#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/88/2208890.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2208890
loop_
_publ_author_name
'Teng, Ming-Yu'
'Mao, Xin-Biao'
'Song, Qing-Bao'
'Tiekink, Edward R. T.'
_publ_section_title
;
 (E)-3-Ferrocenyl-1-(4-tolylphenyl)prop-2-en-1-one
;
_journal_coeditor_code           HB2028
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m968
_journal_page_last               m970
_journal_paper_doi               10.1107/S1600536806011767
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Fe (C5 H5) (C21 H17 O)]'
_chemical_formula_moiety         'C26 H22 Fe O'
_chemical_formula_sum            'C26 H22 Fe O'
_chemical_formula_weight         406.29
_chemical_name_systematic
;
(E)-3-Ferroceneyl-1-(4-tolylphenyl)prop-2-en-1-one
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 102.207(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.140(3)
_cell_length_b                   7.518(2)
_cell_length_c                   24.123(6)
_cell_measurement_reflns_used    16684
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     1974.6(9)
_computing_cell_refinement       CrystalStructure
_computing_data_collection       'CrystalStructure (Rigaku/MSC, 2004)'
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'PATTY in DIRDIF92 (Beurskens et al.,  1992)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_av_sigmaI/netI    0.016
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            19618
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.2
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.33
_refine_ls_abs_structure_details 'Flack (1983), 4106 Friedel pairs'
_refine_ls_abs_structure_Flack   0.212(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         8973
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.09
_refine_ls_R_factor_all          0.050
_refine_ls_R_factor_gt           0.041
_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)+(0.0357P)²+1.3096P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.098
_refine_ls_wR_factor_ref         0.101
_reflns_number_gt                7893
_reflns_number_total             8973
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb2028.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2208890
_cod_database_fobs_code          2208890
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Fe Fe1 1.06235(4) -0.00132(5) 0.395945(18) 0.04247(12) Uani d . 1
Fe Fe1A 0.44057(4) 1.02364(5) 0.605087(18) 0.04332(12) Uani d . 1
O O1 0.7659(2) 0.2789(5) 0.21394(12) 0.0862(11) Uani d . 1
O O1A 0.7182(2) 0.6292(5) 0.77947(11) 0.0886(11) Uani d . 1
C C1 1.0775(3) 0.2138(5) 0.34666(14) 0.0451(7) Uani d . 1
C C1A 0.4233(3) 0.7975(5) 0.64896(14) 0.0462(7) Uani d . 1
C C2 1.1782(3) 0.0964(5) 0.34795(14) 0.0485(8) Uani d . 1
H H2 1.1989 0.0420 0.3166 0.058 Uiso calc R 1
C C2A 0.3248(3) 0.9177(5) 0.65150(14) 0.0476(8) Uani d . 1
H H2A 0.3065 0.9651 0.6844 0.057 Uiso calc R 1
C C3 1.2417(3) 0.0765(5) 0.40512(14) 0.0520(9) Uani d . 1
H H3 1.3104 0.0056 0.4178 0.062 Uiso calc R 1
C C3A 0.2601(3) 0.9519(5) 0.59545(15) 0.0533(9) Uani d . 1
H H3A 0.1917 1.0250 0.5851 0.064 Uiso calc R 1
C C4 1.1820(3) 0.1838(5) 0.43963(16) 0.0550(9) Uani d . 1
H H4 1.2057 0.1979 0.4787 0.066 Uiso calc R 1
C C4A 0.3173(4) 0.8560(5) 0.55783(15) 0.0546(9) Uani d . 1
H H4A 0.2936 0.8569 0.5185 0.066 Uiso calc R 1
C C5 1.0807(4) 0.2648(5) 0.40393(18) 0.0533(10) Uani d . 1
H H5 1.0246 0.3397 0.4158 0.064 Uiso calc R 1
C C5A 0.4164(4) 0.7588(5) 0.58990(18) 0.0511(10) Uani d . 1
H H5A 0.4682 0.6829 0.5754 0.061 Uiso calc R 1
C C6 1.0023(7) -0.2456(8) 0.3666(3) 0.104(2) Uani d . 1
H H6 1.0252 -0.3070 0.3370 0.125 Uiso calc R 1
C C6A 0.6144(5) 1.1146(10) 0.6295(3) 0.108(2) Uani d . 1
H H6A 0.6792 1.0538 0.6522 0.130 Uiso calc R 1
C C7A 0.5365(10) 1.2232(12) 0.6488(3) 0.136(4) Uani d . 1
H H7A 0.5363 1.2501 0.6864 0.164 Uiso calc R 1
C C7 0.9040(6) -0.1263(10) 0.3615(3) 0.117(3) Uani d . 1
H H7 0.8501 -0.0913 0.3284 0.140 Uiso calc R 1
C C8 0.9041(5) -0.0699(8) 0.4183(4) 0.108(2) Uani d . 1
H H8 0.8500 0.0097 0.4296 0.129 Uiso calc R 1
C C8A 0.4548(7) 1.2883(7) 0.5997(5) 0.129(4) Uani d . 1
H H8A 0.3902 1.3673 0.5989 0.155 Uiso calc R 1
C C9 0.9994(5) -0.1563(9) 0.4523(2) 0.0929(18) Uani d . 1
H H9 1.0203 -0.1461 0.4916 0.111 Uiso calc R 1
C C9A 0.4892(5) 1.2125(9) 0.5539(2) 0.0971(19) Uani d . 1
H H9A 0.4525 1.2311 0.5160 0.116 Uiso calc R 1
C C10A 0.5853(6) 1.1068(9) 0.5735(3) 0.103(2) Uani d . 1
H H10A 0.6257 1.0380 0.5511 0.124 Uiso calc R 1
C C10 1.0580(6) -0.2562(7) 0.4218(3) 0.0864(17) Uani d . 1
H H10 1.1274 -0.3240 0.4363 0.104 Uiso calc R 1
C C11 0.9779(3) 0.2538(5) 0.29865(16) 0.0515(9) Uani d . 1
H H11 0.9074 0.3042 0.3069 0.062 Uiso calc R 1
C C11A 0.5188(3) 0.7371(5) 0.69531(15) 0.0504(8) Uani d . 1
H H11A 0.5864 0.6827 0.6856 0.060 Uiso calc R 1
C C12 0.9777(3) 0.2257(5) 0.24441(15) 0.0517(8) Uani d . 1
H H12 1.0494 0.1896 0.2338 0.062 Uiso calc R 1
C C12A 0.5204(3) 0.7509(5) 0.75025(15) 0.0496(8) Uani d . 1
H H12A 0.4523 0.7972 0.7619 0.059 Uiso calc R 1
C C13 0.8645(3) 0.2513(5) 0.20092(15) 0.0552(9) Uani d . 1
C C13A 0.6292(3) 0.6935(5) 0.79362(14) 0.0520(8) Uani d . 1
C C14 0.8711(3) 0.2403(4) 0.14001(14) 0.0468(8) Uani d . 1
C C14A 0.6265(3) 0.7134(4) 0.85472(13) 0.0424(7) Uani d . 1
C C15 0.9739(3) 0.2942(5) 0.12066(14) 0.0486(7) Uani d . 1
H H15 1.0434 0.3323 0.1465 0.058 Uiso calc R 1
C C15A 0.5355(3) 0.8056(4) 0.87422(13) 0.0443(6) Uani d . 1
H H15A 0.4725 0.8602 0.8484 0.053 Uiso calc R 1
C C16 0.9745(3) 0.2921(4) 0.06372(14) 0.0468(7) Uani d . 1
H H16 1.0438 0.3321 0.0517 0.056 Uiso calc R 1
C C16A 0.5376(2) 0.8172(4) 0.93163(12) 0.0428(6) Uani d . 1
H H16A 0.4769 0.8825 0.9436 0.051 Uiso calc R 1
C C17 0.8739(3) 0.2316(4) 0.02352(14) 0.0395(6) Uani d . 1
C C17A 0.6289(3) 0.7331(4) 0.97234(13) 0.0366(6) Uani d . 1
C C18 0.7726(2) 0.1726(4) 0.04375(13) 0.0476(7) Uani d . 1
H H18 0.7049 0.1276 0.0183 0.057 Uiso calc R 1
C C18A 0.7203(2) 0.6422(4) 0.95163(12) 0.0436(6) Uani d . 1
H H18A 0.7833 0.5865 0.9772 0.052 Uiso calc R 1
C C19 0.7703(2) 0.1793(4) 0.10027(13) 0.0508(7) Uani d . 1
H H19 0.7002 0.1425 0.1123 0.061 Uiso calc R 1
C C19A 0.7194(2) 0.6333(4) 0.89465(12) 0.0460(6) Uani d . 1
H H19A 0.7820 0.5726 0.8825 0.055 Uiso calc R 1
C C20 0.8761(3) 0.2271(4) -0.03837(14) 0.0391(6) Uani d . 1
C C20A 0.6288(3) 0.7390(4) 1.03361(13) 0.0378(6) Uani d . 1
C C21 0.9679(3) 0.3101(5) -0.05944(14) 0.0489(7) Uani d . 1
H H21 1.0309 0.3678 -0.0345 0.059 Uiso calc R 1
C C21A 0.5312(3) 0.8141(5) 1.05361(14) 0.0497(7) Uani d . 1
H H21A 0.4650 0.8613 1.0278 0.060 Uiso calc R 1
C C22 0.9683(3) 0.3093(5) -0.11658(15) 0.0565(8) Uani d . 1
H H22 1.0310 0.3678 -0.1292 0.068 Uiso calc R 1
C C22A 0.5309(3) 0.8198(5) 1.11078(14) 0.0563(8) Uani d . 1
H H22A 0.4641 0.8698 1.1226 0.068 Uiso calc R 1
C C23 0.8780(4) 0.2238(5) -0.15539(17) 0.0556(9) Uani d . 1
C C23A 0.6272(4) 0.7532(5) 1.15068(16) 0.0550(9) Uani d . 1
C C24 0.7859(3) 0.1410(5) -0.13471(15) 0.0601(8) Uani d . 1
H H24 0.7231 0.0834 -0.1599 0.072 Uiso calc R 1
C C24A 0.7234(3) 0.6768(5) 1.13134(14) 0.0605(8) Uani d . 1
H H24A 0.7895 0.6300 1.1574 0.073 Uiso calc R 1
C C25 0.7848(3) 0.1415(4) -0.07794(13) 0.0529(7) Uani d . 1
H H25 0.7217 0.0834 -0.0655 0.063 Uiso calc R 1
C C25A 0.7237(3) 0.6684(4) 1.07439(13) 0.0505(7) Uani d . 1
H H25A 0.7893 0.6138 1.0629 0.061 Uiso calc R 1
C C26 0.8795(5) 0.2216(8) -0.21824(18) 0.0810(13) Uani d . 1
H H26A 0.8210 0.1359 -0.2372 0.121 Uiso calc R 1
H H26B 0.9601 0.1901 -0.2232 0.121 Uiso calc R 1
H H26C 0.8582 0.3374 -0.2341 0.121 Uiso calc R 1
C C26A 0.6286(6) 0.7651(8) 1.2135(2) 0.0912(16) Uani d . 1
H H26D 0.6219 0.8874 1.2239 0.137 Uiso calc R 1
H H26E 0.7042 0.7165 1.2347 0.137 Uiso calc R 1
H H26F 0.5607 0.6990 1.2217 0.137 Uiso calc R 1
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'
O O 0.0106 0.0060 '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_publ_flag
C8 Fe1 C1 123.0(2) ?
C8 Fe1 C7 41.7(3) ?
C1 Fe1 C7 107.64(18) ?
C8 Fe1 C6 67.6(3) ?
C1 Fe1 C6 125.3(2) ?
C7 Fe1 C6 40.5(3) ?
C8 Fe1 C5 107.7(2) ?
C1 Fe1 C5 41.24(15) ?
C7 Fe1 C5 124.3(3) ?
C6 Fe1 C5 161.9(3) ?
C8 Fe1 C4 123.0(2) ?
C1 Fe1 C4 68.71(15) ?
C7 Fe1 C4 160.4(3) ?
C6 Fe1 C4 157.0(3) ?
C5 Fe1 C4 40.37(17) ?
C8 Fe1 C3 158.7(3) ?
C1 Fe1 C3 68.71(14) ?
C7 Fe1 C3 157.8(3) ?
C6 Fe1 C3 122.6(3) ?
C5 Fe1 C3 68.26(17) ?
C4 Fe1 C3 40.50(15) ?
C8 Fe1 C9 39.4(2) ?
C1 Fe1 C9 158.8(2) ?
C7 Fe1 C9 67.1(2) ?
C6 Fe1 C9 65.0(2) ?
C5 Fe1 C9 123.3(2) ?
C4 Fe1 C9 108.92(19) ?
C3 Fe1 C9 124.1(2) ?
C8 Fe1 C2 159.4(3) ?
C1 Fe1 C2 40.82(14) ?
C7 Fe1 C2 122.4(2) ?
C6 Fe1 C2 109.2(2) ?
C5 Fe1 C2 68.54(16) ?
C4 Fe1 C2 68.19(15) ?
C3 Fe1 C2 40.57(13) ?
C9 Fe1 C2 159.5(2) ?
C8 Fe1 C10 66.1(3) ?
C1 Fe1 C10 161.0(2) ?
C7 Fe1 C10 67.0(2) ?
C6 Fe1 C10 38.9(3) ?
C5 Fe1 C10 157.0(2) ?
C4 Fe1 C10 122.6(2) ?
C3 Fe1 C10 108.9(2) ?
C9 Fe1 C10 38.0(2) ?
C2 Fe1 C10 125.2(2) ?
C8A Fe1A C9A 39.7(3) ?
C8A Fe1A C7A 41.4(3) ?
C9A Fe1A C7A 67.4(3) ?
C8A Fe1A C3A 110.1(2) ?
C9A Fe1A C3A 119.8(2) ?
C7A Fe1A C3A 131.1(3) ?
C8A Fe1A C5A 166.2(3) ?
C9A Fe1A C5A 128.2(3) ?
C7A Fe1A C5A 149.6(4) ?
C3A Fe1A C5A 68.38(17) ?
C8A Fe1A C2A 119.4(2) ?
C9A Fe1A C2A 152.7(2) ?
C7A Fe1A C2A 109.4(2) ?
C3A Fe1A C2A 40.50(14) ?
C5A Fe1A C2A 68.98(16) ?
C8A Fe1A C1A 151.9(3) ?
C9A Fe1A C1A 165.6(3) ?
C7A Fe1A C1A 116.8(3) ?
C3A Fe1A C1A 68.88(15) ?
C5A Fe1A C1A 41.50(15) ?
C2A Fe1A C1A 41.19(14) ?
C8A Fe1A C4A 129.4(3) ?
C9A Fe1A C4A 109.2(2) ?
C7A Fe1A C4A 169.1(4) ?
C3A Fe1A C4A 40.54(15) ?
C5A Fe1A C4A 40.67(17) ?
C2A Fe1A C4A 68.56(15) ?
C1A Fe1A C4A 69.24(15) ?
C8A Fe1A C10A 65.7(3) ?
C9A Fe1A C10A 38.5(2) ?
C7A Fe1A C10A 65.7(3) ?
C3A Fe1A C10A 151.8(2) ?
C5A Fe1A C10A 108.7(2) ?
C2A Fe1A C10A 167.0(3) ?
C1A Fe1A C10A 128.7(3) ?
C4A Fe1A C10A 118.7(2) ?
C8A Fe1A C6A 66.3(3) ?
C9A Fe1A C6A 65.0(2) ?
C7A Fe1A C6A 39.0(3) ?
C3A Fe1A C6A 168.6(3) ?
C5A Fe1A C6A 117.8(3) ?
C2A Fe1A C6A 130.6(2) ?
C1A Fe1A C6A 108.8(2) ?
C4A Fe1A C6A 150.2(3) ?
C10A Fe1A C6A 38.1(2) ?
C2 C1 C11 127.6(3) y
C1 C11 C12 126.5(4) y
C11 C12 C13 120.4(3) y
O1 C13 C12 121.3(3) y
O1 C13 C14 119.8(3) y
C12 C13 C14 118.9(3) y
C2a C1a C11a 127.6(3) y
C1a C11a C12a 127.0(3) y
C11a C12a C13a 121.2(3) y
O1a C13a C12a 120.6(3) y
O1a C13a C14a 120.4(3) y
C12a C13a C14a 118.9(3) y
C2 C1 C5 106.7(3) ?
C11 C1 C5 125.0(4) ?
C2 C1 Fe1 69.9(2) ?
C11 C1 Fe1 119.1(3) ?
C5 C1 Fe1 68.7(2) ?
C5A C1A C11A 125.4(4) ?
C5A C1A C2A 106.8(3) ?
C5A C1A Fe1A 69.2(2) ?
C11A C1A Fe1A 122.1(3) ?
C2A C1A Fe1A 69.7(2) ?
C1 C2 C3 108.4(3) ?
C1 C2 Fe1 69.26(18) ?
C3 C2 Fe1 69.89(19) ?
C1 C2 H2 125.8 ?
C3 C2 H2 125.8 ?
Fe1 C2 H2 126.6 ?
C3A C2A C1A 108.2(3) ?
C3A C2A Fe1A 70.0(2) ?
C1A C2A Fe1A 69.13(19) ?
C3A C2A H2A 125.9 ?
C1A C2A H2A 125.9 ?
Fe1A C2A H2A 126.6 ?
C4 C3 C2 108.1(3) ?
C4 C3 Fe1 70.1(2) ?
C2 C3 Fe1 69.55(19) ?
C4 C3 H3 125.9 ?
C2 C3 H3 125.9 ?
Fe1 C3 H3 126.0 ?
C2A C3A C4A 108.3(3) ?
C2A C3A Fe1A 69.52(19) ?
C4A C3A Fe1A 69.0(2) ?
C2A C3A H3A 125.8 ?
C4A C3A H3A 125.8 ?
Fe1A C3A H3A 127.2 ?
C5 C4 C3 107.6(3) ?
C5 C4 Fe1 68.3(2) ?
C3 C4 Fe1 69.4(2) ?
C5 C4 H4 126.2 ?
C3 C4 H4 126.2 ?
Fe1 C4 H4 127.6 ?
C5A C4A C3A 108.6(3) ?
C5A C4A Fe1A 69.8(2) ?
C3A C4A Fe1A 70.4(2) ?
C5A C4A H4A 125.7 ?
C3A C4A H4A 125.7 ?
Fe1A C4A H4A 125.6 ?
C4 C5 C1 109.2(4) ?
C4 C5 Fe1 71.4(2) ?
C1 C5 Fe1 70.1(2) ?
C4 C5 H5 125.4 ?
C1 C5 H5 125.4 ?
Fe1 C5 H5 124.7 ?
C1A C5A C4A 108.0(3) ?
C1A C5A Fe1A 69.3(2) ?
C4A C5A Fe1A 69.5(2) ?
C1A C5A H5A 126.0 ?
C4A C5A H5A 126.0 ?
Fe1A C5A H5A 126.8 ?
C7 C6 C10 108.2(6) ?
C7 C6 Fe1 69.2(3) ?
C10 C6 Fe1 70.1(3) ?
C7 C6 H6 125.9 ?
C10 C6 H6 125.9 ?
Fe1 C6 H6 126.3 ?
C10A C6A C7A 110.2(7) ?
C10A C6A Fe1A 71.0(3) ?
C7A C6A Fe1A 70.0(3) ?
C10A C6A H6A 124.9 ?
C7A C6A H6A 124.9 ?
Fe1A C6A H6A 125.7 ?
C6A C7A C8A 105.5(5) ?
C6A C7A Fe1A 71.0(3) ?
C8A C7A Fe1A 69.1(3) ?
C6A C7A H7A 127.2 ?
C8A C7A H7A 127.2 ?
Fe1A C7A H7A 124.3 ?
C6 C7 C8 105.2(5) ?
C6 C7 Fe1 70.3(3) ?
C8 C7 Fe1 69.2(3) ?
C6 C7 H7 127.4 ?
C8 C7 H7 127.4 ?
Fe1 C7 H7 124.8 ?
C9 C8 C7 106.1(5) ?
C9 C8 Fe1 70.6(3) ?
C7 C8 Fe1 69.2(3) ?
C9 C8 H8 126.9 ?
C7 C8 H8 126.9 ?
Fe1 C8 H8 124.8 ?
C9A C8A C7A 106.9(6) ?
C9A C8A Fe1A 71.2(3) ?
C7A C8A Fe1A 69.5(4) ?
C9A C8A H8A 126.6 ?
C7A C8A H8A 126.6 ?
Fe1A C8A H8A 124.4 ?
C8 C9 C10 110.6(5) ?
C8 C9 Fe1 70.0(3) ?
C10 C9 Fe1 70.8(3) ?
C8 C9 H9 124.7 ?
C10 C9 H9 124.7 ?
Fe1 C9 H9 126.1 ?
C8A C9A C10A 107.6(6) ?
C8A C9A Fe1A 69.1(3) ?
C10A C9A Fe1A 70.5(3) ?
C8A C9A H9A 126.2 ?
C10A C9A H9A 126.2 ?
Fe1A C9A H9A 125.8 ?
C6A C10A C9A 109.9(6) ?
C6A C10A Fe1A 70.8(3) ?
C9A C10A Fe1A 71.0(3) ?
C6A C10A H10A 125.1 ?
C9A C10A H10A 125.1 ?
Fe1A C10A H10A 124.7 ?
C6 C10 C9 109.9(6) ?
C6 C10 Fe1 71.0(3) ?
C9 C10 Fe1 71.2(3) ?
C6 C10 H10 125.1 ?
C9 C10 H10 125.1 ?
Fe1 C10 H10 124.3 ?
C12 C11 H11 116.7 ?
C1 C11 H11 116.7 ?
C12A C11A H11A 116.5 ?
C1A C11A H11A 116.5 ?
C13 C12 H12 119.8 ?
C11 C12 H12 119.8 ?
C11A C12A H12A 119.4 ?
C13A C12A H12A 119.4 ?
C15 C14 C19 117.9(3) ?
C15 C14 C13 122.2(3) ?
C19 C14 C13 119.8(3) ?
C19A C14A C15A 118.0(3) ?
C19A C14A C13A 118.3(3) ?
C15A C14A C13A 123.7(3) ?
C16 C15 C14 120.8(3) ?
C16 C15 H15 119.6 ?
C14 C15 H15 119.6 ?
C14A C15A C16A 120.8(3) ?
C14A C15A H15A 119.6 ?
C16A C15A H15A 119.6 ?
C15 C16 C17 121.7(3) ?
C15 C16 H16 119.1 ?
C17 C16 H16 119.1 ?
C17A C16A C15A 121.8(3) ?
C17A C16A H16A 119.1 ?
C15A C16A H16A 119.1 ?
C16 C17 C18 116.8(3) ?
C16 C17 C20 121.4(3) ?
C18 C17 C20 121.8(3) ?
C16A C17A C18A 116.3(3) ?
C16A C17A C20A 122.1(3) ?
C18A C17A C20A 121.6(3) ?
C19 C18 C17 121.6(3) ?
C19 C18 H18 119.2 ?
C17 C18 H18 119.2 ?
C19A C18A C17A 121.9(2) ?
C19A C18A H18A 119.1 ?
C17A C18A H18A 119.1 ?
C18 C19 C14 121.0(3) ?
C18 C19 H19 119.5 ?
C14 C19 H19 119.5 ?
C14A C19A C18A 121.2(3) ?
C14A C19A H19A 119.4 ?
C18A C19A H19A 119.4 ?
C25 C20 C21 116.4(3) ?
C25 C20 C17 121.9(3) ?
C21 C20 C17 121.6(3) ?
C21A C20A C25A 116.1(3) ?
C21A C20A C17A 121.5(3) ?
C25A C20A C17A 122.4(3) ?
C20 C21 C22 121.6(3) ?
C20 C21 H21 119.2 ?
C22 C21 H21 119.2 ?
C20A C21A C22A 121.6(3) ?
C20A C21A H21A 119.2 ?
C22A C21A H21A 119.2 ?
C21 C22 C23 121.6(3) ?
C21 C22 H22 119.2 ?
C23 C22 H22 119.2 ?
C23A C22A C21A 121.4(3) ?
C23A C22A H22A 119.3 ?
C21A C22A H22A 119.3 ?
C24 C23 C22 117.1(3) ?
C24 C23 C26 121.4(4) ?
C22 C23 C26 121.5(4) ?
C22A C23A C24A 117.5(3) ?
C22A C23A C26A 121.4(4) ?
C24A C23A C26A 121.2(4) ?
C23 C24 C25 121.5(3) ?
C23 C24 H24 119.2 ?
C25 C24 H24 119.2 ?
C25A C24A C23A 121.5(3) ?
C25A C24A H24A 119.3 ?
C23A C24A H24A 119.3 ?
C20 C25 C24 121.7(3) ?
C20 C25 H25 119.1 ?
C24 C25 H25 119.1 ?
C24A C25A C20A 121.9(3) ?
C24A C25A H25A 119.1 ?
C20A C25A H25A 119.1 ?
C23 C26 H26A 109.5 ?
C23 C26 H26B 109.5 ?
H26A C26 H26B 109.5 ?
C23 C26 H26C 109.5 ?
H26A C26 H26C 109.5 ?
H26B C26 H26C 109.5 ?
C23A C26A H26D 109.5 ?
C23A C26A H26E 109.5 ?
H26D C26A H26E 109.5 ?
C23A C26A H26F 109.5 ?
H26D C26A H26F 109.5 ?
H26E C26A H26F 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C13 O1 1.222(4) n
C1 C11 1.456(5) n
C11 C12 1.325(5) n
C12 C13 1.472(5) n
C13a O1a 1.215(4) n
C1a C11a 1.444(5) n
C11a C12a 1.326(5) n
C12a C13a 1.488(5) n
Fe1 C8 2.016(4) ?
Fe1 C1 2.035(3) ?
Fe1 C7 2.017(5) ?
Fe1 C6 2.030(5) ?
Fe1 C5 2.016(4) ?
Fe1 C4 2.057(4) ?
Fe1 C3 2.048(3) ?
Fe1 C9 2.025(5) ?
Fe1 C2 2.044(3) ?
Fe1 C10 2.019(5) ?
Fe1A C8A 2.002(6) ?
Fe1A C9A 2.029(5) ?
Fe1A C7A 2.007(5) ?
Fe1A C3A 2.046(4) ?
Fe1A C5A 2.032(4) ?
Fe1A C2A 2.040(3) ?
Fe1A C1A 2.033(4) ?
Fe1A C4A 2.028(4) ?
Fe1A C10A 2.022(5) ?
Fe1A C6A 2.020(5) ?
C1 C2 1.423(5) ?
C1 C5 1.427(5) ?
C1A C5A 1.440(5) ?
C1A C2A 1.433(5) ?
C2 C3 1.419(5) ?
C2 H2 0.9300 ?
C2A C3A 1.415(5) ?
C2A H2A 0.9300 ?
C3 C4 1.421(5) ?
C3 H3 0.9300 ?
C3A C4A 1.412(5) ?
C3A H3A 0.9300 ?
C4 C5 1.406(6) ?
C4 H4 0.9300 ?
C4A C5A 1.411(6) ?
C4A H4A 0.9300 ?
C5 H5 0.9300 ?
C5A H5A 0.9300 ?
C6 C7 1.401(9) ?
C6 C10 1.348(9) ?
C6 H6 0.9300 ?
C6A C10A 1.321(8) ?
C6A C7A 1.344(10) ?
C6A H6A 0.9300 ?
C7A C8A 1.419(11) ?
C7A H7A 0.9300 ?
C7 C8 1.434(9) ?
C7 H7 0.9300 ?
C8 C9 1.361(8) ?
C8 H8 0.9300 ?
C8A C9A 1.369(10) ?
C8A H8A 0.9300 ?
C9 C10 1.316(8) ?
C9 H9 0.9300 ?
C9A C10A 1.337(8) ?
C9A H9A 0.9300 ?
C10A H10A 0.9300 ?
C10 H10 0.9300 ?
C11 H11 0.9300 ?
C11A H11A 0.9300 ?
C12 H12 0.9300 ?
C12A H12A 0.9300 ?
C13 C14 1.489(5) ?
C13A C14A 1.488(5) ?
C14 C15 1.386(4) ?
C14 C19 1.391(5) ?
C14A C19A 1.393(4) ?
C14A C15A 1.390(4) ?
C15 C16 1.375(5) ?
C15 H15 0.9300 ?
C15A C16A 1.383(4) ?
C15A H15A 0.9300 ?
C16 C17 1.394(4) ?
C16 H16 0.9300 ?
C16A C17A 1.406(4) ?
C16A H16A 0.9300 ?
C17 C18 1.393(4) ?
C17 C20 1.499(5) ?
C17A C18A 1.403(4) ?
C17A C20A 1.479(4) ?
C18 C19 1.370(4) ?
C18 H18 0.9300 ?
C18A C19A 1.374(4) ?
C18A H18A 0.9300 ?
C19 H19 0.9300 ?
C19A H19A 0.9300 ?
C20 C25 1.396(4) ?
C20 C21 1.383(4) ?
C20A C21A 1.398(4) ?
C20A C25A 1.388(4) ?
C21 C22 1.380(5) ?
C21 H21 0.9300 ?
C21A C22A 1.380(5) ?
C21A H21A 0.9300 ?
C22 C23 1.380(5) ?
C22 H22 0.9300 ?
C22A C23A 1.375(5) ?
C22A H22A 0.9300 ?
C23 C24 1.381(5) ?
C23 C26 1.520(6) ?
C23A C24A 1.381(5) ?
C23A C26A 1.514(6) ?
C24 C25 1.372(5) ?
C24 H24 0.9300 ?
C24A C25A 1.376(4) ?
C24A H24A 0.9300 ?
C25 H25 0.9300 ?
C25A H25A 0.9300 ?
C26 H26A 0.9600 ?
C26 H26B 0.9600 ?
C26 H26C 0.9600 ?
C26A H26D 0.9600 ?
C26A H26E 0.9600 ?
C26A H26F 0.9600 ?
