#------------------------------------------------------------------------------
#$Date: 2024-05-05 05:36:31 +0300 (Sun, 05 May 2024) $
#$Revision: 291606 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/54/7715432.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_7715432
loop_
_publ_author_name
'Nguyen, Tony'
'Dutton, Jason L.'
'Chang, Chia Yun'
'Zhou, Wen'
'Piers, Warren E.'
_publ_section_title
;
 Direct C-H electrophilic borylation with
 (C₆F₅)₂B-NTf₂ to generate B-N
 dibenzo[a,h]pyrenes.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7273
_journal_page_last               7281
_journal_paper_doi               10.1039/d4dt00469h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         '2(C Cl3), C44 H10 B2 F22 N2'
_chemical_formula_sum            'C46 H12 B2 Cl6 F22 N2'
_chemical_formula_weight         1244.90
_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   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-02-02
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-02-15 deposited with the CCDC.	2024-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.304(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.8212(13)
_cell_length_b                   10.0171(8)
_cell_length_c                   17.0876(12)
_cell_measurement_reflns_used    5638
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      66.53
_cell_measurement_theta_min      3.32
_cell_volume                     2293.5(3)
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16361
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        66.591
_diffrn_reflns_theta_max         66.591
_diffrn_reflns_theta_min         3.316
_exptl_absorpt_coefficient_mu    4.619
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1052 before and 0.0622 after correction.
The Ratio of minimum to maximum transmission is 0.7160.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.037
_refine_diff_density_max         1.613
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         4017
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0668
_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)+(0.1138P)²+2.4354P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1826
_refine_ls_wR_factor_ref         0.1985
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3141
_reflns_number_total             4017
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00469h2.cif
_cod_data_source_block           cu_20221012TN02168X_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7715430--7715439.cif.
;
_cod_database_code               7715432
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Cl1) \\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(Cl3) \\sim Ueq, Uanis(Cl4)
\\sim Ueq, Uanis(Cl5) \\sim Ueq, Uanis(Cl6) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
3. Others
 Sof(Cl4)=Sof(Cl5)=Sof(Cl6)=1-FVAR(1)
 Sof(Cl1)=Sof(Cl2)=Sof(Cl3)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C10(H10), C8(H8), C7(H7)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Cl1 Cl 0.0850(5) 0.1372(4) 0.5194(3) 0.0934(18) Uani 0.605(7) 1 d . U P A 1
Cl2 Cl -0.0013(3) 0.3715(3) 0.42299(16) 0.0856(12) Uani 0.605(7) 1 d . U P A 1
Cl3 Cl 0.2025(3) 0.3769(7) 0.5425(4) 0.140(2) Uani 0.605(7) 1 d . U P A 1
F6 F 0.10287(17) 0.6847(3) 0.39896(16) 0.0535(6) Uani 1 1 d . . . . .
N1 N 0.3869(2) 0.8975(3) 0.45163(16) 0.0284(6) Uani 1 1 d . . . . .
C21 C 0.1910(3) 0.8820(4) 0.39753(19) 0.0316(7) Uani 1 1 d . . . . .
B1 B 0.2996(3) 0.8258(4) 0.4699(2) 0.0288(8) Uani 1 1 d . . . . .
F7 F -0.07247(17) 0.7873(3) 0.29537(16) 0.0589(7) Uani 1 1 d . . . . .
C20 C 0.1021(3) 0.8111(4) 0.3709(2) 0.0365(8) Uani 1 1 d . . . . .
F8 F -0.08719(17) 1.0427(3) 0.23727(15) 0.0549(7) Uani 1 1 d . . . . .
C19 C 0.0102(3) 0.8623(5) 0.3176(2) 0.0418(9) Uani 1 1 d . . . . .
Cl4 Cl 0.0395(7) 0.1550(10) 0.4932(6) 0.122(3) Uani 0.395(7) 1 d . U P A 2
Cl5 Cl 0.2318(4) 0.2684(11) 0.5799(5) 0.135(3) Uani 0.395(7) 1 d . U P A 2
Cl6 Cl 0.0787(9) 0.4077(7) 0.4438(5) 0.139(4) Uani 0.395(7) 1 d . U P A 2
F9 F 0.0817(2) 1.1929(3) 0.28620(17) 0.0573(7) Uani 1 1 d . . . . .
C18 C 0.0021(3) 0.9908(4) 0.2883(2) 0.0406(9) Uani 1 1 d . . . . .
F10 F 0.25709(18) 1.0947(2) 0.39053(16) 0.0520(6) Uani 1 1 d . . . . .
C11 C 0.0870(3) 1.0656(4) 0.3131(2) 0.0405(8) Uani 1 1 d . . . . .
F5 F 0.43899(16) 0.6645(2) 0.61308(12) 0.0390(5) Uani 1 1 d . . . . .
C12 C 0.1784(3) 1.0115(4) 0.3669(2) 0.0342(7) Uani 1 1 d . . . . .
F4 F 0.48705(17) 0.4103(2) 0.60904(13) 0.0417(5) Uani 1 1 d . . . . .
C13 C 0.3219(2) 0.6655(3) 0.4655(2) 0.0293(7) Uani 1 1 d . . . . .
F3 F 0.40683(18) 0.2690(2) 0.46084(15) 0.0479(6) Uani 1 1 d . . . . .
C22 C 0.3909(3) 0.5994(4) 0.5378(2) 0.0304(7) Uani 1 1 d . . . . .
F2 F 0.2710(2) 0.3872(2) 0.31387(15) 0.0561(7) Uani 1 1 d . . . . .
C17 C 0.4183(3) 0.4678(4) 0.5378(2) 0.0333(7) Uani 1 1 d . . . . .
F1 F 0.22004(17) 0.6400(2) 0.31453(12) 0.0448(6) Uani 1 1 d . . . . .
C16 C 0.3775(3) 0.3953(3) 0.4623(2) 0.0364(8) Uani 1 1 d . . . . .
F11 F 0.6931(3) 0.9879(5) 0.2107(2) 0.0936(13) Uani 1 1 d . . . . .
C15 C 0.3096(3) 0.4554(4) 0.3881(2) 0.0377(8) Uani 1 1 d . . . . .
C14 C 0.2839(3) 0.5873(4) 0.3910(2) 0.0339(7) Uani 1 1 d . . . . .
C1 C 0.4614(2) 0.9751(3) 0.51029(19) 0.0258(6) Uani 1 1 d . . . . .
C2 C 0.3865(3) 0.8754(4) 0.3750(2) 0.0334(7) Uani 1 1 d . . . . .
H2 H 0.334427 0.825297 0.334955 0.040 Uiso 1 1 calc R U . . .
C3 C 0.4583(3) 0.9218(3) 0.3512(2) 0.0345(8) Uani 1 1 d . . . . .
H3 H 0.452224 0.904985 0.295649 0.041 Uiso 1 1 calc R U . . .
C4 C 0.5398(2) 0.9935(3) 0.4086(2) 0.0284(7) Uani 1 1 d . . . . .
C5 C 0.6209(3) 1.0355(3) 0.3856(2) 0.0318(7) Uani 1 1 d . . . . .
C10 C 0.6232(3) 0.9859(4) 0.3094(3) 0.0456(9) Uani 1 1 d . . . . .
H10 H 0.576813 0.922798 0.275785 0.055 Uiso 1 1 calc R U . . .
C9 C 0.6948(3) 1.0319(5) 0.2856(3) 0.0507(10) Uani 1 1 d . . . . .
C8 C 0.7647(3) 1.1268(5) 0.3337(3) 0.0461(9) Uani 1 1 d . . . . .
H8 H 0.811469 1.159312 0.315545 0.055 Uiso 1 1 calc R U . . .
C7 C 0.7626(3) 1.1714(4) 0.4090(2) 0.0370(8) Uani 1 1 d . . . . .
H7 H 0.809605 1.234181 0.442227 0.044 Uiso 1 1 calc R U . . .
C6 C 0.6928(3) 1.1259(3) 0.4376(2) 0.0299(7) Uani 1 1 d . . . . .
C23 C 0.0937(4) 0.3065(5) 0.5247(3) 0.0592(12) Uani 1 1 d . . . . .
H23 H 0.076001 0.335555 0.571080 0.071 Uiso 1 1 calc R U . A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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
C1 N1 B1 124.7(3) . . ?
C2 N1 B1 116.7(3) . . ?
C2 N1 C1 118.7(3) . . ?
C20 C21 B1 123.6(3) . . ?
C12 C21 B1 122.2(3) . . ?
C12 C21 C20 113.6(3) . . ?
N1 B1 C21 107.9(3) . . ?
N1 B1 C13 103.3(3) . . ?
C13 B1 C21 116.6(3) . . ?
C6 B1 N1 109.2(3) 3_676 . ?
C6 B1 C21 105.6(3) 3_676 . ?
C6 B1 C13 114.0(3) 3_676 . ?
F6 C20 C21 120.0(3) . . ?
F6 C20 C19 116.1(3) . . ?
C19 C20 C21 123.9(4) . . ?
F7 C19 C20 120.2(4) . . ?
F7 C19 C18 119.7(3) . . ?
C18 C19 C20 120.1(4) . . ?
F8 C18 C19 120.8(4) . . ?
F8 C18 C11 120.7(4) . . ?
C19 C18 C11 118.5(3) . . ?
F9 C11 C18 120.1(3) . . ?
F9 C11 C12 119.8(4) . . ?
C18 C11 C12 120.1(4) . . ?
C21 C12 C11 123.8(3) . . ?
F10 C12 C21 120.5(3) . . ?
F10 C12 C11 115.7(3) . . ?
C22 C13 B1 120.6(3) . . ?
C22 C13 C14 113.6(3) . . ?
C14 C13 B1 125.5(3) . . ?
F5 C22 C13 120.6(3) . . ?
F5 C22 C17 115.3(3) . . ?
C17 C22 C13 124.1(3) . . ?
F4 C17 C22 121.4(3) . . ?
F4 C17 C16 119.0(3) . . ?
C16 C17 C22 119.5(3) . . ?
F3 C16 C17 119.9(3) . . ?
F3 C16 C15 120.7(3) . . ?
C15 C16 C17 119.3(3) . . ?
F2 C15 C16 120.0(3) . . ?
F2 C15 C14 120.7(3) . . ?
C16 C15 C14 119.3(3) . . ?
F1 C14 C13 120.4(3) . . ?
F1 C14 C15 115.4(3) . . ?
C15 C14 C13 124.2(3) . . ?
N1 C1 C1 119.9(3) . 3_676 ?
N1 C1 C4 119.6(3) . 3_676 ?
C1 C1 C4 120.4(3) 3_676 3_676 ?
N1 C2 H2 118.0 . . ?
N1 C2 C3 124.0(3) . . ?
C3 C2 H2 118.0 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.1(3) . . ?
C4 C3 H3 119.4 . . ?
C1 C4 C5 123.0(3) 3_676 . ?
C3 C4 C1 115.6(3) . 3_676 ?
C3 C4 C5 121.4(3) . . ?
C10 C5 C4 119.3(3) . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 C10 120.4(3) . . ?
C5 C10 H10 120.5 . . ?
C9 C10 C5 119.0(4) . . ?
C9 C10 H10 120.5 . . ?
F11 C9 C10 118.2(4) . . ?
F11 C9 C8 119.6(4) . . ?
C10 C9 C8 122.1(4) . . ?
C9 C8 H8 121.1 . . ?
C7 C8 C9 117.8(4) . . ?
C7 C8 H8 121.1 . . ?
C8 C7 H7 118.7 . . ?
C8 C7 C6 122.6(3) . . ?
C6 C7 H7 118.7 . . ?
C5 C6 B1 122.3(3) . 3_676 ?
C5 C6 C7 118.0(3) . . ?
C7 C6 B1 119.7(3) . 3_676 ?
Cl1 C23 Cl2 107.1(3) . . ?
Cl1 C23 H23 107.4 . . ?
Cl2 C23 H23 107.4 . . ?
Cl3 C23 Cl1 118.6(4) . . ?
Cl3 C23 Cl2 108.4(3) . . ?
Cl3 C23 H23 107.4 . . ?
Cl4 C23 Cl5 104.1(5) . . ?
Cl6 C23 Cl4 114.1(6) . . ?
Cl6 C23 Cl5 105.7(5) . . ?
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
Cl1 C23 1.700(6) . ?
Cl2 C23 1.826(6) . ?
Cl3 C23 1.664(6) . ?
F6 C20 1.352(4) . ?
N1 B1 1.623(5) . ?
N1 C1 1.371(4) . ?
N1 C2 1.325(4) . ?
C21 B1 1.655(5) . ?
C21 C20 1.390(5) . ?
C21 C12 1.381(5) . ?
B1 C13 1.647(5) . ?
B1 C6 1.611(5) 3_676 ?
F7 C19 1.346(5) . ?
C20 C19 1.375(5) . ?
F8 C18 1.340(4) . ?
C19 C18 1.367(6) . ?
Cl4 C23 1.693(9) . ?
Cl5 C23 1.890(8) . ?
Cl6 C23 1.651(6) . ?
F9 C11 1.347(5) . ?
C18 C11 1.368(6) . ?
F10 C12 1.348(4) . ?
C11 C12 1.382(5) . ?
F5 C22 1.343(4) . ?
F4 C17 1.338(4) . ?
C13 C22 1.390(5) . ?
C13 C14 1.391(5) . ?
F3 C16 1.341(4) . ?
C22 C17 1.380(5) . ?
F2 C15 1.335(4) . ?
C17 C16 1.376(5) . ?
F1 C14 1.351(4) . ?
C16 C15 1.375(5) . ?
F11 C9 1.344(5) . ?
C15 C14 1.382(5) . ?
C1 C1 1.424(7) 3_676 ?
C1 C4 1.429(4) 3_676 ?
C2 H2 0.9300 . ?
C2 C3 1.373(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(5) . ?
C4 C5 1.477(5) . ?
C5 C10 1.408(5) . ?
C5 C6 1.391(5) . ?
C10 H10 0.9300 . ?
C10 C9 1.368(6) . ?
C9 C8 1.388(6) . ?
C8 H8 0.9300 . ?
C8 C7 1.375(5) . ?
C7 H7 0.9300 . ?
C7 C6 1.396(5) . ?
C23 H23 0.9800 . ?
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
F6 C20 C19 F7 -0.6(5) . . . . ?
F6 C20 C19 C18 178.0(3) . . . . ?
N1 B1 C13 C22 84.5(3) . . . . ?
N1 B1 C13 C14 -88.8(4) . . . . ?
N1 C2 C3 C4 2.1(6) . . . . ?
C21 B1 C13 C22 -157.3(3) . . . . ?
C21 B1 C13 C14 29.3(5) . . . . ?
C21 C20 C19 F7 -179.5(3) . . . . ?
C21 C20 C19 C18 -0.9(6) . . . . ?
B1 N1 C1 C1 175.2(3) . . . 3_676 ?
B1 N1 C1 C4 -5.4(4) . . . 3_676 ?
B1 N1 C2 C3 -176.0(3) . . . . ?
B1 C21 C20 F6 -5.6(5) . . . . ?
B1 C21 C20 C19 173.2(3) . . . . ?
B1 C21 C12 F10 5.0(5) . . . . ?
B1 C21 C12 C11 -173.4(3) . . . . ?
B1 C13 C22 F5 1.5(5) . . . . ?
B1 C13 C22 C17 -175.7(3) . . . . ?
B1 C13 C14 F1 -2.7(5) . . . . ?
B1 C13 C14 C15 175.1(3) . . . . ?
F7 C19 C18 F8 -0.5(5) . . . . ?
F7 C19 C18 C11 178.8(3) . . . . ?
C20 C21 B1 N1 154.4(3) . . . . ?
C20 C21 B1 C13 38.8(5) . . . . ?
C20 C21 B1 C6 -88.9(4) . . . 3_676 ?
C20 C21 C12 F10 176.9(3) . . . . ?
C20 C21 C12 C11 -1.6(5) . . . . ?
C20 C19 C18 F8 -179.1(3) . . . . ?
C20 C19 C18 C11 0.2(6) . . . . ?
F8 C18 C11 F9 -0.1(6) . . . . ?
F8 C18 C11 C12 178.9(3) . . . . ?
C19 C18 C11 F9 -179.4(3) . . . . ?
C19 C18 C11 C12 -0.3(6) . . . . ?
F9 C11 C12 C21 -179.8(3) . . . . ?
F9 C11 C12 F10 1.6(5) . . . . ?
C18 C11 C12 C21 1.1(6) . . . . ?
C18 C11 C12 F10 -177.4(3) . . . . ?
F5 C22 C17 F4 1.1(5) . . . . ?
F5 C22 C17 C16 -176.1(3) . . . . ?
C12 C21 B1 N1 -34.6(4) . . . . ?
C12 C21 B1 C13 -150.2(3) . . . . ?
C12 C21 B1 C6 82.1(4) . . . 3_676 ?
C12 C21 C20 F6 -177.3(3) . . . . ?
C12 C21 C20 C19 1.5(5) . . . . ?
F4 C17 C16 F3 -0.1(5) . . . . ?
F4 C17 C16 C15 -177.6(3) . . . . ?
C13 C22 C17 F4 178.4(3) . . . . ?
C13 C22 C17 C16 1.1(6) . . . . ?
F3 C16 C15 F2 1.0(6) . . . . ?
F3 C16 C15 C14 -177.4(3) . . . . ?
C22 C13 C14 F1 -176.5(3) . . . . ?
C22 C13 C14 C15 1.3(5) . . . . ?
C22 C17 C16 F3 177.2(3) . . . . ?
C22 C17 C16 C15 -0.3(6) . . . . ?
F2 C15 C14 C13 -179.0(4) . . . . ?
F2 C15 C14 F1 -1.1(5) . . . . ?
C17 C16 C15 F2 178.5(3) . . . . ?
C17 C16 C15 C14 0.1(6) . . . . ?
C16 C15 C14 C13 -0.6(6) . . . . ?
C16 C15 C14 F1 177.3(3) . . . . ?
F11 C9 C8 C7 178.6(4) . . . . ?
C14 C13 C22 F5 175.6(3) . . . . ?
C14 C13 C22 C17 -1.6(5) . . . . ?
C1 N1 B1 C21 120.8(3) . . . . ?
C1 N1 B1 C13 -115.2(3) . . . . ?
C1 N1 B1 C6 6.5(4) . . . 3_676 ?
C1 N1 C2 C3 2.3(5) . . . . ?
C1 C4 C5 C10 171.7(3) 3_676 . . . ?
C1 C4 C5 C6 -9.9(5) 3_676 . . . ?
C2 N1 B1 C21 -61.1(4) . . . . ?
C2 N1 B1 C13 62.9(3) . . . . ?
C2 N1 B1 C6 -175.4(3) . . . 3_676 ?
C2 N1 C1 C1 -2.8(5) . . . 3_676 ?
C2 N1 C1 C4 176.5(3) . . . 3_676 ?
C2 C3 C4 C1 -5.4(5) . . . 3_676 ?
C2 C3 C4 C5 175.6(3) . . . . ?
C3 C4 C5 C10 -9.3(5) . . . . ?
C3 C4 C5 C6 169.0(3) . . . . ?
C4 C5 C10 C9 175.8(4) . . . . ?
C4 C5 C6 B1 8.1(5) . . . 3_676 ?
C4 C5 C6 C7 -174.5(3) . . . . ?
C5 C10 C9 F11 -177.1(4) . . . . ?
C5 C10 C9 C8 -0.6(7) . . . . ?
C10 C5 C6 B1 -173.6(3) . . . 3_676 ?
C10 C5 C6 C7 3.9(5) . . . . ?
C10 C9 C8 C7 2.2(7) . . . . ?
C9 C8 C7 C6 -0.8(6) . . . . ?
C8 C7 C6 B1 175.3(3) . . . 3_676 ?
C8 C7 C6 C5 -2.2(5) . . . . ?
C6 B1 C13 C22 -33.9(4) 3_676 . . . ?
C6 B1 C13 C14 152.7(3) 3_676 . . . ?
C6 C5 C10 C9 -2.5(6) . . . . ?
