#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:45:35 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272688 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/91/7709186.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_7709186
loop_
_publ_author_name
'Vanga, Mukundam'
'Muñoz-Castro, Alvaro'
'Dias, H. V. Rasika'
_publ_section_title
;
 Fluorinated tris(pyridyl)borate ligand support on coinage metals.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1308
_journal_page_last               1312
_journal_paper_doi               10.1039/d1dt04136c
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'C30 H26 Au B F9 N3'
_chemical_formula_sum            'C30 H26 Au B F9 N3'
_chemical_formula_weight         807.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-11-29
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_audit_update_record
;
2021-12-03 deposited with the CCDC.	2021-12-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.638(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.6718(10)
_cell_length_b                   10.5613(9)
_cell_length_c                   12.8825(10)
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    289.00
_cell_measurement_theta_max      29.39
_cell_measurement_theta_min      2.54
_cell_volume                     1513.4(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      289.00
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Photon II 7 CPAD'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest Photon II 7'
_diffrn_measurement_method       '0.3\ ω and 0.3\ φ scans'
_diffrn_radiation_collimation    '0.6 mm double-pinhole'
_diffrn_radiation_detector       'Photon II 7 CPAD'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24351
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.632
_diffrn_reflns_theta_min         2.659
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'KFF MO-2KC-90'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.941
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0888 before and 0.0475 after correction.
The Ratio of minimum to maximum transmission is 0.6742.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rods
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.194
_refine_diff_density_min         -1.175
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4477
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0499P)²+0.6143P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0854
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3824
_reflns_number_total             4477
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt04136c2.cif
_cod_data_source_block           hrd58_0m_a
_cod_depositor_comments
'Adding full bibliography for 7709183--7709187.cif.'
_cod_database_code               7709186
_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_max   0.790
_shelx_estimated_absorpt_t_min   0.301
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F5) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: C18(0.5) H18A(0.5) H18B(0.5) H18C(0.5) C19(0.5) H19A(0.5)
 H19B(0.5) H19C(0.5) C20(0.5) H20A(0.5) H20B(0.5) H20C(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C14(H14), C15(H15)
4.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
5. CF3 group on a mirror plane shows positional disorder. Modelling this disorder
was not attempted. This room temp. data was colelcted as a test on space group
choice and better 100K data are available.
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-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_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
Au Au 0.62723(2) 0.750000 0.84992(2) 0.05342(8) Uani 1 2 d S T P . .
F1 F 0.8390(4) 0.6011(4) 1.0013(2) 0.1152(12) Uani 1 1 d . . . . .
F2 F 0.7026(4) 0.4587(4) 0.9597(3) 0.1245(13) Uani 1 1 d . . . . .
F3 F 0.8876(4) 0.4094(4) 0.9876(3) 0.1357(15) Uani 1 1 d . . . . .
N1 N 0.7185(2) 0.6093(3) 0.7724(2) 0.0490(6) Uani 1 1 d . . . . .
N2 N 0.6860(4) 0.750000 0.4338(3) 0.0549(9) Uani 1 2 d S T P . .
C1 C 0.7900(3) 0.5141(3) 0.8242(3) 0.0600(8) Uani 1 1 d . . . . .
C2 C 0.8453(4) 0.4323(4) 0.7734(4) 0.0745(11) Uani 1 1 d . . . . .
H2 H 0.896163 0.369342 0.812241 0.089 Uiso 1 1 calc R U . . .
C3 C 0.8237(4) 0.4452(4) 0.6624(4) 0.0756(11) Uani 1 1 d . . . . .
H3 H 0.858241 0.389460 0.624592 0.091 Uiso 1 1 calc R U . . .
C4 C 0.7509(3) 0.5412(3) 0.6089(3) 0.0571(8) Uani 1 1 d . . . . .
H4 H 0.735756 0.549644 0.534087 0.068 Uiso 1 1 calc R U . . .
C5 C 0.6984(2) 0.6271(3) 0.6638(2) 0.0421(6) Uani 1 1 d . . . . .
C6 C 0.8043(5) 0.4959(6) 0.9435(4) 0.0901(15) Uani 1 1 d . . . . .
C7 C 0.6633(5) 0.750000 0.3247(4) 0.0626(12) Uani 1 2 d S T P . .
C8 C 0.5502(6) 0.750000 0.2505(4) 0.0794(18) Uani 1 2 d S T P . .
H8 H 0.539546 0.750000 0.176001 0.095 Uiso 1 2 calc R U P . .
C9 C 0.4539(6) 0.750000 0.2903(5) 0.0811(18) Uani 1 2 d S T P . .
H9 H 0.375978 0.750000 0.242783 0.097 Uiso 1 2 calc R U P . .
C10 C 0.4735(5) 0.750000 0.4018(4) 0.0620(12) Uani 1 2 d S T P . .
H10 H 0.408304 0.750000 0.429067 0.074 Uiso 1 2 calc R U P . .
C11 C 0.5912(4) 0.750000 0.4743(3) 0.0460(9) Uani 1 2 d S T P . .
C13 C 0.4893(4) 0.750000 0.6327(3) 0.0417(8) Uani 1 2 d S T P . .
C14 C 0.4279(3) 0.6386(3) 0.6392(3) 0.0496(7) Uani 1 1 d . . . . .
H14 H 0.464383 0.561538 0.633996 0.059 Uiso 1 1 calc R U . . .
C15 C 0.3137(3) 0.6380(3) 0.6531(3) 0.0525(7) Uani 1 1 d . . . . .
H15 H 0.276126 0.561064 0.656394 0.063 Uiso 1 1 calc R U . . .
C16 C 0.2554(4) 0.750000 0.6622(4) 0.0511(10) Uani 1 2 d S T P A .
C17 C 0.1312(5) 0.750000 0.6783(5) 0.0659(13) Uani 1 2 d S T P . .
C21 C 0.5157(4) 0.8158(5) 0.9403(4) 0.0831(13) Uani 1 1 d . . . . .
H21A H 0.555593 0.856807 1.009155 0.100 Uiso 1 1 calc R U . . .
H21B H 0.441430 0.856807 0.899389 0.100 Uiso 1 1 calc R U . . .
B B 0.6184(4) 0.750000 0.6067(4) 0.0409(9) Uani 1 2 d S T P . .
C18 C 0.0436(7) 0.8184(14) 0.5802(10) 0.110(5) Uani 0.5 1 d . . P A -1
H18A H 0.051065 0.783405 0.513736 0.165 Uiso 0.5 1 calc R U P A -1
H18B H 0.062545 0.907037 0.583501 0.165 Uiso 0.5 1 calc R U P A -1
H18C H -0.037322 0.807266 0.582217 0.165 Uiso 0.5 1 calc R U P A -1
C19 C 0.1380(10) 0.8298(12) 0.7814(9) 0.087(3) Uani 0.5 1 d . . P A -1
H19A H 0.153930 0.774971 0.843586 0.131 Uiso 0.5 1 calc R U P A -1
H19B H 0.062827 0.872554 0.771450 0.131 Uiso 0.5 1 calc R U P A -1
H19C H 0.201318 0.891064 0.792752 0.131 Uiso 0.5 1 calc R U P A -1
C20 C 0.0875(13) 0.6212(14) 0.697(2) 0.150(8) Uani 0.5 1 d . . P A -1
H20A H 0.074938 0.570933 0.632360 0.225 Uiso 0.5 1 calc R U P A -1
H20B H 0.013133 0.629075 0.713825 0.225 Uiso 0.5 1 calc R U P A -1
H20C H 0.146320 0.581113 0.756551 0.225 Uiso 0.5 1 calc R U P A -1
C12 C 0.7734(8) 0.750000 0.2884(6) 0.0853(19) Uani 1 2 d S T P . .
F4 F 0.8503(4) 0.8416(4) 0.3308(5) 0.1535(18) Uani 1 1 d . . . . .
F5 F 0.7551(6) 0.750000 0.1918(5) 0.254(5) Uani 1 2 d S TU P . .
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'
Au Au -2.0133 8.8022 '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'
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
N1 Au N1 83.46(14) . 4_575 ?
C21 Au N1 157.48(17) . . ?
C21 Au N1 157.48(17) 4_575 4_575 ?
C21 Au N1 119.04(15) 4_575 . ?
C21 Au N1 119.04(15) . 4_575 ?
C21 Au C21 38.5(3) . 4_575 ?
C1 N1 Au 125.7(2) . . ?
C1 N1 C5 120.1(3) . . ?
C5 N1 Au 114.3(2) . . ?
C7 N2 C11 118.3(4) . . ?
N1 C1 C2 123.3(4) . . ?
N1 C1 C6 117.4(4) . . ?
C2 C1 C6 119.2(4) . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.1(4) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.0(4) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 119.1 . . ?
C3 C4 C5 121.7(4) . . ?
C5 C4 H4 119.1 . . ?
N1 C5 C4 117.7(3) . . ?
N1 C5 B 118.0(3) . . ?
C4 C5 B 124.3(3) . . ?
F1 C6 C1 112.6(4) . . ?
F2 C6 F1 107.2(5) . . ?
F2 C6 F3 107.7(4) . . ?
F2 C6 C1 111.8(4) . . ?
F3 C6 F1 106.0(5) . . ?
F3 C6 C1 111.3(4) . . ?
N2 C7 C8 124.6(5) . . ?
N2 C7 C12 114.2(5) . . ?
C8 C7 C12 121.2(5) . . ?
C7 C8 H8 121.2 . . ?
C9 C8 C7 117.6(5) . . ?
C9 C8 H8 121.2 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.5(5) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.6(5) . . ?
C11 C10 H10 119.7 . . ?
N2 C11 C10 119.4(4) . . ?
N2 C11 B 118.4(4) . . ?
C10 C11 B 122.2(4) . . ?
C14 C13 C14 115.3(4) 4_575 . ?
C14 C13 B 122.21(19) . . ?
C14 C13 B 122.22(19) 4_575 . ?
C13 C14 H14 118.7 . . ?
C13 C14 C15 122.6(3) . . ?
C15 C14 H14 118.7 . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.2(3) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C15 117.0(4) 4_575 . ?
C15 C16 C17 121.5(2) 4_575 . ?
C15 C16 C17 121.5(2) . . ?
C16 C17 C18 108.1(5) . . ?
C16 C17 C19 108.2(5) . . ?
C18 C17 C19 107.2(7) . . ?
C20 C17 C16 113.9(5) . . ?
C20 C17 C18 112.5(12) . . ?
C20 C17 C19 106.7(11) . . ?
Au C21 H21A 116.5 . . ?
Au C21 H21B 116.5 . . ?
C21 C21 Au 70.77(14) 4_575 . ?
C21 C21 H21A 116.5 4_575 . ?
C21 C21 H21B 116.5 4_575 . ?
H21A C21 H21B 113.5 . . ?
C5 B C5 104.8(3) . 4_575 ?
C5 B C11 111.8(2) 4_575 . ?
C5 B C11 111.8(2) . . ?
C5 B C13 110.1(2) . . ?
C5 B C13 110.1(2) 4_575 . ?
C11 B C13 108.2(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
F4 C12 C7 114.3(4) 4_575 . ?
F4 C12 C7 114.3(4) . . ?
F4 C12 F4 94.3(7) . 4_575 ?
F5 C12 C7 115.2(7) . . ?
F5 C12 F4 108.4(5) . . ?
F5 C12 F4 108.4(5) . 4_575 ?
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
Au N1 2.233(3) 4_575 ?
Au N1 2.233(3) . ?
Au C21 2.109(4) 4_575 ?
Au C21 2.109(4) . ?
F1 C6 1.330(7) . ?
F2 C6 1.326(6) . ?
F3 C6 1.329(5) . ?
N1 C1 1.347(4) . ?
N1 C5 1.360(4) . ?
N2 C7 1.349(6) . ?
N2 C11 1.359(6) . ?
C1 C2 1.359(6) . ?
C1 C6 1.507(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.382(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.368(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.400(4) . ?
C5 B 1.638(4) . ?
C7 C8 1.375(9) . ?
C7 C12 1.495(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.369(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.384(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.407(7) . ?
C11 B 1.638(6) . ?
C13 C14 1.393(4) . ?
C13 C14 1.393(4) 4_575 ?
C13 B 1.640(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.398(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.388(4) . ?
C16 C17 1.525(6) . ?
C17 C18 1.543(11) . ?
C17 C19 1.555(11) . ?
C17 C20 1.497(14) . ?
C21 C21 1.389(11) 4_575 ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C12 F4 1.320(7) 4_575 ?
C12 F4 1.320(7) . ?
C12 F5 1.197(9) . ?
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
Au N1 C1 C2 -178.8(3) . . . . ?
Au N1 C1 C6 3.8(5) . . . . ?
Au N1 C5 C4 -178.8(2) . . . . ?
Au N1 C5 B 3.1(3) . . . . ?
N1 C1 C2 C3 -2.1(6) . . . . ?
N1 C1 C6 F1 -53.7(6) . . . . ?
N1 C1 C6 F2 67.0(6) . . . . ?
N1 C1 C6 F3 -172.5(4) . . . . ?
N1 C5 B C5 64.4(4) . . . 4_575 ?
N1 C5 B C11 -174.3(3) . . . . ?
N1 C5 B C13 -53.9(4) . . . . ?
N2 C7 C8 C9 0.000(1) . . . . ?
N2 C7 C12 F4 53.5(5) . . . 4_575 ?
N2 C7 C12 F4 -53.5(5) . . . . ?
N2 C7 C12 F5 180.000(1) . . . . ?
N2 C11 B C5 58.6(2) . . . 4_575 ?
N2 C11 B C5 -58.6(2) . . . . ?
N2 C11 B C13 180.000(1) . . . . ?
C1 N1 C5 C4 2.2(4) . . . . ?
C1 N1 C5 B -175.9(3) . . . . ?
C1 C2 C3 C4 1.8(7) . . . . ?
C2 C1 C6 F1 128.8(4) . . . . ?
C2 C1 C6 F2 -110.6(5) . . . . ?
C2 C1 C6 F3 9.9(7) . . . . ?
C2 C3 C4 C5 0.5(6) . . . . ?
C3 C4 C5 N1 -2.5(5) . . . . ?
C3 C4 C5 B 175.4(3) . . . . ?
C4 C5 B C5 -113.5(3) . . . 4_575 ?
C4 C5 B C11 7.8(4) . . . . ?
C4 C5 B C13 128.1(3) . . . . ?
C5 N1 C1 C2 0.1(5) . . . . ?
C5 N1 C1 C6 -177.4(4) . . . . ?
C6 C1 C2 C3 175.3(5) . . . . ?
C7 N2 C11 C10 0.000(1) . . . . ?
C7 N2 C11 B 180.000(1) . . . . ?
C7 C8 C9 C10 0.000(1) . . . . ?
C8 C7 C12 F4 126.5(5) . . . . ?
C8 C7 C12 F4 -126.5(5) . . . 4_575 ?
C8 C7 C12 F5 0.000(1) . . . . ?
C8 C9 C10 C11 0.000(1) . . . . ?
C9 C10 C11 N2 0.000(1) . . . . ?
C9 C10 C11 B 180.000(1) . . . . ?
C10 C11 B C5 121.4(2) . . . . ?
C10 C11 B C5 -121.4(2) . . . 4_575 ?
C10 C11 B C13 0.000(1) . . . . ?
C11 N2 C7 C8 0.000(1) . . . . ?
C11 N2 C7 C12 180.000(1) . . . . ?
C13 C14 C15 C16 -0.5(6) . . . . ?
C14 C13 C14 C15 -1.1(7) 4_575 . . . ?
C14 C13 B C5 150.8(3) 4_575 . . . ?
C14 C13 B C5 35.7(5) 4_575 . . 4_575 ?
C14 C13 B C5 -35.7(5) . . . . ?
C14 C13 B C5 -150.8(3) . . . 4_575 ?
C14 C13 B C11 -86.8(3) 4_575 . . . ?
C14 C13 B C11 86.8(3) . . . . ?
C14 C15 C16 C15 2.1(7) . . . 4_575 ?
C14 C15 C16 C17 -179.5(4) . . . . ?
C15 C16 C17 C18 59.6(8) 4_575 . . . ?
C15 C16 C17 C18 -118.6(7) . . . . ?
C15 C16 C17 C19 -56.1(7) 4_575 . . . ?
C15 C16 C17 C19 125.6(6) . . . . ?
C15 C16 C17 C20 -174.5(12) 4_575 . . . ?
C15 C16 C17 C20 7.2(13) . . . . ?
B C13 C14 C15 -175.1(4) . . . . ?
C12 C7 C8 C9 180.000(1) . . . . ?
