#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:48:09 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179078 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/40/4304098.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_4304098
loop_
_publ_author_name
'Joanna K. Day'
'Christopher Bresner'
'Natalie D. Coombs'
'Ian A. Fallis'
'Li-Ling Ooi'
'Simon Aldridge'
_publ_section_title
;
Colorimetric Fluoride Ion Sensing by Polyborylated Ferrocenes: Structural
Influences on Thermodynamics and Kinetics
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              793
_journal_page_last               804
_journal_paper_doi               10.1021/ic701494p
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C18 H22 B4 Fe O8'
_chemical_formula_weight         465.45
_chemical_name_common            sa0514
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.899(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.8495(3)
_cell_length_b                   9.8627(5)
_cell_length_c                   17.0345(11)
_cell_measurement_reflns_used    4377
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.91
_cell_volume                     975.64(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1999'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1999)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Dirdif-99 (Beurskens, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.0599
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5048
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         3.57
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_T_max  0.9225
_exptl_absorpt_correction_T_min  0.7459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1987
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0505
_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)+(0.0906P)²+0.2398P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1417
_reflns_number_gt                1549
_reflns_number_total             1987
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701494p-file006.cif
_cod_data_source_block           sa0514
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4304098
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
C1 C 0.0167(5) 0.2057(3) 0.02245(18) 0.0209(7) Uani 1 1 d . . .
C2 C 0.2439(5) 0.1475(3) 0.02752(17) 0.0205(6) Uani 1 1 d . . .
H2 H 0.3611 0.1734 -0.0035 0.025 Uiso 1 1 calc R . .
C3 C -0.0992(5) 0.1361(3) 0.08012(17) 0.0210(7) Uani 1 1 d . . .
H3 H -0.2526 0.1533 0.0904 0.025 Uiso 1 1 calc R . .
C4 C 0.0516(5) 0.0368(3) 0.11994(18) 0.0203(7) Uani 1 1 d . . .
C5 C 0.2637(5) 0.0453(3) 0.08645(18) 0.0208(6) Uani 1 1 d . . .
H5 H 0.3964 -0.0088 0.1013 0.025 Uiso 1 1 calc R . .
C11 C -0.1685(7) 0.4767(3) -0.1280(2) 0.0341(9) Uani 1 1 d . . .
H11A H -0.1878 0.4507 -0.1845 0.041 Uiso 1 1 calc R . .
H11B H -0.1265 0.5739 -0.1237 0.041 Uiso 1 1 calc R . .
C12 C -0.3858(7) 0.4505(4) -0.0919(3) 0.0511(12) Uani 1 1 d . . .
H12A H -0.4310 0.5316 -0.0631 0.061 Uiso 1 1 calc R . .
H12B H -0.5132 0.4264 -0.1332 0.061 Uiso 1 1 calc R . .
C13 C -0.2619(7) -0.1660(4) 0.2590(2) 0.0451(10) Uani 1 1 d . . .
H13A H -0.3891 -0.2279 0.2392 0.054 Uiso 1 1 calc R . .
H13B H -0.2923 -0.1290 0.3107 0.054 Uiso 1 1 calc R . .
C14 C -0.0350(6) -0.2392(4) 0.2665(2) 0.0346(8) Uani 1 1 d . . .
H14A H 0.0381 -0.2382 0.3220 0.042 Uiso 1 1 calc R . .
H14B H -0.0564 -0.3346 0.2490 0.042 Uiso 1 1 calc R . .
B1 B -0.1012(6) 0.3134(4) -0.0347(2) 0.0232(8) Uani 1 1 d . . .
B2 B -0.0270(6) -0.0650(4) 0.1802(2) 0.0227(8) Uani 1 1 d . . .
Fe1 Fe 0.0000 0.0000 0.0000 0.0155(2) Uani 1 2 d S . .
O1 O -0.3314(4) 0.3380(2) -0.03793(15) 0.0382(7) Uani 1 1 d . . .
O2 O 0.0072(4) 0.3943(2) -0.08391(13) 0.0280(5) Uani 1 1 d . . .
O3 O -0.2405(4) -0.0585(3) 0.20353(15) 0.0375(6) Uani 1 1 d . . .
O4 O 0.1059(4) -0.1663(2) 0.21585(13) 0.0290(6) 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 0.0033 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'
Fe Fe 0.3463 0.8444 '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'
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
C3 C1 C2 106.1(3) . . ?
C3 C1 B1 123.3(3) . . ?
C2 C1 B1 130.5(3) . . ?
C3 C1 Fe1 68.96(16) . . ?
C2 C1 Fe1 69.04(16) . . ?
B1 C1 Fe1 123.4(2) . . ?
C5 C2 C1 108.8(3) . . ?
C5 C2 Fe1 69.71(16) . . ?
C1 C2 Fe1 69.99(16) . . ?
C5 C2 H2 125.6 . . ?
C1 C2 H2 125.6 . . ?
Fe1 C2 H2 126.3 . . ?
C4 C3 C1 109.7(3) . . ?
C4 C3 Fe1 70.10(17) . . ?
C1 C3 Fe1 70.24(17) . . ?
C4 C3 H3 125.2 . . ?
C1 C3 H3 125.2 . . ?
Fe1 C3 H3 126.1 . . ?
C5 C4 C3 106.6(3) . . ?
C5 C4 B2 130.2(3) . . ?
C3 C4 B2 122.9(3) . . ?
C5 C4 Fe1 69.23(17) . . ?
C3 C4 Fe1 69.07(17) . . ?
B2 C4 Fe1 121.7(2) . . ?
C2 C5 C4 108.8(3) . . ?
C2 C5 Fe1 69.85(17) . . ?
C4 C5 Fe1 70.08(17) . . ?
C2 C5 H5 125.6 . . ?
C4 C5 H5 125.6 . . ?
Fe1 C5 H5 126.1 . . ?
O2 C11 C12 106.0(3) . . ?
O2 C11 H11A 110.5 . . ?
C12 C11 H11A 110.5 . . ?
O2 C11 H11B 110.5 . . ?
C12 C11 H11B 110.5 . . ?
H11A C11 H11B 108.7 . . ?
O1 C12 C11 105.0(3) . . ?
O1 C12 H12A 110.7 . . ?
C11 C12 H12A 110.7 . . ?
O1 C12 H12B 110.7 . . ?
C11 C12 H12B 110.7 . . ?
H12A C12 H12B 108.8 . . ?
O3 C13 C14 105.4(3) . . ?
O3 C13 H13A 110.7 . . ?
C14 C13 H13A 110.7 . . ?
O3 C13 H13B 110.7 . . ?
C14 C13 H13B 110.7 . . ?
H13A C13 H13B 108.8 . . ?
O4 C14 C13 105.7(3) . . ?
O4 C14 H14A 110.6 . . ?
C13 C14 H14A 110.6 . . ?
O4 C14 H14B 110.6 . . ?
C13 C14 H14B 110.6 . . ?
H14A C14 H14B 108.7 . . ?
O1 B1 O2 113.6(3) . . ?
O1 B1 C1 120.7(3) . . ?
O2 B1 C1 125.6(3) . . ?
O3 B2 O4 113.6(3) . . ?
O3 B2 C4 121.5(3) . . ?
O4 B2 C4 125.0(3) . . ?
C3 Fe1 C3 180.00(19) 3 . ?
C3 Fe1 C5 68.12(12) 3 3 ?
C3 Fe1 C5 111.88(12) . 3 ?
C3 Fe1 C5 111.88(12) 3 . ?
C3 Fe1 C5 68.12(12) . . ?
C5 Fe1 C5 180.00(13) 3 . ?
C3 Fe1 C2 111.86(12) 3 . ?
C3 Fe1 C2 68.14(12) . . ?
C5 Fe1 C2 139.56(12) 3 . ?
C5 Fe1 C2 40.44(12) . . ?
C3 Fe1 C2 68.14(12) 3 3 ?
C3 Fe1 C2 111.86(12) . 3 ?
C5 Fe1 C2 40.44(12) 3 3 ?
C5 Fe1 C2 139.56(12) . 3 ?
C2 Fe1 C2 180.00(11) . 3 ?
C3 Fe1 C4 40.83(12) 3 3 ?
C3 Fe1 C4 139.17(12) . 3 ?
C5 Fe1 C4 40.69(12) 3 3 ?
C5 Fe1 C4 139.31(12) . 3 ?
C2 Fe1 C4 111.47(12) . 3 ?
C2 Fe1 C4 68.53(12) 3 3 ?
C3 Fe1 C4 139.17(12) 3 . ?
C3 Fe1 C4 40.83(12) . . ?
C5 Fe1 C4 139.31(12) 3 . ?
C5 Fe1 C4 40.69(12) . . ?
C2 Fe1 C4 68.53(12) . . ?
C2 Fe1 C4 111.47(12) 3 . ?
C4 Fe1 C4 180.0 3 . ?
C3 Fe1 C1 139.20(12) 3 . ?
C3 Fe1 C1 40.80(12) . . ?
C5 Fe1 C1 111.21(13) 3 . ?
C5 Fe1 C1 68.79(13) . . ?
C2 Fe1 C1 40.97(11) . . ?
C2 Fe1 C1 139.03(11) 3 . ?
C4 Fe1 C1 110.76(12) 3 . ?
C4 Fe1 C1 69.24(12) . . ?
C3 Fe1 C1 40.80(12) 3 3 ?
C3 Fe1 C1 139.20(12) . 3 ?
C5 Fe1 C1 68.79(13) 3 3 ?
C5 Fe1 C1 111.21(13) . 3 ?
C2 Fe1 C1 139.03(12) . 3 ?
C2 Fe1 C1 40.97(11) 3 3 ?
C4 Fe1 C1 69.24(12) 3 3 ?
C4 Fe1 C1 110.76(12) . 3 ?
C1 Fe1 C1 180.00(16) . 3 ?
B1 O1 C12 107.5(3) . . ?
B1 O2 C11 107.0(3) . . ?
B2 O3 C13 108.3(3) . . ?
B2 O4 C14 107.1(2) . . ?
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
C1 C3 1.433(4) . ?
C1 C2 1.441(4) . ?
C1 B1 1.546(5) . ?
C1 Fe1 2.064(3) . ?
C2 C5 1.418(4) . ?
C2 Fe1 2.052(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.433(4) . ?
C3 Fe1 2.047(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.429(4) . ?
C4 B2 1.545(5) . ?
C4 Fe1 2.061(3) . ?
C5 Fe1 2.050(3) . ?
C5 H5 0.9500 . ?
C11 O2 1.447(4) . ?
C11 C12 1.499(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O1 1.452(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 O3 1.435(4) . ?
C13 C14 1.503(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 O4 1.453(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
B1 O1 1.363(4) . ?
B1 O2 1.367(4) . ?
B2 O3 1.357(4) . ?
B2 O4 1.363(4) . ?
Fe1 C3 2.047(3) 3 ?
Fe1 C5 2.050(3) 3 ?
Fe1 C2 2.052(3) 3 ?
Fe1 C4 2.061(3) 3 ?
Fe1 C1 2.064(3) 3 ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 C1 C2 C5 0.2(3) . . . . ?
B1 C1 C2 C5 -175.7(3) . . . . ?
Fe1 C1 C2 C5 -59.1(2) . . . . ?
C3 C1 C2 Fe1 59.30(19) . . . . ?
B1 C1 C2 Fe1 -116.6(3) . . . . ?
C2 C1 C3 C4 -0.2(3) . . . . ?
B1 C1 C3 C4 176.1(3) . . . . ?
Fe1 C1 C3 C4 59.2(2) . . . . ?
C2 C1 C3 Fe1 -59.4(2) . . . . ?
B1 C1 C3 Fe1 117.0(3) . . . . ?
C1 C3 C4 C5 0.1(3) . . . . ?
Fe1 C3 C4 C5 59.3(2) . . . . ?
C1 C3 C4 B2 -174.2(3) . . . . ?
Fe1 C3 C4 B2 -115.0(3) . . . . ?
C1 C3 C4 Fe1 -59.2(2) . . . . ?
C1 C2 C5 C4 -0.2(3) . . . . ?
Fe1 C2 C5 C4 -59.4(2) . . . . ?
C1 C2 C5 Fe1 59.2(2) . . . . ?
C3 C4 C5 C2 0.1(3) . . . . ?
B2 C4 C5 C2 173.8(3) . . . . ?
Fe1 C4 C5 C2 59.3(2) . . . . ?
C3 C4 C5 Fe1 -59.2(2) . . . . ?
B2 C4 C5 Fe1 114.5(3) . . . . ?
O2 C11 C12 O1 -9.2(4) . . . . ?
O3 C13 C14 O4 1.4(4) . . . . ?
C3 C1 B1 O1 -6.5(5) . . . . ?
C2 C1 B1 O1 168.9(3) . . . . ?
Fe1 C1 B1 O1 78.9(4) . . . . ?
C3 C1 B1 O2 171.5(3) . . . . ?
C2 C1 B1 O2 -13.1(6) . . . . ?
Fe1 C1 B1 O2 -103.2(3) . . . . ?
C5 C4 B2 O3 -178.1(3) . . . . ?
C3 C4 B2 O3 -5.3(5) . . . . ?
Fe1 C4 B2 O3 -89.5(4) . . . . ?
C5 C4 B2 O4 3.0(5) . . . . ?
C3 C4 B2 O4 175.8(3) . . . . ?
Fe1 C4 B2 O4 91.6(4) . . . . ?
C4 C3 Fe1 C3 45(51) . . . 3 ?
C1 C3 Fe1 C3 166(51) . . . 3 ?
C4 C3 Fe1 C5 141.72(18) . . . 3 ?
C1 C3 Fe1 C5 -97.56(19) . . . 3 ?
C4 C3 Fe1 C5 -38.27(18) . . . . ?
C1 C3 Fe1 C5 82.44(19) . . . . ?
C4 C3 Fe1 C2 -82.01(19) . . . . ?
C1 C3 Fe1 C2 38.71(18) . . . . ?
C4 C3 Fe1 C2 97.99(19) . . . 3 ?
C1 C3 Fe1 C2 -141.29(18) . . . 3 ?
C4 C3 Fe1 C4 180.0 . . . 3 ?
C1 C3 Fe1 C4 -59.3(3) . . . 3 ?
C1 C3 Fe1 C4 120.7(3) . . . . ?
C4 C3 Fe1 C1 -120.7(3) . . . . ?
C4 C3 Fe1 C1 59.3(3) . . . 3 ?
C1 C3 Fe1 C1 180.0 . . . 3 ?
C2 C5 Fe1 C3 98.48(19) . . . 3 ?
C4 C5 Fe1 C3 -141.59(17) . . . 3 ?
C2 C5 Fe1 C3 -81.53(19) . . . . ?
C4 C5 Fe1 C3 38.41(17) . . . . ?
C2 C5 Fe1 C5 -136(17) . . . 3 ?
C4 C5 Fe1 C5 -16(17) . . . 3 ?
C4 C5 Fe1 C2 119.9(3) . . . . ?
C2 C5 Fe1 C2 180.0 . . . 3 ?
C4 C5 Fe1 C2 -60.1(3) . . . 3 ?
C2 C5 Fe1 C4 60.1(3) . . . 3 ?
C4 C5 Fe1 C4 180.0 . . . 3 ?
C2 C5 Fe1 C4 -119.9(3) . . . . ?
C2 C5 Fe1 C1 -37.51(17) . . . . ?
C4 C5 Fe1 C1 82.42(18) . . . . ?
C2 C5 Fe1 C1 142.49(17) . . . 3 ?
C4 C5 Fe1 C1 -97.58(18) . . . 3 ?
C5 C2 Fe1 C3 -98.53(19) . . . 3 ?
C1 C2 Fe1 C3 141.44(18) . . . 3 ?
C5 C2 Fe1 C3 81.47(19) . . . . ?
C1 C2 Fe1 C3 -38.56(18) . . . . ?
C5 C2 Fe1 C5 180.0 . . . 3 ?
C1 C2 Fe1 C5 60.0(3) . . . 3 ?
C1 C2 Fe1 C5 -120.0(3) . . . . ?
C5 C2 Fe1 C2 11(5) . . . 3 ?
C1 C2 Fe1 C2 -109(5) . . . 3 ?
C5 C2 Fe1 C4 -142.62(18) . . . 3 ?
C1 C2 Fe1 C4 97.36(19) . . . 3 ?
C5 C2 Fe1 C4 37.38(18) . . . . ?
C1 C2 Fe1 C4 -82.64(19) . . . . ?
C5 C2 Fe1 C1 120.0(3) . . . . ?
C5 C2 Fe1 C1 -60.0(3) . . . 3 ?
C1 C2 Fe1 C1 180.0 . . . 3 ?
C5 C4 Fe1 C3 61.8(3) . . . 3 ?
C3 C4 Fe1 C3 180.0 . . . 3 ?
B2 C4 Fe1 C3 -63.4(3) . . . 3 ?
C5 C4 Fe1 C3 -118.2(3) . . . . ?
B2 C4 Fe1 C3 116.6(3) . . . . ?
C5 C4 Fe1 C5 180.0 . . . 3 ?
C3 C4 Fe1 C5 -61.8(3) . . . 3 ?
B2 C4 Fe1 C5 54.8(3) . . . 3 ?
C3 C4 Fe1 C5 118.2(3) . . . . ?
B2 C4 Fe1 C5 -125.2(3) . . . . ?
C5 C4 Fe1 C2 -37.16(18) . . . . ?
C3 C4 Fe1 C2 80.99(19) . . . . ?
B2 C4 Fe1 C2 -162.4(3) . . . . ?
C5 C4 Fe1 C2 142.84(18) . . . 3 ?
C3 C4 Fe1 C2 -99.01(19) . . . 3 ?
B2 C4 Fe1 C2 17.6(3) . . . 3 ?
C5 C4 Fe1 C4 138(7) . . . 3 ?
C3 C4 Fe1 C4 -104(7) . . . 3 ?
B2 C4 Fe1 C4 13(7) . . . 3 ?
C5 C4 Fe1 C1 -81.23(19) . . . . ?
C3 C4 Fe1 C1 36.93(17) . . . . ?
B2 C4 Fe1 C1 153.5(3) . . . . ?
C5 C4 Fe1 C1 98.77(19) . . . 3 ?
C3 C4 Fe1 C1 -143.07(17) . . . 3 ?
B2 C4 Fe1 C1 -26.5(3) . . . 3 ?
C3 C1 Fe1 C3 180.0 . . . 3 ?
C2 C1 Fe1 C3 -62.3(3) . . . 3 ?
B1 C1 Fe1 C3 63.2(3) . . . 3 ?
C2 C1 Fe1 C3 117.7(3) . . . . ?
B1 C1 Fe1 C3 -116.8(3) . . . . ?
C3 C1 Fe1 C5 99.33(19) . . . 3 ?
C2 C1 Fe1 C5 -142.96(18) . . . 3 ?
B1 C1 Fe1 C5 -17.4(3) . . . 3 ?
C3 C1 Fe1 C5 -80.67(19) . . . . ?
C2 C1 Fe1 C5 37.04(18) . . . . ?
B1 C1 Fe1 C5 162.6(3) . . . . ?
C3 C1 Fe1 C2 -117.7(3) . . . . ?
B1 C1 Fe1 C2 125.5(3) . . . . ?
C3 C1 Fe1 C2 62.3(3) . . . 3 ?
C2 C1 Fe1 C2 180.0 . . . 3 ?
B1 C1 Fe1 C2 -54.5(3) . . . 3 ?
C3 C1 Fe1 C4 143.05(18) . . . 3 ?
C2 C1 Fe1 C4 -99.24(19) . . . 3 ?
B1 C1 Fe1 C4 26.3(3) . . . 3 ?
C3 C1 Fe1 C4 -36.95(18) . . . . ?
C2 C1 Fe1 C4 80.76(19) . . . . ?
B1 C1 Fe1 C4 -153.7(3) . . . . ?
C3 C1 Fe1 C1 -31.6(12) . . . 3 ?
C2 C1 Fe1 C1 86.2(12) . . . 3 ?
B1 C1 Fe1 C1 -148.3(12) . . . 3 ?
O2 B1 O1 C12 -2.6(4) . . . . ?
C1 B1 O1 C12 175.6(3) . . . . ?
C11 C12 O1 B1 7.3(4) . . . . ?
O1 B1 O2 C11 -3.4(4) . . . . ?
C1 B1 O2 C11 178.5(3) . . . . ?
C12 C11 O2 B1 7.8(4) . . . . ?
O4 B2 O3 C13 -1.3(4) . . . . ?
C4 B2 O3 C13 179.7(3) . . . . ?
C14 C13 O3 B2 -0.2(4) . . . . ?
O3 B2 O4 C14 2.2(4) . . . . ?
C4 B2 O4 C14 -178.8(3) . . . . ?
C13 C14 O4 B2 -2.1(4) . . . . ?
