#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:53:21 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179710 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/13/7001370.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_7001370
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         'C27 H23 F3 Fe'
_chemical_formula_sum            'C27 H23 F3 Fe'
_chemical_formula_weight         460.30
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.835(1)
_cell_angle_beta                 112.708(1)
_cell_angle_gamma                90.435(1)
_cell_formula_units_Z            2
_cell_length_a                   9.7125(6)
_cell_length_b                   10.4325(7)
_cell_length_c                   12.1883(8)
_cell_measurement_reflns_used    8810
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.28
_cell_measurement_theta_min      2.28
_cell_volume                     1109.88(13)
_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      293(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19810
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_T_max  0.8702
_exptl_absorpt_correction_T_min  0.7655
_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 0.044 before and 0.022 after
correction. The Ratio of minimum to maximum transmission is 0.879662.
The λ/2 correction factor is 0.0015
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4517
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0774P)²+0.6488P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1353
_reflns_number_gt                4082
_reflns_number_total             4517
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b819812h.txt
_cod_data_source_block           E-CF3
_cod_original_cell_volume        1109.88(12)
_cod_database_code               7001370
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
C1 C 0.3467(4) 0.9946(3) 0.8304(3) 0.0670(8) Uani 1 1 d . . .
H1 H 0.4501 0.9916 0.8640 0.080 Uiso 1 1 calc R . .
C2 C 0.2635(4) 1.0756(3) 0.8834(3) 0.0741(9) Uani 1 1 d . . .
H2 H 0.3022 1.1353 0.9586 0.089 Uiso 1 1 calc R . .
C3 C 0.1124(4) 1.0509(3) 0.8036(4) 0.0778(10) Uani 1 1 d . . .
H3 H 0.0330 1.0915 0.8161 0.093 Uiso 1 1 calc R . .
C4 C 0.1017(4) 0.9540(3) 0.7010(3) 0.0712(8) Uani 1 1 d . . .
H4 H 0.0140 0.9191 0.6336 0.085 Uiso 1 1 calc R . .
C5 C 0.2467(4) 0.9193(3) 0.7183(3) 0.0659(7) Uani 1 1 d . . .
H5 H 0.2718 0.8570 0.6645 0.079 Uiso 1 1 calc R . .
Fe Fe 0.19229(4) 0.88311(3) 0.85508(3) 0.04637(15) Uani 1 1 d . . .
C6 C 0.2993(3) 0.7751(2) 0.9795(2) 0.0564(6) Uani 1 1 d . . .
H6 H 0.4023 0.7804 1.0239 0.068 Uiso 1 1 calc R . .
C7 C 0.1983(4) 0.8507(3) 1.0155(3) 0.0659(8) Uani 1 1 d . . .
H7 H 0.2229 0.9140 1.0877 0.079 Uiso 1 1 calc R . .
C8 C 0.0539(4) 0.8141(3) 0.9238(3) 0.0620(7) Uani 1 1 d . . .
H8 H -0.0337 0.8487 0.9247 0.074 Uiso 1 1 calc R . .
C9 C 0.0649(3) 0.7160(2) 0.8300(3) 0.0519(6) Uani 1 1 d . . .
H9 H -0.0145 0.6755 0.7580 0.062 Uiso 1 1 calc R . .
C10 C 0.2171(3) 0.6889(2) 0.8634(2) 0.0463(5) Uani 1 1 d . . .
C11 C 0.2807(3) 0.5938(2) 0.7929(2) 0.0468(5) Uani 1 1 d . . .
C12 C 0.4364(3) 0.6358(3) 0.8030(3) 0.0596(7) Uani 1 1 d . . .
H12A H 0.4356 0.6210 0.7216 0.072 Uiso 1 1 calc R . .
H12B H 0.4590 0.7295 0.8386 0.072 Uiso 1 1 calc R . .
C13 C 0.5595(4) 0.5648(4) 0.8785(5) 0.1016(14) Uani 1 1 d . . .
H13A H 0.5652 0.5828 0.9607 0.152 Uiso 1 1 calc R . .
H13B H 0.6534 0.5944 0.8786 0.152 Uiso 1 1 calc R . .
H13C H 0.5383 0.4718 0.8443 0.152 Uiso 1 1 calc R . .
C14 C 0.2076(3) 0.4750(2) 0.7259(2) 0.0445(5) Uani 1 1 d . . .
C15 C 0.0703(3) 0.4184(2) 0.7325(2) 0.0438(5) Uani 1 1 d . . .
C16 C 0.0588(3) 0.4235(2) 0.8432(2) 0.0512(6) Uani 1 1 d . . .
H16 H 0.1389 0.4628 0.9152 0.061 Uiso 1 1 calc R . .
C17 C -0.0686(4) 0.3717(3) 0.8488(3) 0.0624(7) Uani 1 1 d . . .
H17 H -0.0741 0.3770 0.9241 0.075 Uiso 1 1 calc R . .
C18 C -0.1878(4) 0.3122(3) 0.7432(3) 0.0692(8) Uani 1 1 d . . .
H18 H -0.2748 0.2787 0.7463 0.083 Uiso 1 1 calc R . .
C19 C -0.1763(3) 0.3029(3) 0.6332(3) 0.0703(8) Uani 1 1 d . . .
H19 H -0.2556 0.2611 0.5616 0.084 Uiso 1 1 calc R . .
C20 C -0.0489(3) 0.3546(3) 0.6273(3) 0.0571(6) Uani 1 1 d . . .
H20 H -0.0430 0.3465 0.5519 0.069 Uiso 1 1 calc R . .
C21 C 0.2580(3) 0.3880(2) 0.6387(2) 0.0468(5) Uani 1 1 d . . .
C22 C 0.2764(3) 0.4312(3) 0.5440(3) 0.0586(6) Uani 1 1 d . . .
H22 H 0.2642 0.5185 0.5390 0.070 Uiso 1 1 calc R . .
C23 C 0.3120(3) 0.3480(3) 0.4577(3) 0.0623(7) Uani 1 1 d . . .
H23 H 0.3242 0.3793 0.3955 0.075 Uiso 1 1 calc R . .
C24 C 0.3296(3) 0.2187(3) 0.4634(3) 0.0573(6) Uani 1 1 d . A .
C27 C 0.3645(4) 0.1269(4) 0.3689(3) 0.0719(8) Uani 1 1 d . . .
F1A F 0.2997(8) 0.0055(5) 0.3404(6) 0.0570(17) Uiso 0.404(10) 1 d P A 1
F3A F 0.3118(8) 0.1804(7) 0.2548(5) 0.0704(18) Uiso 0.404(10) 1 d P A 1
F2A F 0.5108(5) 0.1208(7) 0.3997(6) 0.0617(17) Uiso 0.404(10) 1 d P A 1
F2B F 0.4923(9) 0.1634(10) 0.3663(9) 0.078(2) Uiso 0.284(8) 1 d P A 2
F1B F 0.3649(14) -0.0053(8) 0.3794(10) 0.088(3) Uiso 0.284(8) 1 d P A 2
F3B F 0.2799(11) 0.1247(11) 0.2610(8) 0.090(3) Uiso 0.284(8) 1 d P A 2
F1C F 0.5023(9) 0.0749(11) 0.4237(8) 0.095(3) Uiso 0.312(8) 1 d P A 3
F2C F 0.3772(12) 0.1663(8) 0.2851(8) 0.084(2) Uiso 0.312(8) 1 d P A 3
F3C F 0.2531(10) 0.0370(8) 0.3016(8) 0.079(2) Uiso 0.312(8) 1 d P A 3
C25 C 0.3130(3) 0.1736(3) 0.5566(3) 0.0623(7) Uani 1 1 d . . .
H25 H 0.3259 0.0864 0.5612 0.075 Uiso 1 1 calc R A .
C26 C 0.2777(3) 0.2569(2) 0.6427(3) 0.0571(6) Uani 1 1 d . A .
H26 H 0.2667 0.2250 0.7050 0.069 Uiso 1 1 calc R . .
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'
F F 0.0171 0.0103 '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
C5 C1 C2 107.9(3) . . ?
C5 C1 Fe 69.71(16) . . ?
C2 C1 Fe 69.66(17) . . ?
C5 C1 H1 126.1 . . ?
C2 C1 H1 126.1 . . ?
Fe C1 H1 126.1 . . ?
C3 C2 C1 108.2(3) . . ?
C3 C2 Fe 70.07(17) . . ?
C1 C2 Fe 69.97(16) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
Fe C2 H2 125.6 . . ?
C2 C3 C4 107.9(3) . . ?
C2 C3 Fe 69.76(17) . . ?
C4 C3 Fe 69.77(17) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 H3 126.1 . . ?
Fe C3 H3 126.0 . . ?
C5 C4 C3 107.9(3) . . ?
C5 C4 Fe 69.67(17) . . ?
C3 C4 Fe 69.90(19) . . ?
C5 C4 H4 126.1 . . ?
C3 C4 H4 126.1 . . ?
Fe C4 H4 125.9 . . ?
C1 C5 C4 108.2(3) . . ?
C1 C5 Fe 70.17(17) . . ?
C4 C5 Fe 70.01(17) . . ?
C1 C5 H5 125.9 . . ?
C4 C5 H5 125.9 . . ?
Fe C5 H5 125.5 . . ?
C9 Fe C7 68.11(12) . . ?
C9 Fe C8 40.55(11) . . ?
C7 Fe C8 40.40(13) . . ?
C9 Fe C5 120.56(12) . . ?
C7 Fe C5 164.70(14) . . ?
C8 Fe C5 154.13(14) . . ?
C9 Fe C2 162.45(13) . . ?
C7 Fe C2 107.95(13) . . ?
C8 Fe C2 125.48(13) . . ?
C5 Fe C2 67.67(13) . . ?
C9 Fe C4 107.70(12) . . ?
C7 Fe C4 153.27(15) . . ?
C8 Fe C4 119.10(14) . . ?
C5 Fe C4 40.32(13) . . ?
C2 Fe C4 67.64(14) . . ?
C9 Fe C6 68.19(11) . . ?
C7 Fe C6 40.46(12) . . ?
C8 Fe C6 68.06(12) . . ?
C5 Fe C6 127.92(13) . . ?
C2 Fe C6 120.71(13) . . ?
C4 Fe C6 164.73(14) . . ?
C9 Fe C1 155.35(13) . . ?
C7 Fe C1 127.20(14) . . ?
C8 Fe C1 163.40(14) . . ?
C5 Fe C1 40.11(13) . . ?
C2 Fe C1 40.37(14) . . ?
C4 Fe C1 67.61(13) . . ?
C6 Fe C1 109.57(13) . . ?
C9 Fe C3 125.44(13) . . ?
C7 Fe C3 119.09(14) . . ?
C8 Fe C3 106.80(13) . . ?
C5 Fe C3 67.76(13) . . ?
C2 Fe C3 40.17(15) . . ?
C4 Fe C3 40.33(15) . . ?
C6 Fe C3 154.04(15) . . ?
C1 Fe C3 67.70(13) . . ?
C9 Fe C10 40.67(10) . . ?
C7 Fe C10 68.51(10) . . ?
C8 Fe C10 68.47(10) . . ?
C5 Fe C10 109.01(11) . . ?
C2 Fe C10 155.56(14) . . ?
C4 Fe C10 126.58(13) . . ?
C6 Fe C10 40.84(10) . . ?
C1 Fe C10 121.29(12) . . ?
C3 Fe C10 163.17(14) . . ?
C7 C6 C10 108.5(3) . . ?
C7 C6 Fe 69.53(16) . . ?
C10 C6 Fe 70.42(14) . . ?
C7 C6 H6 125.7 . . ?
C10 C6 H6 125.7 . . ?
Fe C6 H6 125.9 . . ?
C8 C7 C6 108.3(2) . . ?
C8 C7 Fe 69.80(16) . . ?
C6 C7 Fe 70.01(15) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
Fe C7 H7 125.9 . . ?
C7 C8 C9 108.0(3) . . ?
C7 C8 Fe 69.80(16) . . ?
C9 C8 Fe 69.66(14) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
Fe C8 H8 126.1 . . ?
C8 C9 C10 108.9(2) . . ?
C8 C9 Fe 69.79(15) . . ?
C10 C9 Fe 70.82(13) . . ?
C8 C9 H9 125.5 . . ?
C10 C9 H9 125.5 . . ?
Fe C9 H9 125.4 . . ?
C9 C10 C6 106.2(2) . . ?
C9 C10 C11 127.8(2) . . ?
C6 C10 C11 126.0(2) . . ?
C9 C10 Fe 68.52(13) . . ?
C6 C10 Fe 68.73(14) . . ?
C11 C10 Fe 126.44(17) . . ?
C14 C11 C10 122.4(2) . . ?
C14 C11 C12 121.7(2) . . ?
C10 C11 C12 115.8(2) . . ?
C13 C12 C11 114.3(3) . . ?
C13 C12 H12A 108.7 . . ?
C11 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
C11 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 C21 122.8(2) . . ?
C11 C14 C15 123.7(2) . . ?
C21 C14 C15 113.53(19) . . ?
C20 C15 C16 117.6(2) . . ?
C20 C15 C14 120.7(2) . . ?
C16 C15 C14 121.7(2) . . ?
C17 C16 C15 121.5(3) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C18 C17 C16 120.1(3) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 119.1(3) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C18 C19 C20 120.9(3) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C15 120.7(3) . . ?
C19 C20 H20 119.6 . . ?
C15 C20 H20 119.6 . . ?
C26 C21 C22 117.2(2) . . ?
C26 C21 C14 121.3(2) . . ?
C22 C21 C14 121.4(2) . . ?
C23 C22 C21 121.6(2) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C24 C23 C22 119.9(3) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 119.7(3) . . ?
C23 C24 C27 120.5(3) . . ?
C25 C24 C27 119.9(3) . . ?
F2C C27 F3B 45.0(7) . . ?
F2C C27 F3C 96.9(6) . . ?
F3B C27 F3C 55.7(7) . . ?
F2C C27 F2B 55.4(6) . . ?
F3B C27 F2B 99.3(6) . . ?
F3C C27 F2B 135.7(5) . . ?
F2C C27 F1A 115.9(5) . . ?
F3B C27 F1A 82.2(6) . . ?
F3C C27 F1A 29.1(4) . . ?
F2B C27 F1A 127.7(5) . . ?
F2C C27 F2A 80.9(6) . . ?
F3B C27 F2A 120.3(6) . . ?
F3C C27 F2A 129.7(5) . . ?
F2B C27 F2A 28.3(4) . . ?
F1A C27 F2A 108.4(5) . . ?
F2C C27 F1B 125.4(6) . . ?
F3B C27 F1B 105.7(6) . . ?
F3C C27 F1B 56.4(6) . . ?
F2B C27 F1B 108.7(6) . . ?
F1A C27 F1B 27.5(4) . . ?
F2A C27 F1B 84.1(6) . . ?
F2C C27 F1C 104.0(6) . . ?
F3B C27 F1C 133.7(6) . . ?
F3C C27 F1C 113.6(6) . . ?
F2B C27 F1C 54.5(6) . . ?
F1A C27 F1C 86.9(6) . . ?
F2A C27 F1C 26.3(4) . . ?
F1B C27 F1C 60.3(7) . . ?
F2C C27 C24 120.0(5) . . ?
F3B C27 C24 115.3(5) . . ?
F3C C27 C24 111.6(4) . . ?
F2B C27 C24 112.4(4) . . ?
F1A C27 C24 113.8(3) . . ?
F2A C27 C24 112.7(3) . . ?
F1B C27 C24 114.3(4) . . ?
F1C C27 C24 110.2(4) . . ?
F2C C27 F3A 24.0(5) . . ?
F3B C27 F3A 26.8(5) . . ?
F3C C27 F3A 82.5(5) . . ?
F2B C27 F3A 78.6(5) . . ?
F1A C27 F3A 108.4(4) . . ?
F2A C27 F3A 104.9(4) . . ?
F1B C27 F3A 128.8(5) . . ?
F1C C27 F3A 127.7(5) . . ?
C24 C27 F3A 108.2(3) . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C21 121.4(2) . . ?
C25 C26 H26 119.3 . . ?
C21 C26 H26 119.3 . . ?
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
C1 C5 1.397(5) . ?
C1 C2 1.406(5) . ?
C1 Fe 2.039(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.399(5) . ?
C2 Fe 2.035(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.405(5) . ?
C3 Fe 2.039(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.403(5) . ?
C4 Fe 2.037(3) . ?
C4 H4 0.9300 . ?
C5 Fe 2.033(3) . ?
C5 H5 0.9300 . ?
Fe C9 2.030(2) . ?
Fe C7 2.031(3) . ?
Fe C8 2.031(3) . ?
Fe C6 2.038(3) . ?
Fe C10 2.060(2) . ?
C6 C7 1.407(4) . ?
C6 C10 1.430(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.403(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.407(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.421(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.474(3) . ?
C11 C14 1.354(3) . ?
C11 C12 1.522(3) . ?
C12 C13 1.506(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C21 1.485(3) . ?
C14 C15 1.492(3) . ?
C15 C20 1.385(4) . ?
C15 C16 1.387(3) . ?
C16 C17 1.378(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.376(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.371(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.379(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C26 1.390(3) . ?
C21 C22 1.393(4) . ?
C22 C23 1.376(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.373(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.377(4) . ?
C24 C27 1.487(4) . ?
C27 F2C 1.223(9) . ?
C27 F3B 1.248(9) . ?
C27 F3C 1.308(8) . ?
C27 F2B 1.309(8) . ?
C27 F1A 1.327(6) . ?
C27 F2A 1.327(6) . ?
C27 F1B 1.411(9) . ?
C27 F1C 1.414(9) . ?
C27 F3A 1.511(8) . ?
C25 C26 1.372(4) . ?
C25 H25 0.9300 . ?
C26 H26 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
C5 C1 C2 C3 -0.4(3) . . . . ?
Fe C1 C2 C3 -59.9(2) . . . . ?
C5 C1 C2 Fe 59.5(2) . . . . ?
C1 C2 C3 C4 0.2(3) . . . . ?
Fe C2 C3 C4 -59.6(2) . . . . ?
C1 C2 C3 Fe 59.8(2) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
Fe C3 C4 C5 -59.5(2) . . . . ?
C2 C3 C4 Fe 59.6(2) . . . . ?
C2 C1 C5 C4 0.5(3) . . . . ?
Fe C1 C5 C4 59.9(2) . . . . ?
C2 C1 C5 Fe -59.4(2) . . . . ?
C3 C4 C5 C1 -0.3(3) . . . . ?
Fe C4 C5 C1 -60.0(2) . . . . ?
C3 C4 C5 Fe 59.7(2) . . . . ?
C1 C5 Fe C9 -159.61(18) . . . . ?
C4 C5 Fe C9 81.4(2) . . . . ?
C1 C5 Fe C7 -38.4(5) . . . . ?
C4 C5 Fe C7 -157.5(4) . . . . ?
C1 C5 Fe C8 164.0(2) . . . . ?
C4 C5 Fe C8 45.0(4) . . . . ?
C1 C5 Fe C2 37.7(2) . . . . ?
C4 C5 Fe C2 -81.3(2) . . . . ?
C1 C5 Fe C4 119.0(3) . . . . ?
C1 C5 Fe C6 -74.6(2) . . . . ?
C4 C5 Fe C6 166.39(19) . . . . ?
C4 C5 Fe C1 -119.0(3) . . . . ?
C1 C5 Fe C3 81.3(2) . . . . ?
C4 C5 Fe C3 -37.7(2) . . . . ?
C1 C5 Fe C10 -116.35(19) . . . . ?
C4 C5 Fe C10 124.6(2) . . . . ?
C3 C2 Fe C9 -40.1(5) . . . . ?
C1 C2 Fe C9 -159.1(4) . . . . ?
C3 C2 Fe C7 -114.1(2) . . . . ?
C1 C2 Fe C7 126.9(2) . . . . ?
C3 C2 Fe C8 -72.9(3) . . . . ?
C1 C2 Fe C8 168.1(2) . . . . ?
C3 C2 Fe C5 81.5(2) . . . . ?
C1 C2 Fe C5 -37.5(2) . . . . ?
C3 C2 Fe C4 37.8(2) . . . . ?
C1 C2 Fe C4 -81.3(2) . . . . ?
C3 C2 Fe C6 -156.6(2) . . . . ?
C1 C2 Fe C6 84.4(2) . . . . ?
C3 C2 Fe C1 119.0(3) . . . . ?
C1 C2 Fe C3 -119.0(3) . . . . ?
C3 C2 Fe C10 168.5(2) . . . . ?
C1 C2 Fe C10 49.5(4) . . . . ?
C5 C4 Fe C9 -116.7(2) . . . . ?
C3 C4 Fe C9 124.4(2) . . . . ?
C5 C4 Fe C7 167.0(2) . . . . ?
C3 C4 Fe C7 48.0(4) . . . . ?
C5 C4 Fe C8 -159.34(18) . . . . ?
C3 C4 Fe C8 81.7(2) . . . . ?
C3 C4 Fe C5 -119.0(3) . . . . ?
C5 C4 Fe C2 81.4(2) . . . . ?
C3 C4 Fe C2 -37.6(2) . . . . ?
C5 C4 Fe C6 -44.8(5) . . . . ?
C3 C4 Fe C6 -163.8(4) . . . . ?
C5 C4 Fe C1 37.5(2) . . . . ?
C3 C4 Fe C1 -81.4(2) . . . . ?
C5 C4 Fe C3 119.0(3) . . . . ?
C5 C4 Fe C10 -75.7(2) . . . . ?
C3 C4 Fe C10 165.38(18) . . . . ?
C5 C1 Fe C9 46.0(4) . . . . ?
C2 C1 Fe C9 165.1(3) . . . . ?
C5 C1 Fe C7 168.12(18) . . . . ?
C2 C1 Fe C7 -72.8(2) . . . . ?
C5 C1 Fe C8 -155.1(4) . . . . ?
C2 C1 Fe C8 -36.0(5) . . . . ?
C2 C1 Fe C5 119.1(3) . . . . ?
C5 C1 Fe C2 -119.1(3) . . . . ?
C5 C1 Fe C4 -37.7(2) . . . . ?
C2 C1 Fe C4 81.3(2) . . . . ?
C5 C1 Fe C6 126.19(19) . . . . ?
C2 C1 Fe C6 -114.8(2) . . . . ?
C5 C1 Fe C3 -81.5(2) . . . . ?
C2 C1 Fe C3 37.6(2) . . . . ?
C5 C1 Fe C10 82.5(2) . . . . ?
C2 C1 Fe C10 -158.41(19) . . . . ?
C2 C3 Fe C9 166.21(19) . . . . ?
C4 C3 Fe C9 -74.8(2) . . . . ?
C2 C3 Fe C7 83.5(2) . . . . ?
C4 C3 Fe C7 -157.5(2) . . . . ?
C2 C3 Fe C8 125.6(2) . . . . ?
C4 C3 Fe C8 -115.4(2) . . . . ?
C2 C3 Fe C5 -81.3(2) . . . . ?
C4 C3 Fe C5 37.7(2) . . . . ?
C4 C3 Fe C2 119.0(3) . . . . ?
C2 C3 Fe C4 -119.0(3) . . . . ?
C2 C3 Fe C6 51.4(4) . . . . ?
C4 C3 Fe C6 170.3(2) . . . . ?
C2 C3 Fe C1 -37.8(2) . . . . ?
C4 C3 Fe C1 81.2(2) . . . . ?
C2 C3 Fe C10 -163.4(3) . . . . ?
C4 C3 Fe C10 -44.5(5) . . . . ?
C9 Fe C6 C7 -81.39(18) . . . . ?
C8 Fe C6 C7 -37.54(17) . . . . ?
C5 Fe C6 C7 166.13(18) . . . . ?
C2 Fe C6 C7 81.7(2) . . . . ?
C4 Fe C6 C7 -158.6(4) . . . . ?
C1 Fe C6 C7 124.88(19) . . . . ?
C3 Fe C6 C7 45.8(4) . . . . ?
C10 Fe C6 C7 -119.5(2) . . . . ?
C9 Fe C6 C10 38.15(15) . . . . ?
C7 Fe C6 C10 119.5(2) . . . . ?
C8 Fe C6 C10 82.00(17) . . . . ?
C5 Fe C6 C10 -74.3(2) . . . . ?
C2 Fe C6 C10 -158.75(17) . . . . ?
C4 Fe C6 C10 -39.0(5) . . . . ?
C1 Fe C6 C10 -115.58(17) . . . . ?
C3 Fe C6 C10 165.4(3) . . . . ?
C10 C6 C7 C8 -0.3(3) . . . . ?
Fe C6 C7 C8 59.53(19) . . . . ?
C10 C6 C7 Fe -59.84(18) . . . . ?
C9 Fe C7 C8 -37.69(16) . . . . ?
C5 Fe C7 C8 -165.1(4) . . . . ?
C2 Fe C7 C8 124.11(19) . . . . ?
C4 Fe C7 C8 48.3(3) . . . . ?
C6 Fe C7 C8 -119.3(2) . . . . ?
C1 Fe C7 C8 164.69(17) . . . . ?
C3 Fe C7 C8 81.8(2) . . . . ?
C10 Fe C7 C8 -81.61(17) . . . . ?
C9 Fe C7 C6 81.62(17) . . . . ?
C8 Fe C7 C6 119.3(2) . . . . ?
C5 Fe C7 C6 -45.8(5) . . . . ?
C2 Fe C7 C6 -116.58(19) . . . . ?
C4 Fe C7 C6 167.6(3) . . . . ?
C1 Fe C7 C6 -76.0(2) . . . . ?
C3 Fe C7 C6 -158.94(19) . . . . ?
C10 Fe C7 C6 37.70(16) . . . . ?
C6 C7 C8 C9 -0.3(3) . . . . ?
Fe C7 C8 C9 59.38(18) . . . . ?
C6 C7 C8 Fe -59.66(19) . . . . ?
C9 Fe C8 C7 119.2(2) . . . . ?
C5 Fe C8 C7 171.1(2) . . . . ?
C2 Fe C8 C7 -75.3(2) . . . . ?
C4 Fe C8 C7 -157.38(19) . . . . ?
C6 Fe C8 C7 37.59(16) . . . . ?
C1 Fe C8 C7 -47.4(5) . . . . ?
C3 Fe C8 C7 -115.4(2) . . . . ?
C10 Fe C8 C7 81.71(17) . . . . ?
C7 Fe C8 C9 -119.2(2) . . . . ?
C5 Fe C8 C9 51.8(3) . . . . ?
C2 Fe C8 C9 165.46(18) . . . . ?
C4 Fe C8 C9 83.4(2) . . . . ?
C6 Fe C8 C9 -81.64(18) . . . . ?
C1 Fe C8 C9 -166.7(4) . . . . ?
C3 Fe C8 C9 125.4(2) . . . . ?
C10 Fe C8 C9 -37.52(16) . . . . ?
C7 C8 C9 C10 0.8(3) . . . . ?
Fe C8 C9 C10 60.24(17) . . . . ?
C7 C8 C9 Fe -59.46(19) . . . . ?
C7 Fe C9 C8 37.56(19) . . . . ?
C5 Fe C9 C8 -156.52(19) . . . . ?
C2 Fe C9 C8 -42.7(5) . . . . ?
C4 Fe C9 C8 -114.3(2) . . . . ?
C6 Fe C9 C8 81.3(2) . . . . ?
C1 Fe C9 C8 170.9(3) . . . . ?
C3 Fe C9 C8 -73.4(2) . . . . ?
C10 Fe C9 C8 119.6(2) . . . . ?
C7 Fe C9 C10 -82.05(18) . . . . ?
C8 Fe C9 C10 -119.6(2) . . . . ?
C5 Fe C9 C10 83.87(19) . . . . ?
C2 Fe C9 C10 -162.3(4) . . . . ?
C4 Fe C9 C10 126.05(17) . . . . ?
C6 Fe C9 C10 -38.31(16) . . . . ?
C1 Fe C9 C10 51.3(3) . . . . ?
C3 Fe C9 C10 167.02(17) . . . . ?
C8 C9 C10 C6 -0.9(3) . . . . ?
Fe C9 C10 C6 58.66(16) . . . . ?
C8 C9 C10 C11 -179.8(2) . . . . ?
Fe C9 C10 C11 -120.2(2) . . . . ?
C8 C9 C10 Fe -59.60(17) . . . . ?
C7 C6 C10 C9 0.8(3) . . . . ?
Fe C6 C10 C9 -58.52(16) . . . . ?
C7 C6 C10 C11 179.6(2) . . . . ?
Fe C6 C10 C11 120.3(2) . . . . ?
C7 C6 C10 Fe 59.28(18) . . . . ?
C7 Fe C10 C9 80.99(18) . . . . ?
C8 Fe C10 C9 37.42(17) . . . . ?
C5 Fe C10 C9 -115.10(18) . . . . ?
C2 Fe C10 C9 167.2(3) . . . . ?
C4 Fe C10 C9 -73.6(2) . . . . ?
C6 Fe C10 C9 118.3(2) . . . . ?
C1 Fe C10 C9 -157.61(17) . . . . ?
C3 Fe C10 C9 -39.2(4) . . . . ?
C9 Fe C10 C6 -118.3(2) . . . . ?
C7 Fe C10 C6 -37.36(18) . . . . ?
C8 Fe C10 C6 -80.93(19) . . . . ?
C5 Fe C10 C6 126.55(18) . . . . ?
C2 Fe C10 C6 48.9(3) . . . . ?
C4 Fe C10 C6 168.08(18) . . . . ?
C1 Fe C10 C6 84.0(2) . . . . ?
C3 Fe C10 C6 -157.6(4) . . . . ?
C9 Fe C10 C11 121.8(3) . . . . ?
C7 Fe C10 C11 -157.2(3) . . . . ?
C8 Fe C10 C11 159.3(3) . . . . ?
C5 Fe C10 C11 6.7(2) . . . . ?
C2 Fe C10 C11 -71.0(4) . . . . ?
C4 Fe C10 C11 48.3(3) . . . . ?
C6 Fe C10 C11 -119.8(3) . . . . ?
C1 Fe C10 C11 -35.8(3) . . . . ?
C3 Fe C10 C11 82.6(5) . . . . ?
C9 C10 C11 C14 -37.7(4) . . . . ?
C6 C10 C11 C14 143.7(3) . . . . ?
Fe C10 C11 C14 -127.4(2) . . . . ?
C9 C10 C11 C12 144.1(3) . . . . ?
C6 C10 C11 C12 -34.5(3) . . . . ?
Fe C10 C11 C12 54.3(3) . . . . ?
C14 C11 C12 C13 -71.3(4) . . . . ?
C10 C11 C12 C13 107.0(3) . . . . ?
C10 C11 C14 C21 169.5(2) . . . . ?
C12 C11 C14 C21 -12.3(4) . . . . ?
C10 C11 C14 C15 -10.9(4) . . . . ?
C12 C11 C14 C15 167.3(2) . . . . ?
C11 C14 C15 C20 137.9(3) . . . . ?
C21 C14 C15 C20 -42.5(3) . . . . ?
C11 C14 C15 C16 -44.3(3) . . . . ?
C21 C14 C15 C16 135.4(2) . . . . ?
C20 C15 C16 C17 -2.4(4) . . . . ?
C14 C15 C16 C17 179.6(2) . . . . ?
C15 C16 C17 C18 0.6(4) . . . . ?
C16 C17 C18 C19 1.3(5) . . . . ?
C17 C18 C19 C20 -1.3(5) . . . . ?
C18 C19 C20 C15 -0.6(5) . . . . ?
C16 C15 C20 C19 2.5(4) . . . . ?
C14 C15 C20 C19 -179.6(3) . . . . ?
C11 C14 C21 C26 128.6(3) . . . . ?
C15 C14 C21 C26 -51.1(3) . . . . ?
C11 C14 C21 C22 -56.4(4) . . . . ?
C15 C14 C21 C22 123.9(3) . . . . ?
C26 C21 C22 C23 0.2(4) . . . . ?
C14 C21 C22 C23 -175.0(3) . . . . ?
C21 C22 C23 C24 0.3(5) . . . . ?
C22 C23 C24 C25 -0.8(4) . . . . ?
C22 C23 C24 C27 178.5(3) . . . . ?
C23 C24 C27 F2C -0.3(7) . . . . ?
C25 C24 C27 F2C 179.0(6) . . . . ?
C23 C24 C27 F3B -51.3(8) . . . . ?
C25 C24 C27 F3B 128.0(7) . . . . ?
C23 C24 C27 F3C -112.4(6) . . . . ?
C25 C24 C27 F3C 66.9(7) . . . . ?
C23 C24 C27 F2B 61.5(7) . . . . ?
C25 C24 C27 F2B -119.2(7) . . . . ?
C23 C24 C27 F1A -143.9(5) . . . . ?
C25 C24 C27 F1A 35.4(6) . . . . ?
C23 C24 C27 F2A 92.1(6) . . . . ?
C25 C24 C27 F2A -88.6(6) . . . . ?
C23 C24 C27 F1B -174.1(6) . . . . ?
C25 C24 C27 F1B 5.2(7) . . . . ?
C23 C24 C27 F1C 120.3(6) . . . . ?
C25 C24 C27 F1C -60.4(7) . . . . ?
C23 C24 C27 F3A -23.4(5) . . . . ?
C25 C24 C27 F3A 155.9(4) . . . . ?
C23 C24 C25 C26 0.7(5) . . . . ?
C27 C24 C25 C26 -178.6(3) . . . . ?
C24 C25 C26 C21 -0.1(5) . . . . ?
C22 C21 C26 C25 -0.3(4) . . . . ?
C14 C21 C26 C25 174.9(3) . . . . ?
