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_5c_15srv050
_database_code_depnum_ccdc_archive	1551618     

_audit_creation_date              2015-02-24
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;

_chemical_name_common             ?
_chemical_name_systematic
;
 Bis-(phenyl)borinic acid benzylaminobenzoate  
;
_chemical_formula_moiety          'C H2 Cl2, C26 H24 B N O2'
_chemical_formula_sum             'C27 H26 B Cl2 N O2'
_chemical_formula_weight          478.20
_chemical_melting_point           380.7(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'
 'Cl' 'Cl' 0.1484 0.1585 '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'

_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_id
  _space_group_symop_operation_xyz
 1 'x, y, z'
 2 '-x+1/2, y+1/2, -z+1/2'
 3 '-x, -y, -z'
 4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                    14.1158(3)
_cell_length_b                    8.9604(2)
_cell_length_c                    18.8756(4)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.0788(17)
_cell_angle_gamma                 90.00
_cell_volume                      2387.44(9)
_cell_formula_units_Z             4
_cell_measurement_reflns_used     9957
_cell_measurement_temperature     120.0
_cell_measurement_theta_max       30.16
_cell_measurement_theta_min       2.52
_exptl_absorpt_coefficient_mu     0.297
_exptl_absorpt_correction_T_max   1.0000
_exptl_absorpt_correction_T_min   0.9141
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1203 before and 0.0541 after correction.
The Ratio of minimum to maximum transmission is 0.9141.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour             'clear colourless'
_exptl_crystal_colour_lustre      clear
_exptl_crystal_colour_primary     colourless
_exptl_crystal_density_diffrn     1.330
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_description        needle
_exptl_crystal_F_000              1000
_exptl_crystal_size_max           0.32
_exptl_crystal_size_mid           0.11
_exptl_crystal_size_min           0.1
_exptl_special_details
;
 ? 
;
_diffrn_reflns_av_R_equivalents   0.0689
_diffrn_reflns_av_unetI/netI      0.0656
_diffrn_reflns_limit_h_max        19
_diffrn_reflns_limit_h_min        -19
_diffrn_reflns_limit_k_max        12
_diffrn_reflns_limit_k_min        -12
_diffrn_reflns_limit_l_max        25
_diffrn_reflns_limit_l_min        -24
_diffrn_reflns_number             35929
_diffrn_reflns_theta_full         29.00
_diffrn_reflns_theta_max          29.00
_diffrn_reflns_theta_min          2.52
_diffrn_ambient_temperature       120.0
_diffrn_detector                  'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean  ?
_diffrn_detector_type             'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device        'Bruker D8 Venture'
_diffrn_measurement_device_type   D8Venture
_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_decay_%         ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_number          0
_reflns_number_gt                 4421
_reflns_number_total              6345
_reflns_threshold_expression      >2sigma(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   'XL (Sheldrick, 2008)'
_computing_structure_solution     'XS (Sheldrick, 2008)'
_refine_diff_density_max          0.351
_refine_diff_density_min          -0.387
_refine_diff_density_rms          0.061
_refine_ls_extinction_coef        ?
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.015
_refine_ls_hydrogen_treatment     refall
_refine_ls_matrix_type            full
_refine_ls_number_parameters      402
_refine_ls_number_reflns          6345
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0883
_refine_ls_R_factor_gt            0.0488
_refine_ls_restrained_S_all       1.015
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0400P)²+1.3200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.0972
_refine_ls_wR_factor_ref          0.1105
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description
;
;
_atom_sites_solution_hydrogens    difmap
_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_calc_flag
  _atom_site_disorder_assembly
  _atom_site_disorder_group
  _atom_site_refinement_flags_posn
 Cl1 Cl 0.66909(4) 0.30124(7) 0.24053(3) 0.03273(14) Uani 1 d . . .
 Cl2 Cl 0.72713(4) 0.51359(6) 0.13138(3) 0.03576(15) Uani 1 d . . .
 C1S C 0.63097(15) 0.4344(3) 0.17770(13) 0.0300(5) Uani 1 d . . .
 H1SA H 0.5903(16) 0.377(3) 0.1450(12) 0.033(6) Uiso 1 d . . .
 H1SB H 0.6013(17) 0.514(3) 0.2022(13) 0.042(7) Uiso 1 d . . .
 O1 O 0.32007(8) 0.67943(13) 0.10343(6) 0.0125(3) Uani 1 d . . .
 O2 O 0.24982(8) 0.84930(13) 0.17254(6) 0.0156(3) Uani 1 d . . .
 N1 N 0.24625(10) 0.54138(18) 0.20547(8) 0.0127(3) Uani 1 d . . .
 C1 C 0.16802(12) 0.4575(2) 0.16815(10) 0.0162(4) Uani 1 d . . .
 C2 C 0.11225(12) 0.5544(2) 0.11841(9) 0.0153(4) Uani 1 d . . .
 C3 C 0.13372(13) 0.5599(2) 0.04652(10) 0.0205(4) Uani 1 d . . .
 C4 C 0.08373(14) 0.6521(3) 0.00160(11) 0.0274(5) Uani 1 d . . .
 C5 C 0.01213(14) 0.7412(3) 0.02764(11) 0.0291(5) Uani 1 d . . .
 C6 C -0.01075(14) 0.7358(2) 0.09855(11) 0.0262(5) Uani 1 d . . .
 C7 C 0.03867(13) 0.6419(2) 0.14360(10) 0.0196(4) Uani 1 d . . .
 C8 C 0.27920(11) 0.80850(19) 0.11436(9) 0.0119(3) Uani 1 d . . .
 C9 C 0.26956(11) 0.90224(19) 0.04982(9) 0.0126(3) Uani 1 d . . .
 C10 C 0.29690(13) 0.8492(2) -0.01619(10) 0.0196(4) Uani 1 d . . .
 C11 C 0.28767(15) 0.9387(2) -0.07553(11) 0.0263(5) Uani 1 d . . .
 C12 C 0.25238(14) 1.0815(2) -0.06926(11) 0.0241(4) Uani 1 d . . .
 C13 C 0.22500(14) 1.1354(2) -0.00385(11) 0.0221(4) Uani 1 d . . .
 C14 C 0.23299(13) 1.0461(2) 0.05569(10) 0.0174(4) Uani 1 d . . .
 C15 C 0.38199(11) 0.42073(19) 0.12910(9) 0.0120(3) Uani 1 d . . .
 C16 C 0.39709(12) 0.2950(2) 0.17180(10) 0.0156(4) Uani 1 d . . .
 C17 C 0.43663(13) 0.1647(2) 0.14588(10) 0.0187(4) Uani 1 d . . .
 C18 C 0.46383(13) 0.1566(2) 0.07560(11) 0.0213(4) Uani 1 d . . .
 C19 C 0.45023(14) 0.2785(2) 0.03204(11) 0.0225(4) Uani 1 d . . .
 C20 C 0.40935(13) 0.4083(2) 0.05829(9) 0.0168(4) Uani 1 d . . .
 C21 C 0.42107(11) 0.64568(19) 0.21580(9) 0.0126(3) Uani 1 d . . .
 C22 C 0.43871(13) 0.5906(2) 0.28402(9) 0.0157(4) Uani 1 d . . .
 C23 C 0.51265(13) 0.6446(2) 0.32557(10) 0.0208(4) Uani 1 d . . .
 C24 C 0.57161(13) 0.7548(2) 0.29995(10) 0.0227(4) Uani 1 d . . .
 C25 C 0.55618(13) 0.8120(2) 0.23256(10) 0.0198(4) Uani 1 d . . .
 C26 C 0.48228(12) 0.7576(2) 0.19156(10) 0.0153(4) Uani 1 d . . .
 B1 B 0.34338(13) 0.5738(2) 0.16289(10) 0.0116(4) Uani 1 d . . .
 H1A H 0.2241(14) 0.630(2) 0.2178(10) 0.017(5) Uiso 1 d . . .
 H1B H 0.2586(15) 0.490(2) 0.2446(12) 0.027(6) Uiso 1 d . . .
 H1C H 0.1278(13) 0.417(2) 0.2051(10) 0.012(5) Uiso 1 d . . .
 H1D H 0.1975(13) 0.376(2) 0.1425(10) 0.015(5) Uiso 1 d . . .
 H3 H 0.1845(15) 0.500(2) 0.0285(11) 0.027(6) Uiso 1 d . . .
 H4 H 0.0999(14) 0.654(2) -0.0473(12) 0.026(6) Uiso 1 d . . .
 H5 H -0.0212(15) 0.804(3) -0.0033(12) 0.030(6) Uiso 1 d . . .
 H6 H -0.0604(17) 0.795(3) 0.1148(12) 0.040(7) Uiso 1 d . . .
 H7 H 0.0216(14) 0.638(2) 0.1921(11) 0.022(5) Uiso 1 d . . .
 H10 H 0.3204(13) 0.753(2) -0.0195(10) 0.014(5) Uiso 1 d . . .
 H11 H 0.3034(16) 0.901(3) -0.1212(13) 0.039(7) Uiso 1 d . . .
 H12 H 0.2484(15) 1.143(3) -0.1110(12) 0.034(6) Uiso 1 d . . .
 H13 H 0.2016(14) 1.238(3) -0.0002(11) 0.025(6) Uiso 1 d . . .
 H14 H 0.2127(14) 1.082(2) 0.1003(11) 0.022(5) Uiso 1 d . . .
 H16 H 0.3808(14) 0.299(2) 0.2208(11) 0.018(5) Uiso 1 d . . .
 H17 H 0.4445(14) 0.079(2) 0.1763(11) 0.021(5) Uiso 1 d . . .
 H18 H 0.4918(15) 0.067(3) 0.0571(11) 0.030(6) Uiso 1 d . . .
 H19 H 0.4696(15) 0.277(2) -0.0163(12) 0.027(6) Uiso 1 d . . .
 H20 H 0.4023(13) 0.495(2) 0.0284(10) 0.013(5) Uiso 1 d . . .
 H22 H 0.4002(14) 0.512(2) 0.3025(11) 0.021(5) Uiso 1 d . . .
 H23 H 0.5228(15) 0.605(3) 0.3722(12) 0.031(6) Uiso 1 d . . .
 H24 H 0.6218(15) 0.793(2) 0.3284(11) 0.026(6) Uiso 1 d . . .
 H25 H 0.5968(14) 0.889(2) 0.2149(10) 0.021(5) Uiso 1 d . . .
 H26 H 0.4731(13) 0.797(2) 0.1466(10) 0.014(5) Uiso 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
 Cl1 C1S 1.766(2) . ?
 Cl2 C1S 1.765(2) . ?
 C1S H1SA 0.99(2) . ?
 C1S H1SB 0.95(3) . ?
 O1 C8 1.309(2) . ?
 O1 B1 1.504(2) . ?
 O2 C8 1.230(2) . ?
 N1 C1 1.509(2) . ?
 N1 B1 1.617(2) . ?
 N1 H1A 0.89(2) . ?
 N1 H1B 0.89(2) . ?
 C1 C2 1.501(3) . ?
 C1 H1C 0.971(19) . ?
 C1 H1D 0.97(2) . ?
 C2 C3 1.392(3) . ?
 C2 C7 1.386(3) . ?
 C3 C4 1.378(3) . ?
 C3 H3 0.96(2) . ?
 C4 C5 1.379(3) . ?
 C4 H4 0.95(2) . ?
 C5 C6 1.378(3) . ?
 C5 H5 0.94(2) . ?
 C6 C7 1.384(3) . ?
 C6 H6 0.93(2) . ?
 C7 H7 0.95(2) . ?
 C8 C9 1.486(2) . ?
 C9 C10 1.389(2) . ?
 C9 C14 1.393(2) . ?
 C10 C11 1.384(3) . ?
 C10 H10 0.93(2) . ?
 C11 C12 1.378(3) . ?
 C11 H11 0.95(2) . ?
 C12 C13 1.381(3) . ?
 C12 H12 0.97(2) . ?
 C13 C14 1.384(3) . ?
 C13 H13 0.98(2) . ?
 C14 H14 0.95(2) . ?
 C15 C16 1.402(2) . ?
 C15 C20 1.396(2) . ?
 C15 B1 1.608(3) . ?
 C16 C17 1.384(3) . ?
 C16 H16 0.95(2) . ?
 C17 C18 1.383(3) . ?
 C17 H17 0.97(2) . ?
 C18 C19 1.381(3) . ?
 C18 H18 0.96(2) . ?
 C19 C20 1.390(3) . ?
 C19 H19 0.95(2) . ?
 C20 H20 0.966(19) . ?
 C21 C22 1.401(2) . ?
 C21 C26 1.401(2) . ?
 C21 B1 1.616(3) . ?
 C22 C23 1.392(3) . ?
 C22 H22 0.96(2) . ?
 C23 C24 1.379(3) . ?
 C23 H23 0.96(2) . ?
 C24 C25 1.389(3) . ?
 C24 H24 0.95(2) . ?
 C25 C26 1.387(3) . ?
 C25 H25 0.96(2) . ?
 C26 H26 0.929(19) . ?

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
 Cl1 C1S H1SA 104.2(13) . . ?
 Cl1 C1S H1SB 108.3(15) . . ?
 Cl2 C1S Cl1 111.76(12) . . ?
 Cl2 C1S H1SA 110.2(13) . . ?
 Cl2 C1S H1SB 106.4(15) . . ?
 H1SA C1S H1SB 116(2) . . ?
 C8 O1 B1 122.30(13) . . ?
 C1 N1 B1 118.55(14) . . ?
 C1 N1 H1A 108.2(13) . . ?
 C1 N1 H1B 106.0(14) . . ?
 B1 N1 H1A 105.6(13) . . ?
 B1 N1 H1B 109.9(14) . . ?
 H1A N1 H1B 108.3(19) . . ?
 N1 C1 H1C 106.2(11) . . ?
 N1 C1 H1D 107.0(11) . . ?
 C2 C1 N1 112.74(15) . . ?
 C2 C1 H1C 111.0(11) . . ?
 C2 C1 H1D 110.4(11) . . ?
 H1C C1 H1D 109.3(16) . . ?
 C3 C2 C1 121.02(17) . . ?
 C7 C2 C1 120.35(17) . . ?
 C7 C2 C3 118.63(17) . . ?
 C2 C3 H3 119.4(13) . . ?
 C4 C3 C2 120.60(19) . . ?
 C4 C3 H3 119.9(13) . . ?
 C3 C4 C5 120.18(19) . . ?
 C3 C4 H4 118.9(13) . . ?
 C5 C4 H4 120.9(13) . . ?
 C4 C5 H5 119.5(14) . . ?
 C6 C5 C4 119.9(2) . . ?
 C6 C5 H5 120.5(14) . . ?
 C5 C6 C7 119.9(2) . . ?
 C5 C6 H6 118.5(15) . . ?
 C7 C6 H6 121.6(15) . . ?
 C2 C7 H7 120.3(12) . . ?
 C6 C7 C2 120.70(18) . . ?
 C6 C7 H7 119.0(12) . . ?
 O1 C8 C9 114.21(14) . . ?
 O2 C8 O1 123.55(15) . . ?
 O2 C8 C9 122.23(15) . . ?
 C10 C9 C8 121.14(16) . . ?
 C10 C9 C14 119.43(16) . . ?
 C14 C9 C8 119.43(15) . . ?
 C9 C10 H10 118.6(12) . . ?
 C11 C10 C9 120.14(18) . . ?
 C11 C10 H10 121.3(12) . . ?
 C10 C11 H11 120.2(15) . . ?
 C12 C11 C10 120.15(19) . . ?
 C12 C11 H11 119.6(14) . . ?
 C11 C12 C13 120.18(18) . . ?
 C11 C12 H12 119.0(14) . . ?
 C13 C12 H12 120.8(14) . . ?
 C12 C13 C14 120.08(18) . . ?
 C12 C13 H13 119.0(12) . . ?
 C14 C13 H13 120.9(12) . . ?
 C9 C14 H14 119.8(13) . . ?
 C13 C14 C9 120.01(17) . . ?
 C13 C14 H14 120.2(13) . . ?
 C16 C15 B1 120.60(15) . . ?
 C20 C15 C16 116.38(16) . . ?
 C20 C15 B1 122.83(16) . . ?
 C15 C16 H16 119.5(12) . . ?
 C17 C16 C15 122.41(17) . . ?
 C17 C16 H16 118.1(12) . . ?
 C16 C17 H17 120.5(12) . . ?
 C18 C17 C16 119.74(18) . . ?
 C18 C17 H17 119.7(12) . . ?
 C17 C18 H18 120.6(13) . . ?
 C19 C18 C17 119.40(18) . . ?
 C19 C18 H18 120.0(13) . . ?
 C18 C19 C20 120.48(18) . . ?
 C18 C19 H19 121.0(13) . . ?
 C20 C19 H19 118.5(13) . . ?
 C15 C20 H20 117.8(11) . . ?
 C19 C20 C15 121.58(18) . . ?
 C19 C20 H20 120.5(11) . . ?
 C22 C21 B1 123.17(15) . . ?
 C26 C21 C22 116.32(16) . . ?
 C26 C21 B1 120.11(15) . . ?
 C21 C22 H22 119.6(12) . . ?
 C23 C22 C21 121.85(17) . . ?
 C23 C22 H22 118.5(12) . . ?
 C22 C23 H23 119.8(13) . . ?
 C24 C23 C22 120.26(18) . . ?
 C24 C23 H23 119.9(13) . . ?
 C23 C24 C25 119.45(18) . . ?
 C23 C24 H24 120.5(13) . . ?
 C25 C24 H24 120.0(13) . . ?
 C24 C25 H25 119.5(12) . . ?
 C26 C25 C24 119.89(18) . . ?
 C26 C25 H25 120.6(12) . . ?
 C21 C26 H26 119.1(12) . . ?
 C25 C26 C21 122.23(18) . . ?
 C25 C26 H26 118.7(12) . . ?
 O1 B1 N1 107.41(13) . . ?
 O1 B1 C15 108.34(13) . . ?
 O1 B1 C21 110.98(14) . . ?
 C15 B1 N1 109.39(14) . . ?
 C15 B1 C21 110.79(14) . . ?
 C21 B1 N1 109.86(13) . . ?

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 H1A O2 0.89(2) 2.17(2) 2.829(2) 130.5(17) .
 N1 H1B O2 0.89(2) 2.01(2) 2.875(2) 164(2) 2_545

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
 C1 N1 B1 O1 66.27(19) . . . . ?
 C3 C2 C1 N1 95.7(2) . . . . ?
 C7 C2 C1 N1 -83.6(2) . . . . ?
 C8 O1 B1 N1 55.78(19) . . . . ?
 C15 B1 O1 C8 173.84(13) . . . . ?
 C15 B1 N1 C1 -51.1(2) . . . . ?
 C15 B1 C21 C22 -75.9(2) . . . . ?
 C15 B1 C21 C26 96.63(18) . . . . ?
 C16 C15 B1 O1 -171.34(14) . . . . ?
 C16 C15 B1 N1 -54.5(2) . . . . ?
 C20 C15 B1 O1 14.0(2) . . . . ?
 C20 C15 B1 N1 130.75(17) . . . . ?
 C21 B1 O1 C8 -64.32(18) . . . . ?
 C21 B1 N1 C1 -172.92(14) . . . . ?
 C21 B1 C15 C16 66.7(2) . . . . ?
 C21 B1 C15 C20 -108.00(18) . . . . ?
 C22 C21 B1 O1 163.67(15) . . . . ?
 C22 C21 B1 N1 45.0(2) . . . . ?
 C26 C21 B1 O1 -23.8(2) . . . . ?
 C26 C21 B1 N1 -142.39(16) . . . . ?
 B1 N1 C1 C2 -78.95(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'



#===END 

