#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:53:21 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179710 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/13/7001367.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_7001367
loop_
_publ_author_name
'Zekri, Ouardia'
'Hillard, Elizabeth A.'
'Top, Siden'
'Vessières, Anne'
'Pigeon, Pascal'
'Plamont, Marie-Aude'
'Huché, Michel'
'Boutamine, Sultana'
'McGlinchey, Michael J.'
'Müller-Bunz, Helge'
'Jaouen, Gérard'
_publ_section_title
;
 Role of aromatic substituents on the antiproliferative effects of
 diphenyl ferrocenyl butene compounds
;
_journal_issue                   22
_journal_name_full               'Dalton Transactions'
_journal_page_first              4318
_journal_page_last               4326
_journal_paper_doi               10.1039/b819812h
_journal_year                    2009
_chemical_formula_moiety         'C26 H23 Cl Fe'
_chemical_formula_sum            'C26 H23 Cl Fe'
_chemical_formula_weight         426.74
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.195(2)
_cell_angle_beta                 107.186(2)
_cell_angle_gamma                110.096(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1798(8)
_cell_length_b                   10.9776(10)
_cell_length_c                   11.7899(11)
_cell_measurement_reflns_used    5123
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      2.53
_cell_volume                     1019.73(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22699
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         30.49
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.879
_exptl_absorpt_correction_T_max  0.9173
_exptl_absorpt_correction_T_min  0.8053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) for selected reflections was 0.041 before and 0.025 after
correction. The Ratio of minimum to maximum transmission is 0.877942.
The λ/2 correction factor is 0.0015
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         5865
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0491P)²+0.2815P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0829
_reflns_number_gt                5321
_reflns_number_total             5865
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b819812h.txt
_cod_data_source_block           Z-Cl
_cod_database_code               7001367
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.33221(2) 1.007533(16) 0.246640(15) 0.01260(6) Uani 1 1 d . . .
C1 C 0.42672(18) 1.11681(14) 0.42936(12) 0.0215(3) Uani 1 1 d . . .
H1 H 0.419(2) 1.0813(19) 0.4965(18) 0.029(5) Uiso 1 1 d . . .
C2 C 0.30711(17) 1.15713(13) 0.35645(12) 0.0196(2) Uani 1 1 d . . .
H2 H 0.203(2) 1.1502(18) 0.3643(17) 0.027(5) Uiso 1 1 d . . .
C3 C 0.36514(18) 1.20554(13) 0.26574(13) 0.0202(3) Uani 1 1 d . . .
H3 H 0.309(2) 1.2402(18) 0.2037(17) 0.027(5) Uiso 1 1 d . . .
C4 C 0.51914(17) 1.19430(13) 0.28195(14) 0.0221(3) Uani 1 1 d . . .
H4 H 0.586(3) 1.219(2) 0.2323(18) 0.032(5) Uiso 1 1 d . . .
C5 C 0.55728(17) 1.14011(13) 0.38315(13) 0.0225(3) Uani 1 1 d . . .
H5 H 0.651(2) 1.1195(19) 0.4149(18) 0.031(5) Uiso 1 1 d . . .
C6 C 0.23239(15) 0.80717(12) 0.23805(12) 0.0156(2) Uani 1 1 d . . .
H6 H 0.242(2) 0.7756(17) 0.3116(16) 0.019(4) Uiso 1 1 d . . .
C7 C 0.10385(16) 0.84547(13) 0.17685(13) 0.0185(2) Uani 1 1 d . . .
H7 H 0.012(2) 0.8445(18) 0.2014(17) 0.027(5) Uiso 1 1 d . . .
C8 C 0.14205(16) 0.89479(13) 0.07989(12) 0.0181(2) Uani 1 1 d . . .
H8 H 0.074(2) 0.9260(19) 0.0237(18) 0.031(5) Uiso 1 1 d . . .
C9 C 0.29417(16) 0.88680(12) 0.08095(11) 0.0157(2) Uani 1 1 d . . .
H9 H 0.344(2) 0.9144(18) 0.0259(17) 0.022(4) Uiso 1 1 d . . .
C10 C 0.35052(15) 0.83027(11) 0.17832(11) 0.0133(2) Uani 1 1 d . . .
C11 C 0.50430(14) 0.80673(11) 0.21166(11) 0.0128(2) Uani 1 1 d . . .
C12 C 0.64243(16) 0.89492(13) 0.17665(12) 0.0173(2) Uani 1 1 d . . .
H12A H 0.625(2) 0.9721(18) 0.1695(16) 0.021(4) Uiso 1 1 d . . .
H12B H 0.752(2) 0.9245(18) 0.2397(17) 0.021(4) Uiso 1 1 d . . .
C13 C 0.6427(2) 0.81816(17) 0.05661(15) 0.0285(3) Uani 1 1 d . . .
H13A H 0.665(2) 0.7395(19) 0.0668(17) 0.029(5) Uiso 1 1 d . . .
H13B H 0.534(3) 0.784(2) -0.009(2) 0.044(6) Uiso 1 1 d . . .
H13C H 0.724(3) 0.871(2) 0.029(2) 0.045(6) Uiso 1 1 d . . .
C14 C 0.51666(15) 0.70477(12) 0.25991(11) 0.0133(2) Uani 1 1 d . . .
C15 C 0.36818(15) 0.59289(11) 0.26081(11) 0.0134(2) Uani 1 1 d . . .
C16 C 0.22852(16) 0.51881(12) 0.15065(12) 0.0162(2) Uani 1 1 d . . .
H16 H 0.228(2) 0.5412(16) 0.0768(15) 0.014(4) Uiso 1 1 d . . .
C17 C 0.09143(16) 0.41038(12) 0.14743(12) 0.0172(2) Uani 1 1 d . . .
H17 H -0.001(2) 0.3590(17) 0.0724(16) 0.019(4) Uiso 1 1 d . . .
C18 C 0.09571(15) 0.37608(12) 0.25597(12) 0.0151(2) Uani 1 1 d . . .
Cl Cl -0.07315(4) 0.23581(3) 0.25100(3) 0.01989(8) Uani 1 1 d . . .
C19 C 0.23145(15) 0.44729(12) 0.36730(12) 0.0149(2) Uani 1 1 d . . .
H19 H 0.235(2) 0.4230(17) 0.4393(16) 0.020(4) Uiso 1 1 d . . .
C20 C 0.36835(15) 0.55514(12) 0.36855(11) 0.0142(2) Uani 1 1 d . . .
H20 H 0.462(2) 0.6047(16) 0.4452(15) 0.013(4) Uiso 1 1 d . . .
C21 C 0.67654(15) 0.68889(12) 0.30645(12) 0.0152(2) Uani 1 1 d . . .
C22 C 0.82256(16) 0.79451(13) 0.39558(12) 0.0175(2) Uani 1 1 d . . .
H22 H 0.822(2) 0.8774(17) 0.4298(15) 0.016(4) Uiso 1 1 d . . .
C23 C 0.97012(17) 0.77753(15) 0.44003(14) 0.0222(3) Uani 1 1 d . . .
H23 H 1.071(3) 0.845(2) 0.5006(18) 0.032(5) Uiso 1 1 d . . .
C24 C 0.97470(18) 0.65429(16) 0.39735(15) 0.0263(3) Uani 1 1 d . . .
H24 H 1.080(3) 0.645(2) 0.4303(19) 0.034(5) Uiso 1 1 d . . .
C25 C 0.8311(2) 0.54849(15) 0.31000(17) 0.0296(3) Uani 1 1 d . . .
H25 H 0.831(3) 0.471(2) 0.284(2) 0.041(6) Uiso 1 1 d . . .
C26 C 0.68293(18) 0.56524(14) 0.26545(15) 0.0237(3) Uani 1 1 d . . .
H26 H 0.581(2) 0.4934(19) 0.2061(18) 0.028(5) 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'
Cl Cl 0.1484 0.1585 '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'
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
C9 Fe C8 40.96(5) . . ?
C9 Fe C6 68.80(5) . . ?
C8 Fe C6 68.65(5) . . ?
C9 Fe C2 154.09(5) . . ?
C8 Fe C2 118.40(5) . . ?
C6 Fe C2 124.44(5) . . ?
C9 Fe C7 68.83(5) . . ?
C8 Fe C7 40.80(5) . . ?
C6 Fe C7 40.72(5) . . ?
C2 Fe C7 105.69(6) . . ?
C9 Fe C1 164.17(5) . . ?
C8 Fe C1 153.37(6) . . ?
C6 Fe C1 107.14(5) . . ?
C2 Fe C1 40.85(5) . . ?
C7 Fe C1 118.78(6) . . ?
C9 Fe C5 127.25(6) . . ?
C8 Fe C5 164.05(6) . . ?
C6 Fe C5 120.91(5) . . ?
C2 Fe C5 68.39(6) . . ?
C7 Fe C5 154.56(6) . . ?
C1 Fe C5 40.60(6) . . ?
C9 Fe C4 108.72(6) . . ?
C8 Fe C4 125.94(6) . . ?
C6 Fe C4 156.27(6) . . ?
C2 Fe C4 68.42(6) . . ?
C7 Fe C4 162.28(6) . . ?
C1 Fe C4 68.45(6) . . ?
C5 Fe C4 40.59(6) . . ?
C9 Fe C3 120.21(5) . . ?
C8 Fe C3 106.79(5) . . ?
C6 Fe C3 161.63(5) . . ?
C2 Fe C3 40.72(6) . . ?
C7 Fe C3 124.37(5) . . ?
C1 Fe C3 68.49(6) . . ?
C5 Fe C3 68.18(6) . . ?
C4 Fe C3 40.49(5) . . ?
C9 Fe C10 41.03(5) . . ?
C8 Fe C10 68.92(5) . . ?
C6 Fe C10 40.83(5) . . ?
C2 Fe C10 162.58(5) . . ?
C7 Fe C10 68.77(5) . . ?
C1 Fe C10 126.08(5) . . ?
C5 Fe C10 109.09(5) . . ?
C4 Fe C10 121.69(5) . . ?
C3 Fe C10 155.90(5) . . ?
C5 C1 C2 107.77(12) . . ?
C5 C1 Fe 69.80(8) . . ?
C2 C1 Fe 69.54(7) . . ?
C5 C1 H1 127.0(12) . . ?
C2 C1 H1 125.3(12) . . ?
Fe C1 H1 126.3(11) . . ?
C3 C2 C1 107.91(12) . . ?
C3 C2 Fe 69.97(7) . . ?
C1 C2 Fe 69.62(7) . . ?
C3 C2 H2 125.4(11) . . ?
C1 C2 H2 126.7(11) . . ?
Fe C2 H2 124.3(11) . . ?
C4 C3 C2 108.03(12) . . ?
C4 C3 Fe 69.67(7) . . ?
C2 C3 Fe 69.31(7) . . ?
C4 C3 H3 126.2(11) . . ?
C2 C3 H3 125.8(11) . . ?
Fe C3 H3 126.6(11) . . ?
C3 C4 C5 107.98(13) . . ?
C3 C4 Fe 69.84(8) . . ?
C5 C4 Fe 69.60(8) . . ?
C3 C4 H4 126.0(12) . . ?
C5 C4 H4 126.0(12) . . ?
Fe C4 H4 125.8(12) . . ?
C1 C5 C4 108.32(12) . . ?
C1 C5 Fe 69.60(8) . . ?
C4 C5 Fe 69.81(8) . . ?
C1 C5 H5 124.3(12) . . ?
C4 C5 H5 127.4(12) . . ?
Fe C5 H5 125.0(12) . . ?
C7 C6 C10 108.77(11) . . ?
C7 C6 Fe 69.73(7) . . ?
C10 C6 Fe 70.41(7) . . ?
C7 C6 H6 125.3(10) . . ?
C10 C6 H6 125.9(10) . . ?
Fe C6 H6 123.1(10) . . ?
C6 C7 C8 107.91(11) . . ?
C6 C7 Fe 69.55(7) . . ?
C8 C7 Fe 69.30(7) . . ?
C6 C7 H7 125.5(11) . . ?
C8 C7 H7 126.4(11) . . ?
Fe C7 H7 123.1(11) . . ?
C7 C8 C9 108.14(11) . . ?
C7 C8 Fe 69.90(7) . . ?
C9 C8 Fe 69.45(7) . . ?
C7 C8 H8 124.7(12) . . ?
C9 C8 H8 127.1(12) . . ?
Fe C8 H8 127.1(11) . . ?
C8 C9 C10 108.38(11) . . ?
C8 C9 Fe 69.59(7) . . ?
C10 C9 Fe 70.59(7) . . ?
C8 C9 H9 123.3(11) . . ?
C10 C9 H9 128.3(11) . . ?
Fe C9 H9 125.7(11) . . ?
C6 C10 C9 106.78(10) . . ?
C6 C10 C11 127.47(11) . . ?
C9 C10 C11 125.71(11) . . ?
C6 C10 Fe 68.75(7) . . ?
C9 C10 Fe 68.38(7) . . ?
C11 C10 Fe 125.98(8) . . ?
C14 C11 C10 122.34(11) . . ?
C14 C11 C12 121.76(11) . . ?
C10 C11 C12 115.62(10) . . ?
C11 C12 C13 110.99(11) . . ?
C11 C12 H12A 107.0(11) . . ?
C13 C12 H12A 112.0(11) . . ?
C11 C12 H12B 112.4(11) . . ?
C13 C12 H12B 107.3(11) . . ?
H12A C12 H12B 107.1(15) . . ?
C12 C13 H13A 110.7(11) . . ?
C12 C13 H13B 110.1(13) . . ?
H13A C13 H13B 106.2(17) . . ?
C12 C13 H13C 113.9(13) . . ?
H13A C13 H13C 106.9(17) . . ?
H13B C13 H13C 108.7(18) . . ?
C11 C14 C21 122.79(11) . . ?
C11 C14 C15 122.61(11) . . ?
C21 C14 C15 114.41(10) . . ?
C20 C15 C16 118.64(11) . . ?
C20 C15 C14 121.45(11) . . ?
C16 C15 C14 119.83(11) . . ?
C17 C16 C15 121.18(11) . . ?
C17 C16 H16 119.3(10) . . ?
C15 C16 H16 119.5(10) . . ?
C18 C17 C16 118.62(11) . . ?
C18 C17 H17 120.5(10) . . ?
C16 C17 H17 120.8(10) . . ?
C17 C18 C19 122.03(11) . . ?
C17 C18 Cl 118.72(10) . . ?
C19 C18 Cl 119.23(10) . . ?
C18 C19 C20 118.54(11) . . ?
C18 C19 H19 121.9(11) . . ?
C20 C19 H19 119.5(11) . . ?
C19 C20 C15 120.99(11) . . ?
C19 C20 H20 118.8(10) . . ?
C15 C20 H20 120.2(10) . . ?
C26 C21 C22 117.87(12) . . ?
C26 C21 C14 120.45(11) . . ?
C22 C21 C14 121.64(11) . . ?
C23 C22 C21 121.07(12) . . ?
C23 C22 H22 117.9(10) . . ?
C21 C22 H22 120.9(10) . . ?
C24 C23 C22 120.30(13) . . ?
C24 C23 H23 115.6(12) . . ?
C22 C23 H23 124.1(12) . . ?
C25 C24 C23 119.36(13) . . ?
C25 C24 H24 121.9(12) . . ?
C23 C24 H24 118.8(12) . . ?
C24 C25 C26 120.43(14) . . ?
C24 C25 H25 120.4(15) . . ?
C26 C25 H25 119.2(15) . . ?
C25 C26 C21 120.96(13) . . ?
C25 C26 H26 122.5(11) . . ?
C21 C26 H26 116.5(12) . . ?
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
Fe C9 2.0362(12) . ?
Fe C8 2.0380(13) . ?
Fe C6 2.0436(12) . ?
Fe C2 2.0452(13) . ?
Fe C7 2.0461(13) . ?
Fe C1 2.0462(13) . ?
Fe C5 2.0487(13) . ?
Fe C4 2.0516(14) . ?
Fe C3 2.0539(13) . ?
Fe C10 2.0658(12) . ?
C1 C5 1.421(2) . ?
C1 C2 1.4277(19) . ?
C1 H1 0.947(19) . ?
C2 C3 1.426(2) . ?
C2 H2 0.964(19) . ?
C3 C4 1.4205(19) . ?
C3 H3 0.974(19) . ?
C4 C5 1.422(2) . ?
C4 H4 0.97(2) . ?
C5 H5 0.95(2) . ?
C6 C7 1.4228(17) . ?
C6 C10 1.4337(17) . ?
C6 H6 0.976(17) . ?
C7 C8 1.4237(19) . ?
C7 H7 0.963(19) . ?
C8 C9 1.4255(18) . ?
C8 H8 0.96(2) . ?
C9 C10 1.4379(17) . ?
C9 H9 0.930(18) . ?
C10 C11 1.4728(16) . ?
C11 C14 1.3572(16) . ?
C11 C12 1.5196(16) . ?
C12 C13 1.528(2) . ?
C12 H12A 0.928(18) . ?
C12 H12B 0.962(18) . ?
C13 H13A 0.970(19) . ?
C13 H13B 0.96(2) . ?
C13 H13C 0.95(2) . ?
C14 C21 1.4886(16) . ?
C14 C15 1.4929(16) . ?
C15 C20 1.3974(17) . ?
C15 C16 1.3978(17) . ?
C16 C17 1.3893(17) . ?
C16 H16 0.941(16) . ?
C17 C18 1.3840(18) . ?
C17 H17 0.942(17) . ?
C18 C19 1.3866(18) . ?
C18 Cl 1.7477(12) . ?
C19 C20 1.3937(16) . ?
C19 H19 0.924(18) . ?
C20 H20 0.956(16) . ?
C21 C26 1.3933(18) . ?
C21 C22 1.3984(18) . ?
C22 C23 1.3892(18) . ?
C22 H22 0.935(17) . ?
C23 C24 1.385(2) . ?
C23 H23 0.94(2) . ?
C24 C25 1.382(2) . ?
C24 H24 0.98(2) . ?
C25 C26 1.393(2) . ?
C25 H25 0.86(2) . ?
C26 H26 0.959(19) . ?
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 Fe C1 C5 45.2(2) . . . . ?
C8 Fe C1 C5 -165.79(11) . . . . ?
C6 Fe C1 C5 117.79(8) . . . . ?
C2 Fe C1 C5 -118.97(12) . . . . ?
C7 Fe C1 C5 160.44(8) . . . . ?
C4 Fe C1 C5 -37.47(8) . . . . ?
C3 Fe C1 C5 -81.14(9) . . . . ?
C10 Fe C1 C5 76.81(9) . . . . ?
C9 Fe C1 C2 164.16(18) . . . . ?
C8 Fe C1 C2 -46.83(16) . . . . ?
C6 Fe C1 C2 -123.24(8) . . . . ?
C7 Fe C1 C2 -80.59(9) . . . . ?
C5 Fe C1 C2 118.97(12) . . . . ?
C4 Fe C1 C2 81.50(9) . . . . ?
C3 Fe C1 C2 37.83(8) . . . . ?
C10 Fe C1 C2 -164.22(8) . . . . ?
C5 C1 C2 C3 -0.17(15) . . . . ?
Fe C1 C2 C3 -59.73(9) . . . . ?
C5 C1 C2 Fe 59.56(9) . . . . ?
C9 Fe C2 C3 -51.20(15) . . . . ?
C8 Fe C2 C3 -82.83(9) . . . . ?
C6 Fe C2 C3 -165.30(8) . . . . ?
C7 Fe C2 C3 -124.93(8) . . . . ?
C1 Fe C2 C3 118.99(12) . . . . ?
C5 Fe C2 C3 81.22(9) . . . . ?
C4 Fe C2 C3 37.41(8) . . . . ?
C10 Fe C2 C3 166.22(15) . . . . ?
C9 Fe C2 C1 -170.19(11) . . . . ?
C8 Fe C2 C1 158.19(8) . . . . ?
C6 Fe C2 C1 75.72(10) . . . . ?
C7 Fe C2 C1 116.08(9) . . . . ?
C5 Fe C2 C1 -37.76(9) . . . . ?
C4 Fe C2 C1 -81.57(9) . . . . ?
C3 Fe C2 C1 -118.99(12) . . . . ?
C10 Fe C2 C1 47.2(2) . . . . ?
C1 C2 C3 C4 0.40(15) . . . . ?
Fe C2 C3 C4 -59.11(9) . . . . ?
C1 C2 C3 Fe 59.51(9) . . . . ?
C9 Fe C3 C4 -83.69(9) . . . . ?
C8 Fe C3 C4 -126.21(9) . . . . ?
C6 Fe C3 C4 161.13(15) . . . . ?
C2 Fe C3 C4 119.52(12) . . . . ?
C7 Fe C3 C4 -167.49(8) . . . . ?
C1 Fe C3 C4 81.57(9) . . . . ?
C5 Fe C3 C4 37.74(9) . . . . ?
C10 Fe C3 C4 -50.43(16) . . . . ?
C9 Fe C3 C2 156.79(8) . . . . ?
C8 Fe C3 C2 114.27(8) . . . . ?
C6 Fe C3 C2 41.6(2) . . . . ?
C7 Fe C3 C2 73.00(10) . . . . ?
C1 Fe C3 C2 -37.95(8) . . . . ?
C5 Fe C3 C2 -81.78(9) . . . . ?
C4 Fe C3 C2 -119.52(12) . . . . ?
C10 Fe C3 C2 -169.95(11) . . . . ?
C2 C3 C4 C5 -0.48(15) . . . . ?
Fe C3 C4 C5 -59.36(9) . . . . ?
C2 C3 C4 Fe 58.89(9) . . . . ?
C9 Fe C4 C3 114.91(8) . . . . ?
C8 Fe C4 C3 72.56(10) . . . . ?
C6 Fe C4 C3 -165.32(12) . . . . ?
C2 Fe C4 C3 -37.62(8) . . . . ?
C7 Fe C4 C3 36.0(2) . . . . ?
C1 Fe C4 C3 -81.70(9) . . . . ?
C5 Fe C4 C3 -119.17(12) . . . . ?
C10 Fe C4 C3 158.29(8) . . . . ?
C9 Fe C4 C5 -125.92(8) . . . . ?
C8 Fe C4 C5 -168.27(8) . . . . ?
C6 Fe C4 C5 -46.16(17) . . . . ?
C2 Fe C4 C5 81.55(9) . . . . ?
C7 Fe C4 C5 155.16(16) . . . . ?
C1 Fe C4 C5 37.47(8) . . . . ?
C3 Fe C4 C5 119.17(12) . . . . ?
C10 Fe C4 C5 -82.54(9) . . . . ?
C2 C1 C5 C4 -0.13(15) . . . . ?
Fe C1 C5 C4 59.27(9) . . . . ?
C2 C1 C5 Fe -59.40(9) . . . . ?
C3 C4 C5 C1 0.38(15) . . . . ?
Fe C4 C5 C1 -59.15(9) . . . . ?
C3 C4 C5 Fe 59.52(9) . . . . ?
C9 Fe C5 C1 -165.92(8) . . . . ?
C8 Fe C5 C1 156.40(17) . . . . ?
C6 Fe C5 C1 -80.17(9) . . . . ?
C2 Fe C5 C1 37.98(8) . . . . ?
C7 Fe C5 C1 -43.08(15) . . . . ?
C4 Fe C5 C1 119.60(11) . . . . ?
C3 Fe C5 C1 81.96(9) . . . . ?
C10 Fe C5 C1 -123.62(8) . . . . ?
C9 Fe C5 C4 74.47(10) . . . . ?
C8 Fe C5 C4 36.8(2) . . . . ?
C6 Fe C5 C4 160.23(8) . . . . ?
C2 Fe C5 C4 -81.62(9) . . . . ?
C7 Fe C5 C4 -162.68(11) . . . . ?
C1 Fe C5 C4 -119.60(11) . . . . ?
C3 Fe C5 C4 -37.64(8) . . . . ?
C10 Fe C5 C4 116.78(8) . . . . ?
C9 Fe C6 C7 -81.76(8) . . . . ?
C8 Fe C6 C7 -37.66(8) . . . . ?
C2 Fe C6 C7 72.90(9) . . . . ?
C1 Fe C6 C7 114.45(8) . . . . ?
C5 Fe C6 C7 156.60(8) . . . . ?
C4 Fe C6 C7 -170.24(13) . . . . ?
C3 Fe C6 C7 41.2(2) . . . . ?
C10 Fe C6 C7 -119.71(11) . . . . ?
C9 Fe C6 C10 37.94(7) . . . . ?
C8 Fe C6 C10 82.05(8) . . . . ?
C2 Fe C6 C10 -167.39(7) . . . . ?
C7 Fe C6 C10 119.71(11) . . . . ?
C1 Fe C6 C10 -125.84(8) . . . . ?
C5 Fe C6 C10 -83.69(9) . . . . ?
C4 Fe C6 C10 -50.53(16) . . . . ?
C3 Fe C6 C10 160.93(15) . . . . ?
C10 C6 C7 C8 -0.94(14) . . . . ?
Fe C6 C7 C8 58.87(9) . . . . ?
C10 C6 C7 Fe -59.81(8) . . . . ?
C9 Fe C7 C6 81.70(8) . . . . ?
C8 Fe C7 C6 119.46(11) . . . . ?
C2 Fe C7 C6 -125.04(8) . . . . ?
C1 Fe C7 C6 -82.95(9) . . . . ?
C5 Fe C7 C6 -52.48(15) . . . . ?
C4 Fe C7 C6 167.04(16) . . . . ?
C3 Fe C7 C6 -165.42(8) . . . . ?
C10 Fe C7 C6 37.54(7) . . . . ?
C9 Fe C7 C8 -37.76(7) . . . . ?
C6 Fe C7 C8 -119.46(11) . . . . ?
C2 Fe C7 C8 115.51(8) . . . . ?
C1 Fe C7 C8 157.59(8) . . . . ?
C5 Fe C7 C8 -171.94(11) . . . . ?
C4 Fe C7 C8 47.6(2) . . . . ?
C3 Fe C7 C8 75.12(9) . . . . ?
C10 Fe C7 C8 -81.92(8) . . . . ?
C6 C7 C8 C9 0.10(14) . . . . ?
Fe C7 C8 C9 59.12(9) . . . . ?
C6 C7 C8 Fe -59.02(9) . . . . ?
C9 Fe C8 C7 119.43(11) . . . . ?
C6 Fe C8 C7 37.58(7) . . . . ?
C2 Fe C8 C7 -81.04(9) . . . . ?
C1 Fe C8 C7 -48.20(15) . . . . ?
C5 Fe C8 C7 167.33(17) . . . . ?
C4 Fe C8 C7 -163.89(8) . . . . ?
C3 Fe C8 C7 -123.57(8) . . . . ?
C10 Fe C8 C7 81.53(8) . . . . ?
C6 Fe C8 C9 -81.84(8) . . . . ?
C2 Fe C8 C9 159.54(8) . . . . ?
C7 Fe C8 C9 -119.43(11) . . . . ?
C1 Fe C8 C9 -167.63(11) . . . . ?
C5 Fe C8 C9 47.9(2) . . . . ?
C4 Fe C8 C9 76.69(9) . . . . ?
C3 Fe C8 C9 117.00(8) . . . . ?
C10 Fe C8 C9 -37.89(7) . . . . ?
C7 C8 C9 C10 0.78(14) . . . . ?
Fe C8 C9 C10 60.18(8) . . . . ?
C7 C8 C9 Fe -59.40(9) . . . . ?
C6 Fe C9 C8 81.43(8) . . . . ?
C2 Fe C9 C8 -44.72(15) . . . . ?
C7 Fe C9 C8 37.62(8) . . . . ?
C1 Fe C9 C8 159.39(19) . . . . ?
C5 Fe C9 C8 -165.16(8) . . . . ?
C4 Fe C9 C8 -123.70(8) . . . . ?
C3 Fe C9 C8 -80.75(9) . . . . ?
C10 Fe C9 C8 119.20(10) . . . . ?
C8 Fe C9 C10 -119.20(10) . . . . ?
C6 Fe C9 C10 -37.76(7) . . . . ?
C2 Fe C9 C10 -163.91(11) . . . . ?
C7 Fe C9 C10 -81.58(8) . . . . ?
C1 Fe C9 C10 40.2(2) . . . . ?
C5 Fe C9 C10 75.65(9) . . . . ?
C4 Fe C9 C10 117.10(8) . . . . ?
C3 Fe C9 C10 160.05(7) . . . . ?
C7 C6 C10 C9 1.40(13) . . . . ?
Fe C6 C10 C9 -57.98(8) . . . . ?
C7 C6 C10 C11 179.13(11) . . . . ?
Fe C6 C10 C11 119.75(12) . . . . ?
C7 C6 C10 Fe 59.38(9) . . . . ?
C8 C9 C10 C6 -1.34(13) . . . . ?
Fe C9 C10 C6 58.22(8) . . . . ?
C8 C9 C10 C11 -179.12(11) . . . . ?
Fe C9 C10 C11 -119.56(12) . . . . ?
C8 C9 C10 Fe -59.56(9) . . . . ?
C9 Fe C10 C6 -119.16(10) . . . . ?
C8 Fe C10 C6 -81.33(8) . . . . ?
C2 Fe C10 C6 37.0(2) . . . . ?
C7 Fe C10 C6 -37.43(7) . . . . ?
C1 Fe C10 C6 73.42(9) . . . . ?
C5 Fe C10 C6 115.53(8) . . . . ?
C4 Fe C10 C6 158.58(8) . . . . ?
C3 Fe C10 C6 -165.39(12) . . . . ?
C8 Fe C10 C9 37.83(7) . . . . ?
C6 Fe C10 C9 119.16(10) . . . . ?
C2 Fe C10 C9 156.14(16) . . . . ?
C7 Fe C10 C9 81.73(8) . . . . ?
C1 Fe C10 C9 -167.42(8) . . . . ?
C5 Fe C10 C9 -125.31(8) . . . . ?
C4 Fe C10 C9 -82.25(9) . . . . ?
C3 Fe C10 C9 -46.22(15) . . . . ?
C9 Fe C10 C11 119.22(13) . . . . ?
C8 Fe C10 C11 157.05(12) . . . . ?
C6 Fe C10 C11 -121.62(13) . . . . ?
C2 Fe C10 C11 -84.6(2) . . . . ?
C7 Fe C10 C11 -159.05(12) . . . . ?
C1 Fe C10 C11 -48.20(13) . . . . ?
C5 Fe C10 C11 -6.09(12) . . . . ?
C4 Fe C10 C11 36.97(12) . . . . ?
C3 Fe C10 C11 72.99(17) . . . . ?
C6 C10 C11 C14 32.95(18) . . . . ?
C9 C10 C11 C14 -149.73(12) . . . . ?
Fe C10 C11 C14 122.50(11) . . . . ?
C6 C10 C11 C12 -152.97(12) . . . . ?
C9 C10 C11 C12 24.35(17) . . . . ?
Fe C10 C11 C12 -63.42(14) . . . . ?
C14 C11 C12 C13 74.72(15) . . . . ?
C10 C11 C12 C13 -99.41(13) . . . . ?
C10 C11 C14 C21 -173.27(11) . . . . ?
C12 C11 C14 C21 13.01(18) . . . . ?
C10 C11 C14 C15 12.02(18) . . . . ?
C12 C11 C14 C15 -161.70(11) . . . . ?
C11 C14 C15 C20 -130.88(13) . . . . ?
C21 C14 C15 C20 54.00(15) . . . . ?
C11 C14 C15 C16 52.53(16) . . . . ?
C21 C14 C15 C16 -122.59(12) . . . . ?
C20 C15 C16 C17 0.51(18) . . . . ?
C14 C15 C16 C17 177.19(11) . . . . ?
C15 C16 C17 C18 -0.32(19) . . . . ?
C16 C17 C18 C19 0.62(19) . . . . ?
C16 C17 C18 Cl -177.63(9) . . . . ?
C17 C18 C19 C20 -1.08(18) . . . . ?
Cl C18 C19 C20 177.16(9) . . . . ?
C18 C19 C20 C15 1.26(18) . . . . ?
C16 C15 C20 C19 -0.98(17) . . . . ?
C14 C15 C20 C19 -177.61(11) . . . . ?
C11 C14 C21 C26 -128.38(14) . . . . ?
C15 C14 C21 C26 46.73(16) . . . . ?
C11 C14 C21 C22 54.19(18) . . . . ?
C15 C14 C21 C22 -130.70(12) . . . . ?
C26 C21 C22 C23 1.23(19) . . . . ?
C14 C21 C22 C23 178.73(12) . . . . ?
C21 C22 C23 C24 -0.6(2) . . . . ?
C22 C23 C24 C25 0.1(2) . . . . ?
C23 C24 C25 C26 -0.2(2) . . . . ?
C24 C25 C26 C21 0.8(2) . . . . ?
C22 C21 C26 C25 -1.3(2) . . . . ?
C14 C21 C26 C25 -178.86(13) . . . . ?
