0310(3) Uani 1 1 d . . .
Fe1 Fe 0.24640(4) 0.31699(4) 0.66217(2) 0.02638(19) Uani 1 1 d . . .
Fe2 Fe 0.40535(4) 0.20437(4) 0.63104(3) 0.02697(19) Uani 1 1 d . . .
B1 B 0.7017(5) 0.5891(5) 0.6581(3) 0.0581(18) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
B B 0.0013 0.0007 '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
C5 C1 C2 107.7(5) .
C5 C1 Fe1 70.1(3) .
C2 C1 Fe1 70.5(3) .
C5 C1 H1 126.1 .
C2 C1 H1 126.1 .
Fe1 C1 H1 126.1 .
C3 C2 C1 108.1(5) .
C3 C2 Fe1 70.2(3) .
C1 C2 Fe1 70.3(3) .
C3 C2 H2 125.9 .
C1 C2 H2 125.9 .
Fe1 C2 H2 125.9 .
C2 C3 C4 108.9(5) .
C2 C3 Fe1 72.0(3) .
C4 C3 Fe1 69.8(3) .
C2 C3 H3 125.5 .
C4 C3 H3 125.5 .
Fe1 C3 H3 125.5 .
C5 C4 C3 107.0(5) .
C5 C4 Fe1 70.9(3) .
C3 C4 Fe1 70.7(3) .
C5 C4 H4 126.5 .
C3 C4 H4 126.5 .
Fe1 C4 H4 126.5 .
C1 C5 C4 108.3(5) .
C1 C5 Fe1 71.4(3) .
C4 C5 Fe1 69.7(3) .
C1 C5 H5 125.8 .
C4 C5 H5 125.8 .
Fe1 C5 H5 125.8 .
C10 C6 C7 107.9(5) .
C10 C6 Fe2 70.8(3) .
C7 C6 Fe2 71.1(3) .
C10 C6 H6 126.0 .
C7 C6 H6 126.0 .
Fe2 C6 H6 126.0 .
C8 C7 C6 109.2(5) .
C8 C7 Fe2 71.3(3) .
C6 C7 Fe2 70.3(3) .
C8 C7 H7 125.4 .
C6 C7 H7 125.4 .
Fe2 C7 H7 125.4 .
C7 C8 C9 108.0(5) .
C7 C8 Fe2 70.5(3) .
C9 C8 Fe2 69.8(3) .
C7 C8 H8 126.0 .
C9 C8 H8 126.0 .
Fe2 C8 H8 126.0 .
C8 C9 C10 106.9(5) .
C8 C9 Fe2 71.4(3) .
C10 C9 Fe2 70.1(3) .
C8 C9 H9 126.5 .
C10 C9 H9 126.5 .
Fe2 C9 H9 126.5 .
C6 C10 C9 107.9(5) .
C6 C10 Fe2 70.7(3) .
C9 C10 Fe2 70.2(3) .
C6 C10 H10 126.0 .
C9 C10 H10 126.0 .
Fe2 C10 H10 126.0 .
C12 C11 S1 110.7(4) .
C12 C11 H11A 109.5 .
S1 C11 H11A 109.5 .
C12 C11 H11B 109.5 .
S1 C11 H11B 109.5 .
H11A C11 H11B 108.1 .
C11 C12 H12A 109.5 .
C11 C12 H12B 109.5 .
H12A C12 H12B 109.5 .
C11 C12 H12C 109.5 .
H12A C12 H12C 109.5 .
H12B C12 H12C 109.5 .
C14 C13 S2 110.6(4) .
C14 C13 H13A 109.5 .
S2 C13 H13A 109.5 .
C14 C13 H13B 109.5 .
S2 C13 H13B 109.5 .
H13A C13 H13B 108.1 .
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 .
N1 C15 Fe1 177.1(4) .
C17 C16 C18 121.2(4) .
C17 C16 N1 119.5(4) .
C18 C16 N1 119.4(4) .
C20 C17 C16 119.5(4) 5_666
C20 C17 H17 120.3 5_666
C16 C17 H17 120.3 .
C19 C18 C16 119.2(4) .
C19 C18 H18 120.4 .
C16 C18 H18 120.4 .
C21 C19 C18 119.7(4) 5_666
C21 C19 H19 120.1 5_666
C18 C19 H19 120.1 .
C17 C20 C21 119.4(4) 5_666
C17 C20 H20 120.3 5_666
C21 C20 H20 120.3 .
C19 C21 N2 120.1(4) 5_666
C19 C21 C20 121.0(4) 5_666
N2 C21 C20 118.9(4) .
N2 C22 Fe2 178.9(4) .
N3 C23 C24 177.8(9) .
C23 C24 H24A 109.5 .
C23 C24 H24B 109.5 .
H24A C24 H24B 109.5 .
C23 C24 H24C 109.5 .
H24A C24 H24C 109.5 .
H24B C24 H24C 109.5 .
C15 N1 C16 170.0(4) .
C22 N2 C21 178.6(5) .
C11 S1 Fe2 112.77(16) .
C11 S1 Fe1 113.09(15) .
Fe2 S1 Fe1 82.88(4) .
C13 S2 Fe2 114.59(17) .
C13 S2 Fe1 112.46(16) .
Fe2 S2 Fe1 82.97(4) .
C15 Fe1 C4 102.7(2) .
C15 Fe1 C3 139.8(2) .
C4 Fe1 C3 39.5(2) .
C15 Fe1 C5 93.58(18) .
C4 Fe1 C5 39.3(2) .
C3 Fe1 C5 65.4(2) .
C15 Fe1 C1 119.6(2) .
C4 Fe1 C1 65.3(2) .
C3 Fe1 C1 64.8(2) .
C5 Fe1 C1 38.4(2) .
C15 Fe1 C2 157.8(2) .
C4 Fe1 C2 65.1(2) .
C3 Fe1 C2 37.8(2) .
C5 Fe1 C2 65.0(2) .
C1 Fe1 C2 39.2(2) .
C15 Fe1 S2 91.33(13) .
C4 Fe1 S2 154.47(16) .
C3 Fe1 S2 128.68(18) .
C5 Fe1 S2 119.61(16) .
C1 Fe1 S2 89.26(16) .
C2 Fe1 S2 94.29(18) .
C15 Fe1 S1 91.00(13) .
C4 Fe1 S1 104.23(17) .
C3 Fe1 S1 88.25(17) .
C5 Fe1 S1 143.28(17) .
C1 Fe1 S1 148.78(16) .
C2 Fe1 S1 109.63(16) .
S2 Fe1 S1 96.64(5) .
C15 Fe1 Fe2 96.72(13) .
C4 Fe1 Fe2 147.03(17) .
C3 Fe1 Fe2 112.21(16) .
C5 Fe1 Fe2 164.28(15) .
C1 Fe1 Fe2 125.90(15) .
C2 Fe1 Fe2 103.10(15) .
S2 Fe1 Fe2 48.48(3) .
S1 Fe1 Fe2 48.54(3) .
C22 Fe2 C6 154.9(2) .
C22 Fe2 C10 140.9(2) .
C6 Fe2 C10 38.5(2) .
C22 Fe2 C9 102.8(2) .
C6 Fe2 C9 65.6(2) .
C10 Fe2 C9 39.7(2) .
C22 Fe2 C7 116.7(2) .
C6 Fe2 C7 38.6(2) .
C10 Fe2 C7 64.5(2) .
C9 Fe2 C7 64.7(2) .
C22 Fe2 C8 91.97(19) .
C6 Fe2 C8 64.8(2) .
C10 Fe2 C8 65.2(2) .
C9 Fe2 C8 38.8(2) .
C7 Fe2 C8 38.1(2) .
C22 Fe2 S2 92.68(14) .
C6 Fe2 S2 92.09(17) .
C10 Fe2 S2 126.14(19) .
C9 Fe2 S2 154.58(17) .
C7 Fe2 S2 90.40(16) .
C8 Fe2 S2 121.87(18) .
C22 Fe2 S1 93.10(14) .
C6 Fe2 S1 110.75(17) .
C10 Fe2 S1 87.38(16) .
C9 Fe2 S1 102.35(18) .
C7 Fe2 S1 148.99(16) .
C8 Fe2 S1 140.75(18) .
S2 Fe2 S1 96.74(5) .
C22 Fe2 Fe1 99.33(13) .
C6 Fe2 Fe1 102.25(15) .
C10 Fe2 Fe1 109.76(16) .
C9 Fe2 Fe1 144.41(19) .
C7 Fe2 Fe1 127.16(15) .
C8 Fe2 Fe1 165.22(15) .
S2 Fe2 Fe1 48.54(3) .
S1 Fe2 Fe1 48.58(3) .
F4 B1 F1 119.1(9) .
F4 B1 F2 103.9(9) .
F1 B1 F2 128.6(8) .
F4 B1 F3 124.6(12) .
F1 B1 F3 87.8(7) .
F2 B1 F3 90.0(8) .
F4 B1 F4' 32.5(8) .
F1 B1 F4' 114.0(7) .
F2 B1 F4' 117.4(7) .
F3 B1 F4' 93.6(8) .
F4 B1 F1' 69.9(12) .
F1 B1 F1' 80.3(8) .
F2 B1 F1' 90.1(9) .
F3 B1 F1' 164.9(9) .
F4' B1 F1' 99.7(9) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C5 1.391(7) .
C1 C2 1.424(8) .
C1 Fe1 2.122(5) .
C1 H1 1.0000 .
C2 C3 1.369(8) .
C2 Fe1 2.125(5) .
C2 H2 1.0000 .
C3 C4 1.416(8) .
C3 Fe1 2.102(5) .
C3 H3 1.0000 .
C4 C5 1.412(8) .
C4 Fe1 2.089(5) .
C4 H4 1.0000 .
C5 Fe1 2.105(5) .
C5 H5 1.0000 .
C6 C10 1.386(8) .
C6 C7 1.392(8) .
C6 Fe2 2.100(5) .
C6 H6 1.0000 .
C7 C8 1.383(8) .
C7 Fe2 2.111(5) .
C7 H7 1.0000 .
C8 C9 1.403(8) .
C8 Fe2 2.121(5) .
C8 H8 1.0000 .
C9 C10 1.427(8) .
C9 Fe2 2.101(5) .
C9 H9 1.0000 .
C10 Fe2 2.100(5) .
C10 H10 1.0000 .
C11 C12 1.532(7) .
C11 S1 1.831(5) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.514(7) .
C13 S2 1.829(5) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 N1 1.162(5) .
C15 Fe1 1.812(4) .
C16 C17 1.386(6) .
C16 C18 1.390(6) .
C16 N1 1.397(5) .
C17 C20 1.377(6) 5_666
C17 H17 0.9500 .
C18 C19 1.384(6) .
C18 H18 0.9500 .
C19 C21 1.377(6) 5_666
C19 H19 0.9500 .
C20 C17 1.377(6) 5_666
C20 C21 1.397(6) .
C20 H20 0.9500 .
C21 C19 1.377(6) 5_666
C21 N2 1.394(5) .
C22 N2 1.165(5) .
C22 Fe2 1.809(4) .
C23 N3 1.128(10) .
C23 C24 1.439(11) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
F1' B1 1.439(17) .
F1 B1 1.345(10) .
F2 B1 1.356(10) .
F3 B1 1.375(10) .
F4 B1 1.277(14) .
F4' B1 1.391(11) .
S1 Fe2 2.2437(12) .
S1 Fe1 2.2450(13) .
S2 Fe2 2.2412(12) .
S2 Fe1 2.2432(12) .
Fe1 Fe2 2.9706(8) .
