#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:55:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179496 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/93/4339329.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_4339329
loop_
_publ_author_name
'Reisner, Erwin'
'Telser, Joshua'
'Lippard, Stephen J.'
_publ_section_title
;
 A planar carboxylate-rich tetraironII complex and its conversion to
 linear triironII and paddlewheel diironII complexes.
;
_journal_issue                   25
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10754
_journal_page_last               10770
_journal_paper_doi               10.1021/ic701663j
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C86 H74 Fe3 O16'
_chemical_formula_sum            'C86 H74 Fe3 O16'
_chemical_formula_weight         1530.98
_chemical_name_common            '[Fe3(O2Cbiph)6(dme)2]'
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.55(2)
_cell_angle_beta                 115.45(2)
_cell_angle_gamma                90.96(3)
_cell_formula_units_Z            1
_cell_length_a                   12.222(13)
_cell_length_b                   12.345(9)
_cell_length_c                   13.650(11)
_cell_measurement_reflns_used    5608
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.36
_cell_volume                     1782(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      110(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30602
_diffrn_reflns_theta_full        27.91
_diffrn_reflns_theta_max         27.91
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_T_max  0.9670
_exptl_absorpt_correction_T_min  0.8232
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         8407
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0420P)²+0.6766P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.0964
_reflns_number_gt                7061
_reflns_number_total             8407
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701663j-file003.cif
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4339329
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Fe1 Fe 0.23851(2) 0.01999(2) 0.41397(2) 0.01357(7) Uani 1 1 d .
Fe2 Fe 0.0000 0.0000 0.5000 0.01210(9) Uani 1 2 d S
O1 O 0.13648(12) 0.11363(10) 0.50131(11) 0.0163(3) Uani 1 1 d .
O2 O 0.33693(12) 0.14264(11) 0.58146(11) 0.0183(3) Uani 1 1 d .
O3 O -0.04312(12) -0.08422(11) 0.32956(11) 0.0174(3) Uani 1 1 d .
O4 O 0.08876(12) -0.03672(11) 0.26710(11) 0.0174(3) Uani 1 1 d .
O5 O 0.12752(12) -0.11084(11) 0.55791(11) 0.0190(3) Uani 1 1 d .
O6 O 0.25550(12) -0.11584(11) 0.47840(11) 0.0183(3) Uani 1 1 d .
O7 O 0.30355(12) 0.15973(11) 0.36299(12) 0.0210(3) Uani 1 1 d .
O8 O 0.37786(12) -0.03953(11) 0.36864(11) 0.0183(3) Uani 1 1 d .
C1 C 0.2816(2) 0.27357(17) 0.3984(2) 0.0322(5) Uani 1 1 d .
H1A H 0.3337 0.3059 0.4798 0.048 Uiso 1 1 calc R
H1B H 0.1954 0.2733 0.3826 0.048 Uiso 1 1 calc R
H1C H 0.3007 0.3191 0.3569 0.048 Uiso 1 1 calc R
C2 C 0.43043(18) 0.15386(17) 0.39247(18) 0.0241(4) Uani 1 1 d .
H2A H 0.4790 0.1723 0.4757 0.029 Uiso 1 1 calc R
H2B H 0.4622 0.2082 0.3652 0.029 Uiso 1 1 calc R
C3 C 0.43877(19) 0.03515(18) 0.33676(18) 0.0227(4) Uani 1 1 d .
H3A H 0.3991 0.0202 0.2534 0.027 Uiso 1 1 calc R
H3B H 0.5256 0.0237 0.3619 0.027 Uiso 1 1 calc R
C4 C 0.3560(2) -0.15479(17) 0.29969(18) 0.0250(4) Uani 1 1 d .
H4A H 0.3006 -0.1599 0.2208 0.037 Uiso 1 1 calc R
H4B H 0.3187 -0.2040 0.3268 0.037 Uiso 1 1 calc R
H4C H 0.4338 -0.1788 0.3047 0.037 Uiso 1 1 calc R
C21 C 0.23787(17) 0.16912(15) 0.58047(16) 0.0162(4) Uani 1 1 d .
C22 C 0.23528(18) 0.27468(15) 0.66327(17) 0.0197(4) Uani 1 1 d .
C23 C 0.1411(2) 0.33698(17) 0.6199(2) 0.0267(5) Uani 1 1 d .
H23A H 0.0779 0.3074 0.5448 0.032 Uiso 1 1 calc R
C24 C 0.1392(2) 0.44269(18) 0.6864(2) 0.0346(6) Uani 1 1 d .
H24A H 0.0753 0.4854 0.6563 0.042 Uiso 1 1 calc R
C25 C 0.2301(2) 0.48490(18) 0.7954(2) 0.0374(6) Uani 1 1 d .
H25A H 0.2296 0.5573 0.8404 0.045 Uiso 1 1 calc R
C26 C 0.3220(2) 0.42213(18) 0.8396(2) 0.0326(5) Uani 1 1 d .
H26A H 0.3835 0.4519 0.9154 0.039 Uiso 1 1 calc R
C27 C 0.32689(19) 0.31544(17) 0.77541(18) 0.0233(4) Uani 1 1 d .
C28 C 0.4193(2) 0.24713(19) 0.83254(17) 0.0260(5) Uani 1 1 d .
C29 C 0.3842(2) 0.13592(18) 0.82442(17) 0.0250(4) Uani 1 1 d .
H29A H 0.3020 0.1013 0.7756 0.030 Uiso 1 1 calc R
C30 C 0.4674(2) 0.0751(2) 0.88646(19) 0.0352(6) Uani 1 1 d .
H30A H 0.4415 -0.0001 0.8810 0.042 Uiso 1 1 calc R
C31 C 0.5875(2) 0.1233(3) 0.9561(2) 0.0427(7) Uani 1 1 d .
H31A H 0.6443 0.0815 0.9990 0.051 Uiso 1 1 calc R
C32 C 0.6250(2) 0.2315(3) 0.9635(2) 0.0447(7) Uani 1 1 d .
H32A H 0.7083 0.2639 1.0100 0.054 Uiso 1 1 calc R
C33 C 0.5416(2) 0.2947(2) 0.90317(19) 0.0351(6) Uani 1 1 d .
H33A H 0.5680 0.3703 0.9102 0.042 Uiso 1 1 calc R
C41 C -0.01520(17) -0.07538(15) 0.25370(15) 0.0150(4) Uani 1 1 d .
C42 C -0.11271(17) -0.11921(16) 0.13356(16) 0.0171(4) Uani 1 1 d .
C43 C -0.16727(18) -0.23088(17) 0.09822(17) 0.0215(4) Uani 1 1 d .
H43A H -0.1464 -0.2732 0.1515 0.026 Uiso 1 1 calc R
C44 C -0.2511(2) -0.28124(19) -0.01276(19) 0.0306(5) Uani 1 1 d .
H44A H -0.2875 -0.3576 -0.0358 0.037 Uiso 1 1 calc R
C45 C -0.2816(2) -0.2195(2) -0.09004(19) 0.0362(6) Uani 1 1 d .
H45A H -0.3376 -0.2539 -0.1671 0.043 Uiso 1 1 calc R
C46 C -0.2305(2) -0.1075(2) -0.05493(18) 0.0318(5) Uani 1 1 d .
H46A H -0.2531 -0.0658 -0.1088 0.038 Uiso 1 1 calc R
C47 C -0.14670(18) -0.05383(17) 0.05711(16) 0.0205(4) Uani 1 1 d .
C48 C -0.10096(19) 0.06909(18) 0.09265(18) 0.0228(4) Uani 1 1 d .
C49 C -0.0754(2) 0.1182(2) 0.0215(2) 0.0302(5) Uani 1 1 d .
H49A H -0.0855 0.0723 -0.0498 0.036 Uiso 1 1 calc R
C50 C -0.0357(2) 0.2328(2) 0.0539(2) 0.0371(6) Uani 1 1 d .
H50A H -0.0173 0.2645 0.0052 0.044 Uiso 1 1 calc R
C51 C -0.0226(2) 0.3017(2) 0.1564(2) 0.0380(6) Uani 1 1 d .
H51A H 0.0052 0.3804 0.1784 0.046 Uiso 1 1 calc R
C52 C -0.0503(2) 0.25496(19) 0.2268(2) 0.0308(5) Uani 1 1 d .
H52A H -0.0431 0.3019 0.2967 0.037 Uiso 1 1 calc R
C53 C -0.08845(19) 0.13969(17) 0.19537(18) 0.0230(4) Uani 1 1 d .
H53A H -0.1063 0.1084 0.2446 0.028 Uiso 1 1 calc R
C61 C 0.21018(17) -0.14984(15) 0.53394(15) 0.0158(4) Uani 1 1 d .
C62 C 0.26685(17) -0.24447(16) 0.58189(17) 0.0173(4) Uani 1 1 d .
C63 C 0.30778(19) -0.22646(17) 0.69730(18) 0.0226(4) Uani 1 1 d .
H63A H 0.2904 -0.1611 0.7393 0.027 Uiso 1 1 calc R
C64 C 0.3732(2) -0.30093(19) 0.75307(19) 0.0284(5) Uani 1 1 d .
H64A H 0.4027 -0.2857 0.8326 0.034 Uiso 1 1 calc R
C65 C 0.3951(2) -0.39821(19) 0.6909(2) 0.0314(5) Uani 1 1 d .
H65A H 0.4391 -0.4505 0.7278 0.038 Uiso 1 1 calc R
C66 C 0.3531(2) -0.41892(17) 0.5762(2) 0.0263(5) Uani 1 1 d .
H66A H 0.3672 -0.4867 0.5347 0.032 Uiso 1 1 calc R
C67 C 0.28984(18) -0.34306(16) 0.51817(17) 0.0197(4) Uani 1 1 d .
C68 C 0.25120(19) -0.37163(16) 0.39498(18) 0.0211(4) Uani 1 1 d .
C69 C 0.3290(2) -0.42113(17) 0.35101(19) 0.0269(5) Uani 1 1 d .
H69A H 0.4071 -0.4339 0.4012 0.032 Uiso 1 1 calc R
C70 C 0.2943(2) -0.45176(19) 0.2360(2) 0.0335(5) Uani 1 1 d .
H70A H 0.3486 -0.4851 0.2082 0.040 Uiso 1 1 calc R
C71 C 0.1807(2) -0.43411(19) 0.1610(2) 0.0331(5) Uani 1 1 d .
H71A H 0.1567 -0.4552 0.0819 0.040 Uiso 1 1 calc R
C72 C 0.1026(2) -0.38507(18) 0.20325(19) 0.0298(5) Uani 1 1 d .
H72A H 0.0246 -0.3725 0.1526 0.036 Uiso 1 1 calc R
C73 C 0.13709(19) -0.35430(17) 0.31818(18) 0.0241(4) Uani 1 1 d .
H73A H 0.0824 -0.3208 0.3455 0.029 Uiso 1 1 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 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'
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
O4 Fe1 O6 101.82(7) . .
O4 Fe1 O8 101.75(9) . .
O6 Fe1 O8 84.69(6) . .
O4 Fe1 O2 150.27(6) . .
O6 Fe1 O2 93.56(8) . .
O8 Fe1 O2 104.92(8) . .
O4 Fe1 O1 93.12(9) . .
O6 Fe1 O1 97.24(7) . .
O8 Fe1 O1 164.31(5) . .
O2 Fe1 O1 59.48(8) . .
O4 Fe1 O7 94.10(8) . .
O6 Fe1 O7 155.56(6) . .
O8 Fe1 O7 73.90(7) . .
O2 Fe1 O7 81.01(8) . .
O1 Fe1 O7 100.31(7) . .
O5 Fe2 O5 180.00(8) 2_556 .
O5 Fe2 O3 88.99(7) 2_556 .
O5 Fe2 O3 91.01(7) . .
O5 Fe2 O3 91.01(7) 2_556 2_556
O5 Fe2 O3 88.99(7) . 2_556
O3 Fe2 O3 180.0 . 2_556
O5 Fe2 O1 91.95(9) 2_556 2_556
O5 Fe2 O1 88.05(9) . 2_556
O3 Fe2 O1 91.99(6) . 2_556
O3 Fe2 O1 88.01(6) 2_556 2_556
O5 Fe2 O1 88.05(9) 2_556 .
O5 Fe2 O1 91.95(9) . .
O3 Fe2 O1 88.01(6) . .
O3 Fe2 O1 91.99(6) 2_556 .
O1 Fe2 O1 180.0 2_556 .
C21 O1 Fe2 131.92(13) . .
C21 O1 Fe1 89.00(13) . .
Fe2 O1 Fe1 110.93(8) . .
C21 O2 Fe1 90.94(12) . .
C41 O3 Fe2 139.88(13) . .
C41 O4 Fe1 126.04(13) . .
C61 O5 Fe2 134.61(13) . .
C61 O6 Fe1 134.18(12) . .
C2 O7 C1 111.92(16) . .
C2 O7 Fe1 106.53(12) . .
C1 O7 Fe1 120.60(13) . .
C3 O8 C4 111.77(16) . .
C3 O8 Fe1 117.77(13) . .
C4 O8 Fe1 117.77(12) . .
O7 C1 H1A 109.5 . .
O7 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
O7 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
O7 C2 C3 106.76(16) . .
O7 C2 H2A 110.4 . .
C3 C2 H2A 110.4 . .
O7 C2 H2B 110.4 . .
C3 C2 H2B 110.4 . .
H2A C2 H2B 108.6 . .
O8 C3 C2 107.60(17) . .
O8 C3 H3A 110.2 . .
C2 C3 H3A 110.2 . .
O8 C3 H3B 110.2 . .
C2 C3 H3B 110.2 . .
H3A C3 H3B 108.5 . .
O8 C4 H4A 109.5 . .
O8 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
O8 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
O2 C21 O1 120.09(18) . .
O2 C21 C22 121.06(17) . .
O1 C21 C22 118.42(18) . .
C23 C22 C27 120.47(19) . .
C23 C22 C21 116.06(19) . .
C27 C22 C21 123.25(19) . .
C22 C23 C24 120.3(2) . .
C22 C23 H23A 119.9 . .
C24 C23 H23A 119.9 . .
C25 C24 C23 119.9(2) . .
C25 C24 H24A 120.1 . .
C23 C24 H24A 120.1 . .
C24 C25 C26 120.0(2) . .
C24 C25 H25A 120.0 . .
C26 C25 H25A 120.0 . .
C25 C26 C27 121.8(2) . .
C25 C26 H26A 119.1 . .
C27 C26 H26A 119.1 . .
C22 C27 C26 117.6(2) . .
C22 C27 C28 123.44(18) . .
C26 C27 C28 118.6(2) . .
C29 C28 C33 118.1(2) . .
C29 C28 C27 120.5(2) . .
C33 C28 C27 121.2(2) . .
C30 C29 C28 121.0(2) . .
C30 C29 H29A 119.5 . .
C28 C29 H29A 119.5 . .
C31 C30 C29 120.2(3) . .
C31 C30 H30A 119.9 . .
C29 C30 H30A 119.9 . .
C32 C31 C30 119.9(3) . .
C32 C31 H31A 120.1 . .
C30 C31 H31A 120.1 . .
C31 C32 C33 120.5(2) . .
C31 C32 H32A 119.7 . .
C33 C32 H32A 119.7 . .
C32 C33 C28 120.2(3) . .
C32 C33 H33A 119.9 . .
C28 C33 H33A 119.9 . .
O3 C41 O4 126.76(17) . .
O3 C41 C42 117.01(18) . .
O4 C41 C42 116.18(17) . .
C43 C42 C47 120.12(19) . .
C43 C42 C41 116.98(18) . .
C47 C42 C41 122.87(18) . .
C44 C43 C42 121.2(2) . .
C44 C43 H43A 119.4 . .
C42 C43 H43A 119.4 . .
C43 C44 C45 119.3(2) . .
C43 C44 H44A 120.3 . .
C45 C44 H44A 120.3 . .
C44 C45 C46 119.8(2) . .
C44 C45 H45A 120.1 . .
C46 C45 H45A 120.1 . .
C45 C46 C47 122.1(2) . .
C45 C46 H46A 118.9 . .
C47 C46 H46A 118.9 . .
C46 C47 C42 117.3(2) . .
C46 C47 C48 120.10(19) . .
C42 C47 C48 122.54(18) . .
C53 C48 C49 118.0(2) . .
C53 C48 C47 120.88(18) . .
C49 C48 C47 121.0(2) . .
C50 C49 C48 120.7(2) . .
C50 C49 H49A 119.6 . .
C48 C49 H49A 119.6 . .
C49 C50 C51 120.7(2) . .
C49 C50 H50A 119.6 . .
C51 C50 H50A 119.6 . .
C50 C51 C52 119.3(2) . .
C50 C51 H51A 120.3 . .
C52 C51 H51A 120.3 . .
C51 C52 C53 120.2(2) . .
C51 C52 H52A 119.9 . .
C53 C52 H52A 119.9 . .
C52 C53 C48 121.0(2) . .
C52 C53 H53A 119.5 . .
C48 C53 H53A 119.5 . .
O6 C61 O5 127.21(18) . .
O6 C61 C62 115.55(17) . .
O5 C61 C62 117.16(17) . .
C63 C62 C67 119.39(18) . .
C63 C62 C61 116.61(17) . .
C67 C62 C61 123.73(18) . .
C64 C63 C62 121.9(2) . .
C64 C63 H63A 119.0 . .
C62 C63 H63A 119.0 . .
C63 C64 C65 118.9(2) . .
C63 C64 H64A 120.5 . .
C65 C64 H64A 120.5 . .
C66 C65 C64 120.1(2) . .
C66 C65 H65A 120.0 . .
C64 C65 H65A 120.0 . .
C65 C66 C67 122.1(2) . .
C65 C66 H66A 118.9 . .
C67 C66 H66A 118.9 . .
C66 C67 C62 117.5(2) . .
C66 C67 C68 117.99(18) . .
C62 C67 C68 124.49(18) . .
C73 C68 C69 117.5(2) . .
C73 C68 C67 122.65(19) . .
C69 C68 C67 119.81(19) . .
C70 C69 C68 121.3(2) . .
C70 C69 H69A 119.4 . .
C68 C69 H69A 119.4 . .
C69 C70 C71 120.5(2) . .
C69 C70 H70A 119.8 . .
C71 C70 H70A 119.8 . .
C70 C71 C72 118.9(2) . .
C70 C71 H71A 120.5 . .
C72 C71 H71A 120.5 . .
C73 C72 C71 120.7(2) . .
C73 C72 H72A 119.7 . .
C71 C72 H72A 119.7 . .
C72 C73 C68 121.1(2) . .
C72 C73 H73A 119.5 . .
C68 C73 H73A 119.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O4 1.989(2) .
Fe1 O6 2.0552(18) .
Fe1 O8 2.131(2) .
Fe1 O2 2.192(2) .
Fe1 O1 2.2238(19) .
Fe1 O7 2.2637(18) .
Fe2 O5 2.1171(19) 2_556
Fe2 O5 2.1171(19) .
Fe2 O3 2.118(2) .
Fe2 O3 2.118(2) 2_556
Fe2 O1 2.153(2) 2_556
Fe2 O1 2.153(2) .
O1 C21 1.273(2) .
O2 C21 1.255(3) .
O3 C41 1.249(2) .
O4 C41 1.269(3) .
O5 C61 1.257(2) .
O6 C61 1.253(2) .
O7 C2 1.433(3) .
O7 C1 1.436(3) .
O8 C3 1.432(2) .
O8 C4 1.442(2) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.499(3) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C21 C22 1.506(3) .
C22 C23 1.393(3) .
C22 C27 1.404(3) .
C23 C24 1.397(3) .
C23 H23A 0.9500 .
C24 C25 1.375(4) .
C24 H24A 0.9500 .
C25 C26 1.381(4) .
C25 H25A 0.9500 .
C26 C27 1.405(3) .
C26 H26A 0.9500 .
C27 C28 1.483(3) .
C28 C29 1.394(3) .
C28 C33 1.398(3) .
C29 C30 1.386(3) .
C29 H29A 0.9500 .
C30 C31 1.379(4) .
C30 H30A 0.9500 .
C31 C32 1.370(4) .
C31 H31A 0.9500 .
C32 C33 1.398(4) .
C32 H32A 0.9500 .
C33 H33A 0.9500 .
C41 C42 1.502(3) .
C42 C43 1.392(3) .
C42 C47 1.405(3) .
C43 C44 1.379(3) .
C43 H43A 0.9500 .
C44 C45 1.381(4) .
C44 H44A 0.9500 .
C45 C46 1.383(4) .
C45 H45A 0.9500 .
C46 C47 1.396(3) .
C46 H46A 0.9500 .
C47 C48 1.490(3) .
C48 C53 1.395(3) .
C48 C49 1.399(3) .
C49 C50 1.381(4) .
C49 H49A 0.9500 .
C50 C51 1.383(4) .
C50 H50A 0.9500 .
C51 C52 1.386(3) .
C51 H51A 0.9500 .
C52 C53 1.388(3) .
C52 H52A 0.9500 .
C53 H53A 0.9500 .
C61 C62 1.515(3) .
C62 C63 1.387(3) .
C62 C67 1.416(3) .
C63 C64 1.385(3) .
C63 H63A 0.9500 .
C64 C65 1.388(3) .
C64 H64A 0.9500 .
C65 C66 1.374(3) .
C65 H65A 0.9500 .
C66 C67 1.404(3) .
C66 H66A 0.9500 .
C67 C68 1.480(3) .
C68 C73 1.399(3) .
C68 C69 1.401(3) .
C69 C70 1.382(3) .
C69 H69A 0.9500 .
C70 C71 1.387(3) .
C70 H70A 0.9500 .
C71 C72 1.388(3) .
C71 H71A 0.9500 .
C72 C73 1.382(3) .
C72 H72A 0.9500 .
C73 H73A 0.9500 .
