#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006953.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_2006953
loop_
_publ_author_name
'Kempmann, C.'
'Grosser, R.'
'Sch\"urmann, M.'
'Preut, H.'
'Eilbracht, P.'
_publ_section_title
;
 (3a<i>S</i>,4<i>S</i>)-(+)-[\m-1(<i>O</i>,4,5,\a-\h):2(1,2,3,3a,7a-\h)-5-benzylidene-6,7-dihydro-4(5<i>H</i>)-indenone]tricarbonyl-1\k^3^<i>C</i>-[2(\h^5^)-cyclopentadienyl]diiron
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9700033
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'Fe2 (C5 H5) (C16 H13 O) (C O)3]'
_chemical_formula_moiety         'C24 H18 Fe2 O4'
_chemical_formula_sum            'C24 H18 Fe2 O4'
_chemical_formula_weight         482.08
_chemical_melting_point          395
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4530(10)
_cell_length_b                   13.7890(10)
_cell_length_c                   20.497(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      15.63
_cell_measurement_theta_min      11.34
_cell_volume                     2106.5(4)
_computing_cell_refinement       'Nonius  MACH3 Argus'
_computing_data_collection       'Nonius  MACH3 Argus'
_computing_data_reduction        'CORINC (Dr\"ager & Gattow, 1971)'
_computing_publication_material
;
'SHELXL-93 (Sheldrick, 1993), PARST95 (Nardelli, 1995)'
;
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measurement_device       'Nonius Mach3'
_diffrn_measurement_method       \w--2\q
_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  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3565
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.48
_diffrn_standards_decay_%        '< 1'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.405
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   'psi-scan (CORINC; Dr\"ager & Gattow, 1971)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_meas      'not determined'
_exptl_crystal_description       plate
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.338
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_coef       0.0167(8)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.041
_refine_ls_goodness_of_fit_obs   1.062
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         3357
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_restrained_S_obs      1.062
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_obs          0.0297
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w=1/[\s^2^(Fo^2^)+(0.0371P)^2^+0.4033P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.0734
_refine_ls_wR_factor_obs         0.0675
_reflns_number_observed          2787
_reflns_number_total             3357
_reflns_observed_criterion       >2sigma(I)
_[local]_cod_data_source_file    qa0027.cif
_[local]_cod_data_source_block   m105
_cod_database_code               2006953
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Fe1 0.0429(3) 0.0712(3) 0.0397(2) -0.0121(3) 0.0002(2) 0.0138(2)
Fe2 0.0397(2) 0.0319(2) 0.0422(2) -0.0007(2) 0.0104(2) 0.0016(2)
O1 0.0537(13) 0.0274(9) 0.0475(11) -0.0003(10) 0.0058(10) -0.0004(8)
O2 0.0422(15) 0.110(2) 0.089(2) 0.009(2) 0.005(2) 0.027(2)
O3 0.146(3) 0.110(3) 0.047(2) -0.026(3) 0.021(2) -0.005(2)
O4 0.090(2) 0.0444(14) 0.112(2) -0.0220(15) 0.016(2) -0.0026(14)
C1 0.042(2) 0.048(2) 0.045(2) -0.004(2) 0.0010(14) 0.0026(14)
C2 0.0355(15) 0.0383(14) 0.0438(14) -0.0017(13) 0.0072(13) 0.0068(13)
C3 0.0351(15) 0.0296(12) 0.0435(14) -0.0049(12) 0.0084(13) 0.0041(11)
C4 0.0365(15) 0.0341(14) 0.0400(13) 0.0034(13) 0.0094(12) 0.0009(11)
C5 0.061(2) 0.042(2) 0.044(2) 0.015(2) 0.008(2) -0.0008(14)
C6 0.073(3) 0.043(2) 0.047(2) 0.002(2) -0.001(2) -0.009(2)
C7 0.047(2) 0.068(2) 0.054(2) -0.012(2) -0.015(2) 0.004(2)
C8 0.051(2) 0.073(3) 0.067(2) -0.003(2) -0.012(2) 0.022(2)
C9 0.049(2) 0.046(2) 0.062(2) 0.001(2) 0.000(2) 0.012(2)
C10 0.083(4) 0.127(5) 0.093(4) -0.054(4) 0.001(3) 0.040(4)
C11 0.083(4) 0.197(8) 0.091(4) -0.041(5) -0.005(4) 0.093(6)
C12 0.101(5) 0.226(9) 0.046(2) -0.055(7) 0.020(3) 0.017(5)
C13 0.062(3) 0.169(7) 0.080(4) -0.005(4) 0.034(3) 0.002(4)
C14 0.048(2) 0.163(6) 0.066(3) -0.031(3) 0.008(2) 0.024(4)
C15 0.040(2) 0.0305(13) 0.047(2) 0.0001(12) 0.0022(15) 0.0016(13)
C16 0.045(2) 0.0389(15) 0.041(2) 0.0042(14) 0.0081(14) 0.0039(13)
C17 0.048(2) 0.044(2) 0.042(2) -0.003(2) 0.005(2) 0.0046(13)
C18 0.051(2) 0.064(2) 0.046(2) 0.000(2) -0.003(2) 0.016(2)
C19 0.067(2) 0.057(2) 0.049(2) 0.020(2) 0.010(2) 0.020(2)
C20 0.089(3) 0.038(2) 0.059(2) 0.013(2) 0.003(2) 0.004(2)
C21 0.069(2) 0.042(2) 0.052(2) 0.004(2) -0.007(2) -0.0023(15)
C22 0.046(2) 0.055(2) 0.056(2) -0.004(2) 0.014(2) 0.011(2)
C23 0.069(2) 0.056(2) 0.049(2) -0.008(2) 0.013(2) -0.001(2)
C24 0.053(2) 0.043(2) 0.061(2) -0.007(2) 0.011(2) 0.006(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_type_symbol
Fe1 0.25630(7) 0.22634(4) 0.73836(2) 0.0513(2) Uani d 1 Fe
Fe2 0.07661(6) 0.10738(3) 0.96392(2) 0.03796(12) Uani d 1 Fe
O1 0.1761(3) 0.23879(14) 0.93761(10) 0.0429(5) Uani d 1 O
O2 -0.2751(4) 0.1692(3) 0.9137(2) 0.0804(9) Uani d 1 O
O3 0.0513(6) 0.1164(3) 1.10702(13) 0.1013(13) Uani d 1 O
O4 -0.0352(5) -0.0926(2) 0.9480(2) 0.0823(10) Uani d 1 O
C1 0.1211(4) 0.1147(2) 0.77939(15) 0.0449(7) Uani d 1 C
C2 0.1301(4) 0.1933(2) 0.82383(15) 0.0392(7) Uani d 1 C
C3 0.2036(4) 0.1794(2) 0.88894(14) 0.0361(6) Uani d 1 C
C4 0.2979(4) 0.0917(2) 0.90361(13) 0.0368(6) Uani d 1 C
C5 0.3340(6) 0.0210(3) 0.8489(2) 0.0492(8) Uani d 1 C
C6 0.1823(6) 0.0153(3) 0.7988(2) 0.0543(10) Uani d 1 C
C7 0.0294(5) 0.1484(3) 0.7229(2) 0.0561(9) Uani d 1 C
C8 -0.0155(6) 0.2474(3) 0.7322(2) 0.0637(11) Uani d 1 C
C9 0.0482(5) 0.2759(3) 0.7943(2) 0.0523(8) Uani d 1 C
C10 0.4447(9) 0.3325(6) 0.7326(3) 0.101(2) Uani d 1 C
C11 0.3691(10) 0.3133(8) 0.6700(3) 0.123(3) Uani d 1 C
C12 0.4026(10) 0.2169(9) 0.6559(3) 0.124(3) Uani d 1 C
C13 0.5010(8) 0.1758(7) 0.7076(3) 0.103(2) Uani d 1 C
C14 0.5231(6) 0.2487(6) 0.7539(3) 0.093(2) Uani d 1 C
C15 0.3585(4) 0.0853(2) 0.9696(2) 0.0394(7) Uani d 1 C
C16 0.4510(5) 0.0023(2) 1.00031(14) 0.0416(7) Uani d 1 C
C17 0.5844(5) 0.0224(2) 1.04605(15) 0.0447(7) Uani d 1 C
C18 0.6799(6) -0.0507(3) 1.0764(2) 0.0534(9) Uani d 1 C
C19 0.6450(6) -0.1466(3) 1.0617(2) 0.0576(10) Uani d 1 C
C20 0.5117(7) -0.1682(3) 1.0179(2) 0.0621(11) Uani d 1 C
C21 0.4167(6) -0.0958(2) 0.9874(2) 0.0546(9) Uani d 1 C
C22 -0.1432(5) 0.1453(3) 0.9347(2) 0.0525(8) Uani d 1 C
C23 0.0578(6) 0.1170(3) 1.0522(2) 0.0579(9) Uani d 1 C
C24 0.0086(5) -0.0140(2) 0.9561(2) 0.0522(8) Uani d 1 C
H5A 0.346(5) -0.041(3) 0.8647(17) 0.055(10) Uiso d 1 H
H5B 0.438(6) 0.047(3) 0.8271(19) 0.064(12) Uiso d 1 H
H6A 0.088(7) -0.016(3) 0.816(2) 0.067(13) Uiso d 1 H
H6B 0.203(5) -0.020(3) 0.7608(17) 0.047(9) Uiso d 1 H
H7 0.010(6) 0.114(3) 0.687(2) 0.066(12) Uiso d 1 H
H8 -0.070(5) 0.293(3) 0.6965(16) 0.051(9) Uiso d 1 H
H9 0.020(5) 0.335(3) 0.8148(17) 0.050(10) Uiso d 1 H
H10 0.424(8) 0.394(4) 0.755(3) 0.097(19) Uiso d 1 H
H11 0.316(8) 0.346(4) 0.640(3) 0.11(2) Uiso d 1 H
H12 0.376(9) 0.180(5) 0.623(3) 0.12(2) Uiso d 1 H
H13 0.531(11) 0.111(5) 0.716(4) 0.15(3) Uiso d 1 H
H14 0.577(7) 0.247(3) 0.798(2) 0.074(13) Uiso d 1 H
H15 0.392(5) 0.145(3) 0.9887(15) 0.043(9) Uiso d 1 H
H17 0.607(5) 0.082(3) 1.0575(17) 0.052(11) Uiso d 1 H
H18 0.767(5) -0.033(2) 1.1067(15) 0.046(9) Uiso d 1 H
H19 0.704(6) -0.196(3) 1.085(2) 0.073(13) Uiso d 1 H
H20 0.478(5) -0.230(3) 1.0035(16) 0.044(9) Uiso d 1 H
H21 0.337(5) -0.110(3) 0.9582(18) 0.054(11) Uiso d 1 H
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'
O O 0.0106 0.0060 '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_publ_flag
C12 Fe1 C1 124.7(3) ?
C12 Fe1 C11 40.0(3) ?
C1 Fe1 C11 160.8(3) ?
C12 Fe1 C7 106.6(3) ?
C1 Fe1 C7 41.11(14) ?
C11 Fe1 C7 123.5(2) ?
C12 Fe1 C10 67.9(3) ?
C1 Fe1 C10 156.4(2) ?
C11 Fe1 C10 41.1(3) ?
C7 Fe1 C10 161.6(2) ?
C12 Fe1 C14 67.2(3) ?
C1 Fe1 C14 122.4(2) ?
C11 Fe1 C14 67.3(3) ?
C7 Fe1 C14 156.7(3) ?
C10 Fe1 C14 39.2(3) ?
C12 Fe1 C2 162.8(4) ?
C1 Fe1 C2 40.83(12) ?
C11 Fe1 C2 156.5(3) ?
C7 Fe1 C2 68.38(15) ?
C10 Fe1 C2 122.0(2) ?
C14 Fe1 C2 110.5(2) ?
C12 Fe1 C9 154.3(3) ?
C1 Fe1 C9 69.14(15) ?
C11 Fe1 C9 120.3(3) ?
C7 Fe1 C9 68.5(2) ?
C10 Fe1 C9 108.4(3) ?
C14 Fe1 C9 127.0(2) ?
C2 Fe1 C9 40.91(12) ?
C12 Fe1 C8 119.5(3) ?
C1 Fe1 C8 68.98(15) ?
C11 Fe1 C8 106.5(2) ?
C7 Fe1 C8 40.7(2) ?
C10 Fe1 C8 125.3(3) ?
C14 Fe1 C8 162.3(3) ?
C2 Fe1 C8 68.22(14) ?
C9 Fe1 C8 40.4(2) ?
C12 Fe1 C13 40.5(3) ?
C1 Fe1 C13 108.2(3) ?
C11 Fe1 C13 67.6(3) ?
C7 Fe1 C13 120.8(3) ?
C10 Fe1 C13 67.2(3) ?
C14 Fe1 C13 39.8(3) ?
C2 Fe1 C13 126.7(2) ?
C9 Fe1 C13 163.6(2) ?
C8 Fe1 C13 155.1(2) ?
C24 Fe2 C23 98.0(2) y
C24 Fe2 C22 89.1(2) y
C23 Fe2 C22 103.7(2) y
C24 Fe2 O1 158.67(13) y
C23 Fe2 O1 103.12(13) y
C22 Fe2 O1 89.12(13) y
C24 Fe2 C3 121.59(15) y
C23 Fe2 C3 137.90(15) y
C22 Fe2 C3 91.67(14) y
O1 Fe2 C3 37.25(10) ?
C24 Fe2 C4 94.34(15) y
C23 Fe2 C4 131.4(2) y
C22 Fe2 C4 123.33(14) y
O1 Fe2 C4 69.15(10) ?
C3 Fe2 C4 40.51(11) ?
C24 Fe2 C15 98.83(15) y
C23 Fe2 C15 91.8(2) y
C22 Fe2 C15 161.44(14) y
O1 Fe2 C15 77.39(10) ?
C3 Fe2 C15 69.87(12) ?
C4 Fe2 C15 39.75(13) ?
C3 O1 Fe2 72.59(15) ?
C2 C1 C7 107.2(3) ?
C2 C1 C6 120.9(3) y
C7 C1 C6 131.4(3) ?
C2 C1 Fe1 70.2(2) ?
C7 C1 Fe1 69.7(2) ?
C6 C1 Fe1 130.9(3) ?
C1 C2 C9 108.5(3) ?
C1 C2 C3 120.5(3) y
C9 C2 C3 130.9(3) ?
C1 C2 Fe1 69.0(2) ?
C9 C2 Fe1 69.8(2) ?
C3 C2 Fe1 130.1(2) ?
O1 C3 C4 116.5(3) y
O1 C3 C2 124.0(3) y
C4 C3 C2 119.2(3) y
O1 C3 Fe2 70.16(15) ?
C4 C3 Fe2 70.2(2) ?
C2 C3 Fe2 125.1(2) ?
C15 C4 C3 114.0(2) y
C15 C4 C5 127.3(3) y
C3 C4 C5 118.5(3) y
C15 C4 Fe2 72.2(2) ?
C3 C4 Fe2 69.3(2) ?
C5 C4 Fe2 130.7(3) ?
C4 C5 C6 113.6(3) y
C4 C5 H5A 111.(2) ?
C6 C5 H5A 105.(2) ?
C4 C5 H5B 104.(2) ?
C6 C5 H5B 108.(2) ?
H5A C5 H5B 116.(4) ?
C1 C6 C5 110.9(3) y
C1 C6 H6A 108.(3) ?
C5 C6 H6A 110.(3) ?
C1 C6 H6B 108.(2) ?
C5 C6 H6B 118.(2) ?
H6A C6 H6B 102.(4) ?
C8 C7 C1 108.5(4) ?
C8 C7 Fe1 70.4(2) ?
C1 C7 Fe1 69.2(2) ?
C8 C7 H7 126.(3) ?
C1 C7 H7 126.(3) ?
Fe1 C7 H7 123.(3) ?
C9 C8 C7 108.1(3) ?
C9 C8 Fe1 69.7(2) ?
C7 C8 Fe1 68.8(2) ?
C9 C8 H8 126.2(19) ?
C7 C8 H8 125.2(18) ?
Fe1 C8 H8 121.(2) ?
C8 C9 C2 107.7(3) ?
C8 C9 Fe1 70.0(2) ?
C2 C9 Fe1 69.3(2) ?
C8 C9 H9 125.(2) ?
C2 C9 H9 127.(2) ?
Fe1 C9 H9 135.(2) ?
C14 C10 C11 107.4(7) ?
C14 C10 Fe1 70.6(3) ?
C11 C10 Fe1 69.3(3) ?
C14 C10 H10 130.(3) ?
C11 C10 H10 122.(4) ?
Fe1 C10 H10 119.(4) ?
C12 C11 C10 107.2(7) ?
C12 C11 Fe1 69.6(3) ?
C10 C11 Fe1 69.6(3) ?
C12 C11 H11 116.(4) ?
C10 C11 H11 137.(4) ?
Fe1 C11 H11 128.(4) ?
C11 C12 C13 108.9(7) ?
C11 C12 Fe1 70.4(4) ?
C13 C12 Fe1 71.1(3) ?
C11 C12 H12 133.(5) ?
C13 C12 H12 118.(5) ?
Fe1 C12 H12 125.(5) ?
C14 C13 C12 106.5(8) ?
C14 C13 Fe1 69.5(3) ?
C12 C13 Fe1 68.4(4) ?
C14 C13 H13 123.(5) ?
C12 C13 H13 130.(5) ?
Fe1 C13 H13 119.(5) ?
C10 C14 C13 110.0(6) ?
C10 C14 Fe1 70.1(3) ?
C13 C14 Fe1 70.6(3) ?
C10 C14 H14 119.(3) ?
C13 C14 H14 131.(3) ?
Fe1 C14 H14 122.(3) ?
C4 C15 C16 126.8(3) ?
C4 C15 Fe2 68.1(2) ?
C16 C15 Fe2 126.5(2) ?
C4 C15 H15 115.1(19) ?
C16 C15 H15 112.(2) ?
Fe2 C15 H15 99.(2) ?
C17 C16 C21 116.7(3) ?
C17 C16 C15 117.7(3) ?
C21 C16 C15 125.6(3) ?
C18 C17 C16 121.6(3) ?
C18 C17 H17 118.(3) ?
C16 C17 H17 121.(3) ?
C19 C18 C17 120.2(4) ?
C19 C18 H18 122.(2) ?
C17 C18 H18 118.(2) ?
C20 C19 C18 119.2(4) ?
C20 C19 H19 121.(3) ?
C18 C19 H19 120.(3) ?
C19 C20 C21 120.8(4) ?
C19 C20 H20 127.(2) ?
C21 C20 H20 112.(2) ?
C20 C21 C16 121.4(4) ?
C20 C21 H21 120.(3) ?
C16 C21 H21 119.(3) ?
O2 C22 Fe2 176.7(3) ?
O3 C23 Fe2 175.0(4) ?
O4 C24 Fe2 177.0(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 C12 2.017(6) y
Fe1 C1 2.023(3) y
Fe1 C11 2.027(5) y
Fe1 C7 2.029(4) y
Fe1 C10 2.031(5) y
Fe1 C14 2.038(5) y
Fe1 C2 2.040(3) y
Fe1 C9 2.046(4) y
Fe1 C8 2.050(4) y
Fe1 C13 2.052(6) y
Fe2 C24 1.756(3) y
Fe2 C23 1.820(3) y
Fe2 C22 1.821(4) y
Fe2 O1 2.031(2) y
Fe2 C3 2.060(3) y
Fe2 C4 2.072(3) y
Fe2 C15 2.126(3) y
O1 C3 1.307(3) y
O2 C22 1.122(5) ?
O3 C23 1.125(4) ?
O4 C24 1.143(4) ?
C1 C2 1.417(4) y
C1 C7 1.423(5) ?
C1 C6 1.497(5) y
C2 C9 1.428(5) y
C2 C3 1.455(4) y
C3 C4 1.431(4) y
C4 C15 1.428(5) y
C4 C5 1.511(4) y
C5 C6 1.529(6) y
C5 H5A 0.92(4) ?
C5 H5B 0.96(4) ?
C6 H6A 0.90(5) ?
C6 H6B 0.93(4) ?
C7 C8 1.419(6) ?
C7 H7 0.89(4) ?
C8 C9 1.413(5) ?
C8 H8 1.05(4) ?
C9 H9 0.94(4) ?
C10 C14 1.366(9) ?
C10 C11 1.426(9) ?
C10 H10 0.98(5) ?
C11 C12 1.383(12) ?
C11 H11 0.85(6) ?
C12 C13 1.408(10) ?
C12 H12 0.88(6) ?
C13 C14 1.393(9) ?
C13 H13 0.93(7) ?
C14 H14 0.99(5) ?
C15 C16 1.477(4) ?
C15 H15 0.94(3) ?
C16 C17 1.395(5) ?
C16 C21 1.401(5) ?
C17 C18 1.382(5) ?
C17 H17 0.87(3) ?
C18 C19 1.381(6) ?
C18 H18 0.93(4) ?
C19 C20 1.371(6) ?
C19 H19 0.94(4) ?
C20 C21 1.374(5) ?
C20 H20 0.94(4) ?
C21 H21 0.87(4) ?
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_publ_flag
C24 Fe2 O1 C3 -8.7(5) ?
C23 Fe2 O1 C3 162.2(2) ?
C22 Fe2 O1 C3 -93.9(2) ?
C3 Fe2 O1 C3 0.0000(10) ?
C4 Fe2 O1 C3 32.5(2) ?
C15 Fe2 O1 C3 73.2(2) ?
C12 Fe1 C1 C2 167.4(3) ?
C11 Fe1 C1 C2 -160.3(8) ?
C7 Fe1 C1 C2 -118.0(3) ?
C10 Fe1 C1 C2 51.1(7) ?
C14 Fe1 C1 C2 84.1(3) ?
C2 Fe1 C1 C2 0.0000(10) ?
C9 Fe1 C1 C2 -37.2(2) ?
C8 Fe1 C1 C2 -80.6(2) ?
C13 Fe1 C1 C2 125.6(3) ?
C12 Fe1 C1 C7 -74.7(4) ?
C11 Fe1 C1 C7 -42.3(9) ?
C7 Fe1 C1 C7 0.0 ?
C10 Fe1 C1 C7 169.1(7) ?
C14 Fe1 C1 C7 -157.9(3) ?
C2 Fe1 C1 C7 118.0(3) ?
C9 Fe1 C1 C7 80.7(3) ?
C8 Fe1 C1 C7 37.4(3) ?
C13 Fe1 C1 C7 -116.4(3) ?
C12 Fe1 C1 C6 53.1(4) ?
C11 Fe1 C1 C6 85.4(9) ?
C7 Fe1 C1 C6 127.7(4) ?
C10 Fe1 C1 C6 -63.1(8) ?
C14 Fe1 C1 C6 -30.1(4) ?
C2 Fe1 C1 C6 -114.3(4) ?
C9 Fe1 C1 C6 -151.5(3) ?
C8 Fe1 C1 C6 165.1(3) ?
C13 Fe1 C1 C6 11.3(4) ?
C7 C1 C2 C9 -1.4(4) ?
C6 C1 C2 C9 -174.7(3) ?
Fe1 C1 C2 C9 58.7(2) ?
C7 C1 C2 C3 174.9(3) ?
C6 C1 C2 C3 1.6(5) y
Fe1 C1 C2 C3 -125.0(3) ?
C7 C1 C2 Fe1 -60.1(2) ?
C6 C1 C2 Fe1 126.6(4) ?
Fe1 C1 C2 Fe1 0.0 ?
C12 Fe1 C2 C1 -37.4(8) ?
C1 Fe1 C2 C1 0.0000(10) ?
C11 Fe1 C2 C1 163.8(5) ?
C7 Fe1 C2 C1 38.7(2) ?
C10 Fe1 C2 C1 -158.5(3) ?
C14 Fe1 C2 C1 -116.3(3) ?
C9 Fe1 C2 C1 120.3(3) ?
C8 Fe1 C2 C1 82.6(2) ?
C13 Fe1 C2 C1 -74.4(4) ?
C12 Fe1 C2 C9 -157.7(8) ?
C1 Fe1 C2 C9 -120.3(3) ?
C11 Fe1 C2 C9 43.6(6) ?
C7 Fe1 C2 C9 -81.6(2) ?
C10 Fe1 C2 C9 81.3(3) ?
C14 Fe1 C2 C9 123.4(3) ?
C9 Fe1 C2 C9 0.000(3) ?
C8 Fe1 C2 C9 -37.6(2) ?
C13 Fe1 C2 C9 165.3(4) ?
C12 Fe1 C2 C3 75.3(9) ?
C1 Fe1 C2 C3 112.7(3) ?
C11 Fe1 C2 C3 -83.5(6) ?
C7 Fe1 C2 C3 151.4(3) ?
C10 Fe1 C2 C3 -45.8(4) ?
C14 Fe1 C2 C3 -3.6(4) ?
C9 Fe1 C2 C3 -127.0(4) ?
C8 Fe1 C2 C3 -164.7(3) ?
C13 Fe1 C2 C3 38.3(4) ?
Fe2 O1 C3 C4 -54.4(2) ?
Fe2 O1 C3 C2 119.6(3) ?
Fe2 O1 C3 Fe2 0.0 ?
C1 C2 C3 O1 -161.8(3) ?
C9 C2 C3 O1 13.5(5) ?
Fe1 C2 C3 O1 111.1(3) ?
C1 C2 C3 C4 12.0(4) y
C9 C2 C3 C4 -172.6(3) ?
Fe1 C2 C3 C4 -75.1(4) ?
C1 C2 C3 Fe2 -73.3(3) ?
C9 C2 C3 Fe2 102.0(4) ?
Fe1 C2 C3 Fe2 -160.5(2) ?
C24 Fe2 C3 O1 176.3(2) ?
C23 Fe2 C3 O1 -26.4(3) ?
C22 Fe2 C3 O1 86.4(2) ?
O1 Fe2 C3 O1 0.0000(10) ?
C4 Fe2 C3 O1 -129.3(3) ?
C15 Fe2 C3 O1 -95.6(2) ?
C24 Fe2 C3 C4 -54.4(2) ?
C23 Fe2 C3 C4 103.0(3) ?
C22 Fe2 C3 C4 -144.3(2) ?
O1 Fe2 C3 C4 129.3(3) ?
C4 Fe2 C3 C4 0.000(2) ?
C15 Fe2 C3 C4 33.7(2) ?
C24 Fe2 C3 C2 58.1(3) ?
C23 Fe2 C3 C2 -144.6(3) ?
C22 Fe2 C3 C2 -31.9(3) ?
O1 Fe2 C3 C2 -118.2(3) ?
C4 Fe2 C3 C2 112.4(3) ?
C15 Fe2 C3 C2 146.2(3) ?
O1 C3 C4 C15 -3.8(4) ?
C2 C3 C4 C15 -178.1(3) ?
Fe2 C3 C4 C15 -58.2(2) ?
O1 C3 C4 C5 -179.6(3) ?
C2 C3 C4 C5 6.1(4) y
Fe2 C3 C4 C5 126.0(3) ?
O1 C3 C4 Fe2 54.4(2) ?
C2 C3 C4 Fe2 -119.9(3) ?
Fe2 C3 C4 Fe2 0.000(2) ?
C24 Fe2 C4 C15 -98.6(2) ?
C23 Fe2 C4 C15 6.0(3) ?
C22 Fe2 C4 C15 169.6(2) ?
O1 Fe2 C4 C15 95.3(2) ?
C3 Fe2 C4 C15 125.4(2) ?
C15 Fe2 C4 C15 0.000(2) ?
C24 Fe2 C4 C3 136.0(2) ?
C23 Fe2 C4 C3 -119.4(2) ?
C22 Fe2 C4 C3 44.3(2) ?
O1 Fe2 C4 C3 -30.1(2) ?
C3 Fe2 C4 C3 0.000(2) ?
C15 Fe2 C4 C3 -125.4(2) ?
C24 Fe2 C4 C5 25.7(3) ?
C23 Fe2 C4 C5 130.3(3) ?
C22 Fe2 C4 C5 -66.1(3) ?
O1 Fe2 C4 C5 -140.4(3) ?
C3 Fe2 C4 C5 -110.4(3) ?
C15 Fe2 C4 C5 124.3(3) ?
C15 C4 C5 C6 148.8(3) ?
C3 C4 C5 C6 -35.9(5) y
Fe2 C4 C5 C6 50.4(4) ?
C2 C1 C6 C5 -30.7(5) y
C7 C1 C6 C5 157.9(4) ?
Fe1 C1 C6 C5 59.2(4) ?
C4 C5 C6 C1 46.4(5) y
C2 C1 C7 C8 0.8(4) ?
C6 C1 C7 C8 173.1(4) ?
Fe1 C1 C7 C8 -59.7(3) ?
C2 C1 C7 Fe1 60.5(2) ?
C6 C1 C7 Fe1 -127.2(4) ?
Fe1 C1 C7 Fe1 0.0 ?
C12 Fe1 C7 C8 -116.2(4) ?
C1 Fe1 C7 C8 119.7(3) ?
C11 Fe1 C7 C8 -75.7(5) ?
C10 Fe1 C7 C8 -46.5(9) ?
C14 Fe1 C7 C8 173.0(4) ?
C2 Fe1 C7 C8 81.3(2) ?
C9 Fe1 C7 C8 37.1(2) ?
C8 Fe1 C7 C8 0.0 ?
C13 Fe1 C7 C8 -157.9(3) ?
C12 Fe1 C7 C1 124.1(4) ?
C1 Fe1 C7 C1 0.0 ?
C11 Fe1 C7 C1 164.6(4) ?
C10 Fe1 C7 C1 -166.2(8) ?
C14 Fe1 C7 C1 53.3(5) ?
C2 Fe1 C7 C1 -38.4(2) ?
C9 Fe1 C7 C1 -82.5(2) ?
C8 Fe1 C7 C1 -119.7(3) ?
C13 Fe1 C7 C1 82.4(3) ?
C1 C7 C8 C9 0.1(5) ?
Fe1 C7 C8 C9 -58.8(3) ?
C1 C7 C8 Fe1 58.9(3) ?
Fe1 C7 C8 Fe1 0.0 ?
C12 Fe1 C8 C9 -159.0(4) ?
C1 Fe1 C8 C9 82.1(2) ?
C11 Fe1 C8 C9 -117.6(4) ?
C7 Fe1 C8 C9 119.9(3) ?
C10 Fe1 C8 C9 -76.4(3) ?
C14 Fe1 C8 C9 -51.1(7) ?
C2 Fe1 C8 C9 38.1(2) ?
C9 Fe1 C8 C9 0.000(3) ?
C13 Fe1 C8 C9 170.1(6) ?
C12 Fe1 C8 C7 81.1(5) ?
C1 Fe1 C8 C7 -37.7(2) ?
C11 Fe1 C8 C7 122.5(4) ?
C7 Fe1 C8 C7 0.0 ?
C10 Fe1 C8 C7 163.7(3) ?
C14 Fe1 C8 C7 -170.9(5) ?
C2 Fe1 C8 C7 -81.7(2) ?
C9 Fe1 C8 C7 -119.9(3) ?
C13 Fe1 C8 C7 50.3(7) ?
C7 C8 C9 C2 -1.0(4) ?
Fe1 C8 C9 C2 -59.3(2) ?
C7 C8 C9 Fe1 58.3(3) ?
Fe1 C8 C9 Fe1 0.000(2) ?
C1 C2 C9 C8 1.5(4) ?
C3 C2 C9 C8 -174.2(3) ?
Fe1 C2 C9 C8 59.7(3) ?
C1 C2 C9 Fe1 -58.2(2) ?
C3 C2 C9 Fe1 126.0(3) ?
Fe1 C2 C9 Fe1 0.000(2) ?
C12 Fe1 C9 C8 46.1(8) ?
C1 Fe1 C9 C8 -81.7(2) ?
C11 Fe1 C9 C8 79.7(4) ?
C7 Fe1 C9 C8 -37.5(2) ?
C10 Fe1 C9 C8 123.2(3) ?
C14 Fe1 C9 C8 162.7(3) ?
C2 Fe1 C9 C8 -118.9(3) ?
C8 Fe1 C9 C8 0.000(2) ?
C13 Fe1 C9 C8 -165.2(9) ?
C12 Fe1 C9 C2 165.0(7) ?
C1 Fe1 C9 C2 37.2(2) ?
C11 Fe1 C9 C2 -161.5(3) ?
C7 Fe1 C9 C2 81.4(2) ?
C10 Fe1 C9 C2 -117.9(3) ?
C14 Fe1 C9 C2 -78.4(3) ?
C2 Fe1 C9 C2 0.000(3) ?
C8 Fe1 C9 C2 118.9(3) ?
C13 Fe1 C9 C2 -46.3(10) ?
C12 Fe1 C10 C14 -80.6(5) ?
C1 Fe1 C10 C14 46.6(9) ?
C11 Fe1 C10 C14 -118.2(7) ?
C7 Fe1 C10 C14 -156.5(7) ?
C14 Fe1 C10 C14 0.0 ?
C2 Fe1 C10 C14 83.5(4) ?
C9 Fe1 C10 C14 126.5(4) ?
C8 Fe1 C10 C14 168.1(3) ?
C13 Fe1 C10 C14 -36.6(4) ?
C12 Fe1 C10 C11 37.6(5) ?
C1 Fe1 C10 C11 164.9(6) ?
C11 Fe1 C10 C11 0.0 ?
C7 Fe1 C10 C11 -38.3(11) ?
C14 Fe1 C10 C11 118.2(7) ?
C2 Fe1 C10 C11 -158.3(5) ?
C9 Fe1 C10 C11 -115.2(5) ?
C8 Fe1 C10 C11 -73.7(6) ?
C13 Fe1 C10 C11 81.6(5) ?
C14 C10 C11 C12 0.9(7) ?
Fe1 C10 C11 C12 -59.7(5) ?
C14 C10 C11 Fe1 60.6(4) ?
Fe1 C10 C11 Fe1 0.0 ?
C12 Fe1 C11 C12 0.000(4) ?
C1 Fe1 C11 C12 -43.2(10) ?
C7 Fe1 C11 C12 -75.2(5) ?
C10 Fe1 C11 C12 118.3(7) ?
C14 Fe1 C11 C12 81.2(5) ?
C2 Fe1 C11 C12 170.4(4) ?
C9 Fe1 C11 C12 -158.1(4) ?
C8 Fe1 C11 C12 -116.5(5) ?
C13 Fe1 C11 C12 37.9(5) ?
C12 Fe1 C11 C10 -118.3(7) ?
C1 Fe1 C11 C10 -161.5(6) ?
C7 Fe1 C11 C10 166.4(4) ?
C10 Fe1 C11 C10 0.0 ?
C14 Fe1 C11 C10 -37.2(5) ?
C2 Fe1 C11 C10 52.1(8) ?
C9 Fe1 C11 C10 83.5(5) ?
C8 Fe1 C11 C10 125.2(5) ?
C13 Fe1 C11 C10 -80.5(5) ?
C10 C11 C12 C13 -1.3(8) ?
Fe1 C11 C12 C13 -61.0(4) ?
C10 C11 C12 Fe1 59.7(4) ?
Fe1 C11 C12 Fe1 0.000(3) ?
C1 Fe1 C12 C11 164.1(4) ?
C11 Fe1 C12 C11 0.000(4) ?
C7 Fe1 C12 C11 122.7(4) ?
C10 Fe1 C12 C11 -38.7(5) ?
C14 Fe1 C12 C11 -81.3(5) ?
C2 Fe1 C12 C11 -167.0(6) ?
C9 Fe1 C12 C11 48.0(9) ?
C8 Fe1 C12 C11 80.4(5) ?
C13 Fe1 C12 C11 -119.0(7) ?
C1 Fe1 C12 C13 -76.9(6) ?
C11 Fe1 C12 C13 119.0(7) ?
C7 Fe1 C12 C13 -118.4(5) ?
C10 Fe1 C12 C13 80.3(5) ?
C14 Fe1 C12 C13 37.7(5) ?
C2 Fe1 C12 C13 -48.0(11) ?
C9 Fe1 C12 C13 167.0(5) ?
C8 Fe1 C12 C13 -160.6(5) ?
C13 Fe1 C12 C13 0.000(5) ?
C11 C12 C13 C14 1.2(7) ?
Fe1 C12 C13 C14 -59.4(4) ?
C11 C12 C13 Fe1 60.6(5) ?
Fe1 C12 C13 Fe1 0.000(4) ?
C12 Fe1 C13 C14 118.3(7) ?
C1 Fe1 C13 C14 -119.2(4) ?
C11 Fe1 C13 C14 80.8(5) ?
C7 Fe1 C13 C14 -162.5(3) ?
C10 Fe1 C13 C14 36.1(4) ?
C14 Fe1 C13 C14 0.000(3) ?
C2 Fe1 C13 C14 -77.7(5) ?
C9 Fe1 C13 C14 -41.4(12) ?
C8 Fe1 C13 C14 161.7(5) ?
C12 Fe1 C13 C12 0.000(5) ?
C1 Fe1 C13 C12 122.5(6) ?
C11 Fe1 C13 C12 -37.4(5) ?
C7 Fe1 C13 C12 79.2(6) ?
C10 Fe1 C13 C12 -82.2(6) ?
C14 Fe1 C13 C12 -118.3(7) ?
C2 Fe1 C13 C12 164.1(5) ?
C9 Fe1 C13 C12 -159.7(8) ?
C8 Fe1 C13 C12 43.4(10) ?
C11 C10 C14 C13 -0.2(6) ?
Fe1 C10 C14 C13 59.6(4) ?
C11 C10 C14 Fe1 -59.7(4) ?
Fe1 C10 C14 Fe1 0.0 ?
C12 C13 C14 C10 -0.6(6) ?
Fe1 C13 C14 C10 -59.3(4) ?
C12 C13 C14 Fe1 58.7(4) ?
Fe1 C13 C14 Fe1 0.000(2) ?
C12 Fe1 C14 C10 82.5(5) ?
C1 Fe1 C14 C10 -159.9(3) ?
C11 Fe1 C14 C10 38.9(5) ?
C7 Fe1 C14 C10 161.5(5) ?
C10 Fe1 C14 C10 0.0 ?
C2 Fe1 C14 C10 -115.9(4) ?
C9 Fe1 C14 C10 -72.7(4) ?
C8 Fe1 C14 C10 -33.6(8) ?
C13 Fe1 C14 C10 120.8(6) ?
C12 Fe1 C14 C13 -38.3(5) ?
C1 Fe1 C14 C13 79.3(4) ?
C11 Fe1 C14 C13 -81.9(5) ?
C7 Fe1 C14 C13 40.7(7) ?
C10 Fe1 C14 C13 -120.8(6) ?
C2 Fe1 C14 C13 123.3(4) ?
C9 Fe1 C14 C13 166.5(4) ?
C8 Fe1 C14 C13 -154.4(6) ?
C13 Fe1 C14 C13 0.000(2) ?
C3 C4 C15 C16 176.7(3) ?
C5 C4 C15 C16 -8.0(5) ?
Fe2 C4 C15 C16 120.0(3) ?
C3 C4 C15 Fe2 56.6(2) ?
C5 C4 C15 Fe2 -128.0(3) ?
Fe2 C4 C15 Fe2 0.000(2) ?
C24 Fe2 C15 C4 86.2(2) ?
C23 Fe2 C15 C4 -175.5(2) ?
C22 Fe2 C15 C4 -28.2(5) ?
O1 Fe2 C15 C4 -72.5(2) ?
C3 Fe2 C15 C4 -34.3(2) ?
C4 Fe2 C15 C4 0.000(2) ?
C24 Fe2 C15 C16 -34.3(3) ?
C23 Fe2 C15 C16 64.1(3) ?
C22 Fe2 C15 C16 -148.6(4) ?
O1 Fe2 C15 C16 167.1(3) ?
C3 Fe2 C15 C16 -154.8(3) ?
C4 Fe2 C15 C16 -120.4(3) ?
C4 C15 C16 C17 143.6(3) ?
Fe2 C15 C16 C17 -127.8(3) ?
C4 C15 C16 C21 -36.2(5) ?
Fe2 C15 C16 C21 52.4(5) ?
C21 C16 C17 C18 1.0(5) ?
C15 C16 C17 C18 -178.9(3) ?
C16 C17 C18 C19 0.2(6) ?
C17 C18 C19 C20 -1.6(6) ?
C18 C19 C20 C21 1.8(6) ?
C19 C20 C21 C16 -0.7(6) ?
C17 C16 C21 C20 -0.7(6) ?
C15 C16 C21 C20 179.1(4) ?
C24 Fe2 C22 O2 -98.(7) ?
C23 Fe2 C22 O2 165.(7) ?
O1 Fe2 C22 O2 61.(7) ?
C3 Fe2 C22 O2 24.(7) ?
C4 Fe2 C22 O2 -3.(7) ?
C15 Fe2 C22 O2 18.(7) ?
C24 Fe2 C23 O3 40.(5) ?
C22 Fe2 C23 O3 131.(5) ?
O1 Fe2 C23 O3 -137.(5) ?
C3 Fe2 C23 O3 -121.(5) ?
C4 Fe2 C23 O3 -63.(5) ?
C15 Fe2 C23 O3 -59.(5) ?
C23 Fe2 C24 O4 176.(7) ?
C22 Fe2 C24 O4 72.(7) ?
O1 Fe2 C24 O4 -13.(7) ?
C3 Fe2 C24 O4 -19.(7) ?
C4 Fe2 C24 O4 -51.(7) ?
C15 Fe2 C24 O4 -91.(7) ?