#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:20:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179477 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/74/4337468.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_4337468
loop_
_publ_author_name
'Majumdar, Amit'
'Apfel, Ulf-Peter'
'Jiang, Yunbo'
'Moënne-Loccoz, Pierre'
'Lippard, Stephen J.'
_publ_section_title
;
 Versatile reactivity of a solvent-coordinated diiron(II) compound:
 synthesis and dioxygen reactivity of a mixed-valent Fe(II)Fe(III)
 species.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              167
_journal_page_last               181
_journal_paper_doi               10.1021/ic4019585
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C43 H50 Fe O N10, 2(B F4), 4(C2 H3 N)'
_chemical_formula_sum            'C51 H62 B2 F8 Fe N14 O'
_chemical_formula_weight         1116.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                   23.9781(16)
_cell_length_b                   11.5551(8)
_cell_length_c                   19.5801(13)
_cell_measurement_reflns_used    19357
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.61
_cell_measurement_theta_min      2.21
_cell_volume                     5425.0(6)
_computing_cell_refinement       'SAINT 7.46A (Bruker-Axs,2009)'
_computing_data_collection       'APEX2 v2009.3.0 (Bruker-Axs,2009)'
_computing_data_reduction        'SAINT 7.46A (Bruker-Axs,2009)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_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  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0159
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            84107
_diffrn_reflns_theta_full        25.71
_diffrn_reflns_theta_max         25.71
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.357
_exptl_absorpt_correction_T_max  0.9858
_exptl_absorpt_correction_T_min  0.9385
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.467
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         5165
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0652
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0726P)²+12.9195P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1622
_refine_ls_wR_factor_ref         0.1737
_reflns_number_gt                4276
_reflns_number_total             5165
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4019585_si_002.cif
_cod_data_source_block           17
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               4337468
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'
'x-1/2, y-1/2, -z-1/2'
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 0.41158(13) 0.3496(3) 0.80115(14) 0.0272(6) Uani 1 1 d . . .
C2 C 0.44222(14) 0.2486(3) 0.81167(15) 0.0317(7) Uani 1 1 d . . .
H2 H 0.4814 0.2467 0.8049 0.038 Uiso 1 1 calc R . .
C3 C 0.41324(17) 0.1514(3) 0.83230(18) 0.0414(8) Uani 1 1 d . . .
H3 H 0.4329 0.0810 0.8393 0.050 Uiso 1 1 calc R . .
C4 C 0.35527(17) 0.1542(3) 0.8432(2) 0.0469(9) Uani 1 1 d . . .
H4 H 0.3368 0.0854 0.8571 0.056 Uiso 1 1 calc R . .
C5 C 0.32469(16) 0.2533(3) 0.83442(19) 0.0432(9) Uani 1 1 d . . .
H5 H 0.2856 0.2553 0.8424 0.052 Uiso 1 1 calc R . .
C6 C 0.35391(13) 0.3506(3) 0.81328(16) 0.0320(7) Uani 1 1 d . . .
C7 C 0.56731(13) 0.5476(3) 0.89875(16) 0.0319(7) Uani 1 1 d . . .
C8 C 0.55868(15) 0.5996(3) 0.96215(17) 0.0397(8) Uani 1 1 d . . .
C9 C 0.59463(17) 0.5843(4) 1.01740(19) 0.0504(10) Uani 1 1 d . . .
H9 H 0.5881 0.6206 1.0602 0.061 Uiso 1 1 calc R . .
C10 C 0.64011(18) 0.5140(4) 1.00664(19) 0.0528(10) Uani 1 1 d . . .
H10 H 0.6664 0.5029 1.0424 0.063 Uiso 1 1 calc R . .
C11 C 0.64823(17) 0.4587(4) 0.9441(2) 0.0524(11) Uani 1 1 d . . .
H11 H 0.6794 0.4086 0.9390 0.063 Uiso 1 1 calc R . .
C12 C 0.61255(15) 0.4741(3) 0.88916(18) 0.0416(8) Uani 1 1 d . . .
H12 H 0.6187 0.4361 0.8468 0.050 Uiso 1 1 calc R . .
C13 C 0.61647(12) 0.6514(3) 0.73124(16) 0.0294(7) Uani 1 1 d . B .
H13A H 0.6242 0.6633 0.7804 0.035 Uiso 1 1 calc R . .
H13B H 0.6456 0.6920 0.7046 0.035 Uiso 1 1 calc R . .
C14 C 0.61714(12) 0.5249(3) 0.71484(15) 0.0265(6) Uani 1 1 d . . .
C15 C 0.72129(13) 0.5046(3) 0.69515(19) 0.0412(8) Uani 1 1 d . . .
H15A H 0.7220 0.5896 0.6886 0.049 Uiso 1 1 calc R . .
H15B H 0.7406 0.4686 0.6559 0.049 Uiso 1 1 calc R . .
C16 C 0.75144(18) 0.4742(5) 0.7600(2) 0.0699(14) Uani 1 1 d . . .
H16A H 0.7340 0.5146 0.7985 0.105 Uiso 1 1 calc R . .
H16B H 0.7906 0.4977 0.7563 0.105 Uiso 1 1 calc R . .
H16C H 0.7494 0.3905 0.7675 0.105 Uiso 1 1 calc R . .
C17 C 0.55748(16) 0.7113(4) 0.6381(2) 0.0574(12) Uani 1 1 d . B .
H17A H 0.5912 0.6776 0.6168 0.069 Uiso 1 1 calc R . .
H17B H 0.5563 0.7946 0.6264 0.069 Uiso 1 1 calc R . .
C18 C 0.50659(13) 0.6524(3) 0.61001(18) 0.0397(8) Uani 1 1 d . . .
C19 C 0.5151(2) 0.7383(5) 0.4912(3) 0.0780(18) Uani 1 1 d . . .
H19A H 0.5558 0.7439 0.4989 0.094 Uiso 1 1 calc R . .
H19B H 0.5090 0.7022 0.4459 0.094 Uiso 1 1 calc R . .
C20 C 0.4913(2) 0.8515(5) 0.4916(3) 0.0833(17) Uani 1 1 d . . .
H20A H 0.4986 0.8885 0.5357 0.125 Uiso 1 1 calc R . .
H20B H 0.4510 0.8460 0.4843 0.125 Uiso 1 1 calc R . .
H20C H 0.5081 0.8979 0.4550 0.125 Uiso 1 1 calc R . .
C21 C 0.55461(15) 0.8065(3) 0.7535(3) 0.0700(16) Uani 1 1 d . B .
H21A H 0.5842 0.8606 0.7384 0.084 Uiso 1 1 calc R . .
H21B H 0.5620 0.7882 0.8021 0.084 Uiso 1 1 calc R . .
C22 C 0.5000 0.8696(7) 0.7500 0.0735(9) Uani 1 2 d S . .
H22 H 0.4985 0.9326 0.7850 0.088 Uiso 0.50 1 calc PR A -1
O1 O 0.5008(3) 0.9287(6) 0.6664(4) 0.0735(9) Uani 0.50 1 d P B -1
H1 H 0.4762 0.9801 0.6632 0.110 Uiso 0.50 1 calc PR B -1
N1 N 0.42860(10) 0.4608(2) 0.78291(12) 0.0248(5) Uani 1 1 d . . .
N2 N 0.52569(10) 0.5828(2) 0.85363(13) 0.0304(6) Uani 1 1 d . . .
N3 N 0.66304(10) 0.4642(2) 0.69727(14) 0.0313(6) Uani 1 1 d . . .
N4 N 0.56100(10) 0.6981(2) 0.71388(15) 0.0332(6) Uani 1 1 d . . .
N5 N 0.48963(13) 0.6650(3) 0.54490(16) 0.0485(8) Uani 1 1 d . . .
Fe1 Fe 0.5000 0.55755(5) 0.7500 0.02235(18) Uani 1 2 d S . .
C23A C 0.3962(6) 1.0429(11) 0.6392(8) 0.0735(9) Uani 0.452(6) 1 d PD C 1
C24A C 0.3559(6) 1.1427(10) 0.6387(8) 0.0735(9) Uani 0.452(6) 1 d PD C 1
H24A H 0.3481 1.1668 0.6857 0.110 Uiso 0.452(6) 1 calc PR C 1
H24B H 0.3210 1.1186 0.6167 0.110 Uiso 0.452(6) 1 calc PR C 1
H24C H 0.3721 1.2076 0.6133 0.110 Uiso 0.452(6) 1 calc PR C 1
N7A N 0.4315(4) 0.9973(9) 0.6364(5) 0.0735(9) Uani 0.452(6) 1 d P C 1
C23B C 0.3679(5) 1.1079(10) 0.6360(7) 0.0735(9) Uani 0.548(6) 1 d PD C 2
C24B C 0.3173(4) 1.1686(8) 0.6177(6) 0.0735(9) Uani 0.548(6) 1 d PD C 2
H24D H 0.3035 1.2117 0.6573 0.110 Uiso 0.548(6) 1 calc PR C 2
H24E H 0.2890 1.1126 0.6030 0.110 Uiso 0.548(6) 1 calc PR C 2
H24F H 0.3251 1.2225 0.5803 0.110 Uiso 0.548(6) 1 calc PR C 2
N7B N 0.4071(4) 1.0790(8) 0.6475(6) 0.0735(9) Uani 0.548(6) 1 d P C 2
C25A C 0.6871(4) 0.1951(10) 0.4190(5) 0.0548(17) Uani 0.610(14) 1 d PD D 1
C26A C 0.6909(5) 0.1491(11) 0.4862(5) 0.0548(17) Uani 0.610(14) 1 d PD D 1
H26D H 0.7179 0.0856 0.4868 0.082 Uiso 0.610(14) 1 calc PR D 1
H26E H 0.6543 0.1201 0.5004 0.082 Uiso 0.610(14) 1 calc PR D 1
H26F H 0.7030 0.2100 0.5177 0.082 Uiso 0.610(14) 1 calc PR D 1
N6A N 0.6858(5) 0.2322(11) 0.3643(5) 0.079(3) Uani 0.610(14) 1 d PD D 1
C25B C 0.7002(7) 0.2308(15) 0.4087(8) 0.0548(17) Uani 0.390(14) 1 d PD D 2
C26B C 0.6885(8) 0.1789(16) 0.4732(9) 0.0548(17) Uani 0.390(14) 1 d PD D 2
H26A H 0.6789 0.0972 0.4666 0.082 Uiso 0.390(14) 1 calc PR D 2
H26B H 0.6571 0.2190 0.4947 0.082 Uiso 0.390(14) 1 calc PR D 2
H26C H 0.7214 0.1847 0.5027 0.082 Uiso 0.390(14) 1 calc PR D 2
N6B N 0.7103(8) 0.2759(18) 0.3587(7) 0.079(3) Uani 0.390(14) 1 d PD D 2
B1 B 0.31937(16) 0.1636(4) 0.4303(2) 0.0393(9) Uani 1 1 d . . .
F1 F 0.30907(14) 0.2802(2) 0.42794(18) 0.0905(11) Uani 1 1 d . E .
F2 F 0.33078(11) 0.1319(2) 0.36386(13) 0.0649(7) Uani 1 1 d . E .
F3A F 0.3605(5) 0.166(3) 0.4782(8) 0.057(5) Uani 0.53(5) 1 d P E 1
F3B F 0.3688(5) 0.110(3) 0.4581(14) 0.063(5) Uani 0.47(5) 1 d P E 2
F4 F 0.27318(9) 0.1047(2) 0.45341(12) 0.0571(6) Uani 1 1 d . E .
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'
O O 0.0106 0.0060 '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'
F F 0.0171 0.0103 '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'
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
C2 C1 N1 130.9(3) . .
C2 C1 C6 120.1(3) . .
N1 C1 C6 108.9(3) . .
C3 C2 C1 117.3(3) . .
C3 C2 H2 121.4 . .
C1 C2 H2 121.4 . .
C2 C3 C4 121.5(3) . .
C2 C3 H3 119.2 . .
C4 C3 H3 119.2 . .
C5 C4 C3 121.9(3) . .
C5 C4 H4 119.0 . .
C3 C4 H4 119.0 . .
C4 C5 C6 116.4(3) . .
C4 C5 H5 121.8 . .
C6 C5 H5 121.8 . .
C5 C6 N3 131.5(3) . 3_656
C5 C6 C1 122.7(3) . .
N3 C6 C1 105.7(3) 3_656 .
C12 C7 N2 130.6(3) . .
C12 C7 C8 119.9(3) . .
N2 C7 C8 109.4(3) . .
N5 C8 C9 131.4(3) 3_656 .
N5 C8 C7 105.6(3) 3_656 .
C9 C8 C7 123.0(3) . .
C10 C9 C8 116.5(3) . .
C10 C9 H9 121.8 . .
C8 C9 H9 121.8 . .
C9 C10 C11 121.0(3) . .
C9 C10 H10 119.5 . .
C11 C10 H10 119.5 . .
C12 C11 C10 122.5(3) . .
C12 C11 H11 118.8 . .
C10 C11 H11 118.8 . .
C11 C12 C7 117.1(3) . .
C11 C12 H12 121.5 . .
C7 C12 H12 121.5 . .
N4 C13 C14 108.5(2) . .
N4 C13 H13A 110.0 . .
C14 C13 H13A 110.0 . .
N4 C13 H13B 110.0 . .
C14 C13 H13B 110.0 . .
H13A C13 H13B 108.4 . .
N1 C14 N3 113.2(3) 3_656 .
N1 C14 C13 122.0(3) 3_656 .
N3 C14 C13 124.8(3) . .
N3 C15 C16 111.0(3) . .
N3 C15 H15A 109.4 . .
C16 C15 H15A 109.4 . .
N3 C15 H15B 109.4 . .
C16 C15 H15B 109.4 . .
H15A C15 H15B 108.0 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N4 C17 C18 111.3(3) . .
N4 C17 H17A 109.4 . .
C18 C17 H17A 109.4 . .
N4 C17 H17B 109.4 . .
C18 C17 H17B 109.4 . .
H17A C17 H17B 108.0 . .
N2 C18 N5 113.5(3) 3_656 .
N2 C18 C17 123.6(3) 3_656 .
N5 C18 C17 122.9(3) . .
C20 C19 N5 110.8(5) . .
C20 C19 H19A 109.5 . .
N5 C19 H19A 109.5 . .
C20 C19 H19B 109.5 . .
N5 C19 H19B 109.5 . .
H19A C19 H19B 108.1 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N4 C21 C22 118.5(4) . .
N4 C21 H21A 107.7 . .
C22 C21 H21A 107.7 . .
N4 C21 H21B 107.7 . .
C22 C21 H21B 107.7 . .
H21A C21 H21B 107.1 . .
C21 C22 C21 121.8(6) 3_656 .
C21 C22 O1 102.7(3) 3_656 3_656
C21 C22 O1 98.9(3) . 3_656
C21 C22 O1 98.9(3) 3_656 .
C21 C22 O1 102.7(3) . .
O1 C22 O1 134.8(7) 3_656 .
C21 C22 H22 110.7 3_656 .
C21 C22 H22 110.7 . .
O1 C22 H22 24.1 3_656 .
O1 C22 H22 110.7 . .
C22 O1 H1 109.5 . .
C14 N1 C1 105.3(2) 3_656 .
C14 N1 Fe1 112.32(19) 3_656 .
C1 N1 Fe1 142.3(2) . .
C18 N2 C7 104.8(3) 3_656 .
C18 N2 Fe1 115.1(2) 3_656 .
C7 N2 Fe1 140.1(2) . .
C14 N3 C6 106.9(3) . 3_656
C14 N3 C15 128.0(3) . .
C6 N3 C15 124.9(3) 3_656 .
C13 N4 C21 106.3(3) . .
C13 N4 C17 108.5(3) . .
C21 N4 C17 115.3(4) . .
C13 N4 Fe1 104.19(19) . .
C21 N4 Fe1 111.8(2) . .
C17 N4 Fe1 110.0(2) . .
C18 N5 C8 106.7(3) . 3_656
C18 N5 C19 127.6(3) . .
C8 N5 C19 125.7(3) 3_656 .
N2 Fe1 N2 164.33(15) 3_656 .
N2 Fe1 N1 90.92(10) 3_656 3_656
N2 Fe1 N1 97.25(9) . 3_656
N2 Fe1 N1 97.25(9) 3_656 .
N2 Fe1 N1 90.91(10) . .
N1 Fe1 N1 117.15(13) 3_656 .
N2 Fe1 N4 78.18(10) 3_656 .
N2 Fe1 N4 90.70(10) . .
N1 Fe1 N4 76.55(9) 3_656 .
N1 Fe1 N4 165.85(9) . .
N2 Fe1 N4 90.70(10) 3_656 3_656
N2 Fe1 N4 78.18(10) . 3_656
N1 Fe1 N4 165.85(10) 3_656 3_656
N1 Fe1 N4 76.55(9) . 3_656
N4 Fe1 N4 90.04(14) . 3_656
N7A C23A C24A 161.6(15) . .
N7B C23B C24B 169.7(14) . .
C23B C24B H24D 109.5 . .
C23B C24B H24E 109.5 . .
H24D C24B H24E 109.5 . .
C23B C24B H24F 109.5 . .
H24D C24B H24F 109.5 . .
H24E C24B H24F 109.5 . .
N6A C25A C26A 177.8(11) . .
N6B C25B C26B 177.2(17) . .
C25B C26B H26A 109.5 . .
C25B C26B H26B 109.5 . .
H26A C26B H26B 109.5 . .
C25B C26B H26C 109.5 . .
H26A C26B H26C 109.5 . .
H26B C26B H26C 109.5 . .
F3A B1 F1 97.7(14) . .
F3A B1 F4 111.5(4) . .
F1 B1 F4 110.6(3) . .
F3A B1 F2 120.8(12) . .
F1 B1 F2 105.3(3) . .
F4 B1 F2 109.7(3) . .
F3A B1 F3B 32.3(3) . .
F1 B1 F3B 125.6(13) . .
F4 B1 F3B 109.0(5) . .
F2 B1 F3B 94.5(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.395(4) .
C1 N1 1.395(4) .
C1 C6 1.403(4) .
C2 C3 1.381(5) .
C2 H2 0.9500 .
C3 C4 1.407(5) .
C3 H3 0.9500 .
C4 C5 1.370(6) .
C4 H4 0.9500 .
C5 C6 1.388(5) .
C5 H5 0.9500 .
C6 N3 1.390(4) 3_656
C7 C12 1.390(4) .
C7 N2 1.393(4) .
C7 C8 1.394(4) .
C8 N5 1.390(4) 3_656
C8 C9 1.394(5) .
C9 C10 1.377(6) .
C9 H9 0.9500 .
C10 C11 1.394(5) .
C10 H10 0.9500 .
C11 C12 1.386(5) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 N4 1.475(4) .
C13 C14 1.497(4) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 N1 1.324(4) 3_656
C14 N3 1.350(4) .
C15 N3 1.473(4) .
C15 C16 1.503(6) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 N4 1.494(5) .
C17 C18 1.501(5) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 N2 1.324(4) 3_656
C18 N5 1.346(5) .
C19 C20 1.426(8) .
C19 N5 1.482(5) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 N4 1.482(5) .
C21 C22 1.501(5) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C21 1.501(5) 3_656
C22 O1 1.774(8) 3_656
C22 O1 1.774(8) .
C22 H22 1.0000 .
O1 H1 0.8400 .
N1 C14 1.324(4) 3_656
N1 Fe1 2.144(2) .
N2 C18 1.324(4) 3_656
N2 Fe1 2.141(2) .
N3 C6 1.390(4) 3_656
N4 Fe1 2.297(3) .
N5 C8 1.390(4) 3_656
Fe1 N2 2.141(2) 3_656
Fe1 N1 2.144(2) 3_656
Fe1 N4 2.297(3) 3_656
C23A N7A 0.998(14) .
C23A C24A 1.505(15) .
C24A H24A 0.9800 .
C24A H24B 0.9800 .
C24A H24C 0.9800 .
C23B N7B 1.021(13) .
C23B C24B 1.447(13) .
C24B H24D 0.9800 .
C24B H24E 0.9800 .
C24B H24F 0.9800 .
C25A N6A 1.153(10) .
C25A C26A 1.422(9) .
C26A H26D 0.9800 .
C26A H26E 0.9800 .
C26A H26F 0.9800 .
C25B N6B 1.135(14) .
C25B C26B 1.427(14) .
C26B H26A 0.9800 .
C26B H26B 0.9800 .
C26B H26C 0.9800 .
B1 F3A 1.360(8) .
B1 F1 1.371(5) .
B1 F4 1.376(4) .
B1 F2 1.380(5) .
B1 F3B 1.444(15) .
