#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:55:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179269 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/89/4318949.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_4318949
loop_
_publ_author_name
'Athanassios K. Boudalis'
'Nikolia Lalioti'
'Georgios A. Spyroulias'
'Catherine P. Raptopoulou'
'Aris Terzis'
'Azzedine Bousseksou'
'Vassilis Tangoulis'
'Jean-Pierre Tuchagues'
'Spyros P. Perlepes'
_publ_section_title
;
 Novel Rectangular [Fe4(μ4-OHO)(μ-OH)2]7+ versus "Butterfly"
 [Fe4(μ3-O)2]8+ Core Topology in the FeIII/RCO2-/phen Reaction Systems (R
 = Me, Ph; phen = 1,10-Phenanthroline): Preparation and Properties of
 [Fe4(OHO)(OH)2(O2CMe)4(phen)4](ClO4)3, [Fe4O2(O2CPh)7(phen)2](ClO4), and
 [Fe4O2(O2CPh)8(phen)2]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6474
_journal_page_last               6487
_journal_paper_doi               10.1021/ic025795k
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C80 H60 Fe4 N4 O20'
_chemical_formula_weight         1620.72
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_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                 113.21(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.79(1)
_cell_length_b                   22.80(1)
_cell_length_c                   20.74(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11.9
_cell_measurement_theta_min      5.4
_cell_volume                     8166(7)
_computing_cell_refinement
;
Program LEAST (UCLA Crystallographic package, C.E.Strouse 1994)
;
_computing_data_collection
;
Program COLLECT (UCLA Crystallographic package, C.E.Strouse 1994)
;
_computing_data_reduction
;
Program REDUCE (UCLA Crystallographic package, C.E.Strouse 1994)
;
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-93 (sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Crystal Logic Dual Goniometer'
_diffrn_measurement_method       'theta-2theta 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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0718
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6765
_diffrn_reflns_theta_max         24.23
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        -2.9
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   'psi-scan empirical'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      1.29
_exptl_crystal_density_method    'floating method'
_exptl_crystal_description       parallelipiped
_exptl_crystal_F_000             3328
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.161
_refine_ls_goodness_of_fit_obs   1.255
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         6292
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.192
_refine_ls_restrained_S_obs      1.255
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_obs          0.0744
_refine_ls_shift/esd_max         -0.008
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(fo²)+(0.0820p)²+25.7531p] where p=(fo²+2fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2105
_refine_ls_wR_factor_obs         0.1804
_reflns_number_observed          4438
_reflns_number_total             6469
_reflns_observed_criterion       >2sigma(i)
_cod_data_source_file            ic025795k-2_s2_2.cif
_cod_data_source_block           COMPOUND3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_structure_factor_coef' value 'fsqd' changed to 'Fsqd'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_atom_site_thermal_displace_type' value 'uani' changed
to 'Uani' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (53
times).

'_atom_site_thermal_displace_type' value 'uiso' changed to
'Uiso' according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (31
time).

'_atom_site_refinement_flags' value 'r' changed to 'R'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (2
times).

'_atom_site_refinement_flags' value 'p' changed to 'P'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (3 times).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(fo^2^)+(0.0820p)^2^+25.7531p] 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^)+(0.0820p)^2^+25.7531p] where p=(fo^2^+2fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        8166(1)
_cod_database_code               4318949
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y, z'
'x+1/2, y+1/2, z+1/2'
'x+1, -y+1/2, z+1/2'
'-x, -y, -z'
'-x-1/2, y, -z'
'-x+1/2, -y+1/2, -z+1/2'
'-x, 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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
fe1 fe 0.31637(5) 0.35134(4) 0.39577(5) 0.0464(3) Uani 1 d . .
fe2 fe 0.32481(5) 0.39207(4) 0.55913(5) 0.0454(3) Uani 1 d . .
o1 o 0.4152(3) 0.3165(2) 0.4713(3) 0.0578(11) Uani 1 d . .
o2 o 0.4333(2) 0.3750(2) 0.5634(2) 0.0569(11) Uani 1 d . .
o3 o 0.2638(3) 0.2741(2) 0.3894(2) 0.0533(11) Uani 1 d . .
o4 o 0.1737(3) 0.2995(2) 0.4310(2) 0.0565(12) Uani 1 d . .
o5 o 0.2701(3) 0.3790(2) 0.6956(2) 0.0562(11) Uani 1 d . .
o6 o 0.3721(3) 0.3909(2) 0.6659(2) 0.0625(12) Uani 1 d . .
o7 o 0.2834(2) 0.3890(2) 0.4564(2) 0.0447(9) Uani 1 d . .
o8 o 0.3406(3) 0.4791(2) 0.5629(2) 0.0550(11) Uani 1 d . .
n1 n 0.3815(3) 0.4252(2) 0.3838(3) 0.0483(12) Uani 1 d . .
n2 n 0.3711(3) 0.3187(2) 0.3263(3) 0.0513(13) Uani 1 d . .
c1 c 0.3875(4) 0.4769(3) 0.4139(4) 0.053(2) Uani 1 d . .
c2 c 0.4286(4) 0.5230(3) 0.4029(4) 0.063(2) Uani 1 d . .
c3 c 0.4668(5) 0.5161(3) 0.3588(4) 0.065(2) Uani 1 d . .
c4 c 0.4613(4) 0.4608(3) 0.3254(3) 0.058(2) Uani 1 d . .
c5 c 0.5016(5) 0.4474(4) 0.2816(4) 0.067(2) Uani 1 d . .
c6 c 0.5011(4) 0.3942(4) 0.2557(4) 0.069(2) Uani 1 d . .
c7 c 0.4577(4) 0.3472(3) 0.2698(4) 0.060(2) Uani 1 d . .
c8 c 0.4554(5) 0.2891(4) 0.2469(5) 0.072(2) Uani 1 d . .
c9 c 0.4125(5) 0.2491(4) 0.2625(5) 0.073(2) Uani 1 d . .
c10 c 0.3705(4) 0.2648(3) 0.3019(4) 0.065(2) Uani 1 d . .
c11 c 0.4151(4) 0.3596(3) 0.3108(3) 0.0493(15) Uani 1 d . .
c12 c 0.4187(3) 0.4167(3) 0.3401(3) 0.0485(15) Uani 1 d . .
c21 c 0.4497(4) 0.3316(3) 0.5341(4) 0.052(2) Uani 1 d . .
c22 c 0.5179(4) 0.2947(4) 0.5790(5) 0.070(2) Uani 1 d . .
c23 c 0.5400(6) 0.2459(5) 0.5521(7) 0.098(3) Uani 1 d . .
c24 c 0.6005(12) 0.2119(9) 0.5955(19) 0.148(9) Uani 1 d . .
c25 c 0.6397(10) 0.2247(9) 0.6620(15) 0.177(11) Uani 1 d . .
c26 c 0.6203(8) 0.2724(8) 0.6908(9) 0.150(6) Uani 1 d . .
h26 h 0.6478(8) 0.2815(8) 0.7379(9) 0.165(55) Uiso 1 calc R .
c27 c 0.5578(6) 0.3082(6) 0.6486(7) 0.100(3) Uani 1 d . .
c31 c 0.2106(4) 0.2625(3) 0.4110(3) 0.050(2) Uani 1 d . .
c32 c 0.1880(4) 0.1995(3) 0.4120(4) 0.053(2) Uani 1 d . .
c33 c 0.2214(6) 0.1555(4) 0.3888(6) 0.078(3) Uani 1 d . .
c34 c 0.1982(7) 0.0985(4) 0.3886(8) 0.103(4) Uani 1 d . .
c35 c 0.1420(6) 0.0843(4) 0.4106(6) 0.091(3) Uani 1 d . .
c36 c 0.1076(6) 0.1274(4) 0.4339(5) 0.086(3) Uani 1 d . .
c37 c 0.1318(5) 0.1849(3) 0.4351(4) 0.067(2) Uani 1 d . .
c41 c 0.3403(4) 0.3917(3) 0.7086(4) 0.056(2) Uani 1 d . .
c42 c 0.3912(4) 0.4082(3) 0.7825(4) 0.064(2) Uani 1 d . .
c43 c 0.3598(7) 0.4163(6) 0.8314(5) 0.107(4) Uani 1 d . .
c44 c 0.4066(11) 0.4301(8) 0.9003(6) 0.161(7) Uani 1 d . .
c45 c 0.4868(11) 0.4349(8) 0.9195(7) 0.162(7) Uani 1 d . .
c46 c 0.5185(8) 0.4257(6) 0.8713(6) 0.119(4) Uani 1 d . .
c47 c 0.4702(5) 0.4119(4) 0.8025(4) 0.081(2) Uani 1 d . .
o9 o 0.2845(4) 0.5037(2) 0.6340(3) 0.084(2) Uani 1 d . .
c51 c 0.3162(4) 0.5154(3) 0.5944(4) 0.059(2) Uani 1 d . .
c52 c 0.3298(4) 0.5789(3) 0.5826(4) 0.060(2) Uani 1 d . .
c53 c 0.3815(5) 0.5946(4) 0.5532(4) 0.074(2) Uani 1 d . .
c54 c 0.3993(6) 0.6522(4) 0.5487(6) 0.092(3) Uani 1 d . .
c55 c 0.3648(8) 0.6957(4) 0.5705(7) 0.109(4) Uani 1 d . .
c56 c 0.3127(7) 0.6809(4) 0.5996(6) 0.106(3) Uani 1 d . .
c57 c 0.2950(5) 0.6225(4) 0.6051(5) 0.083(2) Uani 1 d . .
h57 h 0.2593(5) 0.6129(4) 0.6242(5) 0.086(27) Uiso 1 calc R .
h1 h 0.3596(32) 0.4834(23) 0.4465(28) 0.038(15) Uiso 1 d . .
h2 h 0.4257(32) 0.5621(26) 0.4253(29) 0.042(15) Uiso 1 d . .
h3 h 0.4771(54) 0.5548(42) 0.3291(48) 0.120(32) Uiso 1 d . .
h5 h 0.5210(52) 0.4739(40) 0.2703(45) 0.092(31) Uiso 1 d . .
h6 h 0.5325(38) 0.3861(27) 0.2306(32) 0.053(18) Uiso 1 d . .
h8 h 0.4773(45) 0.2796(34) 0.2228(39) 0.070(25) Uiso 1 d . .
h9 h 0.4148(45) 0.2155(36) 0.2487(40) 0.076(25) Uiso 1 d . .
h10 h 0.3397(43) 0.2391(32) 0.3262(36) 0.075(22) Uiso 1 d . .
h23 h 0.5160(39) 0.2361(29) 0.5062(34) 0.046(21) Uiso 1 d . .
h24 h 0.6119(90) 0.1960(62) 0.5804(87) 0.118(63) Uiso 1 d . .
h25 h 0.6788(97) 0.1877(76) 0.6725(82) 0.218(67) Uiso 1 d . .
h27 h 0.5440(50) 0.3376(35) 0.6633(43) 0.069(30) Uiso 1 d . .
h33 h 0.2286(41) 0.1579(30) 0.3565(34) 0.044(22) Uiso 1 d . .
h34 h 0.2120(56) 0.0807(42) 0.3664(50) 0.090(35) Uiso 1 d . .
h35 h 0.1260(46) 0.0447(36) 0.4110(39) 0.079(23) Uiso 1 d . .
h36 h 0.0723(78) 0.1200(54) 0.4637(63) 0.167(47) Uiso 1 d . .
h37 h 0.1090(36) 0.2128(28) 0.4485(32) 0.047(18) Uiso 1 d . .
h43 h 0.3048(63) 0.4265(44) 0.8147(52) 0.118(37) Uiso 1 d . .
h44 h 0.3663(70) 0.4338(50) 0.9251(63) 0.148(43) Uiso 1 d . .
h45 h 0.5117(49) 0.4421(35) 0.9614(47) 0.077(25) Uiso 1 d . .
h46 h 0.5690(98) 0.4507(67) 0.8972(79) 0.211(63) Uiso 1 d . .
h47 h 0.4964(38) 0.4045(28) 0.7702(34) 0.056(19) Uiso 1 d . .
h53 h 0.4134(43) 0.5649(32) 0.5396(37) 0.071(22) Uiso 1 d . .
h54 h 0.4124(66) 0.6658(47) 0.5145(56) 0.129(41) Uiso 1 d . .
h55 h 0.3835(57) 0.7442(47) 0.5912(49) 0.127(33) Uiso 1 d . .
h56 h 0.2984(53) 0.7200(44) 0.6243(46) 0.115(31) Uiso 1 d . .
w1 o 0.7292(17) 0.4547(13) 0.2405(14) 0.158(10) Uiso 0.40 d P .
w2 o 0.7618(26) 0.4265(19) 0.2409(22) 0.178(15) Uiso 0.30 d P .
w3 o 0.7774(22) 0.4224(16) 0.1788(21) 0.179(13) Uiso 0.30 d P .
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
_geom_angle_publ_flag
o7 fe1 o3 99.7(2) . . ?
o7 fe1 o5 97.6(2) . 6_656 ?
o3 fe1 o5 91.1(2) . 6_656 ?
o7 fe1 o1 96.1(2) . . ?
o3 fe1 o1 89.1(2) . . ?
o5 fe1 o1 166.1(2) 6_656 . ?
o7 fe1 n1 94.2(2) . . ?
o3 fe1 n1 166.1(2) . . ?
o5 fe1 n1 86.1(2) 6_656 . ?
o1 fe1 n1 90.4(2) . . ?
o7 fe1 n2 169.7(2) . . ?
o3 fe1 n2 90.3(2) . . ?
o5 fe1 n2 84.5(2) 6_656 . ?
o1 fe1 n2 81.6(2) . . ?
n1 fe1 n2 75.9(2) . . ?
o7 fe2 o7 83.0(2) 6_656 . ?
o7 fe2 o8 99.9(2) 6_656 . ?
o7 fe2 o8 93.8(2) . . ?
o7 fe2 o6 99.2(2) 6_656 . ?
o7 fe2 o6 176.4(2) . . ?
o8 fe2 o6 88.7(2) . . ?
o7 fe2 o2 165.5(2) 6_656 . ?
o7 fe2 o2 90.1(2) . . ?
o8 fe2 o2 93.2(2) . . ?
o6 fe2 o2 87.1(2) . . ?
o7 fe2 o4 87.3(2) 6_656 6_656 ?
o7 fe2 o4 93.1(2) . 6_656 ?
o8 fe2 o4 170.6(2) . 6_656 ?
o6 fe2 o4 84.1(2) . 6_656 ?
o2 fe2 o4 80.3(2) . 6_656 ?
o7 fe2 fe2 41.95(12) 6_656 6_656 ?
o7 fe2 fe2 41.15(12) . 6_656 ?
o8 fe2 fe2 96.42(13) . 6_656 ?
o6 fe2 fe2 141.15(14) . 6_656 ?
o2 fe2 fe2 130.70(15) . 6_656 ?
o4 fe2 fe2 93.03(13) 6_656 6_656 ?
c21 o1 fe1 128.9(4) . . ?
c21 o2 fe2 123.9(4) . . ?
c31 o3 fe1 126.5(4) . . ?
c31 o4 fe2 135.2(4) . 6_656 ?
c41 o5 fe1 130.1(4) . 6_656 ?
c41 o6 fe2 130.3(5) . . ?
fe1 o7 fe2 121.6(2) . 6_656 ?
fe1 o7 fe2 132.1(2) . . ?
fe2 o7 fe2 96.9(2) 6_656 . ?
c51 o8 fe2 126.7(4) . . ?
c1 n1 c12 118.2(5) . . ?
c1 n1 fe1 126.3(4) . . ?
c12 n1 fe1 115.5(4) . . ?
c10 n2 c11 117.2(6) . . ?
c10 n2 fe1 128.8(5) . . ?
c11 n2 fe1 113.9(4) . . ?
n1 c1 c2 123.6(7) . . ?
c3 c2 c1 119.9(7) . . ?
c2 c3 c4 117.9(6) . . ?
c12 c4 c3 118.1(6) . . ?
c12 c4 c5 118.7(7) . . ?
c3 c4 c5 123.0(6) . . ?
c6 c5 c4 122.2(8) . . ?
c5 c6 c7 120.8(7) . . ?
c8 c7 c11 116.6(7) . . ?
c8 c7 c6 125.2(7) . . ?
c11 c7 c6 118.2(7) . . ?
c9 c8 c7 120.1(8) . . ?
c8 c9 c10 120.2(8) . . ?
n2 c10 c9 122.8(8) . . ?
n2 c11 c7 123.0(6) . . ?
n2 c11 c12 117.1(5) . . ?
c7 c11 c12 119.8(6) . . ?
n1 c12 c4 122.4(6) . . ?
n1 c12 c11 117.5(6) . . ?
c4 c12 c11 120.1(6) . . ?
o1 c21 o2 126.3(6) . . ?
o1 c21 c22 117.1(7) . . ?
o2 c21 c22 116.7(7) . . ?
c27 c22 c23 118.6(9) . . ?
c27 c22 c21 120.2(9) . . ?
c23 c22 c21 121.1(9) . . ?
c24 c23 c22 119.5(19) . . ?
c25 c24 c23 122.5(25) . . ?
c24 c25 c26 120.2(19) . . ?
c25 c26 c27 119.3(17) . . ?
c22 c27 c26 119.9(14) . . ?
o4 c31 o3 125.9(6) . . ?
o4 c31 c32 116.1(6) . . ?
o3 c31 c32 118.0(6) . . ?
c37 c32 c33 118.2(7) . . ?
c37 c32 c31 120.1(6) . . ?
c33 c32 c31 121.6(7) . . ?
c32 c33 c34 120.4(9) . . ?
c35 c34 c33 121.3(10) . . ?
c34 c35 c36 119.4(9) . . ?
c35 c36 c37 119.4(9) . . ?
c32 c37 c36 121.3(8) . . ?
o6 c41 o5 126.3(6) . . ?
o6 c41 c42 116.0(7) . . ?
o5 c41 c42 117.7(6) . . ?
c43 c42 c47 119.6(8) . . ?
c43 c42 c41 120.2(8) . . ?
c47 c42 c41 120.1(7) . . ?
c42 c43 c44 120.6(12) . . ?
c43 c44 c45 119.0(13) . . ?
c46 c45 c44 120.7(12) . . ?
c45 c46 c47 119.2(12) . . ?
c42 c47 c46 120.9(10) . . ?
o9 c51 o8 125.8(6) . . ?
o9 c51 c52 118.6(7) . . ?
o8 c51 c52 115.6(6) . . ?
c57 c52 c53 118.5(7) . . ?
c57 c52 c51 120.5(7) . . ?
c53 c52 c51 120.9(7) . . ?
c54 c53 c52 120.7(9) . . ?
c55 c54 c53 121.2(10) . . ?
c54 c55 c56 118.7(9) . . ?
c55 c56 c57 120.4(9) . . ?
c52 c57 c56 120.4(9) . . ?
w1 w2 w3 115.2(49) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
fe1 o7 1.821(4) . ?
fe1 o3 1.998(4) . ?
fe1 o5 2.051(5) 6_656 ?
fe1 o1 2.059(5) . ?
fe1 n1 2.152(5) . ?
fe1 n2 2.203(5) . ?
fe2 o7 1.931(4) 6_656 ?
fe2 o7 1.961(4) . ?
fe2 o8 2.004(4) . ?
fe2 o6 2.036(5) . ?
fe2 o2 2.042(5) . ?
fe2 o4 2.120(4) 6_656 ?
fe2 fe2 2.913(2) 6_656 ?
o1 c21 1.252(8) . ?
o2 c21 1.263(8) . ?
o3 c31 1.273(7) . ?
o4 c31 1.260(7) . ?
o4 fe2 2.120(4) 6_656 ?
o5 c41 1.271(8) . ?
o5 fe1 2.051(5) 6_656 ?
o6 c41 1.249(8) . ?
o7 fe2 1.931(4) 6_656 ?
o8 c51 1.248(8) . ?
n1 c1 1.318(8) . ?
n1 c12 1.361(8) . ?
n2 c10 1.328(8) . ?
n2 c11 1.365(8) . ?
c1 c2 1.377(9) . ?
c2 c3 1.376(10) . ?
c3 c4 1.424(10) . ?
c4 c12 1.391(9) . ?
c4 c5 1.425(10) . ?
c5 c6 1.326(11) . ?
c6 c7 1.444(10) . ?
c7 c8 1.402(11) . ?
c7 c11 1.407(9) . ?
c8 c9 1.339(12) . ?
c9 c10 1.388(11) . ?
c11 c12 1.427(9) . ?
c21 c22 1.509(10) . ?
c22 c27 1.373(14) . ?
c22 c23 1.380(13) . ?
c23 c24 1.38(2) . ?
c24 c25 1.31(3) . ?
c25 c26 1.36(3) . ?
c26 c27 1.41(2) . ?
c31 c32 1.503(8) . ?
c32 c37 1.361(10) . ?
c32 c33 1.366(11) . ?
c33 c34 1.371(12) . ?
c34 c35 1.344(14) . ?
c35 c36 1.366(13) . ?
c36 c37 1.385(11) . ?
c41 c42 1.499(10) . ?
c42 c43 1.373(12) . ?
c42 c47 1.378(11) . ?
c43 c44 1.387(15) . ?
c44 c45 1.40(2) . ?
c45 c46 1.37(2) . ?
c46 c47 1.392(13) . ?
o9 c51 1.220(8) . ?
c51 c52 1.507(9) . ?
c52 c57 1.368(10) . ?
c52 c53 1.383(11) . ?
c53 c54 1.368(11) . ?
c54 c55 1.356(15) . ?
c55 c56 1.379(15) . ?
c56 c57 1.388(13) . ?
w1 w2 0.89(4) . ?
w2 w3 1.43(5) . ?
