#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:33:28 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178904 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/33/4113327.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_4113327
loop_
_publ_author_name
'Sungho Yoon'
'Stephen J. Lippard'
_publ_section_title
;
 Water-Dependent Reactions of Diiron(II) Carboxylate Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16692
_journal_page_last               16693
_journal_paper_doi               10.1021/ja044489y
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C173 H136 F16 Fe4 O22'
_chemical_formula_weight         3094.22
_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                93.187(3)
_cell_angle_beta                 107.174(3)
_cell_angle_gamma                95.246(3)
_cell_formula_units_Z            1
_cell_length_a                   13.645(2)
_cell_length_b                   16.523(3)
_cell_length_c                   16.777(3)
_cell_measurement_temperature    173(2)
_cell_volume                     3585.1(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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    0.0471
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27472
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    0.490
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.852131
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_description       block
_exptl_crystal_F_000             1598
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     988
_refine_ls_number_reflns         13180
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0621P)²+3.5572P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1251
_reflns_number_gt                10423
_reflns_number_total             13180
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja044489ysi20040911_105831.cif
_cod_data_source_block           3
_cod_original_cell_volume        3585.0(10)
_cod_database_code               4113327
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.52116(3) 0.94547(2) 0.58806(2) 0.02608(10) Uani 1 1 d . . .
Fe2 Fe 0.86089(3) 0.50415(2) 0.90314(2) 0.02744(11) Uani 1 1 d . . .
O28 O 0.60047(14) 0.92605(11) 0.70724(11) 0.0297(4) Uani 1 1 d . . .
O20 O 0.93334(16) 0.40767(12) 0.93327(13) 0.0387(5) Uani 1 1 d . . .
O27 O 0.56510(14) 0.88016(11) 0.50057(11) 0.0277(4) Uani 1 1 d . . .
O23 O 0.90330(15) 0.59737(12) 0.99139(12) 0.0338(4) Uani 1 1 d . . .
O8 O 0.40913(16) 0.84701(13) 0.58324(13) 0.0405(5) Uani 1 1 d . . .
O24 O 0.92450(15) 0.58342(12) 0.81466(12) 0.0340(5) Uani 1 1 d . . .
F6 F 0.24332(14) 1.06442(13) 0.77884(11) 0.0528(5) Uani 1 1 d . . .
O21 O 0.73432(16) 0.44978(13) 0.93302(14) 0.0413(5) Uani 1 1 d . . .
C4 C 0.6452(2) 0.84724(17) 0.39868(16) 0.0293(6) Uani 1 1 d . . .
O26 O 0.63439(16) 1.04578(12) 0.58693(15) 0.0337(5) Uani 1 1 d . . .
O25 O 0.42229(14) 1.02719(11) 0.58925(11) 0.0294(4) Uani 1 1 d . . .
O22 O 0.76755(15) 0.52318(11) 0.78855(12) 0.0336(4) Uani 1 1 d . . .
C8 C 0.8337(2) 0.62239(18) 0.63183(18) 0.0370(7) Uani 1 1 d . . .
C9 C 0.5190(2) 1.06177(19) 0.83694(18) 0.0358(7) Uani 1 1 d . . .
H9 H 0.5790 1.0972 0.8397 0.043 Uiso 1 1 calc R . .
C10 C 0.8000(2) 0.92388(16) 0.88699(16) 0.0281(6) Uani 1 1 d . . .
C11 C 0.59038(19) 0.90414(16) 0.43934(16) 0.0254(6) Uani 1 1 d . . .
C12 C 0.7035(3) 0.71300(19) 0.9217(2) 0.0423(7) Uani 1 1 d . . .
H12 H 0.7497 0.7241 0.9768 0.051 Uiso 1 1 calc R . .
C15 C 0.6730(2) 0.68324(17) 0.77296(19) 0.0351(7) Uani 1 1 d . . .
C16 C 0.5987(3) 0.7093(2) 0.9068(2) 0.0535(9) Uani 1 1 d . . .
C17 C 1.0054(3) 0.6040(2) 0.6135(2) 0.0533(9) Uani 1 1 d . . .
H17 H 1.0167 0.6613 0.6114 0.064 Uiso 1 1 calc R . .
C18 C 0.6725(2) 0.97189(17) 0.76002(17) 0.0275(6) Uani 1 1 d . . .
C19 C 0.7508(2) 0.86787(19) 0.41170(17) 0.0344(7) Uani 1 1 d . . .
F1 F 0.17139(16) 0.67370(13) 0.27847(16) 0.0737(7) Uani 1 1 d . . .
C22 C 0.4823(2) 0.74899(17) 0.33706(17) 0.0347(7) Uani 1 1 d . . .
C23 C 1.0144(2) 0.37385(17) 0.95431(17) 0.0307(6) Uani 1 1 d . . .
C24 C 0.5292(2) 0.98303(17) 0.86087(16) 0.0287(6) Uani 1 1 d . . .
C25 C 0.6325(2) 0.95420(16) 0.89581(16) 0.0287(6) Uani 1 1 d . . .
F3 F 1.1339(2) 0.42643(18) 0.59738(15) 0.0868(8) Uani 1 1 d . . .
C27 C 0.7151(3) 0.7155(2) 0.5650(2) 0.0495(9) Uani 1 1 d . . .
H27 H 0.6884 0.7463 0.5189 0.059 Uiso 1 1 calc R . .
C29 C 0.8254(2) 0.90620(18) 0.97051(17) 0.0341(7) Uani 1 1 d . . .
H29 H 0.8915 0.8898 0.9966 0.041 Uiso 1 1 calc R . .
C30 C 0.9194(2) 0.85127(19) 0.72305(19) 0.0390(7) Uani 1 1 d . . .
H30 H 0.8993 0.8204 0.6702 0.047 Uiso 1 1 calc R . .
C31 C 0.7132(2) 0.67257(17) 0.70008(17) 0.0326(6) Uani 1 1 d . . .
C32 C 0.3044(2) 0.77685(19) 0.28580(18) 0.0395(7) Uani 1 1 d . . .
H32 H 0.2548 0.8132 0.2642 0.047 Uiso 1 1 calc R . .
C33 C 0.3385(2) 1.0376(2) 0.80526(17) 0.0386(7) Uani 1 1 d . . .
F4 F 0.56312(19) 0.72308(15) 0.97361(16) 0.0776(7) Uani 1 1 d . . .
C35 C 0.9804(2) 0.93899(17) 0.87765(19) 0.0338(6) Uani 1 1 d . . .
H35 H 1.0021 0.9684 0.9313 0.041 Uiso 1 1 calc R . .
C36 C 0.4094(2) 0.80214(18) 0.30603(17) 0.0342(7) Uani 1 1 d . . .
H36 H 0.4318 0.8566 0.2986 0.041 Uiso 1 1 calc R . .
C37 C 1.0204(2) 0.88050(19) 0.7616(2) 0.0391(7) Uani 1 1 d . . .
C38 C 0.8322(2) 0.57395(16) 0.77130(16) 0.0286(6) Uani 1 1 d . . .
C39 C 0.7022(2) 0.94846(16) 0.84927(16) 0.0264(6) Uani 1 1 d . . .
C40 C 0.8065(2) 0.9444(2) 0.46171(18) 0.0352(7) Uani 1 1 d . . .
C41 C 0.8761(2) 0.91166(16) 0.84104(17) 0.0281(6) Uani 1 1 d . . .
C42 C 0.8999(3) 0.4867(2) 0.62873(19) 0.0448(8) Uani 1 1 d . . .
H42 H 0.8385 0.4624 0.6376 0.054 Uiso 1 1 calc R . .
C43 C 0.4229(2) 1.0897(2) 0.80917(18) 0.0398(7) Uani 1 1 d . . .
H43 H 0.4164 1.1437 0.7933 0.048 Uiso 1 1 calc R . .
C44 C 0.6748(3) 0.71767(18) 0.63126(19) 0.0419(8) Uani 1 1 d . . .
H44 H 0.6205 0.7501 0.6304 0.050 Uiso 1 1 calc R . .
C45 C 0.6605(2) 0.93535(18) 0.97875(17) 0.0349(7) Uani 1 1 d . . .
H45 H 0.6130 0.9386 1.0100 0.042 Uiso 1 1 calc R . .
C46 C 0.8053(3) 0.8131(2) 0.3814(2) 0.0456(8) Uani 1 1 d . . .
H46 H 0.8771 0.8264 0.3898 0.055 Uiso 1 1 calc R . .
C48 C 0.4402(2) 0.93240(19) 0.85572(18) 0.0355(7) Uani 1 1 d . . .
H48 H 0.4456 0.8785 0.8722 0.043 Uiso 1 1 calc R . .
C49 C 0.7400(2) 0.69998(17) 0.85363(18) 0.0339(6) Uani 1 1 d . . .
H49 H 0.8123 0.7026 0.8624 0.041 Uiso 1 1 calc R . .
C50 C 0.8166(2) 0.9558(2) 0.54615(19) 0.0465(8) Uani 1 1 d . . .
H50 H 0.7889 0.9137 0.5722 0.056 Uiso 1 1 calc R . .
C51 C 0.2740(3) 0.6985(2) 0.2976(2) 0.0492(8) Uani 1 1 d . . .
C52 C 0.5944(2) 0.77347(17) 0.35475(17) 0.0326(6) Uani 1 1 d . . .
C53 C 0.3439(2) 0.9591(2) 0.82699(19) 0.0397(7) Uani 1 1 d . . .
H53 H 0.2830 0.9240 0.8225 0.048 Uiso 1 1 calc R . .
C54 C 0.6531(3) 0.7204(2) 0.32565(19) 0.0432(8) Uani 1 1 d . . .
H54 H 0.6203 0.6699 0.2957 0.052 Uiso 1 1 calc R . .
C57 C 0.7571(2) 0.91196(19) 1.01599(18) 0.0378(7) Uani 1 1 d . . .
H57 H 0.7762 0.8999 1.0729 0.045 Uiso 1 1 calc R . .
C58 C 0.7933(3) 0.66917(19) 0.56515(19) 0.0466(8) Uani 1 1 d . . .
H58 H 0.8206 0.6687 0.5192 0.056 Uiso 1 1 calc R . .
C59 C 0.8470(2) 0.86776(17) 0.76292(18) 0.0329(6) Uani 1 1 d . . .
H59 H 0.7763 0.8488 0.7365 0.040 Uiso 1 1 calc R . .
C62 C 0.7926(2) 0.62429(16) 0.69908(17) 0.0306(6) Uani 1 1 d . . .
C63 C 0.3432(3) 0.6439(2) 0.3277(2) 0.0583(10) Uani 1 1 d . . .
H63 H 0.3199 0.5897 0.3350 0.070 Uiso 1 1 calc R . .
C64 C 0.2916(3) 0.7590(2) 0.6257(3) 0.0621(10) Uani 1 1 d . . .
H64A H 0.2253 0.7654 0.6369 0.075 Uiso 1 1 calc R . .
H64B H 0.3236 0.7143 0.6571 0.075 Uiso 1 1 calc R . .
C65 C 0.4473(3) 0.66956(19) 0.3472(2) 0.0474(8) Uani 1 1 d . . .
H65 H 0.4960 0.6323 0.3680 0.057 Uiso 1 1 calc R . .
C66 C 0.9149(3) 0.57035(19) 0.62623(18) 0.0401(7) Uani 1 1 d . . .
C67 C 0.7569(3) 0.7399(2) 0.3394(2) 0.0515(9) Uani 1 1 d . . .
H67 H 0.7954 0.7026 0.3198 0.062 Uiso 1 1 calc R . .
C72 C 0.3626(3) 0.8372(2) 0.6492(2) 0.0509(9) Uani 1 1 d . . .
H72A H 0.3234 0.8837 0.6545 0.061 Uiso 1 1 calc R . .
H72B H 0.4163 0.8346 0.7033 0.061 Uiso 1 1 calc R . .
C74 C 0.2756(3) 0.7424(2) 0.5327(2) 0.0612(10) Uani 1 1 d . . .
H74A H 0.2636 0.6830 0.5160 0.073 Uiso 1 1 calc R . .
H74B H 0.2161 0.7685 0.4994 0.073 Uiso 1 1 calc R . .
C75 C 0.3734(3) 0.7788(2) 0.5215(2) 0.0494(9) Uani 1 1 d . . .
H75A H 0.4245 0.7388 0.5302 0.059 Uiso 1 1 calc R . .
H75B H 0.3613 0.7969 0.4644 0.059 Uiso 1 1 calc R . .
C76 C 0.9736(3) 0.4380(2) 0.6184(2) 0.0544(9) Uani 1 1 d . . .
H76 H 0.9632 0.3805 0.6198 0.065 Uiso 1 1 calc R . .
C78 C 1.0527(2) 0.92427(18) 0.8376(2) 0.0391(7) Uani 1 1 d . . .
H78 H 1.1234 0.9442 0.8625 0.047 Uiso 1 1 calc R . .
C80 C 0.5302(3) 0.6933(2) 0.8287(3) 0.0590(10) Uani 1 1 d . . .
H80 H 0.4580 0.6913 0.8204 0.071 Uiso 1 1 calc R . .
C81 C 0.5679(3) 0.6801(2) 0.7619(2) 0.0508(9) Uani 1 1 d . . .
H81 H 0.5209 0.6685 0.7072 0.061 Uiso 1 1 calc R . .
C83 C 1.0610(3) 0.4744(3) 0.6064(2) 0.0600(10) Uani 1 1 d . . .
O29 O 0.72006(15) 1.03436(12) 0.74524(12) 0.0366(5) Uani 1 1 d . . .
F5 F 1.09173(15) 0.86412(14) 0.72223(13) 0.0582(5) Uani 1 1 d . . .
C88 C 0.8990(3) 1.0775(2) 0.4717(2) 0.0511(9) Uani 1 1 d . . .
H88 H 0.9281 1.1198 0.4468 0.061 Uiso 1 1 calc R . .
C89 C 0.9040(2) 1.0865(2) 0.5542(2) 0.0549(10) Uani 1 1 d . . .
C90 C 0.8506(2) 1.0055(2) 0.4253(2) 0.0434(8) Uani 1 1 d . . .
H90 H 0.8474 0.9977 0.3681 0.052 Uiso 1 1 calc R . .
C91 C 0.8660(2) 1.0268(3) 0.5933(2) 0.0559(10) Uani 1 1 d . . .
H91 H 0.8733 1.0340 0.6514 0.067 Uiso 1 1 calc R . .
C92 C 1.0790(3) 0.5563(3) 0.6038(2) 0.0628(11) Uani 1 1 d . . .
H92 H 1.1410 0.5799 0.5955 0.075 Uiso 1 1 calc R . .
C93 C 0.5897(3) 0.3535(3) 0.9147(3) 0.0701(12) Uani 1 1 d . . .
H93A H 0.5735 0.3020 0.9381 0.084 Uiso 1 1 calc R . .
H93B H 0.5423 0.3538 0.8572 0.084 Uiso 1 1 calc R . .
C95 C 0.6989(3) 0.3648(2) 0.9160(3) 0.0768(14) Uani 1 1 d . . .
H95A H 0.7411 0.3338 0.9598 0.092 Uiso 1 1 calc R . .
H95B H 0.7052 0.3446 0.8612 0.092 Uiso 1 1 calc R . .
C96 C 0.6541(3) 0.4921(2) 0.9474(3) 0.0715(12) Uani 1 1 d . . .
H96A H 0.6169 0.5174 0.8967 0.086 Uiso 1 1 calc R . .
H96B H 0.6819 0.5350 0.9945 0.086 Uiso 1 1 calc R . .
C97 C 0.5838(4) 0.4255(3) 0.9689(4) 0.0990(18) Uani 1 1 d . . .
H97A H 0.6091 0.4157 1.0289 0.119 Uiso 1 1 calc R . .
H97B H 0.5123 0.4399 0.9559 0.119 Uiso 1 1 calc R . .
F2 F 0.94817(16) 1.15893(16) 0.59893(15) 0.0781(7) Uani 1 1 d . . .
C100 C 1.0139(2) 0.29242(17) 0.90957(17) 0.0332(6) Uani 1 1 d . . .
C101 C 0.8921(2) 0.22349(17) 0.97992(19) 0.0369(7) Uani 1 1 d . . .
C102 C 1.0751(2) 0.28890(19) 0.85536(18) 0.0378(7) Uani 1 1 d . . .
C103 C 1.1377(2) 0.3622(2) 0.84195(18) 0.0387(7) Uani 1 1 d . . .
C104 C 0.9295(2) 0.26733(18) 1.05797(19) 0.0379(7) Uani 1 1 d . . .
H104 H 0.9963 0.2969 1.0735 0.045 Uiso 1 1 calc R . .
C105 C 0.9528(3) 0.15067(19) 0.8723(2) 0.0449(8) Uani 1 1 d . . .
H105 H 0.9107 0.1031 0.8768 0.054 Uiso 1 1 calc R . .
C106 C 0.9525(2) 0.22301(17) 0.91938(18) 0.0363(7) Uani 1 1 d . . .
C107 C 1.0948(3) 0.4341(2) 0.82301(18) 0.0414(7) Uani 1 1 d . . .
H107 H 1.0242 0.4363 0.8191 0.050 Uiso 1 1 calc R . .
C108 C 0.7953(3) 0.17751(19) 0.9608(2) 0.0477(8) Uani 1 1 d . . .
H108 H 0.7689 0.1453 0.9088 0.057 Uiso 1 1 calc R . .
C109 C 1.0127(3) 0.1469(2) 0.8195(2) 0.0504(9) Uani 1 1 d . . .
H109 H 1.0118 0.0969 0.7884 0.060 Uiso 1 1 calc R . .
C112 C 0.7379(3) 0.1779(2) 1.0156(2) 0.0539(9) Uani 1 1 d . . .
H112 H 0.6725 0.1463 1.0020 0.065 Uiso 1 1 calc R . .
C113 C 1.1515(3) 0.5027(2) 0.8097(2) 0.0547(9) Uani 1 1 d . . .
H113 H 1.1214 0.5521 0.7983 0.066 Uiso 1 1 calc R . .
C114 C 1.2516(4) 0.4978(3) 0.8133(3) 0.0662(11) Uani 1 1 d . . .
F7 F 1.3082(2) 0.56421(18) 0.79811(19) 0.1051(10) Uani 1 1 d . . .
C116 C 1.0737(3) 0.2144(2) 0.8113(2) 0.0472(8) Uani 1 1 d . . .
H116 H 1.1155 0.2105 0.7753 0.057 Uiso 1 1 calc R . .
C117 C 1.2411(3) 0.3603(3) 0.8462(2) 0.0554(10) Uani 1 1 d . . .
H117 H 1.2729 0.3120 0.8597 0.066 Uiso 1 1 calc R . .
C118 C 1.2980(3) 0.4287(3) 0.8308(3) 0.0697(12) Uani 1 1 d . . .
H118 H 1.3680 0.4271 0.8325 0.084 Uiso 1 1 calc R . .
F8 F 0.71941(18) 0.22770(14) 1.14415(15) 0.0703(6) Uani 1 1 d . . .
C120 C 0.8727(3) 0.26916(19) 1.1136(2) 0.0436(8) Uani 1 1 d . . .
H120 H 0.8990 0.3000 1.1664 0.052 Uiso 1 1 calc R . .
C121 C 0.7768(3) 0.2251(2) 1.0905(2) 0.0509(9) Uani 1 1 d . . .
H2O H 0.671(3) 1.040(2) 0.554(2) 0.053(11) Uiso 1 1 d . . .
H1O H 0.672(4) 1.043(3) 0.640(3) 0.100(17) Uiso 1 1 d . . .
C1S C 0.5000 0.5000 0.5000 0.129(4) Uani 1 2 d SD . .
C4S C 0.6243(8) 0.4788(5) 0.4155(7) 0.150(3) Uani 1 1 d D . .
C2S C 0.5914(8) 0.5062(7) 0.4823(8) 0.128(9) Uani 0.58(3) 1 d PD A 1
C3S C 0.5335(9) 0.4686(7) 0.4362(8) 0.093(9) Uani 0.42(3) 1 d PD A 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'
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'
F F 0.0171 0.0103 '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
O25 Fe1 O28 109.97(8) . .
O25 Fe1 O27 137.14(7) . .
O28 Fe1 O27 112.87(8) . .
O25 Fe1 O8 92.22(8) . .
O28 Fe1 O8 90.94(8) . .
O27 Fe1 O8 88.52(8) . .
O25 Fe1 O26 88.01(8) . .
O28 Fe1 O26 91.40(8) . .
O27 Fe1 O26 89.56(8) . .
O8 Fe1 O26 177.42(8) . .
O20 Fe2 O23 114.44(9) . .
O20 Fe2 O22 126.60(9) . .
O23 Fe2 O22 118.22(8) . .
O20 Fe2 O21 90.15(8) . .
O23 Fe2 O21 99.02(9) . .
O22 Fe2 O21 89.98(8) . .
C18 O28 Fe1 128.89(17) . .
C23 O20 Fe2 151.2(2) . .
C11 O27 Fe1 129.05(17) . .
C23 O23 Fe2 135.62(19) 2_767 .
C75 O8 C72 109.9(2) . .
C75 O8 Fe1 127.87(18) . .
C72 O8 Fe1 122.05(18) . .
C96 O21 C95 109.0(3) . .
C96 O21 Fe2 124.7(2) . .
C95 O21 Fe2 123.6(2) . .
C52 C4 C19 121.0(3) . .
C52 C4 C11 121.3(2) . .
C19 C4 C11 117.6(3) . .
C11 O25 Fe1 134.31(17) 2_676 .
C38 O22 Fe2 95.70(16) . .
C62 C8 C58 118.5(3) . .
C62 C8 C66 123.0(3) . .
C58 C8 C66 118.5(3) . .
C43 C9 C24 121.3(3) . .
C29 C10 C39 118.7(3) . .
C29 C10 C41 118.1(2) . .
C39 C10 C41 123.2(2) . .
O27 C11 O25 125.9(2) . 2_676
O27 C11 C4 116.7(2) . .
O25 C11 C4 117.3(2) 2_676 .
C16 C12 C49 117.9(3) . .
C81 C15 C49 118.1(3) . .
C81 C15 C31 121.0(3) . .
C49 C15 C31 120.8(3) . .
F4 C16 C80 119.4(3) . .
F4 C16 C12 117.8(3) . .
C80 C16 C12 122.7(3) . .
C92 C17 C66 121.5(4) . .
O29 C18 O28 126.0(3) . .
O29 C18 C39 117.6(2) . .
O28 C18 C39 116.5(2) . .
C46 C19 C4 118.8(3) . .
C46 C19 C40 119.7(3) . .
C4 C19 C40 121.3(3) . .
C36 C22 C65 118.3(3) . .
C36 C22 C52 121.8(3) . .
C65 C22 C52 119.8(3) . .
O20 C23 O23 125.6(3) . 2_767
O20 C23 C100 117.4(3) . .
O23 C23 C100 117.0(2) 2_767 .
C48 C24 C9 118.2(3) . .
C48 C24 C25 120.1(3) . .
C9 C24 C25 121.7(3) . .
C45 C25 C39 119.9(3) . .
C45 C25 C24 117.6(2) . .
C39 C25 C24 122.5(2) . .
C58 C27 C44 120.5(3) . .
C57 C29 C10 121.6(3) . .
C37 C30 C59 118.4(3) . .
C44 C31 C62 118.3(3) . .
C44 C31 C15 118.1(3) . .
C62 C31 C15 123.4(2) . .
C51 C32 C36 118.4(3) . .
C43 C33 F6 118.8(3) . .
C43 C33 C53 123.2(3) . .
F6 C33 C53 118.1(3) . .
C78 C35 C41 121.4(3) . .
C22 C36 C32 121.0(3) . .
C78 C37 C30 122.8(3) . .
C78 C37 F5 118.9(3) . .
C30 C37 F5 118.3(3) . .
O24 C38 O22 120.8(2) . .
O24 C38 C62 121.5(3) . .
O22 C38 C62 117.7(2) . .
C25 C39 C10 119.7(2) . .
C25 C39 C18 119.5(2) . .
C10 C39 C18 120.8(2) . .
C50 C40 C90 118.4(3) . .
C50 C40 C19 120.5(3) . .
C90 C40 C19 121.1(3) . .
C59 C41 C35 117.9(3) . .
C59 C41 C10 121.2(2) . .
C35 C41 C10 120.7(2) . .
C66 C42 C76 120.6(3) . .
C33 C43 C9 118.0(3) . .
C27 C44 C31 120.8(3) . .
C57 C45 C25 120.4(3) . .
C67 C46 C19 120.8(3) . .
C53 C48 C24 121.1(3) . .
C15 C49 C12 121.4(3) . .
C91 C50 C40 121.5(3) . .
F1 C51 C32 118.6(3) . .
F1 C51 C63 118.9(3) . .
C32 C51 C63 122.5(3) . .
C4 C52 C54 117.7(3) . .
C4 C52 C22 123.6(3) . .
C54 C52 C22 118.7(3) . .
C33 C53 C48 118.2(3) . .
C67 C54 C52 121.4(3) . .
C29 C57 C45 119.8(3) . .
C27 C58 C8 121.2(3) . .
C30 C59 C41 121.1(3) . .
C8 C62 C31 120.8(3) . .
C8 C62 C38 120.4(3) . .
C31 C62 C38 118.8(2) . .
C51 C63 C65 118.6(3) . .
C72 C64 C74 103.8(3) . .
C63 C65 C22 121.2(3) . .
C42 C66 C17 118.3(3) . .
C42 C66 C8 120.9(3) . .
C17 C66 C8 120.6(3) . .
C54 C67 C46 120.2(3) . .
O8 C72 C64 106.6(3) . .
C75 C74 C64 103.8(3) . .
O8 C75 C74 105.5(3) . .
C83 C76 C42 118.5(4) . .
C37 C78 C35 118.4(3) . .
C16 C80 C81 118.5(3) . .
C80 C81 C15 121.5(3) . .
C92 C83 C76 122.8(4) . .
C92 C83 F3 118.8(4) . .
C76 C83 F3 118.3(4) . .
C89 C88 C90 118.5(3) . .
C91 C89 C88 122.9(4) . .
C91 C89 F2 118.8(3) . .
C88 C89 F2 118.4(4) . .
C88 C90 C40 120.5(3) . .
C89 C91 C50 118.0(3) . .
C83 C92 C17 118.3(4) . .
C95 C93 C97 101.8(3) . .
O21 C95 C93 108.1(3) . .
O21 C96 C97 103.5(3) . .
C93 C97 C96 103.1(4) . .
C106 C100 C102 121.2(3) . .
C106 C100 C23 121.5(3) . .
C102 C100 C23 117.3(3) . .
C104 C101 C108 117.3(3) . .
C104 C101 C106 122.0(3) . .
C108 C101 C106 120.7(3) . .
C116 C102 C100 118.4(3) . .
C116 C102 C103 119.6(3) . .
C100 C102 C103 122.0(3) . .
C107 C103 C117 117.8(3) . .
C107 C103 C102 121.1(3) . .
C117 C103 C102 121.1(3) . .
C120 C104 C101 122.0(3) . .
C109 C105 C106 121.3(3) . .
C105 C106 C100 117.7(3) . .
C105 C106 C101 119.8(3) . .
C100 C106 C101 122.4(3) . .
C113 C107 C103 122.0(3) . .
C112 C108 C101 121.5(3) . .
C116 C109 C105 120.7(3) . .
C108 C112 C121 118.7(3) . .
C114 C113 C107 118.2(4) . .
C113 C114 C118 122.7(4) . .
C113 C114 F7 119.1(4) . .
C118 C114 F7 118.2(4) . .
C109 C116 C102 120.7(3) . .
C118 C117 C103 120.5(4) . .
C114 C118 C117 118.8(4) . .
C121 C120 C104 118.1(3) . .
F8 C121 C112 119.2(3) . .
F8 C121 C120 118.6(3) . .
C112 C121 C120 122.2(3) . .
C2S C1S C2S 179.998(2) . 2_666
C2S C1S C3S 134.8(6) . 2_666
C2S C1S C3S 45.2(6) 2_666 2_666
C2S C1S C3S 45.2(6) . .
C2S C1S C3S 134.8(6) 2_666 .
C3S C1S C3S 180.0(6) 2_666 .
C3S C4S C2S 44.5(6) . .
C1S C2S C4S 135.2(10) . .
C4S C3S C1S 134.9(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O25 1.9974(18) .
Fe1 O28 2.0320(18) .
Fe1 O27 2.0347(18) .
Fe1 O8 2.109(2) .
Fe1 O26 2.165(2) .
Fe2 O20 1.9639(19) .
Fe2 O23 1.9943(19) .
Fe2 O22 2.0275(19) .
Fe2 O21 2.078(2) .
O28 C18 1.265(3) .
O20 C23 1.251(3) .
O27 C11 1.249(3) .
O23 C23 1.252(3) 2_767
O8 C75 1.433(4) .
O8 C72 1.438(4) .
O24 C38 1.245(3) .
F6 C33 1.367(3) .
O21 C96 1.422(4) .
O21 C95 1.427(4) .
C4 C52 1.398(4) .
C4 C19 1.399(4) .
C4 C11 1.506(4) .
O25 C11 1.263(3) 2_676
O22 C38 1.268(3) .
C8 C62 1.400(4) .
C8 C58 1.401(4) .
C8 C66 1.484(4) .
C9 C43 1.386(4) .
C9 C24 1.390(4) .
C10 C29 1.395(4) .
C10 C39 1.405(4) .
C10 C41 1.486(4) .
C11 O25 1.263(3) 2_676
C12 C16 1.372(5) .
C12 C49 1.387(4) .
C15 C81 1.385(4) .
C15 C49 1.388(4) .
C15 C31 1.489(4) .
C16 F4 1.363(4) .
C16 C80 1.362(5) .
C17 C92 1.372(5) .
C17 C66 1.387(5) .
C18 O29 1.244(3) .
C18 C39 1.514(4) .
C19 C46 1.388(4) .
C19 C40 1.487(4) .
F1 C51 1.359(4) .
C22 C36 1.391(4) .
C22 C65 1.392(4) .
C22 C52 1.482(4) .
C23 O23 1.252(3) 2_767
C23 C100 1.502(4) .
C24 C48 1.388(4) .
C24 C25 1.491(4) .
C25 C45 1.391(4) .
C25 C39 1.403(4) .
F3 C83 1.365(4) .
C27 C58 1.368(5) .
C27 C44 1.378(5) .
C29 C57 1.374(4) .
C30 C37 1.367(4) .
C30 C59 1.384(4) .
C31 C44 1.404(4) .
C31 C62 1.407(4) .
C32 C51 1.366(5) .
C32 C36 1.390(4) .
C33 C43 1.356(4) .
C33 C53 1.368(5) .
C35 C78 1.378(4) .
C35 C41 1.393(4) .
C37 C78 1.361(4) .
C37 F5 1.366(3) .
C38 C62 1.503(4) .
C40 C50 1.382(4) .
C40 C90 1.388(4) .
C41 C59 1.391(4) .
C42 C66 1.383(5) .
C42 C76 1.387(5) .
C45 C57 1.382(4) .
C46 C67 1.370(5) .
C48 C53 1.383(4) .
C50 C91 1.376(5) .
C51 C63 1.373(5) .
C52 C54 1.400(4) .
C54 C67 1.370(5) .
C63 C65 1.380(5) .
C64 C72 1.501(5) .
C64 C74 1.515(5) .
C74 C75 1.481(5) .
C76 C83 1.360(6) .
C80 C81 1.379(5) .
C83 C92 1.358(6) .
C88 C89 1.363(5) .
C88 C90 1.381(5) .
C89 C91 1.361(5) .
C89 F2 1.364(4) .
C93 C95 1.479(5) .
C93 C97 1.481(6) .
C96 C97 1.521(6) .
C100 C106 1.404(4) .
C100 C102 1.407(4) .
C101 C104 1.390(4) .
C101 C108 1.401(4) .
C101 C106 1.485(5) .
C102 C116 1.395(4) .
C102 C103 1.483(5) .
C103 C107 1.384(4) .
C103 C117 1.395(5) .
C104 C120 1.379(4) .
C105 C109 1.373(5) .
C105 C106 1.397(4) .
C107 C113 1.379(5) .
C108 C112 1.373(5) .
C109 C116 1.368(5) .
C112 C121 1.375(5) .
C113 C114 1.360(6) .
C114 C118 1.361(6) .
C114 F7 1.363(5) .
C117 C118 1.391(6) .
F8 C121 1.358(4) .
C120 C121 1.373(5) .
C1S C2S 1.361(10) .
C1S C2S 1.361(10) 2_666
C1S C3S 1.376(11) 2_666
C1S C3S 1.376(11) .
C4S C3S 1.382(11) .
C4S C2S 1.394(11) .
