#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:28:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179379 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/76/4327613.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_4327613
loop_
_publ_author_name
'Remle Çelenligil-Çetin'
'Richard J. Staples'
'Pericles Stavropoulos'
_publ_section_title
;
 Synthesis, Characterization, and Reactivity of Ferrous and Ferric
 Oxo/Peroxo Pivalate Complexes in Relation to Gif-Type Oxygenation of
 Substrates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5838
_journal_page_last               5846
_journal_paper_doi               10.1021/ic000261+
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C70 H128 Fe6 O32'
_chemical_formula_weight         1816.82
_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                112.605(8)
_cell_angle_beta                 111.824(9)
_cell_angle_gamma                90.78(1)
_cell_formula_units_Z            1
_cell_length_a                   13.039(3)
_cell_length_b                   13.667(3)
_cell_length_c                   15.403(3)
_cell_measurement_reflns_used    210
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      20.80
_cell_measurement_theta_min      2.99
_cell_volume                     2312.8(9)
_computing_cell_refinement       'SMART (Bruker, V4.050, 1995)'
_computing_data_collection       'ASTRO (Bruker, V4.050, 1995)'
_computing_data_reduction        'SAINT (Bruker, V5.A06, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998, ver 5.10)'
_computing_publication_material  'CIFTAB (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.792
_diffrn_measured_fraction_theta_max 0.792
_diffrn_measurement_method       'ω, 0.3 deg'
_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  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10959
_diffrn_reflns_theta_full        27.72
_diffrn_reflns_theta_max         27.72
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.989
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.937
_refine_diff_density_min         -1.153
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8606
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0723
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1375P)²+8.2681P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2016
_refine_ls_wR_factor_ref         0.2556
_reflns_number_gt                6246
_reflns_number_total             8606
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0002612B_3.cif
_cod_data_source_block           compound_4
_cod_original_cell_volume        2312.9(8)
_cod_database_code               4327613
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 0.31604(8) 0.01428(6) 0.39133(6) 0.0391(3) Uani 1 1 d .
Fe2 Fe 0.56301(8) 0.19088(6) 0.61366(6) 0.0387(3) Uani 1 1 d .
Fe3 Fe 0.27888(8) -0.18125(6) 0.16729(7) 0.0418(3) Uani 1 1 d .
O1 O 0.4746(4) 0.0469(3) 0.5008(3) 0.0445(10) Uani 1 1 d .
O2 O 0.3420(4) -0.1205(3) 0.3107(3) 0.0392(9) Uani 1 1 d .
O3 O 0.2937(4) 0.1601(3) 0.4691(3) 0.0475(10) Uani 1 1 d .
O4 O 0.4598(5) 0.2656(3) 0.5375(4) 0.0515(12) Uani 1 1 d .
O5 O 0.2487(4) -0.0553(3) 0.4559(4) 0.0496(11) Uani 1 1 d .
O6 O 0.6716(5) 0.2003(4) 0.5511(4) 0.0545(12) Uani 1 1 d .
O7 O 0.1566(4) -0.0027(4) 0.2900(4) 0.0586(12) Uani 1 1 d .
O8 O 0.1260(4) -0.1461(4) 0.1428(4) 0.0555(12) Uani 1 1 d .
O9 O 0.3718(4) 0.0841(3) 0.3155(3) 0.0471(11) Uani 1 1 d .
O10 O 0.3298(4) -0.0436(3) 0.1574(3) 0.0461(10) Uani 1 1 d .
O11 O 0.4621(4) 0.2039(4) 0.6897(3) 0.0531(12) Uani 1 1 d .
O12 O 0.4208(4) -0.2265(4) 0.1526(4) 0.0532(12) Uani 1 1 d .
O13 O 0.6416(5) 0.3429(3) 0.7209(4) 0.0560(12) Uani 1 1 d .
O14 O 0.2245(4) -0.3285(3) 0.1454(4) 0.0561(12) Uani 1 1 d .
O15 O 0.2115(5) -0.2528(4) 0.0014(4) 0.0608(13) Uani 1 1 d .
O16 O 0.2997(7) -0.1516(5) -0.0380(5) 0.090(2) Uani 1 1 d .
H16A H 0.3160 -0.1091 0.0227 0.135 Uiso 1 1 calc R
C1 C 0.3552(7) 0.2502(5) 0.5025(5) 0.0494(16) Uani 1 1 d U
C2 C 0.2937(8) 0.3440(6) 0.4944(7) 0.066(2) Uani 1 1 d U
C3 C 0.1986(13) 0.3452(11) 0.5308(13) 0.134(5) Uani 1 1 d U
H3A H 0.1601 0.4042 0.5256 0.200 Uiso 1 1 calc R
H3B H 0.2299 0.3545 0.6019 0.200 Uiso 1 1 calc R
H3C H 0.1457 0.2775 0.4880 0.200 Uiso 1 1 calc R
C4 C 0.2391(16) 0.3209(13) 0.3827(11) 0.160(7) Uani 1 1 d U
H4A H 0.2964 0.3195 0.3564 0.240 Uiso 1 1 calc R
H4B H 0.1965 0.3767 0.3742 0.240 Uiso 1 1 calc R
H4C H 0.1890 0.2515 0.3449 0.240 Uiso 1 1 calc R
C5 C 0.3736(13) 0.4454(8) 0.5560(17) 0.222(12) Uani 1 1 d U
H5A H 0.4324 0.4431 0.5313 0.333 Uiso 1 1 calc R
H5B H 0.4067 0.4564 0.6276 0.333 Uiso 1 1 calc R
H5C H 0.3351 0.5043 0.5502 0.333 Uiso 1 1 calc R
C6 C 0.7471(6) 0.1475(5) 0.5441(5) 0.0454(15) Uani 1 1 d U
C7 C 0.8518(7) 0.2018(6) 0.5434(6) 0.0583(18) Uani 1 1 d U
C8 C 0.8937(11) 0.1222(10) 0.4754(12) 0.146(7) Uani 1 1 d U
H8A H 0.9124 0.0654 0.4985 0.219 Uiso 1 1 calc R
H8B H 0.9603 0.1569 0.4771 0.219 Uiso 1 1 calc R
H8C H 0.8362 0.0914 0.4055 0.219 Uiso 1 1 calc R
C9 C 0.8210(10) 0.2951(11) 0.5107(11) 0.117(4) Uani 1 1 d U
H9A H 0.8863 0.3295 0.5103 0.176 Uiso 1 1 calc R
H9B H 0.7967 0.3475 0.5591 0.176 Uiso 1 1 calc R
H9C H 0.7608 0.2668 0.4423 0.176 Uiso 1 1 calc R
C10 C 0.9344(8) 0.2524(9) 0.6534(8) 0.093(3) Uani 1 1 d U
H10A H 0.9580 0.1965 0.6767 0.139 Uiso 1 1 calc R
H10B H 0.8996 0.2991 0.6954 0.139 Uiso 1 1 calc R
H10C H 0.9993 0.2945 0.6596 0.139 Uiso 1 1 calc R
C11 C 0.0947(6) -0.0695(5) 0.2003(5) 0.0462(15) Uani 1 1 d U
C12 C -0.0262(7) -0.0534(6) 0.1554(6) 0.065(2) Uani 1 1 d U
C13 C -0.0202(14) 0.0365(14) 0.1219(12) 0.152(6) Uani 1 1 d U
H13A H 0.0052 0.0128 0.0666 0.228 Uiso 1 1 calc R
H13B H 0.0322 0.0993 0.1798 0.228 Uiso 1 1 calc R
H13C H -0.0940 0.0549 0.0980 0.228 Uiso 1 1 calc R
C14 C -0.0680(8) -0.0063(11) 0.2416(9) 0.101(4) Uani 1 1 d U
H14A H -0.0771 -0.0604 0.2658 0.151 Uiso 1 1 calc R
H14B H -0.1395 0.0153 0.2152 0.151 Uiso 1 1 calc R
H14C H -0.0136 0.0560 0.2983 0.151 Uiso 1 1 calc R
C15 C -0.0965(11) -0.1528(12) 0.0677(15) 0.241(13) Uani 1 1 d U
H15A H -0.0635 -0.1766 0.0177 0.361 Uiso 1 1 calc R
H15B H -0.1712 -0.1394 0.0358 0.361 Uiso 1 1 calc R
H15C H -0.1015 -0.2083 0.0914 0.361 Uiso 1 1 calc R
C16 C 0.3811(5) 0.0492(4) 0.2315(4) 0.0367(12) Uani 1 1 d U
C17 C 0.4561(8) 0.1194(5) 0.2150(6) 0.060(2) Uani 1 1 d U
C18 C 0.4959(10) 0.2312(7) 0.2999(8) 0.094(3) Uani 1 1 d U
H18A H 0.4329 0.2688 0.2964 0.141 Uiso 1 1 calc R
H18B H 0.5523 0.2700 0.2921 0.141 Uiso 1 1 calc R
H18C H 0.5281 0.2272 0.3659 0.141 Uiso 1 1 calc R
C19 C 0.5567(14) 0.0673(11) 0.2224(18) 0.186(9) Uani 1 1 d U
H19A H 0.6105 0.1079 0.2134 0.279 Uiso 1 1 calc R
H19B H 0.5342 -0.0058 0.1692 0.279 Uiso 1 1 calc R
H19C H 0.5908 0.0660 0.2896 0.279 Uiso 1 1 calc R
C20 C 0.4039(16) 0.1186(13) 0.1119(9) 0.200(10) Uani 1 1 d U
H20A H 0.3385 0.1529 0.1063 0.300 Uiso 1 1 calc R
H20B H 0.3812 0.0448 0.0600 0.300 Uiso 1 1 calc R
H20C H 0.4576 0.1577 0.1014 0.300 Uiso 1 1 calc R
C21 C 0.4837(6) 0.2242(4) 0.7811(5) 0.0421(14) Uani 1 1 d U
C22 C 0.3900(7) 0.2559(6) 0.8183(6) 0.0609(19) Uani 1 1 d U
C23 C 0.4066(10) 0.2342(10) 0.9120(8) 0.094(3) Uani 1 1 d U
H23A H 0.4795 0.2727 0.9667 0.141 Uiso 1 1 calc R
H23B H 0.4025 0.1575 0.8935 0.141 Uiso 1 1 calc R
H23C H 0.3482 0.2586 0.9356 0.141 Uiso 1 1 calc R
C24 C 0.4035(11) 0.3785(8) 0.8518(10) 0.109(4) Uani 1 1 d U
H24A H 0.4766 0.4133 0.9080 0.163 Uiso 1 1 calc R
H24B H 0.3452 0.4051 0.8745 0.163 Uiso 1 1 calc R
H24C H 0.3973 0.3945 0.7941 0.163 Uiso 1 1 calc R
C25 C 0.2757(9) 0.1979(12) 0.7307(9) 0.114(4) Uani 1 1 d U
H25A H 0.2693 0.1210 0.7115 0.171 Uiso 1 1 calc R
H25B H 0.2682 0.2122 0.6718 0.171 Uiso 1 1 calc R
H25C H 0.2168 0.2237 0.7529 0.171 Uiso 1 1 calc R
C26 C 0.2772(6) -0.3814(5) 0.1947(5) 0.0475(15) Uani 1 1 d U
C27 C 0.2334(9) -0.5033(5) 0.1417(6) 0.073(2) Uani 1 1 d U
C28 C 0.1279(17) -0.5272(10) 0.134(2) 0.253(14) Uani 1 1 d U
H28A H 0.1031 -0.6048 0.1006 0.380 Uiso 1 1 calc R
H28B H 0.0770 -0.4944 0.0941 0.380 Uiso 1 1 calc R
H28C H 0.1285 -0.4996 0.2026 0.380 Uiso 1 1 calc R
C29 C 0.308(3) -0.5552(11) 0.195(2) 0.36(2) Uani 1 1 d U
H29A H 0.2801 -0.6323 0.1605 0.547 Uiso 1 1 calc R
H29B H 0.3143 -0.5280 0.2651 0.547 Uiso 1 1 calc R
H29C H 0.3817 -0.5410 0.1955 0.547 Uiso 1 1 calc R
C30 C 0.238(2) -0.5454(9) 0.0430(15) 0.236(12) Uani 1 1 d U
H30A H 0.2116 -0.6227 0.0089 0.353 Uiso 1 1 calc R
H30B H 0.3154 -0.5304 0.0518 0.353 Uiso 1 1 calc R
H30C H 0.1915 -0.5117 0.0013 0.353 Uiso 1 1 calc R
C31 C 0.2368(8) -0.2406(6) -0.0601(6) 0.0629(19) Uani 1 1 d U
C32 C 0.1931(9) -0.3265(6) -0.1732(6) 0.072(2) Uani 1 1 d U
C33 C 0.113(2) -0.4082(18) -0.1962(12) 0.293(17) Uani 1 1 d U
H33A H 0.0445 -0.3816 -0.1977 0.439 Uiso 1 1 calc R
H33B H 0.1394 -0.4363 -0.1442 0.439 Uiso 1 1 calc R
H33C H 0.0995 -0.4652 -0.2631 0.439 Uiso 1 1 calc R
C34 C 0.170(2) -0.2742(12) -0.2435(10) 0.198(10) Uani 1 1 d U
H34A H 0.1018 -0.2448 -0.2487 0.298 Uiso 1 1 calc R
H34B H 0.1607 -0.3266 -0.3111 0.298 Uiso 1 1 calc R
H34C H 0.2323 -0.2164 -0.2175 0.298 Uiso 1 1 calc R
C35 C 0.2992(16) -0.3721(16) -0.1749(14) 0.242(14) Uani 1 1 d U
H35A H 0.2826 -0.4278 -0.2431 0.363 Uiso 1 1 calc R
H35B H 0.3245 -0.4025 -0.1248 0.363 Uiso 1 1 calc R
H35C H 0.3576 -0.3148 -0.1580 0.363 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'
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
O2 Fe1 O3 175.16(17) . .
O2 Fe1 O5 91.18(16) . .
O3 Fe1 O5 93.64(17) . .
O2 Fe1 O7 95.48(19) . .
O3 Fe1 O7 84.46(19) . .
O5 Fe1 O7 86.6(2) . .
O2 Fe1 O1 90.24(18) . .
O3 Fe1 O1 89.77(18) . .
O5 Fe1 O1 94.17(19) . .
O7 Fe1 O1 174.21(17) . .
O2 Fe1 O9 89.07(16) . .
O3 Fe1 O9 86.10(17) . .
O5 Fe1 O9 175.1(2) . .
O7 Fe1 O9 88.5(2) . .
O1 Fe1 O9 90.69(18) . .
O2 Fe2 O4 177.76(18) 2_656 .
O2 Fe2 O1 90.05(17) 2_656 .
O4 Fe2 O1 90.24(19) . .
O2 Fe2 O6 90.89(19) 2_656 .
O4 Fe2 O6 91.3(2) . .
O1 Fe2 O6 94.43(18) . .
O2 Fe2 O11 91.07(18) 2_656 .
O4 Fe2 O11 86.7(2) . .
O1 Fe2 O11 93.41(18) . .
O6 Fe2 O11 171.92(19) . .
O2 Fe2 O13 95.18(19) 2_656 .
O4 Fe2 O13 84.5(2) . .
O1 Fe2 O13 174.7(2) . .
O6 Fe2 O13 86.2(2) . .
O11 Fe2 O13 85.8(2) . .
O2 Fe3 O14 97.27(18) . .
O2 Fe3 O8 99.23(19) . .
O14 Fe3 O8 90.8(2) . .
O2 Fe3 O12 95.44(19) . .
O14 Fe3 O12 90.4(2) . .
O8 Fe3 O12 165.0(2) . .
O2 Fe3 O10 94.54(16) . .
O14 Fe3 O10 167.76(18) . .
O8 Fe3 O10 90.50(19) . .
O12 Fe3 O10 85.24(19) . .
O2 Fe3 O15 178.0(2) . .
O14 Fe3 O15 82.84(19) . .
O8 Fe3 O15 82.8(2) . .
O12 Fe3 O15 82.5(2) . .
O10 Fe3 O15 85.24(18) . .
O1 O1 Fe2 117.5(4) 2_656 .
O1 O1 Fe1 114.7(4) 2_656 .
Fe2 O1 Fe1 127.7(2) . .
Fe3 O2 Fe1 122.7(2) . .
Fe3 O2 Fe2 121.65(19) . 2_656
Fe1 O2 Fe2 115.6(2) . 2_656
C1 O3 Fe1 128.3(4) . .
C1 O4 Fe2 127.6(4) . .
C6 O5 Fe1 129.1(4) 2_656 .
C6 O6 Fe2 128.7(4) . .
C11 O7 Fe1 135.4(4) . .
C11 O8 Fe3 129.3(5) . .
C16 O9 Fe1 134.5(4) . .
C16 O10 Fe3 127.9(4) . .
C21 O11 Fe2 131.7(5) . .
C21 O12 Fe3 131.6(4) 2_656 .
C26 O13 Fe2 134.8(4) 2_656 .
C26 O14 Fe3 126.6(4) . .
C31 O15 Fe3 134.8(6) . .
O4 C1 O3 124.2(6) . .
O4 C1 C2 119.4(6) . .
O3 C1 C2 116.3(7) . .
C5 C2 C4 112.8(13) . .
C5 C2 C3 110.9(12) . .
C4 C2 C3 106.7(11) . .
C5 C2 C1 109.5(8) . .
C4 C2 C1 107.0(7) . .
C3 C2 C1 109.8(7) . .
O6 C6 O5 126.5(6) . 2_656
O6 C6 C7 117.8(6) . .
O5 C6 C7 115.5(6) 2_656 .
C8 C7 C10 113.3(10) . .
C8 C7 C9 112.0(10) . .
C10 C7 C9 106.6(8) . .
C8 C7 C6 110.4(7) . .
C10 C7 C6 105.1(6) . .
C9 C7 C6 109.1(7) . .
O7 C11 O8 125.3(6) . .
O7 C11 C12 116.9(6) . .
O8 C11 C12 117.7(6) . .
C15 C12 C13 111.0(13) . .
C15 C12 C11 110.4(7) . .
C13 C12 C11 105.4(8) . .
C15 C12 C14 115.4(12) . .
C13 C12 C14 104.2(9) . .
C11 C12 C14 109.8(7) . .
O9 C16 O10 123.6(5) . .
O9 C16 C17 118.7(5) . .
O10 C16 C17 117.7(5) . .
C20 C17 C19 108.8(13) . .
C20 C17 C18 112.8(9) . .
C19 C17 C18 106.9(10) . .
C20 C17 C16 112.0(8) . .
C19 C17 C16 103.7(7) . .
C18 C17 C16 112.1(6) . .
O11 C21 O12 125.0(6) . 2_656
O11 C21 C22 117.2(6) . .
O12 C21 C22 117.7(6) 2_656 .
C23 C22 C25 111.4(8) . .
C23 C22 C21 111.7(7) . .
C25 C22 C21 110.1(7) . .
C23 C22 C24 108.1(8) . .
C25 C22 C24 111.3(9) . .
C21 C22 C24 104.1(6) . .
O13 C26 O14 125.7(6) 2_656 .
O13 C26 C27 119.1(7) 2_656 .
O14 C26 C27 115.2(6) . .
C28 C27 C29 110.7(17) . .
C28 C27 C30 111.9(15) . .
C29 C27 C30 103.4(18) . .
C28 C27 C26 111.7(9) . .
C29 C27 C26 110.1(9) . .
C30 C27 C26 108.7(7) . .
O15 C31 O16 121.8(7) . .
O15 C31 C32 122.1(7) . .
O16 C31 C32 116.0(7) . .
C33 C32 C34 117.8(15) . .
C33 C32 C35 108.0(17) . .
C34 C32 C35 104.2(15) . .
C33 C32 C31 113.4(8) . .
C34 C32 C31 110.3(8) . .
C35 C32 C31 101.3(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O2 1.903(4) .
Fe1 O3 1.983(4) .
Fe1 O5 2.005(4) .
Fe1 O7 2.027(5) .
Fe1 O1 2.030(5) .
Fe1 O9 2.067(4) .
Fe2 O2 1.907(4) 2_656
Fe2 O4 2.003(5) .
Fe2 O1 2.011(4) .
Fe2 O6 2.014(5) .
Fe2 O11 2.031(4) .
Fe2 O13 2.035(4) .
Fe3 O2 1.862(4) .
Fe3 O14 1.982(4) .
Fe3 O8 1.989(5) .
Fe3 O12 2.023(5) .
Fe3 O10 2.066(4) .
Fe3 O15 2.155(5) .
O1 O1 1.446(8) 2_656
O2 Fe2 1.907(4) 2_656
O3 C1 1.266(8) .
O4 C1 1.246(9) .
O5 C6 1.261(8) 2_656
O6 C6 1.241(8) .
O7 C11 1.255(8) .
O8 C11 1.270(8) .
O9 C16 1.248(7) .
O10 C16 1.286(7) .
O11 C21 1.243(7) .
O12 C21 1.274(8) 2_656
O13 C26 1.235(8) 2_656
O14 C26 1.272(8) .
O15 C31 1.177(9) .
O16 C31 1.310(9) .
C1 C2 1.542(9) .
C2 C5 1.457(14) .
C2 C4 1.495(15) .
C2 C3 1.538(14) .
C6 O5 1.261(8) 2_656
C6 C7 1.552(9) .
C7 C8 1.464(12) .
C7 C10 1.494(12) .
C7 C9 1.548(13) .
C11 C12 1.526(11) .
C12 C15 1.465(14) .
C12 C13 1.516(15) .
C12 C14 1.538(12) .
C16 C17 1.514(8) .
C17 C20 1.473(13) .
C17 C19 1.488(18) .
C17 C18 1.500(11) .
C21 O12 1.274(8) 2_656
C21 C22 1.534(9) .
C22 C23 1.522(11) .
C22 C25 1.523(15) .
C22 C24 1.538(12) .
C26 O13 1.235(8) 2_656
C26 C27 1.533(8) .
C27 C28 1.362(17) .
C27 C29 1.41(2) .
C27 C30 1.432(16) .
C31 C32 1.552(10) .
C32 C33 1.358(16) .
C32 C34 1.460(15) .
C32 C35 1.530(18) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O2 Fe2 O1 O1 -16.8(4) 2_656 2_656
O4 Fe2 O1 O1 165.4(4) . 2_656
O6 Fe2 O1 O1 74.1(5) . 2_656
O11 Fe2 O1 O1 -107.9(4) . 2_656
O13 Fe2 O1 O1 170.9(18) . 2_656
O2 Fe2 O1 Fe1 159.4(3) 2_656 .
O4 Fe2 O1 Fe1 -18.4(3) . .
O6 Fe2 O1 Fe1 -109.7(3) . .
O11 Fe2 O1 Fe1 68.3(3) . .
O13 Fe2 O1 Fe1 -13(2) . .
O2 Fe1 O1 O1 -21.6(4) . 2_656
O3 Fe1 O1 O1 163.2(4) . 2_656
O5 Fe1 O1 O1 69.6(4) . 2_656
O7 Fe1 O1 O1 167.1(17) . 2_656
O9 Fe1 O1 O1 -110.7(4) . 2_656
O2 Fe1 O1 Fe2 162.1(3) . .
O3 Fe1 O1 Fe2 -13.1(3) . .
O5 Fe1 O1 Fe2 -106.7(3) . .
O7 Fe1 O1 Fe2 -9(2) . .
O9 Fe1 O1 Fe2 73.0(3) . .
O14 Fe3 O2 Fe1 -132.7(3) . .
O8 Fe3 O2 Fe1 -40.7(3) . .
O12 Fe3 O2 Fe1 136.2(3) . .
O10 Fe3 O2 Fe1 50.5(3) . .
O15 Fe3 O2 Fe1 134(5) . .
O14 Fe3 O2 Fe2 47.0(3) . 2_656
O8 Fe3 O2 Fe2 139.0(2) . 2_656
O12 Fe3 O2 Fe2 -44.2(3) . 2_656
O10 Fe3 O2 Fe2 -129.8(2) . 2_656
O15 Fe3 O2 Fe2 -46(5) . 2_656
O3 Fe1 O2 Fe3 -56(2) . .
O5 Fe1 O2 Fe3 120.0(3) . .
O7 Fe1 O2 Fe3 33.3(3) . .
O1 Fe1 O2 Fe3 -145.8(3) . .
O9 Fe1 O2 Fe3 -55.1(3) . .
O3 Fe1 O2 Fe2 125(2) . 2_656
O5 Fe1 O2 Fe2 -59.7(2) . 2_656
O7 Fe1 O2 Fe2 -146.4(2) . 2_656
O1 Fe1 O2 Fe2 34.5(2) . 2_656
O9 Fe1 O2 Fe2 125.2(2) . 2_656
O2 Fe1 O3 C1 -38(3) . .
O5 Fe1 O3 C1 146.1(6) . .
O7 Fe1 O3 C1 -127.7(6) . .
O1 Fe1 O3 C1 52.0(6) . .
O9 Fe1 O3 C1 -38.8(6) . .
O2 Fe2 O4 C1 -46(5) 2_656 .
O1 Fe2 O4 C1 51.7(5) . .
O6 Fe2 O4 C1 146.2(5) . .
O11 Fe2 O4 C1 -41.7(5) . .
O13 Fe2 O4 C1 -127.8(5) . .
O2 Fe1 O5 C6 14.5(6) . 2_656
O3 Fe1 O5 C6 -165.8(6) . 2_656
O7 Fe1 O5 C6 109.9(6) . 2_656
O1 Fe1 O5 C6 -75.8(6) . 2_656
O9 Fe1 O5 C6 107(2) . 2_656
O2 Fe2 O6 C6 19.2(6) 2_656 .
O4 Fe2 O6 C6 -161.3(6) . .
O1 Fe2 O6 C6 -70.9(6) . .
O11 Fe2 O6 C6 123.2(14) . .
O13 Fe2 O6 C6 114.3(6) . .
O2 Fe1 O7 C11 -6.7(6) . .
O3 Fe1 O7 C11 168.4(6) . .
O5 Fe1 O7 C11 -97.6(6) . .
O1 Fe1 O7 C11 164.5(16) . .
O9 Fe1 O7 C11 82.2(6) . .
O2 Fe3 O8 C11 26.6(6) . .
O14 Fe3 O8 C11 124.1(5) . .
O12 Fe3 O8 C11 -141.3(7) . .
O10 Fe3 O8 C11 -68.0(5) . .
O15 Fe3 O8 C11 -153.2(6) . .
O2 Fe1 O9 C16 21.3(6) . .
O3 Fe1 O9 C16 -158.8(6) . .
O5 Fe1 O9 C16 -72(2) . .
O7 Fe1 O9 C16 -74.2(6) . .
O1 Fe1 O9 C16 111.5(6) . .
O2 Fe3 O10 C16 -3.7(5) . .
O14 Fe3 O10 C16 -168.4(9) . .
O8 Fe3 O10 C16 95.6(5) . .
O12 Fe3 O10 C16 -98.8(5) . .
O15 Fe3 O10 C16 178.3(5) . .
O2 Fe2 O11 C21 38.9(5) 2_656 .
O4 Fe2 O11 C21 -141.0(6) . .
O1 Fe2 O11 C21 129.0(5) . .
O6 Fe2 O11 C21 -65.1(17) . .
O13 Fe2 O11 C21 -56.3(5) . .
O2 Fe3 O12 C21 6.6(6) . 2_656
O14 Fe3 O12 C21 -90.8(6) . 2_656
O8 Fe3 O12 C21 174.6(6) . 2_656
O10 Fe3 O12 C21 100.7(5) . 2_656
O15 Fe3 O12 C21 -173.5(6) . 2_656
O2 Fe2 O13 C26 0.9(7) 2_656 2_656
O4 Fe2 O13 C26 178.7(7) . 2_656
O1 Fe2 O13 C26 173.2(18) . 2_656
O6 Fe2 O13 C26 -89.6(7) . 2_656
O11 Fe2 O13 C26 91.6(7) . 2_656
O2 Fe3 O14 C26 -42.2(6) . .
O8 Fe3 O14 C26 -141.6(5) . .
O12 Fe3 O14 C26 53.3(5) . .
O10 Fe3 O14 C26 122.4(9) . .
O15 Fe3 O14 C26 135.8(6) . .
O2 Fe3 O15 C31 -53(5) . .
O14 Fe3 O15 C31 -145.9(8) . .
O8 Fe3 O15 C31 122.4(8) . .
O12 Fe3 O15 C31 -54.5(8) . .
O10 Fe3 O15 C31 31.3(8) . .
Fe2 O4 C1 O3 -31.7(9) . .
Fe2 O4 C1 C2 150.6(5) . .
Fe1 O3 C1 O4 -36.6(9) . .
Fe1 O3 C1 C2 141.1(5) . .
O4 C1 C2 C5 -14.9(14) . .
O3 C1 C2 C5 167.2(12) . .
O4 C1 C2 C4 107.7(11) . .
O3 C1 C2 C4 -70.2(11) . .
O4 C1 C2 C3 -136.9(9) . .
O3 C1 C2 C3 45.2(10) . .
Fe2 O6 C6 O5 24.4(10) . 2_656
Fe2 O6 C6 C7 -150.8(5) . .
O6 C6 C7 C8 -144.7(10) . .
O5 C6 C7 C8 39.6(11) 2_656 .
O6 C6 C7 C10 92.8(9) . .
O5 C6 C7 C10 -82.9(8) 2_656 .
O6 C6 C7 C9 -21.2(10) . .
O5 C6 C7 C9 163.1(8) 2_656 .
Fe1 O7 C11 O8 -7.3(11) . .
Fe1 O7 C11 C12 175.9(5) . .
Fe3 O8 C11 O7 -4.8(10) . .
Fe3 O8 C11 C12 172.0(5) . .
O7 C11 C12 C15 -161.7(13) . .
O8 C11 C12 C15 21.2(15) . .
O7 C11 C12 C13 78.3(10) . .
O8 C11 C12 C13 -98.8(9) . .
O7 C11 C12 C14 -33.4(10) . .
O8 C11 C12 C14 149.6(7) . .
Fe1 O9 C16 O10 17.6(10) . .
Fe1 O9 C16 C17 -162.6(5) . .
Fe3 O10 C16 O9 -28.3(9) . .
Fe3 O10 C16 C17 151.9(5) . .
O9 C16 C17 C20 -136.8(11) . .
O10 C16 C17 C20 43.0(13) . .
O9 C16 C17 C19 106.1(11) . .
O10 C16 C17 C19 -74.1(11) . .
O9 C16 C17 C18 -8.9(11) . .
O10 C16 C17 C18 170.9(7) . .
Fe2 O11 C21 O12 -11.1(9) . 2_656
Fe2 O11 C21 C22 164.8(5) . .
O11 C21 C22 C23 156.7(8) . .
O12 C21 C22 C23 -27.2(10) 2_656 .
O11 C21 C22 C25 32.4(9) . .
O12 C21 C22 C25 -151.4(8) 2_656 .
O11 C21 C22 C24 -86.9(9) . .
O12 C21 C22 C24 89.2(8) 2_656 .
Fe3 O14 C26 O13 18.1(10) . 2_656
Fe3 O14 C26 C27 -161.7(5) . .
O13 C26 C27 C28 114.4(16) 2_656 .
O14 C26 C27 C28 -65.8(16) . .
O13 C26 C27 C29 -9(2) 2_656 .
O14 C26 C27 C29 170.8(19) . .
O13 C26 C27 C30 -121.6(13) 2_656 .
O14 C26 C27 C30 58.2(15) . .
Fe3 O15 C31 O16 -21.5(13) . .
Fe3 O15 C31 C32 161.6(6) . .
O15 C31 C32 C33 8(2) . .
O16 C31 C32 C33 -169.3(17) . .
O15 C31 C32 C34 142.4(13) . .
O16 C31 C32 C34 -34.7(15) . .
O15 C31 C32 C35 -107.7(14) . .
O16 C31 C32 C35 75.2(14) . .
