#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006899.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_2006899
loop_
_publ_author_name
'Plesek, J.'
'St\'ibr, B.'
'Cooke, P. A.'
'Kennedy, J. D.'
'McGrath, T. D.'
'Thornton-Pett, M.'
_publ_section_title
;
 An Additional Isomer of the Neutral Dicarbollide Analogue of Ferrocene
 [Fe{C~2~B~9~H~10~(SMe~2~)}~2~]
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              36
_journal_page_last               38
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Fe(C4 H16 B9 S)2]'
_chemical_formula_sum            'C8 H32 B18 Fe S2'
_chemical_formula_weight         442.89
_chemical_name_systematic
;
8,8'-bis(dimethylsulphido)-commo-3,3'-ferra-
bis(3,1,2-closo-ferradicarbadodecaborane(10))
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.1891(9)
_cell_length_b                   10.5406(8)
_cell_length_c                   8.0819(8)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      20.02
_cell_measurement_theta_min      16.16
_cell_volume                     1123.55(16)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1988b)'
_computing_molecular_graphics    'ORTEX5 (McArdle, 1996)'
_computing_publication_material
;
SHELXL93 (Sheldrick, 1993), PLATON (Spek, 1995)
;
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device_type  'Stoe Stadi-4 four-circle diffractometer'
_diffrn_measurement_method       \w/\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0122
_diffrn_reflns_av_sigmaI/netI    0.0126
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4680
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_T_max  0.764
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_type   '\y scans'
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.169
_refine_diff_density_min         -0.179
_refine_ls_abs_structure_details 'Flack (1983) paramter = -0.002(12)'
_refine_ls_abs_structure_Flack   -0.002(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.127
_refine_ls_goodness_of_fit_obs   1.126
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         1988
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_restrained_S_obs      1.126
_refine_ls_R_factor_all          0.0168
_refine_ls_R_factor_obs          0.0165
_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^)+(0.0277P)^2^+0.1595P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.0452
_refine_ls_wR_factor_obs         0.0450
_reflns_number_observed          1969
_reflns_number_total             1988
_reflns_observed_criterion       I>2\s(I)
_[local]_cod_data_source_file    ab1497.cif
_[local]_cod_data_source_block   bs8
_[local]_cod_chemical_formula_sum_orig 'C8 H32 B18 Fe1 S2'
_cod_original_cell_volume        1123.5(2)
_cod_database_code               2006899
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'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
Fe3 0.01662(13) 0.01234(13) 0.01405(13) 0.00006(10) 0.000 0.000
C1 0.0188(6) 0.0154(6) 0.0234(7) -0.0007(5) 0.0005(6) 0.0007(6)
C2 0.0251(8) 0.0182(7) 0.0170(6) 0.0014(6) 0.0029(6) 0.0031(5)
B4 0.0180(9) 0.0166(7) 0.0191(7) -0.0004(6) -0.0001(6) -0.0018(6)
B5 0.0233(8) 0.0154(7) 0.0279(7) -0.0010(8) 0.0012(8) -0.0017(6)
B7 0.0211(7) 0.0174(8) 0.0177(7) 0.0001(6) -0.0033(6) 0.0019(6)
S8 0.0189(2) 0.0195(2) 0.0195(2) -0.00233(12) 0.00202(12) 0.00154(13)
B6 0.0258(8) 0.0166(8) 0.0283(7) 0.0003(8) 0.0045(9) 0.0062(6)
B8 0.0180(7) 0.0163(8) 0.0171(7) -0.0015(6) 0.0009(6) 0.0011(6)
C81 0.0199(7) 0.0369(9) 0.0503(10) 0.0028(6) 0.0073(7) 0.0127(9)
C82 0.0430(8) 0.0435(10) 0.0185(7) -0.0153(8) 0.0041(6) 0.0002(7)
B9 0.0208(7) 0.0185(7) 0.0251(8) 0.0009(6) -0.0011(7) 0.0035(7)
B10 0.0238(7) 0.0176(7) 0.0288(9) 0.0018(6) 0.0025(7) 0.0024(7)
B11 0.0273(9) 0.0220(9) 0.0228(8) 0.0022(8) -0.0016(7) 0.0061(7)
B12 0.0219(8) 0.0160(7) 0.0234(8) 0.0014(6) 0.0036(6) -0.0012(6)
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_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Fe3 1.0000 1.0000 0.85134(3) 0.01434(8) Uani d S 1 Fe
C1 0.95212(10) 0.81551(12) 0.8559(2) 0.0192(3) Uani d . 1 C
C2 1.01601(11) 0.85553(13) 1.0184(2) 0.0201(3) Uani d . 1 C
B4 1.01568(12) 0.85163(14) 0.6787(2) 0.0179(3) Uani d . 1 B
B5 1.0082(2) 0.6911(2) 0.7557(2) 0.0222(3) Uani d . 1 B
B7 1.12901(12) 0.9226(2) 0.9685(2) 0.0188(3) Uani d . 1 B
S8 1.21579(2) 1.02464(3) 0.62051(4) 0.01928(9) Uani d . 1 S
B6 1.0062(2) 0.6951(2) 0.9740(2) 0.0236(3) Uani d . 1 B
B8 1.13275(12) 0.9133(2) 0.7508(2) 0.0171(3) Uani d . 1 B
C81 1.34379(11) 0.9681(2) 0.6363(2) 0.0357(4) Uani d . 1 C
H81A 1.3671(4) 0.9787(11) 0.7464(13) 0.054 Uiso calc R 1 H
H81B 1.3858(5) 1.0149(10) 0.5633(14) 0.054 Uiso calc R 1 H
H81C 1.3460(2) 0.8809(10) 0.6075(16) 0.054 Uiso calc R 1 H
C82 1.18746(12) 0.9822(2) 0.4104(2) 0.0350(4) Uani d . 1 C
H82A 1.1192(8) 0.9950(11) 0.3901(5) 0.052 Uiso calc R 1 H
H82B 1.2032(9) 0.8976(10) 0.3934(5) 0.052 Uiso calc R 1 H
H82C 1.2254(8) 1.0320(10) 0.3393(9) 0.052 Uiso calc R 1 H
B9 1.19733(12) 0.79514(14) 0.8697(2) 0.0215(3) Uani d . 1 B
B10 1.11972(12) 0.65694(14) 0.8715(2) 0.0234(3) Uani d . 1 B
B11 1.12125(13) 0.7621(2) 1.0436(2) 0.0240(4) Uani d . 1 B
B12 1.12685(13) 0.7515(2) 0.6896(2) 0.0205(3) Uani d . 1 B
H1 0.8807(13) 0.8101(15) 0.863(2) 0.026(4) Uiso d . 1 H
H2 0.9798(11) 0.8757(15) 1.1155(19) 0.017(4) Uiso d . 1 H
H4 0.9784(13) 0.8598(16) 0.556(2) 0.029(5) Uiso d . 1 H
H5 0.9591(12) 0.6216(17) 0.691(2) 0.026(4) Uiso d . 1 H
H6 0.9576(11) 0.6418(16) 1.047(2) 0.023(4) Uiso d . 1 H
H7 1.1666(12) 0.9854(18) 1.045(2) 0.031(4) Uiso d . 1 H
H9 1.2790(13) 0.7880(16) 0.878(2) 0.029(4) Uiso d . 1 H
H10 1.1493(13) 0.5611(16) 0.877(2) 0.030(4) Uiso d . 1 H
H11 1.1453(14) 0.7436(16) 1.165(2) 0.027(4) Uiso d . 1 H
H12 1.1628(12) 0.7229(15) 0.5795(19) 0.021(4) 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 Fe3 C1 2_775 . 177.96(9) y
C1 Fe3 C2 2_775 2_775 46.57(6) ?
C1 Fe3 C2 . 2_775 131.60(6) y
C1 Fe3 C2 2_775 . 131.60(6) ?
C1 Fe3 C2 . . 46.57(6) y
C2 Fe3 C2 2_775 . 97.40(9) y
C1 Fe3 B4 2_775 . 133.44(6) n
C1 Fe3 B4 . . 48.40(6) y
C2 Fe3 B4 2_775 . 179.67(6) n
C2 Fe3 B4 . . 82.80(7) n
C1 Fe3 B4 2_775 2_775 48.40(6) ?
C1 Fe3 B4 . 2_775 133.44(6) ?
C2 Fe3 B4 2_775 2_775 82.80(7) ?
C2 Fe3 B4 . 2_775 179.67(7) n
B4 Fe3 B4 . 2_775 97.01(9) n
C1 Fe3 B7 2_775 . 96.34(6) n
C1 Fe3 B7 . . 82.73(6) n
C2 Fe3 B7 2_775 . 94.29(7) ?
C2 Fe3 B7 . . 48.19(6) y
B4 Fe3 B7 . . 86.04(7) n
B4 Fe3 B7 2_775 . 131.55(7) ?
C1 Fe3 B7 2_775 2_775 82.73(6) ?
C1 Fe3 B7 . 2_775 96.34(6) n
C2 Fe3 B7 2_775 2_775 48.19(6) ?
C2 Fe3 B7 . 2_775 94.29(7) n
B4 Fe3 B7 . 2_775 131.55(7) n
B4 Fe3 B7 2_775 2_775 86.04(7) ?
B7 Fe3 B7 . 2_775 126.71(10) n
C1 Fe3 B8 2_775 2_775 81.58(6) ?
C1 Fe3 B8 . 2_775 99.21(6) n
C2 Fe3 B8 2_775 2_775 81.28(6) ?
C2 Fe3 B8 . 2_775 130.85(6) n
B4 Fe3 B8 . 2_775 98.38(7) n
B4 Fe3 B8 2_775 2_775 49.44(6) ?
B7 Fe3 B8 . 2_775 175.39(7) n
B7 Fe3 B8 2_775 2_775 49.05(6) ?
C1 Fe3 B8 2_775 . 99.21(6) ?
C1 Fe3 B8 . . 81.58(6) n
C2 Fe3 B8 2_775 . 130.85(6) ?
C2 Fe3 B8 . . 81.28(6) n
B4 Fe3 B8 . . 49.44(6) y
B4 Fe3 B8 2_775 . 98.38(7) ?
B7 Fe3 B8 . . 49.05(6) y
B7 Fe3 B8 2_775 . 175.39(6) ?
B8 Fe3 B8 2_775 . 135.25(8) ?
C2 C1 B4 . . 111.61(11) y
C2 C1 B5 . . 111.06(11) ?
B4 C1 B5 . . 63.88(10) ?
C2 C1 B6 . . 62.01(10) ?
B4 C1 B6 . . 114.99(11) ?
B5 C1 B6 . . 61.55(9) ?
C2 C1 Fe3 . . 66.76(7) n
B4 C1 Fe3 . . 67.68(7) n
B5 C1 Fe3 . . 125.95(10) ?
B6 C1 Fe3 . . 125.18(10) ?
C2 C1 H1 . . 119.2(11) ?
B4 C1 H1 . . 123.6(11) ?
B5 C1 H1 . . 114.4(10) ?
B6 C1 H1 . . 109.4(10) ?
Fe3 C1 H1 . . 111.5(10) ?
C1 C2 B7 . . 111.91(11) y
C1 C2 B11 . . 111.65(12) ?
B7 C2 B11 . . 63.66(10) ?
C1 C2 B6 . . 62.52(9) ?
B7 C2 B6 . . 114.97(12) ?
B11 C2 B6 . . 61.61(10) ?
C1 C2 Fe3 . . 66.67(7) n
B7 C2 Fe3 . . 67.94(7) n
B11 C2 Fe3 . . 126.13(10) ?
B6 C2 Fe3 . . 125.57(10) ?
C1 C2 H2 . . 118.1(9) ?
B7 C2 H2 . . 123.3(9) ?
B11 C2 H2 . . 116.1(9) ?
B6 C2 H2 . . 110.7(10) ?
Fe3 C2 H2 . . 109.2(9) ?
C1 B4 B8 . . 103.58(11) y
C1 B4 B5 . . 58.26(8) ?
B8 B4 B5 . . 106.14(12) ?
C1 B4 B12 . . 103.19(11) ?
B8 B4 B12 . . 59.49(10) ?
B5 B4 B12 . . 58.71(10) ?
C1 B4 Fe3 . . 63.92(7) n
B8 B4 Fe3 . . 66.16(7) n
B5 B4 Fe3 . . 117.53(10) ?
B12 B4 Fe3 . . 118.74(10) ?
C1 B4 H4 . . 123.4(9) ?
B8 B4 H4 . . 130.6(9) ?
B5 B4 H4 . . 110.9(9) ?
B12 B4 H4 . . 116.6(9) ?
Fe3 B4 H4 . . 119.4(9) ?
C1 B5 B6 . . 60.10(10) ?
C1 B5 B12 . . 104.47(11) ?
B6 B5 B12 . . 107.82(15) ?
C1 B5 B10 . . 105.28(11) ?
B6 B5 B10 . . 59.44(11) ?
B12 B5 B10 . . 60.10(11) ?
C1 B5 B4 . . 57.86(9) ?
B6 B5 B4 . . 108.82(12) ?
B12 B5 B4 . . 60.75(9) ?
B10 B5 B4 . . 109.00(12) ?
C1 B5 H5 . . 118.5(8) ?
B6 B5 H5 . . 118.6(9) ?
B12 B5 H5 . . 127.7(8) ?
B10 B5 H5 . . 126.7(9) ?
B4 B5 H5 . . 119.2(9) ?
C2 B7 B8 . . 103.80(11) y
C2 B7 B11 . . 58.61(9) ?
B8 B7 B11 . . 106.65(12) ?
C2 B7 B9 . . 103.54(11) ?
B8 B7 B9 . . 60.21(10) ?
B11 B7 B9 . . 58.54(9) ?
C2 B7 Fe3 . . 63.88(8) n
B8 B7 Fe3 . . 66.19(8) n
B11 B7 Fe3 . . 117.94(10) ?
B9 B7 Fe3 . . 119.47(10) ?
C2 B7 H7 . . 123.1(9) ?
B8 B7 H7 . . 128.2(9) ?
B11 B7 H7 . . 115.4(10) ?
B9 B7 H7 . . 120.2(9) ?
Fe3 B7 H7 . . 114.0(10) ?
C81 S8 C82 . . 100.39(9) y
C81 S8 B8 . . 107.16(8) y
C82 S8 B8 . . 104.35(7) y
C2 B6 C1 . . 55.47(8) ?
C2 B6 B10 . . 104.91(12) ?
C1 B6 B10 . . 104.91(11) ?
C2 B6 B11 . . 58.68(9) ?
C1 B6 B11 . . 103.64(12) ?
B10 B6 B11 . . 60.62(11) ?
C2 B6 B5 . . 103.25(11) ?
C1 B6 B5 . . 58.35(9) ?
B10 B6 B5 . . 60.70(11) ?
B11 B6 B5 . . 108.37(15) ?
C2 B6 H6 . . 117.2(9) ?
C1 B6 H6 . . 117.0(9) ?
B10 B6 H6 . . 132.1(9) ?
B11 B6 H6 . . 124.6(9) ?
B5 B6 H6 . . 124.4(10) ?
B7 B8 B4 . . 108.87(11) y
B7 B8 B12 . . 109.23(12) ?
B4 B8 B12 . . 61.24(9) ?
B7 B8 B9 . . 61.00(9) ?
B4 B8 B9 . . 109.61(11) ?
B12 B8 B9 . . 60.16(9) ?
B7 B8 S8 . . 121.99(11) y
B4 B8 S8 . . 122.74(10) y
B12 B8 S8 . . 117.30(10) y
B9 B8 S8 . . 116.64(10) y
B7 B8 Fe3 . . 64.76(8) n
B4 B8 Fe3 . . 64.40(8) n
B12 B8 Fe3 . . 118.70(10) ?
B9 B8 Fe3 . . 118.91(10) ?
S8 B8 Fe3 . . 114.55(8) y
S8 C81 H81A . . 109.47(6) ?
S8 C81 H81B . . 109.47(6) ?
H81A C81 H81B . . 109.5 ?
S8 C81 H81C . . 109.47(6) ?
H81A C81 H81C . . 109.5 ?
H81B C81 H81C . . 109.5 ?
S8 C82 H82A . . 109.47(5) ?
S8 C82 H82B . . 109.47(6) ?
H82A C82 H82B . . 109.5 ?
S8 C82 H82C . . 109.47(6) ?
H82A C82 H82C . . 109.5 ?
H82B C82 H82C . . 109.5 ?
B11 B9 B10 . . 60.27(10) ?
B11 B9 B12 . . 107.61(12) ?
B10 B9 B12 . . 59.80(9) ?
B11 B9 B8 . . 107.17(12) ?
B10 B9 B8 . . 107.46(11) ?
B12 B9 B8 . . 59.60(9) ?
B11 B9 B7 . . 60.63(10) ?
B10 B9 B7 . . 108.55(12) ?
B12 B9 B7 . . 107.00(11) ?
B8 B9 B7 . . 58.78(9) ?
B11 B9 H9 . . 120.3(10) ?
B10 B9 H9 . . 121.0(9) ?
B12 B9 H9 . . 123.4(9) ?
B8 B9 H9 . . 123.8(9) ?
B7 B9 H9 . . 121.5(9) ?
B6 B10 B11 . . 59.90(10) ?
B6 B10 B12 . . 107.85(11) ?
B11 B10 B12 . . 107.29(11) ?
B6 B10 B9 . . 107.85(11) ?
B11 B10 B9 . . 59.35(9) ?
B12 B10 B9 . . 60.32(9) ?
B6 B10 B5 . . 59.87(9) ?
B11 B10 B5 . . 107.15(11) ?
B12 B10 B5 . . 59.71(10) ?
B9 B10 B5 . . 107.79(11) ?
B6 B10 H10 . . 120.0(9) ?
B11 B10 H10 . . 122.9(9) ?
B12 B10 H10 . . 122.5(9) ?
B9 B10 H10 . . 123.8(9) ?
B5 B10 H10 . . 120.5(9) ?
C2 B11 B9 . . 104.65(12) ?
C2 B11 B6 . . 59.71(10) ?
B9 B11 B6 . . 108.34(12) ?
C2 B11 B10 . . 104.82(12) ?
B9 B11 B10 . . 60.38(10) ?
B6 B11 B10 . . 59.48(10) ?
C2 B11 B7 . . 57.73(9) ?
B9 B11 B7 . . 60.83(9) ?
B6 B11 B7 . . 108.48(12) ?
B10 B11 B7 . . 108.79(12) ?
C2 B11 H11 . . 117.6(10) ?
B9 B11 H11 . . 127.6(10) ?
B6 B11 H11 . . 119.0(10) ?
B10 B11 H11 . . 128.2(9) ?
B7 B11 H11 . . 118.2(10) ?
B5 B12 B8 . . 107.42(11) ?
B5 B12 B10 . . 60.19(9) ?
B8 B12 B10 . . 108.04(12) ?
B5 B12 B9 . . 107.82(12) ?
B8 B12 B9 . . 60.24(9) ?
B10 B12 B9 . . 59.88(9) ?
B5 B12 B4 . . 60.53(10) ?
B8 B12 B4 . . 59.28(9) ?
B10 B12 B4 . . 108.90(11) ?
B9 B12 B4 . . 108.11(11) ?
B5 B12 H12 . . 123.4(9) ?
B8 B12 H12 . . 119.3(9) ?
B10 B12 H12 . . 124.3(8) ?
B9 B12 H12 . . 121.9(9) ?
B4 B12 H12 . . 119.4(8) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe3 C1 2_775 2.044(2) ?
Fe3 C1 . 2.044(2) y
Fe3 C2 2_775 2.045(2) ?
Fe3 C2 . 2.045(2) y
Fe3 B4 . 2.105(2) y
Fe3 B4 2_775 2.105(2) ?
Fe3 B7 . 2.111(2) y
Fe3 B7 2_775 2.111(2) ?
Fe3 B8 2_775 2.135(2) ?
Fe3 B8 . 2.135(2) y
C1 C2 . 1.616(2) y
C1 B4 . 1.702(2) y
C1 B5 . 1.709(2) y
C1 B6 . 1.740(2) y
C1 H1 . 0.94(2) ?
C2 B7 . 1.698(2) y
C2 B11 . 1.714(2) y
C2 B6 . 1.732(2) y
C2 H2 . 0.94(2) ?
B4 B8 . 1.773(2) y
B4 B5 . 1.804(2) y
B4 B12 . 1.808(2) y
B4 H4 . 1.11(2) ?
B5 B6 . 1.765(2) y
B5 B12 . 1.771(3) y
B5 B10 . 1.780(3) y
B5 H5 . 1.11(2) ?
B7 B8 . 1.763(2) y
B7 B11 . 1.799(2) y
B7 B9 . 1.803(2) y
B7 H7 . 1.03(2) ?
S8 C81 . 1.795(2) ?
S8 C82 . 1.795(2) ?
S8 B8 . 1.919(2) y
B6 B10 . 1.757(3) y
B6 B11 . 1.765(3) y
B6 H6 . 1.04(2) ?
B8 B12 . 1.777(2) y
B8 B9 . 1.789(2) y
C81 H81A . 0.948(10) ?
C81 H81B . 0.948(10) ?
C81 H81C . 0.948(10) ?
C82 H82A . 0.925(11) ?
C82 H82B . 0.925(11) ?
C82 H82C . 0.925(11) ?
B9 B11 . 1.761(2) y
B9 B10 . 1.780(2) y
B9 B12 . 1.787(2) y
B9 H9 . 1.08(2) ?
B10 B11 . 1.778(3) y
B10 B12 . 1.778(2) y
B10 H10 . 1.08(2) ?
B11 H11 . 1.05(2) ?
B12 H12 . 1.05(2) ?