#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:48:09 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179078 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/40/4304096.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_4304096
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_absolute_configuration syn
_chemical_formula_sum            'C30 H40 B2 Fe O4'
_chemical_formula_weight         542.09
_chemical_name_common            sa0419
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 92.140(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.0381(3)
_cell_length_b                   7.4076(3)
_cell_length_c                   18.2949(7)
_cell_measurement_reflns_used    12658
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.91
_cell_volume                     1359.43(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 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0740
_diffrn_reflns_av_sigmaI/netI    0.0858
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11317
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  0.9544
_exptl_absorpt_correction_T_min  0.8524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         5346
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0605P)²+0.6250P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1349
_reflns_number_gt                4388
_reflns_number_total             5346
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701494p-file004.cif
_cod_data_source_block           sa0419
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4304096
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
C1 C 0.1024(5) 0.1493(7) 0.3334(2) 0.0344(11) Uani 1 1 d . . .
H1 H 0.0099 0.1294 0.3391 0.041 Uiso 1 1 calc R . .
C2 C 0.1591(4) 0.2710(6) 0.2841(2) 0.0305(10) Uani 1 1 d . . .
H2 H 0.1115 0.3478 0.2508 0.037 Uiso 1 1 calc R . .
C3 C 0.2988(4) 0.2586(6) 0.2932(2) 0.0277(9) Uani 1 1 d . . .
H3 H 0.3612 0.3263 0.2666 0.033 Uiso 1 1 calc R . .
C4 C 0.3319(4) 0.1292(6) 0.3481(2) 0.0277(9) Uani 1 1 d . . .
C5 C 0.2077(4) 0.0619(6) 0.3731(2) 0.0314(11) Uani 1 1 d . . .
H5 H 0.1976 -0.0266 0.4100 0.038 Uiso 1 1 calc R . .
C6 C 0.1272(5) -0.2102(6) 0.2227(3) 0.0341(11) Uani 1 1 d . . .
H6 H 0.0461 -0.2604 0.2386 0.041 Uiso 1 1 calc R . .
C7 C 0.1389(4) -0.0753(6) 0.1668(2) 0.0317(10) Uani 1 1 d . . .
C8 C 0.2792(4) -0.0413(7) 0.1606(2) 0.0369(12) Uani 1 1 d . . .
H8 H 0.3182 0.0420 0.1282 0.044 Uiso 1 1 calc R . .
C9 C 0.3486(5) -0.1544(7) 0.2116(2) 0.0393(12) Uani 1 1 d . . .
H9 H 0.4428 -0.1607 0.2185 0.047 Uiso 1 1 calc R . .
C10 C 0.2563(5) -0.2559(6) 0.2502(3) 0.0396(12) Uani 1 1 d . . .
H10 H 0.2769 -0.3402 0.2881 0.047 Uiso 1 1 calc R . .
C11 C 0.6768(5) -0.0189(7) 0.5082(2) 0.0387(13) Uani 1 1 d . . .
H11A H 0.6619 0.1118 0.5070 0.058 Uiso 1 1 calc R . .
H11B H 0.7715 -0.0434 0.5188 0.058 Uiso 1 1 calc R . .
H11C H 0.6237 -0.0729 0.5464 0.058 Uiso 1 1 calc R . .
C12 C 0.6353(4) -0.0998(6) 0.4346(2) 0.0282(9) Uani 1 1 d . . .
C13 C 0.6950(4) 0.0067(7) 0.36872(19) 0.0284(8) Uani 1 1 d . . .
H13 H 0.7668 0.0890 0.3882 0.034 Uiso 1 1 calc R . .
C14 C 0.7519(4) -0.1107(6) 0.3074(2) 0.0323(10) Uani 1 1 d . . .
H14A H 0.6982 -0.0908 0.2616 0.039 Uiso 1 1 calc R . .
H14B H 0.8443 -0.0719 0.2988 0.039 Uiso 1 1 calc R . .
C15 C 0.7517(5) -0.3115(6) 0.3258(2) 0.0334(10) Uani 1 1 d . . .
H15 H 0.7889 -0.3917 0.2877 0.040 Uiso 1 1 calc R . .
C16 C 0.6604(4) -0.3011(6) 0.4287(2) 0.0275(9) Uani 1 1 d . . .
H16 H 0.6271 -0.3747 0.4700 0.033 Uiso 1 1 calc R . .
C17 C 0.6123(4) -0.3657(6) 0.3512(2) 0.0311(10) Uani 1 1 d . . .
H17A H 0.5934 -0.4967 0.3479 0.037 Uiso 1 1 calc R . .
H17B H 0.5383 -0.2935 0.3290 0.037 Uiso 1 1 calc R . .
C18 C 0.8062(5) -0.3480(7) 0.4058(2) 0.0302(10) Uani 1 1 d . . .
C19 C 0.9267(4) -0.2392(7) 0.4343(2) 0.0367(11) Uani 1 1 d . . .
H19A H 0.9452 -0.2681 0.4860 0.055 Uiso 1 1 calc R . .
H19B H 0.9076 -0.1100 0.4293 0.055 Uiso 1 1 calc R . .
H19C H 1.0045 -0.2697 0.4060 0.055 Uiso 1 1 calc R . .
C20 C 0.8374(5) -0.5449(6) 0.4169(2) 0.0416(13) Uani 1 1 d . . .
H20A H 0.9184 -0.5758 0.3913 0.062 Uiso 1 1 calc R . .
H20B H 0.7628 -0.6179 0.3974 0.062 Uiso 1 1 calc R . .
H20C H 0.8514 -0.5694 0.4693 0.062 Uiso 1 1 calc R . .
C21 C -0.2476(5) -0.0069(9) 0.0243(3) 0.0451(13) Uani 1 1 d . . .
H21A H -0.1764 -0.0698 -0.0007 0.068 Uiso 1 1 calc R . .
H21B H -0.2968 0.0706 -0.0107 0.068 Uiso 1 1 calc R . .
H21C H -0.3085 -0.0956 0.0445 0.068 Uiso 1 1 calc R . .
C22 C -0.1871(4) 0.1082(6) 0.0858(2) 0.0306(10) Uani 1 1 d . . .
C23 C -0.0815(4) 0.2492(7) 0.0587(2) 0.0342(11) Uani 1 1 d . . .
H23 H -0.0860 0.2528 0.0041 0.041 Uiso 1 1 calc R . .
C24 C -0.0964(5) 0.4411(6) 0.0882(2) 0.0369(11) Uani 1 1 d . . .
H24A H -0.0135 0.4749 0.1158 0.044 Uiso 1 1 calc R . .
H24B H -0.1077 0.5253 0.0464 0.044 Uiso 1 1 calc R . .
C25 C -0.2142(4) 0.4631(6) 0.1378(2) 0.0335(11) Uani 1 1 d . . .
H25 H -0.2254 0.5865 0.1590 0.040 Uiso 1 1 calc R . .
C26 C -0.2126(5) 0.3072(6) 0.1935(2) 0.0332(11) Uani 1 1 d . . .
H26A H -0.2645 0.3310 0.2375 0.040 Uiso 1 1 calc R . .
H26B H -0.1225 0.2607 0.2069 0.040 Uiso 1 1 calc R . .
C27 C -0.2888(4) 0.1959(6) 0.1333(2) 0.0279(9) Uani 1 1 d . . .
H27 H -0.3587 0.1128 0.1515 0.033 Uiso 1 1 calc R . .
C28 C -0.3418(4) 0.3791(7) 0.1019(2) 0.0334(10) Uani 1 1 d . . .
C29 C -0.3687(5) 0.4050(8) 0.0197(2) 0.0429(12) Uani 1 1 d . . .
H29A H -0.4433 0.3279 0.0033 0.064 Uiso 1 1 calc R . .
H29B H -0.2889 0.3720 -0.0065 0.064 Uiso 1 1 calc R . .
H29C H -0.3911 0.5316 0.0098 0.064 Uiso 1 1 calc R . .
C30 C -0.4678(5) 0.4385(8) 0.1408(3) 0.0464(13) Uani 1 1 d . . .
H30A H -0.4866 0.5655 0.1296 0.070 Uiso 1 1 calc R . .
H30B H -0.4535 0.4238 0.1938 0.070 Uiso 1 1 calc R . .
H30C H -0.5434 0.3640 0.1239 0.070 Uiso 1 1 calc R . .
B1 B 0.4711(5) 0.0585(6) 0.3714(2) 0.0277(12) Uani 1 1 d . . .
B2 B 0.0244(5) 0.0279(9) 0.1270(2) 0.0323(11) Uani 1 1 d . . .
Fe1 Fe 0.22313(5) 0.01358(7) 0.26420(3) 0.02408(15) Uani 1 1 d . . .
O1 O 0.4920(3) -0.0681(4) 0.42468(15) 0.0306(7) Uani 1 1 d . . .
O2 O 0.5860(3) 0.1146(4) 0.33942(15) 0.0314(7) Uani 1 1 d . . .
O3 O -0.1065(3) -0.0176(4) 0.13145(15) 0.0330(8) Uani 1 1 d . . .
O4 O 0.0465(3) 0.1747(5) 0.08337(15) 0.0354(8) 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
C2 C1 C5 108.0(4) . . ?
C2 C1 Fe1 69.9(3) . . ?
C5 C1 Fe1 69.2(2) . . ?
C2 C1 H1 126.0 . . ?
C5 C1 H1 126.0 . . ?
Fe1 C1 H1 126.5 . . ?
C3 C2 C1 107.9(4) . . ?
C3 C2 Fe1 69.1(2) . . ?
C1 C2 Fe1 69.8(3) . . ?
C3 C2 H2 126.1 . . ?
C1 C2 H2 126.1 . . ?
Fe1 C2 H2 126.6 . . ?
C2 C3 C4 109.4(4) . . ?
C2 C3 Fe1 70.5(2) . . ?
C4 C3 Fe1 69.9(2) . . ?
C2 C3 H3 125.3 . . ?
C4 C3 H3 125.3 . . ?
Fe1 C3 H3 125.9 . . ?
C3 C4 C5 106.1(4) . . ?
C3 C4 B1 127.7(4) . . ?
C5 C4 B1 125.9(4) . . ?
C3 C4 Fe1 69.3(2) . . ?
C5 C4 Fe1 69.2(2) . . ?
B1 C4 Fe1 121.4(3) . . ?
C1 C5 C4 108.6(4) . . ?
C1 C5 Fe1 70.3(2) . . ?
C4 C5 Fe1 69.6(2) . . ?
C1 C5 H5 125.7 . . ?
C4 C5 H5 125.7 . . ?
Fe1 C5 H5 126.1 . . ?
C10 C6 C7 108.8(4) . . ?
C10 C6 Fe1 69.5(3) . . ?
C7 C6 Fe1 69.6(2) . . ?
C10 C6 H6 125.6 . . ?
C7 C6 H6 125.6 . . ?
Fe1 C6 H6 126.9 . . ?
C6 C7 C8 106.5(4) . . ?
C6 C7 B2 127.0(4) . . ?
C8 C7 B2 126.2(4) . . ?
C6 C7 Fe1 69.3(2) . . ?
C8 C7 Fe1 68.9(2) . . ?
B2 C7 Fe1 121.8(3) . . ?
C9 C8 C7 107.7(4) . . ?
C9 C8 Fe1 69.7(2) . . ?
C7 C8 Fe1 69.9(2) . . ?
C9 C8 H8 126.2 . . ?
C7 C8 H8 126.2 . . ?
Fe1 C8 H8 125.8 . . ?
C10 C9 C8 109.3(4) . . ?
C10 C9 Fe1 70.0(3) . . ?
C8 C9 Fe1 69.6(2) . . ?
C10 C9 H9 125.4 . . ?
C8 C9 H9 125.4 . . ?
Fe1 C9 H9 126.6 . . ?
C9 C10 C6 107.8(4) . . ?
C9 C10 Fe1 69.7(3) . . ?
C6 C10 Fe1 70.0(3) . . ?
C9 C10 H10 126.1 . . ?
C6 C10 H10 126.1 . . ?
Fe1 C10 H10 125.7 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O1 C12 C16 108.3(3) . . ?
O1 C12 C11 106.4(3) . . ?
C16 C12 C11 114.3(4) . . ?
O1 C12 C13 103.0(3) . . ?
C16 C12 C13 111.6(4) . . ?
C11 C12 C13 112.4(4) . . ?
O2 C13 C14 109.7(3) . . ?
O2 C13 C12 104.9(3) . . ?
C14 C13 C12 115.7(4) . . ?
O2 C13 H13 108.8 . . ?
C14 C13 H13 108.8 . . ?
C12 C13 H13 108.8 . . ?
C15 C14 C13 112.7(4) . . ?
C15 C14 H14A 109.1 . . ?
C13 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C14 C15 C17 109.2(4) . . ?
C14 C15 C18 111.8(4) . . ?
C17 C15 C18 87.9(3) . . ?
C14 C15 H15 115.0 . . ?
C17 C15 H15 115.0 . . ?
C18 C15 H15 115.0 . . ?
C12 C16 C17 108.7(3) . . ?
C12 C16 C18 113.2(4) . . ?
C17 C16 C18 87.1(3) . . ?
C12 C16 H16 114.9 . . ?
C17 C16 H16 114.9 . . ?
C18 C16 H16 114.9 . . ?
C15 C17 C16 86.6(3) . . ?
C15 C17 H17A 114.2 . . ?
C16 C17 H17A 114.2 . . ?
C15 C17 H17B 114.2 . . ?
C16 C17 H17B 114.2 . . ?
H17A C17 H17B 111.4 . . ?
C20 C18 C19 107.9(4) . . ?
C20 C18 C15 111.0(4) . . ?
C19 C18 C15 118.2(4) . . ?
C20 C18 C16 111.6(4) . . ?
C19 C18 C16 121.6(4) . . ?
C15 C18 C16 85.1(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O3 C22 C27 108.4(3) . . ?
O3 C22 C21 105.1(4) . . ?
C27 C22 C21 114.0(4) . . ?
O3 C22 C23 103.6(3) . . ?
C27 C22 C23 111.8(4) . . ?
C21 C22 C23 113.1(4) . . ?
O4 C23 C24 109.9(4) . . ?
O4 C23 C22 104.3(4) . . ?
C24 C23 C22 115.4(4) . . ?
O4 C23 H23 109.0 . . ?
C24 C23 H23 109.0 . . ?
C22 C23 H23 109.0 . . ?
C25 C24 C23 113.4(4) . . ?
C25 C24 H24A 108.9 . . ?
C23 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
C23 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
C24 C25 C26 108.9(4) . . ?
C24 C25 C28 110.6(4) . . ?
C26 C25 C28 88.1(3) . . ?
C24 C25 H25 115.4 . . ?
C26 C25 H25 115.4 . . ?
C28 C25 H25 115.4 . . ?
C25 C26 C27 86.4(3) . . ?
C25 C26 H26A 114.3 . . ?
C27 C26 H26A 114.3 . . ?
C25 C26 H26B 114.3 . . ?
C27 C26 H26B 114.3 . . ?
H26A C26 H26B 111.4 . . ?
C22 C27 C26 108.1(3) . . ?
C22 C27 C28 113.0(3) . . ?
C26 C27 C28 87.2(3) . . ?
C22 C27 H27 115.1 . . ?
C26 C27 H27 115.1 . . ?
C28 C27 H27 115.1 . . ?
C29 C28 C30 107.5(4) . . ?
C29 C28 C25 118.7(4) . . ?
C30 C28 C25 111.7(4) . . ?
C29 C28 C27 121.1(4) . . ?
C30 C28 C27 110.7(4) . . ?
C25 C28 C27 85.9(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O1 B1 O2 113.8(4) . . ?
O1 B1 C4 123.1(4) . . ?
O2 B1 C4 123.2(4) . . ?
O3 B2 O4 114.1(4) . . ?
O3 B2 C7 123.6(5) . . ?
O4 B2 C7 122.3(4) . . ?
C3 Fe1 C5 68.22(17) . . ?
C3 Fe1 C8 107.89(19) . . ?
C5 Fe1 C8 168.21(17) . . ?
C3 Fe1 C9 115.9(2) . . ?
C5 Fe1 C9 129.86(17) . . ?
C8 Fe1 C9 40.69(18) . . ?
C3 Fe1 C4 40.84(18) . . ?
C5 Fe1 C4 41.19(17) . . ?
C8 Fe1 C4 128.71(18) . . ?
C9 Fe1 C4 106.82(18) . . ?
C3 Fe1 C10 147.74(19) . . ?
C5 Fe1 C10 108.2(2) . . ?
C8 Fe1 C10 68.7(2) . . ?
C9 Fe1 C10 40.3(2) . . ?
C4 Fe1 C10 114.82(18) . . ?
C3 Fe1 C6 170.48(17) . . ?
C5 Fe1 C6 116.93(19) . . ?
C8 Fe1 C6 68.7(2) . . ?
C9 Fe1 C6 67.7(2) . . ?
C4 Fe1 C6 148.19(18) . . ?
C10 Fe1 C6 40.43(18) . . ?
C3 Fe1 C1 67.93(18) . . ?
C5 Fe1 C1 40.55(17) . . ?
C8 Fe1 C1 149.67(18) . . ?
C9 Fe1 C1 169.1(2) . . ?
C4 Fe1 C1 68.93(18) . . ?
C10 Fe1 C1 131.3(2) . . ?
C6 Fe1 C1 110.22(19) . . ?
C3 Fe1 C2 40.40(17) . . ?
C5 Fe1 C2 68.06(17) . . ?
C8 Fe1 C2 116.77(19) . . ?
C9 Fe1 C2 148.8(2) . . ?
C4 Fe1 C2 68.76(17) . . ?
C10 Fe1 C2 170.3(2) . . ?
C6 Fe1 C2 132.29(18) . . ?
C1 Fe1 C2 40.26(19) . . ?
C3 Fe1 C7 130.65(18) . . ?
C5 Fe1 C7 149.56(17) . . ?
C8 Fe1 C7 41.21(17) . . ?
C9 Fe1 C7 68.64(17) . . ?
C4 Fe1 C7 168.61(18) . . ?
C10 Fe1 C7 68.99(18) . . ?
C6 Fe1 C7 41.06(18) . . ?
C1 Fe1 C7 117.41(17) . . ?
C2 Fe1 C7 109.34(17) . . ?
B1 O1 C12 108.9(3) . . ?
B1 O2 C13 108.1(3) . . ?
B2 O3 C22 108.7(4) . . ?
B2 O4 C23 108.7(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
C1 C2 1.410(7) . ?
C1 C5 1.415(6) . ?
C1 Fe1 2.049(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.409(6) . ?
C2 Fe1 2.049(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.420(6) . ?
C3 Fe1 2.031(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.433(6) . ?
C4 B1 1.538(6) . ?
C4 Fe1 2.039(4) . ?
C5 Fe1 2.035(4) . ?
C5 H5 0.9500 . ?
C6 C10 1.413(6) . ?
C6 C7 1.438(7) . ?
C6 Fe1 2.048(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.439(6) . ?
C7 B2 1.540(7) . ?
C7 Fe1 2.052(4) . ?
C8 C9 1.417(6) . ?
C8 Fe1 2.038(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.405(8) . ?
C9 Fe1 2.038(4) . ?
C9 H9 0.9500 . ?
C10 Fe1 2.042(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.518(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 O1 1.463(5) . ?
C12 C16 1.517(6) . ?
C12 C13 1.578(6) . ?
C13 O2 1.442(5) . ?
C13 C14 1.545(6) . ?
C13 H13 1.0000 . ?
C14 C15 1.525(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C17 1.544(6) . ?
C15 C18 1.566(5) . ?
C15 H15 1.0000 . ?
C16 C17 1.554(5) . ?
C16 C18 1.577(6) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C20 1.504(7) . ?
C18 C19 1.529(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.521(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 O3 1.473(5) . ?
C22 C27 1.511(6) . ?
C22 C23 1.581(7) . ?
C23 O4 1.455(5) . ?
C23 C24 1.529(7) . ?
C23 H23 1.0000 . ?
C24 C25 1.527(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.540(6) . ?
C25 C28 1.548(6) . ?
C25 H25 1.0000 . ?
C26 C27 1.553(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.560(7) . ?
C27 H27 1.0000 . ?
C28 C29 1.530(6) . ?
C28 C30 1.538(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
B1 O1 1.364(5) . ?
B1 O2 1.377(6) . ?
B2 O3 1.362(6) . ?
B2 O4 1.372(7) . ?
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
C5 C1 C2 C3 0.1(5) . . . . ?
Fe1 C1 C2 C3 -58.8(3) . . . . ?
C5 C1 C2 Fe1 58.9(3) . . . . ?
C1 C2 C3 C4 0.0(5) . . . . ?
Fe1 C2 C3 C4 -59.3(3) . . . . ?
C1 C2 C3 Fe1 59.3(3) . . . . ?
C2 C3 C4 C5 -0.1(5) . . . . ?
Fe1 C3 C4 C5 -59.8(3) . . . . ?
C2 C3 C4 B1 173.9(4) . . . . ?
Fe1 C3 C4 B1 114.3(4) . . . . ?
C2 C3 C4 Fe1 59.6(3) . . . . ?
C2 C1 C5 C4 -0.2(5) . . . . ?
Fe1 C1 C5 C4 59.2(3) . . . . ?
C2 C1 C5 Fe1 -59.3(3) . . . . ?
C3 C4 C5 C1 0.2(5) . . . . ?
B1 C4 C5 C1 -174.0(4) . . . . ?
Fe1 C4 C5 C1 -59.6(3) . . . . ?
C3 C4 C5 Fe1 59.8(3) . . . . ?
B1 C4 C5 Fe1 -114.4(4) . . . . ?
C10 C6 C7 C8 0.5(5) . . . . ?
Fe1 C6 C7 C8 59.1(3) . . . . ?
C10 C6 C7 B2 -173.5(4) . . . . ?
Fe1 C6 C7 B2 -114.9(4) . . . . ?
C10 C6 C7 Fe1 -58.6(3) . . . . ?
C6 C7 C8 C9 0.3(5) . . . . ?
B2 C7 C8 C9 174.4(4) . . . . ?
Fe1 C7 C8 C9 59.7(3) . . . . ?
C6 C7 C8 Fe1 -59.4(3) . . . . ?
B2 C7 C8 Fe1 114.7(4) . . . . ?
C7 C8 C9 C10 -1.0(5) . . . . ?
Fe1 C8 C9 C10 58.9(3) . . . . ?
C7 C8 C9 Fe1 -59.8(3) . . . . ?
C8 C9 C10 C6 1.3(5) . . . . ?
Fe1 C9 C10 C6 60.0(3) . . . . ?
C8 C9 C10 Fe1 -58.7(3) . . . . ?
C7 C6 C10 C9 -1.1(5) . . . . ?
Fe1 C6 C10 C9 -59.8(3) . . . . ?
C7 C6 C10 Fe1 58.6(3) . . . . ?
O1 C12 C13 O2 11.7(4) . . . . ?
C16 C12 C13 O2 127.7(4) . . . . ?
C11 C12 C13 O2 -102.4(4) . . . . ?
O1 C12 C13 C14 -109.4(4) . . . . ?
C16 C12 C13 C14 6.6(4) . . . . ?
C11 C12 C13 C14 136.5(4) . . . . ?
O2 C13 C14 C15 -124.0(4) . . . . ?
C12 C13 C14 C15 -5.6(5) . . . . ?
C13 C14 C15 C17 49.8(4) . . . . ?
C13 C14 C15 C18 -45.7(5) . . . . ?
O1 C12 C16 C17 61.1(4) . . . . ?
C11 C12 C16 C17 179.5(4) . . . . ?
C13 C12 C16 C17 -51.6(4) . . . . ?
O1 C12 C16 C18 156.1(3) . . . . ?
C11 C12 C16 C18 -85.5(4) . . . . ?
C13 C12 C16 C18 43.4(4) . . . . ?
C14 C15 C17 C16 -85.0(4) . . . . ?
C18 C15 C17 C16 27.4(3) . . . . ?
C12 C16 C17 C15 86.3(4) . . . . ?
C18 C16 C17 C15 -27.2(3) . . . . ?
C14 C15 C18 C20 -165.9(4) . . . . ?
C17 C15 C18 C20 84.2(4) . . . . ?
C14 C15 C18 C19 -40.6(5) . . . . ?
C17 C15 C18 C19 -150.4(4) . . . . ?
C14 C15 C18 C16 82.8(4) . . . . ?
C17 C15 C18 C16 -27.0(3) . . . . ?
C12 C16 C18 C20 167.0(3) . . . . ?
C17 C16 C18 C20 -83.8(4) . . . . ?
C12 C16 C18 C19 37.9(5) . . . . ?
C17 C16 C18 C19 147.1(4) . . . . ?
C12 C16 C18 C15 -82.3(4) . . . . ?
C17 C16 C18 C15 26.8(3) . . . . ?
O3 C22 C23 O4 7.4(4) . . . . ?
C27 C22 C23 O4 123.8(3) . . . . ?
C21 C22 C23 O4 -105.9(4) . . . . ?
O3 C22 C23 C24 -113.3(4) . . . . ?
C27 C22 C23 C24 3.2(5) . . . . ?
C21 C22 C23 C24 133.5(4) . . . . ?
O4 C23 C24 C25 -118.8(4) . . . . ?
C22 C23 C24 C25 -1.3(5) . . . . ?
C23 C24 C25 C26 47.0(5) . . . . ?
C23 C24 C25 C28 -48.3(5) . . . . ?
C24 C25 C26 C27 -84.7(4) . . . . ?
C28 C25 C26 C27 26.4(3) . . . . ?
O3 C22 C27 C26 63.1(4) . . . . ?
C21 C22 C27 C26 179.7(4) . . . . ?
C23 C22 C27 C26 -50.5(4) . . . . ?
O3 C22 C27 C28 157.8(3) . . . . ?
C21 C22 C27 C28 -85.5(5) . . . . ?
C23 C22 C27 C28 44.3(5) . . . . ?
C25 C26 C27 C22 87.1(4) . . . . ?
C25 C26 C27 C28 -26.2(3) . . . . ?
C24 C25 C28 C29 -40.1(6) . . . . ?
C26 C25 C28 C29 -149.7(4) . . . . ?
C24 C25 C28 C30 -166.1(4) . . . . ?
C26 C25 C28 C30 84.4(4) . . . . ?
C24 C25 C28 C27 83.3(4) . . . . ?
C26 C25 C28 C27 -26.3(3) . . . . ?
C22 C27 C28 C29 38.8(6) . . . . ?
C26 C27 C28 C29 147.3(4) . . . . ?
C22 C27 C28 C30 165.9(4) . . . . ?
C26 C27 C28 C30 -85.6(4) . . . . ?
C22 C27 C28 C25 -82.4(4) . . . . ?
C26 C27 C28 C25 26.1(3) . . . . ?
C3 C4 B1 O1 -179.3(4) . . . . ?
C5 C4 B1 O1 -6.3(6) . . . . ?
Fe1 C4 B1 O1 -92.3(4) . . . . ?
C3 C4 B1 O2 -0.6(7) . . . . ?
C5 C4 B1 O2 172.3(4) . . . . ?
Fe1 C4 B1 O2 86.4(5) . . . . ?
C6 C7 B2 O3 -11.3(7) . . . . ?
C8 C7 B2 O3 175.7(4) . . . . ?
Fe1 C7 B2 O3 -98.4(5) . . . . ?
C6 C7 B2 O4 168.9(4) . . . . ?
C8 C7 B2 O4 -4.0(7) . . . . ?
Fe1 C7 B2 O4 81.9(5) . . . . ?
C2 C3 Fe1 C5 -81.3(3) . . . . ?
C4 C3 Fe1 C5 39.0(3) . . . . ?
C2 C3 Fe1 C8 110.5(3) . . . . ?
C4 C3 Fe1 C8 -129.2(3) . . . . ?
C2 C3 Fe1 C9 153.7(3) . . . . ?
C4 C3 Fe1 C9 -86.0(3) . . . . ?
C2 C3 Fe1 C4 -120.3(4) . . . . ?
C2 C3 Fe1 C10 -171.2(4) . . . . ?
C4 C3 Fe1 C10 -50.9(5) . . . . ?
C2 C3 Fe1 C6 43.2(13) . . . . ?
C4 C3 Fe1 C6 163.5(11) . . . . ?
C2 C3 Fe1 C1 -37.4(3) . . . . ?
C4 C3 Fe1 C1 82.9(3) . . . . ?
C4 C3 Fe1 C2 120.3(4) . . . . ?
C2 C3 Fe1 C7 70.4(3) . . . . ?
C4 C3 Fe1 C7 -169.3(3) . . . . ?
C1 C5 Fe1 C3 81.1(3) . . . . ?
C4 C5 Fe1 C3 -38.7(3) . . . . ?
C1 C5 Fe1 C8 153.9(9) . . . . ?
C4 C5 Fe1 C8 34.1(11) . . . . ?
C1 C5 Fe1 C9 -172.7(3) . . . . ?
C4 C5 Fe1 C9 67.6(4) . . . . ?
C1 C5 Fe1 C4 119.7(4) . . . . ?
C1 C5 Fe1 C10 -133.1(3) . . . . ?
C4 C5 Fe1 C10 107.1(3) . . . . ?
C1 C5 Fe1 C6 -90.1(3) . . . . ?
C4 C5 Fe1 C6 150.1(3) . . . . ?
C4 C5 Fe1 C1 -119.7(4) . . . . ?
C1 C5 Fe1 C2 37.4(3) . . . . ?
C4 C5 Fe1 C2 -82.4(3) . . . . ?
C1 C5 Fe1 C7 -53.7(5) . . . . ?
C4 C5 Fe1 C7 -173.5(3) . . . . ?
C9 C8 Fe1 C3 109.2(3) . . . . ?
C7 C8 Fe1 C3 -132.1(3) . . . . ?
C9 C8 Fe1 C5 40.4(11) . . . . ?
C7 C8 Fe1 C5 159.1(9) . . . . ?
C7 C8 Fe1 C9 118.7(4) . . . . ?
C9 C8 Fe1 C4 68.7(4) . . . . ?
C7 C8 Fe1 C4 -172.6(3) . . . . ?
C9 C8 Fe1 C10 -36.7(3) . . . . ?
C7 C8 Fe1 C10 82.0(3) . . . . ?
C9 C8 Fe1 C6 -80.2(3) . . . . ?
C7 C8 Fe1 C6 38.5(3) . . . . ?
C9 C8 Fe1 C1 -174.1(4) . . . . ?
C7 C8 Fe1 C1 -55.4(5) . . . . ?
C9 C8 Fe1 C2 152.1(3) . . . . ?
C7 C8 Fe1 C2 -89.3(3) . . . . ?
C9 C8 Fe1 C7 -118.7(4) . . . . ?
C10 C9 Fe1 C3 151.7(3) . . . . ?
C8 C9 Fe1 C3 -87.6(3) . . . . ?
C10 C9 Fe1 C5 69.3(3) . . . . ?
C8 C9 Fe1 C5 -170.1(3) . . . . ?
C10 C9 Fe1 C8 -120.7(4) . . . . ?
C10 C9 Fe1 C4 108.8(3) . . . . ?
C8 C9 Fe1 C4 -130.6(3) . . . . ?
C8 C9 Fe1 C10 120.7(4) . . . . ?
C10 C9 Fe1 C6 -37.9(3) . . . . ?
C8 C9 Fe1 C6 82.7(3) . . . . ?
C10 C9 Fe1 C1 43.4(11) . . . . ?
C8 C9 Fe1 C1 164.0(10) . . . . ?
C10 C9 Fe1 C2 -174.6(3) . . . . ?
C8 C9 Fe1 C2 -54.0(5) . . . . ?
C10 C9 Fe1 C7 -82.3(3) . . . . ?
C8 C9 Fe1 C7 38.4(3) . . . . ?
C5 C4 Fe1 C3 117.4(4) . . . . ?
B1 C4 Fe1 C3 -122.4(5) . . . . ?
C3 C4 Fe1 C5 -117.4(4) . . . . ?
B1 C4 Fe1 C5 120.2(5) . . . . ?
C3 C4 Fe1 C8 71.0(3) . . . . ?
C5 C4 Fe1 C8 -171.6(3) . . . . ?
B1 C4 Fe1 C8 -51.3(4) . . . . ?
C3 C4 Fe1 C9 110.4(3) . . . . ?
C5 C4 Fe1 C9 -132.2(3) . . . . ?
B1 C4 Fe1 C9 -12.0(4) . . . . ?
C3 C4 Fe1 C10 152.8(3) . . . . ?
C5 C4 Fe1 C10 -89.7(3) . . . . ?
B1 C4 Fe1 C10 30.5(4) . . . . ?
C3 C4 Fe1 C6 -174.9(3) . . . . ?
C5 C4 Fe1 C6 -57.5(4) . . . . ?
B1 C4 Fe1 C6 62.7(5) . . . . ?
C3 C4 Fe1 C1 -80.2(3) . . . . ?
C5 C4 Fe1 C1 37.2(3) . . . . ?
B1 C4 Fe1 C1 157.4(4) . . . . ?
C3 C4 Fe1 C2 -36.9(3) . . . . ?
C5 C4 Fe1 C2 80.5(3) . . . . ?
B1 C4 Fe1 C2 -159.3(4) . . . . ?
C3 C4 Fe1 C7 45.6(10) . . . . ?
C5 C4 Fe1 C7 163.1(9) . . . . ?
B1 C4 Fe1 C7 -76.7(10) . . . . ?
C9 C10 Fe1 C3 -53.0(5) . . . . ?
C6 C10 Fe1 C3 -171.7(3) . . . . ?
C9 C10 Fe1 C5 -130.9(3) . . . . ?
C6 C10 Fe1 C5 110.4(3) . . . . ?
C9 C10 Fe1 C8 37.0(3) . . . . ?
C6 C10 Fe1 C8 -81.7(3) . . . . ?
C6 C10 Fe1 C9 -118.7(4) . . . . ?
C9 C10 Fe1 C4 -87.0(3) . . . . ?
C6 C10 Fe1 C4 154.3(3) . . . . ?
C9 C10 Fe1 C6 118.7(4) . . . . ?
C9 C10 Fe1 C1 -170.0(3) . . . . ?
C6 C10 Fe1 C1 71.2(4) . . . . ?
C9 C10 Fe1 C2 163.2(10) . . . . ?
C6 C10 Fe1 C2 44.5(12) . . . . ?
C9 C10 Fe1 C7 81.4(3) . . . . ?
C6 C10 Fe1 C7 -37.4(3) . . . . ?
C10 C6 Fe1 C3 152.3(11) . . . . ?
C7 C6 Fe1 C3 31.9(13) . . . . ?
C10 C6 Fe1 C5 -86.9(3) . . . . ?
C7 C6 Fe1 C5 152.8(2) . . . . ?
C10 C6 Fe1 C8 81.8(3) . . . . ?
C7 C6 Fe1 C8 -38.6(3) . . . . ?
C10 C6 Fe1 C9 37.8(3) . . . . ?
C7 C6 Fe1 C9 -82.6(3) . . . . ?
C10 C6 Fe1 C4 -48.3(5) . . . . ?
C7 C6 Fe1 C4 -168.7(3) . . . . ?
C7 C6 Fe1 C10 -120.4(4) . . . . ?
C10 C6 Fe1 C1 -130.7(3) . . . . ?
C7 C6 Fe1 C1 108.9(3) . . . . ?
C10 C6 Fe1 C2 -170.9(3) . . . . ?
C7 C6 Fe1 C2 68.8(3) . . . . ?
C10 C6 Fe1 C7 120.4(4) . . . . ?
C2 C1 Fe1 C3 37.6(2) . . . . ?
C5 C1 Fe1 C3 -81.8(3) . . . . ?
C2 C1 Fe1 C5 119.4(4) . . . . ?
C2 C1 Fe1 C8 -50.3(5) . . . . ?
C5 C1 Fe1 C8 -169.7(4) . . . . ?
C2 C1 Fe1 C9 150.5(10) . . . . ?
C5 C1 Fe1 C9 31.1(12) . . . . ?
C2 C1 Fe1 C4 81.6(3) . . . . ?
C5 C1 Fe1 C4 -37.8(3) . . . . ?
C2 C1 Fe1 C10 -173.3(3) . . . . ?
C5 C1 Fe1 C10 67.3(3) . . . . ?
C2 C1 Fe1 C6 -132.4(3) . . . . ?
C5 C1 Fe1 C6 108.2(3) . . . . ?
C5 C1 Fe1 C2 -119.4(4) . . . . ?
C2 C1 Fe1 C7 -88.0(3) . . . . ?
C5 C1 Fe1 C7 152.6(3) . . . . ?
C1 C2 Fe1 C3 -119.4(4) . . . . ?
C3 C2 Fe1 C5 81.7(3) . . . . ?
C1 C2 Fe1 C5 -37.6(2) . . . . ?
C3 C2 Fe1 C8 -86.5(3) . . . . ?
C1 C2 Fe1 C8 154.2(2) . . . . ?
C3 C2 Fe1 C9 -50.3(4) . . . . ?
C1 C2 Fe1 C9 -169.6(3) . . . . ?
C3 C2 Fe1 C4 37.3(3) . . . . ?
C1 C2 Fe1 C4 -82.1(3) . . . . ?
C3 C2 Fe1 C10 150.9(11) . . . . ?
C1 C2 Fe1 C10 31.5(12) . . . . ?
C3 C2 Fe1 C6 -171.2(3) . . . . ?
C1 C2 Fe1 C6 69.4(3) . . . . ?
C3 C2 Fe1 C1 119.4(4) . . . . ?
C3 C2 Fe1 C7 -130.7(3) . . . . ?
C1 C2 Fe1 C7 109.9(3) . . . . ?
C6 C7 Fe1 C3 -173.4(3) . . . . ?
C8 C7 Fe1 C3 68.6(3) . . . . ?
B2 C7 Fe1 C3 -51.8(5) . . . . ?
C6 C7 Fe1 C5 -53.7(4) . . . . ?
C8 C7 Fe1 C5 -171.7(3) . . . . ?
B2 C7 Fe1 C5 67.9(6) . . . . ?
C6 C7 Fe1 C8 118.1(4) . . . . ?
B2 C7 Fe1 C8 -120.4(5) . . . . ?
C6 C7 Fe1 C9 80.2(3) . . . . ?
C8 C7 Fe1 C9 -37.9(3) . . . . ?
B2 C7 Fe1 C9 -158.2(5) . . . . ?
C6 C7 Fe1 C4 148.6(9) . . . . ?
C8 C7 Fe1 C4 30.5(11) . . . . ?
B2 C7 Fe1 C4 -89.8(10) . . . . ?
C6 C7 Fe1 C10 36.8(3) . . . . ?
C8 C7 Fe1 C10 -81.2(3) . . . . ?
B2 C7 Fe1 C10 158.4(5) . . . . ?
C8 C7 Fe1 C6 -118.1(4) . . . . ?
B2 C7 Fe1 C6 121.6(5) . . . . ?
C6 C7 Fe1 C1 -89.9(3) . . . . ?
C8 C7 Fe1 C1 152.1(3) . . . . ?
B2 C7 Fe1 C1 31.7(5) . . . . ?
C6 C7 Fe1 C2 -133.1(3) . . . . ?
C8 C7 Fe1 C2 108.9(3) . . . . ?
B2 C7 Fe1 C2 -11.5(4) . . . . ?
O2 B1 O1 C12 3.1(5) . . . . ?
C4 B1 O1 C12 -178.1(4) . . . . ?
C16 C12 O1 B1 -127.4(4) . . . . ?
C11 C12 O1 B1 109.3(4) . . . . ?
C13 C12 O1 B1 -9.0(4) . . . . ?
O1 B1 O2 C13 5.2(5) . . . . ?
C4 B1 O2 C13 -173.6(4) . . . . ?
C14 C13 O2 B1 114.5(4) . . . . ?
C12 C13 O2 B1 -10.4(4) . . . . ?
O4 B2 O3 C22 0.5(5) . . . . ?
C7 B2 O3 C22 -179.2(4) . . . . ?
C27 C22 O3 B2 -123.8(4) . . . . ?
C21 C22 O3 B2 113.9(4) . . . . ?
C23 C22 O3 B2 -5.0(4) . . . . ?
O3 B2 O4 C23 4.7(5) . . . . ?
C7 B2 O4 C23 -175.6(4) . . . . ?
C24 C23 O4 B2 116.9(4) . . . . ?
C22 C23 O4 B2 -7.3(4) . . . . ?
