#------------------------------------------------------------------------------
#$Date: 2016-04-05 20:02:00 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181703 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/83/7038300.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_7038300
loop_
_publ_author_name
'Maragani, Ramesh'
'Gautam, Prabhat'
'Mobin, Shaikh M.'
'Misra, Rajneesh'
_publ_section_title
;
 C2-Symmetric ferrocenyl bisthiazoles: synthesis, photophysical,
 electrochemical and DFT studies.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4802
_journal_page_last               4809
_journal_paper_doi               10.1039/c5dt04988a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C38 H44 Fe2 N2 S2'
_chemical_formula_weight         704.57
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/cc1kcx3y
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-02-03 deposited with the CCDC.
2016-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                104.175(8)
_cell_angle_beta                 103.557(7)
_cell_angle_gamma                100.421(8)
_cell_formula_units_Z            1
_cell_length_a                   7.4356(6)
_cell_length_b                   9.4508(10)
_cell_length_c                   13.6586(10)
_cell_measurement_reflns_used    1597
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.5400
_cell_measurement_theta_min      5.1460
_cell_volume                     875.28(15)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Micro-Focus (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5509
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.199
_diffrn_reflns_theta_min         4.989
_exptl_absorpt_coefficient_mu    7.967
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             370
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3281
_refine_ls_number_restraints     277
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0746
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1424P)²+0.1860P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2114
_refine_ls_wR_factor_ref         0.2377
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2533
_reflns_number_total             3281
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt04988a2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7038299--7038300.cif.'
_cod_original_cell_volume        875.28(14)
_cod_database_code               7038300
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.179
_shelx_estimated_absorpt_t_max   0.285
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.37359(9) 0.53863(9) 0.72033(6) 0.0692(3) Uani 1 1 d . U . . .
S1 S 0.4665(2) 0.78169(16) 0.53105(12) 0.0784(4) Uani 1 1 d . U . . .
C1 C 0.4424(7) 0.9575(6) 0.5241(4) 0.0691(11) Uani 1 1 d . U . . .
N1 N 0.3129(7) 1.0014(5) 0.5634(4) 0.0784(11) Uani 1 1 d . U . . .
C3 C 0.2204(8) 0.8946(6) 0.5995(5) 0.0760(13) Uani 1 1 d . U . . .
C4 C 0.2874(7) 0.7679(6) 0.5917(4) 0.0668(11) Uani 1 1 d . U . . .
C5 C 0.0594(9) 0.9265(7) 0.6426(5) 0.0891(16) Uani 1 1 d D U . . .
H5A H -0.0252 0.9615 0.5936 0.107 Uiso 1 1 calc R U . . .
H5B H -0.0132 0.8330 0.6468 0.107 Uiso 1 1 calc R U . . .
C11 C 0.2209(6) 0.6308(6) 0.6160(4) 0.0661(11) Uani 1 1 d . U . . .
C12 C 0.1298(7) 0.6115(7) 0.6952(5) 0.0815(14) Uani 1 1 d . U . . .
H12 H 0.1030 0.6879 0.7427 0.098 Uiso 1 1 calc R U . . .
C13 C 0.0876(8) 0.4573(8) 0.6890(6) 0.0915(16) Uani 1 1 d . U . . .
H13 H 0.0283 0.4146 0.7315 0.110 Uiso 1 1 calc R U . . .
C14 C 0.1507(9) 0.3799(7) 0.6074(5) 0.0897(15) Uani 1 1 d . U . . .
H14 H 0.1388 0.2765 0.5860 0.108 Uiso 1 1 calc R U . . .
C15 C 0.2332(8) 0.4824(6) 0.5640(4) 0.0762(12) Uani 1 1 d . U . . .
H15 H 0.2882 0.4591 0.5095 0.091 Uiso 1 1 calc R U . . .
C16 C 0.6409(10) 0.6716(11) 0.7894(7) 0.124(2) Uani 1 1 d . U . . .
H16 H 0.6860 0.7641 0.7796 0.149 Uiso 1 1 calc R U . . .
C17 C 0.5467(11) 0.6452(12) 0.8684(6) 0.127(2) Uani 1 1 d . U . . .
H17 H 0.5183 0.7163 0.9189 0.152 Uiso 1 1 calc R U . . .
C18 C 0.5085(11) 0.4875(11) 0.8508(6) 0.117(2) Uani 1 1 d . U . . .
H18 H 0.4500 0.4344 0.8888 0.140 Uiso 1 1 calc R U . . .
C19 C 0.5738(12) 0.4258(12) 0.7667(7) 0.122(2) Uani 1 1 d . U . . .
H19 H 0.5651 0.3238 0.7388 0.147 Uiso 1 1 calc R U . . .
C20 C 0.6496(10) 0.5340(12) 0.7330(7) 0.119(2) Uani 1 1 d . U . . .
H20 H 0.7027 0.5185 0.6772 0.143 Uiso 1 1 calc R U . . .
C6 C 0.1200(11) 1.0384(9) 0.7468(6) 0.106(2) Uani 1 1 d D U . . .
H6A H 0.2031 1.1285 0.7445 0.127 Uiso 1 1 calc R U . . .
H6B H 0.1942 0.9989 0.7973 0.127 Uiso 1 1 calc R U . . .
C7 C -0.0442(13) 1.0821(10) 0.7862(7) 0.127(3) Uani 1 1 d D U . . .
H7A H -0.1110 1.1295 0.7387 0.152 Uiso 1 1 calc R U . . .
H7B H -0.1334 0.9904 0.7816 0.152 Uiso 1 1 calc R U . . .
C8 C 0.0074(16) 1.1812(14) 0.8915(9) 0.173(4) Uani 1 1 d D U . . .
H8BC H 0.1062 1.2665 0.8952 0.208 Uiso 0.5 1 calc R U P A 2
H8BD H 0.0688 1.1285 0.9369 0.208 Uiso 0.5 1 calc R U P A 2
H8AA H 0.0789 1.2799 0.8953 0.208 Uiso 0.5 1 calc R U P B 1
H8AB H 0.0875 1.1419 0.9397 0.208 Uiso 0.5 1 calc R U P B 1
C9B C -0.129(4) 1.247(4) 0.945(3) 0.162(6) Uani 0.5 1 d D U P C 2
H9BA H -0.0586 1.3081 1.0166 0.195 Uiso 0.5 1 calc R U P C 2
H9BB H -0.1816 1.3124 0.9075 0.195 Uiso 0.5 1 calc R U P C 2
C10B C -0.288(5) 1.126(3) 0.946(3) 0.27(2) Uani 0.5 1 d D U P C 2
H10A H -0.3712 1.1718 0.9804 0.403 Uiso 0.5 1 calc R U P C 2
H10B H -0.3585 1.0671 0.8751 0.403 Uiso 0.5 1 calc R U P C 2
H10C H -0.2357 1.0628 0.9841 0.403 Uiso 0.5 1 calc R U P C 2
C9A C -0.175(3) 1.194(4) 0.923(3) 0.162(6) Uani 0.5 1 d D U P C 1
H9AA H -0.2707 1.2057 0.8659 0.195 Uiso 0.5 1 calc R U P C 1
H9AB H -0.2270 1.1046 0.9402 0.195 Uiso 0.5 1 calc R U P C 1
C10A C -0.119(4) 1.330(3) 1.0179(19) 0.207(12) Uani 0.5 1 d D U P C 1
H10D H -0.2295 1.3430 1.0406 0.310 Uiso 0.5 1 calc R U P C 1
H10E H -0.0242 1.3174 1.0739 0.310 Uiso 0.5 1 calc R U P C 1
H10F H -0.0676 1.4181 1.0000 0.310 Uiso 0.5 1 calc R U P C 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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
C16 Fe1 C17 42.5(3) . .
C16 Fe1 C20 39.3(3) . .
C17 Fe1 C20 67.9(4) . .
C16 Fe1 C13 160.7(4) . .
C17 Fe1 C13 122.3(4) . .
C20 Fe1 C13 158.0(4) . .
C16 Fe1 C15 124.6(3) . .
C17 Fe1 C15 164.6(3) . .
C20 Fe1 C15 107.4(3) . .
C13 Fe1 C15 67.7(3) . .
C16 Fe1 C14 158.4(4) . .
C17 Fe1 C14 155.5(4) . .
C20 Fe1 C14 122.2(4) . .
C13 Fe1 C14 40.4(3) . .
C15 Fe1 C14 39.6(2) . .
C16 Fe1 C12 125.6(4) . .
C17 Fe1 C12 110.8(3) . .
C20 Fe1 C12 159.6(4) . .
C13 Fe1 C12 40.6(2) . .
C15 Fe1 C12 68.2(3) . .
C14 Fe1 C12 67.9(3) . .
C16 Fe1 C18 68.3(4) . .
C17 Fe1 C18 40.7(3) . .
C20 Fe1 C18 65.5(4) . .
C13 Fe1 C18 108.2(3) . .
C15 Fe1 C18 152.2(3) . .
C14 Fe1 C18 119.2(3) . .
C12 Fe1 C18 127.8(3) . .
C16 Fe1 C19 65.9(4) . .
C17 Fe1 C19 67.7(4) . .
C20 Fe1 C19 37.5(4) . .
C13 Fe1 C19 124.3(4) . .
C15 Fe1 C19 118.2(3) . .
C14 Fe1 C19 105.9(4) . .
C12 Fe1 C19 162.6(3) . .
C18 Fe1 C19 39.6(3) . .
C16 Fe1 C11 109.7(3) . .
C17 Fe1 C11 128.0(3) . .
C20 Fe1 C11 122.7(3) . .
C13 Fe1 C11 68.6(2) . .
C15 Fe1 C11 41.0(2) . .
C14 Fe1 C11 68.2(2) . .
C12 Fe1 C11 40.9(2) . .
C18 Fe1 C11 165.5(3) . .
C19 Fe1 C11 153.9(3) . .
C1 S1 C4 89.9(2) . .
N1 C1 C1 124.8(6) . 2_676
N1 C1 S1 114.0(4) . .
C1 C1 S1 121.2(5) 2_676 .
C1 N1 C3 112.0(4) . .
C4 C3 N1 115.1(5) . .
C4 C3 C5 126.7(5) . .
N1 C3 C5 118.1(5) . .
C3 C4 C11 130.8(5) . .
C3 C4 S1 108.9(4) . .
C11 C4 S1 120.1(4) . .
C6 C5 C3 114.3(6) . .
C6 C5 H5A 108.7 . .
C3 C5 H5A 108.7 . .
C6 C5 H5B 108.7 . .
C3 C5 H5B 108.7 . .
H5A C5 H5B 107.6 . .
C12 C11 C15 105.1(5) . .
C12 C11 C4 128.5(5) . .
C15 C11 C4 126.3(5) . .
C12 C11 Fe1 68.4(3) . .
C15 C11 Fe1 68.1(3) . .
C4 C11 Fe1 127.7(3) . .
C13 C12 C11 108.7(5) . .
C13 C12 Fe1 69.4(3) . .
C11 C12 Fe1 70.8(3) . .
C13 C12 H12 125.7 . .
C11 C12 H12 125.7 . .
Fe1 C12 H12 125.8 . .
C14 C13 C12 107.9(6) . .
C14 C13 Fe1 70.1(3) . .
C12 C13 Fe1 70.0(3) . .
C14 C13 H13 126.0 . .
C12 C13 H13 126.0 . .
Fe1 C13 H13 125.4 . .
C15 C14 C13 108.8(6) . .
C15 C14 Fe1 70.0(3) . .
C13 C14 Fe1 69.5(4) . .
C15 C14 H14 125.6 . .
C13 C14 H14 125.6 . .
Fe1 C14 H14 126.4 . .
C14 C15 C11 109.5(6) . .
C14 C15 Fe1 70.3(3) . .
C11 C15 Fe1 70.9(3) . .
C14 C15 H15 125.3 . .
C11 C15 H15 125.3 . .
Fe1 C15 H15 125.1 . .
C20 C16 C17 106.3(9) . .
C20 C16 Fe1 70.9(4) . .
C17 C16 Fe1 68.9(4) . .
C20 C16 H16 126.8 . .
C17 C16 H16 126.8 . .
Fe1 C16 H16 125.0 . .
C18 C17 C16 104.6(8) . .
C18 C17 Fe1 70.6(4) . .
C16 C17 Fe1 68.6(4) . .
C18 C17 H17 127.7 . .
C16 C17 H17 127.7 . .
Fe1 C17 H17 124.8 . .
C19 C18 C17 107.9(8) . .
C19 C18 Fe1 70.6(4) . .
C17 C18 Fe1 68.7(4) . .
C19 C18 H18 126.0 . .
C17 C18 H18 126.0 . .
Fe1 C18 H18 126.3 . .
C20 C19 C18 109.3(10) . .
C20 C19 Fe1 70.2(4) . .
C18 C19 Fe1 69.8(4) . .
C20 C19 H19 125.3 . .
C18 C19 H19 125.3 . .
Fe1 C19 H19 126.3 . .
C19 C20 C16 111.8(9) . .
C19 C20 Fe1 72.3(5) . .
C16 C20 Fe1 69.8(4) . .
C19 C20 H20 124.1 . .
C16 C20 H20 124.1 . .
Fe1 C20 H20 125.4 . .
C5 C6 C7 114.3(7) . .
C5 C6 H6A 108.7 . .
C7 C6 H6A 108.7 . .
C5 C6 H6B 108.7 . .
C7 C6 H6B 108.7 . .
H6A C6 H6B 107.6 . .
C8 C7 C6 116.2(8) . .
C8 C7 H7A 108.2 . .
C6 C7 H7A 108.2 . .
C8 C7 H7B 108.2 . .
C6 C7 H7B 108.2 . .
H7A C7 H7B 107.4 . .
C7 C8 C9B 125.6(17) . .
C7 C8 C9A 109.0(14) . .
C7 C8 H8BC 105.9 . .
C9B C8 H8BC 105.9 . .
C7 C8 H8BD 105.9 . .
C9B C8 H8BD 105.9 . .
H8BC C8 H8BD 106.2 . .
C7 C8 H8AA 109.9 . .
C9A C8 H8AA 109.9 . .
C7 C8 H8AB 109.9 . .
C9A C8 H8AB 109.9 . .
H8AA C8 H8AB 108.3 . .
C10B C9B C8 112(2) . .
C10B C9B H9BA 109.3 . .
C8 C9B H9BA 109.3 . .
C10B C9B H9BB 109.3 . .
C8 C9B H9BB 109.3 . .
H9BA C9B H9BB 108.0 . .
C9B C10B H10A 109.5 . .
C9B C10B H10B 109.5 . .
H10A C10B H10B 109.5 . .
C9B C10B H10C 109.5 . .
H10A C10B H10C 109.5 . .
H10B C10B H10C 109.5 . .
C10A C9A C8 106.6(17) . .
C10A C9A H9AA 110.4 . .
C8 C9A H9AA 110.4 . .
C10A C9A H9AB 110.4 . .
C8 C9A H9AB 110.4 . .
H9AA C9A H9AB 108.6 . .
C9A C10A H10D 109.5 . .
C9A C10A H10E 109.5 . .
H10D C10A H10E 109.5 . .
C9A C10A H10F 109.5 . .
H10D C10A H10F 109.5 . .
H10E C10A H10F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C16 2.014(7) .
Fe1 C17 2.019(7) .
Fe1 C20 2.028(7) .
Fe1 C13 2.029(6) .
Fe1 C15 2.033(5) .
Fe1 C14 2.036(6) .
Fe1 C12 2.038(5) .
Fe1 C18 2.043(7) .
Fe1 C19 2.053(7) .
Fe1 C11 2.070(5) .
S1 C1 1.725(5) .
S1 C4 1.727(5) .
C1 N1 1.290(6) .
C1 C1 1.446(10) 2_676
N1 C3 1.374(7) .
C3 C4 1.367(7) .
C3 C5 1.498(7) .
C4 C11 1.446(7) .
C5 C6 1.462(9) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C11 C12 1.435(8) .
C11 C15 1.439(7) .
C12 C13 1.411(9) .
C12 H12 0.9300 .
C13 C14 1.404(10) .
C13 H13 0.9300 .
C14 C15 1.379(9) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C20 1.361(12) .
C16 C17 1.463(12) .
C16 H16 0.9300 .
C17 C18 1.414(12) .
C17 H17 0.9300 .
C18 C19 1.389(11) .
C18 H18 0.9300 .
C19 C20 1.311(12) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C6 C7 1.526(8) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.431(11) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9B 1.513(11) .
C8 C9A 1.532(15) .
C8 H8BC 0.9700 .
C8 H8BD 0.9700 .
C8 H8AA 0.9700 .
C8 H8AB 0.9700 .
C9B C10B 1.497(12) .
C9B H9BA 0.9700 .
C9B H9BB 0.9700 .
C10B H10A 0.9600 .
C10B H10B 0.9600 .
C10B H10C 0.9600 .
C9A C10A 1.498(17) .
C9A H9AA 0.9700 .
C9A H9AB 0.9700 .
C10A H10D 0.9600 .
C10A H10E 0.9600 .
C10A H10F 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C4 S1 C1 N1 0.0(5) . .
C4 S1 C1 C1 -178.8(6) . 2_676
C1 C1 N1 C3 177.2(6) 2_676 .
S1 C1 N1 C3 -1.5(6) . .
C1 N1 C3 C4 2.8(7) . .
C1 N1 C3 C5 -177.1(5) . .
N1 C3 C4 C11 -176.4(5) . .
C5 C3 C4 C11 3.5(10) . .
N1 C3 C4 S1 -2.7(6) . .
C5 C3 C4 S1 177.2(5) . .
C1 S1 C4 C3 1.5(4) . .
C1 S1 C4 C11 176.0(4) . .
C4 C3 C5 C6 106.3(8) . .
N1 C3 C5 C6 -73.8(8) . .
C3 C4 C11 C12 -31.2(9) . .
S1 C4 C11 C12 155.7(4) . .
C3 C4 C11 C15 148.7(6) . .
S1 C4 C11 C15 -24.4(7) . .
C3 C4 C11 Fe1 -122.3(6) . .
S1 C4 C11 Fe1 64.6(6) . .
C15 C11 C12 C13 -0.8(6) . .
C4 C11 C12 C13 179.1(5) . .
Fe1 C11 C12 C13 -59.2(4) . .
C15 C11 C12 Fe1 58.4(3) . .
C4 C11 C12 Fe1 -121.7(5) . .
C11 C12 C13 C14 0.0(6) . .
Fe1 C12 C13 C14 -60.1(4) . .
C11 C12 C13 Fe1 60.1(4) . .
C12 C13 C14 C15 0.8(7) . .
Fe1 C13 C14 C15 -59.2(4) . .
C12 C13 C14 Fe1 60.1(4) . .
C13 C14 C15 C11 -1.4(6) . .
Fe1 C14 C15 C11 -60.3(4) . .
C13 C14 C15 Fe1 58.9(4) . .
C12 C11 C15 C14 1.3(6) . .
C4 C11 C15 C14 -178.6(5) . .
Fe1 C11 C15 C14 59.9(4) . .
C12 C11 C15 Fe1 -58.6(3) . .
C4 C11 C15 Fe1 121.5(5) . .
C20 C16 C17 C18 0.5(8) . .
Fe1 C16 C17 C18 61.9(5) . .
C20 C16 C17 Fe1 -61.4(5) . .
C16 C17 C18 C19 -0.6(8) . .
Fe1 C17 C18 C19 59.9(5) . .
C16 C17 C18 Fe1 -60.5(5) . .
C17 C18 C19 C20 0.5(9) . .
Fe1 C18 C19 C20 59.2(5) . .
C17 C18 C19 Fe1 -58.7(5) . .
C18 C19 C20 C16 -0.2(9) . .
Fe1 C19 C20 C16 58.8(6) . .
C18 C19 C20 Fe1 -59.0(5) . .
C17 C16 C20 C19 -0.2(9) . .
Fe1 C16 C20 C19 -60.3(6) . .
C17 C16 C20 Fe1 60.1(5) . .
C3 C5 C6 C7 174.4(7) . .
C5 C6 C7 C8 174.7(10) . .
C6 C7 C8 C9B 176(2) . .
C6 C7 C8 C9A -172(2) . .
C7 C8 C9B C10B 57(4) . .
C7 C8 C9A C10A -164(3) . .
