#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:00:57 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178764 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/18/4101878.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_4101878
loop_
_publ_author_name
'David E. Herbert'
'Joe B. Gilroy'
'Anne Staubitz'
'Mairi F. Haddow'
'Jeremy N. Harvey'
'Ian Manners'
_publ_section_title
;
 Strain-Induced Cleavage of Carbon-Carbon Bonds: Bridge Rupture Reactions
 of Group 8 Dicarba[2]metallocenophanes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1988
_journal_page_last               1998
_journal_paper_doi               10.1021/ja9087049
_journal_volume                  132
_journal_year                    2010
_chemical_absolute_configuration uk
_chemical_formula_moiety         'C20 H28 Fe'
_chemical_formula_sum            'C20 H28 Fe'
_chemical_formula_weight         324.27
_chemical_name_common            rac-1,1'-ditertbutylethylenylferrocene
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.722(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   31.1903(13)
_cell_length_b                   9.7393(4)
_cell_length_c                   8.3897(3)
_cell_measurement_reflns_used    3828
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.19
_cell_volume                     2525.44(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.809
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0733
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4409
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         33.81
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS v2 (Bruker AXS, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.269
_exptl_crystal_size_min          0.098
_refine_diff_density_max         1.040
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4409
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0592
_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)+(0.0704P)²+6.2880P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.1507
_reflns_number_gt                3699
_reflns_number_total             4409
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9087049_si_003.cif
_cod_data_source_block           Fe-tBu_rac_twin5
_cod_database_code               4101878
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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 0.83556(2) 1.09323(7) 0.45489(8) 0.01966(16) Uani 1 1 d . . .
C1 C 0.86065(16) 0.9281(6) 0.5625(6) 0.0237(10) Uani 1 1 d . . .
C2 C 0.89442(16) 1.0168(6) 0.5246(6) 0.0234(10) Uani 1 1 d . . .
H2 H 0.9156 0.9939 0.4575 0.028 Uiso 1 1 calc R . .
C3 C 0.89126(18) 1.1454(6) 0.6040(7) 0.0271(11) Uani 1 1 d . . .
H3 H 0.9095 1.2228 0.5974 0.033 Uiso 1 1 calc R . .
C4 C 0.85581(18) 1.1368(6) 0.6952(6) 0.0254(11) Uani 1 1 d . . .
H4 H 0.8461 1.2075 0.7597 0.031 Uiso 1 1 calc R . .
C5 C 0.83765(18) 1.0018(6) 0.6714(6) 0.0223(10) Uani 1 1 d . . .
H5 H 0.8141 0.9671 0.7202 0.027 Uiso 1 1 calc R . .
C6 C 0.84364(19) 0.7920(6) 0.4828(7) 0.0277(11) Uani 1 1 d . . .
H6 H 0.8153 0.7751 0.5225 0.033 Uiso 1 1 calc R . .
C7 C 0.83223(18) 0.8208(6) 0.2982(7) 0.0263(11) Uani 1 1 d . . .
H7 H 0.8606 0.8283 0.2557 0.032 Uiso 1 1 calc R . .
C8 C 0.81195(18) 0.9690(6) 0.2836(7) 0.0254(11) Uani 1 1 d . . .
C9 C 0.77709(19) 1.0263(8) 0.3529(7) 0.0353(15) Uani 1 1 d . . .
H9 H 0.7563 0.9767 0.4028 0.042 Uiso 1 1 calc R . .
C10 C 0.7787(2) 1.1734(8) 0.3344(7) 0.0372(16) Uani 1 1 d . . .
H10 H 0.7599 1.2383 0.3731 0.045 Uiso 1 1 calc R . .
C11 C 0.8137(2) 1.2034(7) 0.2475(7) 0.0322(13) Uani 1 1 d . . .
H11 H 0.8225 1.2921 0.2174 0.039 Uiso 1 1 calc R . .
C12 C 0.83337(18) 1.0764(6) 0.2137(6) 0.0237(11) Uani 1 1 d . . .
H12 H 0.8570 1.0658 0.1540 0.028 Uiso 1 1 calc R . .
C13 C 0.87314(18) 0.6707(5) 0.5489(7) 0.0226(10) Uani 1 1 d . . .
C14 C 0.8483(3) 0.5327(7) 0.5521(9) 0.0442(16) Uani 1 1 d . . .
H14A H 0.8690 0.4573 0.5745 0.066 Uiso 1 1 calc R . .
H14B H 0.8308 0.5176 0.4475 0.066 Uiso 1 1 calc R . .
H14C H 0.8294 0.5361 0.6363 0.066 Uiso 1 1 calc R . .
C15 C 0.9126(2) 0.6566(8) 0.4635(8) 0.0376(14) Uani 1 1 d . . .
H15A H 0.9252 0.7475 0.4504 0.056 Uiso 1 1 calc R . .
H15B H 0.9043 0.6150 0.3576 0.056 Uiso 1 1 calc R . .
H15C H 0.9341 0.5982 0.5273 0.056 Uiso 1 1 calc R . .
C16 C 0.8893(2) 0.6973(7) 0.7304(7) 0.0377(14) Uani 1 1 d . . .
H16A H 0.9076 0.7796 0.7412 0.057 Uiso 1 1 calc R . .
H16B H 0.9061 0.6182 0.7757 0.057 Uiso 1 1 calc R . .
H16C H 0.8644 0.7110 0.7884 0.057 Uiso 1 1 calc R . .
C17 C 0.8041(2) 0.7211(7) 0.1812(7) 0.0354(13) Uani 1 1 d . . .
C18 C 0.7900(2) 0.7978(9) 0.0222(8) 0.0413(16) Uani 1 1 d . . .
H18A H 0.7671 0.8635 0.0372 0.062 Uiso 1 1 calc R . .
H18B H 0.7792 0.7317 -0.0616 0.062 Uiso 1 1 calc R . .
H18C H 0.8149 0.8471 -0.0101 0.062 Uiso 1 1 calc R . .
C19 C 0.7660(2) 0.6608(11) 0.2482(9) 0.059(3) Uani 1 1 d . . .
H19A H 0.7497 0.6014 0.1673 0.089 Uiso 1 1 calc R . .
H19B H 0.7471 0.7350 0.2767 0.089 Uiso 1 1 calc R . .
H19C H 0.7761 0.6068 0.3444 0.089 Uiso 1 1 calc R . .
C20 C 0.8323(2) 0.5995(9) 0.1298(7) 0.0386(13) Uani 1 1 d . . .
H20A H 0.8139 0.5365 0.0597 0.058 Uiso 1 1 calc R . .
H20B H 0.8455 0.5502 0.2258 0.058 Uiso 1 1 calc R . .
H20C H 0.8551 0.6360 0.0717 0.058 Uiso 1 1 calc R . .
Fe2 Fe 1.0000 -0.08143(9) 0.0000 0.0159(2) Uani 1 2 d S . .
C21 C 0.97523(18) 0.0687(5) 0.1150(7) 0.0258(11) Uani 1 1 d . . .
C22 C 0.99816(19) -0.0204(7) 0.2287(7) 0.0298(13) Uani 1 1 d . . .
H22 H 1.0220 0.0053 0.3055 0.036 Uiso 1 1 calc R . .
C23 C 0.98030(19) -0.1532(7) 0.2109(7) 0.0322(13) Uani 1 1 d . . .
H23 H 0.9904 -0.2316 0.2721 0.039 Uiso 1 1 calc R . .
C24 C 0.94490(17) -0.1505(6) 0.0874(7) 0.0239(10) Uani 1 1 d . . .
H24 H 0.9273 -0.2265 0.0500 0.029 Uiso 1 1 calc R . .
C25 C 0.94029(16) -0.0126(6) 0.0286(6) 0.0224(10) Uani 1 1 d . . .
H25 H 0.9184 0.0201 -0.0522 0.027 Uiso 1 1 calc R . .
C27 C 0.96405(19) 0.3271(6) 0.1455(7) 0.0257(10) Uani 1 1 d U . .
C26A C 0.9949(3) 0.2080(8) 0.0885(11) 0.0167(14) Uani 0.648(9) 1 d PU . 1
H26A H 1.0232 0.2130 0.1603 0.020 Uiso 0.648(9) 1 calc PR . 1
C28A C 0.9922(3) 0.4532(9) 0.2051(13) 0.034(2) Uani 0.648(9) 1 d PU . 1
H28A H 1.0191 0.4217 0.2683 0.051 Uiso 0.648(9) 1 calc PR . 1
H28B H 0.9763 0.5113 0.2722 0.051 Uiso 0.648(9) 1 calc PR . 1
H28C H 0.9990 0.5060 0.1123 0.051 Uiso 0.648(9) 1 calc PR . 1
C29A C 0.9487(3) 0.2707(9) 0.3035(10) 0.0273(18) Uani 0.648(9) 1 d PU . 1
H29A H 0.9364 0.3459 0.3602 0.041 Uiso 0.648(9) 1 calc PR . 1
H29B H 0.9735 0.2315 0.3729 0.041 Uiso 0.648(9) 1 calc PR . 1
H29C H 0.9268 0.1995 0.2762 0.041 Uiso 0.648(9) 1 calc PR . 1
C30A C 0.9265(3) 0.3553(10) 0.0304(12) 0.0297(19) Uani 0.648(9) 1 d PU . 1
H30A H 0.9356 0.3893 -0.0696 0.045 Uiso 0.648(9) 1 calc PR . 1
H30B H 0.9086 0.4249 0.0742 0.045 Uiso 0.648(9) 1 calc PR . 1
H30C H 0.9096 0.2708 0.0084 0.045 Uiso 0.648(9) 1 calc PR . 1
C26B C 0.9766(5) 0.2144(13) 0.0276(18) 0.013(2) Uani 0.352(9) 1 d PU . 2
H26B H 0.9545 0.2143 -0.0705 0.015 Uiso 0.352(9) 1 calc PR . 2
C28B C 0.9470(5) 0.4644(15) 0.0384(19) 0.023(3) Uani 0.352(9) 1 d PU . 2
H28D H 0.9718 0.5107 0.0014 0.035 Uiso 0.352(9) 1 calc PR . 2
H28E H 0.9327 0.5275 0.1052 0.035 Uiso 0.352(9) 1 calc PR . 2
H28F H 0.9266 0.4362 -0.0548 0.035 Uiso 0.352(9) 1 calc PR . 2
C29B C 0.9967(6) 0.367(2) 0.2756(19) 0.030(3) Uani 0.352(9) 1 d PU . 2
H29D H 1.0058 0.2866 0.3418 0.045 Uiso 0.352(9) 1 calc PR . 2
H29E H 0.9848 0.4366 0.3419 0.045 Uiso 0.352(9) 1 calc PR . 2
H29F H 1.0217 0.4053 0.2315 0.045 Uiso 0.352(9) 1 calc PR . 2
C30B C 0.9205(6) 0.2848(18) 0.206(2) 0.035(4) Uani 0.352(9) 1 d PU . 2
H30D H 0.9126 0.3539 0.2815 0.053 Uiso 0.352(9) 1 calc PR . 2
H30E H 0.9240 0.1954 0.2593 0.053 Uiso 0.352(9) 1 calc PR . 2
H30F H 0.8976 0.2788 0.1136 0.053 Uiso 0.352(9) 1 calc PR . 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'
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
C8 Fe1 C1 85.3(2) . . ?
C8 Fe1 C2 103.1(2) . . ?
C1 Fe1 C2 42.5(2) . . ?
C8 Fe1 C5 110.7(2) . . ?
C1 Fe1 C5 42.1(2) . . ?
C2 Fe1 C5 69.7(2) . . ?
C8 Fe1 C9 41.8(3) . . ?
C1 Fe1 C9 102.3(3) . . ?
C2 Fe1 C9 138.5(3) . . ?
C5 Fe1 C9 99.1(3) . . ?
C8 Fe1 C12 41.6(2) . . ?
C1 Fe1 C12 110.7(2) . . ?
C2 Fe1 C12 99.7(2) . . ?
C5 Fe1 C12 149.1(2) . . ?
C9 Fe1 C12 69.0(2) . . ?
C8 Fe1 C3 143.6(2) . . ?
C1 Fe1 C3 70.8(2) . . ?
C2 Fe1 C3 41.2(2) . . ?
C5 Fe1 C3 68.9(2) . . ?
C9 Fe1 C3 167.7(2) . . ?
C12 Fe1 C3 122.6(2) . . ?
C8 Fe1 C10 70.1(3) . . ?
C1 Fe1 C10 143.0(3) . . ?
C2 Fe1 C10 167.8(2) . . ?
C5 Fe1 C10 121.9(3) . . ?
C9 Fe1 C10 41.3(3) . . ?
C12 Fe1 C10 68.3(2) . . ?
C3 Fe1 C10 143.0(3) . . ?
C8 Fe1 C4 151.7(2) . . ?
C1 Fe1 C4 70.7(2) . . ?
C2 Fe1 C4 69.1(2) . . ?
C5 Fe1 C4 41.1(2) . . ?
C9 Fe1 C4 128.2(2) . . ?
C12 Fe1 C4 162.6(2) . . ?
C3 Fe1 C4 40.4(2) . . ?
C10 Fe1 C4 121.7(2) . . ?
C8 Fe1 C11 69.7(2) . . ?
C1 Fe1 C11 151.2(2) . . ?
C2 Fe1 C11 128.5(3) . . ?
C5 Fe1 C11 161.6(2) . . ?
C9 Fe1 C11 68.6(3) . . ?
C12 Fe1 C11 40.7(2) . . ?
C3 Fe1 C11 122.3(3) . . ?
C10 Fe1 C11 40.1(3) . . ?
C4 Fe1 C11 136.9(2) . . ?
C5 C1 C2 106.6(5) . . ?
C5 C1 C6 122.4(5) . . ?
C2 C1 C6 129.9(5) . . ?
C5 C1 Fe1 71.2(3) . . ?
C2 C1 Fe1 70.2(3) . . ?
C6 C1 Fe1 114.4(3) . . ?
C3 C2 C1 109.1(5) . . ?
C3 C2 Fe1 72.0(3) . . ?
C1 C2 Fe1 67.3(3) . . ?
C2 C3 C4 107.8(5) . . ?
C2 C3 Fe1 66.8(3) . . ?
C4 C3 Fe1 70.2(3) . . ?
C3 C4 C5 107.3(5) . . ?
C3 C4 Fe1 69.4(3) . . ?
C5 C4 Fe1 67.3(3) . . ?
C1 C5 C4 109.1(5) . . ?
C1 C5 Fe1 66.7(3) . . ?
C4 C5 Fe1 71.7(3) . . ?
C1 C6 C13 110.2(4) . . ?
C1 C6 C7 107.1(5) . . ?
C13 C6 C7 122.3(5) . . ?
C17 C7 C6 122.9(5) . . ?
C17 C7 C8 109.6(5) . . ?
C6 C7 C8 106.1(4) . . ?
C12 C8 C9 108.2(6) . . ?
C12 C8 C7 120.3(5) . . ?
C9 C8 C7 130.7(6) . . ?
C12 C8 Fe1 72.1(3) . . ?
C9 C8 Fe1 71.7(4) . . ?
C7 C8 Fe1 113.8(4) . . ?
C8 C9 C10 107.9(6) . . ?
C8 C9 Fe1 66.5(3) . . ?
C10 C9 Fe1 71.4(4) . . ?
C11 C10 C9 107.4(6) . . ?
C11 C10 Fe1 70.2(3) . . ?
C9 C10 Fe1 67.3(4) . . ?
C10 C11 C12 107.7(6) . . ?
C10 C11 Fe1 69.7(3) . . ?
C12 C11 Fe1 67.5(3) . . ?
C8 C12 C11 108.7(5) . . ?
C8 C12 Fe1 66.3(3) . . ?
C11 C12 Fe1 71.8(3) . . ?
C15 C13 C6 112.4(5) . . ?
C15 C13 C14 111.7(6) . . ?
C6 C13 C14 113.0(5) . . ?
C15 C13 C16 107.5(5) . . ?
C6 C13 C16 108.7(5) . . ?
C14 C13 C16 102.9(5) . . ?
C19 C17 C18 111.5(6) . . ?
C19 C17 C7 114.5(5) . . ?
C18 C17 C7 108.2(5) . . ?
C19 C17 C20 108.0(6) . . ?
C18 C17 C20 103.5(5) . . ?
C7 C17 C20 110.6(5) . . ?
C21 Fe2 C21 83.9(3) 2_755 . ?
C21 Fe2 C22 108.1(3) 2_755 . ?
C21 Fe2 C22 41.5(3) . . ?
C21 Fe2 C22 41.5(3) 2_755 2_755 ?
C21 Fe2 C22 108.1(3) . 2_755 ?
C22 Fe2 C22 145.7(4) . 2_755 ?
C21 Fe2 C25 42.9(2) 2_755 2_755 ?
C21 Fe2 C25 103.9(2) . 2_755 ?
C22 Fe2 C25 99.2(2) . 2_755 ?
C22 Fe2 C25 69.2(2) 2_755 2_755 ?
C21 Fe2 C25 103.9(2) 2_755 . ?
C21 Fe2 C25 42.9(2) . . ?
C22 Fe2 C25 69.2(2) . . ?
C22 Fe2 C25 99.2(2) 2_755 . ?
C25 Fe2 C25 141.3(3) 2_755 . ?
C21 Fe2 C24 144.6(2) 2_755 . ?
C21 Fe2 C24 70.6(2) . . ?
C22 Fe2 C24 68.1(2) . . ?
C22 Fe2 C24 124.3(2) 2_755 . ?
C25 Fe2 C24 166.2(2) 2_755 . ?
C25 Fe2 C24 40.9(2) . . ?
C21 Fe2 C24 70.6(2) 2_755 2_755 ?
C21 Fe2 C24 144.6(2) . 2_755 ?
C22 Fe2 C24 124.3(2) . 2_755 ?
C22 Fe2 C24 68.1(2) 2_755 2_755 ?
C25 Fe2 C24 40.9(2) 2_755 2_755 ?
C25 Fe2 C24 166.2(2) . 2_755 ?
C24 Fe2 C24 142.1(3) . 2_755 ?
C21 Fe2 C23 148.4(3) 2_755 . ?
C21 Fe2 C23 69.6(3) . . ?
C22 Fe2 C23 40.3(3) . . ?
C22 Fe2 C23 164.1(2) 2_755 . ?
C25 Fe2 C23 126.6(2) 2_755 . ?
C25 Fe2 C23 68.1(2) . . ?
C24 Fe2 C23 39.8(2) . . ?
C24 Fe2 C23 123.3(2) 2_755 . ?
C21 Fe2 C23 69.6(3) 2_755 2_755 ?
C21 Fe2 C23 148.4(3) . 2_755 ?
C22 Fe2 C23 164.1(2) . 2_755 ?
C22 Fe2 C23 40.3(3) 2_755 2_755 ?
C25 Fe2 C23 68.1(2) 2_755 2_755 ?
C25 Fe2 C23 126.6(2) . 2_755 ?
C24 Fe2 C23 123.3(2) . 2_755 ?
C24 Fe2 C23 39.8(2) 2_755 2_755 ?
C23 Fe2 C23 140.5(4) . 2_755 ?
C22 C21 C25 106.2(5) . . ?
C22 C21 C26A 118.1(6) . . ?
C25 C21 C26A 134.6(6) . . ?
C22 C21 C26B 144.3(8) . . ?
C25 C21 C26B 108.6(7) . . ?
C26A C21 C26B 26.3(5) . . ?
C22 C21 Fe2 71.2(3) . . ?
C25 C21 Fe2 70.7(3) . . ?
C26A C21 Fe2 113.6(4) . . ?
C26B C21 Fe2 113.4(5) . . ?
C23 C22 C21 109.6(5) . . ?
C23 C22 Fe2 71.9(4) . . ?
C21 C22 Fe2 67.3(3) . . ?
C22 C23 C24 108.7(5) . . ?
C22 C23 Fe2 67.8(3) . . ?
C24 C23 Fe2 70.0(3) . . ?
C23 C24 C25 107.7(5) . . ?
C23 C24 Fe2 70.2(3) . . ?
C25 C24 Fe2 67.8(3) . . ?
C24 C25 C21 107.7(5) . . ?
C24 C25 Fe2 71.3(3) . . ?
C21 C25 Fe2 66.5(3) . . ?
C30A C27 C29B 152.0(9) . . ?
C30A C27 C28A 116.0(7) . . ?
C29B C27 C28A 39.8(8) . . ?
C30A C27 C26B 87.7(8) . . ?
C29B C27 C26B 117.2(10) . . ?
C28A C27 C26B 125.4(7) . . ?
C30A C27 C30B 66.6(8) . . ?
C29B C27 C30B 112.5(11) . . ?
C28A C27 C30B 125.6(8) . . ?
C26B C27 C30B 108.8(9) . . ?
C30A C27 C29A 108.7(6) . . ?
C29B C27 C29A 73.7(8) . . ?
C28A C27 C29A 103.2(6) . . ?
C26B C27 C29A 114.9(6) . . ?
C30B C27 C29A 42.3(8) . . ?
C30A C27 C26A 113.6(6) . . ?
C29B C27 C26A 91.7(8) . . ?
C28A C27 C26A 109.2(6) . . ?
C26B C27 C26A 25.9(5) . . ?
C30B C27 C26A 118.8(8) . . ?
C29A C27 C26A 105.1(6) . . ?
C30A C27 C28B 46.4(7) . . ?
C29B C27 C28B 109.5(10) . . ?
C28A C27 C28B 70.3(7) . . ?
C26B C27 C28B 108.2(8) . . ?
C30B C27 C28B 99.1(9) . . ?
C29A C27 C28B 129.0(7) . . ?
C26A C27 C28B 125.2(7) . . ?
C21 C26A C26A 106.1(5) . 2_755 ?
C21 C26A C27 109.2(5) . . ?
C26A C26A C27 119.1(6) 2_755 . ?
C27 C26B C26B 120.2(11) . 2_755 ?
C27 C26B C21 108.0(8) . . ?
C26B C26B C21 102.5(8) 2_755 . ?
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 C8 1.946(6) . ?
Fe1 C1 1.956(5) . ?
Fe1 C2 1.994(5) . ?
Fe1 C5 2.016(5) . ?
Fe1 C9 2.016(6) . ?
Fe1 C12 2.022(5) . ?
Fe1 C3 2.063(5) . ?
Fe1 C10 2.072(6) . ?
Fe1 C4 2.074(5) . ?
Fe1 C11 2.079(6) . ?
C1 C5 1.429(7) . ?
C1 C2 1.431(8) . ?
C1 C6 1.546(8) . ?
C2 C3 1.428(8) . ?
C3 C4 1.429(8) . ?
C4 C5 1.435(8) . ?
C6 C13 1.553(7) . ?
C6 C7 1.568(8) . ?
C7 C17 1.564(8) . ?
C7 C8 1.574(8) . ?
C8 C12 1.410(8) . ?
C8 C9 1.415(9) . ?
C9 C10 1.443(10) . ?
C10 C11 1.422(10) . ?
C11 C12 1.426(8) . ?
C13 C15 1.512(8) . ?
C13 C14 1.554(9) . ?
C13 C16 1.560(8) . ?
C17 C19 1.502(9) . ?
C17 C18 1.540(9) . ?
C17 C20 1.570(10) . ?
Fe2 C21 1.966(5) 2_755 ?
Fe2 C21 1.966(5) . ?
Fe2 C22 2.017(6) . ?
Fe2 C22 2.017(6) 2_755 ?
Fe2 C25 2.024(5) 2_755 ?
Fe2 C25 2.024(5) . ?
Fe2 C24 2.070(5) . ?
Fe2 C24 2.070(5) 2_755 ?
Fe2 C23 2.071(6) . ?
Fe2 C23 2.071(6) 2_755 ?
C21 C22 1.412(9) . ?
C21 C25 1.459(7) . ?
C21 C26A 1.517(9) . ?
C21 C26B 1.600(14) . ?
C22 C23 1.408(10) . ?
C23 C24 1.409(8) . ?
C24 C25 1.432(8) . ?
C27 C30A 1.442(11) . ?
C27 C29B 1.443(19) . ?
C27 C28A 1.553(10) . ?
C27 C26B 1.562(13) . ?
C27 C30B 1.567(16) . ?
C27 C29A 1.567(10) . ?
C27 C26A 1.620(9) . ?
C27 C28B 1.659(16) . ?
C26A C26A 1.559(16) 2_755 ?
C26B C26B 1.59(3) 2_755 ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 Fe1 C1 C5 -128.4(4) . . . . ?
C2 Fe1 C1 C5 116.3(4) . . . . ?
C9 Fe1 C1 C5 -90.0(4) . . . . ?
C12 Fe1 C1 C5 -161.9(3) . . . . ?
C3 Fe1 C1 C5 79.4(3) . . . . ?
C10 Fe1 C1 C5 -80.9(5) . . . . ?
C4 Fe1 C1 C5 36.5(3) . . . . ?
C11 Fe1 C1 C5 -157.8(5) . . . . ?
C8 Fe1 C1 C2 115.3(3) . . . . ?
C5 Fe1 C1 C2 -116.3(4) . . . . ?
C9 Fe1 C1 C2 153.7(3) . . . . ?
C12 Fe1 C1 C2 81.7(3) . . . . ?
C3 Fe1 C1 C2 -36.9(3) . . . . ?
C10 Fe1 C1 C2 162.8(4) . . . . ?
C4 Fe1 C1 C2 -79.8(3) . . . . ?
C11 Fe1 C1 C2 85.9(6) . . . . ?
C8 Fe1 C1 C6 -10.6(4) . . . . ?
C2 Fe1 C1 C6 -125.9(5) . . . . ?
C5 Fe1 C1 C6 117.8(5) . . . . ?
C9 Fe1 C1 C6 27.8(5) . . . . ?
C12 Fe1 C1 C6 -44.1(5) . . . . ?
C3 Fe1 C1 C6 -162.8(5) . . . . ?
C10 Fe1 C1 C6 36.9(6) . . . . ?
C4 Fe1 C1 C6 154.3(5) . . . . ?
C11 Fe1 C1 C6 -40.0(7) . . . . ?
C5 C1 C2 C3 -2.2(6) . . . . ?
C6 C1 C2 C3 165.8(5) . . . . ?
Fe1 C1 C2 C3 60.1(4) . . . . ?
C5 C1 C2 Fe1 -62.3(3) . . . . ?
C6 C1 C2 Fe1 105.7(5) . . . . ?
C8 Fe1 C2 C3 171.7(3) . . . . ?
C1 Fe1 C2 C3 -120.6(4) . . . . ?
C5 Fe1 C2 C3 -80.7(3) . . . . ?
C9 Fe1 C2 C3 -161.3(4) . . . . ?
C12 Fe1 C2 C3 129.4(3) . . . . ?
C10 Fe1 C2 C3 116.7(13) . . . . ?
C4 Fe1 C2 C3 -36.7(3) . . . . ?
C11 Fe1 C2 C3 97.3(4) . . . . ?
C8 Fe1 C2 C1 -67.7(3) . . . . ?
C5 Fe1 C2 C1 39.9(3) . . . . ?
C9 Fe1 C2 C1 -40.7(5) . . . . ?
C12 Fe1 C2 C1 -110.0(3) . . . . ?
C3 Fe1 C2 C1 120.6(4) . . . . ?
C10 Fe1 C2 C1 -122.7(13) . . . . ?
C4 Fe1 C2 C1 83.8(3) . . . . ?
C11 Fe1 C2 C1 -142.1(3) . . . . ?
C1 C2 C3 C4 1.2(6) . . . . ?
Fe1 C2 C3 C4 58.4(4) . . . . ?
C1 C2 C3 Fe1 -57.2(3) . . . . ?
C8 Fe1 C3 C2 -13.7(5) . . . . ?
C1 Fe1 C3 C2 38.0(3) . . . . ?
C5 Fe1 C3 C2 83.0(4) . . . . ?
C9 Fe1 C3 C2 95.3(14) . . . . ?
C12 Fe1 C3 C2 -64.7(4) . . . . ?
C10 Fe1 C3 C2 -161.7(4) . . . . ?
C4 Fe1 C3 C2 120.5(5) . . . . ?
C11 Fe1 C3 C2 -113.4(4) . . . . ?
C8 Fe1 C3 C4 -134.1(4) . . . . ?
C1 Fe1 C3 C4 -82.5(3) . . . . ?
C2 Fe1 C3 C4 -120.5(5) . . . . ?
C5 Fe1 C3 C4 -37.5(3) . . . . ?
C9 Fe1 C3 C4 -25.2(15) . . . . ?
C12 Fe1 C3 C4 174.8(3) . . . . ?
C10 Fe1 C3 C4 77.9(5) . . . . ?
C11 Fe1 C3 C4 126.2(4) . . . . ?
C2 C3 C4 C5 0.4(6) . . . . ?
Fe1 C3 C4 C5 56.7(4) . . . . ?
C2 C3 C4 Fe1 -56.3(4) . . . . ?
C8 Fe1 C4 C3 116.0(5) . . . . ?
C1 Fe1 C4 C3 82.7(4) . . . . ?
C2 Fe1 C4 C3 37.4(3) . . . . ?
C5 Fe1 C4 C3 120.2(5) . . . . ?
C9 Fe1 C4 C3 173.4(4) . . . . ?
C12 Fe1 C4 C3 -14.8(9) . . . . ?
C10 Fe1 C4 C3 -136.2(4) . . . . ?
C11 Fe1 C4 C3 -87.2(4) . . . . ?
C8 Fe1 C4 C5 -4.2(6) . . . . ?
C1 Fe1 C4 C5 -37.4(3) . . . . ?
C2 Fe1 C4 C5 -82.8(3) . . . . ?
C9 Fe1 C4 C5 53.2(5) . . . . ?
C12 Fe1 C4 C5 -135.0(7) . . . . ?
C3 Fe1 C4 C5 -120.2(5) . . . . ?
C10 Fe1 C4 C5 103.6(4) . . . . ?
C11 Fe1 C4 C5 152.6(4) . . . . ?
C2 C1 C5 C4 2.4(6) . . . . ?
C6 C1 C5 C4 -166.7(5) . . . . ?
Fe1 C1 C5 C4 -59.2(4) . . . . ?
C2 C1 C5 Fe1 61.6(3) . . . . ?
C6 C1 C5 Fe1 -107.5(5) . . . . ?
C3 C4 C5 C1 -1.8(6) . . . . ?
Fe1 C4 C5 C1 56.2(3) . . . . ?
C3 C4 C5 Fe1 -58.0(4) . . . . ?
C8 Fe1 C5 C1 56.7(4) . . . . ?
C2 Fe1 C5 C1 -40.2(3) . . . . ?
C9 Fe1 C5 C1 98.3(4) . . . . ?
C12 Fe1 C5 C1 34.4(6) . . . . ?
C3 Fe1 C5 C1 -84.3(3) . . . . ?
C10 Fe1 C5 C1 135.5(4) . . . . ?
C4 Fe1 C5 C1 -121.2(4) . . . . ?
C11 Fe1 C5 C1 144.7(7) . . . . ?
C8 Fe1 C5 C4 177.9(3) . . . . ?
C1 Fe1 C5 C4 121.2(4) . . . . ?
C2 Fe1 C5 C4 81.1(3) . . . . ?
C9 Fe1 C5 C4 -140.4(4) . . . . ?
C12 Fe1 C5 C4 155.7(4) . . . . ?
C3 Fe1 C5 C4 36.9(3) . . . . ?
C10 Fe1 C5 C4 -103.2(4) . . . . ?
C11 Fe1 C5 C4 -94.1(8) . . . . ?
C5 C1 C6 C13 -111.7(6) . . . . ?
C2 C1 C6 C13 81.9(7) . . . . ?
Fe1 C1 C6 C13 165.9(4) . . . . ?
C5 C1 C6 C7 113.2(6) . . . . ?
C2 C1 C6 C7 -53.2(7) . . . . ?
Fe1 C1 C6 C7 30.8(6) . . . . ?
C1 C6 C7 C17 -165.1(5) . . . . ?
C13 C6 C7 C17 66.6(8) . . . . ?
C1 C6 C7 C8 -38.1(6) . . . . ?
C13 C6 C7 C8 -166.5(5) . . . . ?
C17 C7 C8 C12 -110.7(6) . . . . ?
C6 C7 C8 C12 114.7(6) . . . . ?
C17 C7 C8 C9 80.9(7) . . . . ?
C6 C7 C8 C9 -53.7(8) . . . . ?
C17 C7 C8 Fe1 166.8(4) . . . . ?
C6 C7 C8 Fe1 32.2(6) . . . . ?
C1 Fe1 C8 C12 -128.8(4) . . . . ?
C2 Fe1 C8 C12 -90.0(4) . . . . ?
C5 Fe1 C8 C12 -163.0(3) . . . . ?
C9 Fe1 C8 C12 116.8(5) . . . . ?
C3 Fe1 C8 C12 -80.8(5) . . . . ?
C10 Fe1 C8 C12 79.4(4) . . . . ?
C4 Fe1 C8 C12 -160.1(4) . . . . ?
C11 Fe1 C8 C12 36.6(3) . . . . ?
C1 Fe1 C8 C9 114.4(4) . . . . ?
C2 Fe1 C8 C9 153.2(4) . . . . ?
C5 Fe1 C8 C9 80.2(4) . . . . ?
C12 Fe1 C8 C9 -116.8(5) . . . . ?
C3 Fe1 C8 C9 162.4(4) . . . . ?
C10 Fe1 C8 C9 -37.5(4) . . . . ?
C4 Fe1 C8 C9 83.1(6) . . . . ?
C11 Fe1 C8 C9 -80.2(4) . . . . ?
C1 Fe1 C8 C7 -12.9(4) . . . . ?
C2 Fe1 C8 C7 25.9(5) . . . . ?
C5 Fe1 C8 C7 -47.1(5) . . . . ?
C9 Fe1 C8 C7 -127.3(6) . . . . ?
C12 Fe1 C8 C7 115.9(6) . . . . ?
C3 Fe1 C8 C7 35.1(6) . . . . ?
C10 Fe1 C8 C7 -164.7(5) . . . . ?
C4 Fe1 C8 C7 -44.2(7) . . . . ?
C11 Fe1 C8 C7 152.5(5) . . . . ?
C12 C8 C9 C10 -3.7(7) . . . . ?
C7 C8 C9 C10 165.8(6) . . . . ?
Fe1 C8 C9 C10 59.6(5) . . . . ?
C12 C8 C9 Fe1 -63.3(4) . . . . ?
C7 C8 C9 Fe1 106.1(6) . . . . ?
C1 Fe1 C9 C8 -68.3(4) . . . . ?
C2 Fe1 C9 C8 -41.5(5) . . . . ?
C5 Fe1 C9 C8 -111.1(4) . . . . ?
C12 Fe1 C9 C8 39.4(3) . . . . ?
C3 Fe1 C9 C8 -122.7(12) . . . . ?
C10 Fe1 C9 C8 120.0(6) . . . . ?
C4 Fe1 C9 C8 -143.3(3) . . . . ?
C11 Fe1 C9 C8 83.1(4) . . . . ?
C8 Fe1 C9 C10 -120.0(6) . . . . ?
C1 Fe1 C9 C10 171.7(4) . . . . ?
C2 Fe1 C9 C10 -161.5(4) . . . . ?
C5 Fe1 C9 C10 128.9(4) . . . . ?
C12 Fe1 C9 C10 -80.6(4) . . . . ?
C3 Fe1 C9 C10 117.3(13) . . . . ?
C4 Fe1 C9 C10 96.8(5) . . . . ?
C11 Fe1 C9 C10 -36.9(4) . . . . ?
C8 C9 C10 C11 2.4(7) . . . . ?
Fe1 C9 C10 C11 58.9(4) . . . . ?
C8 C9 C10 Fe1 -56.6(4) . . . . ?
C8 Fe1 C10 C11 -81.8(4) . . . . ?
C1 Fe1 C10 C11 -133.2(4) . . . . ?
C2 Fe1 C10 C11 -23.8(15) . . . . ?
C5 Fe1 C10 C11 175.5(4) . . . . ?
C9 Fe1 C10 C11 -119.7(6) . . . . ?
C12 Fe1 C10 C11 -37.3(4) . . . . ?
C3 Fe1 C10 C11 78.6(5) . . . . ?
C4 Fe1 C10 C11 126.8(4) . . . . ?
C8 Fe1 C10 C9 37.9(4) . . . . ?
C1 Fe1 C10 C9 -13.5(6) . . . . ?
C2 Fe1 C10 C9 95.9(14) . . . . ?
C5 Fe1 C10 C9 -64.8(5) . . . . ?
C12 Fe1 C10 C9 82.5(4) . . . . ?
C3 Fe1 C10 C9 -161.7(4) . . . . ?
C4 Fe1 C10 C9 -113.5(4) . . . . ?
C11 Fe1 C10 C9 119.7(6) . . . . ?
C9 C10 C11 C12 -0.2(7) . . . . ?
Fe1 C10 C11 C12 56.9(4) . . . . ?
C9 C10 C11 Fe1 -57.1(4) . . . . ?
C8 Fe1 C11 C10 82.8(4) . . . . ?
C1 Fe1 C11 C10 114.3(6) . . . . ?
C2 Fe1 C11 C10 173.7(4) . . . . ?
C5 Fe1 C11 C10 -12.1(10) . . . . ?
C9 Fe1 C11 C10 38.0(4) . . . . ?
C12 Fe1 C11 C10 120.3(6) . . . . ?
C3 Fe1 C11 C10 -135.7(4) . . . . ?
C4 Fe1 C11 C10 -85.7(5) . . . . ?
C8 Fe1 C11 C12 -37.4(3) . . . . ?
C1 Fe1 C11 C12 -6.0(7) . . . . ?
C2 Fe1 C11 C12 53.5(5) . . . . ?
C5 Fe1 C11 C12 -132.4(7) . . . . ?
C9 Fe1 C11 C12 -82.3(4) . . . . ?
C3 Fe1 C11 C12 104.0(4) . . . . ?
C10 Fe1 C11 C12 -120.3(6) . . . . ?
C4 Fe1 C11 C12 154.1(4) . . . . ?
C9 C8 C12 C11 3.6(6) . . . . ?
C7 C8 C12 C11 -167.1(5) . . . . ?
Fe1 C8 C12 C11 -59.5(4) . . . . ?
C9 C8 C12 Fe1 63.1(4) . . . . ?
C7 C8 C12 Fe1 -107.7(5) . . . . ?
C10 C11 C12 C8 -2.1(6) . . . . ?
Fe1 C11 C12 C8 56.1(4) . . . . ?
C10 C11 C12 Fe1 -58.2(4) . . . . ?
C1 Fe1 C12 C8 56.1(4) . . . . ?
C2 Fe1 C12 C8 98.8(4) . . . . ?
C5 Fe1 C12 C8 32.2(6) . . . . ?
C9 Fe1 C12 C8 -39.6(4) . . . . ?
C3 Fe1 C12 C8 136.0(3) . . . . ?
C10 Fe1 C12 C8 -84.1(4) . . . . ?
C4 Fe1 C12 C8 147.3(7) . . . . ?
C11 Fe1 C12 C8 -120.8(5) . . . . ?
C8 Fe1 C12 C11 120.8(5) . . . . ?
C1 Fe1 C12 C11 176.9(4) . . . . ?
C2 Fe1 C12 C11 -140.4(4) . . . . ?
C5 Fe1 C12 C11 153.0(4) . . . . ?
C9 Fe1 C12 C11 81.2(4) . . . . ?
C3 Fe1 C12 C11 -103.2(4) . . . . ?
C10 Fe1 C12 C11 36.8(4) . . . . ?
C4 Fe1 C12 C11 -91.9(8) . . . . ?
C1 C6 C13 C15 -83.2(6) . . . . ?
C7 C6 C13 C15 43.8(7) . . . . ?
C1 C6 C13 C14 149.2(5) . . . . ?
C7 C6 C13 C14 -83.8(7) . . . . ?
C1 C6 C13 C16 35.7(6) . . . . ?
C7 C6 C13 C16 162.7(5) . . . . ?
C6 C7 C17 C19 40.8(9) . . . . ?
C8 C7 C17 C19 -84.6(7) . . . . ?
C6 C7 C17 C18 165.8(5) . . . . ?
C8 C7 C17 C18 40.4(7) . . . . ?
C6 C7 C17 C20 -81.5(7) . . . . ?
C8 C7 C17 C20 153.1(5) . . . . ?
C21 Fe2 C21 C22 -126.4(4) 2_755 . . . ?
C22 Fe2 C21 C22 -160.5(3) 2_755 . . . ?
C25 Fe2 C21 C22 -88.2(3) 2_755 . . . ?
C25 Fe2 C21 C22 115.6(4) . . . . ?
C24 Fe2 C21 C22 78.6(3) . . . . ?
C24 Fe2 C21 C22 -83.0(5) 2_755 . . . ?
C23 Fe2 C21 C22 36.1(3) . . . . ?
C23 Fe2 C21 C22 -158.9(4) 2_755 . . . ?
C21 Fe2 C21 C25 118.1(4) 2_755 . . . ?
C22 Fe2 C21 C25 -115.6(4) . . . . ?
C22 Fe2 C21 C25 83.9(4) 2_755 . . . ?
C25 Fe2 C21 C25 156.3(3) 2_755 . . . ?
C24 Fe2 C21 C25 -37.0(3) . . . . ?
C24 Fe2 C21 C25 161.4(4) 2_755 . . . ?
C23 Fe2 C21 C25 -79.4(3) . . . . ?
C23 Fe2 C21 C25 85.6(5) 2_755 . . . ?
C21 Fe2 C21 C26A -13.1(4) 2_755 . . . ?
C22 Fe2 C21 C26A 113.2(6) . . . . ?
C22 Fe2 C21 C26A -47.3(6) 2_755 . . . ?
C25 Fe2 C21 C26A 25.0(6) 2_755 . . . ?
C25 Fe2 C21 C26A -131.2(7) . . . . ?
C24 Fe2 C21 C26A -168.2(6) . . . . ?
C24 Fe2 C21 C26A 30.2(7) 2_755 . . . ?
C23 Fe2 C21 C26A 149.3(6) . . . . ?
C23 Fe2 C21 C26A -45.7(8) 2_755 . . . ?
C21 Fe2 C21 C26B 15.6(7) 2_755 . . . ?
C22 Fe2 C21 C26B 142.0(8) . . . . ?
C22 Fe2 C21 C26B -18.5(8) 2_755 . . . ?
C25 Fe2 C21 C26B 53.8(7) 2_755 . . . ?
C25 Fe2 C21 C26B -102.5(8) . . . . ?
C24 Fe2 C21 C26B -139.5(8) . . . . ?
C24 Fe2 C21 C26B 59.0(8) 2_755 . . . ?
C23 Fe2 C21 C26B 178.1(8) . . . . ?
C23 Fe2 C21 C26B -16.9(9) 2_755 . . . ?
C25 C21 C22 C23 2.8(6) . . . . ?
C26A C21 C22 C23 -166.9(5) . . . . ?
C26B C21 C22 C23 -163.9(9) . . . . ?
Fe2 C21 C22 C23 -59.6(4) . . . . ?
C25 C21 C22 Fe2 62.4(3) . . . . ?
C26A C21 C22 Fe2 -107.3(5) . . . . ?
C26B C21 C22 Fe2 -104.2(10) . . . . ?
C21 Fe2 C22 C23 178.7(3) 2_755 . . . ?
C21 Fe2 C22 C23 121.3(5) . . . . ?
C22 Fe2 C22 C23 155.6(4) 2_755 . . . ?
C25 Fe2 C22 C23 -138.1(4) 2_755 . . . ?
C25 Fe2 C22 C23 80.3(4) . . . . ?
C24 Fe2 C22 C23 36.2(3) . . . . ?
C24 Fe2 C22 C23 -102.8(4) 2_755 . . . ?
C23 Fe2 C22 C23 -102.5(11) 2_755 . . . ?
C21 Fe2 C22 C21 57.4(4) 2_755 . . . ?
C22 Fe2 C22 C21 34.3(3) 2_755 . . . ?
C25 Fe2 C22 C21 100.7(3) 2_755 . . . ?
C25 Fe2 C22 C21 -41.0(3) . . . . ?
C24 Fe2 C22 C21 -85.1(3) . . . . ?
C24 Fe2 C22 C21 135.9(3) 2_755 . . . ?
C23 Fe2 C22 C21 -121.3(5) . . . . ?
C23 Fe2 C22 C21 136.3(10) 2_755 . . . ?
C21 C22 C23 C24 -1.3(7) . . . . ?
Fe2 C22 C23 C24 -58.2(4) . . . . ?
C21 C22 C23 Fe2 56.9(4) . . . . ?
C21 Fe2 C23 C22 -2.4(6) 2_755 . . . ?
C21 Fe2 C23 C22 -37.2(4) . . . . ?
C22 Fe2 C23 C22 -121.6(11) 2_755 . . . ?
C25 Fe2 C23 C22 55.3(5) 2_755 . . . ?
C25 Fe2 C23 C22 -83.3(4) . . . . ?
C24 Fe2 C23 C22 -121.1(5) . . . . ?
C24 Fe2 C23 C22 105.6(4) 2_755 . . . ?
C23 Fe2 C23 C22 155.2(4) 2_755 . . . ?
C21 Fe2 C23 C24 118.7(5) 2_755 . . . ?
C21 Fe2 C23 C24 83.9(4) . . . . ?
C22 Fe2 C23 C24 121.1(5) . . . . ?
C22 Fe2 C23 C24 -0.5(13) 2_755 . . . ?
C25 Fe2 C23 C24 176.4(3) 2_755 . . . ?
C25 Fe2 C23 C24 37.8(3) . . . . ?
C24 Fe2 C23 C24 -133.3(4) 2_755 . . . ?
C23 Fe2 C23 C24 -83.7(3) 2_755 . . . ?
C22 C23 C24 C25 -0.8(7) . . . . ?
Fe2 C23 C24 C25 -57.6(4) . . . . ?
C22 C23 C24 Fe2 56.8(4) . . . . ?
C21 Fe2 C24 C23 -127.4(5) 2_755 . . . ?
C21 Fe2 C24 C23 -81.0(4) . . . . ?
C22 Fe2 C24 C23 -36.6(4) . . . . ?
C22 Fe2 C24 C23 179.9(4) 2_755 . . . ?
C25 Fe2 C24 C23 -12.3(11) 2_755 . . . ?
C25 Fe2 C24 C23 -119.7(5) . . . . ?
C24 Fe2 C24 C23 81.7(4) 2_755 . . . ?
C23 Fe2 C24 C23 130.9(5) 2_755 . . . ?
C21 Fe2 C24 C25 -7.7(5) 2_755 . . . ?
C21 Fe2 C24 C25 38.7(3) . . . . ?
C22 Fe2 C24 C25 83.1(4) . . . . ?
C22 Fe2 C24 C25 -60.4(4) 2_755 . . . ?
C25 Fe2 C24 C25 107.4(10) 2_755 . . . ?
C24 Fe2 C24 C25 -158.6(3) 2_755 . . . ?
C23 Fe2 C24 C25 119.7(5) . . . . ?
C23 Fe2 C24 C25 -109.4(4) 2_755 . . . ?
C23 C24 C25 C21 2.5(6) . . . . ?
Fe2 C24 C25 C21 -56.6(3) . . . . ?
C23 C24 C25 Fe2 59.0(4) . . . . ?
C22 C21 C25 C24 -3.2(6) . . . . ?
C26A C21 C25 C24 163.9(6) . . . . ?
C26B C21 C25 C24 168.6(6) . . . . ?
Fe2 C21 C25 C24 59.5(4) . . . . ?
C22 C21 C25 Fe2 -62.7(4) . . . . ?
C26A C21 C25 Fe2 104.4(7) . . . . ?
C26B C21 C25 Fe2 109.1(6) . . . . ?
C21 Fe2 C25 C24 175.4(3) 2_755 . . . ?
C21 Fe2 C25 C24 -119.9(4) . . . . ?
C22 Fe2 C25 C24 -80.2(4) . . . . ?
C22 Fe2 C25 C24 133.3(3) 2_755 . . . ?
C25 Fe2 C25 C24 -158.6(3) 2_755 . . . ?
C24 Fe2 C25 C24 110.5(10) 2_755 . . . ?
C23 Fe2 C25 C24 -36.8(3) . . . . ?
C23 Fe2 C25 C24 100.8(4) 2_755 . . . ?
C21 Fe2 C25 C21 -64.7(4) 2_755 . . . ?
C22 Fe2 C25 C21 39.7(3) . . . . ?
C22 Fe2 C25 C21 -106.8(4) 2_755 . . . ?
C25 Fe2 C25 C21 -38.7(3) 2_755 . . . ?
C24 Fe2 C25 C21 119.9(4) . . . . ?
C24 Fe2 C25 C21 -129.6(9) 2_755 . . . ?
C23 Fe2 C25 C21 83.1(4) . . . . ?
C23 Fe2 C25 C21 -139.3(4) 2_755 . . . ?
C22 C21 C26A C26A 115.3(8) . . . 2_755 ?
C25 C21 C26A C26A -50.7(11) . . . 2_755 ?
C26B C21 C26A C26A -60.7(13) . . . 2_755 ?
Fe2 C21 C26A C26A 34.9(10) . . . 2_755 ?
C22 C21 C26A C27 -115.1(7) . . . . ?
C25 C21 C26A C27 78.9(8) . . . . ?
C26B C21 C26A C27 68.9(12) . . . . ?
Fe2 C21 C26A C27 164.5(5) . . . . ?
C30A C27 C26A C21 -78.6(8) . . . . ?
C29B C27 C26A C21 113.7(10) . . . . ?
C28A C27 C26A C21 150.2(7) . . . . ?
C26B C27 C26A C21 -76.2(13) . . . . ?
C30B C27 C26A C21 -3.3(12) . . . . ?
C29A C27 C26A C21 40.1(8) . . . . ?
C28B C27 C26A C21 -130.8(9) . . . . ?
C30A C27 C26A C26A 43.5(10) . . . 2_755 ?
C29B C27 C26A C26A -124.2(11) . . . 2_755 ?
C28A C27 C26A C26A -87.7(10) . . . 2_755 ?
C26B C27 C26A C26A 45.9(13) . . . 2_755 ?
C30B C27 C26A C26A 118.8(11) . . . 2_755 ?
C29A C27 C26A C26A 162.2(8) . . . 2_755 ?
C28B C27 C26A C26A -8.7(13) . . . 2_755 ?
C30A C27 C26B C26B 127.0(14) . . . 2_755 ?
C29B C27 C26B C26B -39.7(18) . . . 2_755 ?
C28A C27 C26B C26B 6.3(19) . . . 2_755 ?
C30B C27 C26B C26B -168.6(14) . . . 2_755 ?
C29A C27 C26B C26B -123.4(12) . . . 2_755 ?
C26A C27 C26B C26B -50.8(16) . . . 2_755 ?
C28B C27 C26B C26B 84.7(16) . . . 2_755 ?
C30A C27 C26B C21 -116.1(9) . . . . ?
C29B C27 C26B C21 77.2(13) . . . . ?
C28A C27 C26B C21 123.2(9) . . . . ?
C30B C27 C26B C21 -51.7(13) . . . . ?
C29A C27 C26B C21 -6.5(13) . . . . ?
C26A C27 C26B C21 66.1(12) . . . . ?
C28B C27 C26B C21 -158.4(9) . . . . ?
C22 C21 C26B C27 -79.8(13) . . . . ?
C25 C21 C26B C27 113.8(9) . . . . ?
C26A C21 C26B C27 -73.8(13) . . . . ?
Fe2 C21 C26B C27 -169.8(6) . . . . ?
C22 C21 C26B C26B 48.1(17) . . . 2_755 ?
C25 C21 C26B C26B -118.4(12) . . . 2_755 ?
C26A C21 C26B C26B 54.1(14) . . . 2_755 ?
Fe2 C21 C26B C26B -41.9(14) . . . 2_755 ?
