#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:07:26 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180124 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/22/7102234.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_7102234
loop_
_publ_author_name
'Figueira-Duarte, Teresa M'
'Lloveras, Vega'
'Vidal-Gancedo, José'
'Gégout, Aline'
'Delavaux-Nicot, Béatrice'
'Welter, Richard'
'Veciana, Jaume'
'Rovira, Concepció'
'Nierengarten, Jean-François'
_publ_section_title
;
 Changes in electronic couplings of mixed-valence systems due to
 through-space intramolecular interactions.
;
_journal_issue                   42
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4345
_journal_page_last               4347
_journal_paper_doi               10.1039/b707522g
_journal_year                    2007
_chemical_formula_moiety         'C32 H28 Fe2 O4'
_chemical_formula_sum            'C32 H28 Fe2 O4'
_chemical_formula_weight         588.24
_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                108.25(5)
_cell_angle_beta                 93.06(5)
_cell_angle_gamma                93.80(5)
_cell_formula_units_Z            2
_cell_length_a                   9.6870(3)
_cell_length_b                   11.4770(4)
_cell_length_c                   12.5620(5)
_cell_measurement_reflns_used    4852
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     1319.4(4)
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'π 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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.1021
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_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            11644
_diffrn_reflns_theta_full        30.12
_diffrn_reflns_theta_max         30.12
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    1.136
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         7706
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.1234
_refine_ls_R_factor_gt           0.0534
_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)+(0.0792P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1594
_reflns_number_gt                4332
_reflns_number_total             7706
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b707522g.txt
_cod_data_source_block           shelxl
_cod_database_code               7102234
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 0.48450(4) 0.74546(4) -0.03538(4) 0.02719(14) Uani 1 1 d . . .
Fe2 Fe 1.01482(4) 0.09885(4) 0.30201(4) 0.03116(15) Uani 1 1 d . . .
O1 O 0.9125(3) 0.6353(2) 0.2229(2) 0.0439(6) Uani 1 1 d . . .
O2 O 0.9251(3) 0.4593(2) 0.2614(3) 0.0708(9) Uani 1 1 d . . .
C1 C 0.4698(4) 0.6894(3) 0.1034(3) 0.0431(9) Uani 1 1 d . . .
H1 H 0.5418 0.6579 0.1379 0.052 Uiso 1 1 calc . . .
C2 C 0.3699(4) 0.6193(3) 0.0167(3) 0.0414(9) Uani 1 1 d . . .
H2 H 0.3626 0.5324 -0.0171 0.050 Uiso 1 1 calc . . .
C3 C 0.2822(3) 0.7023(3) -0.0107(3) 0.0415(9) Uani 1 1 d . . .
H3 H 0.2062 0.6805 -0.0662 0.050 Uiso 1 1 calc . . .
C4 C 0.3282(3) 0.8227(3) 0.0592(3) 0.0380(8) Uani 1 1 d . . .
H4 H 0.2885 0.8961 0.0589 0.046 Uiso 1 1 calc . . .
C5 C 0.4432(4) 0.8152(3) 0.1294(3) 0.0408(8) Uani 1 1 d . . .
H5 H 0.4942 0.8826 0.1848 0.049 Uiso 1 1 calc . . .
C6 C 0.6808(3) 0.7217(3) -0.0865(3) 0.0299(7) Uani 1 1 d . . .
C7 C 0.6542(3) 0.8490(3) -0.0559(3) 0.0328(8) Uani 1 1 d . . .
H7 H 0.7051 0.9150 0.0011 0.039 Uiso 1 1 calc . . .
C8 C 0.5392(3) 0.8587(3) -0.1255(3) 0.0351(8) Uani 1 1 d . . .
H8 H 0.4990 0.9328 -0.1227 0.042 Uiso 1 1 calc . . .
C9 C 0.4936(3) 0.7402(3) -0.2000(3) 0.0377(8) Uani 1 1 d . . .
H9 H 0.4188 0.7212 -0.2564 0.045 Uiso 1 1 calc . . .
C10 C 0.5790(3) 0.6549(3) -0.1756(3) 0.0332(7) Uani 1 1 d . . .
H10 H 0.5704 0.5683 -0.2120 0.040 Uiso 1 1 calc . . .
C11 C 0.7894(3) 0.6689(3) -0.0414(3) 0.0311(7) Uani 1 1 d . . .
C12 C 0.8776(3) 0.6164(3) -0.0100(3) 0.0314(7) Uani 1 1 d . . .
C13 C 0.9776(3) 0.5536(2) 0.0322(3) 0.0278(7) Uani 1 1 d . . .
C14 C 1.0298(3) 0.6106(3) 0.1537(3) 0.0399(9) Uani 1 1 d . . .
H14A H 1.0882 0.5540 0.1772 0.048 Uiso 1 1 calc . . .
H14B H 1.0874 0.6884 0.1637 0.048 Uiso 1 1 calc . . .
C15 C 0.8669(4) 0.5493(3) 0.2665(3) 0.0414(9) Uani 1 1 d . . .
C16 C 0.7352(4) 0.5793(4) 0.3204(4) 0.0545(10) Uani 1 1 d . . .
H16A H 0.6625 0.5129 0.2843 0.082 Uiso 1 1 calc . . .
H16B H 0.7074 0.6567 0.3121 0.082 Uiso 1 1 calc . . .
H16C H 0.7489 0.5880 0.4005 0.082 Uiso 1 1 calc . . .
C17 C 0.8509(3) 0.1342(3) 0.2135(3) 0.0385(8) Uani 1 1 d . . .
H17 H 0.8144 0.2119 0.2264 0.046 Uiso 1 1 calc . . .
C18 C 0.9561(4) 0.0893(4) 0.1416(3) 0.0473(10) Uani 1 1 d . . .
H18 H 1.0021 0.1312 0.0974 0.057 Uiso 1 1 calc . . .
C19 C 0.9809(4) -0.0291(4) 0.1468(3) 0.0499(10) Uani 1 1 d . . .
H19 H 1.0470 -0.0801 0.1071 0.060 Uiso 1 1 calc . . .
C20 C 0.8905(3) -0.0586(3) 0.2214(3) 0.0391(8) Uani 1 1 d . . .
H20 H 0.8851 -0.1327 0.2402 0.047 Uiso 1 1 calc . . .
C21 C 0.8086(3) 0.0431(3) 0.2636(3) 0.0299(7) Uani 1 1 d . . .
C22 C 1.0862(5) 0.2622(4) 0.4166(4) 0.0628(12) Uani 1 1 d . . .
H22 H 1.0471 0.3382 0.4260 0.075 Uiso 1 1 calc . . .
C23 C 1.0499(4) 0.1779(5) 0.4723(3) 0.0605(12) Uani 1 1 d . . .
H23 H 0.9831 0.1868 0.5264 0.073 Uiso 1 1 calc . . .
C24 C 1.1308(4) 0.0771(5) 0.4336(4) 0.0697(14) Uani 1 1 d . . .
H24 H 1.1275 0.0058 0.4567 0.084 Uiso 1 1 calc . . .
C25 C 1.2186(4) 0.1013(5) 0.3533(4) 0.0648(13) Uani 1 1 d . . .
H25 H 1.2838 0.0492 0.3136 0.078 Uiso 1 1 calc . . .
C26 C 1.1902(4) 0.2163(4) 0.3442(4) 0.0586(12) Uani 1 1 d . . .
H26 H 1.2335 0.2563 0.2974 0.070 Uiso 1 1 calc . . .
C27 C 0.7072(3) 0.0491(3) 0.3425(3) 0.0278(7) Uani 1 1 d . . .
C28 C 0.6221(3) 0.0489(3) 0.4087(3) 0.0301(7) Uani 1 1 d . . .
C29 C 0.5271(3) 0.0520(3) 0.4921(3) 0.0287(7) Uani 1 1 d . . .
C30 C 0.4894(3) 0.1756(3) 0.5643(3) 0.0401(9) Uani 1 1 d . . .
H30A H 0.4156 0.2041 0.5232 0.048 Uiso 1 1 calc . A 1
H30B H 0.4523 0.1674 0.6338 0.048 Uiso 1 1 calc . B 1
O3 O 0.6089(10) 0.2667(8) 0.5941(9) 0.0532(5) Uiso 0.30 1 d P C 1
C31 C 0.6332(15) 0.3526(12) 0.5462(13) 0.0532(5) Uiso 0.30 1 d P C 1
O5 O 0.5467(9) 0.3713(8) 0.4818(8) 0.0532(5) Uiso 0.30 1 d P C 1
C33 C 0.7863(15) 0.4155(13) 0.5863(14) 0.0532(5) Uiso 0.30 1 d P C 1
H33A H 0.8431 0.3977 0.5218 0.080 Uiso 0.30 1 calc P D 1
H33B H 0.8268 0.3828 0.6430 0.080 Uiso 0.30 1 calc P E 1
H33C H 0.7834 0.5048 0.6188 0.080 Uiso 0.30 1 calc P F 1
O4 O 0.5527(4) 0.2760(3) 0.5409(4) 0.0532(5) Uiso 0.70 1 d P C 2
C32 C 0.6849(6) 0.3091(6) 0.5828(6) 0.0532(5) Uiso 0.70 1 d P C 2
O6 O 0.7463(4) 0.2574(3) 0.6365(3) 0.0532(5) Uiso 0.70 1 d P C 2
C34 C 0.7434(6) 0.4189(6) 0.5497(6) 0.0532(5) Uiso 0.70 1 d P C 2
H34A H 0.7690 0.4892 0.6177 0.080 Uiso 0.70 1 calc P G 2
H34B H 0.6729 0.4410 0.5022 0.080 Uiso 0.70 1 calc P H 2
H34C H 0.8256 0.3969 0.5081 0.080 Uiso 0.70 1 calc P I 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'
Fe Fe 0.3463 0.8444 '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'
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
C8 Fe1 C7 40.51(13) .
C8 Fe1 C10 68.29(13) .
C7 Fe1 C10 68.83(13) .
C8 Fe1 C5 121.11(14) .
C7 Fe1 C5 106.59(15) .
C10 Fe1 C5 160.81(14) .
C8 Fe1 C6 68.56(13) .
C7 Fe1 C6 41.09(12) .
C10 Fe1 C6 41.05(13) .
C5 Fe1 C6 123.38(15) .
C8 Fe1 C1 157.32(15) .
C7 Fe1 C1 122.16(15) .
C10 Fe1 C1 124.82(14) .
C5 Fe1 C1 40.67(14) .
C6 Fe1 C1 108.03(14) .
C8 Fe1 C4 106.57(14) .
C7 Fe1 C4 122.00(13) .
C10 Fe1 C4 158.08(15) .
C5 Fe1 C4 40.21(15) .
C6 Fe1 C4 158.92(13) .
C1 Fe1 C4 68.10(15) .
C8 Fe1 C3 123.01(15) .
C7 Fe1 C3 158.37(14) .
C10 Fe1 C3 123.30(15) .
C5 Fe1 C3 67.77(16) .
C6 Fe1 C3 159.42(13) .
C1 Fe1 C3 68.10(16) .
C4 Fe1 C3 40.30(14) .
C8 Fe1 C2 160.07(16) .
C7 Fe1 C2 158.75(15) .
C10 Fe1 C2 109.14(14) .
C5 Fe1 C2 67.99(15) .
C6 Fe1 C2 123.40(13) .
C1 Fe1 C2 40.41(15) .
C4 Fe1 C2 68.01(13) .
C3 Fe1 C2 40.58(14) .
C8 Fe1 C9 40.42(14) .
C7 Fe1 C9 68.25(15) .
C10 Fe1 C9 40.43(13) .
C5 Fe1 C9 156.89(14) .
C6 Fe1 C9 68.47(14) .
C1 Fe1 C9 161.11(14) .
C4 Fe1 C9 121.97(15) .
C3 Fe1 C9 108.26(15) .
C2 Fe1 C9 124.83(16) .
C22 Fe2 C17 105.96(18) .
C22 Fe2 C18 120.28(19) .
C17 Fe2 C18 40.77(14) .
C22 Fe2 C26 40.64(17) .
C17 Fe2 C26 120.58(18) .
C18 Fe2 C26 104.73(17) .
C22 Fe2 C19 156.43(18) .
C17 Fe2 C19 68.66(16) .
C18 Fe2 C19 40.77(16) .
C26 Fe2 C19 120.87(17) .
C22 Fe2 C24 67.8(2) .
C17 Fe2 C24 159.63(18) .
C18 Fe2 C24 159.31(19) .
C26 Fe2 C24 68.22(18) .
C19 Fe2 C24 124.8(2) .
C22 Fe2 C25 68.2(2) .
C17 Fe2 C25 156.59(17) .
C18 Fe2 C25 121.04(17) .
C26 Fe2 C25 40.33(18) .
C19 Fe2 C25 107.13(18) .
C24 Fe2 C25 41.16(18) .
C22 Fe2 C21 123.10(16) .
C17 Fe2 C21 41.12(13) .
C18 Fe2 C21 68.94(14) .
C26 Fe2 C21 158.05(17) .
C19 Fe2 C21 68.83(14) .
C24 Fe2 C21 124.72(16) .
C25 Fe2 C21 160.84(18) .
C22 Fe2 C20 160.82(16) .
C17 Fe2 C20 68.91(15) .
C18 Fe2 C20 68.67(16) .
C26 Fe2 C20 158.03(16) .
C19 Fe2 C20 40.66(15) .
C24 Fe2 C20 110.20(18) .
C25 Fe2 C20 123.83(18) .
C21 Fe2 C20 41.05(13) .
C22 Fe2 C23 40.17(18) .
C17 Fe2 C23 122.39(19) .
C18 Fe2 C23 156.8(2) .
C26 Fe2 C23 68.18(17) .
C19 Fe2 C23 161.8(2) .
C24 Fe2 C23 40.50(19) .
C25 Fe2 C23 68.68(19) .
C21 Fe2 C23 108.96(15) .
C20 Fe2 C23 125.86(17) .
C15 O1 C14 117.9(3) .
C2 C1 C5 107.7(3) .
C2 C1 Fe1 70.0(2) .
C5 C1 Fe1 69.6(2) .
C2 C1 H1 126.2 .
C5 C1 H1 126.2 .
Fe1 C1 H1 125.8 .
C1 C2 C3 107.9(3) .
C1 C2 Fe1 69.58(19) .
C3 C2 Fe1 69.70(18) .
C1 C2 H2 126.1 .
C3 C2 H2 126.1 .
Fe1 C2 H2 126.2 .
C4 C3 C2 107.9(3) .
C4 C3 Fe1 69.72(18) .
C2 C3 Fe1 69.72(18) .
C4 C3 H3 126.0 .
C2 C3 H3 126.0 .
Fe1 C3 H3 126.1 .
C5 C4 C3 108.2(3) .
C5 C4 Fe1 69.71(19) .
C3 C4 Fe1 69.98(18) .
C5 C4 H4 125.9 .
C3 C4 H4 125.9 .
Fe1 C4 H4 126.0 .
C4 C5 C1 108.3(3) .
C4 C5 Fe1 70.1(2) .
C1 C5 Fe1 69.8(2) .
C4 C5 H5 125.8 .
C1 C5 H5 125.8 .
Fe1 C5 H5 125.9 .
C11 C6 C10 125.2(3) .
C11 C6 C7 127.7(3) .
C10 C6 C7 107.1(3) .
C11 C6 Fe1 128.1(2) .
C10 C6 Fe1 69.32(17) .
C7 C6 Fe1 69.18(17) .
C8 C7 C6 107.9(3) .
C8 C7 Fe1 69.61(17) .
C6 C7 Fe1 69.74(16) .
C8 C7 H7 126.1 .
C6 C7 H7 126.1 .
Fe1 C7 H7 126.2 .
C7 C8 C9 108.9(3) .
C7 C8 Fe1 69.88(19) .
C9 C8 Fe1 70.55(19) .
C7 C8 H8 125.6 .
C9 C8 H8 125.6 .
Fe1 C8 H8 125.6 .
C8 C9 C10 108.0(3) .
C8 C9 Fe1 69.0(2) .
C10 C9 Fe1 69.3(2) .
C8 C9 H9 126.0 .
C10 C9 H9 126.0 .
Fe1 C9 H9 127.2 .
C9 C10 C6 108.2(3) .
C9 C10 Fe1 70.29(19) .
C6 C10 Fe1 69.64(18) .
C9 C10 H10 125.9 .
C6 C10 H10 125.9 .
Fe1 C10 H10 125.7 .
C12 C11 C6 175.0(3) .
C11 C12 C13 176.7(4) .
C13 C13 C12 122.3(4) 2_765
C13 C13 C14 121.3(4) 2_765
C12 C13 C14 116.4(3) .
O1 C14 C13 109.6(3) .
O1 C14 H14A 109.8 .
C13 C14 H14A 109.8 .
O1 C14 H14B 109.8 .
C13 C14 H14B 109.8 .
H14A C14 H14B 108.2 .
O2 C15 O1 123.5(3) .
O2 C15 C16 124.9(4) .
O1 C15 C16 111.5(3) .
C15 C16 H16A 109.5 .
C15 C16 H16B 109.5 .
H16A C16 H16B 109.5 .
C15 C16 H16C 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
C18 C17 C21 108.4(3) .
C18 C17 Fe2 69.9(2) .
C21 C17 Fe2 70.03(19) .
C18 C17 H17 125.8 .
C21 C17 H17 125.8 .
Fe2 C17 H17 125.9 .
C17 C18 C19 108.0(3) .
C17 C18 Fe2 69.4(2) .
C19 C18 Fe2 69.7(2) .
C17 C18 H18 126.0 .
C19 C18 H18 126.0 .
Fe2 C18 H18 126.5 .
C18 C19 C20 108.4(3) .
C18 C19 Fe2 69.5(2) .
C20 C19 Fe2 70.0(2) .
C18 C19 H19 125.8 .
C20 C19 H19 125.8 .
Fe2 C19 H19 126.3 .
C19 C20 C21 107.9(3) .
C19 C20 Fe2 69.3(2) .
C21 C20 Fe2 69.39(17) .
C19 C20 H20 126.0 .
C21 C20 H20 126.0 .
Fe2 C20 H20 126.8 .
C27 C21 C17 128.1(3) .
C27 C21 C20 124.7(3) .
C17 C21 C20 107.2(3) .
C27 C21 Fe2 125.7(2) .
C17 C21 Fe2 68.85(18) .
C20 C21 Fe2 69.55(17) .
C23 C22 C26 109.1(4) .
C23 C22 Fe2 70.7(2) .
C26 C22 Fe2 70.1(2) .
C23 C22 H22 125.5 .
C26 C22 H22 125.5 .
Fe2 C22 H22 125.3 .
C22 C23 C24 107.5(4) .
C22 C23 Fe2 69.1(2) .
C24 C23 Fe2 69.5(3) .
C22 C23 H23 126.3 .
C24 C23 H23 126.3 .
Fe2 C23 H23 126.7 .
C23 C24 C25 108.1(4) .
C23 C24 Fe2 70.0(2) .
C25 C24 Fe2 69.5(2) .
C23 C24 H24 126.0 .
C25 C24 H24 126.0 .
Fe2 C24 H24 126.1 .
C26 C25 C24 107.2(4) .
C26 C25 Fe2 69.6(2) .
C24 C25 Fe2 69.4(2) .
C26 C25 H25 126.4 .
C24 C25 H25 126.4 .
Fe2 C25 H25 126.1 .
C25 C26 C22 108.1(4) .
C25 C26 Fe2 70.0(2) .
C22 C26 Fe2 69.3(2) .
C25 C26 H26 125.9 .
C22 C26 H26 125.9 .
Fe2 C26 H26 126.3 .
C28 C27 C21 177.1(3) .
C27 C28 C29 176.7(3) .
C29 C29 C28 121.6(3) 2_656
C29 C29 C30 120.2(4) 2_656
C28 C29 C30 118.2(3) .
O4 C30 O3 35.8(4) .
O4 C30 C29 115.0(3) .
O3 C30 C29 111.5(4) .
O4 C30 H30A 75.1 .
O3 C30 H30A 109.3 .
C29 C30 H30A 109.3 .
O4 C30 H30B 131.6 .
O3 C30 H30B 109.3 .
C29 C30 H30B 109.3 .
H30A C30 H30B 108.0 .
C31 O3 C30 124.9(11) .
O5 C31 O3 121.1(13) .
O5 C31 C33 130.2(14) .
O3 C31 C33 108.7(14) .
C31 C33 H33A 109.5 .
C31 C33 H33B 109.5 .
H33A C33 H33B 109.5 .
C31 C33 H33C 109.5 .
H33A C33 H33C 109.5 .
H33B C33 H33C 109.5 .
C32 O4 C30 115.6(5) .
O6 C32 O4 123.5(6) .
O6 C32 C34 126.0(6) .
O4 C32 C34 110.5(6) .
C32 C34 H34A 109.5 .
C32 C34 H34B 109.5 .
H34A C34 H34B 109.5 .
C32 C34 H34C 109.5 .
H34A C34 H34C 109.5 .
H34B C34 H34C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C8 2.036(3) .
Fe1 C7 2.040(3) .
Fe1 C10 2.043(3) .
Fe1 C5 2.045(4) .
Fe1 C6 2.047(3) .
Fe1 C1 2.047(4) .
Fe1 C4 2.049(3) .
Fe1 C3 2.053(3) .
Fe1 C2 2.053(3) .
Fe1 C9 2.056(4) .
Fe2 C22 2.024(4) .
Fe2 C17 2.026(4) .
Fe2 C18 2.032(4) .
Fe2 C26 2.034(4) .
Fe2 C19 2.034(4) .
Fe2 C24 2.038(4) .
Fe2 C25 2.039(4) .
Fe2 C21 2.041(3) .
Fe2 C20 2.043(3) .
Fe2 C23 2.045(4) .
O1 C15 1.333(4) .
O1 C14 1.456(4) .
O2 C15 1.195(4) .
C1 C2 1.416(5) .
C1 C5 1.422(5) .
C1 H1 0.9500 .
C2 C3 1.424(5) .
C2 H2 0.9500 .
C3 C4 1.413(5) .
C3 H3 0.9500 .
C4 C5 1.407(5) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C11 1.425(4) .
C6 C10 1.434(5) .
C6 C7 1.434(4) .
C7 C8 1.411(5) .
C7 H7 0.9500 .
C8 C9 1.414(5) .
C8 H8 0.9500 .
C9 C10 1.417(4) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 C12 1.196(4) .
C12 C13 1.421(4) .
C13 C13 1.356(6) 2_765
C13 C14 1.504(5) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.486(5) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.413(5) .
C17 C21 1.428(5) .
C17 H17 0.9500 .
C18 C19 1.417(6) .
C18 H18 0.9500 .
C19 C20 1.417(5) .
C19 H19 0.9500 .
C20 C21 1.432(4) .
C20 H20 0.9500 .
C21 C27 1.422(4) .
C22 C23 1.397(6) .
C22 C26 1.409(6) .
C22 H22 0.9500 .
C23 C24 1.413(6) .
C23 H23 0.9500 .
C24 C25 1.433(6) .
C24 H24 0.9500 .
C25 C26 1.404(6) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C28 1.202(4) .
C28 C29 1.425(4) .
C29 C29 1.347(6) 2_656
C29 C30 1.506(4) .
C30 O4 1.388(5) .
C30 O3 1.457(10) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
O3 C31 1.321(18) .
C31 O5 1.210(17) .
C31 C33 1.59(2) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
O4 C32 1.341(7) .
C32 O6 1.190(7) .
C32 C34 1.530(9) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
