#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/44/4114476.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_4114476
loop_
_publ_author_name
'Leonardo D. Slep'
'Ana Mijovilovich'
'Wolfram Meyer-Klaucke'
'Thomas Weyhermüller'
'Eckhard Bill'
'Eberhard Bothe'
'Frank Neese'
'Karl Wieghardt'
_publ_section_title
;
 Mixed-Valent {FeIV(μ-O)(μ-carboxylato)2FeIII}3+ Core
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15554
_journal_page_last               15570
_journal_paper_doi               10.1021/ja030377f
_journal_volume                  125
_journal_year                    2003
_chemical_formula_structural     '[C22H37BFe2N9O5]+,(PF6)-,0.5 MeCN,0.25 Et2O'
_chemical_formula_sum            'C24 H41 B F6 Fe2 N9.5 O5.25 P'
_chemical_formula_weight         814.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   32.721(4)
_cell_length_b                   49.518(5)
_cell_length_c                   8.6090(8)
_cell_measurement_reflns_used    6395
_cell_measurement_temperature    100(2)
_cell_volume                     13949(3)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SAINT'
_computing_data_reduction        'Siemens SAINT'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'Siemens SMART CCD-Detector'
_diffrn_measurement_method       'ω, 0.3 deg./frame'
_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  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0725
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_k_min       -76
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            38686
_diffrn_reflns_theta_max         34.11
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.959
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_type   'SADABS, G.M. Sheldrick 1994'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_description       'transparent block'
_exptl_crystal_F_000             6712
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.086
_refine_diff_density_min         -1.121
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.033(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.034
_refine_ls_goodness_of_fit_obs   1.107
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         12012
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.037
_refine_ls_restrained_S_obs      1.107
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_obs          0.0541
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0522P)²+19.6201P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1165
_refine_ls_wR_factor_obs         0.1063
_reflns_number_observed          8899
_reflns_number_total             12034
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja030377f.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0522P)^2^+19.6201P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0522P)^2^+19.6201P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C24 H41 B F6 Fe2 N9.50 O5.25 P'
_cod_database_code               4114476
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Fe1 Fe 0.397052(12) 0.075315(8) 0.90340(5) 0.01950(9) Uani 1 d . .
Fe2 Fe 0.307879(11) 0.066671(8) 0.78170(5) 0.01528(8) Uani 1 d . .
B1 B 0.23405(10) 0.04663(7) 0.5512(4) 0.0195(6) Uani 1 d . .
H1 H 0.21192(10) 0.04038(7) 0.4796(4) 0.023 Uiso 1 calc R .
O1 O 0.36229(6) 0.06565(4) 0.7527(2) 0.0191(4) Uani 1 d . .
O2 O 0.37360(7) 0.05321(5) 1.0786(3) 0.0298(5) Uani 1 d . .
O3 O 0.30794(6) 0.05015(4) 1.0023(2) 0.0200(4) Uani 1 d . .
O4 O 0.36935(6) 0.11003(4) 0.9684(3) 0.0244(5) Uani 1 d . .
O5 O 0.30551(6) 0.10498(4) 0.8761(3) 0.0207(4) Uani 1 d . .
N1 N 0.44667(8) 0.08644(6) 1.0755(4) 0.0279(6) Uani 1 d . .
N2 N 0.43920(8) 0.09840(6) 0.7559(4) 0.0300(6) Uani 1 d . .
N3 N 0.44277(8) 0.04370(5) 0.8561(3) 0.0260(6) Uani 1 d . .
C1 C 0.47210(13) 0.10754(8) 1.0064(5) 0.0453(11) Uani 1 d . .
H1A H 0.47272(13) 0.12296(8) 1.0797(5) 0.054 Uiso 1 calc R .
H1B H 0.50033(13) 0.10047(8) 0.9992(5) 0.054 Uiso 1 calc R .
C2 C 0.4616(2) 0.11736(14) 0.8636(8) 0.108(3) Uani 1 d . .
H2A H 0.4869(2) 0.12334(14) 0.8108(8) 0.130 Uiso 1 calc R .
H2B H 0.4443(2) 0.13355(14) 0.8792(8) 0.130 Uiso 1 calc R .
C3 C 0.4671(2) 0.07981(11) 0.6837(8) 0.091(3) Uani 1 d . .
H3A H 0.4660(2) 0.08298(11) 0.5703(8) 0.109 Uiso 1 calc R .
H3B H 0.4950(2) 0.08456(11) 0.7185(8) 0.109 Uiso 1 calc R .
C4 C 0.4616(2) 0.05171(8) 0.7090(6) 0.0542(13) Uani 1 d . .
H4A H 0.4887(2) 0.04290(8) 0.7021(6) 0.065 Uiso 1 calc R .
H4B H 0.4447(2) 0.04447(8) 0.6233(6) 0.065 Uiso 1 calc R .
C5 C 0.4731(2) 0.04318(11) 0.9848(6) 0.0622(15) Uani 1 d . .
H5A H 0.4722(2) 0.02495(11) 1.0319(6) 0.075 Uiso 1 calc R .
H5B H 0.5005(2) 0.04538(11) 0.9383(6) 0.075 Uiso 1 calc R .
C6 C 0.4696(2) 0.06169(10) 1.1031(8) 0.094(3) Uani 1 d . .
H6A H 0.4975(2) 0.06689(10) 1.1351(8) 0.113 Uiso 1 calc R .
H6B H 0.4568(2) 0.05240(10) 1.1927(8) 0.113 Uiso 1 calc R .
C7 C 0.42946(12) 0.09598(11) 1.2237(5) 0.0481(11) Uani 1 d . .
H7A H 0.4128(8) 0.0816(2) 1.2701(19) 0.072 Uiso 1 calc R .
H7B H 0.4123(8) 0.1119(4) 1.2049(7) 0.072 Uiso 1 calc R .
H7C H 0.45173(12) 0.1008(6) 1.2947(14) 0.072 Uiso 1 calc R .
C8 C 0.41651(10) 0.11485(7) 0.6436(4) 0.0290(7) Uani 1 d . .
H8A H 0.3979(5) 0.1270(4) 0.6993(4) 0.043 Uiso 1 calc R .
H8B H 0.4007(6) 0.10303(7) 0.5748(19) 0.043 Uiso 1 calc R .
H8C H 0.43574(11) 0.1256(4) 0.5819(20) 0.043 Uiso 1 calc R .
C9 C 0.42354(12) 0.01707(7) 0.8373(7) 0.0544(14) Uani 1 d . .
H9A H 0.4108(10) 0.0116(3) 0.9355(14) 0.082 Uiso 1 calc R .
H9B H 0.4444(2) 0.0038(2) 0.8081(44) 0.082 Uiso 1 calc R .
H9C H 0.4027(8) 0.0180(2) 0.7559(30) 0.082 Uiso 1 calc R .
N11 N 0.25973(8) 0.06908(5) 0.4754(3) 0.0217(5) Uani 1 d . .
N12 N 0.29150(7) 0.08099(5) 0.5534(3) 0.0199(5) Uani 1 d . .
C13 C 0.30720(10) 0.09950(7) 0.4579(4) 0.0259(7) Uani 1 d . .
H13 H 0.32958(10) 0.11099(7) 0.4818(4) 0.031 Uiso 1 calc R .
C14 C 0.28590(12) 0.09950(8) 0.3177(4) 0.0359(8) Uani 1 d . .
H14 H 0.29081(12) 0.11059(8) 0.2297(4) 0.043 Uiso 1 calc R .
C15 C 0.25647(12) 0.08019(7) 0.3339(4) 0.0306(7) Uani 1 d . .
H15 H 0.23686(12) 0.07539(7) 0.2574(4) 0.037 Uiso 1 calc R .
N16 N 0.21608(7) 0.05799(5) 0.7015(3) 0.0202(5) Uani 1 d . .
N17 N 0.24131(7) 0.06824(5) 0.8117(3) 0.0185(5) Uani 1 d . .
C18 C 0.21743(9) 0.07818(6) 0.9239(4) 0.0215(6) Uani 1 d . .
H18 H 0.22711(9) 0.08669(6) 1.0157(4) 0.026 Uiso 1 calc R .
C19 C 0.17620(9) 0.07429(7) 0.8874(4) 0.0272(7) Uani 1 d . .
H19 H 0.15302(9) 0.07931(7) 0.9472(4) 0.033 Uiso 1 calc R .
C20 C 0.17671(9) 0.06152(6) 0.7450(4) 0.0251(7) Uani 1 d . .
H20 H 0.15337(9) 0.05612(6) 0.6872(4) 0.030 Uiso 1 calc R .
N21 N 0.26325(7) 0.02314(5) 0.5928(3) 0.0199(5) Uani 1 d . .
N22 N 0.29508(7) 0.02752(5) 0.6915(3) 0.0192(5) Uani 1 d . .
C23 C 0.31525(9) 0.00406(6) 0.7030(4) 0.0222(6) Uani 1 d . .
H23 H 0.33896(9) 0.00128(6) 0.7646(4) 0.027 Uiso 1 calc R .
C24 C 0.29680(10) -0.01554(6) 0.6127(4) 0.0263(7) Uani 1 d . .
H24 H 0.30483(10) -0.03386(6) 0.6009(4) 0.032 Uiso 1 calc R .
C25 C 0.26389(9) -0.00256(6) 0.5427(4) 0.0241(6) Uani 1 d . .
H25 H 0.24513(9) -0.01048(6) 0.4719(4) 0.029 Uiso 1 calc R .
C26 C 0.33689(9) 0.04530(6) 1.0948(4) 0.0199(6) Uani 1 d . .
C27 C 0.32795(11) 0.02878(8) 1.2369(4) 0.0321(8) Uani 1 d . .
H27A H 0.3383(7) 0.0382(3) 1.3290(5) 0.048 Uiso 1 calc R .
H27B H 0.3413(7) 0.0112(2) 1.2278(14) 0.048 Uiso 1 calc R .
H27C H 0.29836(12) 0.0262(5) 1.2466(17) 0.048 Uiso 1 calc R .
C28 C 0.33344(9) 0.11834(6) 0.9422(3) 0.0194(6) Uani 1 d . .
C29 C 0.32390(10) 0.14660(6) 0.9955(4) 0.0251(7) Uani 1 d . .
H29A H 0.3366(6) 0.15960(6) 0.9246(17) 0.038 Uiso 1 calc R .
H29B H 0.3346(7) 0.1493(2) 1.1006(12) 0.038 Uiso 1 calc R .
H29C H 0.29423(10) 0.1493(2) 0.9959(28) 0.038 Uiso 1 calc R .
P1 P 0.59745(3) 0.06637(2) 0.78580(14) 0.0365(2) Uani 1 d . .
F11 F 0.5706(2) 0.04822(10) 0.8849(8) 0.056(2) Uani 0.50 d P 1
F12 F 0.5629(2) 0.0706(2) 0.6578(7) 0.064(2) Uani 0.50 d P 1
F13 F 0.6226(2) 0.09081(12) 0.6898(7) 0.0532(14) Uani 0.50 d P 1
F14 F 0.6313(2) 0.0700(2) 0.9142(7) 0.055(2) Uani 0.50 d P 1
F11X F 0.6011(3) 0.04529(12) 0.9320(8) 0.088(3) Uani 0.50 d P 2
F12X F 0.55539(13) 0.05033(12) 0.7393(8) 0.0541(15) Uani 0.50 d P 2
F13X F 0.5946(3) 0.08225(14) 0.6340(8) 0.078(2) Uani 0.50 d P 2
F14X F 0.6405(2) 0.07672(15) 0.8117(17) 0.117(4) Uani 0.50 d P 2
F15 F 0.57431(9) 0.09019(6) 0.8761(3) 0.0585(7) Uani 1 d . .
F16 F 0.61933(8) 0.04276(5) 0.6928(4) 0.0656(9) Uani 1 d . .
O30 O 0.5000 0.0000 1.3130(10) 0.046(2) Uani 0.50 d SP 1
C30 C 0.5331(5) 0.0091(4) 1.3932(18) 0.091(5) Uani 0.50 d P 1
H30A H 0.5446(5) -0.0065(4) 1.4508(18) 0.109 Uiso 0.50 calc PR 1
H30B H 0.5231(5) 0.0222(4) 1.4715(18) 0.109 Uiso 0.50 calc PR 1
C31 C 0.5659(4) 0.0216(3) 1.3106(18) 0.066(4) Uani 0.50 d P 1
H31A H 0.5873(4) 0.0271(3) 1.3841(18) 0.099 Uiso 0.50 calc PR 1
H31B H 0.5557(4) 0.0376(3) 1.2559(18) 0.099 Uiso 0.50 calc PR 1
H31C H 0.5773(4) 0.0089(3) 1.2352(18) 0.099 Uiso 0.50 calc PR 1
C41 C 0.5747(7) 0.0310(3) 1.3552(21) 0.094(7) Uani 0.50 d P 2
C40 C 0.5605(5) 0.0036(3) 1.3672(13) 0.064(3) Uani 0.50 d P 2
N40 N 0.4506(6) 0.0181(3) 1.3735(13) 0.131(6) Uani 0.50 d P 2
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
O1 Fe1 O2 98.93(9) .
O1 Fe1 O4 98.21(9) .
O2 Fe1 O4 94.81(10) .
O1 Fe1 N2 96.83(10) .
O2 Fe1 N2 162.69(10) .
O4 Fe1 N2 89.94(10) .
O1 Fe1 N3 96.18(10) .
O2 Fe1 N3 90.64(10) .
O4 Fe1 N3 163.62(9) .
N2 Fe1 N3 80.59(10) .
O1 Fe1 N1 173.67(10) .
O2 Fe1 N1 85.16(10) .
O4 Fe1 N1 86.20(10) .
N2 Fe1 N1 78.55(11) .
N3 Fe1 N1 78.88(10) .
O1 Fe2 O5 96.75(8) .
O1 Fe2 O3 96.63(9) .
O5 Fe2 O3 90.13(8) .
O1 Fe2 N22 96.81(9) .
O5 Fe2 N22 166.44(9) .
O3 Fe2 N22 88.57(9) .
O1 Fe2 N12 97.39(10) .
O5 Fe2 N12 92.69(9) .
O3 Fe2 N12 165.27(9) .
N22 Fe2 N12 85.31(10) .
O1 Fe2 N17 178.70(10) .
O5 Fe2 N17 83.33(8) .
O3 Fe2 N17 84.67(8) .
N22 Fe2 N17 83.11(9) .
N12 Fe2 N17 81.30(9) .
N16 B1 N11 107.6(2) .
N16 B1 N21 108.6(2) .
N11 B1 N21 107.7(2) .
Fe1 O1 Fe2 121.39(12) .
C26 O2 Fe1 127.5(2) .
C26 O3 Fe2 131.0(2) .
C28 O4 Fe1 130.1(2) .
C28 O5 Fe2 129.1(2) .
C6 N1 C1 112.0(4) .
C6 N1 C7 109.0(4) .
C1 N1 C7 109.9(3) .
C6 N1 Fe1 105.7(2) .
C1 N1 Fe1 108.4(2) .
C7 N1 Fe1 111.7(2) .
C3 N2 C8 113.1(4) .
C3 N2 C2 110.8(5) .
C8 N2 C2 107.8(3) .
C3 N2 Fe1 108.4(3) .
C8 N2 Fe1 110.6(2) .
C2 N2 Fe1 105.8(3) .
C4 N3 C9 109.2(3) .
C4 N3 C5 111.6(4) .
C9 N3 C5 110.6(4) .
C4 N3 Fe1 104.7(3) .
C9 N3 Fe1 111.5(2) .
C5 N3 Fe1 109.1(2) .
C2 C1 N1 118.5(4) .
C1 C2 N2 117.0(4) .
C4 C3 N2 118.8(4) .
C3 C4 N3 116.8(4) .
C6 C5 N3 119.0(3) .
C5 C6 N1 118.9(4) .
C15 N11 N12 109.2(3) .
C15 N11 B1 129.7(3) .
N12 N11 B1 121.1(2) .
C13 N12 N11 106.6(3) .
C13 N12 Fe2 133.8(2) .
N11 N12 Fe2 119.6(2) .
N12 C13 C14 109.9(3) .
C15 C14 C13 105.4(3) .
N11 C15 C14 108.9(3) .
C20 N16 N17 109.8(3) .
C20 N16 B1 130.4(3) .
N17 N16 B1 119.7(2) .
C18 N17 N16 106.7(2) .
C18 N17 Fe2 132.7(2) .
N16 N17 Fe2 120.6(2) .
N17 C18 C19 110.5(3) .
C20 C19 C18 104.6(3) .
N16 C20 C19 108.4(3) .
C25 N21 N22 109.8(2) .
C25 N21 B1 130.3(3) .
N22 N21 B1 119.8(2) .
C23 N22 N21 106.6(2) .
C23 N22 Fe2 131.7(2) .
N21 N22 Fe2 121.5(2) .
N22 C23 C24 110.6(3) .
C23 C24 C25 104.9(3) .
N21 C25 C24 108.1(3) .
O3 C26 O2 125.6(3) .
O3 C26 C27 118.2(3) .
O2 C26 C27 116.2(3) .
O5 C28 O4 125.6(3) .
O5 C28 C29 118.3(3) .
O4 C28 C29 116.2(3) .
F14X P1 F13X 90.5(6) .
F11 P1 F14 94.7(4) .
F14X P1 F16 84.5(4) .
F11 P1 F16 96.2(2) .
F13X P1 F16 88.6(3) .
F14 P1 F16 96.9(3) .
F11 P1 F12 93.1(4) .
F14 P1 F12 165.9(4) .
F16 P1 F12 93.9(2) .
F14X P1 F15 96.8(4) .
F11 P1 F15 83.7(2) .
F13X P1 F15 90.4(2) .
F14 P1 F15 84.7(3) .
F16 P1 F15 178.3(2) .
F12 P1 F15 84.5(2) .
F14X P1 F11X 92.0(6) .
F13X P1 F11X 171.3(4) .
F16 P1 F11X 83.4(3) .
F15 P1 F11X 97.5(3) .
F14X P1 F12X 168.7(4) .
F13X P1 F12X 89.3(5) .
F16 P1 F12X 84.2(2) .
F15 P1 F12X 94.5(2) .
F11X P1 F12X 86.6(4) .
F11 P1 F13 170.2(3) .
F14 P1 F13 85.3(4) .
F16 P1 F13 93.5(2) .
F12 P1 F13 85.0(4) .
F15 P1 F13 86.6(2) .
C30 O30 C30 119.0(15) 2_655
O30 C30 C31 119.3(13) .
N40 C40 C41 178.6(14) 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 1.790(2) .
Fe1 O2 2.015(2) .
Fe1 O4 2.022(2) .
Fe1 N2 2.196(3) .
Fe1 N3 2.203(3) .
Fe1 N1 2.266(3) .
Fe2 O1 1.799(2) .
Fe2 O5 2.065(2) .
Fe2 O3 2.068(2) .
Fe2 N22 2.130(2) .
Fe2 N12 2.157(3) .
Fe2 N17 2.195(2) .
B1 N16 1.529(4) .
B1 N11 1.539(4) .
B1 N21 1.547(4) .
O2 C26 1.271(4) .
O3 C26 1.261(4) .
O4 C28 1.265(4) .
O5 C28 1.264(3) .
N1 C6 1.456(5) .
N1 C1 1.462(5) .
N1 C7 1.473(5) .
N2 C3 1.437(5) .
N2 C8 1.466(4) .
N2 C2 1.510(6) .
N3 C4 1.463(5) .
N3 C9 1.470(5) .
N3 C5 1.487(5) .
C1 C2 1.366(7) .
C3 C4 1.420(7) .
C5 C6 1.375(7) .
N11 C15 1.340(4) .
N11 N12 1.371(4) .
N12 C13 1.334(4) .
C13 C14 1.393(5) .
C14 C15 1.364(5) .
N16 C20 1.353(4) .
N16 N17 1.356(3) .
N17 C18 1.336(4) .
C18 C19 1.399(4) .
C19 C20 1.379(5) .
N21 C25 1.344(4) .
N21 N22 1.361(3) .
N22 C23 1.340(4) .
C23 C24 1.382(4) .
C24 C25 1.391(5) .
C26 C27 1.500(4) .
C28 C29 1.505(4) .
P1 F14X 1.516(7) .
P1 F11 1.520(5) .
P1 F13X 1.528(6) .
P1 F14 1.575(6) .
P1 F16 1.588(3) .
P1 F12 1.592(6) .
P1 F15 1.603(3) .
P1 F11X 1.639(6) .
P1 F12X 1.639(5) .
P1 F13 1.680(6) .
O30 C30 1.360(14) 2_655
O30 C30 1.360(14) .
C30 C31 1.43(2) .
C41 C40 1.44(2) .
C40 N40 1.14(2) 2_655
N40 C40 1.14(2) 2_655
