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_10a_15srv091 
_database_code_depnum_ccdc_archive	1551620     

_audit_creation_date              2015-03-31
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;

_chemical_name_common             ?
_chemical_name_systematic         
' 3,4,5-Trifluorophenylboroxine  benzylamine complex '
_chemical_formula_moiety          'C25 H15 B3 F9 N O3'
_chemical_formula_sum             'C25 H15 B3 F9 N O3'
_chemical_formula_weight          580.81
_chemical_melting_point           479(1)
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 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'
 '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'
 'F' 'F' 0.0171 0.0103 '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       'triclinic'
_space_group_IT_number            2
_space_group_name_H-M_alt         'P -1'
_space_group_name_Hall            '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                    10.3720(5)
_cell_length_b                    11.1795(5)
_cell_length_c                    12.3123(6)
_cell_angle_alpha                 106.5448(14)
_cell_angle_beta                  111.4917(14)
_cell_angle_gamma                 96.8493(15)
_cell_volume                      1232.74(10)
_cell_formula_units_Z             2
_cell_measurement_reflns_used     9217
_cell_measurement_temperature     120
_cell_measurement_theta_max       30.12
_cell_measurement_theta_min       2.54
_shelx_estimated_absorpt_T_max    0.971
_shelx_estimated_absorpt_T_min    0.953
_exptl_absorpt_coefficient_mu     0.146
_exptl_absorpt_correction_T_max   1.0000
_exptl_absorpt_correction_T_min   0.9701
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0750 before and 0.0378 after correction.
The Ratio of minimum to maximum transmission is 0.9701.
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     1.565
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_description        block
_exptl_crystal_F_000              584
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 0.00 0.00 -1.00 0.0990
 0.00 0.00 1.00 0.0850
 -2.00 2.00 1.00 0.0840
 0.00 1.00 -1.00 0.1000
 0.00 -1.00 1.00 0.0880
 1.00 1.00 -2.00 0.1080
 1.00 0.00 -1.00 0.1050
 -1.00 0.00 1.00 0.0920
 -2.00 1.00 0.00 0.0990
 2.00 -1.00 0.00 0.1180
 2.00 -1.00 -1.00 0.1000
 2.00 0.00 -1.00 0.1150
 -2.00 2.00 -1.00 0.0870
 0.00 -2.00 -1.00 0.1600
 1.00 0.00 -2.00 0.0970
 0.00 2.00 -1.00 0.1250

_exptl_crystal_size_max           0.332
_exptl_crystal_size_mid           0.224
_exptl_crystal_size_min           0.2
_exptl_special_details
;
 Data collected in shutterless mode. Full sphere of reciprocal 
space was nominally covered by 4 runs of narrow-frame ω-scans (scan 
width 0.5°, 10s exposure), every run at a different φ angle.
One run of φ-scans (scan width 1°, 1s exposure) was used for 
scaling overflowing intensities. Crystal to detector distance 3.49 cm.
;
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.0242
_diffrn_reflns_av_unetI/netI      0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_k_max        15
_diffrn_reflns_limit_k_min        -15
_diffrn_reflns_limit_l_max        17
_diffrn_reflns_limit_l_min        -17
_diffrn_reflns_number             27452
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full         30.000
_diffrn_reflns_theta_max          30.119
_diffrn_reflns_theta_min          2.180
_diffrn_ambient_temperature       120
_diffrn_detector_area_resol_mean  ?
_diffrn_detector_type             'Bruker PHOTON 100 CMOS'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device        '3-circle area detector diffractometer'
_diffrn_measurement_device_type   'Bruker D8 Venture'
_diffrn_measurement_method        'φ and ω scans'
_diffrn_radiation_monochromator   'focusing mirrors'
_diffrn_radiation_probe           X-ray
_diffrn_radiation_type            MoK\a
_diffrn_radiation_wavelength      0.71073
_diffrn_source                    'ImuS microsource'
_diffrn_standards_number          0
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_full     .
_reflns_Friedel_fraction_max      .
_reflns_number_gt                 6223
_reflns_number_total              7267
_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        'APEX2 v.2013.4_1 (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 2014/7 multi-CPU version (Sheldrick, 2008)'
_computing_structure_solution     'SHELXS 2013/1 (Sheldrick, 2008)'
_refine_diff_density_max          0.455
_refine_diff_density_min          -0.217
_refine_diff_density_rms          0.049
_refine_ls_extinction_coef        0.0054(13)
_refine_ls_extinction_expression  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_extinction_method      'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_ls_goodness_of_fit_ref    1.034
_refine_ls_hydrogen_treatment     mixed
_refine_ls_matrix_type            full
_refine_ls_number_parameters      379
_refine_ls_number_reflns          7267
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0432
_refine_ls_R_factor_gt            0.0358
_refine_ls_restrained_S_all       1.034
_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)+(0.0490P)²+0.4680P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.0954
_refine_ls_wR_factor_ref          0.1003
_refine_special_details
;
 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.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C8(H8), C12(H12), C14(H14), C18(H18), C21(H21), C22(H22),
 C23(H23), C24(H24), C25(H25)
;
_atom_sites_solution_hydrogens    geom
_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 0.05535(9) 0.30024(8) 0.74980(7) 0.03254(18) Uani 1 1 d . . . . .
 F2 F 0.09409(8) 0.55845(7) 0.82722(6) 0.02758(16) Uani 1 1 d . . . . .
 F3 F 0.18335(8) 0.69424(6) 0.70887(7) 0.02490(15) Uani 1 1 d . . . . .
 F4 F 0.13661(8) 0.67065(7) 0.07296(7) 0.02614(16) Uani 1 1 d . . . . .
 F5 F 0.37277(8) 0.71619(8) 0.02962(7) 0.03052(17) Uani 1 1 d . . . . .
 F6 F 0.59218(8) 0.61493(9) 0.12185(8) 0.03329(19) Uani 1 1 d . . . . .
 F7 F 0.82316(8) 0.06711(8) 0.36471(8) 0.03233(18) Uani 1 1 d . . . . .
 F8 F 0.88830(7) 0.02064(7) 0.57816(8) 0.02930(17) Uani 1 1 d . . . . .
 F9 F 0.73125(8) 0.07663(8) 0.71143(7) 0.03067(17) Uani 1 1 d . . . . .
 O1 O 0.22367(8) 0.38538(7) 0.34033(7) 0.01451(14) Uani 1 1 d . . . . .
 O2 O 0.44626(8) 0.34003(8) 0.35271(7) 0.01824(15) Uani 1 1 d . . . . .
 O3 O 0.31740(7) 0.23529(7) 0.43992(7) 0.01471(14) Uani 1 1 d . . . . .
 N N 0.06059(9) 0.18549(8) 0.30460(8) 0.01349(16) Uani 1 1 d . . . . .
 H1N H 0.0485(16) 0.1287(15) 0.3366(14) 0.023(4) Uiso 1 1 d . . . . .
 H2N H -0.0177(17) 0.2150(15) 0.2936(14) 0.027(4) Uiso 1 1 d . . . . .
 C1 C 0.16869(10) 0.37038(9) 0.52173(9) 0.01341(17) Uani 1 1 d . . . . .
 C2 C 0.12499(12) 0.30157(10) 0.58670(10) 0.01799(19) Uani 1 1 d . . . . .
 H2 H 0.1132 0.2109 0.5611 0.022 Uiso 1 1 calc R . . . .
 C3 C 0.09910(12) 0.36495(11) 0.68741(10) 0.0201(2) Uani 1 1 d . . . . .
 C4 C 0.11813(11) 0.49692(11) 0.72839(10) 0.0185(2) Uani 1 1 d . . . . .
 C5 C 0.16290(10) 0.56422(10) 0.66542(10) 0.01656(19) Uani 1 1 d . . . . .
 C6 C 0.18674(10) 0.50397(10) 0.56273(9) 0.01490(18) Uani 1 1 d . . . . .
 H6 H 0.2153 0.5529 0.5200 0.018 Uiso 1 1 calc R . . . .
 C7 C 0.35077(10) 0.49021(9) 0.23885(9) 0.01433(18) Uani 1 1 d . . . . .
 C8 C 0.23670(11) 0.54296(10) 0.18952(9) 0.01590(18) Uani 1 1 d . . . . .
 H8 H 0.1536 0.5267 0.2040 0.019 Uiso 1 1 calc R . . . .
 C9 C 0.24482(11) 0.61828(10) 0.12003(10) 0.01736(19) Uani 1 1 d . . . . .
 C10 C 0.36477(12) 0.64300(11) 0.09740(10) 0.0198(2) Uani 1 1 d . . . . .
 C11 C 0.47714(11) 0.59083(11) 0.14626(11) 0.0206(2) Uani 1 1 d . . . . .
 C12 C 0.47210(11) 0.51531(10) 0.21628(10) 0.01772(19) Uani 1 1 d . . . . .
 H12 H 0.5506 0.4804 0.2491 0.021 Uiso 1 1 calc R . . . .
 C13 C 0.55568(10) 0.18973(9) 0.45864(9) 0.01515(18) Uani 1 1 d . . . . .
 C14 C 0.63642(11) 0.15894(10) 0.39019(10) 0.0186(2) Uani 1 1 d . . . . .
 H14 H 0.6165 0.1784 0.3164 0.022 Uiso 1 1 calc R . . . .
 C15 C 0.74500(11) 0.10019(11) 0.43022(11) 0.0208(2) Uani 1 1 d . . . . .
 C16 C 0.77825(11) 0.07390(10) 0.53888(11) 0.0203(2) Uani 1 1 d . . . . .
 C17 C 0.69808(12) 0.10392(10) 0.60626(10) 0.0195(2) Uani 1 1 d . . . . .
 C18 C 0.58654(11) 0.15995(10) 0.56692(10) 0.01720(19) Uani 1 1 d . . . . .
 H18 H 0.5309 0.1783 0.6132 0.021 Uiso 1 1 calc R . . . .
 C19 C 0.05553(11) 0.11908(10) 0.17833(9) 0.0183(2) Uani 1 1 d . . . . .
 H19A H 0.1339 0.0748 0.1868 0.022 Uiso 1 1 calc R . . . .
 H19B H 0.0692 0.1835 0.1400 0.022 Uiso 1 1 calc R . . . .
 C20 C -0.08629(11) 0.02250(10) 0.09598(9) 0.01594(19) Uani 1 1 d . . . . .
 C21 C -0.10510(13) -0.10401(11) 0.09277(10) 0.0213(2) Uani 1 1 d . . . . .
 H21 H -0.0261 -0.1315 0.1384 0.026 Uiso 1 1 calc R . . . .
 C22 C -0.23903(14) -0.19022(12) 0.02304(11) 0.0276(2) Uani 1 1 d . . . . .
 H22 H -0.2516 -0.2764 0.0213 0.033 Uiso 1 1 calc R . . . .
 C23 C -0.35430(13) -0.15041(13) -0.04392(12) 0.0310(3) Uani 1 1 d . . . . .
 H23 H -0.4460 -0.2092 -0.0911 0.037 Uiso 1 1 calc R . . . .
 C24 C -0.33588(13) -0.02495(13) -0.04208(12) 0.0310(3) Uani 1 1 d . . . . .
 H24 H -0.4148 0.0021 -0.0884 0.037 Uiso 1 1 calc R . . . .
 C25 C -0.20198(12) 0.06130(11) 0.02748(11) 0.0233(2) Uani 1 1 d . . . . .
 H25 H -0.1895 0.1471 0.0282 0.028 Uiso 1 1 calc R . . . .
 B1 B 0.20218(11) 0.29962(10) 0.40495(10) 0.01291(19) Uani 1 1 d . . . . .
 B2 B 0.33838(12) 0.40152(10) 0.31451(10) 0.0143(2) Uani 1 1 d . . . . .
 B3 B 0.43215(12) 0.25759(11) 0.41550(10) 0.0144(2) Uani 1 1 d . . . . .


_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 C3 1.3464(12) . ?
 F2 C4 1.3425(12) . ?
 F3 C5 1.3580(12) . ?
 F4 C9 1.3460(12) . ?
 F5 C10 1.3401(12) . ?
 F6 C11 1.3486(12) . ?
 F7 C15 1.3509(13) . ?
 F8 C16 1.3464(11) . ?
 F9 C17 1.3461(12) . ?
 O1 B1 1.4544(12) . ?
 O1 B2 1.3446(13) . ?
 O2 B2 1.3885(13) . ?
 O2 B3 1.3874(13) . ?
 O3 B1 1.4612(12) . ?
 O3 B3 1.3428(13) . ?
 N C19 1.4982(13) . ?
 N B1 1.6239(14) . ?
 C1 C2 1.4036(14) . ?
 C1 C6 1.3983(13) . ?
 C1 B1 1.6117(14) . ?
 C2 C3 1.3786(15) . ?
 C3 C4 1.3798(16) . ?
 C4 C5 1.3768(15) . ?
 C5 C6 1.3774(14) . ?
 C7 C8 1.4000(13) . ?
 C7 C12 1.3986(14) . ?
 C7 B2 1.5655(14) . ?
 C8 C9 1.3764(14) . ?
 C9 C10 1.3848(15) . ?
 C10 C11 1.3815(15) . ?
 C11 C12 1.3769(14) . ?
 C13 C14 1.3968(14) . ?
 C13 C18 1.3986(14) . ?
 C13 B3 1.5690(14) . ?
 C14 C15 1.3772(14) . ?
 C15 C16 1.3803(16) . ?
 C16 C17 1.3805(16) . ?
 C17 C18 1.3785(14) . ?
 C19 C20 1.5041(14) . ?
 C20 C21 1.3917(15) . ?
 C20 C25 1.3893(15) . ?
 C21 C22 1.3897(16) . ?
 C22 C23 1.3859(19) . ?
 C23 C24 1.385(2) . ?
 C24 C25 1.3895(17) . ?

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
 B2 O1 B1 122.50(8) . . ?
 B3 O2 B2 118.78(8) . . ?
 B3 O3 B1 121.73(8) . . ?
 C19 N B1 117.43(8) . . ?
 C2 C1 B1 121.60(9) . . ?
 C6 C1 C2 118.38(9) . . ?
 C6 C1 B1 120.00(8) . . ?
 C3 C2 C1 120.33(10) . . ?
 F1 C3 C2 121.11(10) . . ?
 F1 C3 C4 117.68(10) . . ?
 C2 C3 C4 121.21(10) . . ?
 F2 C4 C3 121.04(10) . . ?
 F2 C4 C5 120.71(10) . . ?
 C5 C4 C3 118.24(9) . . ?
 F3 C5 C4 117.16(9) . . ?
 F3 C5 C6 120.63(9) . . ?
 C4 C5 C6 122.21(9) . . ?
 C5 C6 C1 119.60(9) . . ?
 C8 C7 B2 119.58(9) . . ?
 C12 C7 C8 118.98(9) . . ?
 C12 C7 B2 121.41(9) . . ?
 C9 C8 C7 120.11(9) . . ?
 F4 C9 C8 120.81(9) . . ?
 F4 C9 C10 118.22(9) . . ?
 C8 C9 C10 120.97(9) . . ?
 F5 C10 C9 121.04(10) . . ?
 F5 C10 C11 120.20(10) . . ?
 C11 C10 C9 118.76(9) . . ?
 F6 C11 C10 117.74(9) . . ?
 F6 C11 C12 120.71(10) . . ?
 C12 C11 C10 121.54(10) . . ?
 C11 C12 C7 119.64(9) . . ?
 C14 C13 C18 119.23(9) . . ?
 C14 C13 B3 120.66(9) . . ?
 C18 C13 B3 120.11(9) . . ?
 C15 C14 C13 119.69(10) . . ?
 F7 C15 C14 121.03(10) . . ?
 F7 C15 C16 117.78(10) . . ?
 C14 C15 C16 121.19(10) . . ?
 F8 C16 C15 119.91(10) . . ?
 F8 C16 C17 121.01(10) . . ?
 C15 C16 C17 119.07(9) . . ?
 F9 C17 C16 118.26(9) . . ?
 F9 C17 C18 120.70(10) . . ?
 C18 C17 C16 121.04(10) . . ?
 C17 C18 C13 119.74(10) . . ?
 N C19 C20 109.94(8) . . ?
 C21 C20 C19 120.63(10) . . ?
 C25 C20 C19 119.82(10) . . ?
 C25 C20 C21 119.46(10) . . ?
 C22 C21 C20 120.21(11) . . ?
 C23 C22 C21 120.00(11) . . ?
 C24 C23 C22 120.04(11) . . ?
 C23 C24 C25 120.02(12) . . ?
 C20 C25 C24 120.27(11) . . ?
 O1 B1 O3 113.59(8) . . ?
 O1 B1 N 105.84(8) . . ?
 O1 B1 C1 111.96(8) . . ?
 O3 B1 N 105.59(8) . . ?
 O3 B1 C1 112.07(8) . . ?
 C1 B1 N 107.18(7) . . ?
 O1 B2 O2 121.31(9) . . ?
 O1 B2 C7 119.71(9) . . ?
 O2 B2 C7 118.98(9) . . ?
 O2 B3 C13 118.00(9) . . ?
 O3 B3 O2 122.03(9) . . ?
 O3 B3 C13 119.97(9) . . ?

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
 N H1N F7 0.857(16) 2.530(15) 3.0790(11) 122.7(12) 1_455
 N H1N F8 0.857(16) 2.252(16) 3.0497(11) 154.9(14) 2_656
 N H2N F3 0.892(16) 2.092(16) 2.9779(11) 172.0(14) 2_566

_shelx_SHELXL_version_number      '2014/7'
_olex2_submission_special_instructions 'No special instructions were received'



#===END 

