#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:07:28 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179741 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/37/7003700.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_7003700
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         'C38 H38 B2 Fe2, C H Cl3'
_chemical_formula_sum            'C39 H39 B2 Cl3 Fe2'
_chemical_formula_weight         747.37
_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                90.4950(10)
_cell_angle_beta                 103.3200(10)
_cell_angle_gamma                114.8210(10)
_cell_formula_units_Z            2
_cell_length_a                   11.2730(2)
_cell_length_b                   11.9306(2)
_cell_length_c                   14.7300(2)
_cell_measurement_reflns_used    5483
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.31
_cell_measurement_theta_min      4.11
_cell_volume                     1737.22(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.915
_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  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0425
_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       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10934
_diffrn_reflns_theta_full        59.99
_diffrn_reflns_theta_max         59.99
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    9.018
_exptl_absorpt_correction_T_max  0.582
_exptl_absorpt_correction_T_min  0.188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Blessing, 1995)'
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLADE
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         4720
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0999P)²+1.3226P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1468
_refine_ls_wR_factor_ref         0.1595
_reflns_number_gt                3856
_reflns_number_total             4720
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b718789k.txt
_cod_data_source_block           3Mes
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to
'constr' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7003700
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
B1 B 0.9322(5) 0.9258(5) 0.3996(4) 0.0317(12) Uani 1 1 d . . .
B2 B 0.0998(5) 0.6170(4) -0.0340(3) 0.0261(11) Uani 1 1 d . . .
C1 C 0.9650(6) 0.6681(5) 0.5252(4) 0.0462(13) Uani 1 1 d . . .
H1 H 0.8897 0.6299 0.4669 0.055 Uiso 1 1 calc R . .
C2 C 1.0915(5) 0.6630(5) 0.5449(4) 0.0427(13) Uani 1 1 d . . .
H2 H 1.1223 0.6221 0.5017 0.051 Uiso 1 1 calc R . .
C3 C 1.1672(5) 0.7267(5) 0.6341(4) 0.0406(12) Uani 1 1 d . . .
H3 H 1.2609 0.7386 0.6658 0.049 Uiso 1 1 calc R . .
C4 C 1.0884(5) 0.7705(5) 0.6717(4) 0.0435(13) Uani 1 1 d . . .
H4 H 1.1163 0.8184 0.7350 0.052 Uiso 1 1 calc R . .
C5 C 0.9637(5) 0.7342(5) 0.6058(4) 0.0464(13) Uani 1 1 d . . .
H5 H 0.8870 0.7515 0.6139 0.056 Uiso 1 1 calc R . .
C6 C 1.0790(5) 0.9561(4) 0.4522(3) 0.0326(10) Uani 1 1 d . . .
C7 C 1.1713(5) 0.9123(5) 0.4300(3) 0.0383(12) Uani 1 1 d . . .
H7 H 1.1555 0.8608 0.3707 0.046 Uiso 1 1 calc R . .
C8 C 1.2888(5) 0.9536(5) 0.5077(4) 0.0379(11) Uani 1 1 d . . .
H8 H 1.3686 0.9354 0.5120 0.046 Uiso 1 1 calc R . .
C9 C 1.2712(5) 1.0213(4) 0.5780(3) 0.0336(11) Uani 1 1 d . . .
H9 H 1.3370 1.0593 0.6405 0.040 Uiso 1 1 calc R . .
C10 C 1.1429(4) 1.0264(4) 0.5461(3) 0.0302(10) Uani 1 1 d . . .
C11 C 0.8641(4) 0.8548(4) 0.2975(3) 0.0311(10) Uani 1 1 d . . .
C12 C 0.9211(5) 0.9030(4) 0.2217(3) 0.0323(11) Uani 1 1 d . . .
C13 C 0.8575(5) 0.8429(4) 0.1307(3) 0.0324(10) Uani 1 1 d . . .
H13 H 0.8979 0.8767 0.0813 0.039 Uiso 1 1 calc R . .
C14 C 0.7360(5) 0.7343(5) 0.1095(4) 0.0383(12) Uani 1 1 d . . .
C15 C 0.6820(5) 0.6868(5) 0.1831(4) 0.0394(12) Uani 1 1 d . . .
H15 H 0.6005 0.6123 0.1705 0.047 Uiso 1 1 calc R . .
C16 C 0.7424(5) 0.7442(4) 0.2757(3) 0.0344(11) Uani 1 1 d . . .
C17 C 1.0483(5) 1.0218(5) 0.2351(4) 0.0416(12) Uani 1 1 d . . .
H17A H 1.1241 1.0023 0.2337 0.062 Uiso 1 1 calc R . .
H17B H 1.0670 1.0686 0.2958 0.062 Uiso 1 1 calc R . .
H17C H 1.0366 1.0720 0.1845 0.062 Uiso 1 1 calc R . .
C18 C 0.6680(6) 0.6769(6) 0.0097(4) 0.0560(16) Uani 1 1 d . . .
H18A H 0.5940 0.5949 0.0081 0.084 Uiso 1 1 calc R . .
H18B H 0.7338 0.6679 -0.0196 0.084 Uiso 1 1 calc R . .
H18C H 0.6319 0.7304 -0.0249 0.084 Uiso 1 1 calc R . .
C19 C 0.6732(5) 0.6820(5) 0.3507(4) 0.0447(13) Uani 1 1 d . . .
H19A H 0.7324 0.7226 0.4129 0.067 Uiso 1 1 calc R . .
H19B H 0.6546 0.5939 0.3453 0.067 Uiso 1 1 calc R . .
H19C H 0.5880 0.6892 0.3422 0.067 Uiso 1 1 calc R . .
C20 C 0.0474(5) 0.6595(4) 0.2137(3) 0.0341(11) Uani 1 1 d . . .
H20 H -0.0363 0.6595 0.1720 0.041 Uiso 1 1 calc R . .
C21 C 0.1817(5) 0.7477(4) 0.2206(3) 0.0348(11) Uani 1 1 d . . .
H21 H 0.2095 0.8208 0.1844 0.042 Uiso 1 1 calc R . .
C22 C 0.2698(5) 0.7148(4) 0.2873(3) 0.0376(11) Uani 1 1 d . . .
H22 H 0.3707 0.7607 0.3068 0.045 Uiso 1 1 calc R . .
C23 C 0.1898(5) 0.6051(5) 0.3223(3) 0.0385(12) Uani 1 1 d . . .
H23 H 0.2243 0.5603 0.3708 0.046 Uiso 1 1 calc R . .
C24 C 0.0524(5) 0.5718(5) 0.2768(3) 0.0373(12) Uani 1 1 d . . .
H24 H -0.0274 0.4985 0.2871 0.045 Uiso 1 1 calc R . .
C25 C 0.1489(4) 0.5427(4) 0.0394(3) 0.0269(10) Uani 1 1 d . . .
C26 C 0.2811(4) 0.5715(4) 0.0975(3) 0.0279(10) Uani 1 1 d . . .
H26 H 0.3667 0.6436 0.0939 0.033 Uiso 1 1 calc R . .
C27 C 0.2709(5) 0.4817(4) 0.1619(3) 0.0316(10) Uani 1 1 d . . .
H27 H 0.3477 0.4796 0.2108 0.038 Uiso 1 1 calc R . .
C28 C 0.1322(5) 0.3964(4) 0.1455(3) 0.0317(10) Uani 1 1 d . . .
H28 H 0.0952 0.3242 0.1813 0.038 Uiso 1 1 calc R . .
C29 C 0.0539(4) 0.4320(4) 0.0700(3) 0.0277(10) Uani 1 1 d . . .
C30 C 0.2037(4) 0.7368(4) -0.0658(3) 0.0288(10) Uani 1 1 d . . .
C31 C 0.3002(4) 0.7318(4) -0.1108(3) 0.0289(10) Uani 1 1 d . . .
C32 C 0.3924(4) 0.8402(4) -0.1350(3) 0.0325(11) Uani 1 1 d . . .
H32 H 0.4579 0.8354 -0.1635 0.039 Uiso 1 1 calc R . .
C33 C 0.3931(4) 0.9561(4) -0.1191(3) 0.0341(11) Uani 1 1 d . . .
C34 C 0.2968(4) 0.9591(4) -0.0752(3) 0.0322(10) Uani 1 1 d . . .
H34 H 0.2953 1.0366 -0.0626 0.039 Uiso 1 1 calc R . .
C35 C 0.2031(4) 0.8531(4) -0.0493(3) 0.0304(10) Uani 1 1 d . . .
C36 C 0.3042(5) 0.6105(4) -0.1356(4) 0.0359(11) Uani 1 1 d . . .
H36A H 0.2432 0.5723 -0.1978 0.054 Uiso 1 1 calc R . .
H36B H 0.2754 0.5542 -0.0888 0.054 Uiso 1 1 calc R . .
H36C H 0.3967 0.6264 -0.1362 0.054 Uiso 1 1 calc R . .
C37 C 0.4913(5) 1.0719(5) -0.1463(4) 0.0444(13) Uani 1 1 d . . .
H37A H 0.4447 1.1220 -0.1730 0.067 Uiso 1 1 calc R . .
H37B H 0.5297 1.0500 -0.1931 0.067 Uiso 1 1 calc R . .
H37C H 0.5641 1.1199 -0.0906 0.067 Uiso 1 1 calc R . .
C38 C 0.1066(5) 0.8694(4) -0.0011(3) 0.0360(11) Uani 1 1 d . . .
H38A H 0.1552 0.9445 0.0444 0.054 Uiso 1 1 calc R . .
H38B H 0.0676 0.7969 0.0317 0.054 Uiso 1 1 calc R . .
H38C H 0.0341 0.8775 -0.0479 0.054 Uiso 1 1 calc R . .
C39 C 0.5963(10) 0.8008(10) 0.6071(8) 0.054(3) Uani 0.643(4) 1 d P . .
H39 H 0.6736 0.8486 0.5795 0.064 Uiso 0.643(4) 1 calc PR . .
C39A C 0.588(2) 0.726(2) 0.5928(15) 0.063(5) Uani 0.357(4) 1 d P . .
H39A H 0.6702 0.7925 0.5791 0.076 Uiso 0.357(4) 1 calc PR . .
Cl1 Cl 0.45176(16) 0.72526(16) 0.51632(13) 0.0715(5) Uani 1 1 d . . .
Cl2 Cl 0.6346(3) 0.6942(3) 0.6746(3) 0.1025(18) Uani 0.643(4) 1 d P . .
Cl3 Cl 0.5747(2) 0.9052(3) 0.67749(16) 0.0656(9) Uani 0.643(4) 1 d P . .
Cl2A Cl 0.6015(8) 0.7510(9) 0.7121(5) 0.123(3) Uani 0.357(4) 1 d P . .
Cl3A Cl 0.5899(5) 0.5828(5) 0.5667(4) 0.0785(19) Uani 0.357(4) 1 d P . .
Fe1 Fe 1.11761(7) 0.84536(7) 0.54945(5) 0.0317(2) Uani 1 1 d . . .
Fe2 Fe 0.15776(6) 0.57296(6) 0.17948(5) 0.0262(2) 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
C6 B1 C10 114.9(4) . 2_776 ?
C6 B1 C11 122.9(4) . . ?
C10 B1 C11 122.1(4) 2_776 . ?
C29 B2 C25 115.4(4) 2_565 . ?
C29 B2 C30 123.4(4) 2_565 . ?
C25 B2 C30 121.1(4) . . ?
C2 C1 C5 107.0(5) . . ?
C2 C1 Fe1 70.5(3) . . ?
C5 C1 Fe1 69.7(3) . . ?
C2 C1 H1 126.5 . . ?
C5 C1 H1 126.5 . . ?
Fe1 C1 H1 126.5 . . ?
C3 C2 C1 108.5(4) . . ?
C3 C2 Fe1 69.9(3) . . ?
C1 C2 Fe1 69.3(3) . . ?
C3 C2 H2 125.7 . . ?
C1 C2 H2 125.7 . . ?
Fe1 C2 H2 125.7 . . ?
C2 C3 C4 108.2(5) . . ?
C2 C3 Fe1 70.5(3) . . ?
C4 C3 Fe1 69.6(3) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 H3 125.9 . . ?
Fe1 C3 H3 125.9 . . ?
C5 C4 C3 108.3(5) . . ?
C5 C4 Fe1 70.1(3) . . ?
C3 C4 Fe1 70.4(3) . . ?
C5 C4 H4 125.8 . . ?
C3 C4 H4 125.8 . . ?
Fe1 C4 H4 125.8 . . ?
C4 C5 C1 108.0(5) . . ?
C4 C5 Fe1 70.0(3) . . ?
C1 C5 Fe1 69.6(3) . . ?
C4 C5 H5 126.0 . . ?
C1 C5 H5 126.0 . . ?
Fe1 C5 H5 126.0 . . ?
C7 C6 C10 107.1(4) . . ?
C7 C6 B1 130.1(4) . . ?
C10 C6 B1 122.3(4) . . ?
C7 C6 Fe1 69.5(3) . . ?
C10 C6 Fe1 69.3(3) . . ?
B1 C6 Fe1 120.1(3) . . ?
C8 C7 C6 108.5(4) . . ?
C8 C7 Fe1 69.8(3) . . ?
C6 C7 Fe1 69.5(3) . . ?
C8 C7 H7 125.8 . . ?
C6 C7 H7 125.8 . . ?
Fe1 C7 H7 125.8 . . ?
C9 C8 C7 108.5(4) . . ?
C9 C8 Fe1 69.4(3) . . ?
C7 C8 Fe1 69.4(3) . . ?
C9 C8 H8 125.8 . . ?
C7 C8 H8 125.8 . . ?
Fe1 C8 H8 125.8 . . ?
C8 C9 C10 109.3(4) . . ?
C8 C9 Fe1 70.5(3) . . ?
C10 C9 Fe1 70.0(3) . . ?
C8 C9 H9 125.3 . . ?
C10 C9 H9 125.3 . . ?
Fe1 C9 H9 125.3 . . ?
C9 C10 C6 106.7(4) . . ?
C9 C10 B1 129.8(4) . 2_776 ?
C6 C10 B1 122.8(4) . 2_776 ?
C9 C10 Fe1 68.9(3) . . ?
C6 C10 Fe1 68.9(3) . . ?
B1 C10 Fe1 119.6(3) 2_776 . ?
C16 C11 C12 117.0(4) . . ?
C16 C11 B1 122.4(4) . . ?
C12 C11 B1 120.6(4) . . ?
C13 C12 C11 120.5(4) . . ?
C13 C12 C17 117.2(4) . . ?
C11 C12 C17 122.2(4) . . ?
C12 C13 C14 122.2(4) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C15 C14 C13 117.2(4) . . ?
C15 C14 C18 122.7(5) . . ?
C13 C14 C18 120.1(5) . . ?
C14 C15 C16 122.5(5) . . ?
C14 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C15 C16 C11 120.6(4) . . ?
C15 C16 C19 117.4(4) . . ?
C11 C16 C19 122.0(4) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C24 107.9(4) . . ?
C21 C20 Fe2 69.8(3) . . ?
C24 C20 Fe2 70.0(3) . . ?
C21 C20 H20 126.1 . . ?
C24 C20 H20 126.1 . . ?
Fe2 C20 H20 126.1 . . ?
C22 C21 C20 108.3(4) . . ?
C22 C21 Fe2 70.0(3) . . ?
C20 C21 Fe2 70.0(3) . . ?
C22 C21 H21 125.8 . . ?
C20 C21 H21 125.8 . . ?
Fe2 C21 H21 125.8 . . ?
C21 C22 C23 108.0(4) . . ?
C21 C22 Fe2 69.9(3) . . ?
C23 C22 Fe2 69.8(3) . . ?
C21 C22 H22 126.0 . . ?
C23 C22 H22 126.0 . . ?
Fe2 C22 H22 126.0 . . ?
C24 C23 C22 107.6(4) . . ?
C24 C23 Fe2 70.0(3) . . ?
C22 C23 Fe2 69.7(3) . . ?
C24 C23 H23 126.2 . . ?
C22 C23 H23 126.2 . . ?
Fe2 C23 H23 126.2 . . ?
C20 C24 C23 108.2(4) . . ?
C20 C24 Fe2 69.8(2) . . ?
C23 C24 Fe2 69.7(3) . . ?
C20 C24 H24 125.9 . . ?
C23 C24 H24 125.9 . . ?
Fe2 C24 H24 125.9 . . ?
C26 C25 C29 107.2(4) . . ?
C26 C25 B2 130.5(4) . . ?
C29 C25 B2 121.8(4) . . ?
C26 C25 Fe2 68.9(2) . . ?
C29 C25 Fe2 68.9(2) . . ?
B2 C25 Fe2 120.8(3) . . ?
C27 C26 C25 108.9(4) . . ?
C27 C26 Fe2 69.7(2) . . ?
C25 C26 Fe2 70.3(2) . . ?
C27 C26 H26 125.5 . . ?
C25 C26 H26 125.5 . . ?
Fe2 C26 H26 125.5 . . ?
C28 C27 C26 108.1(4) . . ?
C28 C27 Fe2 69.5(2) . . ?
C26 C27 Fe2 69.6(2) . . ?
C28 C27 H27 125.9 . . ?
C26 C27 H27 125.9 . . ?
Fe2 C27 H27 125.9 . . ?
C27 C28 C29 108.8(4) . . ?
C27 C28 Fe2 69.8(2) . . ?
C29 C28 Fe2 69.9(2) . . ?
C27 C28 H28 125.6 . . ?
C29 C28 H28 125.6 . . ?
Fe2 C28 H28 125.6 . . ?
C28 C29 C25 106.9(4) . . ?
C28 C29 B2 129.7(4) . 2_565 ?
C25 C29 B2 122.7(4) . 2_565 ?
C28 C29 Fe2 69.0(3) . . ?
C25 C29 Fe2 69.5(2) . . ?
B2 C29 Fe2 119.6(3) 2_565 . ?
C35 C30 C31 118.0(4) . . ?
C35 C30 B2 120.1(4) . . ?
C31 C30 B2 121.9(4) . . ?
C32 C31 C30 119.8(4) . . ?
C32 C31 C36 118.4(4) . . ?
C30 C31 C36 121.8(4) . . ?
C31 C32 C33 122.9(4) . . ?
C31 C32 H32 118.6 . . ?
C33 C32 H32 118.6 . . ?
C32 C33 C34 116.5(4) . . ?
C32 C33 C37 122.6(4) . . ?
C34 C33 C37 120.9(5) . . ?
C35 C34 C33 122.7(4) . . ?
C35 C34 H34 118.7 . . ?
C33 C34 H34 118.7 . . ?
C34 C35 C30 120.1(4) . . ?
C34 C35 C38 117.4(4) . . ?
C30 C35 C38 122.5(4) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Cl1 C39 Cl3 109.7(5) . . ?
Cl1 C39 Cl2 111.1(6) . . ?
Cl3 C39 Cl2 110.3(7) . . ?
Cl1 C39 H39 108.6 . . ?
Cl3 C39 H39 108.6 . . ?
Cl2 C39 H39 108.6 . . ?
Cl2A C39A H39A 107.5 . . ?
Cl3A C39A H39A 107.5 . . ?
C9 Fe1 C4 110.4(2) . . ?
C9 Fe1 C1 178.2(2) . . ?
C4 Fe1 C1 67.8(2) . . ?
C9 Fe1 C5 138.0(2) . . ?
C4 Fe1 C5 39.9(2) . . ?
C1 Fe1 C5 40.7(2) . . ?
C9 Fe1 C7 68.4(2) . . ?
C4 Fe1 C7 171.0(2) . . ?
C1 Fe1 C7 113.3(2) . . ?
C5 Fe1 C7 146.2(2) . . ?
C9 Fe1 C6 69.43(19) . . ?
C4 Fe1 C6 147.7(2) . . ?
C1 Fe1 C6 112.2(2) . . ?
C5 Fe1 C6 118.1(2) . . ?
C7 Fe1 C6 41.03(19) . . ?
C9 Fe1 C8 40.09(19) . . ?
C4 Fe1 C8 132.8(2) . . ?
C1 Fe1 C8 140.9(2) . . ?
C5 Fe1 C8 172.5(2) . . ?
C7 Fe1 C8 40.8(2) . . ?
C6 Fe1 C8 69.03(19) . . ?
C9 Fe1 C10 41.14(18) . . ?
C4 Fe1 C10 116.2(2) . . ?
C1 Fe1 C10 139.6(2) . . ?
C5 Fe1 C10 114.58(19) . . ?
C7 Fe1 C10 69.27(19) . . ?
C6 Fe1 C10 41.79(18) . . ?
C8 Fe1 C10 68.70(19) . . ?
C9 Fe1 C3 111.0(2) . . ?
C4 Fe1 C3 40.1(2) . . ?
C1 Fe1 C3 67.5(2) . . ?
C5 Fe1 C3 67.2(2) . . ?
C7 Fe1 C3 131.3(2) . . ?
C6 Fe1 C3 172.12(19) . . ?
C8 Fe1 C3 106.0(2) . . ?
C10 Fe1 C3 143.2(2) . . ?
C9 Fe1 C2 139.2(2) . . ?
C4 Fe1 C2 67.0(2) . . ?
C1 Fe1 C2 40.2(2) . . ?
C5 Fe1 C2 67.3(2) . . ?
C7 Fe1 C2 107.7(2) . . ?
C6 Fe1 C2 135.2(2) . . ?
C8 Fe1 C2 109.7(2) . . ?
C10 Fe1 C2 176.81(19) . . ?
C3 Fe1 C2 39.6(2) . . ?
C28 Fe2 C26 68.59(18) . . ?
C28 Fe2 C27 40.69(18) . . ?
C26 Fe2 C27 40.70(18) . . ?
C28 Fe2 C21 176.88(19) . . ?
C26 Fe2 C21 113.94(18) . . ?
C27 Fe2 C21 140.13(19) . . ?
C28 Fe2 C22 137.9(2) . . ?
C26 Fe2 C22 108.18(18) . . ?
C27 Fe2 C22 108.66(19) . . ?
C21 Fe2 C22 40.2(2) . . ?
C28 Fe2 C23 109.2(2) . . ?
C26 Fe2 C23 132.41(19) . . ?
C27 Fe2 C23 105.4(2) . . ?
C21 Fe2 C23 67.8(2) . . ?
C22 Fe2 C23 40.5(2) . . ?
C28 Fe2 C20 138.38(18) . . ?
C26 Fe2 C20 145.49(18) . . ?
C27 Fe2 C20 173.00(19) . . ?
C21 Fe2 C20 40.26(18) . . ?
C22 Fe2 C20 67.70(19) . . ?
C23 Fe2 C20 67.8(2) . . ?
C28 Fe2 C29 41.07(18) . . ?
C26 Fe2 C29 69.20(17) . . ?
C27 Fe2 C29 69.06(18) . . ?
C21 Fe2 C29 141.00(19) . . ?
C22 Fe2 C29 177.32(18) . . ?
C23 Fe2 C29 140.89(19) . . ?
C20 Fe2 C29 114.72(18) . . ?
C28 Fe2 C24 109.63(19) . . ?
C26 Fe2 C24 172.24(19) . . ?
C27 Fe2 C24 133.2(2) . . ?
C21 Fe2 C24 67.61(19) . . ?
C22 Fe2 C24 67.74(19) . . ?
C23 Fe2 C24 40.3(2) . . ?
C20 Fe2 C24 40.24(19) . . ?
C29 Fe2 C24 114.80(18) . . ?
C28 Fe2 C25 69.14(18) . . ?
C26 Fe2 C25 40.77(17) . . ?
C27 Fe2 C25 68.82(18) . . ?
C21 Fe2 C25 113.95(18) . . ?
C22 Fe2 C25 136.62(18) . . ?
C23 Fe2 C25 173.16(19) . . ?
C20 Fe2 C25 118.04(18) . . ?
C29 Fe2 C25 41.58(17) . . ?
C24 Fe2 C25 146.47(19) . . ?
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
B1 C6 1.541(7) . ?
B1 C10 1.546(7) 2_776 ?
B1 C11 1.571(7) . ?
B2 C29 1.531(7) 2_565 ?
B2 C25 1.554(7) . ?
B2 C30 1.579(7) . ?
C1 C2 1.415(8) . ?
C1 C5 1.426(8) . ?
C1 Fe1 2.052(5) . ?
C1 H1 1.0000 . ?
C2 C3 1.398(7) . ?
C2 Fe1 2.068(5) . ?
C2 H2 1.0000 . ?
C3 C4 1.408(7) . ?
C3 Fe1 2.060(5) . ?
C3 H3 1.0000 . ?
C4 C5 1.400(8) . ?
C4 Fe1 2.050(5) . ?
C4 H4 1.0000 . ?
C5 Fe1 2.052(5) . ?
C5 H5 1.0000 . ?
C6 C7 1.439(7) . ?
C6 C10 1.467(6) . ?
C6 Fe1 2.053(5) . ?
C7 C8 1.432(7) . ?
C7 Fe1 2.052(5) . ?
C7 H7 1.0000 . ?
C8 C9 1.406(7) . ?
C8 Fe1 2.058(5) . ?
C8 H8 1.0000 . ?
C9 C10 1.442(7) . ?
C9 Fe1 2.044(5) . ?
C9 H9 1.0000 . ?
C10 B1 1.546(7) 2_776 ?
C10 Fe1 2.059(4) . ?
C11 C16 1.413(6) . ?
C11 C12 1.421(7) . ?
C12 C13 1.391(7) . ?
C12 C17 1.505(7) . ?
C13 C14 1.399(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.376(7) . ?
C14 C18 1.497(7) . ?
C15 C16 1.399(7) . ?
C15 H15 0.9500 . ?
C16 C19 1.518(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.414(7) . ?
C20 C24 1.415(7) . ?
C20 Fe2 2.056(4) . ?
C20 H20 1.0000 . ?
C21 C22 1.410(7) . ?
C21 Fe2 2.053(5) . ?
C21 H21 1.0000 . ?
C22 C23 1.424(7) . ?
C22 Fe2 2.054(5) . ?
C22 H22 1.0000 . ?
C23 C24 1.417(7) . ?
C23 Fe2 2.055(5) . ?
C23 H23 1.0000 . ?
C24 Fe2 2.058(4) . ?
C24 H24 1.0000 . ?
C25 C26 1.432(6) . ?
C25 C29 1.463(6) . ?
C25 Fe2 2.065(4) . ?
C26 C27 1.423(6) . ?
C26 Fe2 2.046(4) . ?
C26 H26 1.0000 . ?
C27 C28 1.422(6) . ?
C27 Fe2 2.047(4) . ?
C27 H27 1.0000 . ?
C28 C29 1.438(6) . ?
C28 Fe2 2.044(4) . ?
C28 H28 1.0000 . ?
C29 B2 1.531(7) 2_565 ?
C29 Fe2 2.057(4) . ?
C30 C35 1.411(6) . ?
C30 C31 1.418(6) . ?
C31 C32 1.389(6) . ?
C31 C36 1.511(6) . ?
C32 C33 1.396(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.397(7) . ?
C33 C37 1.492(7) . ?
C34 C35 1.391(6) . ?
C34 H34 0.9500 . ?
C35 C38 1.501(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 Cl1 1.731(11) . ?
C39 Cl3 1.742(12) . ?
C39 Cl2 1.754(10) . ?
C39 H39 1.0000 . ?
C39A Cl1 1.68(2) . ?
C39A Cl2A 1.74(2) . ?
C39A Cl3A 1.75(2) . ?
C39A H39A 1.0000 . ?
