#------------------------------------------------------------------------------
#$Date: 2022-05-05 23:26:47 +0300 (Thu, 05 May 2022) $
#$Revision: 274966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/62/1566274.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_1566274
loop_
_publ_author_name
'Kunde, Tom'
'Pausch, Tobias'
'Guńka, Piotr A'
'Krzyżanowski, Maurycy'
'Kasprzak, Artur'
'Schmidt, Bernd M.'
_publ_section_title
;
 Fast, solvent-free synthesis of ferrocene-containing organic cages
 via dynamic covalent chemistry in the solid state.
;
_journal_issue                   10
_journal_name_full               'Chemical science'
_journal_page_first              2877
_journal_page_last               2883
_journal_paper_doi               10.1039/d1sc06372c
_journal_volume                  13
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C24 H18 Fe O2'
_chemical_formula_sum            'C24 H18 Fe O2'
_chemical_formula_weight         394.254
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_symmetry_Int_Tables_number      43
_atom_sites_solution_primary     dual
_audit_creation_date             2021-09-14
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c4697 for OlexSys, GUI svn.r6396)
;
_audit_update_record
;
2021-10-25 deposited with the CCDC.	2022-01-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.3424(2)
_cell_length_b                   25.8718(6)
_cell_length_c                   11.9601(3)
_cell_measurement_reflns_used    17482
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.4630
_cell_measurement_theta_min      4.6140
_cell_volume                     3509.67(13)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3347
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9978
_diffrn_measured_fraction_theta_max 0.9759
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

 # Type Start End Width tₑₓₚ ω θ κ φ Frames
#--------------------------------------------------------------------------
 1 ω -101.00 -38.00 0.50 17.00 -- -11.24-179.00 -90.00 126
 2 ω 1.00 54.00 0.50 17.00 -- 11.71 -99.00-120.00 106
 3 ω -70.00 58.00 0.50 17.00 -- 11.71 -19.00 90.00 256
 4 ω -87.00 15.00 0.50 17.00 -- -11.24 -38.00 150.00 204
 5 ω -18.00 45.00 0.50 17.00 -- 11.71 -77.00 -60.00 126
 6 ω -18.00 86.00 0.50 17.00 -- 11.71 57.00 120.00 208
 7 ω -22.00 39.00 0.50 17.00 -- 11.71 77.00 30.00 122
 8 ω 25.00 72.00 0.50 17.00 -- 11.71-130.00 143.00 94
 9 ω -22.00 39.00 0.50 17.00 -- 11.71 77.00-120.00 122
 10 ω -86.00 16.00 0.50 17.00 -- -11.24 -42.00 10.00 204
 11 ω -45.00 39.00 0.50 17.00 -- -11.24 77.00 -30.00 168
 12 ω -22.00 39.00 0.50 17.00 -- 11.71 77.00 -30.00 122
 13 ω 1.00 54.00 0.50 17.00 -- 11.71 -99.00 -90.00 106
 14 ω 31.00 77.00 0.50 17.00 -- 11.71-139.00 -30.00 92
 15 ω -18.00 45.00 0.50 17.00 -- 11.71 -77.00-180.00 126
 16 ω 56.00 83.00 0.50 17.00 -- 11.71-179.00-180.00 54
 17 ω 1.00 54.00 0.50 17.00 -- 11.71 -99.00 60.00 106
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0016361000
_diffrn_orient_matrix_UB_12      -0.0273944000
_diffrn_orient_matrix_UB_13      -0.0010371000
_diffrn_orient_matrix_UB_21      0.0328317000
_diffrn_orient_matrix_UB_22      -0.0000218000
_diffrn_orient_matrix_UB_23      0.0504849000
_diffrn_orient_matrix_UB_31      -0.0532134000
_diffrn_orient_matrix_UB_32      -0.0008638000
_diffrn_orient_matrix_UB_33      0.0311078000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0098
_diffrn_reflns_Laue_measured_fraction_full 0.9978
_diffrn_reflns_Laue_measured_fraction_max 0.9759
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26906
_diffrn_reflns_point_group_measured_fraction_full 0.9983
_diffrn_reflns_point_group_measured_fraction_max 0.9429
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         29.51
_diffrn_reflns_theta_min         3.42
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.876
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_description       block
_exptl_crystal_F_000             1635.576
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.1118
_refine_diff_density_min         -0.1238
_refine_diff_density_rms         0.0241
_refine_ls_abs_structure_details
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   -0.014(3)
_refine_ls_d_res_high            0.7214
_refine_ls_d_res_low             5.9539
_refine_ls_goodness_of_fit_ref   1.0697
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2327
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.0697
_refine_ls_R_factor_all          0.0148
_refine_ls_R_factor_gt           0.0138
_refine_ls_shift/su_max          -0.0005
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0179P)²+0.3599P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0312
_refine_ls_wR_factor_ref         0.0317
_reflns_Friedel_coverage         0.907
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              35
_reflns_limit_k_min              -34
_reflns_limit_l_max              16
_reflns_limit_l_min              -15
_reflns_number_gt                2263
_reflns_number_total             2327
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1sc06372c2.cif
_cod_data_source_block           pg156
_cod_depositor_comments
'Adding full bibliography for 1566274--1566277.cif.'
_cod_original_cell_volume        3509.66(13)
_cod_original_sg_symbol_Hall     ' F 2 -2d'
_cod_database_code               1566274
_chemical_oxdiff_formula         'Fe1 C24 H18 O2'
_chemical_oxdiff_usercomment     AK976-CDCl3-h
_olex2_refinement_description
;
;
_olex2_date_sample_data_collection 2021-02-24
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.121
_oxdiff_exptl_absorpt_empirical_full_min 0.905
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z
3 -x+1/4,y+1/4,z+1/4
4 x+1/4,-y+1/4,z+1/4
5 x,y+1/2,z+1/2
6 -x,-y+1/2,z+1/2
7 -x+1/4,y+3/4,z+3/4
8 x+1/4,-y+3/4,z+3/4
9 x+1/2,y,z+1/2
10 -x+1/2,-y,z+1/2
11 -x+3/4,y+1/4,z+3/4
12 x+3/4,-y+1/4,z+3/4
13 x+1/2,y+1/2,z
14 -x+1/2,-y+1/2,z
15 -x+3/4,y+3/4,z+1/4
16 x+3/4,-y+3/4,z+1/4
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Fe1 Fe 0.5 0.5 0.225050(12) 0.03365(5) Uani 1.000000 2 S T P
C1 C 0.44244(8) 0.55983(3) 0.32514(8) 0.03647(17) Uani 1.000000 1 . . .
C12 C 0.44386(17) 0.56397(6) 0.80404(11) 0.0639(3) Uani 1.000000 1 . . .
H12 H 0.5337(12) 0.5706(5) 0.8559(9) 0.045(3) Uani 1.000000 1 . . .
O1 O 0.35948(12) 0.55356(6) 0.86221(7) 0.1005(4) Uani 1.000000 1 . . .
C2 C 0.34905(8) 0.54123(4) 0.25545(7) 0.04320(19) Uani 1.000000 1 . . .
H2 H 0.2654(14) 0.5247(10) 0.2856(14) 0.088(7) Uani 1.000000 1 . . .
C11 C 0.33811(9) 0.55410(4) 0.50753(8) 0.04405(19) Uani 1.000000 1 . . .
H11 H 0.2560(13) 0.5457(7) 0.4630(19) 0.081(5) Uani 1.000000 1 . . .
C10 C 0.33703(9) 0.55578(4) 0.62302(8) 0.0486(2) Uani 1.000000 1 . . .
H10 H 0.2553(12) 0.5476(12) 0.6695(15) 0.100(8) Uani 1.000000 1 . . .
C3 C 0.38396(10) 0.54710(4) 0.14173(8) 0.0505(2) Uani 1.000000 1 . . .
H3 H 0.3362(14) 0.5379(7) 0.0648(13) 0.084(5) Uani 1.000000 1 . . .
C5 C 0.53584(10) 0.57661(4) 0.25272(8) 0.0438(2) Uani 1.000000 1 . . .
H5 H 0.6182(11) 0.5934(5) 0.2823(10) 0.060(4) Uani 1.000000 1 . . .
C4 C 0.49895(11) 0.56897(4) 0.14039(9) 0.0504(2) Uani 1.000000 1 . . .
H4 H 0.5494(15) 0.5777(6) 0.0654(15) 0.077(4) Uani 1.000000 1 . . .
C6 C 0.44307(7) 0.56153(3) 0.44753(7) 0.03414(17) Uani 1.000000 1 . . .
C9 C 0.44164(10) 0.56480(3) 0.68159(8) 0.0449(2) Uani 1.000000 1 . . .
C8 C 0.54595(11) 0.57300(4) 0.62251(10) 0.0475(2) Uani 1.000000 1 . . .
H8 H 0.6270(13) 0.5786(6) 0.6691(12) 0.070(4) Uani 1.000000 1 . . .
C7 C 0.54656(9) 0.57143(4) 0.50691(8) 0.04311(19) Uani 1.000000 1 . . .
H7 H 0.6282(13) 0.5767(6) 0.4606(13) 0.073(4) Uani 1.000000 1 . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Fe 0.35822 0.84933 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
C1 Fe1 C1 109.05(5) 2_665 . ?
C2 Fe1 C1 123.50(4) . 2_665 ?
C2 Fe1 C1 123.50(4) 2_665 . ?
C2 Fe1 C1 40.73(4) . . ?
C2 Fe1 C1 40.73(4) 2_665 2_665 ?
C2 Fe1 C2 159.57(5) 2_665 . ?
C3 Fe1 C1 158.51(4) . 2_665 ?
C3 Fe1 C1 68.48(4) 2_665 2_665 ?
C3 Fe1 C1 68.48(4) . . ?
C3 Fe1 C1 158.51(4) 2_665 . ?
C3 Fe1 C2 40.65(4) . . ?
C3 Fe1 C2 40.65(4) 2_665 2_665 ?
C3 Fe1 C2 158.59(4) . 2_665 ?
C3 Fe1 C2 158.59(4) 2_665 . ?
C3 Fe1 C3 121.89(6) 2_665 . ?
C5 Fe1 C1 124.68(4) . 2_665 ?
C5 Fe1 C1 40.86(4) 2_665 2_665 ?
C5 Fe1 C1 124.68(4) 2_665 . ?
C5 Fe1 C1 40.86(4) . . ?
C5 Fe1 C2 68.52(4) 2_665 2_665 ?
C5 Fe1 C2 107.99(4) . 2_665 ?
C5 Fe1 C2 68.52(4) . . ?
C5 Fe1 C2 107.99(4) 2_665 . ?
C5 Fe1 C3 68.37(5) . . ?
C5 Fe1 C3 68.37(5) 2_665 2_665 ?
C5 Fe1 C3 121.69(4) . 2_665 ?
C5 Fe1 C3 121.69(4) 2_665 . ?
C5 Fe1 C5 161.42(6) 2_665 . ?
C4 Fe1 C1 68.41(4) 2_665 2_665 ?
C4 Fe1 C1 68.41(4) . . ?
C4 Fe1 C1 160.19(5) 2_665 . ?
C4 Fe1 C1 160.19(5) . 2_665 ?
C4 Fe1 C2 68.29(4) 2_665 2_665 ?
C4 Fe1 C2 68.29(4) . . ?
C4 Fe1 C2 123.02(4) 2_665 . ?
C4 Fe1 C2 123.02(4) . 2_665 ?
C4 Fe1 C3 40.54(5) 2_665 2_665 ?
C4 Fe1 C3 40.54(5) . . ?
C4 Fe1 C3 106.29(5) 2_665 . ?
C4 Fe1 C3 106.29(5) . 2_665 ?
C4 Fe1 C5 156.83(4) . 2_665 ?
C4 Fe1 C5 40.54(5) 2_665 2_665 ?
C4 Fe1 C5 156.83(4) 2_665 . ?
C4 Fe1 C5 40.54(5) . . ?
C4 Fe1 C4 120.85(7) 2_665 . ?
C2 C1 Fe1 69.15(5) . 2_665 ?
C5 C1 Fe1 69.10(5) . 2_665 ?
C5 C1 C2 107.25(9) . . ?
C6 C1 Fe1 126.95(6) . 2_665 ?
C6 C1 C2 126.58(9) . . ?
C6 C1 C5 126.18(9) . . ?
O1 C12 H12 113.8(6) . . ?
C9 C12 H12 121.8(6) . . ?
C9 C12 O1 124.26(15) . . ?
C1 C2 Fe1 70.12(5) . 2_665 ?
H2 C2 Fe1 125.2(13) . 2_665 ?
H2 C2 C1 125.3(9) . . ?
C3 C2 Fe1 69.76(5) . 2_665 ?
C3 C2 C1 108.33(9) . . ?
C3 C2 H2 126.4(9) . . ?
C10 C11 H11 119.0(11) . . ?
C6 C11 H11 120.0(11) . . ?
C6 C11 C10 120.95(10) . . ?
H10 C10 C11 120.4(11) . . ?
C9 C10 C11 119.91(9) . . ?
C9 C10 H10 119.6(10) . . ?
C2 C3 Fe1 69.59(5) . 2_665 ?
H3 C3 Fe1 126.6(9) . 2_665 ?
H3 C3 C2 130.0(9) . . ?
C4 C3 Fe1 69.72(6) . 2_665 ?
C4 C3 C2 107.95(10) . . ?
C4 C3 H3 122.1(9) . . ?
C1 C5 Fe1 70.04(5) . . ?
H5 C5 Fe1 127.4(8) . . ?
H5 C5 C1 123.9(6) . . ?
C4 C5 Fe1 69.79(6) . . ?
C4 C5 C1 108.12(10) . . ?
C4 C5 H5 127.9(6) . . ?
C3 C4 Fe1 69.74(6) . 2_665 ?
C5 C4 Fe1 69.67(6) . 2_665 ?
C5 C4 C3 108.35(10) . . ?
H4 C4 Fe1 125.7(9) . 2_665 ?
H4 C4 C3 125.0(10) . . ?
H4 C4 C5 126.6(10) . . ?
C11 C6 C1 120.19(8) . . ?
C7 C6 C1 121.22(8) . . ?
C7 C6 C11 118.58(8) . . ?
C10 C9 C12 120.88(12) . . ?
C8 C9 C12 119.63(12) . . ?
C8 C9 C10 119.46(9) . . ?
H8 C8 C9 118.6(7) . . ?
C7 C8 C9 120.43(11) . . ?
C7 C8 H8 120.9(7) . . ?
C8 C7 C6 120.65(10) . . ?
H7 C7 C6 118.7(7) . . ?
H7 C7 C8 120.6(7) . . ?
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 C1 2.0627(9) 2_665 ?
Fe1 C1 2.0627(9) . ?
Fe1 C2 2.0497(9) . ?
Fe1 C2 2.0497(9) 2_665 ?
Fe1 C3 2.0519(10) . ?
Fe1 C3 2.0519(10) 2_665 ?
Fe1 C5 2.0502(10) . ?
Fe1 C5 2.0502(10) 2_665 ?
Fe1 C4 2.0516(10) . ?
Fe1 C4 2.0516(10) 2_665 ?
C1 C2 1.4311(13) . ?
C1 C5 1.4356(13) . ?
C1 C6 1.4645(11) . ?
C12 H12 1.206(12) . ?
C12 O1 1.213(2) . ?
C12 C9 1.4649(16) . ?
C2 H2 1.102(18) . ?
C2 C3 1.4247(14) . ?
C11 H11 1.095(17) . ?
C11 C10 1.3821(13) . ?
C11 C6 1.4032(13) . ?
C10 H10 1.101(13) . ?
C10 C9 1.3975(15) . ?
C3 H3 1.094(16) . ?
C3 C4 1.4217(17) . ?
C5 H5 1.089(11) . ?
C5 C4 1.4210(16) . ?
C4 H4 1.087(16) . ?
C6 C7 1.3957(13) . ?
C9 C8 1.3943(17) . ?
C8 H8 1.085(15) . ?
C8 C7 1.3831(14) . ?
C7 H7 1.088(16) . ?
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
Fe1 C1 C2 C3 -59.51(6) . . . . ?
Fe1 C1 C2 C3 -59.51(6) 2_665 . . . ?
Fe1 C1 C5 C4 59.63(7) 2_665 . . . ?
Fe1 C1 C5 C4 59.63(7) . . . . ?
Fe1 C1 C6 C11 -103.41(8) . . . . ?
Fe1 C1 C6 C11 -103.41(8) 2_665 . . . ?
Fe1 C1 C6 C7 77.77(9) 2_665 . . . ?
Fe1 C1 C6 C7 77.77(9) . . . . ?
Fe1 C2 C1 C5 58.81(6) . . . . ?
Fe1 C2 C1 C5 58.81(6) 2_665 . . . ?
Fe1 C2 C1 C6 -121.23(5) 2_665 . . . ?
Fe1 C2 C1 C6 -121.23(5) . . . . ?
Fe1 C2 C3 C4 -59.39(7) 2_665 . . . ?
Fe1 C2 C3 C4 -59.39(7) . . . . ?
Fe1 C3 C2 C1 59.74(6) . . . . ?
Fe1 C3 C2 C1 59.74(6) 2_665 . . . ?
Fe1 C3 C4 C5 -59.17(7) . . . . ?
Fe1 C3 C4 C5 -59.17(7) 2_665 . . . ?
Fe1 C5 C1 C2 -58.84(6) . . . . ?
Fe1 C5 C1 C2 -58.84(6) 2_665 . . . ?
Fe1 C5 C1 C6 121.20(5) 2_665 . . . ?
Fe1 C5 C1 C6 121.20(5) . . . . ?
Fe1 C5 C4 C3 59.21(7) . . . . ?
Fe1 C5 C4 C3 59.21(7) 2_665 . . . ?
Fe1 C4 C3 C2 59.31(6) 2_665 . . . ?
Fe1 C4 C3 C2 59.31(6) . . . . ?
Fe1 C4 C5 C1 -59.79(6) 2_665 . . . ?
Fe1 C4 C5 C1 -59.79(6) . . . . ?
C1 C2 C3 C4 0.36(9) . . . . ?
C1 C5 C4 C3 -0.58(9) . . . . ?
C1 C6 C11 C10 -179.76(9) . . . . ?
C1 C6 C7 C8 179.93(10) . . . . ?
C12 C9 C10 C11 -176.67(10) . . . . ?
C12 C9 C8 C7 176.87(10) . . . . ?
C2 C3 C4 C5 0.14(9) . . . . ?
C11 C10 C9 C8 1.18(13) . . . . ?
C11 C6 C7 C8 1.09(10) . . . . ?
C10 C9 C8 C7 -1.00(11) . . . . ?
C6 C7 C8 C9 -0.14(11) . . . . ?
