#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:01:31 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179910 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/06/7020667.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_7020667
loop_
_publ_author_name
'Thilagar, Pakkirisamy'
'Murillo, Didier'
'Chen, Jiawei'
'Jäkle, Frieder'
_publ_section_title
;
 Synthesis and supramolecular assembly of the bifunctional borinic acid
 [1,2-fcB(OH)]2.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              665
_journal_page_last               670
_journal_paper_doi               10.1039/c2dt31625k
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C20 H18 B2 Fe2 O2, C3 H6 O '
_chemical_formula_sum            'C23 H24 B2 Fe2 O3'
_chemical_formula_weight         481.74
_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                100.0450(10)
_cell_angle_beta                 116.1300(10)
_cell_angle_gamma                106.5510(10)
_cell_formula_units_Z            2
_cell_length_a                   10.6092(2)
_cell_length_b                   10.8863(3)
_cell_length_c                   10.9983(2)
_cell_measurement_reflns_used    6689
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.51
_cell_measurement_theta_min      4.52
_cell_volume                     1024.66(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8732
_diffrn_reflns_theta_full        67.93
_diffrn_reflns_theta_max         67.93
_diffrn_reflns_theta_min         4.52
_exptl_absorpt_coefficient_mu    11.531
_exptl_absorpt_correction_T_max  0.2307
_exptl_absorpt_correction_T_min  0.1220
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         3442
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0330
_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)+(0.0525P)²+0.9777P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                3266
_reflns_number_total             3442
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31625k.txt
_cod_data_source_block           fc2b2(OH)2_acetone
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               7020667
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
Fe1 Fe 0.08291(4) 0.38502(4) 0.20322(4) 0.01912(12) Uani 1 1 d .
Fe2 Fe 0.77076(4) 0.83365(4) 0.23519(4) 0.01914(12) Uani 1 1 d .
O1 O -0.1977(2) 0.23119(18) -0.22641(18) 0.0254(4) Uani 1 1 d .
H1 H -0.2406 0.1760 -0.1976 0.038 Uiso 1 1 calc R
O2 O 0.8097(2) 1.14011(19) 0.52075(18) 0.0263(4) Uani 1 1 d .
H2 H 0.8208 1.1580 0.6032 0.039 Uiso 1 1 calc R
O3 O 0.3867(3) -0.0150(2) 0.1958(2) 0.0459(5) Uani 1 1 d .
B2 B 0.8986(3) 1.0733(3) 0.5140(3) 0.0198(5) Uani 1 1 d .
B1 B -0.1064(3) 0.3570(3) -0.1174(3) 0.0218(6) Uani 1 1 d .
C1 C -0.0968(3) 0.3920(3) 0.0303(3) 0.0212(5) Uani 1 1 d .
C2 C 0.0047(3) 0.5276(3) 0.1416(3) 0.0219(5) Uani 1 1 d .
C3 C 0.0068(3) 0.5199(3) 0.2715(3) 0.0247(5) Uani 1 1 d .
H3 H 0.0674 0.5966 0.3665 0.030 Uiso 1 1 calc R
C4 C -0.0897(3) 0.3840(3) 0.2430(3) 0.0258(5) Uani 1 1 d .
H4 H -0.1078 0.3490 0.3146 0.031 Uiso 1 1 calc R
C5 C -0.1530(3) 0.3057(3) 0.0961(3) 0.0235(5) Uani 1 1 d .
H5 H -0.2232 0.2063 0.0473 0.028 Uiso 1 1 calc R
C6 C 0.2880(3) 0.4157(3) 0.3773(3) 0.0284(6) Uani 1 1 d .
H6 H 0.3354 0.4772 0.4787 0.034 Uiso 1 1 calc R
C7 C 0.1841(3) 0.2758(3) 0.3154(3) 0.0269(5) Uani 1 1 d .
H7 H 0.1459 0.2215 0.3660 0.032 Uiso 1 1 calc R
C8 C 0.1444(3) 0.2264(3) 0.1696(3) 0.0259(5) Uani 1 1 d .
H8 H 0.0733 0.1313 0.0994 0.031 Uiso 1 1 calc R
C9 C 0.2237(3) 0.3360(3) 0.1407(3) 0.0264(5) Uani 1 1 d .
H9 H 0.2175 0.3316 0.0465 0.032 Uiso 1 1 calc R
C10 C 0.3122(3) 0.4528(3) 0.2687(3) 0.0280(6) Uani 1 1 d .
H10 H 0.3791 0.5453 0.2806 0.034 Uiso 1 1 calc R
C12 C 0.9972(3) 0.9640(2) 0.3595(2) 0.0203(5) Uani 1 1 d .
C13 C 0.9525(3) 0.9210(2) 0.2100(3) 0.0221(5) Uani 1 1 d .
H13 H 0.9972 0.8703 0.1676 0.027 Uiso 1 1 calc R
C14 C 0.8308(3) 0.9587(3) 0.1315(3) 0.0237(5) Uani 1 1 d .
H14 H 0.7754 0.9392 0.0249 0.028 Uiso 1 1 calc R
C15 C 0.7995(3) 1.0267(3) 0.2307(3) 0.0227(5) Uani 1 1 d .
H15 H 0.7182 1.0631 0.2053 0.027 Uiso 1 1 calc R
C16 C 0.6461(3) 0.7397(3) 0.3162(3) 0.0303(6) Uani 1 1 d .
H16 H 0.6498 0.7835 0.4062 0.036 Uiso 1 1 calc R
C17 C 0.5466(3) 0.7344(3) 0.1755(3) 0.0333(6) Uani 1 1 d .
H17 H 0.4675 0.7735 0.1488 0.040 Uiso 1 1 calc R
C18 C 0.5792(3) 0.6640(3) 0.0791(3) 0.0317(6) Uani 1 1 d .
H18 H 0.5271 0.6448 -0.0275 0.038 Uiso 1 1 calc R
C19 C 0.6985(3) 0.6251(3) 0.1611(3) 0.0279(5) Uani 1 1 d .
H19 H 0.7458 0.5745 0.1225 0.033 Uiso 1 1 calc R
C20 C 0.7392(3) 0.6717(3) 0.3073(3) 0.0266(5) Uani 1 1 d .
H20 H 0.8206 0.6599 0.3900 0.032 Uiso 1 1 calc R
C11 C 0.9008(3) 1.0314(2) 0.3723(3) 0.0208(5) Uani 1 1 d .
C22 C 0.4604(4) 0.1386(4) 0.4212(4) 0.0447(7) Uani 1 1 d .
H22A H 0.3982 0.0567 0.4274 0.067 Uiso 1 1 calc R
H22B H 0.4172 0.2068 0.4234 0.067 Uiso 1 1 calc R
H22C H 0.5663 0.1764 0.5032 0.067 Uiso 1 1 calc R
C21 C 0.4594(3) 0.1020(3) 0.2840(3) 0.0369(7) Uani 1 1 d .
C23 C 0.5471(4) 0.2161(4) 0.2563(4) 0.0443(8) Uani 1 1 d .
H23A H 0.5352 0.1812 0.1617 0.066 Uiso 1 1 calc R
H23B H 0.6563 0.2550 0.3316 0.066 Uiso 1 1 calc R
H23C H 0.5074 0.2871 0.2572 0.066 Uiso 1 1 calc R
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'
O O 0.0492 0.0322 '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
C7 Fe1 C8 40.69(10) . .
C7 Fe1 C2 165.64(10) . .
C8 Fe1 C2 152.89(10) . .
C7 Fe1 C1 150.28(11) . .
C8 Fe1 C1 117.85(10) . .
C2 Fe1 C1 41.91(10) . .
C7 Fe1 C6 40.63(11) . .
C8 Fe1 C6 68.35(11) . .
C2 Fe1 C6 128.40(11) . .
C1 Fe1 C6 168.35(11) . .
C7 Fe1 C3 126.49(10) . .
C8 Fe1 C3 164.64(10) . .
C2 Fe1 C3 41.15(9) . .
C1 Fe1 C3 69.51(10) . .
C6 Fe1 C3 107.11(10) . .
C7 Fe1 C5 116.08(10) . .
C8 Fe1 C5 107.45(10) . .
C2 Fe1 C5 69.33(10) . .
C1 Fe1 C5 40.96(10) . .
C6 Fe1 C5 149.33(11) . .
C3 Fe1 C5 68.51(10) . .
C7 Fe1 C9 68.38(10) . .
C8 Fe1 C9 40.67(10) . .
C2 Fe1 C9 119.59(10) . .
C1 Fe1 C9 109.38(10) . .
C6 Fe1 C9 68.23(10) . .
C3 Fe1 C9 152.89(11) . .
C5 Fe1 C9 129.40(10) . .
C7 Fe1 C10 68.32(11) . .
C8 Fe1 C10 68.21(11) . .
C2 Fe1 C10 109.21(10) . .
C1 Fe1 C10 130.32(10) . .
C6 Fe1 C10 40.63(11) . .
C3 Fe1 C10 118.60(11) . .
C5 Fe1 C10 168.25(11) . .
C9 Fe1 C10 40.37(11) . .
C7 Fe1 C4 105.88(10) . .
C8 Fe1 C4 126.96(11) . .
C2 Fe1 C4 68.99(10) . .
C1 Fe1 C4 68.93(10) . .
C6 Fe1 C4 116.24(10) . .
C3 Fe1 C4 40.56(11) . .
C5 Fe1 C4 40.50(10) . .
C9 Fe1 C4 166.15(11) . .
C10 Fe1 C4 150.82(11) . .
C12 Fe2 C11 41.92(9) . .
C12 Fe2 C17 159.68(11) . .
C11 Fe2 C17 121.97(11) . .
C12 Fe2 C18 158.21(11) . .
C11 Fe2 C18 158.48(11) . .
C17 Fe2 C18 40.76(12) . .
C12 Fe2 C16 123.55(10) . .
C11 Fe2 C16 106.72(10) . .
C17 Fe2 C16 40.60(12) . .
C18 Fe2 C16 68.39(11) . .
C12 Fe2 C15 69.44(10) . .
C11 Fe2 C15 41.01(9) . .
C17 Fe2 C15 106.33(11) . .
C18 Fe2 C15 122.34(11) . .
C16 Fe2 C15 121.70(11) . .
C12 Fe2 C19 122.50(10) . .
C11 Fe2 C19 158.83(10) . .
C17 Fe2 C19 68.36(12) . .
C18 Fe2 C19 40.71(11) . .
C16 Fe2 C19 68.11(11) . .
C15 Fe2 C19 159.33(10) . .
C12 Fe2 C13 41.17(9) . .
C11 Fe2 C13 69.37(9) . .
C17 Fe2 C13 157.36(11) . .
C18 Fe2 C13 122.10(11) . .
C16 Fe2 C13 160.92(11) . .
C15 Fe2 C13 68.35(10) . .
C19 Fe2 C13 108.42(10) . .
C12 Fe2 C20 107.97(10) . .
C11 Fe2 C20 122.55(10) . .
C17 Fe2 C20 68.16(11) . .
C18 Fe2 C20 68.19(11) . .
C16 Fe2 C20 40.45(11) . .
C15 Fe2 C20 158.14(10) . .
C19 Fe2 C20 40.32(11) . .
C13 Fe2 C20 124.84(10) . .
C12 Fe2 C14 69.14(10) . .
C11 Fe2 C14 69.03(10) . .
C17 Fe2 C14 121.32(11) . .
C18 Fe2 C14 106.93(11) . .
C16 Fe2 C14 157.21(11) . .
C15 Fe2 C14 40.54(10) . .
C19 Fe2 C14 123.80(10) . .
C13 Fe2 C14 40.45(10) . .
C20 Fe2 C14 160.49(11) . .
B1 O1 H1 109.5 . .
B2 O2 H2 109.5 . .
O2 B2 C11 119.4(2) . .
O2 B2 C12 124.5(2) . 2_776
C11 B2 C12 116.1(2) . 2_776
O1 B1 C2 118.6(2) . 2_565
O1 B1 C1 124.4(2) . .
C2 B1 C1 117.0(2) 2_565 .
C5 C1 C2 107.0(2) . .
C5 C1 B1 131.0(2) . .
C2 C1 B1 121.2(2) . .
C5 C1 Fe1 69.69(13) . .
C2 C1 Fe1 68.74(13) . .
B1 C1 Fe1 118.07(16) . .
C3 C2 C1 107.3(2) . .
C3 C2 B1 130.1(2) . 2_565
C1 C2 B1 121.8(2) . 2_565
C3 C2 Fe1 69.76(14) . .
C1 C2 Fe1 69.35(13) . .
B1 C2 Fe1 118.28(16) 2_565 .
C4 C3 C2 108.5(2) . .
C4 C3 Fe1 70.09(14) . .
C2 C3 Fe1 69.09(14) . .
C4 C3 H3 125.8 . .
C2 C3 H3 125.8 . .
Fe1 C3 H3 125.8 . .
C3 C4 C5 108.4(2) . .
C3 C4 Fe1 69.35(14) . .
C5 C4 Fe1 69.53(13) . .
C3 C4 H4 125.8 . .
C5 C4 H4 125.8 . .
Fe1 C4 H4 125.8 . .
C4 C5 C1 108.8(2) . .
C4 C5 Fe1 69.97(14) . .
C1 C5 Fe1 69.35(13) . .
C4 C5 H5 125.6 . .
C1 C5 H5 125.6 . .
Fe1 C5 H5 125.6 . .
C7 C6 C10 107.8(2) . .
C7 C6 Fe1 69.26(14) . .
C10 C6 Fe1 69.90(14) . .
C7 C6 H6 126.1 . .
C10 C6 H6 126.1 . .
Fe1 C6 H6 126.1 . .
C6 C7 C8 108.2(2) . .
C6 C7 Fe1 70.11(14) . .
C8 C7 Fe1 69.80(14) . .
C6 C7 H7 125.9 . .
C8 C7 H7 125.9 . .
Fe1 C7 H7 125.9 . .
C7 C8 C9 108.0(2) . .
C7 C8 Fe1 69.51(15) . .
C9 C8 Fe1 70.08(14) . .
C7 C8 H8 126.0 . .
C9 C8 H8 126.0 . .
Fe1 C8 H8 126.0 . .
C10 C9 C8 107.9(2) . .
C10 C9 Fe1 69.89(14) . .
C8 C9 Fe1 69.25(14) . .
C10 C9 H9 126.0 . .
C8 C9 H9 126.0 . .
Fe1 C9 H9 126.0 . .
C9 C10 C6 108.1(2) . .
C9 C10 Fe1 69.74(14) . .
C6 C10 Fe1 69.47(14) . .
C9 C10 H10 126.0 . .
C6 C10 H10 126.0 . .
Fe1 C10 H10 126.0 . .
C13 C12 C11 107.1(2) . .
C13 C12 B2 130.1(2) . 2_776
C11 C12 B2 121.7(2) . 2_776
C13 C12 Fe2 70.11(13) . .
C11 C12 Fe2 69.16(13) . .
B2 C12 Fe2 116.79(16) 2_776 .
C14 C13 C12 108.7(2) . .
C14 C13 Fe2 70.05(14) . .
C12 C13 Fe2 68.72(13) . .
C14 C13 H13 125.6 . .
C12 C13 H13 125.6 . .
Fe2 C13 H13 125.6 . .
C15 C14 C13 108.1(2) . .
C15 C14 Fe2 69.24(14) . .
C13 C14 Fe2 69.50(14) . .
C15 C14 H14 125.9 . .
C13 C14 H14 125.9 . .
Fe2 C14 H14 125.9 . .
C14 C15 C11 108.9(2) . .
C14 C15 Fe2 70.21(15) . .
C11 C15 Fe2 69.13(14) . .
C14 C15 H15 125.6 . .
C11 C15 H15 125.6 . .
Fe2 C15 H15 125.6 . .
C20 C16 C17 108.2(2) . .
C20 C16 Fe2 70.33(14) . .
C17 C16 Fe2 69.63(15) . .
C20 C16 H16 125.9 . .
C17 C16 H16 125.9 . .
Fe2 C16 H16 125.9 . .
C18 C17 C16 107.9(3) . .
C18 C17 Fe2 69.65(15) . .
C16 C17 Fe2 69.76(14) . .
C18 C17 H17 126.0 . .
C16 C17 H17 126.0 . .
Fe2 C17 H17 126.0 . .
C17 C18 C19 107.8(2) . .
C17 C18 Fe2 69.59(15) . .
C19 C18 Fe2 70.08(15) . .
C17 C18 H18 126.1 . .
C19 C18 H18 126.1 . .
Fe2 C18 H18 126.1 . .
C20 C19 C18 108.0(2) . .
C20 C19 Fe2 70.00(15) . .
C18 C19 Fe2 69.22(15) . .
C20 C19 H19 126.0 . .
C18 C19 H19 126.0 . .
Fe2 C19 H19 126.0 . .
C19 C20 C16 108.1(2) . .
C19 C20 Fe2 69.68(15) . .
C16 C20 Fe2 69.22(15) . .
C19 C20 H20 126.0 . .
C16 C20 H20 126.0 . .
Fe2 C20 H20 126.0 . .
C15 C11 C12 107.2(2) . .
C15 C11 B2 129.8(2) . .
C12 C11 B2 122.2(2) . .
C15 C11 Fe2 69.86(14) . .
C12 C11 Fe2 68.92(13) . .
B2 C11 Fe2 118.18(16) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O3 C21 C22 122.1(3) . .
O3 C21 C23 121.4(3) . .
C22 C21 C23 116.5(3) . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C7 2.040(3) .
Fe1 C8 2.043(3) .
Fe1 C2 2.040(2) .
Fe1 C1 2.048(2) .
Fe1 C6 2.051(2) .
Fe1 C3 2.049(3) .
Fe1 C5 2.053(2) .
Fe1 C9 2.054(2) .
Fe1 C10 2.056(2) .
Fe1 C4 2.059(2) .
Fe2 C12 2.035(2) .
Fe2 C11 2.038(2) .
Fe2 C17 2.042(3) .
Fe2 C18 2.042(3) .
Fe2 C16 2.043(3) .
Fe2 C15 2.048(3) .
Fe2 C19 2.054(3) .
Fe2 C13 2.054(2) .
Fe2 C20 2.058(3) .
Fe2 C14 2.061(2) .
O1 B1 1.378(3) .
O1 H1 0.8400 .
O2 B2 1.363(3) .
O2 H2 0.8400 .
O3 C21 1.228(4) .
B2 C11 1.558(3) .
B2 C12 1.556(4) 2_776
B1 C2 1.552(4) 2_565
B1 C1 1.553(4) .
C1 C5 1.435(3) .
C1 C2 1.462(3) .
C2 C3 1.437(3) .
C2 B1 1.552(4) 2_565
C3 C4 1.424(4) .
C3 H3 1.0000 .
C4 C5 1.423(4) .
C4 H4 1.0000 .
C5 H5 1.0000 .
C6 C7 1.420(4) .
C6 C10 1.426(4) .
C6 H6 1.0000 .
C7 C8 1.419(4) .
C7 H7 1.0000 .
C8 C9 1.424(4) .
C8 H8 1.0000 .
C9 C10 1.419(4) .
C9 H9 1.0000 .
C10 H10 1.0000 .
C12 C13 1.438(3) .
C12 C11 1.457(3) .
C12 B2 1.556(4) 2_776
C13 C14 1.423(3) .
C13 H13 1.0000 .
C14 C15 1.424(3) .
C14 H14 1.0000 .
C15 C11 1.432(3) .
C15 H15 1.0000 .
C16 C20 1.418(4) .
C16 C17 1.417(4) .
C16 H16 1.0000 .
C17 C18 1.422(4) .
C17 H17 1.0000 .
C18 C19 1.425(4) .
C18 H18 1.0000 .
C19 C20 1.417(4) .
C19 H19 1.0000 .
C20 H20 1.0000 .
C22 C21 1.486(4) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C21 C23 1.492(4) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O3 0.84 1.99 2.803(3) 162.0 2
O2 H2 O1 0.84 2.02 2.828(2) 161.4 1_666
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_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 B1 C1 C5 11.5(4) . .
C2 B1 C1 C5 -168.0(2) 2_565 .
O1 B1 C1 C2 179.1(2) . .
C2 B1 C1 C2 -0.4(4) 2_565 .
O1 B1 C1 Fe1 98.2(3) . .
C2 B1 C1 Fe1 -81.4(2) 2_565 .
C7 Fe1 C1 C5 48.3(3) . .
C8 Fe1 C1 C5 84.76(16) . .
C2 Fe1 C1 C5 -118.5(2) . .
C6 Fe1 C1 C5 -155.5(5) . .
C3 Fe1 C1 C5 -80.44(15) . .
C9 Fe1 C1 C5 128.41(15) . .
C10 Fe1 C1 C5 168.89(15) . .
C4 Fe1 C1 C5 -36.93(15) . .
C7 Fe1 C1 C2 166.82(19) . .
C8 Fe1 C1 C2 -156.72(14) . .
C6 Fe1 C1 C2 -37.0(5) . .
C3 Fe1 C1 C2 38.08(14) . .
C5 Fe1 C1 C2 118.5(2) . .
C9 Fe1 C1 C2 -113.06(15) . .
C10 Fe1 C1 C2 -72.59(18) . .
C4 Fe1 C1 C2 81.60(15) . .
C7 Fe1 C1 B1 -78.2(3) . .
C8 Fe1 C1 B1 -41.7(2) . .
C2 Fe1 C1 B1 115.0(2) . .
C6 Fe1 C1 B1 78.0(5) . .
C3 Fe1 C1 B1 153.1(2) . .
C5 Fe1 C1 B1 -126.5(3) . .
C9 Fe1 C1 B1 1.9(2) . .
C10 Fe1 C1 B1 42.4(3) . .
C4 Fe1 C1 B1 -163.4(2) . .
C5 C1 C2 C3 -0.2(3) . .
B1 C1 C2 C3 -170.4(2) . .
Fe1 C1 C2 C3 -59.67(16) . .
C5 C1 C2 B1 170.7(2) . 2_565
B1 C1 C2 B1 0.5(4) . 2_565
Fe1 C1 C2 B1 111.2(2) . 2_565
C5 C1 C2 Fe1 59.48(16) . .
B1 C1 C2 Fe1 -110.8(2) . .
C7 Fe1 C2 C3 -34.3(5) . .
C8 Fe1 C2 C3 168.7(2) . .
C1 Fe1 C2 C3 118.6(2) . .
C6 Fe1 C2 C3 -70.33(18) . .
C5 Fe1 C2 C3 80.60(16) . .
C9 Fe1 C2 C3 -154.93(15) . .
C10 Fe1 C2 C3 -111.81(16) . .
C4 Fe1 C2 C3 37.12(15) . .
C7 Fe1 C2 C1 -152.9(4) . .
C8 Fe1 C2 C1 50.1(3) . .
C6 Fe1 C2 C1 171.08(14) . .
C3 Fe1 C2 C1 -118.6(2) . .
C5 Fe1 C2 C1 -37.99(13) . .
C9 Fe1 C2 C1 86.48(16) . .
C10 Fe1 C2 C1 129.61(14) . .
C4 Fe1 C2 C1 -81.46(15) . .
C7 Fe1 C2 B1 91.2(4) . 2_565
C8 Fe1 C2 B1 -65.8(3) . 2_565
C1 Fe1 C2 B1 -115.9(2) . 2_565
C6 Fe1 C2 B1 55.2(2) . 2_565
C3 Fe1 C2 B1 125.5(3) . 2_565
C5 Fe1 C2 B1 -153.9(2) . 2_565
C9 Fe1 C2 B1 -29.4(2) . 2_565
C10 Fe1 C2 B1 13.7(2) . 2_565
C4 Fe1 C2 B1 162.6(2) . 2_565
C1 C2 C3 C4 0.2(3) . .
B1 C2 C3 C4 -169.7(2) 2_565 .
Fe1 C2 C3 C4 -59.21(17) . .
C1 C2 C3 Fe1 59.41(16) . .
B1 C2 C3 Fe1 -110.5(3) 2_565 .
C7 Fe1 C3 C4 -70.07(18) . .
C8 Fe1 C3 C4 -40.3(4) . .
C2 Fe1 C3 C4 119.9(2) . .
C1 Fe1 C3 C4 81.18(16) . .
C6 Fe1 C3 C4 -110.60(16) . .
C5 Fe1 C3 C4 37.17(14) . .
C9 Fe1 C3 C4 173.9(2) . .
C10 Fe1 C3 C4 -153.17(15) . .
C7 Fe1 C3 C2 169.98(14) . .
C8 Fe1 C3 C2 -160.2(3) . .
C1 Fe1 C3 C2 -38.77(14) . .
C6 Fe1 C3 C2 129.45(15) . .
C5 Fe1 C3 C2 -82.77(15) . .
C9 Fe1 C3 C2 53.9(3) . .
C10 Fe1 C3 C2 86.89(17) . .
C4 Fe1 C3 C2 -119.9(2) . .
C2 C3 C4 C5 -0.1(3) . .
Fe1 C3 C4 C5 -58.72(17) . .
C2 C3 C4 Fe1 58.59(17) . .
C7 Fe1 C4 C3 128.20(15) . .
C8 Fe1 C4 C3 167.62(14) . .
C2 Fe1 C4 C3 -37.64(14) . .
C1 Fe1 C4 C3 -82.71(16) . .
C6 Fe1 C4 C3 85.89(17) . .
C5 Fe1 C4 C3 -120.0(2) . .
C9 Fe1 C4 C3 -168.3(4) . .
C10 Fe1 C4 C3 54.4(3) . .
C7 Fe1 C4 C5 -111.76(16) . .
C8 Fe1 C4 C5 -72.34(18) . .
C2 Fe1 C4 C5 82.39(16) . .
C1 Fe1 C4 C5 37.33(15) . .
C6 Fe1 C4 C5 -154.07(15) . .
C3 Fe1 C4 C5 120.0(2) . .
C9 Fe1 C4 C5 -48.3(5) . .
C10 Fe1 C4 C5 174.4(2) . .
C3 C4 C5 C1 0.0(3) . .
Fe1 C4 C5 C1 -58.60(16) . .
C3 C4 C5 Fe1 58.61(17) . .
C2 C1 C5 C4 0.1(3) . .
B1 C1 C5 C4 169.1(2) . .
Fe1 C1 C5 C4 58.98(17) . .
C2 C1 C5 Fe1 -58.87(15) . .
B1 C1 C5 Fe1 110.1(3) . .
C7 Fe1 C5 C4 84.03(17) . .
C8 Fe1 C5 C4 127.05(16) . .
C2 Fe1 C5 C4 -81.46(16) . .
C1 Fe1 C5 C4 -120.3(2) . .
C6 Fe1 C5 C4 50.2(3) . .
C3 Fe1 C5 C4 -37.22(15) . .
C9 Fe1 C5 C4 166.63(15) . .
C10 Fe1 C5 C4 -166.5(5) . .
C7 Fe1 C5 C1 -155.66(15) . .
C8 Fe1 C5 C1 -112.64(15) . .
C2 Fe1 C5 C1 38.85(14) . .
C6 Fe1 C5 C1 170.55(19) . .
C3 Fe1 C5 C1 83.08(15) . .
C9 Fe1 C5 C1 -73.06(18) . .
C10 Fe1 C5 C1 -46.2(6) . .
C4 Fe1 C5 C1 120.3(2) . .
C8 Fe1 C6 C7 -37.80(15) . .
C2 Fe1 C6 C7 167.05(15) . .
C1 Fe1 C6 C7 -162.1(4) . .
C3 Fe1 C6 C7 126.64(15) . .
C5 Fe1 C6 C7 50.1(3) . .
C9 Fe1 C6 C7 -81.73(16) . .
C10 Fe1 C6 C7 -119.1(2) . .
C4 Fe1 C6 C7 83.91(17) . .
C7 Fe1 C6 C10 119.1(2) . .
C8 Fe1 C6 C10 81.34(17) . .
C2 Fe1 C6 C10 -73.82(19) . .
C1 Fe1 C6 C10 -43.0(6) . .
C3 Fe1 C6 C10 -114.23(17) . .
C5 Fe1 C6 C10 169.22(19) . .
C9 Fe1 C6 C10 37.41(16) . .
C4 Fe1 C6 C10 -156.96(16) . .
C10 C6 C7 C8 0.2(3) . .
Fe1 C6 C7 C8 59.66(17) . .
C10 C6 C7 Fe1 -59.49(18) . .
C8 Fe1 C7 C6 119.1(2) . .
C2 Fe1 C7 C6 -45.1(5) . .
C1 Fe1 C7 C6 172.81(18) . .
C3 Fe1 C7 C6 -72.53(18) . .
C5 Fe1 C7 C6 -154.18(15) . .
C9 Fe1 C7 C6 81.34(16) . .
C10 Fe1 C7 C6 37.75(16) . .
C4 Fe1 C7 C6 -111.99(16) . .
C2 Fe1 C7 C8 -164.2(4) . .
C1 Fe1 C7 C8 53.7(3) . .
C6 Fe1 C7 C8 -119.1(2) . .
C3 Fe1 C7 C8 168.36(15) . .
C5 Fe1 C7 C8 86.72(16) . .
C9 Fe1 C7 C8 -37.77(15) . .
C10 Fe1 C7 C8 -81.36(16) . .
C4 Fe1 C7 C8 128.90(15) . .
C6 C7 C8 C9 -0.1(3) . .
Fe1 C7 C8 C9 59.74(17) . .
C6 C7 C8 Fe1 -59.85(17) . .
C2 Fe1 C8 C7 171.5(2) . .
C1 Fe1 C8 C7 -153.13(15) . .
C6 Fe1 C8 C7 37.74(15) . .
C3 Fe1 C8 C7 -37.8(4) . .
C5 Fe1 C8 C7 -109.96(15) . .
C9 Fe1 C8 C7 119.1(2) . .
C10 Fe1 C8 C7 81.64(16) . .
C4 Fe1 C8 C7 -69.51(18) . .
C7 Fe1 C8 C9 -119.1(2) . .
C2 Fe1 C8 C9 52.4(3) . .
C1 Fe1 C8 C9 87.76(16) . .
C6 Fe1 C8 C9 -81.36(16) . .
C3 Fe1 C8 C9 -156.9(4) . .
C5 Fe1 C8 C9 130.94(15) . .
C10 Fe1 C8 C9 -37.47(15) . .
C4 Fe1 C8 C9 171.38(15) . .
C7 C8 C9 C10 0.0(3) . .
Fe1 C8 C9 C10 59.39(17) . .
C7 C8 C9 Fe1 -59.38(17) . .
C7 Fe1 C9 C10 -81.52(17) . .
C8 Fe1 C9 C10 -119.3(2) . .
C2 Fe1 C9 C10 85.20(17) . .
C1 Fe1 C9 C10 130.18(16) . .
C6 Fe1 C9 C10 -37.64(16) . .
C3 Fe1 C9 C10 47.5(3) . .
C5 Fe1 C9 C10 171.84(15) . .
C4 Fe1 C9 C10 -149.3(4) . .
C7 Fe1 C9 C8 37.79(15) . .
C2 Fe1 C9 C8 -155.49(15) . .
C1 Fe1 C9 C8 -110.52(16) . .
C6 Fe1 C9 C8 81.67(16) . .
C3 Fe1 C9 C8 166.8(2) . .
C5 Fe1 C9 C8 -68.86(19) . .
C10 Fe1 C9 C8 119.3(2) . .
C4 Fe1 C9 C8 -30.0(5) . .
C8 C9 C10 C6 0.1(3) . .
Fe1 C9 C10 C6 59.08(17) . .
C8 C9 C10 Fe1 -58.99(17) . .
C7 C6 C10 C9 -0.2(3) . .
Fe1 C6 C10 C9 -59.25(17) . .
C7 C6 C10 Fe1 59.10(17) . .
C7 Fe1 C10 C9 81.69(17) . .
C8 Fe1 C10 C9 37.74(15) . .
C2 Fe1 C10 C9 -113.41(16) . .
C1 Fe1 C10 C9 -70.96(19) . .
C6 Fe1 C10 C9 119.4(2) . .
C3 Fe1 C10 C9 -157.50(15) . .
C5 Fe1 C10 C9 -32.6(6) . .
C4 Fe1 C10 C9 165.5(2) . .
C7 Fe1 C10 C6 -37.74(16) . .
C8 Fe1 C10 C6 -81.70(17) . .
C2 Fe1 C10 C6 127.15(16) . .
C1 Fe1 C10 C6 169.60(15) . .
C3 Fe1 C10 C6 83.06(18) . .
C5 Fe1 C10 C6 -152.0(5) . .
C9 Fe1 C10 C6 -119.4(2) . .
C4 Fe1 C10 C6 46.1(3) . .
C11 Fe2 C12 C13 -118.2(2) . .
C17 Fe2 C12 C13 -161.7(3) . .
C18 Fe2 C12 C13 46.7(3) . .
C16 Fe2 C12 C13 164.64(15) . .
C15 Fe2 C12 C13 -80.23(15) . .
C19 Fe2 C12 C13 80.83(17) . .
C20 Fe2 C12 C13 122.78(15) . .
C14 Fe2 C12 C13 -36.75(14) . .
C17 Fe2 C12 C11 -43.5(4) . .
C18 Fe2 C12 C11 164.9(3) . .
C16 Fe2 C12 C11 -77.17(17) . .
C15 Fe2 C12 C11 37.96(14) . .
C19 Fe2 C12 C11 -160.98(14) . .
C13 Fe2 C12 C11 118.2(2) . .
C20 Fe2 C12 C11 -119.03(15) . .
C14 Fe2 C12 C11 81.44(15) . .
C11 Fe2 C12 B2 116.0(2) . 2_776
C17 Fe2 C12 B2 72.5(4) . 2_776
C18 Fe2 C12 B2 -79.1(3) . 2_776
C16 Fe2 C12 B2 38.8(2) . 2_776
C15 Fe2 C12 B2 153.9(2) . 2_776
C19 Fe2 C12 B2 -45.0(2) . 2_776
C13 Fe2 C12 B2 -125.8(2) . 2_776
C20 Fe2 C12 B2 -3.1(2) . 2_776
C14 Fe2 C12 B2 -162.6(2) . 2_776
C11 C12 C13 C14 -0.8(3) . .
B2 C12 C13 C14 167.6(2) 2_776 .
Fe2 C12 C13 C14 58.78(17) . .
C11 C12 C13 Fe2 -59.53(15) . .
B2 C12 C13 Fe2 108.8(3) 2_776 .
C12 Fe2 C13 C14 -120.5(2) . .
C11 Fe2 C13 C14 -81.50(15) . .
C17 Fe2 C13 C14 43.1(3) . .
C18 Fe2 C13 C14 78.11(18) . .
C16 Fe2 C13 C14 -163.0(3) . .
C15 Fe2 C13 C14 -37.39(14) . .
C19 Fe2 C13 C14 120.86(15) . .
C20 Fe2 C13 C14 162.50(15) . .
C11 Fe2 C13 C12 38.99(14) . .
C17 Fe2 C13 C12 163.6(3) . .
C18 Fe2 C13 C12 -161.41(15) . .
C16 Fe2 C13 C12 -42.5(4) . .
C15 Fe2 C13 C12 83.10(15) . .
C19 Fe2 C13 C12 -118.65(15) . .
C20 Fe2 C13 C12 -77.01(17) . .
C14 Fe2 C13 C12 120.5(2) . .
C12 C13 C14 C15 0.7(3) . .
Fe2 C13 C14 C15 58.66(17) . .
C12 C13 C14 Fe2 -57.96(16) . .
C12 Fe2 C14 C15 -82.37(15) . .
C11 Fe2 C14 C15 -37.34(14) . .
C17 Fe2 C14 C15 78.17(18) . .
C18 Fe2 C14 C15 120.30(16) . .
C16 Fe2 C14 C15 45.9(3) . .
C19 Fe2 C14 C15 161.73(15) . .
C13 Fe2 C14 C15 -119.8(2) . .
C20 Fe2 C14 C15 -167.4(3) . .
C12 Fe2 C14 C13 37.38(14) . .
C11 Fe2 C14 C13 82.41(15) . .
C17 Fe2 C14 C13 -162.08(15) . .
C18 Fe2 C14 C13 -119.95(16) . .
C16 Fe2 C14 C13 165.7(2) . .
C15 Fe2 C14 C13 119.8(2) . .
C19 Fe2 C14 C13 -78.52(17) . .
C20 Fe2 C14 C13 -47.6(4) . .
C13 C14 C15 C11 -0.4(3) . .
Fe2 C14 C15 C11 58.45(17) . .
C13 C14 C15 Fe2 -58.82(17) . .
C12 Fe2 C15 C14 81.57(15) . .
C11 Fe2 C15 C14 120.3(2) . .
C17 Fe2 C15 C14 -119.40(16) . .
C18 Fe2 C15 C14 -77.87(18) . .
C16 Fe2 C15 C14 -160.90(15) . .
C19 Fe2 C15 C14 -47.6(3) . .
C13 Fe2 C15 C14 37.30(14) . .
C20 Fe2 C15 C14 168.7(2) . .
C12 Fe2 C15 C11 -38.77(14) . .
C17 Fe2 C15 C11 120.26(15) . .
C18 Fe2 C15 C11 161.79(15) . .
C16 Fe2 C15 C11 78.75(17) . .
C19 Fe2 C15 C11 -167.9(3) . .
C13 Fe2 C15 C11 -83.04(15) . .
C20 Fe2 C15 C11 48.4(3) . .
C14 Fe2 C15 C11 -120.3(2) . .
C12 Fe2 C16 C20 -78.05(18) . .
C11 Fe2 C16 C20 -120.90(16) . .
C17 Fe2 C16 C20 119.1(2) . .
C18 Fe2 C16 C20 81.30(17) . .
C15 Fe2 C16 C20 -163.13(15) . .
C19 Fe2 C16 C20 37.32(15) . .
C13 Fe2 C16 C20 -45.8(4) . .
C14 Fe2 C16 C20 163.6(2) . .
C12 Fe2 C16 C17 162.80(16) . .
C11 Fe2 C16 C17 119.95(17) . .
C18 Fe2 C16 C17 -37.85(18) . .
C15 Fe2 C16 C17 77.72(19) . .
C19 Fe2 C16 C17 -81.83(18) . .
C13 Fe2 C16 C17 -165.0(3) . .
C20 Fe2 C16 C17 -119.1(2) . .
C14 Fe2 C16 C17 44.4(3) . .
C20 C16 C17 C18 -0.6(3) . .
Fe2 C16 C17 C18 59.42(19) . .
C20 C16 C17 Fe2 -59.98(18) . .
C12 Fe2 C17 C18 -164.3(3) . .
C11 Fe2 C17 C18 162.85(16) . .
C16 Fe2 C17 C18 -119.1(2) . .
C15 Fe2 C17 C18 120.92(17) . .
C19 Fe2 C17 C18 -37.93(16) . .
C13 Fe2 C17 C18 48.2(4) . .
C20 Fe2 C17 C18 -81.49(18) . .
C14 Fe2 C17 C18 79.40(19) . .
C12 Fe2 C17 C16 -45.2(4) . .
C11 Fe2 C17 C16 -78.04(19) . .
C18 Fe2 C17 C16 119.1(2) . .
C15 Fe2 C17 C16 -119.97(17) . .
C19 Fe2 C17 C16 81.18(18) . .
C13 Fe2 C17 C16 167.3(3) . .
C20 Fe2 C17 C16 37.62(17) . .
C14 Fe2 C17 C16 -161.49(16) . .
C16 C17 C18 C19 0.4(3) . .
Fe2 C17 C18 C19 59.90(18) . .
C16 C17 C18 Fe2 -59.49(18) . .
C12 Fe2 C18 C17 165.3(3) . .
C11 Fe2 C18 C17 -43.0(4) . .
C16 Fe2 C18 C17 37.71(17) . .
C15 Fe2 C18 C17 -77.01(19) . .
C19 Fe2 C18 C17 118.8(2) . .
C13 Fe2 C18 C17 -160.21(16) . .
C20 Fe2 C18 C17 81.40(18) . .
C14 Fe2 C18 C17 -118.64(17) . .
C12 Fe2 C18 C19 46.5(3) . .
C11 Fe2 C18 C19 -161.8(2) . .
C17 Fe2 C18 C19 -118.8(2) . .
C16 Fe2 C18 C19 -81.12(17) . .
C15 Fe2 C18 C19 164.16(15) . .
C13 Fe2 C18 C19 80.96(18) . .
C20 Fe2 C18 C19 -37.43(16) . .
C14 Fe2 C18 C19 122.53(16) . .
C17 C18 C19 C20 -0.1(3) . .
Fe2 C18 C19 C20 59.49(18) . .
C17 C18 C19 Fe2 -59.59(18) . .
C12 Fe2 C19 C20 79.32(18) . .
C11 Fe2 C19 C20 42.2(3) . .
C17 Fe2 C19 C20 -81.32(17) . .
C18 Fe2 C19 C20 -119.3(2) . .
C16 Fe2 C19 C20 -37.44(16) . .
C15 Fe2 C19 C20 -160.1(3) . .
C13 Fe2 C19 C20 122.56(15) . .
C14 Fe2 C19 C20 164.64(15) . .
C12 Fe2 C19 C18 -161.38(16) . .
C11 Fe2 C19 C18 161.5(3) . .
C17 Fe2 C19 C18 37.98(17) . .
C16 Fe2 C19 C18 81.86(18) . .
C15 Fe2 C19 C18 -40.8(4) . .
C13 Fe2 C19 C18 -118.14(17) . .
C20 Fe2 C19 C18 119.3(2) . .
C14 Fe2 C19 C18 -76.06(19) . .
C18 C19 C20 C16 -0.2(3) . .
Fe2 C19 C20 C16 58.76(17) . .
C18 C19 C20 Fe2 -59.00(18) . .
C17 C16 C20 C19 0.5(3) . .
Fe2 C16 C20 C19 -59.05(17) . .
C17 C16 C20 Fe2 59.54(18) . .
C12 Fe2 C20 C19 -119.39(16) . .
C11 Fe2 C20 C19 -163.26(15) . .
C17 Fe2 C20 C19 81.85(17) . .
C18 Fe2 C20 C19 37.78(16) . .
C16 Fe2 C20 C19 119.6(2) . .
C15 Fe2 C20 C19 161.2(2) . .
C13 Fe2 C20 C19 -76.98(18) . .
C14 Fe2 C20 C19 -41.2(4) . .
C12 Fe2 C20 C16 121.00(16) . .
C11 Fe2 C20 C16 77.14(18) . .
C17 Fe2 C20 C16 -37.76(16) . .
C18 Fe2 C20 C16 -81.83(17) . .
C15 Fe2 C20 C16 41.6(3) . .
C19 Fe2 C20 C16 -119.6(2) . .
C13 Fe2 C20 C16 163.41(15) . .
C14 Fe2 C20 C16 -160.8(3) . .
C14 C15 C11 C12 -0.1(3) . .
Fe2 C15 C11 C12 59.01(16) . .
C14 C15 C11 B2 -169.6(2) . .
Fe2 C15 C11 B2 -110.4(3) . .
C14 C15 C11 Fe2 -59.12(17) . .
C13 C12 C11 C15 0.5(3) . .
B2 C12 C11 C15 -169.0(2) 2_776 .
Fe2 C12 C11 C15 -59.61(16) . .
C13 C12 C11 B2 170.9(2) . .
B2 C12 C11 B2 1.4(4) 2_776 .
Fe2 C12 C11 B2 110.8(2) . .
C13 C12 C11 Fe2 60.13(16) . .
B2 C12 C11 Fe2 -109.4(2) 2_776 .
O2 B2 C11 C15 -14.0(4) . .
C12 B2 C11 C15 166.7(2) 2_776 .
O2 B2 C11 C12 177.9(2) . .
C12 B2 C11 C12 -1.4(4) 2_776 .
O2 B2 C11 Fe2 -100.5(2) . .
C12 B2 C11 Fe2 80.3(2) 2_776 .
C12 Fe2 C11 C15 118.6(2) . .
C17 Fe2 C11 C15 -77.72(17) . .
C18 Fe2 C11 C15 -46.1(3) . .
C16 Fe2 C11 C15 -119.39(15) . .
C19 Fe2 C11 C15 168.2(3) . .
C13 Fe2 C11 C15 80.33(15) . .
C20 Fe2 C11 C15 -160.73(14) . .
C14 Fe2 C11 C15 36.93(14) . .
C17 Fe2 C11 C12 163.63(15) . .
C18 Fe2 C11 C12 -164.7(3) . .
C16 Fe2 C11 C12 121.96(15) . .
C15 Fe2 C11 C12 -118.6(2) . .
C19 Fe2 C11 C12 49.6(3) . .
C13 Fe2 C11 C12 -38.32(13) . .
C20 Fe2 C11 C12 80.63(16) . .
C14 Fe2 C11 C12 -81.72(15) . .
C12 Fe2 C11 B2 -116.2(2) . .
C17 Fe2 C11 B2 47.5(2) . .
C18 Fe2 C11 B2 79.1(3) . .
C16 Fe2 C11 B2 5.8(2) . .
C15 Fe2 C11 B2 125.2(2) . .
C19 Fe2 C11 B2 -66.6(4) . .
C13 Fe2 C11 B2 -154.5(2) . .
C20 Fe2 C11 B2 -35.5(2) . .
C14 Fe2 C11 B2 162.1(2) . .
