#------------------------------------------------------------------------------
#$Date: 2021-08-26 04:23:56 +0300 (Thu, 26 Aug 2021) $
#$Revision: 268223 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/34/7243440.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_7243440
loop_
_publ_author_name
'Boulhaoua, Mohammed'
'Pasinszki, Tibor'
'Torvisco, Ana'
'Oláh-Szabó, Rita'
'Bősze, Szilvia'
'Csámpai, Antal'
_publ_section_title
;
 Synthesis, structure and in vitro antiproliferative effects of
 alkyne-linked 1,2,4-thiadiazole hybrids including erlotinib- and
 ferrocene-containing derivatives
;
_journal_issue                   46
_journal_name_full               'RSC Advances'
_journal_page_first              28685
_journal_page_last               28697
_journal_paper_doi               10.1039/D1RA05095H
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C22 H14 Fe N2 S'
_chemical_formula_sum            'C22 H14 Fe N2 S'
_chemical_formula_weight         394.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-09-29 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.571(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4489(12)
_cell_length_b                   7.4086(12)
_cell_length_c                   32.085(5)
_cell_measurement_reflns_used    3141
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.24
_cell_measurement_theta_min      2.54
_cell_volume                     1767.2(5)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1308
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            3092
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.544
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    0.978
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_description       plate
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.0862
_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)+6.4149P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1693
_refine_ls_wR_factor_ref         0.1837
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2241
_reflns_number_total             3092
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra05095h2.cif
_cod_data_source_block           at1034a_a_tw
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7243440
_publcif_datablock.id            {1b9d9368-c4a0-4425-a2de-4599eaaa43ea}
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_publcif_funding_html
;
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.98651(15) 0.22718(15) -0.09942(3) 0.0214(3) Uani 1 1 d . . . . .
S1 S 0.4127(3) 0.3733(3) 0.04655(6) 0.0267(5) Uani 1 1 d . . . . .
N2 N 0.4237(9) 0.3455(9) 0.09784(19) 0.0248(16) Uani 1 1 d . . . . .
N4 N 0.6487(9) 0.1549(9) 0.0759(2) 0.0261(16) Uani 1 1 d . . . . .
C3 C 0.5548(10) 0.2271(11) 0.1067(2) 0.0246(18) Uani 1 1 d . . . . .
C5 C 0.5860(10) 0.2219(11) 0.0405(2) 0.0240(18) Uani 1 1 d . . . . .
C6 C 0.5968(11) 0.1717(10) 0.1494(3) 0.0219(18) Uani 1 1 d . . . . .
C7 C 0.6342(11) 0.1127(11) 0.1833(3) 0.027(2) Uani 1 1 d . . . . .
C8 C 0.6786(11) 0.0418(11) 0.2241(2) 0.0249(19) Uani 1 1 d . . . . .
C9 C 0.5824(11) 0.0861(11) 0.2580(3) 0.028(2) Uani 1 1 d . . . . .
H9 H 0.485993 0.169696 0.254256 0.034 Uiso 1 1 calc R U . . .
C10 C 0.6203(12) 0.0145(12) 0.2970(3) 0.033(2) Uani 1 1 d . . . . .
H10 H 0.550843 0.047062 0.319651 0.040 Uiso 1 1 calc R U . . .
C11 C 0.7627(12) -0.1071(12) 0.3027(3) 0.033(2) Uani 1 1 d . . . . .
H11 H 0.791254 -0.157053 0.329581 0.039 Uiso 1 1 calc R U . . .
C12 C 0.8634(12) -0.1556(13) 0.2693(3) 0.039(2) Uani 1 1 d . . . . .
H12 H 0.958903 -0.239920 0.273424 0.047 Uiso 1 1 calc R U . . .
C13 C 0.8251(12) -0.0821(12) 0.2305(3) 0.035(2) Uani 1 1 d . . . . .
H13 H 0.895841 -0.113412 0.207968 0.042 Uiso 1 1 calc R U . . .
C14 C 0.6549(10) 0.1814(10) 0.0008(3) 0.0250(19) Uani 1 1 d . . . . .
C15 C 0.7123(10) 0.1495(11) -0.0329(2) 0.0243(19) Uani 1 1 d . . . . .
C16 C 0.7761(10) 0.1066(11) -0.0720(3) 0.0253(19) Uani 1 1 d . . . . .
C17 C 0.7165(11) 0.1861(11) -0.1114(2) 0.027(2) Uani 1 1 d . . . . .
H17 H 0.622804 0.281950 -0.115852 0.033 Uiso 1 1 calc R U . . .
C18 C 0.8134(11) 0.1025(11) -0.1428(2) 0.027(2) Uani 1 1 d . . . . .
H18 H 0.801058 0.131503 -0.173297 0.032 Uiso 1 1 calc R U . . .
C19 C 0.9337(11) -0.0241(11) -0.1239(2) 0.0233(18) Uani 1 1 d . . . . .
H19 H 1.020323 -0.099942 -0.138850 0.028 Uiso 1 1 calc R U . . .
C20 C 0.9156(10) -0.0237(10) -0.0803(3) 0.0208(18) Uani 1 1 d . . . . .
H20 H 0.983837 -0.100570 -0.059156 0.025 Uiso 1 1 calc R U . . .
C21 C 1.0373(11) 0.4996(11) -0.0967(3) 0.032(2) Uani 1 1 d . . . . .
H21 H 0.945411 0.597874 -0.099702 0.038 Uiso 1 1 calc R U . . .
C22 C 1.0983(11) 0.4156(11) -0.0590(3) 0.029(2) Uani 1 1 d . . . . .
H22 H 1.057218 0.444272 -0.030708 0.035 Uiso 1 1 calc R U . . .
C23 C 1.2308(11) 0.2826(13) -0.0683(3) 0.037(2) Uani 1 1 d . . . . .
H23 H 1.298673 0.202598 -0.047710 0.045 Uiso 1 1 calc R U . . .
C24 C 1.2451(11) 0.2852(12) -0.1118(3) 0.035(2) Uani 1 1 d . . . . .
H24 H 1.325819 0.206404 -0.127722 0.042 Uiso 1 1 calc R U . . .
C25 C 1.1273(10) 0.4191(11) -0.1294(3) 0.027(2) Uani 1 1 d . . . . .
H25 H 1.110881 0.451158 -0.159677 0.033 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.3460 0.8440 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1250 0.1230 '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
C24 Fe1 C20 121.2(3) . . ?
C24 Fe1 C25 40.7(3) . . ?
C20 Fe1 C25 158.0(3) . . ?
C24 Fe1 C22 68.1(3) . . ?
C20 Fe1 C22 122.3(3) . . ?
C25 Fe1 C22 67.8(3) . . ?
C24 Fe1 C17 157.6(3) . . ?
C20 Fe1 C17 69.5(3) . . ?
C25 Fe1 C17 122.8(3) . . ?
C22 Fe1 C17 125.2(3) . . ?
C24 Fe1 C16 159.0(4) . . ?
C20 Fe1 C16 41.7(3) . . ?
C25 Fe1 C16 159.1(3) . . ?
C22 Fe1 C16 108.5(3) . . ?
C17 Fe1 C16 41.1(3) . . ?
C24 Fe1 C19 106.1(3) . . ?
C20 Fe1 C19 40.5(3) . . ?
C25 Fe1 C19 122.9(3) . . ?
C22 Fe1 C19 157.4(3) . . ?
C17 Fe1 C19 68.3(3) . . ?
C16 Fe1 C19 68.6(3) . . ?
C24 Fe1 C21 68.1(3) . . ?
C20 Fe1 C21 159.0(3) . . ?
C25 Fe1 C21 40.3(3) . . ?
C22 Fe1 C21 40.2(3) . . ?
C17 Fe1 C21 109.3(3) . . ?
C16 Fe1 C21 123.6(3) . . ?
C19 Fe1 C21 160.0(3) . . ?
C24 Fe1 C18 121.5(3) . . ?
C20 Fe1 C18 68.3(3) . . ?
C25 Fe1 C18 108.2(3) . . ?
C22 Fe1 C18 161.5(3) . . ?
C17 Fe1 C18 40.4(3) . . ?
C16 Fe1 C18 68.3(3) . . ?
C19 Fe1 C18 40.1(3) . . ?
C21 Fe1 C18 125.2(3) . . ?
C24 Fe1 C23 40.2(3) . . ?
C20 Fe1 C23 105.9(3) . . ?
C25 Fe1 C23 68.1(4) . . ?
C22 Fe1 C23 41.0(3) . . ?
C17 Fe1 C23 161.4(3) . . ?
C16 Fe1 C23 123.7(4) . . ?
C19 Fe1 C23 120.6(3) . . ?
C21 Fe1 C23 68.2(3) . . ?
C18 Fe1 C23 156.2(3) . . ?
N2 S1 C5 92.3(3) . . ?
C3 N2 S1 106.5(5) . . ?
C5 N4 C3 108.3(7) . . ?
N2 C3 N4 120.6(7) . . ?
N2 C3 C6 120.2(7) . . ?
N4 C3 C6 119.2(7) . . ?
N4 C5 C14 124.6(7) . . ?
N4 C5 S1 112.3(5) . . ?
C14 C5 S1 123.1(6) . . ?
C7 C6 C3 174.8(8) . . ?
C6 C7 C8 179.8(9) . . ?
C9 C8 C7 122.2(8) . . ?
C9 C8 C13 117.9(8) . . ?
C7 C8 C13 119.9(7) . . ?
C10 C9 C8 122.6(8) . . ?
C10 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
C9 C10 C11 118.8(8) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C12 C11 C10 120.4(8) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C13 C12 C11 120.3(9) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C8 119.9(8) . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
C15 C14 C5 179.1(9) . . ?
C14 C15 C16 178.0(9) . . ?
C15 C16 C17 126.1(8) . . ?
C15 C16 C20 126.7(8) . . ?
C17 C16 C20 107.2(7) . . ?
C15 C16 Fe1 126.5(6) . . ?
C17 C16 Fe1 69.3(5) . . ?
C20 C16 Fe1 68.7(4) . . ?
C18 C17 C16 107.6(7) . . ?
C18 C17 Fe1 70.2(5) . . ?
C16 C17 Fe1 69.5(5) . . ?
C18 C17 H17 126.2 . . ?
C16 C17 H17 126.2 . . ?
Fe1 C17 H17 126.2 . . ?
C19 C18 C17 108.9(7) . . ?
C19 C18 Fe1 69.7(4) . . ?
C17 C18 Fe1 69.4(5) . . ?
C19 C18 H18 125.6 . . ?
C17 C18 H18 125.6 . . ?
Fe1 C18 H18 125.6 . . ?
C18 C19 C20 109.1(7) . . ?
C18 C19 Fe1 70.2(5) . . ?
C20 C19 Fe1 69.3(4) . . ?
C18 C19 H19 125.4 . . ?
C20 C19 H19 125.4 . . ?
Fe1 C19 H19 125.4 . . ?
C19 C20 C16 107.2(7) . . ?
C19 C20 Fe1 70.2(4) . . ?
C16 C20 Fe1 69.6(4) . . ?
C19 C20 H20 126.4 . . ?
C16 C20 H20 126.4 . . ?
Fe1 C20 H20 126.4 . . ?
C22 C21 C25 108.0(8) . . ?
C22 C21 Fe1 69.6(5) . . ?
C25 C21 Fe1 69.4(5) . . ?
C22 C21 H21 126.0 . . ?
C25 C21 H21 126.0 . . ?
Fe1 C21 H21 126.0 . . ?
C21 C22 C23 108.4(7) . . ?
C21 C22 Fe1 70.2(5) . . ?
C23 C22 Fe1 70.1(5) . . ?
C21 C22 H22 125.8 . . ?
C23 C22 H22 125.8 . . ?
Fe1 C22 H22 125.8 . . ?
C24 C23 C22 106.8(8) . . ?
C24 C23 Fe1 68.9(5) . . ?
C22 C23 Fe1 68.9(5) . . ?
C24 C23 H23 126.6 . . ?
C22 C23 H23 126.6 . . ?
Fe1 C23 H23 126.6 . . ?
C23 C24 C25 108.7(8) . . ?
C23 C24 Fe1 70.9(5) . . ?
C25 C24 Fe1 69.9(5) . . ?
C23 C24 H24 125.6 . . ?
C25 C24 H24 125.6 . . ?
Fe1 C24 H24 125.6 . . ?
C21 C25 C24 108.1(8) . . ?
C21 C25 Fe1 70.3(5) . . ?
C24 C25 Fe1 69.4(5) . . ?
C21 C25 H25 126.0 . . ?
C24 C25 H25 126.0 . . ?
Fe1 C25 H25 126.0 . . ?
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 C24 2.037(8) . ?
Fe1 C20 2.037(8) . ?
Fe1 C25 2.043(8) . ?
Fe1 C22 2.046(8) . ?
Fe1 C17 2.046(8) . ?
Fe1 C16 2.049(8) . ?
Fe1 C19 2.049(8) . ?
Fe1 C21 2.054(8) . ?
Fe1 C18 2.057(8) . ?
Fe1 C23 2.063(8) . ?
S1 N2 1.655(6) . ?
S1 C5 1.730(8) . ?
N2 C3 1.330(10) . ?
N4 C5 1.299(9) . ?
N4 C3 1.357(9) . ?
C3 C6 1.444(11) . ?
C5 C14 1.434(11) . ?
C6 C7 1.190(11) . ?
C7 C8 1.430(11) . ?
C8 C9 1.380(11) . ?
C8 C13 1.431(12) . ?
C9 C10 1.371(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.395(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.372(12) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.210(10) . ?
C15 C16 1.406(11) . ?
C16 C17 1.439(11) . ?
C16 C20 1.454(10) . ?
C17 C18 1.418(11) . ?
C17 H17 1.0000 . ?
C18 C19 1.408(11) . ?
C18 H18 1.0000 . ?
C19 C20 1.415(11) . ?
C19 H19 1.0000 . ?
C20 H20 1.0000 . ?
C21 C22 1.408(12) . ?
C21 C25 1.413(11) . ?
C21 H21 1.0000 . ?
C22 C23 1.438(12) . ?
C22 H22 1.0000 . ?
C23 C24 1.409(12) . ?
C23 H23 1.0000 . ?
C24 C25 1.418(12) . ?
C24 H24 1.0000 . ?
C25 H25 1.0000 . ?
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
C5 S1 N2 C3 0.2(6) . . . . ?
S1 N2 C3 N4 -0.2(9) . . . . ?
S1 N2 C3 C6 -179.1(6) . . . . ?
C5 N4 C3 N2 0.0(10) . . . . ?
C5 N4 C3 C6 178.9(7) . . . . ?
C3 N4 C5 C14 178.2(7) . . . . ?
C3 N4 C5 S1 0.2(8) . . . . ?
N2 S1 C5 N4 -0.3(6) . . . . ?
N2 S1 C5 C14 -178.3(7) . . . . ?
C7 C8 C9 C10 177.9(8) . . . . ?
C13 C8 C9 C10 -1.0(13) . . . . ?
C8 C9 C10 C11 0.5(13) . . . . ?
C9 C10 C11 C12 -0.5(13) . . . . ?
C10 C11 C12 C13 1.0(14) . . . . ?
C11 C12 C13 C8 -1.4(14) . . . . ?
C9 C8 C13 C12 1.4(13) . . . . ?
C7 C8 C13 C12 -177.5(8) . . . . ?
C15 C16 C17 C18 -179.2(8) . . . . ?
C20 C16 C17 C18 1.7(9) . . . . ?
Fe1 C16 C17 C18 60.1(5) . . . . ?
C15 C16 C17 Fe1 120.7(8) . . . . ?
C20 C16 C17 Fe1 -58.4(5) . . . . ?
C16 C17 C18 C19 -1.1(9) . . . . ?
Fe1 C17 C18 C19 58.6(6) . . . . ?
C16 C17 C18 Fe1 -59.7(6) . . . . ?
C17 C18 C19 C20 0.0(9) . . . . ?
Fe1 C18 C19 C20 58.5(5) . . . . ?
C17 C18 C19 Fe1 -58.5(6) . . . . ?
C18 C19 C20 C16 1.0(9) . . . . ?
Fe1 C19 C20 C16 60.1(5) . . . . ?
C18 C19 C20 Fe1 -59.1(5) . . . . ?
C15 C16 C20 C19 179.2(8) . . . . ?
C17 C16 C20 C19 -1.6(8) . . . . ?
Fe1 C16 C20 C19 -60.5(5) . . . . ?
C15 C16 C20 Fe1 -120.3(8) . . . . ?
C17 C16 C20 Fe1 58.8(5) . . . . ?
C25 C21 C22 C23 1.0(9) . . . . ?
Fe1 C21 C22 C23 60.0(6) . . . . ?
C25 C21 C22 Fe1 -59.0(6) . . . . ?
C21 C22 C23 C24 -1.4(9) . . . . ?
Fe1 C22 C23 C24 58.7(6) . . . . ?
C21 C22 C23 Fe1 -60.1(6) . . . . ?
C22 C23 C24 C25 1.2(9) . . . . ?
Fe1 C23 C24 C25 59.9(6) . . . . ?
C22 C23 C24 Fe1 -58.7(6) . . . . ?
C22 C21 C25 C24 -0.2(9) . . . . ?
Fe1 C21 C25 C24 -59.3(6) . . . . ?
C22 C21 C25 Fe1 59.1(6) . . . . ?
C23 C24 C25 C21 -0.6(9) . . . . ?
Fe1 C24 C25 C21 59.9(6) . . . . ?
C23 C24 C25 Fe1 -60.5(6) . . . . ?
