#------------------------------------------------------------------------------
#$Date: 2021-03-05 04:17:01 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262682 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/01/7060143.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_7060143
loop_
_publ_author_name
'Gilmanova, Leisan'
'Shekurov, Ruslan'
'Khrizanforov, Mikhail'
'Ivshin, Kamil'
'Kataeva, Olga'
'Bon, Volodymyr'
'Senkovska, Irena'
'Kaskel, Stefan'
'Vasily, Miluykov'
_publ_section_title
;
 First example of Ugi's amine as a platform for the construction of chiral
 coordination polymers: synthesis and properties
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2791
_journal_page_last               2794
_journal_paper_doi               10.1039/D0NJ04783J
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         ' C14 H20 Fe N O2 P, H2 O'
_chemical_formula_sum            'C14 H22 Fe N O3 P'
_chemical_formula_weight         339.14
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-11-05 deposited with the CCDC.	2020-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.855(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.210(8)
_cell_length_b                   7.525(4)
_cell_length_c                   12.606(6)
_cell_measurement_reflns_used    1128
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.63
_cell_measurement_theta_min      2.54
_cell_volume                     1523.3(13)
_computing_cell_refinement       'APEX3 v2018.7-2'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT NT v6.0 (Bruker AXS, 2003)'
_computing_molecular_graphics    'Mercury 2020.1'
_computing_publication_material  'enCIFer 2020.1'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker AXS Smart Apex'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0922
_diffrn_reflns_av_unetI/netI     0.1041
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13163
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.325
_diffrn_reflns_theta_min         2.537
_exptl_absorpt_coefficient_mu    1.101
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.7765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_description       prizm
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.052
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3732
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.1418
_refine_ls_R_factor_gt           0.0584
_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)+(0.0647P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1678
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1762
_reflns_number_total             3732
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj04783j2.cif
_cod_data_source_block           mil37
_cod_depositor_comments
'Adding full bibliography for 7060143--7060144.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7060143
_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.
;
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 0.14062(4) 0.40689(9) 0.67108(5) 0.0441(3) Uani 1 1 d . . . . .
P1 P 0.32778(7) 0.38401(18) 0.56771(10) 0.0430(3) Uani 1 1 d . . . . .
O2 O 0.40370(19) 0.4861(5) 0.6097(3) 0.0619(10) Uani 1 1 d . . . . .
O1 O 0.3123(2) 0.3462(5) 0.4520(3) 0.0638(10) Uani 1 1 d . . . . .
N13 N 0.3781(2) 0.6689(5) 0.7833(3) 0.0477(10) Uani 1 1 d . . . . .
H13 H 0.393(3) 0.619(6) 0.722(4) 0.051(15) Uiso 1 1 d . . . . .
O1W O 0.5382(3) 0.7181(6) 0.6312(4) 0.0729(11) Uani 1 1 d D . . . .
H1WA H 0.581(3) 0.684(9) 0.605(5) 0.11(3) Uiso 1 1 d D . . . .
H1WB H 0.500(3) 0.645(6) 0.608(5) 0.10(3) Uiso 1 1 d D . . . .
C10 C 0.2368(3) 0.5754(5) 0.7126(4) 0.0382(11) Uani 1 1 d . . . . .
C11 C 0.3036(3) 0.5630(6) 0.8076(4) 0.0443(12) Uani 1 1 d . . . . .
H11 H 0.320724 0.438250 0.815462 0.053 Uiso 1 1 calc R U . . .
C6 C 0.2415(3) 0.4999(6) 0.6087(4) 0.0392(11) Uani 1 1 d . . . . .
C7 C 0.1666(3) 0.5464(6) 0.5421(4) 0.0498(13) Uani 1 1 d . . . . .
H7 H 0.152263 0.514953 0.470587 0.060 Uiso 1 1 calc R U . . .
C9 C 0.1605(3) 0.6673(6) 0.7069(4) 0.0540(13) Uani 1 1 d . . . . .
H9 H 0.141846 0.729830 0.762651 0.065 Uiso 1 1 calc R U . . .
C8 C 0.1178(3) 0.6485(7) 0.6037(5) 0.0610(15) Uani 1 1 d . . . . .
H8 H 0.065650 0.695693 0.579491 0.073 Uiso 1 1 calc R U . . .
C15 C 0.4500(3) 0.6567(8) 0.8688(4) 0.0729(18) Uani 1 1 d . . . . .
H15A H 0.439166 0.726423 0.929222 0.109 Uiso 1 1 calc R U . . .
H15B H 0.498890 0.700930 0.842528 0.109 Uiso 1 1 calc R U . . .
H15C H 0.458501 0.534969 0.890233 0.109 Uiso 1 1 calc R U . . .
C12 C 0.2751(4) 0.6204(8) 0.9115(4) 0.0737(18) Uani 1 1 d . . . . .
H12A H 0.319335 0.602261 0.969395 0.111 Uiso 1 1 calc R U . . .
H12B H 0.227513 0.551525 0.923820 0.111 Uiso 1 1 calc R U . . .
H12C H 0.260436 0.744076 0.907378 0.111 Uiso 1 1 calc R U . . .
C14 C 0.3592(4) 0.8553(6) 0.7508(5) 0.0721(17) Uani 1 1 d . . . . .
H14A H 0.315939 0.857178 0.690738 0.108 Uiso 1 1 calc R U . . .
H14B H 0.408394 0.910341 0.731224 0.108 Uiso 1 1 calc R U . . .
H14C H 0.341201 0.919062 0.809484 0.108 Uiso 1 1 calc R U . . .
C4 C 0.0765(4) 0.3069(9) 0.7823(6) 0.092(2) Uani 1 1 d D U . . .
H4 H 0.063586 0.369424 0.841452 0.111 Uiso 1 1 calc R U . . .
C2 C 0.0702(5) 0.1942(9) 0.6180(6) 0.087(2) Uani 1 1 d . U . . .
H2 H 0.051087 0.166396 0.546942 0.105 Uiso 1 1 calc R U . . .
C3 C 0.0300(4) 0.2940(10) 0.6824(6) 0.090(2) Uani 1 1 d D U . . .
H3 H -0.021709 0.346897 0.662740 0.109 Uiso 1 1 calc R U . . .
C5 C 0.1475(4) 0.2048(8) 0.7746(5) 0.0826(18) Uani 1 1 d D U . . .
H5 H 0.190653 0.184344 0.829793 0.099 Uiso 1 1 calc R U . . .
C1 C 0.1432(4) 0.1405(8) 0.6737(6) 0.084(2) Uani 1 1 d . U . . .
H1A H 0.183471 0.071450 0.647332 0.101 Uiso 1 1 calc R U . . .
H1 H 0.332(2) 0.235(5) 0.620(3) 0.039(11) Uiso 1 1 d . . . . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
C5 Fe1 C4 40.9(2) . . ?
C5 Fe1 C1 39.5(2) . . ?
C4 Fe1 C1 67.9(3) . . ?
C5 Fe1 C3 66.5(3) . . ?
C4 Fe1 C3 40.3(2) . . ?
C1 Fe1 C3 66.0(3) . . ?
C5 Fe1 C8 162.0(3) . . ?
C4 Fe1 C8 123.4(3) . . ?
C1 Fe1 C8 155.4(3) . . ?
C3 Fe1 C8 107.3(3) . . ?
C5 Fe1 C10 109.7(2) . . ?
C4 Fe1 C10 120.7(3) . . ?
C1 Fe1 C10 127.5(2) . . ?
C3 Fe1 C10 155.8(3) . . ?
C8 Fe1 C10 68.6(2) . . ?
C5 Fe1 C2 66.0(3) . . ?
C4 Fe1 C2 67.1(3) . . ?
C1 Fe1 C2 39.2(2) . . ?
C3 Fe1 C2 38.8(2) . . ?
C8 Fe1 C2 120.7(3) . . ?
C10 Fe1 C2 163.9(3) . . ?
C5 Fe1 C9 126.7(3) . . ?
C4 Fe1 C9 106.8(3) . . ?
C1 Fe1 C9 163.8(3) . . ?
C3 Fe1 C9 120.7(3) . . ?
C8 Fe1 C9 40.3(2) . . ?
C10 Fe1 C9 40.75(18) . . ?
C2 Fe1 C9 154.5(3) . . ?
C5 Fe1 C7 156.8(3) . . ?
C4 Fe1 C7 160.1(3) . . ?
C1 Fe1 C7 121.6(3) . . ?
C3 Fe1 C7 124.2(2) . . ?
C8 Fe1 C7 40.7(2) . . ?
C10 Fe1 C7 69.26(19) . . ?
C2 Fe1 C7 108.3(3) . . ?
C9 Fe1 C7 68.5(2) . . ?
C5 Fe1 C6 122.6(2) . . ?
C4 Fe1 C6 157.2(3) . . ?
C1 Fe1 C6 109.5(2) . . ?
C3 Fe1 C6 161.3(3) . . ?
C8 Fe1 C6 68.78(19) . . ?
C10 Fe1 C6 41.55(17) . . ?
C2 Fe1 C6 126.2(3) . . ?
C9 Fe1 C6 68.98(19) . . ?
C7 Fe1 C6 41.05(17) . . ?
O1 P1 O2 118.3(2) . . ?
O1 P1 C6 110.3(2) . . ?
O2 P1 C6 106.7(2) . . ?
O1 P1 H1 109.1(16) . . ?
O2 P1 H1 106.4(16) . . ?
C6 P1 H1 105.2(16) . . ?
C15 N13 C14 111.9(4) . . ?
C15 N13 C11 113.0(4) . . ?
C14 N13 C11 114.5(4) . . ?
C15 N13 H13 108(3) . . ?
C14 N13 H13 103(3) . . ?
C11 N13 H13 105(3) . . ?
H1WA O1W H1WB 105(6) . . ?
C9 C10 C6 107.6(4) . . ?
C9 C10 C11 127.0(4) . . ?
C6 C10 C11 125.3(4) . . ?
C9 C10 Fe1 69.8(3) . . ?
C6 C10 Fe1 69.6(3) . . ?
C11 C10 Fe1 127.8(3) . . ?
C10 C11 C12 113.6(4) . . ?
C10 C11 N13 108.3(4) . . ?
C12 C11 N13 111.8(4) . . ?
C10 C11 H11 107.6 . . ?
C12 C11 H11 107.6 . . ?
N13 C11 H11 107.6 . . ?
C7 C6 C10 107.0(4) . . ?
C7 C6 P1 126.1(4) . . ?
C10 C6 P1 126.7(3) . . ?
C7 C6 Fe1 69.2(3) . . ?
C10 C6 Fe1 68.8(2) . . ?
P1 C6 Fe1 130.4(2) . . ?
C8 C7 C6 107.8(5) . . ?
C8 C7 Fe1 69.3(3) . . ?
C6 C7 Fe1 69.7(3) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
Fe1 C7 H7 126.5 . . ?
C8 C9 C10 108.5(4) . . ?
C8 C9 Fe1 69.5(3) . . ?
C10 C9 Fe1 69.5(3) . . ?
C8 C9 H9 125.7 . . ?
C10 C9 H9 125.7 . . ?
Fe1 C9 H9 126.8 . . ?
C9 C8 C7 109.0(4) . . ?
C9 C8 Fe1 70.1(3) . . ?
C7 C8 Fe1 69.9(3) . . ?
C9 C8 H8 125.5 . . ?
C7 C8 H8 125.5 . . ?
Fe1 C8 H8 126.0 . . ?
N13 C15 H15A 109.5 . . ?
N13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N13 C14 H14A 109.5 . . ?
N13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C3 C4 C5 104.5(6) . . ?
C3 C4 Fe1 70.1(4) . . ?
C5 C4 Fe1 69.3(3) . . ?
C3 C4 H4 127.7 . . ?
C5 C4 H4 127.7 . . ?
Fe1 C4 H4 124.5 . . ?
C3 C2 C1 108.4(7) . . ?
C3 C2 Fe1 69.8(4) . . ?
C1 C2 Fe1 69.5(4) . . ?
C3 C2 H2 125.8 . . ?
C1 C2 H2 125.8 . . ?
Fe1 C2 H2 126.4 . . ?
C2 C3 C4 110.0(7) . . ?
C2 C3 Fe1 71.4(4) . . ?
C4 C3 Fe1 69.7(4) . . ?
C2 C3 H3 125.0 . . ?
C4 C3 H3 125.0 . . ?
Fe1 C3 H3 125.5 . . ?
C1 C5 C4 109.0(6) . . ?
C1 C5 Fe1 70.6(4) . . ?
C4 C5 Fe1 69.7(3) . . ?
C1 C5 H5 125.5 . . ?
C4 C5 H5 125.5 . . ?
Fe1 C5 H5 125.7 . . ?
C5 C1 C2 108.0(7) . . ?
C5 C1 Fe1 69.9(4) . . ?
C2 C1 Fe1 71.2(4) . . ?
C5 C1 H1A 126.0 . . ?
C2 C1 H1A 126.0 . . ?
Fe1 C1 H1A 124.5 . . ?
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 C5 1.997(5) . ?
Fe1 C4 2.002(6) . ?
Fe1 C1 2.006(6) . ?
Fe1 C3 2.007(6) . ?
Fe1 C8 2.019(5) . ?
Fe1 C10 2.023(4) . ?
Fe1 C2 2.027(6) . ?
Fe1 C9 2.027(5) . ?
Fe1 C7 2.027(5) . ?
Fe1 C6 2.034(4) . ?
P1 O1 1.473(4) . ?
P1 O2 1.485(3) . ?
P1 C6 1.783(4) . ?
P1 H1 1.30(4) . ?
N13 C15 1.478(6) . ?
N13 C14 1.481(6) . ?
N13 C11 1.512(6) . ?
N13 H13 0.92(5) . ?
O1W H1WA 0.848(10) . ?
O1W H1WB 0.848(10) . ?
C10 C9 1.410(6) . ?
C10 C6 1.439(6) . ?
C10 C11 1.504(6) . ?
C11 C12 1.510(6) . ?
C11 H11 0.9800 . ?
C6 C7 1.424(6) . ?
C7 C8 1.409(7) . ?
C7 H7 0.9300 . ?
C9 C8 1.395(7) . ?
C9 H9 0.9300 . ?
C8 H8 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C4 C3 1.380(8) . ?
C4 C5 1.398(8) . ?
C4 H4 0.9300 . ?
C2 C3 1.339(8) . ?
C2 C1 1.354(8) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C5 C1 1.353(8) . ?
C5 H5 0.9300 . ?
C1 H1A 0.9300 . ?
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
C9 C10 C11 C12 14.7(7) . . . . ?
C6 C10 C11 C12 -168.0(4) . . . . ?
Fe1 C10 C11 C12 -77.4(5) . . . . ?
C9 C10 C11 N13 -110.2(5) . . . . ?
C6 C10 C11 N13 67.2(5) . . . . ?
Fe1 C10 C11 N13 157.8(3) . . . . ?
C15 N13 C11 C10 -176.3(4) . . . . ?
C14 N13 C11 C10 54.0(5) . . . . ?
C15 N13 C11 C12 57.8(6) . . . . ?
C14 N13 C11 C12 -72.0(6) . . . . ?
C9 C10 C6 C7 -0.8(5) . . . . ?
C11 C10 C6 C7 -178.5(4) . . . . ?
Fe1 C10 C6 C7 58.9(3) . . . . ?
C9 C10 C6 P1 175.0(3) . . . . ?
C11 C10 C6 P1 -2.7(7) . . . . ?
Fe1 C10 C6 P1 -125.3(4) . . . . ?
C9 C10 C6 Fe1 -59.7(3) . . . . ?
C11 C10 C6 Fe1 122.6(4) . . . . ?
O1 P1 C6 C7 1.8(5) . . . . ?
O2 P1 C6 C7 131.5(4) . . . . ?
O1 P1 C6 C10 -173.2(4) . . . . ?
O2 P1 C6 C10 -43.6(4) . . . . ?
O1 P1 C6 Fe1 94.3(3) . . . . ?
O2 P1 C6 Fe1 -136.0(3) . . . . ?
C10 C6 C7 C8 0.4(5) . . . . ?
P1 C6 C7 C8 -175.5(4) . . . . ?
Fe1 C6 C7 C8 59.0(3) . . . . ?
C10 C6 C7 Fe1 -58.7(3) . . . . ?
P1 C6 C7 Fe1 125.5(4) . . . . ?
C6 C10 C9 C8 0.9(5) . . . . ?
C11 C10 C9 C8 178.6(4) . . . . ?
Fe1 C10 C9 C8 -58.7(4) . . . . ?
C6 C10 C9 Fe1 59.6(3) . . . . ?
C11 C10 C9 Fe1 -122.7(4) . . . . ?
C10 C9 C8 C7 -0.6(6) . . . . ?
Fe1 C9 C8 C7 -59.3(4) . . . . ?
C10 C9 C8 Fe1 58.7(3) . . . . ?
C6 C7 C8 C9 0.1(6) . . . . ?
Fe1 C7 C8 C9 59.4(4) . . . . ?
C6 C7 C8 Fe1 -59.3(3) . . . . ?
C1 C2 C3 C4 -0.1(8) . . . . ?
Fe1 C2 C3 C4 -59.2(5) . . . . ?
C1 C2 C3 Fe1 59.0(5) . . . . ?
C5 C4 C3 C2 -1.0(8) . . . . ?
Fe1 C4 C3 C2 60.2(5) . . . . ?
C5 C4 C3 Fe1 -61.2(4) . . . . ?
C3 C4 C5 C1 1.8(7) . . . . ?
Fe1 C4 C5 C1 -59.9(5) . . . . ?
C3 C4 C5 Fe1 61.7(4) . . . . ?
C4 C5 C1 C2 -1.9(8) . . . . ?
Fe1 C5 C1 C2 -61.3(5) . . . . ?
C4 C5 C1 Fe1 59.4(4) . . . . ?
C3 C2 C1 C5 1.3(8) . . . . ?
Fe1 C2 C1 C5 60.5(5) . . . . ?
C3 C2 C1 Fe1 -59.2(5) . . . . ?
