#------------------------------------------------------------------------------
#$Date: 2025-07-10 14:18:13 +0300 (Thu, 10 Jul 2025) $
#$Revision: 301209 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/19/1571972.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_1571972
loop_
_publ_author_name
'Cobb, Caitlyn R.'
'Ngo, Ren K.'
'Dick, Emily J.'
'Lynch, Vincent M.'
'Rose, Michael J.'
_publ_section_title
;
 Multi-phosphine-chelated iron-carbide clusters via redox-promoted
 ligand exchange on an inert hexa-iron-carbide carbonyl cluster,
 [Fe₆(μ₆-C)(μ₂-CO)₄(CO)₁₂]².
;
_journal_issue                   29
_journal_name_full               'Chemical science'
_journal_page_first              11455
_journal_page_last               11471
_journal_paper_doi               10.1039/d4sc01370k
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C18 Fe6 O17'
_chemical_formula_sum            'C18 Fe6 O17'
_chemical_formula_weight         823.28
_chemical_name_systematic        Fe6C(CO)17
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_audit_creation_date             2024-05-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-05-25 deposited with the CCDC.	2024-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.433(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.9478(3)
_cell_length_b                   8.96230(10)
_cell_length_c                   17.1515(3)
_cell_measurement_reflns_used    7441
_cell_measurement_temperature    100.00(13)
_cell_measurement_theta_max      76.3210
_cell_measurement_theta_min      4.9430
_cell_volume                     2352.69(8)
_computing_cell_refinement       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -34.00   0.50    1.44    -- -105.11  77.00 -30.00  162
  2  ω    -75.00 -33.00   0.50    1.44    -- -105.11  61.00 -30.00   84
  3  ω   -132.00 -58.00   0.50    1.44    -- -105.11  88.00 128.00  148
  4  ω    -70.00  24.00   0.50    0.40    --  -48.33  88.00 128.00  188
  5  ω     82.00 120.00   0.50    0.40    --   48.33  57.00 -60.00   76
  6  ω     84.00 117.00   0.50    0.40    --   48.33  57.00-150.00   66
  7  ω     85.00 121.00   0.50    0.40    --   48.33  57.00  90.00   72
  8  ω     79.00 176.00   0.50    1.44    --  105.11  88.00 128.00  194
  9  ω     34.00  69.00   0.50    1.44    --  105.11 -61.00  60.00   70
 10  ω     38.00  69.00   0.50    1.44    --  105.11 -61.00 150.00   62
 11  ω     33.00  69.00   0.50    1.44    --  105.11 -61.00  30.00   72
 12  ω     35.00  62.00   0.50    1.44    --  105.11 -61.00-120.00   54
 13  ω    -23.00   2.00   0.50    0.40    --   48.33 -88.00  12.00   50
 14  ω     58.00  83.00   0.50    1.44    --  105.11 -88.00  12.00   50
 15  ω     10.00  74.00   0.50    0.40    --   48.33 -88.00  12.00  128
 16  ω   -119.00 -82.00   0.50    0.40    --  -48.33 -57.00 120.00   74
 17  ω   -176.00-135.00   0.50    1.44    -- -105.11 -88.00  12.00   82
 18  ω   -177.00 -95.00   0.50    1.44    -- -105.11 -15.00  90.00  164
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15524
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.809
_diffrn_reflns_theta_min         2.887
_exptl_absorpt_coefficient_mu    29.717
_exptl_absorpt_correction_T_max  0.407
_exptl_absorpt_correction_T_min  0.133
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.94a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.324
_exptl_crystal_description       prism
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         4728
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0436P)²+3.4308P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0910
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4141
_reflns_number_total             4728
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc01370k3.cif
_cod_data_source_block           abscor_fe6cco17
_cod_depositor_comments
;
Adding full bibliography for 1571968--1571976.cif.

2025-07-10
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C36 Fe12 O34'
_cod_original_formula_weight         1646.56
_cod_original_formula_moiety         '2(C18 Fe6 O17)'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        2352.69(7)
_cod_database_code               1571972
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.230
_shelx_estimated_absorpt_t_min   0.095
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.01842(3) 0.06167(5) 0.33321(3) 0.01109(12) Uani 1 1 d . . . . .
Fe2 Fe 0.12087(3) 0.22257(5) 0.27344(3) 0.01107(12) Uani 1 1 d . . . . .
Fe3 Fe 0.01958(3) 0.36490(5) 0.33241(3) 0.01154(12) Uani 1 1 d . . . . .
Fe4 Fe 0.48639(3) 0.10077(5) 0.66842(3) 0.01171(12) Uani 1 1 d . . . . .
Fe5 Fe 0.48534(3) 0.40782(5) 0.66903(3) 0.01240(12) Uani 1 1 d . . . . .
Fe6 Fe 0.62226(3) 0.26275(5) 0.78014(3) 0.01228(12) Uani 1 1 d . . . . .
O1 O -0.11659(15) -0.1656(3) 0.30306(16) 0.0217(5) Uani 1 1 d . . . . .
O7 O 0.000000 0.6597(3) 0.250000 0.0203(7) Uani 1 2 d S T P . .
O13 O 0.71486(15) 0.5495(3) 0.82485(16) 0.0215(5) Uani 1 1 d . . . . .
O12 O 0.62293(15) -0.1244(3) 0.70289(16) 0.0209(5) Uani 1 1 d . . . . .
O16 O 0.500000 0.7016(3) 0.750000 0.0190(7) Uani 1 2 d S T P . .
O5 O 0.20861(15) 0.5135(3) 0.30676(16) 0.0224(5) Uani 1 1 d . . . . .
O2 O 0.02865(16) 0.1641(3) 0.50021(15) 0.0230(5) Uani 1 1 d . . . . .
O15 O 0.69847(16) 0.1949(3) 0.65888(17) 0.0259(5) Uani 1 1 d . . . . .
O6 O 0.18986(16) 0.1532(3) 0.14651(17) 0.0266(5) Uani 1 1 d . . . . .
O11 O 0.48287(17) 0.1894(3) 0.50214(16) 0.0266(5) Uani 1 1 d . . . . .
O14 O 0.76789(15) 0.1282(3) 0.92917(17) 0.0270(6) Uani 1 1 d . . . . .
O18 O 0.60430(15) 0.5556(3) 0.61060(17) 0.0259(5) Uani 1 1 d . . . . .
O17 O 0.34574(16) 0.5491(3) 0.51842(16) 0.0291(6) Uani 1 1 d . . . . .
O9 O -0.08542(15) 0.5144(3) 0.40693(16) 0.0259(5) Uani 1 1 d . . . . .
O4 O 0.27254(15) 0.0960(3) 0.41980(16) 0.0281(6) Uani 1 1 d . . . . .
O3 O 0.15011(16) -0.1722(3) 0.41680(18) 0.0312(6) Uani 1 1 d . . . . .
O10 O 0.35585(16) -0.1362(3) 0.58695(18) 0.0288(6) Uani 1 1 d . . . . .
O8 O 0.17559(16) 0.4684(3) 0.48176(17) 0.0343(7) Uani 1 1 d . . . . .
C8 C 0.000000 0.5303(5) 0.250000 0.0159(9) Uani 1 2 d S T P . .
C1 C 0.000000 0.2122(5) 0.250000 0.0120(8) Uani 1 2 d S T P . .
C18 C 0.500000 0.5724(5) 0.750000 0.0136(8) Uani 1 2 d S T P . .
C11 C 0.500000 0.2535(5) 0.750000 0.0127(8) Uani 1 2 d S T P . .
C15 C 0.6775(2) 0.4396(4) 0.8092(2) 0.0164(6) Uani 1 1 d . . . . .
C16 C 0.7085(2) 0.1736(4) 0.8714(2) 0.0188(6) Uani 1 1 d . . . . .
C12 C 0.4048(2) -0.0423(4) 0.6187(2) 0.0194(7) Uani 1 1 d . . . . .
C13 C 0.4818(2) 0.1715(4) 0.5674(2) 0.0185(6) Uani 1 1 d . . . . .
C10 C -0.0460(2) 0.4536(4) 0.3778(2) 0.0174(6) Uani 1 1 d . . . . .
C4 C 0.1013(2) -0.0798(4) 0.3841(2) 0.0211(7) Uani 1 1 d . . . . .
C5 C 0.2108(2) 0.1379(4) 0.3639(2) 0.0180(6) Uani 1 1 d . . . . .
C17 C 0.6686(2) 0.2194(4) 0.7051(2) 0.0183(7) Uani 1 1 d . . . . .
C3 C 0.0266(2) 0.1395(3) 0.4341(2) 0.0176(6) Uani 1 1 d . . . . .
C6 C 0.1736(2) 0.4010(4) 0.2955(2) 0.0175(6) Uani 1 1 d . . . . .
C20 C 0.5596(2) 0.4934(4) 0.6336(2) 0.0172(6) Uani 1 1 d . . . . .
C9 C 0.1162(2) 0.4303(4) 0.4223(2) 0.0206(7) Uani 1 1 d . . . . .
C14 C 0.5703(2) -0.0351(3) 0.6908(2) 0.0161(6) Uani 1 1 d . . . . .
C7 C 0.1625(2) 0.1771(4) 0.1952(2) 0.0186(6) Uani 1 1 d . . . . .
C2 C -0.0646(2) -0.0758(4) 0.3138(2) 0.0163(6) Uani 1 1 d . . . . .
C19 C 0.3976(2) 0.4911(4) 0.5771(2) 0.0187(6) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -6 1 0.0427
-5 5 0 0.0488
-3 3 -7 0.0595
9 2 1 0.0699
-9 -2 9 0.0477
9 2 -8 0.0689
0 0 10 0.0350
0 0 -10 0.0545
5 -5 -6 0.0450
-7 -4 0 0.0663
-10 -2 3 0.0650
5 -5 -3 0.0449
-7 4 3 0.0441
8 3 -1 0.0687
2 6 -1 0.0524
7 4 -6 0.0532
1 4 -7 0.0586
-7 -4 5 0.0447
-5 5 6 0.0281
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
Fe1 Fe1 Fe2 62.405(18) 2 2 ?
Fe1 Fe1 Fe2 59.735(17) 2 . ?
Fe1 Fe1 Fe3 89.623(14) 2 . ?
Fe2 Fe1 Fe2 88.62(2) 2 . ?
Fe2 Fe1 Fe3 57.900(16) 2 . ?
Fe3 Fe1 Fe2 58.032(16) . . ?
C1 Fe1 Fe1 45.56(9) . 2 ?
C1 Fe1 Fe2 43.569(13) . . ?
C1 Fe1 Fe2 45.115(14) . 2 ?
C1 Fe1 Fe3 44.07(9) . . ?
C4 Fe1 Fe1 107.09(11) . 2 ?
C4 Fe1 Fe2 166.06(11) . 2 ?
C4 Fe1 Fe2 93.59(10) . . ?
C4 Fe1 Fe3 134.07(11) . . ?
C4 Fe1 C1 134.81(11) . . ?
C4 Fe1 C3 94.82(15) . . ?
C3 Fe1 Fe1 156.08(10) . 2 ?
C3 Fe1 Fe2 110.42(10) . . ?
C3 Fe1 Fe2 97.31(10) . 2 ?
C3 Fe1 Fe3 67.81(10) . . ?
C3 Fe1 C1 111.43(13) . . ?
C2 Fe1 Fe1 89.81(10) . 2 ?
C2 Fe1 Fe2 81.54(10) . 2 ?
C2 Fe1 Fe2 148.94(10) . . ?
C2 Fe1 Fe3 133.94(10) . . ?
C2 Fe1 C1 119.27(11) . . ?
C2 Fe1 C4 89.60(14) . . ?
C2 Fe1 C3 100.06(14) . . ?
Fe1 Fe2 Fe1 57.861(19) 2 . ?
Fe3 Fe2 Fe1 89.000(18) 2 . ?
Fe3 Fe2 Fe1 59.996(16) . . ?
Fe3 Fe2 Fe1 61.393(17) 2 2 ?
Fe3 Fe2 Fe1 89.682(18) . 2 ?
Fe3 Fe2 Fe3 59.22(2) 2 . ?
C1 Fe2 Fe1 42.92(9) . . ?
C1 Fe2 Fe1 44.43(9) . 2 ?
C1 Fe2 Fe3 46.08(9) . 2 ?
C1 Fe2 Fe3 45.25(9) . . ?
C5 Fe2 Fe1 83.98(10) . . ?
C5 Fe2 Fe1 121.74(11) . 2 ?
C5 Fe2 Fe3 167.77(10) . 2 ?
C5 Fe2 Fe3 108.55(10) . . ?
C5 Fe2 C1 126.25(12) . . ?
C5 Fe2 C7 95.08(14) . . ?
C6 Fe2 Fe1 136.18(10) . . ?
C6 Fe2 Fe1 146.29(10) . 2 ?
C6 Fe2 Fe3 80.59(10) . . ?
C6 Fe2 Fe3 86.24(10) . 2 ?
C6 Fe2 C1 118.67(16) . . ?
C6 Fe2 C5 91.89(15) . . ?
C6 Fe2 C7 92.28(14) . . ?
C7 Fe2 Fe1 131.52(10) . . ?
C7 Fe2 Fe1 83.30(10) . 2 ?
C7 Fe2 Fe3 155.42(10) . . ?
C7 Fe2 Fe3 97.06(10) . 2 ?
C7 Fe2 C1 123.80(11) . . ?
Fe2 Fe3 Fe1 60.708(17) 2 . ?
Fe2 Fe3 Fe1 61.972(17) . . ?
Fe2 Fe3 Fe2 92.62(2) 2 . ?
Fe3 Fe3 Fe1 90.369(14) 2 . ?
Fe3 Fe3 Fe2 59.627(18) 2 . ?
Fe3 Fe3 Fe2 61.153(18) 2 2 ?
C8 Fe3 Fe1 138.99(9) . . ?
C8 Fe3 Fe2 92.64(6) . 2 ?
C8 Fe3 Fe2 91.45(6) . . ?
C8 Fe3 Fe3 48.62(9) . 2 ?
C1 Fe3 Fe1 44.03(9) . . ?
C1 Fe3 Fe2 45.919(14) . . ?
C1 Fe3 Fe2 46.766(14) . 2 ?
C1 Fe3 Fe3 46.34(9) . 2 ?
C1 Fe3 C8 94.96(12) . . ?
C10 Fe3 Fe1 115.74(10) . . ?
C10 Fe3 Fe2 88.21(10) . 2 ?
C10 Fe3 Fe2 176.54(10) . . ?
C10 Fe3 Fe3 123.57(10) . 2 ?
C10 Fe3 C8 91.87(12) . . ?
C10 Fe3 C1 134.64(10) . . ?
C10 Fe3 C9 89.37(15) . . ?
C9 Fe3 Fe1 109.11(12) . . ?
C9 Fe3 Fe2 89.07(11) . . ?
C9 Fe3 Fe2 166.82(11) . 2 ?
C9 Fe3 Fe3 130.00(11) . 2 ?
C9 Fe3 C8 100.39(13) . . ?
C9 Fe3 C1 132.81(11) . . ?
Fe4 Fe4 Fe5 89.682(14) 2_656 . ?
Fe4 Fe4 Fe6 62.557(18) 2_656 . ?
Fe4 Fe4 Fe6 59.902(18) 2_656 2_656 ?
Fe5 Fe4 Fe6 57.892(16) . 2_656 ?
Fe6 Fe4 Fe5 57.634(16) . . ?
Fe6 Fe4 Fe6 88.47(2) . 2_656 ?
C11 Fe4 Fe4 46.11(9) . 2_656 ?
C11 Fe4 Fe5 43.58(9) . . ?
C11 Fe4 Fe6 45.014(15) . . ?
C11 Fe4 Fe6 43.502(13) . 2_656 ?
C12 Fe4 Fe4 104.51(11) . 2_656 ?
C12 Fe4 Fe5 134.91(10) . . ?
C12 Fe4 Fe6 164.17(11) . . ?
C12 Fe4 Fe6 92.49(10) . 2_656 ?
C12 Fe4 C11 133.21(11) . . ?
C12 Fe4 C13 94.99(15) . . ?
C13 Fe4 Fe4 158.53(10) . 2_656 ?
C13 Fe4 Fe5 69.93(10) . . ?
C13 Fe4 Fe6 111.06(10) . 2_656 ?
C13 Fe4 Fe6 99.41(10) . . ?
C13 Fe4 C11 113.18(14) . . ?
C14 Fe4 Fe4 90.69(10) . 2_656 ?
C14 Fe4 Fe5 133.43(10) . . ?
C14 Fe4 Fe6 150.09(10) . 2_656 ?
C14 Fe4 Fe6 81.74(10) . . ?
C14 Fe4 C11 120.01(11) . . ?
C14 Fe4 C12 89.70(14) . . ?
C14 Fe4 C13 98.43(14) . . ?
Fe5 Fe5 Fe4 90.312(14) 2_656 . ?
Fe5 Fe5 Fe6 61.436(19) 2_656 . ?
Fe5 Fe5 Fe6 59.745(18) 2_656 2_656 ?
Fe6 Fe5 Fe4 61.392(17) 2_656 . ?
Fe6 Fe5 Fe4 60.197(17) . . ?
Fe6 Fe5 Fe6 92.09(2) . 2_656 ?
C18 Fe5 Fe4 138.88(9) . . ?
C18 Fe5 Fe5 48.57(8) . 2_656 ?
C18 Fe5 Fe6 91.80(6) . 2_656 ?
C18 Fe5 Fe6 93.12(6) . . ?
C11 Fe5 Fe4 43.57(9) . . ?
C11 Fe5 Fe5 46.74(9) . 2_656 ?
C11 Fe5 Fe6 45.608(14) . 2_656 ?
C11 Fe5 Fe6 46.536(14) . . ?
C11 Fe5 C18 95.31(12) . . ?
C20 Fe5 Fe4 114.90(10) . . ?
C20 Fe5 Fe5 121.52(11) . 2_656 ?
C20 Fe5 Fe6 85.84(10) . . ?
C20 Fe5 Fe6 176.29(10) . 2_656 ?
C20 Fe5 C18 91.39(12) . . ?
C20 Fe5 C11 132.12(10) . . ?
C20 Fe5 C19 87.81(14) . . ?
C19 Fe5 Fe4 114.56(11) . . ?
C19 Fe5 Fe5 129.93(10) . 2_656 ?
C19 Fe5 Fe6 93.71(10) . 2_656 ?
C19 Fe5 Fe6 168.56(11) . . ?
C19 Fe5 C18 96.54(13) . . ?
C19 Fe5 C11 137.89(11) . . ?
Fe4 Fe6 Fe4 57.54(2) . 2_656 ?
Fe5 Fe6 Fe4 60.717(17) 2_656 2_656 ?
Fe5 Fe6 Fe4 89.398(19) . 2_656 ?
Fe5 Fe6 Fe4 89.976(19) 2_656 . ?
Fe5 Fe6 Fe4 62.169(17) . . ?
Fe5 Fe6 Fe5 58.82(2) . 2_656 ?
C11 Fe6 Fe4 43.20(9) . 2_656 ?
C11 Fe6 Fe4 44.69(9) . . ?
C11 Fe6 Fe5 46.20(9) . . ?
C11 Fe6 Fe5 45.28(9) . 2_656 ?
C15 Fe6 Fe4 148.64(10) . . ?
C15 Fe6 Fe4 135.36(10) . 2_656 ?
C15 Fe6 Fe5 80.08(10) . 2_656 ?
C15 Fe6 Fe5 87.55(10) . . ?
C15 Fe6 C11 119.22(16) . . ?
C15 Fe6 C16 91.08(14) . . ?
C15 Fe6 C17 93.04(14) . . ?
C16 Fe6 Fe4 120.21(11) . . ?
C16 Fe6 Fe4 83.85(10) . 2_656 ?
C16 Fe6 Fe5 110.11(11) . 2_656 ?
C16 Fe6 Fe5 168.91(11) . . ?
C16 Fe6 C11 126.53(13) . . ?
C16 Fe6 C17 94.89(15) . . ?
C17 Fe6 Fe4 83.01(10) . . ?
C17 Fe6 Fe4 131.54(10) . 2_656 ?
C17 Fe6 Fe5 154.06(11) . 2_656 ?
C17 Fe6 Fe5 96.17(10) . . ?
C17 Fe6 C11 123.24(11) . . ?
Fe3 C8 Fe3 82.75(17) . 2 ?
O7 C8 Fe3 138.62(9) . 2 ?
O7 C8 Fe3 138.62(9) . . ?
Fe1 C1 Fe1 88.89(18) 2 . ?
Fe1 C1 Fe2 90.45(9) . 2 ?
Fe1 C1 Fe2 93.51(9) . . ?
Fe1 C1 Fe2 90.45(9) 2 . ?
Fe1 C1 Fe2 93.51(9) 2 2 ?
Fe1 C1 Fe3 91.90(2) . . ?
Fe1 C1 Fe3 178.97(14) 2 . ?
Fe1 C1 Fe3 178.97(14) . 2 ?
Fe1 C1 Fe3 91.90(2) 2 2 ?
Fe2 C1 Fe2 174.4(2) . 2 ?
Fe3 C1 Fe2 88.83(10) . . ?
Fe3 C1 Fe2 88.83(10) 2 2 ?
Fe3 C1 Fe2 87.15(9) . 2 ?
Fe3 C1 Fe2 87.15(9) 2 . ?
Fe3 C1 Fe3 87.33(18) . 2 ?
Fe5 C18 Fe5 82.86(17) . 2_656 ?
O16 C18 Fe5 138.57(8) . 2_656 ?
O16 C18 Fe5 138.57(8) . . ?
Fe4 C11 Fe4 87.78(17) . 2_656 ?
Fe4 C11 Fe6 90.29(9) . . ?
Fe4 C11 Fe6 90.29(9) 2_656 2_656 ?
Fe4 C11 Fe6 93.30(9) . 2_656 ?
Fe4 C11 Fe6 93.30(9) 2_656 . ?
Fe5 C11 Fe4 92.85(2) 2_656 2_656 ?
Fe5 C11 Fe4 92.85(2) . . ?
Fe5 C11 Fe4 179.15(13) . 2_656 ?
Fe5 C11 Fe4 179.15(13) 2_656 . ?
Fe5 C11 Fe5 86.52(17) 2_656 . ?
Fe5 C11 Fe6 87.26(9) . . ?
Fe5 C11 Fe6 87.26(9) 2_656 2_656 ?
Fe5 C11 Fe6 89.11(10) 2_656 . ?
Fe5 C11 Fe6 89.11(10) . 2_656 ?
Fe6 C11 Fe6 175.0(2) . 2_656 ?
O13 C15 Fe6 176.1(3) . . ?
O14 C16 Fe6 173.5(3) . . ?
O10 C12 Fe4 177.2(3) . . ?
O11 C13 Fe4 167.3(3) . . ?
O9 C10 Fe3 177.4(3) . . ?
O3 C4 Fe1 176.5(3) . . ?
O4 C5 Fe2 172.9(3) . . ?
O15 C17 Fe6 178.6(3) . . ?
O2 C3 Fe1 168.2(3) . . ?
O5 C6 Fe2 176.8(3) . . ?
O18 C20 Fe5 176.0(3) . . ?
O8 C9 Fe3 176.5(3) . . ?
O12 C14 Fe4 178.0(3) . . ?
O6 C7 Fe2 177.7(3) . . ?
O1 C2 Fe1 178.4(3) . . ?
O17 C19 Fe5 175.9(3) . . ?
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 Fe1 2.6469(9) 2 ?
Fe1 Fe2 2.7703(6) . ?
Fe1 Fe2 2.6999(6) 2 ?
Fe1 Fe3 2.7178(6) . ?
Fe1 C1 1.890(3) . ?
Fe1 C4 1.814(4) . ?
Fe1 C3 1.814(3) . ?
Fe1 C2 1.790(3) . ?
Fe2 Fe3 2.6224(6) 2 ?
Fe2 Fe3 2.6624(6) . ?
Fe2 C1 1.9129(5) . ?
Fe2 C5 1.810(3) . ?
Fe2 C6 1.792(3) . ?
Fe2 C7 1.811(3) . ?
Fe3 Fe3 2.6116(9) 2 ?
Fe3 C8 1.975(3) . ?
Fe3 C1 1.891(3) . ?
Fe3 C10 1.793(3) . ?
Fe3 C9 1.798(3) . ?
Fe4 Fe4 2.6335(9) 2_656 ?
Fe4 Fe5 2.7519(6) . ?
Fe4 Fe6 2.7003(6) . ?
Fe4 Fe6 2.7699(6) 2_656 ?
Fe4 C11 1.899(3) . ?
Fe4 C12 1.808(3) . ?
Fe4 C13 1.815(3) . ?
Fe4 C14 1.785(3) . ?
Fe5 Fe5 2.6032(9) 2_656 ?
Fe5 Fe6 2.6725(7) 2_656 ?
Fe5 Fe6 2.6284(6) . ?
Fe5 C18 1.967(3) . ?
Fe5 C11 1.899(3) . ?
Fe5 C20 1.788(3) . ?
Fe5 C19 1.799(3) . ?
Fe6 C11 1.9099(5) . ?
Fe6 C15 1.798(3) . ?
Fe6 C16 1.806(3) . ?
Fe6 C17 1.815(3) . ?
O1 C2 1.148(4) . ?
O7 C8 1.160(5) . ?
O13 C15 1.140(4) . ?
O12 C14 1.149(4) . ?
O16 C18 1.158(5) . ?
O5 C6 1.143(4) . ?
O2 C3 1.142(4) . ?
O15 C17 1.130(4) . ?
O6 C7 1.136(4) . ?
O11 C13 1.139(4) . ?
O14 C16 1.141(4) . ?
O18 C20 1.139(4) . ?
O17 C19 1.139(4) . ?
O9 C10 1.132(4) . ?
O4 C5 1.138(4) . ?
O3 C4 1.134(4) . ?
O10 C12 1.143(4) . ?
O8 C9 1.135(4) . ?
