#------------------------------------------------------------------------------
#$Date: 2021-12-08 01:14:03 +0200 (Wed, 08 Dec 2021) $
#$Revision: 271253 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/55/1565588.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_1565588
loop_
_publ_author_name
'Henkelmann, Marcel'
'Omlor, Andreas'
'Bolte, Michael'
'Schunemann, Volker'
'Lerner, Hans-Wolfram'
'Noga, Jozef'
'Hrobarik, Peter'
'Wagner, Matthias'
_publ_section_title
;
 A free boratriptycene-type Lewis superacid
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC06404E
_journal_year                    2021
_chemical_formula_moiety         'C45 H20 B3 F20 Fe N5'
_chemical_formula_sum            'C45 H20 B3 F20 Fe N5'
_chemical_formula_weight         1098.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-11-03 deposited with the CCDC.	2021-12-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.913(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5255(4)
_cell_length_b                   19.1507(9)
_cell_length_c                   18.4469(6)
_cell_measurement_reflns_used    38471
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.97
_cell_measurement_theta_min      3.39
_cell_volume                     4233.5(3)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39589
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.693
_diffrn_reflns_theta_min         3.400
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_exptl_absorpt_coefficient_mu    0.488
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_description       plate
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         7948
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0341P)²+2.7984P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0956
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6489
_reflns_number_total             7948
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc06404e3.cif
_cod_data_source_block           wa2924
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1565588
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.926
_shelx_estimated_absorpt_t_max   0.986
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.47653(3) 0.12980(2) 0.60090(2) 0.02876(10) Uani 1 1 d . . . . .
B1 B 0.6896(2) 0.21284(14) 0.59953(16) 0.0227(6) Uani 1 1 d . . . . .
B2 B 0.7234(2) 0.10273(16) 0.71720(18) 0.0281(6) Uani 1 1 d . . . . .
H2 H 0.775(2) 0.0742(15) 0.7667(17) 0.031(7) Uiso 1 1 d . . . . .
N2 N 0.77610(17) 0.09649(11) 0.65073(12) 0.0249(5) Uani 1 1 d . . . . .
N1 N 0.75495(17) 0.14450(11) 0.59402(12) 0.0238(5) Uani 1 1 d . . . . .
C5 C 0.7894(2) 0.11802(14) 0.53748(15) 0.0298(6) Uani 1 1 d . . . . .
H5 H 0.784196 0.140879 0.490867 0.036 Uiso 1 1 calc R U . . .
C4 C 0.8335(2) 0.05274(15) 0.55732(17) 0.0342(6) Uani 1 1 d . . . . .
H4 H 0.864119 0.022139 0.528079 0.041 Uiso 1 1 calc R U . . .
C3 C 0.8235(2) 0.04114(14) 0.62903(17) 0.0319(6) Uani 1 1 d . . . . .
H3 H 0.846914 0.000110 0.658280 0.038 Uiso 1 1 calc R U . . .
N12 N 0.73507(18) 0.18229(12) 0.73874(12) 0.0273(5) Uani 1 1 d . . . . .
N11 N 0.71999(17) 0.23235(11) 0.68482(12) 0.0241(5) Uani 1 1 d . . . . .
C15 C 0.7225(2) 0.29490(15) 0.71815(16) 0.0321(6) Uani 1 1 d . . . . .
H15 H 0.713720 0.338743 0.693003 0.039 Uiso 1 1 calc R U . . .
C14 C 0.7396(3) 0.28530(17) 0.79400(18) 0.0428(8) Uani 1 1 d . . . . .
H14 H 0.744973 0.320321 0.831354 0.051 Uiso 1 1 calc R U . . .
C13 C 0.7476(3) 0.21403(18) 0.80497(16) 0.0399(7) Uani 1 1 d . . . . .
H13 H 0.760064 0.191128 0.852393 0.048 Uiso 1 1 calc R U . . .
N41 N 0.74830(18) 0.27149(11) 0.56220(12) 0.0253(5) Uani 1 1 d . . . . .
C42 C 0.6913(3) 0.30782(16) 0.50121(17) 0.0390(7) Uani 1 1 d . . . . .
H42 H 0.613780 0.299310 0.479506 0.047 Uiso 1 1 calc R U . . .
C43 C 0.7440(3) 0.35765(19) 0.4695(2) 0.0550(10) Uani 1 1 d . . . . .
H43 H 0.702526 0.383965 0.426954 0.066 Uiso 1 1 calc R U . . .
C44 C 0.8560(3) 0.36893(17) 0.4994(2) 0.0501(9) Uani 1 1 d . . . . .
H44 H 0.892589 0.402752 0.477444 0.060 Uiso 1 1 calc R U . . .
C45 C 0.9152(3) 0.33135(14) 0.56116(19) 0.0381(7) Uani 1 1 d . . . . .
H45 H 0.993254 0.338095 0.582285 0.046 Uiso 1 1 calc R U . . .
C46 C 0.8587(2) 0.28362(13) 0.59174(16) 0.0289(6) Uani 1 1 d . . . . .
H46 H 0.898787 0.258153 0.635362 0.035 Uiso 1 1 calc R U . . .
C31 C 0.5951(2) 0.08088(14) 0.68643(15) 0.0284(6) Uani 1 1 d . . . . .
C34 C 0.4280(2) 0.03028(15) 0.6171(2) 0.0420(8) Uani 1 1 d . . . . .
H34 H 0.375319 0.002478 0.581205 0.050 Uiso 1 1 calc R U . . .
C33 C 0.4045(2) 0.07626(16) 0.67046(19) 0.0407(7) Uani 1 1 d . . . . .
H33 H 0.333073 0.084958 0.676754 0.049 Uiso 1 1 calc R U . . .
C32 C 0.5065(2) 0.10712(15) 0.71297(17) 0.0338(6) Uani 1 1 d . . . . .
H32 H 0.514588 0.140016 0.752756 0.041 Uiso 1 1 calc R U . . .
C35 C 0.5451(2) 0.03331(14) 0.62701(18) 0.0347(6) Uani 1 1 d . . . . .
H35 H 0.583756 0.007612 0.598438 0.042 Uiso 1 1 calc R U . . .
C21 C 0.5606(2) 0.20535(14) 0.56272(15) 0.0283(6) Uani 1 1 d . . . . .
C24 C 0.3877(3) 0.16155(19) 0.49516(19) 0.0482(8) Uani 1 1 d . . . . .
H24 H 0.331442 0.135675 0.459636 0.058 Uiso 1 1 calc R U . . .
C23 C 0.3700(2) 0.20812(17) 0.5496(2) 0.0445(8) Uani 1 1 d . . . . .
H23 H 0.299977 0.219244 0.557064 0.053 Uiso 1 1 calc R U . . .
C22 C 0.4751(2) 0.23548(14) 0.59140(18) 0.0348(6) Uani 1 1 d . . . . .
H22 H 0.487373 0.268254 0.631653 0.042 Uiso 1 1 calc R U . . .
C25 C 0.5029(2) 0.15971(16) 0.50214(17) 0.0375(7) Uani 1 1 d . . . . .
H25 H 0.536864 0.132684 0.471708 0.045 Uiso 1 1 calc R U . . .
B3 B 0.3277(2) 0.42505(15) 0.73636(17) 0.0228(6) Uani 1 1 d . . . . .
C51 C 0.37265(19) 0.50025(13) 0.77881(15) 0.0231(5) Uani 1 1 d . . . . .
C52 C 0.4036(2) 0.56013(13) 0.74696(15) 0.0257(5) Uani 1 1 d . . . . .
C53 C 0.4275(2) 0.62351(13) 0.78336(16) 0.0292(6) Uani 1 1 d . . . . .
C54 C 0.4197(2) 0.63110(13) 0.85527(16) 0.0297(6) Uani 1 1 d . . . . .
C55 C 0.3897(2) 0.57399(14) 0.89032(15) 0.0285(6) Uani 1 1 d . . . . .
C56 C 0.3673(2) 0.51156(13) 0.85185(15) 0.0254(5) Uani 1 1 d . . . . .
C61 C 0.1915(2) 0.43002(13) 0.72625(15) 0.0247(5) Uani 1 1 d . . . . .
C62 C 0.1256(2) 0.47602(13) 0.67353(16) 0.0276(6) Uani 1 1 d . . . . .
C63 C 0.0118(2) 0.48390(14) 0.65932(18) 0.0348(7) Uani 1 1 d . . . . .
C64 C -0.0424(2) 0.44636(15) 0.70136(19) 0.0376(7) Uani 1 1 d . . . . .
C65 C 0.0186(2) 0.40283(15) 0.75692(18) 0.0355(7) Uani 1 1 d . . . . .
C66 C 0.1323(2) 0.39571(14) 0.76842(16) 0.0289(6) Uani 1 1 d . . . . .
C71 C 0.3840(2) 0.35566(13) 0.78564(14) 0.0226(5) Uani 1 1 d . . . . .
C72 C 0.3356(2) 0.29031(14) 0.76612(15) 0.0272(6) Uani 1 1 d . . . . .
C73 C 0.3733(2) 0.22958(13) 0.80528(17) 0.0304(6) Uani 1 1 d . . . . .
C74 C 0.4688(2) 0.23113(13) 0.86563(16) 0.0296(6) Uani 1 1 d . . . . .
C75 C 0.5235(2) 0.29352(14) 0.88506(15) 0.0271(6) Uani 1 1 d . . . . .
C76 C 0.4810(2) 0.35307(12) 0.84573(15) 0.0237(5) Uani 1 1 d . . . . .
C81 C 0.3579(2) 0.41557(13) 0.65528(14) 0.0236(5) Uani 1 1 d . . . . .
C82 C 0.2860(2) 0.39671(14) 0.58545(16) 0.0287(6) Uani 1 1 d . . . . .
C83 C 0.3172(2) 0.39154(15) 0.52003(15) 0.0322(6) Uani 1 1 d . . . . .
C84 C 0.4258(2) 0.40422(15) 0.52134(15) 0.0329(6) Uani 1 1 d . . . . .
C85 C 0.5018(2) 0.42047(14) 0.58943(16) 0.0300(6) Uani 1 1 d . . . . .
C86 C 0.4673(2) 0.42451(13) 0.65364(15) 0.0252(5) Uani 1 1 d . . . . .
F52 F 0.41222(14) 0.55906(8) 0.67531(9) 0.0348(4) Uani 1 1 d . . . . .
F53 F 0.45724(15) 0.67884(8) 0.74834(10) 0.0441(4) Uani 1 1 d . . . . .
F54 F 0.44132(15) 0.69249(8) 0.89191(10) 0.0435(4) Uani 1 1 d . . . . .
F55 F 0.38355(16) 0.58014(9) 0.96155(10) 0.0443(4) Uani 1 1 d . . . . .
F56 F 0.33602(14) 0.45849(8) 0.88983(9) 0.0338(4) Uani 1 1 d . . . . .
F62 F 0.17393(13) 0.51578(8) 0.63092(9) 0.0351(4) Uani 1 1 d . . . . .
F63 F -0.04582(14) 0.52678(9) 0.60415(12) 0.0514(5) Uani 1 1 d . . . . .
F64 F -0.15319(14) 0.45219(10) 0.68813(13) 0.0553(5) Uani 1 1 d . . . . .
F65 F -0.03180(15) 0.36704(10) 0.80043(12) 0.0523(5) Uani 1 1 d . . . . .
F66 F 0.18374(13) 0.35198(9) 0.82575(10) 0.0373(4) Uani 1 1 d . . . . .
F72 F 0.24292(13) 0.28419(8) 0.70656(10) 0.0373(4) Uani 1 1 d . . . . .
F73 F 0.31774(14) 0.16909(8) 0.78603(11) 0.0457(4) Uani 1 1 d . . . . .
F74 F 0.50901(15) 0.17238(8) 0.90323(11) 0.0439(4) Uani 1 1 d . . . . .
F75 F 0.61949(13) 0.29517(9) 0.94182(10) 0.0392(4) Uani 1 1 d . . . . .
F76 F 0.54136(12) 0.41173(8) 0.86972(9) 0.0313(4) Uani 1 1 d . . . . .
F82 F 0.17774(12) 0.38144(9) 0.57737(9) 0.0388(4) Uani 1 1 d . . . . .
F83 F 0.24218(14) 0.37342(11) 0.45440(9) 0.0497(5) Uani 1 1 d . . . . .
F84 F 0.45749(15) 0.39878(11) 0.45813(10) 0.0498(5) Uani 1 1 d . . . . .
F85 F 0.60962(13) 0.43151(10) 0.59278(10) 0.0424(4) Uani 1 1 d . . . . .
F86 F 0.54749(12) 0.44009(8) 0.71864(9) 0.0326(4) 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'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 '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
C25 Fe1 C22 68.92(13) . . ?
C25 Fe1 C21 41.47(12) . . ?
C22 Fe1 C21 41.66(11) . . ?
C25 Fe1 C35 107.53(13) . . ?
C22 Fe1 C35 156.54(11) . . ?
C21 Fe1 C35 120.18(11) . . ?
C25 Fe1 C24 40.66(13) . . ?
C22 Fe1 C24 68.37(14) . . ?
C21 Fe1 C24 69.48(12) . . ?
C35 Fe1 C24 124.95(14) . . ?
C25 Fe1 C32 160.43(11) . . ?
C22 Fe1 C32 107.12(13) . . ?
C21 Fe1 C32 122.84(11) . . ?
C35 Fe1 C32 68.03(12) . . ?
C24 Fe1 C32 157.40(13) . . ?
C25 Fe1 C33 157.31(13) . . ?
C22 Fe1 C33 124.01(13) . . ?
C21 Fe1 C33 160.34(12) . . ?
C35 Fe1 C33 68.25(12) . . ?
C24 Fe1 C33 122.17(13) . . ?
C32 Fe1 C33 40.67(12) . . ?
C25 Fe1 C23 68.44(14) . . ?
C22 Fe1 C23 40.72(12) . . ?
C21 Fe1 C23 69.64(12) . . ?
C35 Fe1 C23 161.43(13) . . ?
C24 Fe1 C23 40.34(14) . . ?
C32 Fe1 C23 121.86(13) . . ?
C33 Fe1 C23 108.05(13) . . ?
C25 Fe1 C34 121.80(14) . . ?
C22 Fe1 C34 160.75(12) . . ?
C21 Fe1 C34 156.73(13) . . ?
C35 Fe1 C34 40.88(12) . . ?
C24 Fe1 C34 108.33(13) . . ?
C32 Fe1 C34 68.20(13) . . ?
C33 Fe1 C34 40.40(13) . . ?
C23 Fe1 C34 124.58(12) . . ?
C25 Fe1 C31 123.34(12) . . ?
C22 Fe1 C31 120.50(12) . . ?
C21 Fe1 C31 105.06(10) . . ?
C35 Fe1 C31 40.73(11) . . ?
C24 Fe1 C31 160.78(13) . . ?
C32 Fe1 C31 40.87(11) . . ?
C33 Fe1 C31 68.97(11) . . ?
C23 Fe1 C31 156.73(13) . . ?
C34 Fe1 C31 69.03(11) . . ?
N11 B1 N1 106.8(2) . . ?
N11 B1 C21 112.2(2) . . ?
N1 B1 C21 112.9(2) . . ?
N11 B1 N41 105.0(2) . . ?
N1 B1 N41 104.18(19) . . ?
C21 B1 N41 115.0(2) . . ?
N2 B2 N12 104.1(2) . . ?
N2 B2 C31 108.3(2) . . ?
N12 B2 C31 110.8(2) . . ?
N2 B2 H2 109.3(15) . . ?
N12 B2 H2 106.4(15) . . ?
C31 B2 H2 117.1(15) . . ?
C3 N2 N1 108.1(2) . . ?
C3 N2 B2 128.8(2) . . ?
N1 N2 B2 121.4(2) . . ?
C5 N1 N2 108.0(2) . . ?
C5 N1 B1 131.4(2) . . ?
N2 N1 B1 120.3(2) . . ?
N1 C5 C4 109.4(2) . . ?
N1 C5 H5 125.3 . . ?
C4 C5 H5 125.3 . . ?
C5 C4 C3 105.1(2) . . ?
C5 C4 H4 127.4 . . ?
C3 C4 H4 127.4 . . ?
N2 C3 C4 109.4(2) . . ?
N2 C3 H3 125.3 . . ?
C4 C3 H3 125.3 . . ?
C13 N12 N11 107.7(2) . . ?
C13 N12 B2 130.7(2) . . ?
N11 N12 B2 121.2(2) . . ?
C15 N11 N12 108.4(2) . . ?
C15 N11 B1 130.1(2) . . ?
N12 N11 B1 121.0(2) . . ?
N11 C15 C14 109.0(3) . . ?
N11 C15 H15 125.5 . . ?
C14 C15 H15 125.5 . . ?
C15 C14 C13 105.5(3) . . ?
C15 C14 H14 127.3 . . ?
C13 C14 H14 127.3 . . ?
N12 C13 C14 109.4(3) . . ?
N12 C13 H13 125.3 . . ?
C14 C13 H13 125.3 . . ?
C42 N41 C46 118.9(2) . . ?
C42 N41 B1 121.7(2) . . ?
C46 N41 B1 119.4(2) . . ?
N41 C42 C43 120.6(3) . . ?
N41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C44 C43 C42 119.9(3) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C45 119.8(3) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C44 C45 C46 118.2(3) . . ?
C44 C45 H45 120.9 . . ?
C46 C45 H45 120.9 . . ?
N41 C46 C45 122.6(3) . . ?
N41 C46 H46 118.7 . . ?
C45 C46 H46 118.7 . . ?
C35 C31 C32 106.2(2) . . ?
C35 C31 B2 127.8(3) . . ?
C32 C31 B2 126.0(3) . . ?
C35 C31 Fe1 69.04(15) . . ?
C32 C31 Fe1 69.04(16) . . ?
B2 C31 Fe1 125.59(18) . . ?
C33 C34 C35 107.4(3) . . ?
C33 C34 Fe1 69.68(17) . . ?
C35 C34 Fe1 69.07(16) . . ?
C33 C34 H34 126.3 . . ?
C35 C34 H34 126.3 . . ?
Fe1 C34 H34 126.5 . . ?
C34 C33 C32 108.0(3) . . ?
C34 C33 Fe1 69.92(17) . . ?
C32 C33 Fe1 69.36(16) . . ?
C34 C33 H33 126.0 . . ?
C32 C33 H33 126.0 . . ?
Fe1 C33 H33 126.3 . . ?
C33 C32 C31 109.2(3) . . ?
C33 C32 Fe1 69.97(18) . . ?
C31 C32 Fe1 70.09(16) . . ?
C33 C32 H32 125.4 . . ?
C31 C32 H32 125.4 . . ?
Fe1 C32 H32 126.1 . . ?
C31 C35 C34 109.3(3) . . ?
C31 C35 Fe1 70.23(15) . . ?
C34 C35 Fe1 70.05(16) . . ?
C31 C35 H35 125.4 . . ?
C34 C35 H35 125.4 . . ?
Fe1 C35 H35 125.9 . . ?
C25 C21 C22 105.6(2) . . ?
C25 C21 B1 127.9(3) . . ?
C22 C21 B1 125.8(2) . . ?
C25 C21 Fe1 69.07(16) . . ?
C22 C21 Fe1 69.14(15) . . ?
B1 C21 Fe1 119.22(18) . . ?
C23 C24 C25 108.7(3) . . ?
C23 C24 Fe1 70.22(18) . . ?
C25 C24 Fe1 69.27(17) . . ?
C23 C24 H24 125.7 . . ?
C25 C24 H24 125.7 . . ?
Fe1 C24 H24 126.4 . . ?
C24 C23 C22 107.9(3) . . ?
C24 C23 Fe1 69.44(18) . . ?
C22 C23 Fe1 69.02(16) . . ?
C24 C23 H23 126.1 . . ?
C22 C23 H23 126.1 . . ?
Fe1 C23 H23 127.0 . . ?
C23 C22 C21 108.9(3) . . ?
C23 C22 Fe1 70.26(17) . . ?
C21 C22 Fe1 69.20(15) . . ?
C23 C22 H22 125.6 . . ?
C21 C22 H22 125.6 . . ?
Fe1 C22 H22 126.5 . . ?
C24 C25 C21 109.0(3) . . ?
C24 C25 Fe1 70.07(19) . . ?
C21 C25 Fe1 69.46(16) . . ?
C24 C25 H25 125.5 . . ?
C21 C25 H25 125.5 . . ?
Fe1 C25 H25 126.5 . . ?
C71 B3 C81 103.65(19) . . ?
C71 B3 C51 114.1(2) . . ?
C81 B3 C51 112.7(2) . . ?
C71 B3 C61 111.6(2) . . ?
C81 B3 C61 113.7(2) . . ?
C51 B3 C61 101.53(19) . . ?
C56 C51 C52 112.3(2) . . ?
C56 C51 B3 119.3(2) . . ?
C52 C51 B3 127.8(2) . . ?
F52 C52 C53 114.9(2) . . ?
F52 C52 C51 120.6(2) . . ?
C53 C52 C51 124.5(2) . . ?
F53 C53 C54 119.3(2) . . ?
F53 C53 C52 120.7(3) . . ?
C54 C53 C52 120.0(2) . . ?
F54 C54 C53 121.4(2) . . ?
F54 C54 C55 120.1(2) . . ?
C53 C54 C55 118.5(2) . . ?
F55 C55 C56 121.3(2) . . ?
F55 C55 C54 119.4(2) . . ?
C56 C55 C54 119.3(2) . . ?
F56 C56 C55 115.5(2) . . ?
F56 C56 C51 119.2(2) . . ?
C55 C56 C51 125.2(2) . . ?
C66 C61 C62 112.8(2) . . ?
C66 C61 B3 127.5(2) . . ?
C62 C61 B3 119.7(2) . . ?
F62 C62 C63 116.0(2) . . ?
F62 C62 C61 119.1(2) . . ?
C63 C62 C61 124.9(3) . . ?
F63 C63 C64 120.2(3) . . ?
F63 C63 C62 120.6(3) . . ?
C64 C63 C62 119.3(3) . . ?
F64 C64 C65 120.6(3) . . ?
F64 C64 C63 120.6(3) . . ?
C65 C64 C63 118.8(2) . . ?
F65 C65 C64 120.0(2) . . ?
F65 C65 C66 119.9(3) . . ?
C64 C65 C66 120.0(3) . . ?
F66 C66 C65 114.5(2) . . ?
F66 C66 C61 121.3(2) . . ?
C65 C66 C61 124.2(3) . . ?
C76 C71 C72 112.9(2) . . ?
C76 C71 B3 127.2(2) . . ?
C72 C71 B3 119.9(2) . . ?
F72 C72 C73 115.8(2) . . ?
F72 C72 C71 119.7(2) . . ?
C73 C72 C71 124.5(2) . . ?
F73 C73 C74 119.5(2) . . ?
F73 C73 C72 121.1(2) . . ?
C74 C73 C72 119.4(2) . . ?
F74 C74 C75 120.8(2) . . ?
F74 C74 C73 120.5(2) . . ?
C75 C74 C73 118.7(2) . . ?
F75 C75 C74 119.3(2) . . ?
F75 C75 C76 120.9(2) . . ?
C74 C75 C76 119.9(2) . . ?
F76 C76 C75 115.0(2) . . ?
F76 C76 C71 120.5(2) . . ?
C75 C76 C71 124.5(2) . . ?
C82 C81 C86 112.9(2) . . ?
C82 C81 B3 127.6(2) . . ?
C86 C81 B3 119.5(2) . . ?
F82 C82 C83 114.8(2) . . ?
F82 C82 C81 121.2(2) . . ?
C83 C82 C81 124.0(2) . . ?
F83 C83 C84 119.4(2) . . ?
F83 C83 C82 120.4(3) . . ?
C84 C83 C82 120.3(3) . . ?
F84 C84 C85 120.7(3) . . ?
F84 C84 C83 120.9(3) . . ?
C85 C84 C83 118.4(2) . . ?
F85 C85 C84 119.7(2) . . ?
F85 C85 C86 120.8(2) . . ?
C84 C85 C86 119.5(2) . . ?
F86 C86 C85 115.9(2) . . ?
F86 C86 C81 119.3(2) . . ?
C85 C86 C81 124.8(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
Fe1 C25 2.027(3) . ?
Fe1 C22 2.031(3) . ?
Fe1 C21 2.032(3) . ?
Fe1 C35 2.036(3) . ?
Fe1 C24 2.037(3) . ?
Fe1 C32 2.038(3) . ?
Fe1 C33 2.046(3) . ?
Fe1 C23 2.047(3) . ?
Fe1 C34 2.049(3) . ?
Fe1 C31 2.052(3) . ?
B1 N11 1.553(4) . ?
B1 N1 1.562(3) . ?
B1 C21 1.567(4) . ?
B1 N41 1.603(3) . ?
B2 N2 1.557(4) . ?
B2 N12 1.571(4) . ?
B2 C31 1.597(4) . ?
B2 H2 1.10(3) . ?
N2 C3 1.332(3) . ?
N2 N1 1.360(3) . ?
N1 C5 1.339(3) . ?
C5 C4 1.372(4) . ?
C5 H5 0.9500 . ?
C4 C3 1.382(4) . ?
C4 H4 0.9500 . ?
C3 H3 0.9500 . ?
N12 C13 1.332(4) . ?
N12 N11 1.355(3) . ?
N11 C15 1.343(3) . ?
C15 C14 1.365(4) . ?
C15 H15 0.9500 . ?
C14 C13 1.379(5) . ?
C14 H14 0.9500 . ?
C13 H13 0.9500 . ?
N41 C42 1.339(3) . ?
N41 C46 1.350(3) . ?
C42 C43 1.384(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.366(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.369(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.374(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C31 C35 1.422(4) . ?
C31 C32 1.428(4) . ?
C34 C33 1.414(5) . ?
C34 C35 1.427(4) . ?
C34 H34 0.9500 . ?
C33 C32 1.419(4) . ?
C33 H33 0.9500 . ?
C32 H32 0.9500 . ?
C35 H35 0.9500 . ?
C21 C25 1.437(4) . ?
C21 C22 1.445(4) . ?
C24 C23 1.409(5) . ?
C24 C25 1.412(5) . ?
C24 H24 0.9500 . ?
C23 C22 1.419(4) . ?
C23 H23 0.9500 . ?
C22 H22 0.9500 . ?
C25 H25 0.9500 . ?
B3 C71 1.648(4) . ?
B3 C81 1.656(4) . ?
B3 C51 1.658(4) . ?
B3 C61 1.664(4) . ?
C51 C56 1.385(4) . ?
C51 C52 1.394(4) . ?
C52 F52 1.357(3) . ?
C52 C53 1.377(4) . ?
C53 F53 1.349(3) . ?
C53 C54 1.366(4) . ?
C54 F54 1.344(3) . ?
C54 C55 1.377(4) . ?
C55 F55 1.344(3) . ?
C55 C56 1.377(4) . ?
C56 F56 1.356(3) . ?
C61 C66 1.386(4) . ?
C61 C62 1.392(4) . ?
C62 F62 1.357(3) . ?
C62 C63 1.379(4) . ?
C63 F63 1.343(3) . ?
C63 C64 1.374(4) . ?
C64 F64 1.342(3) . ?
C64 C65 1.369(4) . ?
C65 F65 1.344(3) . ?
C65 C66 1.384(4) . ?
C66 F66 1.356(3) . ?
C71 C76 1.387(4) . ?
C71 C72 1.392(3) . ?
C72 F72 1.351(3) . ?
C72 C73 1.378(4) . ?
C73 F73 1.345(3) . ?
C73 C74 1.377(4) . ?
C74 F74 1.340(3) . ?
C74 C75 1.372(4) . ?
C75 F75 1.345(3) . ?
C75 C76 1.373(4) . ?
C76 F76 1.354(3) . ?
C81 C82 1.388(4) . ?
C81 C86 1.391(4) . ?
C82 F82 1.352(3) . ?
C82 C83 1.376(4) . ?
C83 F83 1.344(3) . ?
C83 C84 1.374(4) . ?
C84 F84 1.341(3) . ?
C84 C85 1.374(4) . ?
C85 F85 1.350(3) . ?
C85 C86 1.376(4) . ?
C86 F86 1.354(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
N12 B2 N2 C3 153.7(2) . . . . ?
C31 B2 N2 C3 -88.4(3) . . . . ?
N12 B2 N2 N1 -43.0(3) . . . . ?
C31 B2 N2 N1 75.0(3) . . . . ?
C3 N2 N1 C5 0.2(3) . . . . ?
B2 N2 N1 C5 -166.2(2) . . . . ?
C3 N2 N1 B1 174.6(2) . . . . ?
B2 N2 N1 B1 8.2(3) . . . . ?
N11 B1 N1 C5 -154.8(2) . . . . ?
C21 B1 N1 C5 81.4(3) . . . . ?
N41 B1 N1 C5 -44.0(3) . . . . ?
N11 B1 N1 N2 32.3(3) . . . . ?
C21 B1 N1 N2 -91.5(3) . . . . ?
N41 B1 N1 N2 143.1(2) . . . . ?
N2 N1 C5 C4 -0.2(3) . . . . ?
B1 N1 C5 C4 -173.7(2) . . . . ?
N1 C5 C4 C3 0.1(3) . . . . ?
N1 N2 C3 C4 -0.2(3) . . . . ?
B2 N2 C3 C4 164.9(2) . . . . ?
C5 C4 C3 N2 0.0(3) . . . . ?
N2 B2 N12 C13 -149.6(3) . . . . ?
C31 B2 N12 C13 94.2(3) . . . . ?
N2 B2 N12 N11 38.4(3) . . . . ?
C31 B2 N12 N11 -77.7(3) . . . . ?
C13 N12 N11 C15 -0.5(3) . . . . ?
B2 N12 N11 C15 173.2(2) . . . . ?
C13 N12 N11 B1 -173.1(2) . . . . ?
B2 N12 N11 B1 0.5(3) . . . . ?
N1 B1 N11 C15 152.3(2) . . . . ?
C21 B1 N11 C15 -83.5(3) . . . . ?
N41 B1 N11 C15 42.1(3) . . . . ?
N1 B1 N11 N12 -36.8(3) . . . . ?
C21 B1 N11 N12 87.4(3) . . . . ?
N41 B1 N11 N12 -147.0(2) . . . . ?
N12 N11 C15 C14 0.2(3) . . . . ?
B1 N11 C15 C14 172.0(3) . . . . ?
N11 C15 C14 C13 0.1(3) . . . . ?
N11 N12 C13 C14 0.5(3) . . . . ?
B2 N12 C13 C14 -172.3(3) . . . . ?
C15 C14 C13 N12 -0.4(4) . . . . ?
N11 B1 N41 C42 -127.8(3) . . . . ?
N1 B1 N41 C42 120.1(3) . . . . ?
C21 B1 N41 C42 -4.0(4) . . . . ?
N11 B1 N41 C46 53.8(3) . . . . ?
N1 B1 N41 C46 -58.3(3) . . . . ?
C21 B1 N41 C46 177.6(2) . . . . ?
C46 N41 C42 C43 -0.8(4) . . . . ?
B1 N41 C42 C43 -179.3(3) . . . . ?
N41 C42 C43 C44 1.5(5) . . . . ?
C42 C43 C44 C45 -0.6(5) . . . . ?
C43 C44 C45 C46 -0.8(5) . . . . ?
C42 N41 C46 C45 -0.7(4) . . . . ?
B1 N41 C46 C45 177.7(2) . . . . ?
C44 C45 C46 N41 1.6(4) . . . . ?
N2 B2 C31 C35 29.0(4) . . . . ?
N12 B2 C31 C35 142.6(3) . . . . ?
N2 B2 C31 C32 -149.6(3) . . . . ?
N12 B2 C31 C32 -36.0(4) . . . . ?
N2 B2 C31 Fe1 -60.9(3) . . . . ?
N12 B2 C31 Fe1 52.6(3) . . . . ?
C35 C34 C33 C32 -0.2(3) . . . . ?
Fe1 C34 C33 C32 -59.1(2) . . . . ?
C35 C34 C33 Fe1 59.0(2) . . . . ?
C34 C33 C32 C31 0.2(3) . . . . ?
Fe1 C33 C32 C31 -59.31(19) . . . . ?
C34 C33 C32 Fe1 59.5(2) . . . . ?
C35 C31 C32 C33 -0.1(3) . . . . ?
B2 C31 C32 C33 178.7(3) . . . . ?
Fe1 C31 C32 C33 59.2(2) . . . . ?
C35 C31 C32 Fe1 -59.34(18) . . . . ?
B2 C31 C32 Fe1 119.5(3) . . . . ?
C32 C31 C35 C34 0.0(3) . . . . ?
B2 C31 C35 C34 -178.8(3) . . . . ?
Fe1 C31 C35 C34 -59.3(2) . . . . ?
C32 C31 C35 Fe1 59.34(18) . . . . ?
B2 C31 C35 Fe1 -119.4(3) . . . . ?
C33 C34 C35 C31 0.1(3) . . . . ?
Fe1 C34 C35 C31 59.46(19) . . . . ?
C33 C34 C35 Fe1 -59.4(2) . . . . ?
N11 B1 C21 C25 -148.3(3) . . . . ?
N1 B1 C21 C25 -27.5(4) . . . . ?
N41 B1 C21 C25 91.8(3) . . . . ?
N11 B1 C21 C22 21.2(4) . . . . ?
N1 B1 C21 C22 142.0(3) . . . . ?
N41 B1 C21 C22 -98.7(3) . . . . ?
N11 B1 C21 Fe1 -63.1(3) . . . . ?
N1 B1 C21 Fe1 57.7(3) . . . . ?
N41 B1 C21 Fe1 177.00(17) . . . . ?
C25 C24 C23 C22 -0.3(4) . . . . ?
Fe1 C24 C23 C22 58.5(2) . . . . ?
C25 C24 C23 Fe1 -58.8(2) . . . . ?
C24 C23 C22 C21 -0.1(3) . . . . ?
Fe1 C23 C22 C21 58.59(19) . . . . ?
C24 C23 C22 Fe1 -58.7(2) . . . . ?
C25 C21 C22 C23 0.5(3) . . . . ?
B1 C21 C22 C23 -170.9(3) . . . . ?
Fe1 C21 C22 C23 -59.2(2) . . . . ?
C25 C21 C22 Fe1 59.75(19) . . . . ?
B1 C21 C22 Fe1 -111.7(3) . . . . ?
C23 C24 C25 C21 0.6(4) . . . . ?
Fe1 C24 C25 C21 -58.7(2) . . . . ?
C23 C24 C25 Fe1 59.4(2) . . . . ?
C22 C21 C25 C24 -0.7(3) . . . . ?
B1 C21 C25 C24 170.5(3) . . . . ?
Fe1 C21 C25 C24 59.1(2) . . . . ?
C22 C21 C25 Fe1 -59.80(18) . . . . ?
B1 C21 C25 Fe1 111.4(3) . . . . ?
C71 B3 C51 C56 -53.3(3) . . . . ?
C81 B3 C51 C56 -171.1(2) . . . . ?
C61 B3 C51 C56 66.9(3) . . . . ?
C71 B3 C51 C52 136.0(3) . . . . ?
C81 B3 C51 C52 18.1(3) . . . . ?
C61 B3 C51 C52 -103.8(3) . . . . ?
C56 C51 C52 F52 -179.4(2) . . . . ?
B3 C51 C52 F52 -8.2(4) . . . . ?
C56 C51 C52 C53 0.6(4) . . . . ?
B3 C51 C52 C53 171.8(2) . . . . ?
F52 C52 C53 F53 -0.2(4) . . . . ?
C51 C52 C53 F53 179.8(2) . . . . ?
F52 C52 C53 C54 178.9(2) . . . . ?
C51 C52 C53 C54 -1.1(4) . . . . ?
F53 C53 C54 F54 -0.2(4) . . . . ?
C52 C53 C54 F54 -179.3(2) . . . . ?
F53 C53 C54 C55 -179.7(2) . . . . ?
C52 C53 C54 C55 1.2(4) . . . . ?
F54 C54 C55 F55 -0.7(4) . . . . ?
C53 C54 C55 F55 178.8(2) . . . . ?
F54 C54 C55 C56 179.7(2) . . . . ?
C53 C54 C55 C56 -0.7(4) . . . . ?
F55 C55 C56 F56 1.8(4) . . . . ?
C54 C55 C56 F56 -178.6(2) . . . . ?
F55 C55 C56 C51 -179.4(2) . . . . ?
C54 C55 C56 C51 0.2(4) . . . . ?
C52 C51 C56 F56 178.6(2) . . . . ?
B3 C51 C56 F56 6.5(3) . . . . ?
C52 C51 C56 C55 -0.1(4) . . . . ?
B3 C51 C56 C55 -172.2(2) . . . . ?
C71 B3 C61 C66 17.8(4) . . . . ?
C81 B3 C61 C66 134.6(3) . . . . ?
C51 B3 C61 C66 -104.1(3) . . . . ?
C71 B3 C61 C62 -166.4(2) . . . . ?
C81 B3 C61 C62 -49.6(3) . . . . ?
C51 B3 C61 C62 71.7(3) . . . . ?
C66 C61 C62 F62 176.7(2) . . . . ?
B3 C61 C62 F62 0.4(3) . . . . ?
C66 C61 C62 C63 -4.7(4) . . . . ?
B3 C61 C62 C63 178.9(2) . . . . ?
F62 C62 C63 F63 2.5(4) . . . . ?
C61 C62 C63 F63 -176.1(2) . . . . ?
F62 C62 C63 C64 -178.7(2) . . . . ?
C61 C62 C63 C64 2.7(4) . . . . ?
F63 C63 C64 F64 -0.2(4) . . . . ?
C62 C63 C64 F64 -179.1(2) . . . . ?
F63 C63 C64 C65 179.7(3) . . . . ?
C62 C63 C64 C65 0.8(4) . . . . ?
F64 C64 C65 F65 -2.1(4) . . . . ?
C63 C64 C65 F65 178.0(3) . . . . ?
F64 C64 C65 C66 178.0(3) . . . . ?
C63 C64 C65 C66 -1.9(4) . . . . ?
F65 C65 C66 F66 -0.8(4) . . . . ?
C64 C65 C66 F66 179.0(2) . . . . ?
F65 C65 C66 C61 179.6(2) . . . . ?
C64 C65 C66 C61 -0.5(4) . . . . ?
C62 C61 C66 F66 -175.9(2) . . . . ?
B3 C61 C66 F66 0.0(4) . . . . ?
C62 C61 C66 C65 3.6(4) . . . . ?
B3 C61 C66 C65 179.6(3) . . . . ?
C81 B3 C71 C76 104.8(3) . . . . ?
C51 B3 C71 C76 -18.1(4) . . . . ?
C61 B3 C71 C76 -132.5(3) . . . . ?
C81 B3 C71 C72 -72.5(3) . . . . ?
C51 B3 C71 C72 164.5(2) . . . . ?
C61 B3 C71 C72 50.2(3) . . . . ?
C76 C71 C72 F72 -177.4(2) . . . . ?
B3 C71 C72 F72 0.3(4) . . . . ?
C76 C71 C72 C73 5.0(4) . . . . ?
B3 C71 C72 C73 -177.3(2) . . . . ?
F72 C72 C73 F73 -2.3(4) . . . . ?
C71 C72 C73 F73 175.5(2) . . . . ?
F72 C72 C73 C74 178.5(2) . . . . ?
C71 C72 C73 C74 -3.8(4) . . . . ?
F73 C73 C74 F74 2.7(4) . . . . ?
C72 C73 C74 F74 -178.1(2) . . . . ?
F73 C73 C74 C75 -179.1(2) . . . . ?
C72 C73 C74 C75 0.2(4) . . . . ?
F74 C74 C75 F75 1.1(4) . . . . ?
C73 C74 C75 F75 -177.2(2) . . . . ?
F74 C74 C75 C76 179.9(2) . . . . ?
C73 C74 C75 C76 1.7(4) . . . . ?
F75 C75 C76 F76 -1.4(4) . . . . ?
C74 C75 C76 F76 179.8(2) . . . . ?
F75 C75 C76 C71 178.7(2) . . . . ?
C74 C75 C76 C71 -0.1(4) . . . . ?
C72 C71 C76 F76 177.0(2) . . . . ?
B3 C71 C76 F76 -0.5(4) . . . . ?
C72 C71 C76 C75 -3.0(4) . . . . ?
B3 C71 C76 C75 179.5(2) . . . . ?
C71 B3 C81 C82 106.3(3) . . . . ?
C51 B3 C81 C82 -129.9(3) . . . . ?
C61 B3 C81 C82 -15.0(4) . . . . ?
C71 B3 C81 C86 -71.3(3) . . . . ?
C51 B3 C81 C86 52.5(3) . . . . ?
C61 B3 C81 C86 167.4(2) . . . . ?
C86 C81 C82 F82 175.7(2) . . . . ?
B3 C81 C82 F82 -2.0(4) . . . . ?
C86 C81 C82 C83 -3.9(4) . . . . ?
B3 C81 C82 C83 178.4(3) . . . . ?
F82 C82 C83 F83 0.9(4) . . . . ?
C81 C82 C83 F83 -179.5(3) . . . . ?
F82 C82 C83 C84 -178.5(2) . . . . ?
C81 C82 C83 C84 1.1(4) . . . . ?
F83 C83 C84 F84 0.0(4) . . . . ?
C82 C83 C84 F84 179.4(3) . . . . ?
F83 C83 C84 C85 -178.0(3) . . . . ?
C82 C83 C84 C85 1.4(4) . . . . ?
F84 C84 C85 F85 0.4(4) . . . . ?
C83 C84 C85 F85 178.4(2) . . . . ?
F84 C84 C85 C86 -178.9(2) . . . . ?
C83 C84 C85 C86 -0.9(4) . . . . ?
F85 C85 C86 F86 0.1(4) . . . . ?
C84 C85 C86 F86 179.4(2) . . . . ?
F85 C85 C86 C81 178.4(2) . . . . ?
C84 C85 C86 C81 -2.3(4) . . . . ?
C82 C81 C86 F86 -177.2(2) . . . . ?
B3 C81 C86 F86 0.7(4) . . . . ?
C82 C81 C86 C85 4.5(4) . . . . ?
B3 C81 C86 C85 -177.6(2) . . . . ?
