#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/40/4314092.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_4314092
loop_
_publ_author_name
'Takashi Oda'
'Satoru Nakashima'
'Tsutomu Okuda'
_publ_contact_author_email       snaka@hiroshima-u.ac.jp
_publ_contact_author_fax         81-824-24-0700
_publ_contact_author_name        'Satoru Nakashima'
_publ_contact_author_phone       81-824-24-6291
_publ_section_title
;
 Mixed-Valence State of Optically Active
 1',1'''-Bis(2-phenylbutyl)-1,1''-biferrocenium Pentaiodide: Effects of
 Cation Symmetry and Intermolecular Interaction on
 Trapped-/Detrapped-Valence States
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5376
_journal_page_last               5383
_journal_paper_doi               10.1021/ic0343455
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C40 H42 Fe2 I5 '
_chemical_formula_sum            'C40 H42 Fe2 I5'
_chemical_formula_weight         1268.99
_chemical_name_systematic
;
1',1'''-bis((S)-2-phenylbutyl)-1,1''-
biferrocenium pentaiodide
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 110.5250(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.0140(2)
_cell_length_b                   10.9170(2)
_cell_length_c                   16.8900(5)
_cell_measurement_reflns_used    25736
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.49
_cell_volume                     2074.61(8)
_computing_cell_refinement       'HKL Scalepack(Otwinowski & Minor, 1997)'
_computing_data_collection       'DIP Xpress (Mac Science , 1996-2000)'
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    'ORTEP(Johnson, 1965)'
_computing_publication_material  'CrystalStructure Ver. 2.00'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9432
_diffrn_measured_fraction_theta_max 0.9432
_diffrn_measurement_device_type  'MacScience DIP2030'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4967
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.97
_exptl_absorpt_coefficient_mu    4.447
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.031
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.21
_refine_diff_density_min         -1.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   5.513
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     466
_refine_ls_number_reflns         3989
_refine_ls_R_factor_gt           0.0670
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(Fo)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0710
_reflns_number_gt                3989
_reflns_number_total             4966
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic0343455si20030331_092034_3.cif
_cod_data_source_block           '_Template_texray.inf'
_cod_original_cell_volume        2074.61(7)
_cod_original_formula_sum        'C40 H42 Fe2 I5 '
_cod_database_code               4314092
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,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
I1 I 0.4542(1) 0.7145(3) 0.87243(11) 0.0879(6) Uani 1.00 1 d . . .
I2 I 0.2416(1) 0.8099(3) 0.74880(11) 0.0606(3) Uani 1.00 1 d . . .
I3 I 0.0254(1) 0.9063(3) 0.62223(10) 0.0840(6) Uani 1.00 1 d . . .
I4 I -0.16497(13) 0.8293(2) 0.71529(10) 0.0737(5) Uani 1.00 1 d . . .
I5 I -0.3351(1) 0.7747(2) 0.78550(11) 0.0822(6) Uani 1.00 1 d . . .
Fe1 Fe 0.0288(2) 1.3549(3) 0.7312(2) 0.0453(8) Uani 1.00 1 d . . .
Fe2 Fe 0.4621(2) 1.2575(3) 0.7639(2) 0.0415(7) Uani 1.00 1 d . . .
C1 C 0.198(2) 1.343(2) 0.7218(13) 0.045(6) Uani 1.00 1 d . . .
C2 C 0.106(1) 1.313(2) 0.6459(11) 0.053(6) Uani 1.00 1 d . . .
C3 C 0.028(2) 1.411(2) 0.616(1) 0.065(7) Uani 1.00 1 d . . .
C4 C 0.070(2) 1.507(2) 0.676(1) 0.062(7) Uani 1.00 1 d . . .
C5 C 0.175(2) 1.468(2) 0.7410(13) 0.048(6) Uani 1.00 1 d . . .
C6 C -0.000(2) 1.226(2) 0.8165(13) 0.059(6) Uani 1.00 1 d . . .
C7 C -0.092(2) 1.219(2) 0.735(1) 0.069(7) Uani 1.00 1 d . . .
C8 C -0.146(2) 1.329(3) 0.715(2) 0.078(8) Uani 1.00 1 d . . .
C9 C -0.093(2) 1.419(2) 0.779(1) 0.068(7) Uani 1.00 1 d . . .
C10 C -0.007(2) 1.354(2) 0.842(1) 0.060(6) Uani 1.00 1 d . . .
C11 C 0.082(2) 1.130(2) 0.8626(12) 0.066(6) Uani 1.00 1 d . . .
C12 C 0.102(2) 1.119(2) 0.9572(12) 0.060(6) Uani 1.00 1 d . . .
C13 C 0.178(2) 1.008(2) 0.997(2) 0.069(8) Uani 1.00 1 d . . .
C14 C 0.291(2) 0.998(3) 0.984(2) 0.100(10) Uani 1.00 1 d . . .
C15 C -0.015(2) 1.116(2) 0.9720(12) 0.055(6) Uani 1.00 1 d . . .
C16 C -0.111(2) 1.052(2) 0.931(1) 0.068(7) Uani 1.00 1 d . . .
C17 C -0.204(2) 1.048(3) 0.951(2) 0.104(11) Uani 1.00 1 d . . .
C18 C -0.206(2) 1.120(4) 1.025(2) 0.121(13) Uani 1.00 1 d . . .
C19 C -0.115(2) 1.180(2) 1.070(2) 0.076(9) Uani 1.00 1 d . . .
C20 C -0.019(3) 1.179(3) 1.044(2) 0.111(11) Uani 1.00 1 d . . .
C21 C 0.294(2) 1.266(2) 0.7732(12) 0.045(5) Uani 1.00 1 d . . .
C22 C 0.385(2) 1.304(3) 0.8505(12) 0.057(6) Uani 1.00 1 d . . .
C23 C 0.462(2) 1.203(3) 0.8785(12) 0.073(8) Uani 1.00 1 d . . .
C24 C 0.423(2) 1.108(2) 0.819(2) 0.064(7) Uani 1.00 1 d . . .
C25 C 0.324(2) 1.147(2) 0.754(2) 0.069(8) Uani 1.00 1 d . . .
C26 C 0.476(2) 1.361(2) 0.6635(12) 0.045(5) Uani 1.00 1 d . . .
C27 C 0.551(2) 1.412(2) 0.7420(11) 0.056(6) Uani 1.00 1 d . . .
C28 C 0.632(2) 1.317(3) 0.7845(13) 0.067(7) Uani 1.00 1 d . . .
C29 C 0.606(2) 1.213(3) 0.733(2) 0.084(9) Uani 1.00 1 d . . .
C30 C 0.508(2) 1.236(2) 0.659(1) 0.063(7) Uani 1.00 1 d . . .
C31 C 0.376(1) 1.429(2) 0.5968(11) 0.056(5) Uani 1.00 1 d . . .
C32 C 0.411(2) 1.544(2) 0.5613(11) 0.050(5) Uani 1.00 1 d . . .
C33 C 0.309(2) 1.601(2) 0.491(1) 0.062(7) Uani 1.00 1 d . . .
C34 C 0.208(2) 1.651(2) 0.521(1) 0.071(7) Uani 1.00 1 d . . .
C35 C 0.514(2) 1.514(2) 0.525(1) 0.062(7) Uani 1.00 1 d . . .
C36 C 0.621(2) 1.578(2) 0.5606(13) 0.061(6) Uani 1.00 1 d . . .
C37 C 0.710(2) 1.561(2) 0.532(1) 0.065(7) Uani 1.00 1 d . . .
C38 C 0.695(2) 1.485(2) 0.465(2) 0.079(8) Uani 1.00 1 d . . .
C39 C 0.591(2) 1.420(3) 0.431(1) 0.078(8) Uani 1.00 1 d . . .
C40 C 0.502(2) 1.433(2) 0.4586(11) 0.055(6) Uani 1.00 1 d . . .
H1 H 0.100(1) 1.236(2) 0.6190(11) 0.066(6) Uiso 1.00 1 c . . .
H2 H -0.040(2) 1.412(2) 0.565(1) 0.076(8) Uiso 1.00 1 c . . .
H3 H 0.034(2) 1.586(2) 0.673(1) 0.078(8) Uiso 1.00 1 c . . .
H4 H 0.221(2) 1.511(2) 0.7901(13) 0.060(6) Uiso 1.00 1 c . . .
H5 H -0.112(2) 1.149(2) 0.699(1) 0.084(8) Uiso 1.00 1 c . . .
H6 H -0.210(2) 1.345(3) 0.664(2) 0.097(10) Uiso 1.00 1 c . . .
H7 H -0.117(2) 1.502(2) 0.780(1) 0.086(8) Uiso 1.00 1 c . . .
H8 H 0.045(2) 1.389(2) 0.893(1) 0.072(7) Uiso 1.00 1 c . . .
H9 H 0.050(2) 1.054(2) 0.8368(12) 0.082(7) Uiso 1.00 1 c . . .
H10 H 0.157(2) 1.143(2) 0.8570(12) 0.082(7) Uiso 1.00 1 c . . .
H11 H 0.145(2) 1.190(2) 0.9828(12) 0.073(7) Uiso 1.00 1 c . . .
H12 H 0.195(2) 1.015(2) 1.056(2) 0.085(9) Uiso 1.00 1 c . . .
H13 H 0.133(2) 0.935(2) 0.976(2) 0.085(9) Uiso 1.00 1 c . . .
H14 H 0.338(2) 1.069(3) 1.004(2) 0.113(11) Uiso 1.00 1 c . . .
H15 H 0.333(2) 0.928(3) 1.014(2) 0.113(11) Uiso 1.00 1 c . . .
H16 H 0.276(2) 0.988(3) 0.926(2) 0.113(11) Uiso 1.00 1 c . . .
H17 H -0.113(2) 1.008(2) 0.882(1) 0.082(8) Uiso 1.00 1 c . . .
H18 H -0.272(2) 1.000(3) 0.921(2) 0.121(12) Uiso 1.00 1 c . . .
H19 H -0.275(2) 1.122(4) 1.041(2) 0.15(2) Uiso 1.00 1 c . . .
H20 H -0.113(2) 1.223(2) 1.119(2) 0.098(10) Uiso 1.00 1 c . . .
H21 H 0.049(3) 1.224(3) 1.077(2) 0.120(12) Uiso 1.00 1 c . . .
H22 H 0.390(2) 1.380(3) 0.8785(12) 0.072(7) Uiso 1.00 1 c . . .
H23 H 0.529(2) 1.200(3) 0.9291(12) 0.089(10) Uiso 1.00 1 c . . .
H24 H 0.461(2) 1.030(2) 0.823(2) 0.075(8) Uiso 1.00 1 c . . .
H25 H 0.281(2) 1.101(2) 0.706(2) 0.080(8) Uiso 1.00 1 c . . .
H26 H 0.550(2) 1.493(2) 0.7627(11) 0.069(7) Uiso 1.00 1 c . . .
H27 H 0.695(2) 1.321(3) 0.8376(13) 0.077(8) Uiso 1.00 1 c . . .
H28 H 0.648(2) 1.138(3) 0.743(2) 0.110(11) Uiso 1.00 1 c . . .
H29 H 0.473(2) 1.182(2) 0.613(1) 0.080(8) Uiso 1.00 1 c . . .
H30 H 0.337(1) 1.376(2) 0.5506(11) 0.069(6) Uiso 1.00 1 c . . .
H31 H 0.321(1) 1.455(2) 0.6224(11) 0.069(6) Uiso 1.00 1 c . . .
H32 H 0.441(2) 1.600(2) 0.6068(11) 0.059(6) Uiso 1.00 1 c . . .
H33 H 0.339(2) 1.671(2) 0.472(1) 0.074(7) Uiso 1.00 1 c . . .
H34 H 0.277(2) 1.545(2) 0.446(1) 0.074(7) Uiso 1.00 1 c . . .
H35 H 0.175(2) 1.582(2) 0.539(1) 0.087(8) Uiso 1.00 1 c . . .
H36 H 0.238(2) 1.707(2) 0.566(1) 0.087(8) Uiso 1.00 1 c . . .
H37 H 0.147(2) 1.690(2) 0.475(1) 0.087(8) Uiso 1.00 1 c . . .
H38 H 0.632(2) 1.637(2) 0.6044(13) 0.071(7) Uiso 1.00 1 c . . .
H39 H 0.784(2) 1.601(2) 0.559(1) 0.082(8) Uiso 1.00 1 c . . .
H40 H 0.755(2) 1.479(2) 0.441(2) 0.100(10) Uiso 1.00 1 c . . .
H41 H 0.584(2) 1.362(3) 0.388(1) 0.095(9) Uiso 1.00 1 c . . .
H42 H 0.430(2) 1.388(2) 0.4338(11) 0.067(7) Uiso 1.00 1 c . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Fe Fe 0.349 0.972
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
I I -0.420 1.958
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
I1 . I2 . I3 . 179.7(1) yes
C1 . Fe1 . C2 . 39.8(7) yes
C1 . Fe1 . C3 . 68.0(7) yes
C2 . Fe1 . C3 . 40.2(8) yes
C1 . Fe1 . C4 . 67.7(7) yes
C2 . Fe1 . C4 . 67.3(9) yes
C3 . Fe1 . C4 . 40.7(9) yes
C1 . Fe1 . C5 . 40.2(6) yes
C2 . Fe1 . C5 . 66.9(8) yes
C3 . Fe1 . C5 . 67.8(8) yes
C4 . Fe1 . C5 . 39.9(7) yes
C1 . Fe1 . C6 . 113.9(7) yes
C2 . Fe1 . C6 . 124.0(9) yes
C3 . Fe1 . C6 . 154.0(9) yes
C4 . Fe1 . C6 . 165.3(9) yes
C5 . Fe1 . C6 . 131.7(8) yes
C1 . Fe1 . C7 . 131.4(9) yes
C2 . Fe1 . C7 . 111.0(9) yes
C3 . Fe1 . C7 . 117.9(9) yes
C4 . Fe1 . C7 . 150.2(9) yes
C5 . Fe1 . C7 . 169.2(9) yes
C1 . Fe1 . C8 . 163.8(11) yes
C2 . Fe1 . C8 . 125.5(10) yes
C3 . Fe1 . C8 . 104.6(9) yes
C4 . Fe1 . C8 . 116.9(10) yes
C5 . Fe1 . C8 . 152.1(11) yes
C1 . Fe1 . C9 . 154.9(9) yes
C2 . Fe1 . C9 . 159.7(8) yes
C3 . Fe1 . C9 . 121.0(8) yes
C4 . Fe1 . C9 . 103.1(9) yes
C5 . Fe1 . C9 . 117.9(9) yes
C1 . Fe1 . C10 . 125.8(8) yes
C2 . Fe1 . C10 . 160.0(9) yes
C3 . Fe1 . C10 . 159.4(8) yes
C4 . Fe1 . C10 . 125.4(8) yes
C5 . Fe1 . C10 . 111.5(8) yes
C6 . Fe1 . C7 . 39.9(8) yes
C6 . Fe1 . C8 . 66.0(9) yes
C7 . Fe1 . C8 . 37.9(10) yes
C6 . Fe1 . C9 . 69.2(9) yes
C7 . Fe1 . C9 . 68.0(10) yes
C8 . Fe1 . C9 . 41.3(10) yes
C6 . Fe1 . C10 . 41.0(8) yes
C7 . Fe1 . C10 . 66.6(8) yes
C8 . Fe1 . C10 . 65.8(9) yes
C9 . Fe1 . C10 . 39.8(8) yes
C21 . Fe2 . C22 . 40.6(7) yes
C21 . Fe2 . C23 . 67.3(7) yes
C22 . Fe2 . C23 . 40.4(9) yes
C21 . Fe2 . C24 . 67.1(8) yes
C22 . Fe2 . C24 . 68.4(10) yes
C23 . Fe2 . C24 . 40.7(11) yes
C21 . Fe2 . C25 . 40.4(8) yes
C22 . Fe2 . C25 . 68.7(10) yes
C23 . Fe2 . C25 . 67.8(10) yes
C24 . Fe2 . C25 . 39.7(8) yes
C21 . Fe2 . C26 . 113.1(7) yes
C22 . Fe2 . C26 . 129.1(9) yes
C23 . Fe2 . C26 . 163.8(11) yes
C24 . Fe2 . C26 . 155.4(9) yes
C25 . Fe2 . C26 . 123.8(9) yes
C21 . Fe2 . C27 . 122.9(8) yes
C22 . Fe2 . C27 . 108.3(9) yes
C23 . Fe2 . C27 . 125.3(10) yes
C24 . Fe2 . C27 . 161.8(8) yes
C25 . Fe2 . C27 . 157.5(8) yes
C21 . Fe2 . C28 . 155.0(10) yes
C22 . Fe2 . C28 . 118.4(9) yes
C23 . Fe2 . C28 . 105.6(9) yes
C24 . Fe2 . C28 . 124.0(9) yes
C25 . Fe2 . C28 . 161.2(10) yes
C21 . Fe2 . C29 . 164.9(10) yes
C22 . Fe2 . C29 . 151.8(10) yes
C23 . Fe2 . C29 . 117.7(9) yes
C24 . Fe2 . C29 . 106.6(10) yes
C25 . Fe2 . C29 . 126.1(11) yes
C21 . Fe2 . C30 . 129.4(8) yes
C22 . Fe2 . C30 . 166.6(9) yes
C23 . Fe2 . C30 . 152.3(11) yes
C24 . Fe2 . C30 . 119.0(11) yes
C25 . Fe2 . C30 . 109.2(10) yes
C26 . Fe2 . C27 . 39.8(6) yes
C26 . Fe2 . C28 . 66.9(8) yes
C27 . Fe2 . C28 . 40.4(9) yes
C26 . Fe2 . C29 . 66.5(8) yes
C27 . Fe2 . C29 . 67.3(10) yes
C28 . Fe2 . C29 . 39.9(10) yes
C26 . Fe2 . C30 . 40.3(8) yes
C27 . Fe2 . C30 . 68.2(8) yes
C28 . Fe2 . C30 . 68.0(8) yes
C29 . Fe2 . C30 . 40.2(8) yes
Fe1 . C1 . C2 . 67.0(10) yes
Fe1 . C1 . C5 . 69.8(9) yes
C2 . C1 . C5 . 105.6(19) yes
Fe1 . C1 . C21 . 125.2(9) yes
C2 . C1 . C21 . 128.1(16) yes
C5 . C1 . C21 . 126.2(16) yes
Fe1 . C2 . C1 . 73.1(11) yes
Fe1 . C2 . C3 . 70.5(13) yes
C1 . C2 . C3 . 111.5(21) yes
Fe1 . C2 . H1 . 124.3(7) no
C1 . C2 . H1 . 123.2(13) no
C3 . C2 . H1 . 125.3(13) no
Fe1 . C3 . C2 . 69.2(11) yes
Fe1 . C3 . C4 . 70.1(13) yes
C2 . C3 . C4 . 106.3(18) yes
Fe1 . C3 . H2 . 125.4(6) no
C2 . C3 . H2 . 125.8(13) no
C4 . C3 . H2 . 127.9(11) no
Fe1 . C4 . C3 . 69.2(13) yes
Fe1 . C4 . C5 . 71.8(11) yes
C3 . C4 . C5 . 108.8(18) yes
Fe1 . C4 . H3 . 125.6(5) no
C3 . C4 . H3 . 125.7(11) no
C5 . C4 . H3 . 125.5(12) no
Fe1 . C5 . C1 . 70.0(9) yes
Fe1 . C5 . C4 . 68.2(11) yes
C1 . C5 . C4 . 107.8(19) yes
Fe1 . C5 . H4 . 125.3(5) no
C1 . C5 . H4 . 124.6(12) no
C4 . C5 . H4 . 127.6(12) no
Fe1 . C6 . C7 . 68.5(11) yes
Fe1 . C6 . C10 . 66.9(12) yes
C7 . C6 . C10 . 103.1(20) yes
Fe1 . C6 . C11 . 126.2(13) yes
C7 . C6 . C11 . 128.6(20) yes
C10 . C6 . C11 . 128.4(20) yes
Fe1 . C7 . C6 . 71.6(11) yes
Fe1 . C7 . C8 . 69.2(13) yes
C6 . C7 . C8 . 109.6(23) yes
Fe1 . C7 . H5 . 125.9(7) no
C6 . C7 . H5 . 125.8(14) no
C8 . C7 . H5 . 124.6(16) no
Fe1 . C8 . C7 . 72.8(12) yes
Fe1 . C8 . C9 . 68.9(12) yes
C7 . C8 . C9 . 111.9(21) yes
Fe1 . C8 . H6 . 123.7(7) no
C7 . C8 . H6 . 124.1(16) no
C9 . C8 . H6 . 124.0(14) no
Fe1 . C9 . C8 . 69.8(12) yes
Fe1 . C9 . C10 . 71.1(12) yes
C8 . C9 . C10 . 103.9(21) yes
Fe1 . C9 . H7 . 126.0(7) no
C8 . C9 . H7 . 127.4(14) no
C10 . C9 . H7 . 128.5(14) no
Fe1 . C10 . C6 . 72.1(12) yes
Fe1 . C10 . C9 . 69.1(12) yes
C6 . C10 . C9 . 111.4(20) yes
Fe1 . C10 . H8 . 122.9(6) no
C6 . C10 . H8 . 124.3(13) no
C9 . C10 . H8 . 124.1(14) no
C6 . C11 . C12 . 115.7(15) yes
C6 . C11 . H9 . 106.8(11) no
C12 . C11 . H9 . 107.3(10) no
C6 . C11 . H10 . 109.2(10) no
C12 . C11 . H10 . 108.2(10) no
H9 . C11 . H10 . 109.460 no
C11 . C12 . C13 . 111.4(17) yes
C11 . C12 . C15 . 111.3(16) yes
C13 . C12 . C15 . 111.1(16) yes
C11 . C12 . H11 . 105.6(10) no
C13 . C12 . H11 . 107.7(12) no
C15 . C12 . H11 . 109.5(11) no
C12 . C13 . C14 . 116.3(19) yes
C12 . C13 . H12 . 105.8(12) no
C14 . C13 . H12 . 107.0(14) no
C12 . C13 . H13 . 109.0(11) no
C14 . C13 . H13 . 109.1(15) no
H12 . C13 . H13 . 109.465 no
C13 . C14 . H14 . 110.8(15) no
C13 . C14 . H15 . 109.0(14) no
H14 . C14 . H15 . 109.470 no
C13 . C14 . H16 . 108.6(14) no
H14 . C14 . H16 . 109.477 no
H15 . C14 . H16 . 109.469 no
C12 . C15 . C16 . 128.1(19) yes
C12 . C15 . C20 . 116.8(20) yes
C16 . C15 . C20 . 114.7(21) yes
C15 . C16 . C17 . 124.5(25) yes
C15 . C16 . H17 . 118.1(13) no
C17 . C16 . H17 . 117.3(18) no
C16 . C17 . C18 . 118.6(25) yes
C16 . C17 . H18 . 123.2(19) no
C18 . C17 . H18 . 118.1(16) no
C17 . C18 . C19 . 120.0(22) yes
C17 . C18 . H19 . 121.1(16) no
C19 . C18 . H19 . 118.8(19) no
C18 . C19 . C20 . 117.2(28) yes
C18 . C19 . H20 . 121.3(19) no
C20 . C19 . H20 . 121.5(19) no
C15 . C20 . C19 . 124.8(26) yes
C15 . C20 . H21 . 118.0(15) no
C19 . C20 . H21 . 117.3(19) no
Fe2 . C21 . C1 . 124.7(9) yes
Fe2 . C21 . C22 . 68.6(9) yes
C1 . C21 . C22 . 124.9(16) yes
Fe2 . C21 . C25 . 66.8(10) yes
C1 . C21 . C25 . 127.9(16) yes
C22 . C21 . C25 . 106.9(18) yes
Fe2 . C22 . C21 . 70.8(10) yes
Fe2 . C22 . C23 . 68.8(10) yes
C21 . C22 . C23 . 106.4(21) yes
Fe2 . C22 . H22 . 127.0(7) no
C21 . C22 . H22 . 126.8(12) no
C23 . C22 . H22 . 126.7(14) no
Fe2 . C23 . C22 . 70.8(11) yes
Fe2 . C23 . C24 . 69.3(11) yes
C22 . C23 . C24 . 108.8(16) yes
Fe2 . C23 . H23 . 125.5(6) no
C22 . C23 . H23 . 125.3(14) no
C24 . C23 . H23 . 125.9(12) no
Fe2 . C24 . C23 . 70.0(11) yes
Fe2 . C24 . C25 . 69.6(12) yes
C23 . C24 . C25 . 108.3(20) yes
Fe2 . C24 . H24 . 124.7(6) no
C23 . C24 . H24 . 124.7(12) no
C25 . C24 . H24 . 127.0(15) no
Fe2 . C25 . C21 . 72.8(11) yes
Fe2 . C25 . C24 . 70.7(11) yes
C21 . C25 . C24 . 109.3(22) yes
Fe2 . C25 . H25 . 125.8(8) no
C21 . C25 . H25 . 125.4(13) no
C24 . C25 . H25 . 125.2(15) no
Fe2 . C26 . C27 . 70.2(10) yes
Fe2 . C26 . C30 . 68.1(11) yes
C27 . C26 . C30 . 109.2(18) yes
Fe2 . C26 . C31 . 126.6(11) yes
C27 . C26 . C31 . 125.0(17) yes
C30 . C26 . C31 . 125.8(18) yes
Fe2 . C27 . C26 . 69.9(11) yes
Fe2 . C27 . C28 . 68.3(11) yes
C26 . C27 . C28 . 106.2(18) yes
Fe2 . C27 . H26 . 127.5(5) no
C26 . C27 . H26 . 128.3(12) no
C28 . C27 . H26 . 125.5(12) no
Fe2 . C28 . C27 . 71.3(11) yes
Fe2 . C28 . C29 . 69.0(10) yes
C27 . C28 . C29 . 107.9(17) yes
Fe2 . C28 . H27 . 126.0(6) no
C27 . C28 . H27 . 127.8(12) no
C29 . C28 . H27 . 124.3(14) no
Fe2 . C29 . C28 . 71.1(13) yes
Fe2 . C29 . C30 . 70.6(11) yes
C28 . C29 . C30 . 110.5(23) yes
Fe2 . C29 . H28 . 126.8(8) no
C28 . C29 . H28 . 126.7(14) no
C30 . C29 . H28 . 122.8(16) no
Fe2 . C30 . C26 . 71.6(11) yes
Fe2 . C30 . C29 . 69.2(11) yes
C26 . C30 . C29 . 106.2(21) yes
Fe2 . C30 . H29 . 126.9(6) no
C26 . C30 . H29 . 126.2(12) no
C29 . C30 . H29 . 127.4(17) no
C26 . C31 . C32 . 116.0(14) yes
C26 . C31 . H30 . 110.3(10) no
C32 . C31 . H30 . 107.6(10) no
C26 . C31 . H31 . 107.5(9) no
C32 . C31 . H31 . 105.7(9) no
H30 . C31 . H31 . 109.462 no
C31 . C32 . C33 . 113.0(15) yes
C31 . C32 . C35 . 110.4(14) yes
C33 . C32 . C35 . 108.3(16) yes
C31 . C32 . H32 . 107.0(10) no
C33 . C32 . H32 . 109.5(11) no
C35 . C32 . H32 . 108.6(10) no
C32 . C33 . C34 . 114.1(17) yes
C32 . C33 . H33 . 107.8(11) no
C34 . C33 . H33 . 105.2(12) no
C32 . C33 . H34 . 110.3(11) no
C34 . C33 . H34 . 109.9(12) no
H33 . C33 . H34 . 109.457 no
C33 . C34 . H35 . 106.4(12) no
C33 . C34 . H36 . 111.1(12) no
H35 . C34 . H36 . 109.467 no
C33 . C34 . H37 . 110.9(11) no
H35 . C34 . H37 . 109.475 no
H36 . C34 . H37 . 109.476 no
C32 . C35 . C36 . 117.3(20) yes
C32 . C35 . C40 . 123.7(16) yes
C36 . C35 . C40 . 118.9(19) yes
C35 . C36 . C37 . 120.5(22) yes
C35 . C36 . H38 . 121.0(14) no
C37 . C36 . H38 . 118.5(15) no
C36 . C37 . C38 . 119.8(21) yes
C36 . C37 . H39 . 119.1(14) no
C38 . C37 . H39 . 121.1(13) no
C37 . C38 . C39 . 119.9(20) yes
C37 . C38 . H40 . 119.8(14) no
C39 . C38 . H40 . 120.3(13) no
C38 . C39 . C40 . 122.4(21) yes
C38 . C39 . H41 . 119.6(13) no
C40 . C39 . H41 . 118.0(13) no
C35 . C40 . C39 . 118.4(19) yes
C35 . C40 . H42 . 120.7(10) no
C39 . C40 . H42 . 120.9(13) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I1 . I2 . 2.869(2) yes
I2 . I3 . 2.920(2) yes
I4 . I5 . 2.7643(17) yes
Fe1 . C1 . 2.103(17) yes
Fe1 . C2 . 2.024(18) yes
Fe1 . C3 . 2.04(2) yes
Fe1 . C4 . 2.05(2) yes
Fe1 . C5 . 2.100(16) yes
Fe1 . C6 . 2.128(19) yes
Fe1 . C7 . 2.09(2) yes
Fe1 . C8 . 2.04(2) yes
Fe1 . C9 . 2.030(19) yes
Fe1 . C10 . 2.06(2) yes
Fe2 . C21 . 2.084(16) yes
Fe2 . C22 . 2.053(17) yes
Fe2 . C23 . 2.027(17) yes
Fe2 . C24 . 2.018(18) yes
Fe2 . C25 . 2.005(19) yes
Fe2 . C26 . 2.093(18) yes
Fe2 . C27 . 2.10(2) yes
Fe2 . C28 . 2.057(18) yes
Fe2 . C29 . 2.029(18) yes
Fe2 . C30 . 2.047(19) yes
C1 . C2 . 1.41(3) yes
C1 . C5 . 1.45(2) yes
C1 . C21 . 1.442(18) yes
C2 . C3 . 1.40(3) yes
C2 . H1 . 0.950 no
C3 . C4 . 1.42(3) yes
C3 . H2 . 0.950 no
C4 . C5 . 1.42(3) yes
C4 . H3 . 0.950 no
C5 . H4 . 0.950 no
C6 . C7 . 1.44(3) yes
C6 . C10 . 1.47(3) yes
C6 . C11 . 1.46(3) yes
C7 . C8 . 1.34(4) yes
C7 . H5 . 0.950 no
C8 . C9 . 1.43(4) yes
C8 . H6 . 0.950 no
C9 . C10 . 1.39(3) yes
C9 . H7 . 0.950 no
C10 . H8 . 0.950 no
C11 . C12 . 1.54(3) yes
C11 . H9 . 0.950 no
C11 . H10 . 0.950 no
C12 . C13 . 1.53(3) yes
C12 . C15 . 1.51(3) yes
C12 . H11 . 0.950 no
C13 . C14 . 1.45(3) yes
C13 . H12 . 0.950 no
C13 . H13 . 0.950 no
C14 . H14 . 0.950 no
C14 . H15 . 0.950 no
C14 . H16 . 0.950 no
C15 . C16 . 1.32(3) yes
C15 . C20 . 1.41(3) yes
C16 . C17 . 1.28(3) yes
C16 . H17 . 0.950 no
C17 . C18 . 1.49(4) yes
C17 . H18 . 0.950 no
C18 . C19 . 1.27(4) yes
C18 . H19 . 0.950 no
C19 . C20 . 1.36(3) yes
C19 . H20 . 0.950 no
C20 . H21 . 0.950 no
C21 . C22 . 1.44(3) yes
C21 . C25 . 1.41(3) yes
C22 . C23 . 1.41(3) yes
C22 . H22 . 0.950 no
C23 . C24 . 1.41(3) yes
C23 . H23 . 0.950 no
C24 . C25 . 1.37(3) yes
C24 . H24 . 0.950 no
C25 . H25 . 0.950 no
C26 . C27 . 1.43(2) yes
C26 . C30 . 1.43(3) yes
C26 . C31 . 1.52(2) yes
C27 . C28 . 1.44(3) yes
C27 . H26 . 0.950 no
C28 . C29 . 1.39(4) yes
C28 . H27 . 0.950 no
C29 . C30 . 1.40(3) yes
C29 . H28 . 0.950 no
C30 . H29 . 0.950 no
C31 . C32 . 1.51(2) yes
C31 . H30 . 0.950 no
C31 . H31 . 0.950 no
C32 . C33 . 1.51(3) yes
C32 . C35 . 1.59(3) yes
C32 . H32 . 0.950 no
C33 . C34 . 1.57(3) yes
C33 . H33 . 0.950 no
C33 . H34 . 0.950 no
C34 . H35 . 0.950 no
C34 . H36 . 0.950 no
C34 . H37 . 0.950 no
C35 . C36 . 1.40(3) yes
C35 . C40 . 1.40(3) yes
C36 . C37 . 1.33(3) yes
C36 . H38 . 0.950 no
C37 . C38 . 1.36(3) yes
C37 . H39 . 0.950 no
C38 . C39 . 1.37(3) yes
C38 . H40 . 0.950 no
C39 . C40 . 1.32(3) yes
C39 . H41 . 0.950 no
C40 . H42 . 0.950 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_site_symmetry_1
_geom_contact_atom_site_label_2
_geom_contact_site_symmetry_2
_geom_contact_distance
_geom_contact_publ_flag
I1 . I2 . 2.869(2) yes
I1 . I5 1_655 3.405(2) yes
I1 . H4 1_545 3.461(18) no
I1 . H14 2_647 3.07(3) no
I1 . H19 2_547 3.16(3) no
I1 . H23 2_647 3.291(18) no
I1 . H26 1_545 3.48(2) no
I2 . I3 . 2.920(2) yes
I2 . H3 1_545 3.41(2) no
I2 . H4 1_545 3.361(18) no
I2 . H16 . 3.46(3) no
I2 . H20 2_547 3.27(2) no
I2 . H24 . 3.46(2) no
I2 . H25 . 3.32(2) no
I2 . H36 1_545 3.27(2) no
I3 . I4 . 3.305(2) yes
I3 . H2 2_546 3.23(2) no
I3 . H40 2_646 3.27(2) no
I4 . I5 . 2.7643(17) yes
I4 . H17 . 3.30(2) no
I4 . H21 2_547 3.48(3) no
I4 . H34 2_546 3.50(2) no
I4 . H38 1_445 3.27(2) no
I4 . H42 2_546 3.358(19) no
I5 . H18 . 3.26(4) no
I5 . H21 2_547 3.45(3) no
I5 . H26 1_445 3.34(2) no
I5 . H38 1_445 3.31(2) no
Fe1 . C11 . 3.217(18) yes
Fe1 . C21 . 3.162(17) yes
Fe1 . H1 . 2.68(2) no
Fe1 . H2 . 2.70(2) no
Fe1 . H3 . 2.72(2) no
Fe1 . H4 . 2.761(17) no
Fe1 . H5 . 2.75(2) no
Fe1 . H6 . 2.69(2) no
Fe1 . H7 . 2.70(2) no
Fe1 . H8 . 2.69(2) no
Fe1 . H10 . 3.150(18) no
Fe2 . C1 . 3.138(17) yes
Fe2 . C31 . 3.239(16) yes
Fe2 . H22 . 2.73(2) no
Fe2 . H23 . 2.692(17) no
Fe2 . H24 . 2.676(19) no
Fe2 . H25 . 2.67(2) no
Fe2 . H26 . 2.78(2) no
Fe2 . H27 . 2.727(18) no
Fe2 . H28 . 2.71(2) no
Fe2 . H29 . 2.73(2) no
Fe2 . H31 . 3.222(16) no
C1 . C22 . 2.55(3) yes
C1 . C25 . 2.57(3) yes
C1 . H2 . 3.23(3) no
C1 . H3 . 3.23(3) no
C1 . H10 . 3.32(3) no
C1 . H22 . 2.86(3) no
C1 . H25 . 2.87(3) no
C1 . H31 . 2.87(2) no
C2 . C7 . 3.39(2) yes
C2 . C21 . 2.56(2) yes
C2 . C25 . 3.18(3) yes
C2 . H3 . 3.18(3) no
C2 . H4 . 3.19(3) no
C2 . H25 . 3.05(3) no
C2 . H31 . 3.15(2) no
C2 . H37 2_546 3.30(3) no
C3 . C8 . 3.23(3) yes
C3 . H4 . 3.23(3) no
C3 . H6 . 3.30(3) no
C3 . H35 . 3.15(3) no
C3 . H37 2_546 3.22(3) no
C3 . H39 1_455 3.44(3) no
C4 . C8 . 3.49(3) yes
C4 . C9 . 3.20(3) yes
C4 . H1 . 3.18(3) no
C4 . H7 . 3.29(3) no
C4 . H31 . 3.49(2) no
C4 . H35 . 3.11(3) no
C4 . H39 1_455 3.46(3) no
C5 . C10 . 3.44(3) yes
C5 . C21 . 2.58(3) yes
C5 . C22 . 3.12(3) yes
C5 . H1 . 3.19(3) no
C5 . H2 . 3.23(3) no
C5 . H22 . 2.96(3) no
C5 . H31 . 3.10(2) no
C6 . C12 . 2.54(3) yes
C6 . C15 . 2.95(3) yes
C6 . C16 . 3.30(3) yes
C6 . H6 . 3.18(3) no
C6 . H7 . 3.28(3) no
C6 . H11 . 2.76(3) no
C6 . H17 . 3.12(3) no
C7 . C11 . 2.61(3) yes
C7 . H7 . 3.21(4) no
C7 . H8 . 3.19(3) no
C7 . H9 . 2.66(3) no
C7 . H10 . 3.10(3) no
C7 . H17 . 3.46(3) no
C7 . H28 1_455 3.31(3) no
C7 . H37 2_546 3.38(3) no
C8 . C28 1_455 3.26(2) yes
C8 . C29 1_455 3.35(3) yes
C8 . H2 . 3.34(3) no
C8 . H8 . 3.15(3) no
C8 . H27 1_455 3.27(2) no
C8 . H28 1_455 3.40(3) no
C9 . H3 . 3.29(3) no
C9 . H5 . 3.21(4) no
C9 . H27 1_455 3.21(3) no
C10 . C11 . 2.64(3) yes
C10 . C12 . 3.20(3) yes
C10 . C15 . 3.42(3) yes
C10 . H5 . 3.20(3) no
C10 . H6 . 3.14(3) no
C10 . H9 . 3.35(3) no
C10 . H10 . 2.98(3) no
C10 . H11 . 3.02(3) no
C11 . C13 . 2.54(3) yes
C11 . C14 . 3.00(3) yes
C11 . C15 . 2.51(3) yes
C11 . C16 . 3.06(3) yes
C11 . H5 . 2.93(3) no
C11 . H8 . 2.93(3) no
C11 . H12 . 3.32(3) no
C11 . H13 . 2.79(3) no
C11 . H14 . 3.23(3) no
C11 . H16 . 2.69(3) no
C11 . H17 . 2.81(3) no
C12 . C14 . 2.53(3) yes
C12 . C16 . 2.54(3) yes
C12 . H8 . 3.13(3) no
C12 . H14 . 2.72(3) no
C12 . H15 . 3.33(3) no
C12 . H16 . 2.74(3) no
C12 . H17 . 2.72(3) no
C12 . H21 . 2.59(4) no
C13 . C15 . 2.50(3) yes
C13 . C16 . 3.29(3) yes
C13 . C20 . 3.33(4) yes
C13 . H9 . 2.65(3) no
C13 . H10 . 2.73(3) no
C13 . H17 . 3.35(3) no
C13 . H21 . 3.36(4) no
C13 . H27 2_647 3.36(3) no
C14 . H9 . 3.15(3) no
C14 . H10 . 2.70(3) no
C14 . H11 . 2.73(3) no
C15 . C18 . 2.75(3) yes
C15 . H8 . 3.44(3) no
C15 . H8 2_547 3.48(3) no
C15 . H9 . 2.74(3) no
C15 . H10 . 3.31(3) no
C15 . H12 . 2.66(3) no
C15 . H13 . 2.64(3) no
C15 . H18 . 3.17(3) no
C15 . H20 . 3.31(3) no
C16 . C19 . 2.74(3) yes
C16 . H8 2_547 3.32(3) no
C16 . H9 . 2.91(3) no
C16 . H11 . 3.26(3) no
C16 . H13 . 3.04(3) no
C16 . H19 . 3.24(3) no
C16 . H21 . 3.16(4) no
C17 . C20 . 2.65(4) yes
C17 . H8 2_547 3.18(4) no
C17 . H20 . 3.28(4) no
C17 . H28 1_455 3.46(4) no
C18 . H4 2_547 3.40(3) no
C18 . H8 2_547 3.19(4) no
C18 . H17 . 3.25(4) no
C18 . H21 . 3.09(4) no
C18 . H23 1_455 3.14(3) no
C19 . H8 2_547 3.29(3) no
C19 . H13 2_557 2.89(4) no
C19 . H18 . 3.23(4) no
C20 . H7 2_547 3.45(4) no
C20 . H8 2_547 3.39(3) no
C20 . H11 . 2.53(4) no
C20 . H12 . 3.09(4) no
C20 . H13 2_557 3.08(4) no
C20 . H17 . 3.18(4) no
C20 . H19 . 3.12(4) no
C21 . C26 . 3.48(2) yes
C21 . H1 . 2.84(3) no
C21 . H4 . 2.86(3) no
C21 . H10 . 2.85(2) no
C21 . H23 . 3.20(2) no
C21 . H24 . 3.19(3) no
C21 . H31 . 3.38(2) no
C22 . C27 . 3.36(3) yes
C22 . H4 . 2.94(3) no
C22 . H10 . 3.28(3) no
C22 . H24 . 3.20(3) no
C22 . H25 . 3.21(3) no
C23 . C28 . 3.25(3) yes
C23 . C29 . 3.47(3) yes
C23 . H14 . 3.33(3) no
C23 . H19 1_655 3.50(3) no
C23 . H25 . 3.16(3) no
C23 . H27 . 3.38(3) no
C24 . C29 . 3.25(3) yes
C24 . H10 . 3.49(3) no
C24 . H16 . 3.20(3) no
C24 . H22 . 3.21(3) no
C24 . H28 . 3.38(3) no
C25 . C30 . 3.30(3) yes
C25 . H1 . 3.02(3) no
C25 . H10 . 3.08(3) no
C25 . H22 . 3.21(3) no
C25 . H23 . 3.16(3) no
C25 . H29 . 3.47(3) no
C26 . C32 . 2.57(3) yes
C26 . C35 . 3.04(3) yes
C26 . H27 . 3.21(3) no
C26 . H28 . 3.17(3) no
C26 . H32 . 2.76(3) no
C27 . C31 . 2.62(3) yes
C27 . C32 . 3.26(3) yes
C27 . H28 . 3.21(3) no
C27 . H29 . 3.24(3) no
C27 . H30 . 3.37(3) no
C27 . H31 . 2.83(2) no
C27 . H32 . 3.01(3) no
C28 . H6 1_655 3.25(2) no
C28 . H15 2_657 3.50(4) no
C28 . H23 . 3.36(3) no
C28 . H29 . 3.21(3) no
C29 . H6 1_655 3.19(3) no
C29 . H24 . 3.35(3) no
C29 . H26 . 3.20(4) no
C30 . C31 . 2.62(3) yes
C30 . H25 . 3.44(3) no
C30 . H26 . 3.25(3) no
C30 . H27 . 3.20(3) no
C30 . H30 . 2.70(3) no
C30 . H31 . 3.19(3) no
C30 . H33 2_646 3.40(3) no
C31 . C33 . 2.52(3) yes
C31 . C34 . 3.13(3) yes
C31 . C35 . 2.55(2) yes
C31 . C40 . 3.19(2) yes
C31 . H26 . 2.93(3) no
C31 . H29 . 2.92(3) no
C31 . H33 . 3.32(3) no
C31 . H34 . 2.72(3) no
C31 . H35 . 2.82(3) no
C31 . H36 . 3.42(3) no
C31 . H42 . 3.07(2) no
C32 . C34 . 2.58(3) yes
C32 . C36 . 2.55(3) yes
C32 . C40 . 2.64(2) yes
C32 . H26 . 3.27(3) no
C32 . H35 . 2.76(2) no
C32 . H36 . 2.77(3) no
C32 . H37 . 3.39(3) no
C32 . H38 . 2.68(3) no
C32 . H42 . 2.81(2) no
C33 . C35 . 2.51(3) yes
C33 . C40 . 3.15(3) yes
C33 . H5 2_556 3.30(3) no
C33 . H30 . 2.63(3) no
C33 . H31 . 2.70(3) no
C33 . H41 2_656 3.48(4) no
C33 . H42 . 3.08(3) no
C34 . H2 2_556 3.49(3) no
C34 . H5 2_556 3.49(3) no
C34 . H30 . 3.34(3) no
C34 . H31 . 2.79(3) no
C34 . H32 . 2.73(3) no
C34 . H41 2_656 3.36(3) no
C35 . C38 . 2.72(3) yes
C35 . H29 2_656 3.01(3) no
C35 . H30 . 2.76(2) no
C35 . H31 . 3.34(2) no
C35 . H33 . 2.62(3) no
C35 . H34 . 2.71(3) no
C35 . H39 . 3.23(3) no
C35 . H41 . 3.20(3) no
C36 . C39 . 2.71(3) yes
C36 . H6 1_655 3.34(3) no
C36 . H29 2_656 2.97(3) no
C36 . H32 . 2.56(3) no
C36 . H33 . 3.35(3) no
C36 . H40 . 3.19(3) no
C36 . H42 . 3.28(3) no
C36 . H42 2_656 3.44(3) no
C37 . C40 . 2.75(3) yes
C37 . H2 1_655 3.29(3) no
C37 . H6 1_655 3.15(4) no
C37 . H29 2_656 2.97(3) no
C37 . H41 . 3.22(3) no
C38 . H2 1_655 3.15(3) no
C38 . H6 1_655 3.50(3) no
C38 . H25 2_656 3.25(4) no
C38 . H29 2_656 2.92(3) no
C38 . H36 2_646 3.23(3) no
C38 . H38 . 3.18(3) no
C38 . H42 . 3.21(3) no
C39 . H29 2_656 2.98(4) no
C39 . H33 2_646 3.13(4) no
C39 . H36 2_646 3.09(3) no
C39 . H39 . 3.23(3) no
C40 . H29 2_656 3.03(3) no
C40 . H30 . 2.98(2) no
C40 . H32 . 3.38(2) no
C40 . H33 . 3.31(3) no
C40 . H33 2_646 3.41(3) no
C40 . H34 . 2.90(3) no
C40 . H38 . 3.28(3) no
C40 . H40 . 3.20(3) no
H1 . H2 . 2.50(3) no
H1 . H5 . 3.42(2) no
H1 . H25 . 2.61(3) no
H1 . H37 2_546 2.88(2) no
H2 . H3 . 2.56(3) no
H2 . H6 . 3.14(3) no
H2 . H35 . 3.33(3) no
H2 . H36 2_546 3.44(3) no
H2 . H37 2_546 2.72(3) no
H2 . H39 1_455 2.94(3) no
H2 . H40 1_455 2.72(3) no
H3 . H4 . 2.55(3) no
H3 . H7 . 3.11(3) no
H3 . H35 . 3.26(3) no
H3 . H39 1_455 2.95(3) no
H4 . H8 . 3.44(3) no
H4 . H19 2_557 2.96(3) no
H4 . H20 2_557 3.28(3) no
H4 . H22 . 2.51(3) no
H5 . H9 . 2.66(3) no
H5 . H10 . 3.40(3) no
H5 . H17 . 3.44(3) no
H5 . H28 1_455 3.22(3) no
H5 . H33 2_546 3.21(3) no
H5 . H34 2_546 2.80(3) no
H5 . H37 2_546 2.87(3) no
H6 . H7 . 2.54(4) no
H6 . H28 1_455 3.40(3) no
H6 . H33 2_546 2.96(4) no
H6 . H37 2_546 3.19(3) no
H6 . H39 1_455 3.29(4) no
H7 . H8 . 2.52(3) no
H7 . H12 2_557 3.23(3) no
H7 . H21 2_557 3.32(4) no
H7 . H27 1_455 3.39(3) no
H8 . H10 . 3.16(3) no
H8 . H11 . 2.68(3) no
H9 . H11 . 2.76(3) no
H9 . H13 . 2.57(3) no
H9 . H16 . 2.70(3) no
H10 . H13 . 3.12(3) no
H10 . H14 . 2.79(3) no
H10 . H25 . 3.40(3) no
H11 . H13 . 2.79(3) no
H11 . H14 . 2.58(3) no
H11 . H16 . 3.06(3) no
H12 . H16 . 2.72(3) no
H12 . H21 . 2.98(4) no
H12 . H26 2_647 3.50(3) no
H12 . H27 2_647 2.78(3) no
H13 . H14 . 2.76(3) no
H13 . H17 . 2.93(3) no
H13 . H20 2_547 2.79(4) no
H13 . H21 2_547 3.09(4) no
H13 . H27 2_647 3.34(3) no
H14 . H23 . 3.31(4) no
H15 . H19 2_547 3.47(5) no
H15 . H22 2_647 3.23(3) no
H15 . H23 2_647 2.96(4) no
H15 . H27 2_647 2.89(4) no
H16 . H20 2_547 3.43(4) no
H16 . H24 . 3.28(3) no
H17 . H21 2_547 3.21(4) no
H17 . H28 1_455 3.32(3) no
H18 . H23 1_455 3.28(4) no
H18 . H24 1_455 3.07(3) no
H18 . H28 1_455 3.19(4) no
H19 . H22 2_547 3.47(4) no
H19 . H23 1_455 2.59(3) no
H22 . H23 . 2.52(3) no
H22 . H26 . 3.42(3) no
H23 . H24 . 2.50(3) no
H23 . H27 . 3.21(3) no
H24 . H28 . 3.22(3) no
H25 . H29 . 3.34(3) no
H25 . H40 2_646 2.71(4) no
H26 . H27 . 2.57(3) no
H26 . H31 . 2.96(3) no
H26 . H32 . 2.76(3) no
H29 . H30 . 2.66(3) no
H29 . H33 2_646 3.07(3) no
H29 . H38 2_646 3.48(3) no
H29 . H40 2_646 3.39(3) no
H30 . H32 . 2.76(3) no
H30 . H33 . 3.49(3) no
H30 . H35 . 2.94(3) no
H30 . H42 . 2.59(2) no
H31 . H34 . 3.00(3) no
H31 . H36 . 2.98(3) no
H32 . H34 . 2.80(3) no
H32 . H35 . 3.00(3) no
H32 . H36 . 2.58(3) no
H32 . H41 2_656 2.89(3) no
H33 . H35 . 2.77(3) no
H33 . H38 . 3.47(3) no
H33 . H41 2_656 3.05(4) no
H33 . H42 . 3.42(3) no
H34 . H36 . 2.85(3) no
H34 . H42 . 2.58(3) no
H36 . H40 2_656 2.97(4) no
H36 . H41 2_656 2.63(3) no
H37 . H40 2_656 3.49(3) no
H38 . H42 2_656 2.85(3) no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_site_symmetry_1
_geom_torsion_atom_site_label_2
_geom_torsion_site_symmetry_2
_geom_torsion_atom_site_label_3
_geom_torsion_site_symmetry_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C2 . Fe1 . C1 . C2 . 0.0(17) yes
C2 . Fe1 . C1 . C5 . 117.9(28) yes
C2 . Fe1 . C1 . C21 . -121.4(39) yes
C3 . Fe1 . C1 . C2 . -36.7(21) yes
C3 . Fe1 . C1 . C5 . 81.2(23) yes
C3 . Fe1 . C1 . C21 . -158.1(35) yes
C4 . Fe1 . C1 . C2 . -80.8(24) yes
C4 . Fe1 . C1 . C5 . 37.1(20) yes
C4 . Fe1 . C1 . C21 . 157.8(35) yes
C5 . Fe1 . C1 . C2 . -117.9(28) yes
C5 . Fe1 . C1 . C5 . 0.0(16) yes
C5 . Fe1 . C1 . C21 . 120.7(39) yes
C6 . Fe1 . C1 . C2 . 115.1(30) yes
C6 . Fe1 . C1 . C5 . -127.0(30) yes
C6 . Fe1 . C1 . C21 . -6.3(45) yes
C7 . Fe1 . C1 . C2 . 71.8(39) yes
C7 . Fe1 . C1 . C5 . -170.3(39) yes
C7 . Fe1 . C1 . C21 . -49.6(53) yes
C8 . Fe1 . C1 . C2 . 29.0(12) yes
C8 . Fe1 . C1 . C5 . 146.9(12) yes
C8 . Fe1 . C1 . C21 . -92.4(12) yes
C9 . Fe1 . C1 . C2 . -153.3(70) yes
C9 . Fe1 . C1 . C5 . -35.4(69) yes
C9 . Fe1 . C1 . C21 . 85.3(75) yes
C10 . Fe1 . C1 . C2 . 160.8(35) yes
C10 . Fe1 . C1 . C5 . -81.3(34) yes
C10 . Fe1 . C1 . C21 . 39.4(49) yes
C1 . Fe1 . C2 . C1 . 0.0(15) yes
C1 . Fe1 . C2 . C3 . -120.9(30) yes
C3 . Fe1 . C2 . C1 . 120.9(31) yes
C3 . Fe1 . C2 . C3 . 0.0(19) yes
C4 . Fe1 . C2 . C1 . 81.9(24) yes
C4 . Fe1 . C2 . C3 . -39.0(22) yes
C5 . Fe1 . C2 . C1 . 38.4(19) yes
C5 . Fe1 . C2 . C3 . -82.5(23) yes
C6 . Fe1 . C2 . C1 . -87.4(33) yes
C6 . Fe1 . C2 . C3 . 151.8(33) yes
C7 . Fe1 . C2 . C1 . -130.2(30) yes
C7 . Fe1 . C2 . C3 . 108.9(31) yes
C8 . Fe1 . C2 . C1 . -170.4(41) yes
C8 . Fe1 . C2 . C3 . 68.7(40) yes
C9 . Fe1 . C2 . C1 . 146.6(83) yes
C9 . Fe1 . C2 . C3 . 25.7(86) yes
C10 . Fe1 . C2 . C1 . -51.2(82) yes
C10 . Fe1 . C2 . C3 . -172.1(80) yes
C1 . Fe1 . C3 . C2 . 36.4(20) yes
C1 . Fe1 . C3 . C4 . -80.8(24) yes
C2 . Fe1 . C3 . C2 . 0.0(17) yes
C2 . Fe1 . C3 . C4 . -117.2(32) yes
C4 . Fe1 . C3 . C2 . 117.2(32) yes
C4 . Fe1 . C3 . C4 . 0.0(18) yes
C5 . Fe1 . C3 . C2 . 79.9(24) yes
C5 . Fe1 . C3 . C4 . -37.2(21) yes
C6 . Fe1 . C3 . C2 . -63.4(65) yes
C6 . Fe1 . C3 . C4 . 179.4(61) yes
C7 . Fe1 . C3 . C2 . -90.0(34) yes
C7 . Fe1 . C3 . C4 . 152.8(34) yes
C8 . Fe1 . C3 . C2 . -128.4(34) yes
C8 . Fe1 . C3 . C4 . 114.4(34) yes
C9 . Fe1 . C3 . C2 . -169.9(35) yes
C9 . Fe1 . C3 . C4 . 73.0(35) yes
C10 . Fe1 . C3 . C2 . 172.3(78) yes
C10 . Fe1 . C3 . C4 . 55.2(82) yes
C1 . Fe1 . C4 . C3 . 81.8(24) yes
C1 . Fe1 . C4 . C5 . -37.4(20) yes
C2 . Fe1 . C4 . C3 . 38.5(21) yes
C2 . Fe1 . C4 . C5 . -80.6(24) yes
C3 . Fe1 . C4 . C3 . 0.0(19) yes
C3 . Fe1 . C4 . C5 . -119.2(32) yes
C5 . Fe1 . C4 . C3 . 119.2(32) yes
C5 . Fe1 . C4 . C5 . 0.0(16) yes
C6 . Fe1 . C4 . C3 . -179.0(11) yes
C6 . Fe1 . C4 . C5 . 61.9(11) yes
C7 . Fe1 . C4 . C3 . -54.3(61) yes
C7 . Fe1 . C4 . C5 . -173.5(58) yes
C8 . Fe1 . C4 . C3 . -81.1(37) yes
C8 . Fe1 . C4 . C5 . 159.8(38) yes
C9 . Fe1 . C4 . C3 . -122.7(31) yes
C9 . Fe1 . C4 . C5 . 118.1(30) yes
C10 . Fe1 . C4 . C3 . -159.3(35) yes
C10 . Fe1 . C4 . C5 . 81.5(35) yes
C1 . Fe1 . C5 . C1 . 0.0(15) yes
C1 . Fe1 . C5 . C4 . 119.7(29) yes
C2 . Fe1 . C5 . C1 . -38.0(20) yes
C2 . Fe1 . C5 . C4 . 81.7(24) yes
C3 . Fe1 . C5 . C1 . -81.7(24) yes
C3 . Fe1 . C5 . C4 . 37.9(22) yes
C4 . Fe1 . C5 . C1 . -119.7(29) yes
C4 . Fe1 . C5 . C4 . 0.0(18) yes
C6 . Fe1 . C5 . C1 . 77.8(36) yes
C6 . Fe1 . C5 . C4 . -162.6(37) yes
C7 . Fe1 . C5 . C1 . 42.8(16) yes
C7 . Fe1 . C5 . C4 . 162.5(16) yes
C8 . Fe1 . C5 . C1 . -161.0(74) yes
C8 . Fe1 . C5 . C4 . -41.3(71) yes
C9 . Fe1 . C5 . C1 . 163.9(33) yes
C9 . Fe1 . C5 . C4 . -76.4(33) yes
C10 . Fe1 . C5 . C1 . 120.5(29) yes
C10 . Fe1 . C5 . C4 . -119.9(30) yes
C1 . Fe1 . C6 . C7 . -126.7(29) yes
C1 . Fe1 . C6 . C10 . 117.7(28) yes
C1 . Fe1 . C6 . C11 . -3.9(47) yes
C2 . Fe1 . C6 . C7 . -82.3(34) yes
C2 . Fe1 . C6 . C10 . 162.1(33) yes
C2 . Fe1 . C6 . C11 . 40.5(51) yes
C3 . Fe1 . C6 . C7 . -38.1(69) yes
C3 . Fe1 . C6 . C10 . -153.7(67) yes
C3 . Fe1 . C6 . C11 . 84.7(75) yes
C4 . Fe1 . C6 . C7 . 140.4(11) yes
C4 . Fe1 . C6 . C10 . 24.8(11) yes
C4 . Fe1 . C6 . C11 . -96.8(11) yes
C5 . Fe1 . C6 . C7 . -170.4(34) yes
C5 . Fe1 . C6 . C10 . 74.0(36) yes
C5 . Fe1 . C6 . C11 . -47.6(53) yes
C7 . Fe1 . C6 . C7 . 0.0(19) yes
C7 . Fe1 . C6 . C10 . -115.6(32) yes
C7 . Fe1 . C6 . C11 . 122.8(46) yes
C8 . Fe1 . C6 . C7 . 35.6(25) yes
C8 . Fe1 . C6 . C10 . -80.0(28) yes
C8 . Fe1 . C6 . C11 . 158.4(42) yes
C9 . Fe1 . C6 . C7 . 80.2(26) yes
C9 . Fe1 . C6 . C10 . -35.4(22) yes
C9 . Fe1 . C6 . C11 . -156.9(40) yes
C10 . Fe1 . C6 . C7 . 115.6(32) yes
C10 . Fe1 . C6 . C10 . 0.0(18) yes
C10 . Fe1 . C6 . C11 . -121.6(45) yes
C1 . Fe1 . C7 . C6 . 77.7(36) yes
C1 . Fe1 . C7 . C8 . -162.1(34) yes
C2 . Fe1 . C7 . C6 . 118.4(30) yes
C2 . Fe1 . C7 . C8 . -121.4(32) yes
C3 . Fe1 . C7 . C6 . 162.2(33) yes
C3 . Fe1 . C7 . C8 . -77.6(36) yes
C4 . Fe1 . C7 . C6 . -161.0(56) yes
C4 . Fe1 . C7 . C8 . -40.7(62) yes
C5 . Fe1 . C7 . C6 . 41.9(14) yes
C5 . Fe1 . C7 . C8 . 162.1(13) yes
C6 . Fe1 . C7 . C6 . 0.0(18) yes
C6 . Fe1 . C7 . C8 . 120.2(36) yes
C8 . Fe1 . C7 . C6 . -120.2(37) yes
C8 . Fe1 . C7 . C8 . 0.0(22) yes
C9 . Fe1 . C7 . C6 . -83.4(27) yes
C9 . Fe1 . C7 . C8 . 36.8(25) yes
C10 . Fe1 . C7 . C6 . -40.2(22) yes
C10 . Fe1 . C7 . C8 . 80.1(28) yes
C1 . Fe1 . C8 . C7 . 56.0(10) yes
C1 . Fe1 . C8 . C9 . 178.5(88) yes
C2 . Fe1 . C8 . C7 . 78.4(38) yes
C2 . Fe1 . C8 . C9 . -159.0(34) yes
C3 . Fe1 . C8 . C7 . 116.9(33) yes
C3 . Fe1 . C8 . C9 . -120.6(32) yes
C4 . Fe1 . C8 . C7 . 158.7(33) yes
C4 . Fe1 . C8 . C9 . -78.8(35) yes
C5 . Fe1 . C8 . C7 . -173.0(51) yes
C5 . Fe1 . C8 . C9 . -50.4(62) yes
C6 . Fe1 . C8 . C7 . -37.3(24) yes
C6 . Fe1 . C8 . C9 . 85.2(28) yes
C7 . Fe1 . C8 . C7 . 0.0(19) yes
C7 . Fe1 . C8 . C9 . 122.5(40) yes
C9 . Fe1 . C8 . C7 . -122.5(40) yes
C9 . Fe1 . C8 . C9 . 0.0(19) yes
C10 . Fe1 . C8 . C7 . -82.5(29) yes
C10 . Fe1 . C8 . C9 . 40.1(23) yes
C1 . Fe1 . C9 . C8 . -179.0(56) yes
C1 . Fe1 . C9 . C10 . -65.7(62) yes
C2 . Fe1 . C9 . C8 . 57.2(81) yes
C2 . Fe1 . C9 . C10 . 170.6(75) yes
C3 . Fe1 . C9 . C8 . 76.3(36) yes
C3 . Fe1 . C9 . C10 . -170.3(34) yes
C4 . Fe1 . C9 . C8 . 116.1(31) yes
C4 . Fe1 . C9 . C10 . -130.5(30) yes
C5 . Fe1 . C9 . C8 . 155.9(30) yes
C5 . Fe1 . C9 . C10 . -90.7(30) yes
C6 . Fe1 . C9 . C8 . -77.0(26) yes
C6 . Fe1 . C9 . C10 . 36.4(22) yes
C7 . Fe1 . C9 . C8 . -34.0(24) yes
C7 . Fe1 . C9 . C10 . 79.4(26) yes
C8 . Fe1 . C9 . C8 . 0.0(22) yes
C8 . Fe1 . C9 . C10 . 113.4(34) yes
C10 . Fe1 . C9 . C8 . -113.4(34) yes
C10 . Fe1 . C9 . C10 . 0.0(18) yes
C1 . Fe1 . C10 . C6 . -86.1(32) yes
C1 . Fe1 . C10 . C9 . 151.6(31) yes
C2 . Fe1 . C10 . C6 . -48.2(81) yes
C2 . Fe1 . C10 . C9 . -170.4(77) yes
C3 . Fe1 . C10 . C6 . 146.5(81) yes
C3 . Fe1 . C10 . C9 . 24.2(85) yes
C4 . Fe1 . C10 . C6 . -172.5(34) yes
C4 . Fe1 . C10 . C9 . 65.2(36) yes
C5 . Fe1 . C10 . C6 . -129.5(27) yes
C5 . Fe1 . C10 . C9 . 108.3(29) yes
C6 . Fe1 . C10 . C6 . 0.0(18) yes
C6 . Fe1 . C10 . C9 . -122.3(33) yes
C7 . Fe1 . C10 . C6 . 39.0(22) yes
C7 . Fe1 . C10 . C9 . -83.2(26) yes
C8 . Fe1 . C10 . C6 . 80.7(27) yes
C8 . Fe1 . C10 . C9 . -41.6(25) yes
C9 . Fe1 . C10 . C6 . 122.3(33) yes
C9 . Fe1 . C10 . C9 . 0.0(19) yes
Fe1 . C1 . C2 . Fe1 . 0.0(2) yes
Fe1 . C1 . C2 . C3 . 60.4(20) yes
C5 . C1 . C2 . Fe1 . -59.5(18) yes
C5 . C1 . C2 . C3 . 1.0(33) yes
C21 . C1 . C2 . Fe1 . 117.6(28) yes
C21 . C1 . C2 . C3 . 178.1(26) yes
Fe1 . C1 . C5 . Fe1 . 0.0(2) yes
Fe1 . C1 . C5 . C4 . -57.9(19) yes
C2 . C1 . C5 . Fe1 . 57.7(19) yes
C2 . C1 . C5 . C4 . -0.2(32) yes
C21 . C1 . C5 . Fe1 . -119.5(27) yes
C21 . C1 . C5 . C4 . -177.4(26) yes
Fe1 . C1 . C21 . Fe2 . -179.3(10) yes
Fe1 . C1 . C21 . C22 . -92.7(26) yes
Fe1 . C1 . C21 . C25 . 94.7(27) yes
C2 . C1 . C21 . Fe2 . 93.8(34) yes
C2 . C1 . C21 . C22 . -179.6(27) yes
C2 . C1 . C21 . C25 . 7.7(49) yes
C5 . C1 . C21 . Fe2 . -89.7(32) yes
C5 . C1 . C21 . C22 . -3.1(45) yes
C5 . C1 . C21 . C25 . -175.8(26) yes
Fe1 . C2 . C3 . Fe1 . 0.0(2) yes
Fe1 . C2 . C3 . C4 . 60.6(20) yes
C1 . C2 . C3 . Fe1 . -62.0(20) yes
C1 . C2 . C3 . C4 . -1.3(34) yes
Fe1 . C3 . C4 . Fe1 . 0.0(2) yes
Fe1 . C3 . C4 . C5 . 61.2(20) yes
C2 . C3 . C4 . Fe1 . -60.1(20) yes
C2 . C3 . C4 . C5 . 1.1(33) yes
Fe1 . C4 . C5 . Fe1 . 0.0(2) yes
Fe1 . C4 . C5 . C1 . 59.0(17) yes
C3 . C4 . C5 . Fe1 . -59.6(22) yes
C3 . C4 . C5 . C1 . -0.6(34) yes
Fe1 . C6 . C7 . Fe1 . 0.0(2) yes
Fe1 . C6 . C7 . C8 . -59.0(24) yes
C10 . C6 . C7 . Fe1 . 58.4(20) yes
C10 . C6 . C7 . C8 . -0.6(37) yes
C11 . C6 . C7 . Fe1 . -119.8(30) yes
C11 . C6 . C7 . C8 . -178.8(29) yes
Fe1 . C6 . C10 . Fe1 . 0.0(2) yes
Fe1 . C6 . C10 . C9 . 58.0(22) yes
C7 . C6 . C10 . Fe1 . -59.5(22) yes
C7 . C6 . C10 . C9 . -1.4(37) yes
C11 . C6 . C10 . Fe1 . 118.7(30) yes
C11 . C6 . C10 . C9 . 176.8(28) yes
Fe1 . C6 . C11 . C12 . 133.2(18) yes
C7 . C6 . C11 . C12 . -136.7(33) yes
C10 . C6 . C11 . C12 . 45.6(43) yes
Fe1 . C7 . C8 . Fe1 . 0.0(2) yes
Fe1 . C7 . C8 . C9 . -58.0(24) yes
C6 . C7 . C8 . Fe1 . 60.5(22) yes
C6 . C7 . C8 . C9 . 2.5(40) yes
Fe1 . C8 . C9 . Fe1 . 0.0(2) yes
Fe1 . C8 . C9 . C10 . -63.5(20) yes
C7 . C8 . C9 . Fe1 . 60.3(25) yes
C7 . C8 . C9 . C10 . -3.3(38) yes
Fe1 . C9 . C10 . Fe1 . 0.0(2) yes
Fe1 . C9 . C10 . C6 . -59.8(20) yes
C8 . C9 . C10 . Fe1 . 62.6(25) yes
C8 . C9 . C10 . C6 . 2.8(39) yes
C6 . C11 . C12 . C13 . 173.5(27) yes
C6 . C11 . C12 . C15 . 49.0(37) yes
C11 . C12 . C13 . C14 . 53.2(39) yes
C15 . C12 . C13 . C14 . 177.9(29) yes
C11 . C12 . C15 . C16 . 45.5(42) yes
C11 . C12 . C15 . C20 . -142.1(30) yes
C13 . C12 . C15 . C16 . -79.3(42) yes
C13 . C12 . C15 . C20 . 93.2(37) yes
C12 . C15 . C16 . C17 . 175.3(30) yes
C20 . C15 . C16 . C17 . 2.8(56) yes
C12 . C15 . C20 . C19 . -175.7(34) yes
C16 . C15 . C20 . C19 . -2.2(57) yes
C15 . C16 . C17 . C18 . -0.3(55) yes
C16 . C17 . C18 . C19 . -3.3(63) yes
C17 . C18 . C19 . C20 . 3.7(56) yes
C18 . C19 . C20 . C15 . -1.1(69) yes
Fe2 . C21 . C22 . Fe2 . 0.0(2) yes
Fe2 . C21 . C22 . C23 . -59.9(21) yes
C1 . C21 . C22 . Fe2 . -118.1(26) yes
C1 . C21 . C22 . C23 . -178.1(26) yes
C25 . C21 . C22 . Fe2 . 55.8(22) yes
C25 . C21 . C22 . C23 . -4.1(36) yes
Fe2 . C21 . C25 . Fe2 . 0.0(2) yes
Fe2 . C21 . C25 . C24 . 61.6(21) yes
C1 . C21 . C25 . Fe2 . 116.8(27) yes
C1 . C21 . C25 . C24 . 178.4(26) yes
C22 . C21 . C25 . Fe2 . -56.9(21) yes
C22 . C21 . C25 . C24 . 4.7(36) yes
Fe2 . C22 . C23 . Fe2 . 0.0(2) yes
Fe2 . C22 . C23 . C24 . -59.1(22) yes
C21 . C22 . C23 . Fe2 . 61.2(19) yes
C21 . C22 . C23 . C24 . 2.1(34) yes
Fe2 . C23 . C24 . Fe2 . 0.0(2) yes
Fe2 . C23 . C24 . C25 . -59.3(21) yes
C22 . C23 . C24 . Fe2 . 60.0(22) yes
C22 . C23 . C24 . C25 . 0.8(36) yes
Fe2 . C24 . C25 . Fe2 . 0.0(2) yes
Fe2 . C24 . C25 . C21 . -62.9(20) yes
C23 . C24 . C25 . Fe2 . 59.5(23) yes
C23 . C24 . C25 . C21 . -3.4(37) yes
Fe2 . C26 . C27 . Fe2 . 0.0(2) yes
Fe2 . C26 . C27 . C28 . 59.0(19) yes
C30 . C26 . C27 . Fe2 . -57.1(22) yes
C30 . C26 . C27 . C28 . 1.9(35) yes
C31 . C26 . C27 . Fe2 . 121.5(25) yes
C31 . C26 . C27 . C28 . -179.6(25) yes
Fe2 . C26 . C30 . Fe2 . 0.0(2) yes
Fe2 . C26 . C30 . C29 . -60.9(22) yes
C27 . C26 . C30 . Fe2 . 58.3(20) yes
C27 . C26 . C30 . C29 . -2.6(35) yes
C31 . C26 . C30 . Fe2 . -120.2(25) yes
C31 . C26 . C30 . C29 . 178.9(26) yes
Fe2 . C26 . C31 . C32 . 149.2(15) yes
C27 . C26 . C31 . C32 . 58.9(37) yes
C30 . C26 . C31 . C32 . -122.8(32) yes
Fe2 . C27 . C28 . Fe2 . 0.0(2) yes
Fe2 . C27 . C28 . C29 . 59.5(23) yes
C26 . C27 . C28 . Fe2 . -60.0(19) yes
C26 . C27 . C28 . C29 . -0.5(35) yes
Fe2 . C28 . C29 . Fe2 . 0.0(2) yes
Fe2 . C28 . C29 . C30 . 59.8(24) yes
C27 . C28 . C29 . Fe2 . -61.0(20) yes
C27 . C28 . C29 . C30 . -1.1(37) yes
Fe2 . C29 . C30 . Fe2 . 0.0(2) yes
Fe2 . C29 . C30 . C26 . 62.5(19) yes
C28 . C29 . C30 . Fe2 . -60.2(24) yes
C28 . C29 . C30 . C26 . 2.3(37) yes
C26 . C31 . C32 . C33 . 176.3(24) yes
C26 . C31 . C32 . C35 . 54.8(31) yes
C31 . C32 . C33 . C34 . 65.0(33) yes
C35 . C32 . C33 . C34 . -172.3(26) yes
C31 . C32 . C35 . C36 . -120.9(29) yes
C31 . C32 . C35 . C40 . 61.9(37) yes
C33 . C32 . C35 . C36 . 114.9(32) yes
C33 . C32 . C35 . C40 . -62.3(40) yes
C32 . C35 . C36 . C37 . -178.3(25) yes
C40 . C35 . C36 . C37 . -1.0(43) yes
C32 . C35 . C40 . C39 . 176.8(25) yes
C36 . C35 . C40 . C39 . -0.3(43) yes
C35 . C36 . C37 . C38 . 4.0(46) yes
C36 . C37 . C38 . C39 . -5.6(47) yes
C37 . C38 . C39 . C40 . 4.4(50) yes
C38 . C39 . C40 . C35 . -1.4(46) yes
