data_global

_publ_contact_author               'Andrei S.Batsanov'
_publ_contact_author_email          a.s.batsanov@durham.ac.uk
_publ_contact_author_id_orcid       0000-0002-4912-0981

loop_
    _publ_author_name
    _publ_author_address
 'Arkhipenko, Sergey' 
; Centre for Sustainable Chemical Processes 
 Department of Chemistry, University of Durham
 South Road, Durham DH1 3LE, United Kingdom 
;
 'Batsanov, Andrei S.' 
; Department of Chemistry, University of Durham
 South Road, Durham DH1 3LE, United Kingdom 
;
 'Sabatini, Marco T.'  
; Department of Chemistry, University College London,   
 Gower Street, London WC1E 6BT, United Kingdom 
;
 'Karaluka, Valerija'  
; Department of Chemistry, University College London,   
 Gower Street, London WC1E 6BT, United Kingdom 
;
 'Sheppard, Tom D.' 
; Department of Chemistry, University College London,   
 Gower Street, London WC1E 6BT, United Kingdom 
;
 'Rzepa, Henry S.'  
; Department of Chemistry, Imperial College London  
 South Kensington Campus, London SW7 2AZ   
 United Kingdom 
;
 'Whiting, Andrew'  
; Centre for Sustainable Chemical Processes 
 Department of Chemistry, University of Durham
 South Road, Durham DH1 3LE, United Kingdom 
;
_journal_name_full                 'Chemical Science'
_journal_volume                    '?'
_journal_page_first                '?'
_journal_page_last                 '?'
_journal_year                      '2017'
_database_code_depnum_ccdc_journal  ? 

_publ_section_title
; Mechanistic insights into the boron-catalysed direct amidation reaction
;

_publ_section_references
; 
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122. 

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. 

Palatinus, L. & Chapuis, G. (2007). J. Appl. Cryst., 40, 786-790;

Palatinus, L. & van der Lee, A. (2008). J. Appl. Cryst. 41, 975-984;

Palatinus, L., Prathapa, S. J. & van Smaalen, S. (2012). J. Appl. Cryst. 45,
 575-580.

;

#======================================================================

data_5b_15srv006 
_database_code_depnum_ccdc_archive	1551617     

_audit_creation_date              2017-07-15
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.07.04 svn.r3439 for OlexSys, GUI svn.r5361)
;
_shelx_SHELXL_version_number      '2016/6'

_chemical_name_common             ?
_chemical_name_systematic         'Bis(3,4,5-trifluorophenyl)-borinic acid benzylaminobenzoat'
_chemical_formula_moiety          'C26 H18 B F6 N O2'
_chemical_formula_sum             'C26 H18 B F6 N O2'
_chemical_formula_weight          501.22
_chemical_melting_point           471.7(1.5)
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'
 'N' 'N' 0.0061 0.0033 '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'

_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.
;
_space_group_crystal_system       'monoclinic'
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 1 21/n 1'
_space_group_name_Hall            '-P 2yn'
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'

_cell_length_a                    10.1019(4)
_cell_length_b                    11.7656(5)
_cell_length_c                    19.5670(9)
_cell_angle_alpha                 90
_cell_angle_beta                  103.6902(15)
_cell_angle_gamma                 90
_cell_volume                      2259.56(17)
_cell_formula_units_Z             4
_cell_measurement_reflns_used     9970
_cell_measurement_temperature     120(2)
_cell_measurement_theta_max       27.47
_cell_measurement_theta_min       2.55
_shelx_estimated_absorpt_T_max    ?
_shelx_estimated_absorpt_T_min    ?
_exptl_absorpt_coefficient_mu     0.126
_exptl_absorpt_correction_T_max   1.0000
_exptl_absorpt_correction_T_min   0.9356
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0617 before and 0.0423 after correction.
The Ratio of minimum to maximum transmission is 0.9356.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details    ?
_exptl_crystal_colour             colourless
_exptl_crystal_colour_primary     colourless
_exptl_crystal_density_diffrn     1.473
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_description        rhombohedron
_exptl_crystal_F_000              1024
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 0.00 -1.00 1.00 0.0030
 0.00 1.00 -1.00 0.1190
 -1.00 -3.00 3.00 0.0230
 1.00 3.00 -3.00 0.1600
 0.00 1.00 1.00 0.1460
 -1.00 -3.00 1.00 0.0220
 0.00 -1.00 -3.00 0.0800
 -1.00 1.00 -3.00 0.0980
 1.00 2.00 2.00 0.1540
 1.00 -2.00 2.00 0.0230
 -2.00 3.00 1.00 0.1370
 2.00 -2.00 -1.00 0.0460
 -3.00 0.00 1.00 0.1120
 3.00 0.00 -1.00 0.1320
 1.00 -1.00 -2.00 0.0490

_exptl_crystal_size_max           0.299
_exptl_crystal_size_mid           0.273
_exptl_crystal_size_min           0.243
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.0276
_diffrn_reflns_av_unetI/netI      0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max        13
_diffrn_reflns_limit_h_min        -13
_diffrn_reflns_limit_k_max        15
_diffrn_reflns_limit_k_min        -14
_diffrn_reflns_limit_l_max        25
_diffrn_reflns_limit_l_min        -25
_diffrn_reflns_number             29313
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full         27.500
_diffrn_reflns_theta_max          27.505
_diffrn_reflns_theta_min          2.143
_diffrn_ambient_temperature       120.0
_diffrn_detector_area_resol_mean  10.4
_diffrn_detector_type             'Bruker PHOTON 100 CMOS'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type   'Bruker D8 Venture'
_diffrn_measurement_device        '3-circle area detector diffractometer'
_diffrn_radiation_monochromator   'focusing mirrors'
_diffrn_radiation_probe           X-ray
_diffrn_measurement_method        'φ and ω scans'
_diffrn_radiation_type            MoK\a
_diffrn_radiation_wavelength      0.71073
_diffrn_source                    'I\mS microsource'
_diffrn_standards_number          0
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_full     .
_reflns_Friedel_fraction_max      .
_reflns_number_gt                 4345
_reflns_number_total              5189
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression      'I > 2σ(I)'
_computing.bruker_data_scaling    'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement        'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection        'APEX2 v.2013.4_1 (Bruker, 2013)'
_computing_data_reduction         'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics     'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material   'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement   'ShelXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution     'ShelXS 2013/1 (Sheldrick, 2008)'
_refine_diff_density_max          0.311
_refine_diff_density_min          -0.220
_refine_diff_density_rms          0.043
_refine_ls_extinction_coef        .
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.017
_refine_ls_hydrogen_treatment     mixed
_refine_ls_matrix_type            full
_refine_ls_number_parameters      346
_refine_ls_number_reflns          5189
_refine_ls_number_restraints      74
_refine_ls_R_factor_all           0.0469
_refine_ls_R_factor_gt            0.0373
_refine_ls_restrained_S_all       1.012
_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)+(0.0440P)²+1.0370P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.0913
_refine_ls_wR_factor_ref          0.0976
_refine_special_details
;
 Phenyl substituent at C(1) shows flipping disorder, which was 
rationalised as two alternative positions for C(4), C(5), C(6),  
C(7) and their hydrogens, with occupancies refined to 0.655(8) 
and 0.345(8). 
Amino H atoms: refall, other H atoms: riding model (constr).
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C4A-C3 \\sim C4-C3
 with sigma of 0.02
 C5-C4 \\sim C5A-C4A
 with sigma of 0.02
 C7-C2 \\sim C7A-C2
 with sigma of 0.02
 C7-C6 \\sim C7A-C6A
 with sigma of 0.02
 C6-C5 \\sim C6A-C5A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C4) = Uanis(C4A)
Uanis(C5) = Uanis(C5A)
Uanis(C6) = Uanis(C6A)
Uanis(C7) = Uanis(C7A)
4. Rigid body (RIGU) restrains
 C2, C3, C4, C5, C6, C7, C4A, C5A, C6A, C7A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7A)=1-
 FVAR(1)
 Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=FVAR(1)
 Fixed Sof: H3B(0.6) H3A(0.4)
6.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3B), C3(H3A), C9(H9), C13(H13), C15(H15), C19(H19), C22(H22), C23(H23),
 C24(H24), C25(H25), C26(H26), C4(H4), C5(H5), C6(H6), C7(H7), C4A(H4A),
 C5A(H5A), C6A(H6A), C7A(H7A)
;
_atom_sites_solution_hydrogens    mixed
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
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
 F1 F 0.61098(11) 0.52102(8) 0.12885(5) 0.0446(2) Uani 1 1 d . . . . .
 F2 F 0.77321(9) 0.34069(8) 0.12051(4) 0.0366(2) Uani 1 1 d . . . . .
 F3 F 0.81047(8) 0.17785(7) 0.21906(4) 0.0333(2) Uani 1 1 d . . . . .
 F4 F 0.13296(8) 0.65335(8) 0.30983(5) 0.0388(2) Uani 1 1 d . . . . .
 F5 F -0.03428(8) 0.47521(9) 0.26732(5) 0.0444(2) Uani 1 1 d . . . . .
 F6 F 0.07096(10) 0.26332(9) 0.26884(5) 0.0495(3) Uani 1 1 d . . . . .
 O1 O 0.57651(9) 0.29427(7) 0.40671(4) 0.02166(19) Uani 1 1 d . . . . .
 O2 O 0.50199(10) 0.36816(8) 0.49618(5) 0.0297(2) Uani 1 1 d . . . . .
 N1 N 0.62540(10) 0.50364(9) 0.40316(6) 0.0197(2) Uani 1 1 d . . . . .
 H1A H 0.6238(15) 0.5628(14) 0.3731(8) 0.026(4) Uiso 1 1 d . . . . .
 H1B H 0.5813(17) 0.5320(14) 0.4361(9) 0.032(4) Uiso 1 1 d . . . . .
 C1 C 0.55280(13) 0.29004(11) 0.47039(6) 0.0214(3) Uani 1 1 d . . . . .
 C2 C 0.59971(13) 0.18264(11) 0.50843(6) 0.0227(3) Uani 1 1 d D U . . .
 C3 C 0.66770(15) 0.09986(13) 0.48016(7) 0.0319(3) Uani 1 1 d D U . . .
 H3B H 0.669117 0.104817 0.431880 0.038 Uiso 0.6 1 calc R . P A 2
 H3A H 0.686686 0.110970 0.435344 0.038 Uiso 0.4 1 calc R . P B 1
 C8 C 0.60188(12) 0.37505(10) 0.29205(6) 0.0197(2) Uani 1 1 d . . . . .
 C9 C 0.57515(14) 0.45415(11) 0.23719(7) 0.0241(3) Uani 1 1 d . . . . .
 H9 H 0.516480 0.516615 0.238972 0.029 Uiso 1 1 calc R . . . .
 C10 C 0.63313(14) 0.44232(12) 0.18058(7) 0.0273(3) Uani 1 1 d . . . . .
 C11 C 0.71445(13) 0.35090(12) 0.17512(7) 0.0254(3) Uani 1 1 d . . . . .
 C12 C 0.73502(12) 0.26996(11) 0.22693(7) 0.0230(3) Uani 1 1 d . . . . .
 C13 C 0.68254(12) 0.28116(11) 0.28549(6) 0.0217(3) Uani 1 1 d . . . . .
 H13 H 0.701216 0.225021 0.321382 0.026 Uiso 1 1 calc R . . . .
 C14 C 0.38210(13) 0.42380(11) 0.33925(6) 0.0213(3) Uani 1 1 d . . . . .
 C15 C 0.32558(13) 0.53206(12) 0.33729(7) 0.0239(3) Uani 1 1 d . . . . .
 H15 H 0.382890 0.595546 0.352879 0.029 Uiso 1 1 calc R . . . .
 C16 C 0.18678(14) 0.54798(12) 0.31287(7) 0.0273(3) Uani 1 1 d . . . . .
 C17 C 0.10057(13) 0.45802(14) 0.29085(7) 0.0301(3) Uani 1 1 d . . . . .
 C18 C 0.15585(14) 0.35121(14) 0.29222(7) 0.0316(3) Uani 1 1 d . . . . .
 C19 C 0.29368(14) 0.33291(12) 0.31551(7) 0.0270(3) Uani 1 1 d . . . . .
 H19 H 0.329107 0.258123 0.315490 0.032 Uiso 1 1 calc R . . . .
 C20 C 0.77200(13) 0.47863(11) 0.43760(7) 0.0260(3) Uani 1 1 d . . . . .
 H20A H 0.775860 0.427444 0.478179 0.031 Uiso 1 1 calc R . . . .
 H20B H 0.814030 0.438379 0.403626 0.031 Uiso 1 1 calc R . . . .
 C21 C 0.85307(12) 0.58405(11) 0.46259(6) 0.0218(3) Uani 1 1 d . . . . .
 C22 C 0.94046(13) 0.62906(12) 0.42440(7) 0.0244(3) Uani 1 1 d . . . . .
 H22 H 0.948087 0.593233 0.381993 0.029 Uiso 1 1 calc R . . . .
 C23 C 1.01669(13) 0.72563(12) 0.44745(7) 0.0280(3) Uani 1 1 d . . . . .
 H23 H 1.076387 0.755493 0.421005 0.034 Uiso 1 1 calc R . . . .
 C24 C 1.00559(14) 0.77844(12) 0.50909(7) 0.0296(3) Uani 1 1 d . . . . .
 H24 H 1.056954 0.845047 0.524838 0.036 Uiso 1 1 calc R . . . .
 C25 C 0.91934(15) 0.73378(12) 0.54769(7) 0.0304(3) Uani 1 1 d . . . . .
 H25 H 0.912169 0.769641 0.590164 0.037 Uiso 1 1 calc R . . . .
 C26 C 0.84351(14) 0.63727(12) 0.52479(7) 0.0264(3) Uani 1 1 d . . . . .
 H26 H 0.784653 0.607180 0.551635 0.032 Uiso 1 1 calc R . . . .
 B1 B 0.54306(14) 0.39655(12) 0.36095(7) 0.0199(3) Uani 1 1 d . . . . .
 C4 C 0.7084(8) 0.0000(8) 0.5175(5) 0.0336(13) Uani 0.655(8) 1 d D U P C 1
 H4 H 0.751866 -0.059000 0.497823 0.040 Uiso 0.655(8) 1 calc R . P C 1
 C5 C 0.6844(6) -0.0114(7) 0.5834(4) 0.0382(12) Uani 0.655(8) 1 d D U P C 1
 H5 H 0.721813 -0.074505 0.611757 0.046 Uiso 0.655(8) 1 calc R . P C 1
 C6 C 0.6065(6) 0.0676(3) 0.60933(18) 0.0412(9) Uani 0.655(8) 1 d D U P C 1
 H6 H 0.584042 0.054495 0.653158 0.049 Uiso 0.655(8) 1 calc R . P C 1
 C7 C 0.5614(5) 0.1654(3) 0.5716(2) 0.0295(8) Uani 0.655(8) 1 d D U P C 1
 H7 H 0.506016 0.219069 0.588151 0.035 Uiso 0.655(8) 1 calc R . P C 1
 C4A C 0.7339(19) 0.0099(15) 0.5195(10) 0.0336(13) Uani 0.345(8) 1 d D U P C 2
 H4A H 0.788790 -0.039227 0.499286 0.040 Uiso 0.345(8) 1 calc R . P C 2
 C5A C 0.7225(13) -0.0101(14) 0.5865(8) 0.0382(12) Uani 0.345(8) 1 d D U P C 2
 H5A H 0.751679 -0.079848 0.609626 0.046 Uiso 0.345(8) 1 calc R . P C 2
 C6A C 0.6680(9) 0.0733(7) 0.6185(4) 0.0412(9) Uani 0.345(8) 1 d D U P C 2
 H6A H 0.669228 0.066889 0.667055 0.049 Uiso 0.345(8) 1 calc R . P C 2
 C7A C 0.6105(8) 0.1677(8) 0.5812(4) 0.0295(8) Uani 0.345(8) 1 d D U P C 2
 H7A H 0.576230 0.226043 0.605886 0.035 Uiso 0.345(8) 1 calc R . P C 2


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
 F1 C10 1.3508(15) . ?
 F2 C11 1.3450(14) . ?
 F3 C12 1.3546(15) . ?
 F4 C16 1.3493(16) . ?
 F5 C17 1.3460(15) . ?
 F6 C18 1.3521(16) . ?
 O1 C1 1.3243(14) . ?
 O1 B1 1.4902(16) . ?
 O2 C1 1.2189(16) . ?
 N1 C20 1.5039(16) . ?
 N1 B1 1.6238(17) . ?
 C1 C2 1.4861(18) . ?
 C2 C3 1.3806(19) . ?
 C2 C7 1.394(4) . ?
 C2 C7A 1.414(8) . ?
 C3 C4 1.394(7) . ?
 C3 C4A 1.384(13) . ?
 C8 C9 1.3979(17) . ?
 C8 C13 1.3966(17) . ?
 C8 B1 1.6167(18) . ?
 C9 C10 1.3771(18) . ?
 C10 C11 1.373(2) . ?
 C11 C12 1.3704(19) . ?
 C12 C13 1.3779(17) . ?
 C14 C15 1.3928(19) . ?
 C14 C19 1.4002(18) . ?
 C14 B1 1.6125(18) . ?
 C15 C16 1.3828(18) . ?
 C16 C17 1.374(2) . ?
 C17 C18 1.373(2) . ?
 C18 C19 1.376(2) . ?
 C20 C21 1.5029(18) . ?
 C21 C22 1.3894(18) . ?
 C21 C26 1.3921(18) . ?
 C22 C23 1.3868(19) . ?
 C23 C24 1.385(2) . ?
 C24 C25 1.385(2) . ?
 C25 C26 1.384(2) . ?
 C4 C5 1.373(7) . ?
 C5 C6 1.390(6) . ?
 C6 C7 1.385(5) . ?
 C4A C5A 1.362(13) . ?
 C5A C6A 1.350(12) . ?
 C6A C7A 1.380(9) . ?

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 O1 B1 122.00(10) . . ?
 C20 N1 B1 114.06(10) . . ?
 O1 C1 C2 113.33(11) . . ?
 O2 C1 O1 123.29(12) . . ?
 O2 C1 C2 123.33(11) . . ?
 C3 C2 C1 121.94(11) . . ?
 C3 C2 C7 121.4(2) . . ?
 C3 C2 C7A 112.9(4) . . ?
 C7 C2 C1 116.4(2) . . ?
 C7A C2 C1 123.3(4) . . ?
 C2 C3 C4 119.9(5) . . ?
 C2 C3 C4A 122.5(9) . . ?
 C9 C8 B1 119.60(11) . . ?
 C13 C8 C9 117.83(11) . . ?
 C13 C8 B1 122.55(11) . . ?
 C10 C9 C8 120.59(12) . . ?
 F1 C10 C9 120.45(13) . . ?
 F1 C10 C11 118.35(12) . . ?
 C11 C10 C9 121.19(12) . . ?
 F2 C11 C10 121.10(12) . . ?
 F2 C11 C12 120.50(12) . . ?
 C12 C11 C10 118.41(11) . . ?
 F3 C12 C11 117.57(11) . . ?
 F3 C12 C13 120.57(12) . . ?
 C11 C12 C13 121.86(12) . . ?
 C12 C13 C8 119.99(12) . . ?
 C15 C14 C19 117.65(12) . . ?
 C15 C14 B1 124.78(11) . . ?
 C19 C14 B1 117.38(12) . . ?
 C16 C15 C14 120.59(13) . . ?
 F4 C16 C15 120.31(13) . . ?
 F4 C16 C17 118.37(12) . . ?
 C17 C16 C15 121.32(13) . . ?
 F5 C17 C16 120.45(14) . . ?
 F5 C17 C18 121.21(13) . . ?
 C18 C17 C16 118.32(12) . . ?
 F6 C18 C17 118.10(13) . . ?
 F6 C18 C19 120.24(14) . . ?
 C17 C18 C19 121.66(13) . . ?
 C18 C19 C14 120.44(13) . . ?
 C21 C20 N1 112.79(10) . . ?
 C22 C21 C20 120.41(12) . . ?
 C22 C21 C26 118.89(12) . . ?
 C26 C21 C20 120.69(12) . . ?
 C23 C22 C21 120.80(12) . . ?
 C24 C23 C22 119.85(13) . . ?
 C25 C24 C23 119.73(13) . . ?
 C26 C25 C24 120.43(13) . . ?
 C25 C26 C21 120.30(13) . . ?
 O1 B1 N1 107.76(9) . . ?
 O1 B1 C8 107.39(10) . . ?
 O1 B1 C14 112.94(10) . . ?
 C8 B1 N1 107.49(10) . . ?
 C14 B1 N1 110.05(10) . . ?
 C14 B1 C8 110.99(10) . . ?
 C5 C4 C3 118.6(9) . . ?
 C4 C5 C6 121.2(8) . . ?
 C7 C6 C5 120.3(5) . . ?
 C6 C7 C2 117.9(3) . . ?
 C5A C4A C3 121.8(17) . . ?
 C6A C5A C4A 117.2(17) . . ?
 C5A C6A C7A 120.4(10) . . ?
 C6A C7A C2 123.7(7) . . ?

loop_
  _geom_hbond_atom_site_label_D
  _geom_hbond_atom_site_label_H
  _geom_hbond_atom_site_label_A
  _geom_hbond_distance_DH
  _geom_hbond_distance_HA
  _geom_hbond_distance_DA
  _geom_hbond_angle_DHA
  _geom_hbond_site_symmetry_A
 N1 H1B O2 0.928(17) 2.091(18) 3.0016(14) 166.8(15) 3_666
 C23 H23 F4 0.95 2.66 3.2941(17) 124.4 1_655

_olex2_submission_special_instructions 'No special instructions were received'

#===END

