#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/44/4314446.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_4314446
loop_
_publ_author_name
'Alexander E. J. Broomsgrove'
'David A. Addy'
'Angela Di Paolo'
'Ian R. Morgan'
'Christopher Bresner'
'Victoria Chislett'
'Ian A. Fallis'
'Amber L. Thompson'
'Dragoslav Vidovic'
'Simon Aldridge'
_publ_contact_author             'Simon Aldridge'
_publ_contact_author_email       Simon.Aldridge@chem.ox.ac.uk
_publ_section_title
;
 Evaluation of Electronics, Electrostatics and Hydrogen Bond Cooperativity
 in the Binding of Cyanide and Fluoride by Lewis Acidic Ferrocenylboranes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              157
_journal_page_last               173
_journal_paper_doi               10.1021/ic901673u
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C28 H30 B1 Br1 Fe1'
_chemical_formula_sum            'C28 H30 B Br Fe'
_chemical_formula_weight         513.11
_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
_audit_creation_date             08-09-18
_audit_creation_method           CRYSTALS_ver_12.86
_cell_angle_alpha                90
_cell_angle_beta                 106.9697(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5687(1)
_cell_length_b                   15.5960(3)
_cell_length_c                   14.8927(2)
_cell_measurement_reflns_used    5388
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     2347.87(6)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24590
_diffrn_reflns_theta_full        26.938
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_min         5.129
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.357
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.89
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9771
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5348
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.001658
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.03P)² + 2.91P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0863
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0862
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                4576
_reflns_number_total             5349
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.71
_oxford_diffrn_Wilson_scale      3.17
_oxford_refine_ls_r_factor_ref   0.0441
_oxford_refine_ls_scale          0.5825(8)
_oxford_reflns_number_all        5349
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 048imdv08
_cod_data_source_file            ic901673u_si_002_03.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        'C28 H30 B1 Br1 Fe1'
_cod_database_code               4314446
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Br1 Br -0.23700(3) 0.170088(19) 0.705703(17) 0.0487 1.0000 Uani . . . . . . .
C2 C -0.1908(2) 0.28409(17) 0.74138(16) 0.0369 1.0000 Uani . . . . . . .
Fe3 Fe -0.01222(3) 0.33242(2) 0.81511(2) 0.0283 1.0000 Uani . . . . . . .
C4 C -0.1494(2) 0.34529(17) 0.68564(17) 0.0402 1.0000 Uani . . . . . . .
C5 C -0.1344(2) 0.42426(19) 0.7344(2) 0.0494 1.0000 Uani . . . . . . .
C6 C -0.1658(2) 0.4112(2) 0.8200(2) 0.0541 1.0000 Uani . . . . . . .
C7 C -0.2010(2) 0.3239(2) 0.82482(18) 0.0471 1.0000 Uani . . . . . . .
C8 C 0.15548(19) 0.28474(14) 0.79377(15) 0.0270 1.0000 Uani . . . . . . .
C9 C 0.18718(18) 0.36576(14) 0.84319(14) 0.0247 1.0000 Uani . . . . . . .
C10 C 0.1513(2) 0.35423(15) 0.92884(15) 0.0302 1.0000 Uani . . . . . . .
C11 C 0.1037(2) 0.27008(17) 0.93217(16) 0.0357 1.0000 Uani . . . . . . .
C12 C 0.1069(2) 0.22662(15) 0.84874(17) 0.0343 1.0000 Uani . . . . . . .
B13 B 0.2538(2) 0.44313(15) 0.80958(15) 0.0231 1.0000 Uani . . . . . . .
C14 C 0.28265(19) 0.43497(13) 0.71103(13) 0.0236 1.0000 Uani . . . . . . .
C15 C 0.36915(19) 0.37316(13) 0.69218(14) 0.0253 1.0000 Uani . . . . . . .
C16 C 0.4380(2) 0.30590(14) 0.76243(15) 0.0299 1.0000 Uani . . . . . . .
C17 C 0.3980(2) 0.37395(14) 0.60658(16) 0.0335 1.0000 Uani . . . . . . .
C18 C 0.3403(3) 0.43198(16) 0.53590(16) 0.0400 1.0000 Uani . . . . . . .
C19 C 0.2522(3) 0.49077(15) 0.55319(16) 0.0384 1.0000 Uani . . . . . . .
C20 C 0.2238(2) 0.49422(13) 0.63871(15) 0.0293 1.0000 Uani . . . . . . .
C21 C 0.1269(2) 0.56078(16) 0.65108(17) 0.0406 1.0000 Uani . . . . . . .
C22 C 0.3696(4) 0.4289(2) 0.4425(2) 0.0649 1.0000 Uani . . . . . . .
C23 C 0.30302(19) 0.52826(13) 0.86882(14) 0.0243 1.0000 Uani . . . . . . .
C24 C 0.2194(2) 0.58579(14) 0.89867(15) 0.0283 1.0000 Uani . . . . . . .
C25 C 0.2660(2) 0.66465(13) 0.93878(14) 0.0288 1.0000 Uani . . . . . . .
C26 C 0.3960(2) 0.68983(13) 0.95450(14) 0.0283 1.0000 Uani . . . . . . .
C27 C 0.4439(2) 0.77641(15) 0.99534(16) 0.0358 1.0000 Uani . . . . . . .
C28 C 0.4810(2) 0.63217(14) 0.93067(14) 0.0288 1.0000 Uani . . . . . . .
C29 C 0.43794(19) 0.55364(13) 0.88820(14) 0.0253 1.0000 Uani . . . . . . .
C30 C 0.5413(2) 0.49662(15) 0.86751(15) 0.0307 1.0000 Uani . . . . . . .
C31 C 0.0750(2) 0.56768(16) 0.88508(19) 0.0409 1.0000 Uani . . . . . . .
H41 H -0.1329 0.3340 0.6262 0.0452 1.0000 Uiso . . . . . . .
H101 H 0.1590 0.3974 0.9765 0.0343 1.0000 Uiso . . . . . . .
H111 H 0.0756 0.2457 0.9839 0.0430 1.0000 Uiso . . . . . . .
H161 H 0.5314 0.3090 0.7720 0.0447 1.0000 Uiso . . . . . . .
H163 H 0.4219 0.3124 0.8219 0.0442 1.0000 Uiso . . . . . . .
H162 H 0.4101 0.2489 0.7386 0.0451 1.0000 Uiso . . . . . . .
H171 H 0.4615 0.3327 0.5961 0.0403 1.0000 Uiso . . . . . . .
H191 H 0.2101 0.5312 0.5061 0.0447 1.0000 Uiso . . . . . . .
H212 H 0.0598 0.5712 0.5936 0.0591 1.0000 Uiso . . . . . . .
H211 H 0.1700 0.6140 0.6729 0.0594 1.0000 Uiso . . . . . . .
H213 H 0.0835 0.5426 0.6953 0.0586 1.0000 Uiso . . . . . . .
H221 H 0.3609 0.4845 0.4148 0.1005 1.0000 Uiso . . . . . . .
H222 H 0.4589 0.4094 0.4491 0.1011 1.0000 Uiso . . . . . . .
H223 H 0.3095 0.3917 0.4003 0.1013 1.0000 Uiso . . . . . . .
H251 H 0.2071 0.7014 0.9556 0.0333 1.0000 Uiso . . . . . . .
H273 H 0.5392 0.7765 1.0187 0.0516 1.0000 Uiso . . . . . . .
H272 H 0.4083 0.7888 1.0460 0.0518 1.0000 Uiso . . . . . . .
H271 H 0.4152 0.8206 0.9484 0.0525 1.0000 Uiso . . . . . . .
H281 H 0.5699 0.6468 0.9417 0.0327 1.0000 Uiso . . . . . . .
H302 H 0.6282 0.5168 0.9007 0.0449 1.0000 Uiso . . . . . . .
H301 H 0.5330 0.4388 0.8862 0.0445 1.0000 Uiso . . . . . . .
H303 H 0.5337 0.4972 0.8021 0.0451 1.0000 Uiso . . . . . . .
H313 H 0.0518 0.5790 0.9409 0.0615 1.0000 Uiso . . . . . . .
H312 H 0.0516 0.5096 0.8688 0.0608 1.0000 Uiso . . . . . . .
H311 H 0.0202 0.6020 0.8361 0.0615 1.0000 Uiso . . . . . . .
H121 H 0.0784 0.1682 0.8321 0.0412 1.0000 Uiso . . . . . . .
H81 H 0.1663 0.2719 0.7328 0.0323 1.0000 Uiso . . . . . . .
H71 H -0.2275 0.2965 0.8752 0.0546 1.0000 Uiso . . . . . . .
H61 H -0.1648 0.4547 0.8664 0.0631 1.0000 Uiso . . . . . . .
H51 H -0.1049 0.4786 0.7139 0.0561 1.0000 Uiso . . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Fe 0.3463 0.8444 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805
1.0369 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Br -0.2901 2.4595 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328
2.9557 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Br1 . C2 . Fe3 . 128.90(13) yes
Br1 . C2 . C4 . 124.87(19) yes
Fe3 . C2 . C4 . 70.70(13) yes
Br1 . C2 . C7 . 125.5(2) yes
Fe3 . C2 . C7 . 70.18(13) yes
C4 . C2 . C7 . 109.5(2) yes
C2 . Fe3 . C4 . 40.52(10) yes
C2 . Fe3 . C5 . 67.53(11) yes
C4 . Fe3 . C5 . 40.16(11) yes
C2 . Fe3 . C6 . 67.80(10) yes
C4 . Fe3 . C6 . 68.10(11) yes
C5 . Fe3 . C6 . 40.45(12) yes
C2 . Fe3 . C7 . 40.80(10) yes
C4 . Fe3 . C7 . 68.75(10) yes
C5 . Fe3 . C7 . 68.22(12) yes
C6 . Fe3 . C7 . 40.48(12) yes
C2 . Fe3 . C8 . 119.67(9) yes
C4 . Fe3 . C8 . 107.31(9) yes
C5 . Fe3 . C8 . 126.11(10) yes
C6 . Fe3 . C8 . 163.64(12) yes
C7 . Fe3 . C8 . 154.25(11) yes
C2 . Fe3 . C9 . 157.45(9) yes
C4 . Fe3 . C9 . 123.84(9) yes
C5 . Fe3 . C9 . 111.52(10) yes
C6 . Fe3 . C9 . 127.23(10) yes
C7 . Fe3 . C9 . 161.54(9) yes
C2 . Fe3 . C10 . 158.11(9) yes
C4 . Fe3 . C10 . 160.98(10) yes
C5 . Fe3 . C10 . 126.54(10) yes
C6 . Fe3 . C10 . 110.69(10) yes
C7 . Fe3 . C10 . 123.56(9) yes
C2 . Fe3 . C11 . 120.80(10) yes
C4 . Fe3 . C11 . 157.31(10) yes
C5 . Fe3 . C11 . 159.67(11) yes
C6 . Fe3 . C11 . 122.24(11) yes
C7 . Fe3 . C11 . 105.14(10) yes
C2 . Fe3 . C12 . 103.96(10) yes
C4 . Fe3 . C12 . 121.54(10) yes
C5 . Fe3 . C12 . 159.65(11) yes
C6 . Fe3 . C12 . 155.43(12) yes
C7 . Fe3 . C12 . 118.24(11) yes
C8 . Fe3 . C9 . 41.21(8) yes
C8 . Fe3 . C10 . 68.21(8) yes
C9 . Fe3 . C10 . 40.66(8) yes
C8 . Fe3 . C11 . 68.20(9) yes
C9 . Fe3 . C11 . 68.41(8) yes
C10 . Fe3 . C11 . 40.04(9) yes
C8 . Fe3 . C12 . 40.58(8) yes
C9 . Fe3 . C12 . 68.86(8) yes
C10 . Fe3 . C12 . 67.92(9) yes
C11 . Fe3 . C12 . 40.59(10) yes
C2 . C4 . Fe3 . 68.79(13) yes
C2 . C4 . C5 . 107.1(2) yes
Fe3 . C4 . C5 . 70.22(14) yes
C2 . C4 . H41 . 125.6 no
Fe3 . C4 . H41 . 125.1 no
C5 . C4 . H41 . 127.3 no
C4 . C5 . Fe3 . 69.62(15) yes
C4 . C5 . C6 . 108.3(3) yes
Fe3 . C5 . C6 . 69.40(16) yes
C4 . C5 . H51 . 126.2 no
Fe3 . C5 . H51 . 125.4 no
C6 . C5 . H51 . 125.4 no
C5 . C6 . Fe3 . 70.15(14) yes
C5 . C6 . C7 . 108.4(2) yes
Fe3 . C6 . C7 . 69.47(15) yes
C5 . C6 . H61 . 125.7 no
Fe3 . C6 . H61 . 127.0 no
C7 . C6 . H61 . 125.9 no
C2 . C7 . C6 . 106.7(2) yes
C2 . C7 . Fe3 . 69.02(12) yes
C6 . C7 . Fe3 . 70.05(13) yes
C2 . C7 . H71 . 126.5 no
C6 . C7 . H71 . 126.8 no
Fe3 . C7 . H71 . 126.1 no
Fe3 . C8 . C9 . 71.62(11) yes
Fe3 . C8 . C12 . 70.34(12) yes
C9 . C8 . C12 . 109.48(19) yes
Fe3 . C8 . H81 . 124.7 no
C9 . C8 . H81 . 125.6 no
C12 . C8 . H81 . 124.9 no
C8 . C9 . Fe3 . 67.17(11) yes
C8 . C9 . C10 . 104.97(18) yes
Fe3 . C9 . C10 . 68.70(11) yes
C8 . C9 . B13 . 124.95(18) yes
Fe3 . C9 . B13 . 130.87(14) yes
C10 . C9 . B13 . 129.97(19) yes
C9 . C10 . Fe3 . 70.64(11) yes
C9 . C10 . C11 . 109.57(19) yes
Fe3 . C10 . C11 . 69.76(12) yes
C9 . C10 . H101 . 125.2 no
Fe3 . C10 . H101 . 126.1 no
C11 . C10 . H101 . 125.3 no
C10 . C11 . Fe3 . 70.21(13) yes
C10 . C11 . C12 . 108.19(19) yes
Fe3 . C11 . C12 . 69.26(13) yes
C10 . C11 . H111 . 125.5 no
Fe3 . C11 . H111 . 127.4 no
C12 . C11 . H111 . 126.2 no
C11 . C12 . C8 . 107.8(2) yes
C11 . C12 . Fe3 . 70.14(14) yes
C8 . C12 . Fe3 . 69.08(12) yes
C11 . C12 . H121 . 125.9 no
C8 . C12 . H121 . 126.4 no
Fe3 . C12 . H121 . 124.8 no
C9 . B13 . C14 . 117.59(17) yes
C9 . B13 . C23 . 125.06(18) yes
C14 . B13 . C23 . 117.25(17) yes
B13 . C14 . C15 . 123.26(17) yes
B13 . C14 . C20 . 119.31(18) yes
C15 . C14 . C20 . 117.38(18) yes
C14 . C15 . C16 . 123.07(18) yes
C14 . C15 . C17 . 120.17(19) yes
C16 . C15 . C17 . 116.73(19) yes
C15 . C16 . H161 . 109.7 no
C15 . C16 . H163 . 112.8 no
H161 . C16 . H163 . 108.2 no
C15 . C16 . H162 . 110.5 no
H161 . C16 . H162 . 106.9 no
H163 . C16 . H162 . 108.6 no
C15 . C17 . C18 . 122.3(2) yes
C15 . C17 . H171 . 119.0 no
C18 . C17 . H171 . 118.7 no
C17 . C18 . C19 . 117.5(2) yes
C17 . C18 . C22 . 121.0(2) yes
C19 . C18 . C22 . 121.5(2) yes
C18 . C19 . C20 . 122.2(2) yes
C18 . C19 . H191 . 119.8 no
C20 . C19 . H191 . 118.0 no
C14 . C20 . C19 . 120.4(2) yes
C14 . C20 . C21 . 121.28(19) yes
C19 . C20 . C21 . 118.3(2) yes
C20 . C21 . H212 . 111.2 no
C20 . C21 . H211 . 111.4 no
H212 . C21 . H211 . 108.3 no
C20 . C21 . H213 . 111.3 no
H212 . C21 . H213 . 106.9 no
H211 . C21 . H213 . 107.6 no
C18 . C22 . H221 . 110.5 no
C18 . C22 . H222 . 111.9 no
H221 . C22 . H222 . 107.3 no
C18 . C22 . H223 . 110.6 no
H221 . C22 . H223 . 107.9 no
H222 . C22 . H223 . 108.5 no
B13 . C23 . C24 . 124.56(17) yes
B13 . C23 . C29 . 119.26(17) yes
C24 . C23 . C29 . 116.00(18) yes
C23 . C24 . C25 . 121.21(19) yes
C23 . C24 . C31 . 122.58(19) yes
C25 . C24 . C31 . 116.15(19) yes
C24 . C25 . C26 . 122.24(19) yes
C24 . C25 . H251 . 118.5 no
C26 . C25 . H251 . 119.2 no
C25 . C26 . C27 . 121.6(2) yes
C25 . C26 . C28 . 117.26(19) yes
C27 . C26 . C28 . 121.1(2) yes
C26 . C27 . H273 . 109.8 no
C26 . C27 . H272 . 109.7 no
H273 . C27 . H272 . 109.0 no
C26 . C27 . H271 . 110.5 no
H273 . C27 . H271 . 109.5 no
H272 . C27 . H271 . 108.3 no
C26 . C28 . C29 . 122.40(19) yes
C26 . C28 . H281 . 119.3 no
C29 . C28 . H281 . 118.2 no
C23 . C29 . C28 . 120.73(18) yes
C23 . C29 . C30 . 122.41(18) yes
C28 . C29 . C30 . 116.82(18) yes
C29 . C30 . H302 . 110.0 no
C29 . C30 . H301 . 111.3 no
H302 . C30 . H301 . 108.4 no
C29 . C30 . H303 . 110.7 no
H302 . C30 . H303 . 107.8 no
H301 . C30 . H303 . 108.5 no
C24 . C31 . H313 . 111.0 no
C24 . C31 . H312 . 113.0 no
H313 . C31 . H312 . 106.6 no
C24 . C31 . H311 . 111.3 no
H313 . C31 . H311 . 108.1 no
H312 . C31 . H311 . 106.6 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br1 . C2 . 1.879(3) yes
C2 . Fe3 . 2.031(2) yes
C2 . C4 . 1.415(3) yes
C2 . C7 . 1.421(3) yes
Fe3 . C4 . 2.056(2) yes
Fe3 . C5 . 2.064(3) yes
Fe3 . C6 . 2.054(3) yes
Fe3 . C7 . 2.046(2) yes
Fe3 . C8 . 2.031(2) yes
Fe3 . C9 . 2.0909(19) yes
Fe3 . C10 . 2.065(2) yes
Fe3 . C11 . 2.059(2) yes
Fe3 . C12 . 2.047(2) yes
C4 . C5 . 1.415(4) yes
C4 . H41 . 0.966 no
C5 . C6 . 1.424(4) yes
C5 . H51 . 0.982 no
C6 . C7 . 1.419(4) yes
C6 . H61 . 0.966 no
C7 . H71 . 0.973 no
C8 . C9 . 1.451(3) yes
C8 . C12 . 1.414(3) yes
C8 . H81 . 0.968 no
C9 . C10 . 1.444(3) yes
C9 . B13 . 1.552(3) yes
C10 . C11 . 1.412(3) yes
C10 . H101 . 0.964 no
C11 . C12 . 1.424(3) yes
C11 . H111 . 0.979 no
C12 . H121 . 0.969 no
B13 . C14 . 1.589(3) yes
B13 . C23 . 1.595(3) yes
C14 . C15 . 1.412(3) yes
C14 . C20 . 1.418(3) yes
C15 . C16 . 1.510(3) yes
C15 . C17 . 1.395(3) yes
C16 . H161 . 0.956 no
C16 . H163 . 0.955 no
C16 . H162 . 0.971 no
C17 . C18 . 1.387(3) yes
C17 . H171 . 0.975 no
C18 . C19 . 1.383(4) yes
C18 . C22 . 1.511(3) yes
C19 . C20 . 1.392(3) yes
C19 . H191 . 0.951 no
C20 . C21 . 1.507(3) yes
C21 . H212 . 0.953 no
C21 . H211 . 0.956 no
C21 . H213 . 0.949 no
C22 . H221 . 0.954 no
C22 . H222 . 0.969 no
C22 . H223 . 0.949 no
C23 . C24 . 1.419(3) yes
C23 . C29 . 1.426(3) yes
C24 . C25 . 1.393(3) yes
C24 . C31 . 1.507(3) yes
C25 . C26 . 1.381(3) yes
C25 . H251 . 0.933 no
C26 . C27 . 1.507(3) yes
C26 . C28 . 1.388(3) yes
C27 . H273 . 0.965 no
C27 . H272 . 0.956 no
C27 . H271 . 0.966 no
C28 . C29 . 1.392(3) yes
C28 . H281 . 0.934 no
C29 . C30 . 1.509(3) yes
C30 . H302 . 0.960 no
C30 . H301 . 0.956 no
C30 . H303 . 0.954 no
C31 . H313 . 0.950 no
C31 . H312 . 0.952 no
C31 . H311 . 0.952 no
