#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:05:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179740 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/36/7003699.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_7003699
loop_
_publ_author_name
'Venkatasubbaiah, Krishnan'
'Pakkirisamy, Thilagar'
'Lalancette, Roger A.'
'Jäkle, Frieder'
_publ_section_title
;
 Tuning the electronic structure of diboradiferrocenes
;
_journal_issue                   33
_journal_name_full               'Dalton Transactions'
_journal_page_first              4507
_journal_page_last               4513
_journal_paper_doi               10.1039/b718789k
_journal_year                    2008
_chemical_formula_moiety         'C20 H16 B2 Cl2 Fe2'
_chemical_formula_sum            'C20 H16 B2 Cl2 Fe2'
_chemical_formula_weight         460.55
_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                112.665(2)
_cell_angle_beta                 97.722(2)
_cell_angle_gamma                95.855(2)
_cell_formula_units_Z            3
_cell_length_a                   8.1595(2)
_cell_length_b                   12.9933(4)
_cell_length_c                   14.0037(4)
_cell_measurement_reflns_used    8355
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.39
_cell_measurement_theta_min      3.74
_cell_volume                     1338.24(7)
_computing_cell_refinement       'APEX 2'
_computing_data_collection       'APEX 2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2004)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.895
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_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            8355
_diffrn_reflns_theta_full        68.39
_diffrn_reflns_theta_max         68.39
_diffrn_reflns_theta_min         3.74
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.776
_exptl_absorpt_correction_T_max  0.0917
_exptl_absorpt_correction_T_min  0.0480
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.29
_refine_diff_density_max         1.465
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4409
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0462
_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)+(0.0805P)²+1.2439P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1211
_reflns_number_gt                4239
_reflns_number_total             4409
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b718789k.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7003699
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
Fe1 Fe 0.86124(6) 0.74740(4) 0.02784(4) 0.01547(16) Uani 1 1 d . . .
Fe2 Fe 0.55496(6) 1.00720(4) 0.30645(4) 0.01530(16) Uani 1 1 d . . .
Fe3 Fe 0.80757(6) 0.57082(4) 0.37509(4) 0.01560(16) Uani 1 1 d . . .
Cl1 Cl 0.36063(10) 0.79009(7) -0.01096(6) 0.0251(2) Uani 1 1 d . . .
Cl2 Cl 1.05577(9) 0.97073(6) 0.34616(6) 0.02108(19) Uani 1 1 d . . .
Cl3 Cl 0.84840(11) 0.65721(7) 0.70355(6) 0.0269(2) Uani 1 1 d . . .
C1 C 0.7161(4) 0.8696(3) 0.0570(2) 0.0174(6) Uani 1 1 d . . .
C2 C 0.8714(4) 0.9082(2) 0.1358(2) 0.0173(6) Uani 1 1 d . . .
C3 C 1.0076(4) 0.9045(3) 0.0805(3) 0.0192(6) Uani 1 1 d . . .
H3 H 1.1295 0.9240 0.1131 0.023 Uiso 1 1 calc R . .
C4 C 0.9404(4) 0.8657(3) -0.0289(3) 0.0210(7) Uani 1 1 d . . .
H4 H 1.0072 0.8528 -0.0861 0.025 Uiso 1 1 calc R . .
C5 C 0.7627(4) 0.8444(3) -0.0435(3) 0.0206(7) Uani 1 1 d . . .
H5 H 0.6834 0.8151 -0.1127 0.025 Uiso 1 1 calc R . .
C6 C 0.7740(4) 0.5836(3) -0.0763(3) 0.0230(7) Uani 1 1 d . . .
H6 H 0.6968 0.5586 -0.1458 0.028 Uiso 1 1 calc R . .
C7 C 0.9512(4) 0.6058(3) -0.0586(3) 0.0214(7) Uani 1 1 d . . .
H7 H 1.0213 0.5993 -0.1133 0.026 Uiso 1 1 calc R . .
C8 C 1.0124(4) 0.6392(3) 0.0511(3) 0.0229(7) Uani 1 1 d . . .
H8 H 1.1330 0.6606 0.0866 0.027 Uiso 1 1 calc R . .
C9 C 0.8726(5) 0.6373(3) 0.1012(3) 0.0237(7) Uani 1 1 d . . .
H9 H 0.8773 0.6572 0.1781 0.028 Uiso 1 1 calc R . .
C10 C 0.7244(5) 0.6028(3) 0.0223(3) 0.0247(7) Uani 1 1 d . . .
H10 H 0.6065 0.5940 0.0340 0.030 Uiso 1 1 calc R . .
C11 C 0.5474(4) 0.8469(3) 0.1982(3) 0.0180(6) Uani 1 1 d . . .
C12 C 0.7027(4) 0.8854(2) 0.2769(2) 0.0174(6) Uani 1 1 d . . .
C13 C 0.6548(4) 0.9090(3) 0.3771(3) 0.0200(7) Uani 1 1 d . . .
H13 H 0.7339 0.9384 0.4464 0.024 Uiso 1 1 calc R . .
C14 C 0.4779(4) 0.8878(3) 0.3628(3) 0.0205(7) Uani 1 1 d . . .
H14 H 0.4113 0.8998 0.4200 0.025 Uiso 1 1 calc R . .
C15 C 0.4106(4) 0.8494(3) 0.2534(3) 0.0187(6) Uani 1 1 d . . .
H15 H 0.2886 0.8291 0.2207 0.022 Uiso 1 1 calc R . .
C16 C 0.6935(4) 1.1488(3) 0.3065(3) 0.0218(7) Uani 1 1 d . . .
H16 H 0.8118 1.1562 0.2951 0.026 Uiso 1 1 calc R . .
C17 C 0.6424(4) 1.1739(3) 0.4055(3) 0.0219(7) Uani 1 1 d . . .
H17 H 0.7186 1.2020 0.4757 0.026 Uiso 1 1 calc R . .
C18 C 0.4654(4) 1.1520(3) 0.3867(3) 0.0210(7) Uani 1 1 d . . .
H18 H 0.3944 1.1619 0.4416 0.025 Uiso 1 1 calc R . .
C19 C 0.4054(4) 1.1127(3) 0.2769(3) 0.0217(7) Uani 1 1 d . . .
H19 H 0.2849 1.0906 0.2410 0.026 Uiso 1 1 calc R . .
C20 C 0.5457(4) 1.1107(3) 0.2265(3) 0.0216(7) Uani 1 1 d . . .
H20 H 0.5417 1.0870 0.1492 0.026 Uiso 1 1 calc R . .
C21 C 0.9737(4) 0.6168(3) 0.5128(2) 0.0170(6) Uani 1 1 d . . .
C22 C 1.0447(4) 0.5493(3) 0.4229(2) 0.0185(6) Uani 1 1 d . . .
C23 C 1.0474(4) 0.6083(3) 0.3558(2) 0.0194(6) Uani 1 1 d . . .
H23 H 1.0872 0.5820 0.2871 0.023 Uiso 1 1 calc R . .
C24 C 0.9826(4) 0.7104(3) 0.4018(3) 0.0213(7) Uani 1 1 d . . .
H24 H 0.9684 0.7674 0.3709 0.026 Uiso 1 1 calc R . .
C25 C 0.9367(4) 0.7154(3) 0.4975(3) 0.0202(7) Uani 1 1 d . . .
H25 H 0.8851 0.7769 0.5456 0.024 Uiso 1 1 calc R . .
C26 C 0.5967(4) 0.4695(3) 0.3767(3) 0.0253(7) Uani 1 1 d . . .
H26 H 0.5819 0.4398 0.4317 0.030 Uiso 1 1 calc R . .
C27 C 0.6612(4) 0.4149(3) 0.2833(3) 0.0221(7) Uani 1 1 d . . .
H27 H 0.7005 0.3402 0.2615 0.027 Uiso 1 1 calc R . .
C28 C 0.6614(4) 0.4854(3) 0.2272(3) 0.0210(7) Uani 1 1 d . . .
H28 H 0.7002 0.4688 0.1588 0.025 Uiso 1 1 calc R . .
C29 C 0.5975(4) 0.5840(3) 0.2853(3) 0.0231(7) Uani 1 1 d . . .
H29 H 0.5824 0.6485 0.2646 0.028 Uiso 1 1 calc R . .
C30 C 0.5579(4) 0.5744(3) 0.3776(3) 0.0271(8) Uani 1 1 d . . .
H30 H 0.5102 0.6311 0.4333 0.033 Uiso 1 1 calc R . .
B2 B 0.8684(4) 0.9187(3) 0.2484(3) 0.0176(7) Uani 1 1 d . . .
B3 B 0.9296(4) 0.5711(3) 0.5932(3) 0.0178(7) Uani 1 1 d . . .
B1 B 0.5497(5) 0.8375(3) 0.0851(3) 0.0184(7) Uani 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 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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
C1 Fe1 C2 42.21(12) . . ?
C1 Fe1 C6 122.73(13) . . ?
C2 Fe1 C6 162.06(14) . . ?
C1 Fe1 C7 157.47(13) . . ?
C2 Fe1 C7 157.15(13) . . ?
C6 Fe1 C7 40.43(14) . . ?
C1 Fe1 C5 41.10(13) . . ?
C2 Fe1 C5 69.47(13) . . ?
C6 Fe1 C5 105.24(13) . . ?
C7 Fe1 C5 120.06(14) . . ?
C1 Fe1 C8 160.87(14) . . ?
C2 Fe1 C8 123.28(13) . . ?
C6 Fe1 C8 68.22(13) . . ?
C7 Fe1 C8 40.72(14) . . ?
C5 Fe1 C8 156.89(15) . . ?
C1 Fe1 C10 108.90(14) . . ?
C2 Fe1 C10 126.64(14) . . ?
C6 Fe1 C10 40.75(15) . . ?
C7 Fe1 C10 68.25(14) . . ?
C5 Fe1 C10 122.29(14) . . ?
C8 Fe1 C10 68.09(14) . . ?
C1 Fe1 C3 69.50(13) . . ?
C2 Fe1 C3 40.88(13) . . ?
C6 Fe1 C3 154.62(15) . . ?
C7 Fe1 C3 119.95(14) . . ?
C5 Fe1 C3 68.34(13) . . ?
C8 Fe1 C3 107.55(13) . . ?
C10 Fe1 C3 163.02(14) . . ?
C1 Fe1 C9 125.01(14) . . ?
C2 Fe1 C9 110.36(13) . . ?
C6 Fe1 C9 68.40(14) . . ?
C7 Fe1 C9 68.34(14) . . ?
C5 Fe1 C9 159.78(15) . . ?
C8 Fe1 C9 40.43(15) . . ?
C10 Fe1 C9 40.56(14) . . ?
C3 Fe1 C9 125.62(14) . . ?
C1 Fe1 C4 68.83(13) . . ?
C2 Fe1 C4 68.65(13) . . ?
C6 Fe1 C4 119.08(14) . . ?
C7 Fe1 C4 104.34(14) . . ?
C5 Fe1 C4 40.33(13) . . ?
C8 Fe1 C4 121.90(14) . . ?
C10 Fe1 C4 156.16(14) . . ?
C3 Fe1 C4 40.30(13) . . ?
C9 Fe1 C4 159.70(15) . . ?
C12 Fe2 C11 42.08(12) . . ?
C12 Fe2 C19 158.27(14) . . ?
C11 Fe2 C19 121.63(13) . . ?
C12 Fe2 C18 159.38(13) . . ?
C11 Fe2 C18 157.34(13) . . ?
C19 Fe2 C18 40.48(14) . . ?
C12 Fe2 C20 122.10(14) . . ?
C11 Fe2 C20 107.28(14) . . ?
C19 Fe2 C20 40.51(14) . . ?
C18 Fe2 C20 68.13(14) . . ?
C12 Fe2 C17 123.09(13) . . ?
C11 Fe2 C17 160.77(14) . . ?
C19 Fe2 C17 68.02(13) . . ?
C18 Fe2 C17 40.22(13) . . ?
C20 Fe2 C17 68.32(14) . . ?
C12 Fe2 C16 107.15(13) . . ?
C11 Fe2 C16 124.00(14) . . ?
C19 Fe2 C16 68.10(13) . . ?
C18 Fe2 C16 67.92(14) . . ?
C20 Fe2 C16 40.67(13) . . ?
C17 Fe2 C16 40.57(14) . . ?
C12 Fe2 C13 41.00(13) . . ?
C11 Fe2 C13 69.14(13) . . ?
C19 Fe2 C13 159.51(15) . . ?
C18 Fe2 C13 123.39(13) . . ?
C20 Fe2 C13 158.48(14) . . ?
C17 Fe2 C13 107.69(13) . . ?
C16 Fe2 C13 122.58(14) . . ?
C12 Fe2 C15 69.50(13) . . ?
C11 Fe2 C15 41.04(13) . . ?
C19 Fe2 C15 107.67(13) . . ?
C18 Fe2 C15 121.79(13) . . ?
C20 Fe2 C15 124.11(14) . . ?
C17 Fe2 C15 156.93(15) . . ?
C16 Fe2 C15 160.93(14) . . ?
C13 Fe2 C15 67.95(13) . . ?
C12 Fe2 C14 68.75(13) . . ?
C11 Fe2 C14 68.69(13) . . ?
C19 Fe2 C14 123.84(14) . . ?
C18 Fe2 C14 107.70(14) . . ?
C20 Fe2 C14 160.23(14) . . ?
C17 Fe2 C14 121.85(14) . . ?
C16 Fe2 C14 157.54(14) . . ?
C13 Fe2 C14 40.00(13) . . ?
C15 Fe2 C14 40.29(13) . . ?
C21 Fe3 C22 41.98(12) . . ?
C21 Fe3 C23 69.25(13) . . ?
C22 Fe3 C23 40.75(13) . . ?
C21 Fe3 C30 119.71(14) . . ?
C22 Fe3 C30 156.35(16) . . ?
C23 Fe3 C30 161.22(15) . . ?
C21 Fe3 C29 153.27(13) . . ?
C22 Fe3 C29 162.29(15) . . ?
C23 Fe3 C29 124.24(14) . . ?
C30 Fe3 C29 40.61(16) . . ?
C21 Fe3 C25 41.00(12) . . ?
C22 Fe3 C25 69.32(12) . . ?
C23 Fe3 C25 68.35(13) . . ?
C30 Fe3 C25 106.69(14) . . ?
C29 Fe3 C25 117.82(13) . . ?
C21 Fe3 C28 165.27(13) . . ?
C22 Fe3 C28 126.28(13) . . ?
C23 Fe3 C28 107.39(13) . . ?
C30 Fe3 C28 68.13(14) . . ?
C29 Fe3 C28 40.51(13) . . ?
C25 Fe3 C28 152.44(14) . . ?
C21 Fe3 C26 109.03(14) . . ?
C22 Fe3 C26 122.13(14) . . ?
C23 Fe3 C26 156.50(14) . . ?
C30 Fe3 C26 40.56(15) . . ?
C29 Fe3 C26 68.20(15) . . ?
C25 Fe3 C26 126.66(14) . . ?
C28 Fe3 C26 67.99(14) . . ?
C21 Fe3 C27 128.30(13) . . ?
C22 Fe3 C27 109.57(13) . . ?
C23 Fe3 C27 121.16(14) . . ?
C30 Fe3 C27 68.03(14) . . ?
C29 Fe3 C27 67.93(13) . . ?
C25 Fe3 C27 165.11(15) . . ?
C28 Fe3 C27 40.21(13) . . ?
C26 Fe3 C27 40.44(14) . . ?
C21 Fe3 C24 68.69(13) . . ?
C22 Fe3 C24 68.68(13) . . ?
C23 Fe3 C24 40.53(13) . . ?
C30 Fe3 C24 124.17(14) . . ?
C29 Fe3 C24 105.55(14) . . ?
C25 Fe3 C24 40.28(14) . . ?
C28 Fe3 C24 118.70(14) . . ?
C26 Fe3 C24 162.39(14) . . ?
C27 Fe3 C24 154.25(15) . . ?
C5 C1 C2 107.1(3) . . ?
C5 C1 B1 130.5(3) . . ?
C2 C1 B1 120.6(3) . . ?
C5 C1 Fe1 70.24(17) . . ?
C2 C1 Fe1 69.33(16) . . ?
B1 C1 Fe1 113.6(2) . . ?
C3 C2 C1 107.1(3) . . ?
C3 C2 B2 130.9(3) . . ?
C1 C2 B2 120.3(3) . . ?
C3 C2 Fe1 70.35(17) . . ?
C1 C2 Fe1 68.46(16) . . ?
B2 C2 Fe1 114.7(2) . . ?
C4 C3 C2 108.5(3) . . ?
C4 C3 Fe1 70.26(19) . . ?
C2 C3 Fe1 68.77(17) . . ?
C4 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
Fe1 C3 H3 125.7 . . ?
C5 C4 C3 108.5(3) . . ?
C5 C4 Fe1 68.96(19) . . ?
C3 C4 Fe1 69.43(19) . . ?
C5 C4 H4 125.7 . . ?
C3 C4 H4 125.7 . . ?
Fe1 C4 H4 125.7 . . ?
C4 C5 C1 108.7(3) . . ?
C4 C5 Fe1 70.71(18) . . ?
C1 C5 Fe1 68.66(18) . . ?
C4 C5 H5 125.6 . . ?
C1 C5 H5 125.6 . . ?
Fe1 C5 H5 125.6 . . ?
C7 C6 C10 108.1(3) . . ?
C7 C6 Fe1 69.82(18) . . ?
C10 C6 Fe1 69.95(19) . . ?
C7 C6 H6 125.9 . . ?
C10 C6 H6 125.9 . . ?
Fe1 C6 H6 125.9 . . ?
C6 C7 C8 108.0(3) . . ?
C6 C7 Fe1 69.75(18) . . ?
C8 C7 Fe1 69.76(17) . . ?
C6 C7 H7 126.0 . . ?
C8 C7 H7 126.0 . . ?
Fe1 C7 H7 126.0 . . ?
C9 C8 C7 108.3(3) . . ?
C9 C8 Fe1 70.20(18) . . ?
C7 C8 Fe1 69.52(18) . . ?
C9 C8 H8 125.8 . . ?
C7 C8 H8 125.8 . . ?
Fe1 C8 H8 125.8 . . ?
C8 C9 C10 107.6(3) . . ?
C8 C9 Fe1 69.37(18) . . ?
C10 C9 Fe1 69.48(19) . . ?
C8 C9 H9 126.2 . . ?
C10 C9 H9 126.2 . . ?
Fe1 C9 H9 126.2 . . ?
C9 C10 C6 108.0(3) . . ?
C9 C10 Fe1 70.0(2) . . ?
C6 C10 Fe1 69.3(2) . . ?
C9 C10 H10 126.0 . . ?
C6 C10 H10 126.0 . . ?
Fe1 C10 H10 126.0 . . ?
C15 C11 C12 107.2(3) . . ?
C15 C11 B1 130.7(3) . . ?
C12 C11 B1 120.4(3) . . ?
C15 C11 Fe2 70.27(17) . . ?
C12 C11 Fe2 68.89(16) . . ?
B1 C11 Fe2 114.5(2) . . ?
C13 C12 C11 106.7(3) . . ?
C13 C12 B2 131.2(3) . . ?
C11 C12 B2 120.3(3) . . ?
C13 C12 Fe2 70.32(17) . . ?
C11 C12 Fe2 69.03(16) . . ?
B2 C12 Fe2 113.5(2) . . ?
C14 C13 C12 109.2(3) . . ?
C14 C13 Fe2 70.62(19) . . ?
C12 C13 Fe2 68.68(18) . . ?
C14 C13 H13 125.4 . . ?
C12 C13 H13 125.4 . . ?
Fe2 C13 H13 125.4 . . ?
C13 C14 C15 108.4(3) . . ?
C13 C14 Fe2 69.39(19) . . ?
C15 C14 Fe2 69.3(2) . . ?
C13 C14 H14 125.8 . . ?
C15 C14 H14 125.8 . . ?
Fe2 C14 H14 125.8 . . ?
C14 C15 C11 108.4(3) . . ?
C14 C15 Fe2 70.42(18) . . ?
C11 C15 Fe2 68.69(17) . . ?
C14 C15 H15 125.8 . . ?
C11 C15 H15 125.8 . . ?
Fe2 C15 H15 125.8 . . ?
C17 C16 C20 107.9(3) . . ?
C17 C16 Fe2 69.6(2) . . ?
C20 C16 Fe2 69.57(19) . . ?
C17 C16 H16 126.1 . . ?
C20 C16 H16 126.1 . . ?
Fe2 C16 H16 126.1 . . ?
C18 C17 C16 108.0(3) . . ?
C18 C17 Fe2 69.72(18) . . ?
C16 C17 Fe2 69.81(18) . . ?
C18 C17 H17 126.0 . . ?
C16 C17 H17 126.0 . . ?
Fe2 C17 H17 126.0 . . ?
C17 C18 C19 108.3(3) . . ?
C17 C18 Fe2 70.06(18) . . ?
C19 C18 Fe2 69.54(17) . . ?
C17 C18 H18 125.8 . . ?
C19 C18 H18 125.8 . . ?
Fe2 C18 H18 125.8 . . ?
C18 C19 C20 108.3(3) . . ?
C18 C19 Fe2 69.98(18) . . ?
C20 C19 Fe2 70.13(18) . . ?
C18 C19 H19 125.8 . . ?
C20 C19 H19 125.8 . . ?
Fe2 C19 H19 125.8 . . ?
C19 C20 C16 107.5(3) . . ?
C19 C20 Fe2 69.36(19) . . ?
C16 C20 Fe2 69.76(19) . . ?
C19 C20 H20 126.3 . . ?
C16 C20 H20 126.3 . . ?
Fe2 C20 H20 126.3 . . ?
C25 C21 C22 107.1(3) . . ?
C25 C21 B3 131.0(3) . . ?
C22 C21 B3 121.3(3) . . ?
C25 C21 Fe3 69.93(17) . . ?
C22 C21 Fe3 69.16(16) . . ?
B3 C21 Fe3 118.9(2) . . ?
C23 C22 C21 107.1(3) . . ?
C23 C22 B3 132.3(3) . 2_766 ?
C21 C22 B3 119.6(3) . 2_766 ?
C23 C22 Fe3 69.75(17) . . ?
C21 C22 Fe3 68.86(16) . . ?
B3 C22 Fe3 117.1(2) 2_766 . ?
C22 C23 C24 109.0(3) . . ?
C22 C23 Fe3 69.50(18) . . ?
C24 C23 Fe3 70.51(19) . . ?
C22 C23 H23 125.5 . . ?
C24 C23 H23 125.5 . . ?
Fe3 C23 H23 125.5 . . ?
C25 C24 C23 108.1(3) . . ?
C25 C24 Fe3 69.23(18) . . ?
C23 C24 Fe3 68.96(19) . . ?
C25 C24 H24 125.9 . . ?
C23 C24 H24 125.9 . . ?
Fe3 C24 H24 125.9 . . ?
C24 C25 C21 108.8(3) . . ?
C24 C25 Fe3 70.50(18) . . ?
C21 C25 Fe3 69.08(17) . . ?
C24 C25 H25 125.6 . . ?
C21 C25 H25 125.6 . . ?
Fe3 C25 H25 125.6 . . ?
C30 C26 C27 107.5(3) . . ?
C30 C26 Fe3 69.0(2) . . ?
C27 C26 Fe3 69.8(2) . . ?
C30 C26 H26 126.3 . . ?
C27 C26 H26 126.3 . . ?
Fe3 C26 H26 126.3 . . ?
C28 C27 C26 108.2(3) . . ?
C28 C27 Fe3 69.59(18) . . ?
C26 C27 Fe3 69.73(19) . . ?
C28 C27 H27 125.9 . . ?
C26 C27 H27 125.9 . . ?
Fe3 C27 H27 125.9 . . ?
C27 C28 C29 108.1(3) . . ?
C27 C28 Fe3 70.20(18) . . ?
C29 C28 Fe3 69.35(17) . . ?
C27 C28 H28 125.9 . . ?
C29 C28 H28 125.9 . . ?
Fe3 C28 H28 125.9 . . ?
C30 C29 C28 108.0(3) . . ?
C30 C29 Fe3 69.67(19) . . ?
C28 C29 Fe3 70.14(18) . . ?
C30 C29 H29 126.0 . . ?
C28 C29 H29 126.0 . . ?
Fe3 C29 H29 126.0 . . ?
C29 C30 C26 108.2(3) . . ?
C29 C30 Fe3 69.72(19) . . ?
C26 C30 Fe3 70.4(2) . . ?
C29 C30 H30 125.9 . . ?
C26 C30 H30 125.9 . . ?
Fe3 C30 H30 125.9 . . ?
C12 B2 C2 119.4(3) . . ?
C12 B2 Cl2 120.0(3) . . ?
C2 B2 Cl2 120.6(3) . . ?
C21 B3 C22 119.2(3) . 2_766 ?
C21 B3 Cl3 120.0(2) . . ?
C22 B3 Cl3 120.9(3) 2_766 . ?
C1 B1 C11 119.0(3) . . ?
C1 B1 Cl1 120.6(3) . . ?
C11 B1 Cl1 120.4(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
Fe1 C1 2.026(3) . ?
Fe1 C2 2.038(3) . ?
Fe1 C6 2.045(3) . ?
Fe1 C7 2.046(3) . ?
Fe1 C5 2.047(3) . ?
Fe1 C8 2.049(3) . ?
Fe1 C10 2.054(4) . ?
Fe1 C3 2.059(3) . ?
Fe1 C9 2.060(3) . ?
Fe1 C4 2.070(3) . ?
Fe2 C12 2.037(3) . ?
Fe2 C11 2.039(3) . ?
Fe2 C19 2.046(3) . ?
Fe2 C18 2.051(3) . ?
Fe2 C20 2.056(3) . ?
Fe2 C17 2.056(3) . ?
Fe2 C16 2.058(3) . ?
Fe2 C13 2.059(3) . ?
Fe2 C15 2.060(3) . ?
Fe2 C14 2.075(3) . ?
Fe3 C21 2.039(3) . ?
Fe3 C22 2.043(3) . ?
Fe3 C23 2.047(3) . ?
Fe3 C30 2.047(4) . ?
Fe3 C29 2.048(3) . ?
Fe3 C25 2.050(3) . ?
Fe3 C28 2.059(3) . ?
Fe3 C26 2.065(4) . ?
Fe3 C27 2.067(3) . ?
Fe3 C24 2.067(3) . ?
Cl1 B1 1.783(3) . ?
Cl2 B2 1.784(3) . ?
Cl3 B3 1.781(4) . ?
C1 C5 1.430(5) . ?
C1 C2 1.463(4) . ?
C1 B1 1.526(5) . ?
C2 C3 1.431(5) . ?
C2 B2 1.533(5) . ?
C3 C4 1.423(5) . ?
C3 H3 1.0000 . ?
C4 C5 1.420(5) . ?
C4 H4 1.0000 . ?
C5 H5 1.0000 . ?
C6 C7 1.414(5) . ?
C6 C10 1.427(5) . ?
C6 H6 1.0000 . ?
C7 C8 1.425(5) . ?
C7 H7 1.0000 . ?
C8 C9 1.420(5) . ?
C8 H8 1.0000 . ?
C9 C10 1.426(5) . ?
C9 H9 1.0000 . ?
C10 H10 1.0000 . ?
C11 C15 1.437(5) . ?
C11 C12 1.463(4) . ?
C11 B1 1.543(5) . ?
C12 C13 1.434(5) . ?
C12 B2 1.528(5) . ?
C13 C14 1.414(5) . ?
C13 H13 1.0000 . ?
C14 C15 1.424(5) . ?
C14 H14 1.0000 . ?
C15 H15 1.0000 . ?
C16 C17 1.426(5) . ?
C16 C20 1.430(5) . ?
C16 H16 1.0000 . ?
C17 C18 1.412(5) . ?
C17 H17 1.0000 . ?
C18 C19 1.417(5) . ?
C18 H18 1.0000 . ?
C19 C20 1.420(5) . ?
C19 H19 1.0000 . ?
C20 H20 1.0000 . ?
C21 C25 1.432(4) . ?
C21 C22 1.462(4) . ?
C21 B3 1.526(5) . ?
C22 C23 1.424(5) . ?
C22 B3 1.534(4) 2_766 ?
C23 C24 1.425(5) . ?
C23 H23 1.0000 . ?
C24 C25 1.418(5) . ?
C24 H24 1.0000 . ?
C25 H25 1.0000 . ?
C26 C30 1.426(5) . ?
C26 C27 1.428(5) . ?
C26 H26 1.0000 . ?
C27 C28 1.418(5) . ?
C27 H27 1.0000 . ?
C28 C29 1.422(5) . ?
C28 H28 1.0000 . ?
C29 C30 1.421(5) . ?
C29 H29 1.0000 . ?
C30 H30 1.0000 . ?
B3 C22 1.534(5) 2_766 ?
