# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_BbF9
_database_code_depnum_ccdc_archive 'CCDC 1418610'
_audit_update_record             
;
2015-08-13 deposited with the CCDC.
2016-03-16 downloaded from the CCDC.
;
_audit_creation_date             2015-08-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            BbF9
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H21 B F2 N2 O'
_chemical_formula_sum            'C30 H21 B F2 N2 O'
_chemical_formula_weight         474.30
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0140 0.0070 '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 0.0070 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0580 0.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0390 0.0250 '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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   7.6330(2)
_cell_length_b                   18.6828(4)
_cell_length_c                   15.7103(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2240.38(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    105
_cell_measurement_theta_max      60.626
_cell_measurement_theta_min      3.199
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.956
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1150 before and 0.0518 after correction.
The Ratio of minimum to maximum transmission is 0.9128.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker Venture diffractometer equipped with a Photon 100 CMOS Detector,
a Helios MX optics and a Kappa goniometer. The crystal-to-detector distance 
was 4.0 cm, and the data collection was carried out in 1024 x 1024 pixel mode.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34104
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.601
_diffrn_reflns_theta_min         3.198
_diffrn_ambient_temperature      105
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'Bruker Photon 100 CMOS Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'Metal Jet'
_diffrn_source_target            Ga
_diffrn_source_type              'Gallium Liquid Metal Jet Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.922
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                4695
_reflns_number_total             5130
_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_cell_refinement       
'SAINT (2013) V8.34A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_collection       
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction        
'SAINT (2013) V8.34A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.118
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 
;
 Flack x determined using 2115 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5130
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0304
_refine_ls_restrained_S_all      1.073
_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)+(0.0274P)²+0.3552P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0664
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C11(H11), C12(H12), C15(H15),
 C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C26(H26), C27(H27), C28(H28),
  C29(H29), C30(H30)
2.b Idealised Me refined as rotating group:
 C24(H24a,H24b,H24c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
B1 B 0.8101(3) 0.39283(11) 0.61898(15) 0.0252(5) Uani 1 1 d . . . . .
C1 C 0.6612(2) 0.46475(9) 0.73992(13) 0.0248(4) Uani 1 1 d . . . . .
C2 C 0.6406(3) 0.53222(10) 0.70110(15) 0.0288(4) Uani 1 1 d . . . . .
H2 H 0.6742 0.5403 0.6437 0.035 Uiso 1 1 calc R . . . .
C3 C 0.5696(3) 0.58604(10) 0.75031(16) 0.0316(5) Uani 1 1 d . . . . .
H3 H 0.5546 0.6322 0.7259 0.038 Uiso 1 1 calc R . . . .
C4 C 0.5186(3) 0.57498(10) 0.83526(16) 0.0319(5) Uani 1 1 d . . . . .
H4 H 0.4702 0.6136 0.8667 0.038 Uiso 1 1 calc R . . . .
C5 C 0.5374(3) 0.50980(11) 0.87349(15) 0.0303(5) Uani 1 1 d . . . . .
H5 H 0.5018 0.5026 0.9308 0.036 Uiso 1 1 calc R . . . .
C6 C 0.6114(2) 0.45318(10) 0.82542(13) 0.0265(4) Uani 1 1 d . . . . .
C7 C 0.6480(2) 0.38050(10) 0.84362(13) 0.0249(4) Uani 1 1 d . . . . .
H7 H 0.6287 0.3566 0.8962 0.030 Uiso 1 1 calc R . . . .
C8 C 0.7177(2) 0.35084(10) 0.76995(13) 0.0234(4) Uani 1 1 d . . . . .
C9 C 0.7671(2) 0.27865(10) 0.75176(13) 0.0228(4) Uani 1 1 d . . . . .
C10 C 0.8194(2) 0.25990(10) 0.67040(13) 0.0229(4) Uani 1 1 d . . . . .
C11 C 0.8620(2) 0.19145(10) 0.63506(14) 0.0262(4) Uani 1 1 d . . . . .
H11 H 0.8703 0.1476 0.6654 0.031 Uiso 1 1 calc R . . . .
C12 C 0.8884(2) 0.20054(10) 0.55053(14) 0.0276(4) Uani 1 1 d . . . . .
H12 H 0.9149 0.1638 0.5107 0.033 Uiso 1 1 calc R . . . .
C13 C 0.8695(2) 0.27481(10) 0.53168(13) 0.0252(4) Uani 1 1 d . . . . .
C14 C 0.8848(2) 0.30630(10) 0.44644(13) 0.0250(4) Uani 1 1 d . . . . .
C15 C 0.8141(2) 0.26908(10) 0.37906(14) 0.0257(4) Uani 1 1 d . . . . .
H15 H 0.7638 0.2233 0.3890 0.031 Uiso 1 1 calc R . . . .
C16 C 0.8144(2) 0.29704(10) 0.29586(14) 0.0242(4) Uani 1 1 d . . . . .
C17 C 0.8949(2) 0.36464(10) 0.27989(13) 0.0237(4) Uani 1 1 d . . . . .
C18 C 0.9775(2) 0.39970(10) 0.34921(13) 0.0248(4) Uani 1 1 d . . . . .
H18 H 1.0388 0.4432 0.3393 0.030 Uiso 1 1 calc R . . . .
C19 C 0.9709(2) 0.37244(10) 0.42993(13) 0.0253(4) Uani 1 1 d . . . . .
H19 H 1.0244 0.3979 0.4754 0.030 Uiso 1 1 calc R . . . .
C20 C 0.7326(2) 0.26097(10) 0.22658(14) 0.0260(4) Uani 1 1 d . . . . .
H20 H 0.6808 0.2154 0.2357 0.031 Uiso 1 1 calc R . . . .
C21 C 0.7272(2) 0.29066(11) 0.14800(14) 0.0279(4) Uani 1 1 d . . . . .
H21 H 0.6716 0.2658 0.1027 0.033 Uiso 1 1 calc R . . . .
C22 C 0.8044(2) 0.35872(10) 0.13292(14) 0.0269(4) Uani 1 1 d . . . . .
C23 C 0.8886(2) 0.39454(10) 0.19735(14) 0.0245(4) Uani 1 1 d . . . . .
H23 H 0.9426 0.4394 0.1864 0.029 Uiso 1 1 calc R . . . .
C24 C 0.8400(3) 0.45495(11) 0.03601(14) 0.0345(5) Uani 1 1 d . . . . .
H24A H 0.8257 0.4661 -0.0245 0.052 Uiso 1 1 calc GR . . . .
H24B H 0.9635 0.4600 0.0519 0.052 Uiso 1 1 calc GR . . . .
H24C H 0.7689 0.4880 0.0700 0.052 Uiso 1 1 calc GR . . . .
C25 C 0.7544(2) 0.22414(10) 0.82030(13) 0.0241(4) Uani 1 1 d . . . . .
C26 C 0.8248(3) 0.23741(11) 0.90089(14) 0.0281(4) Uani 1 1 d . . . . .
H26 H 0.8792 0.2821 0.9125 0.034 Uiso 1 1 calc R . . . .
C27 C 0.8157(3) 0.18570(12) 0.96387(14) 0.0335(5) Uani 1 1 d . . . . .
H27 H 0.8648 0.1950 1.0183 0.040 Uiso 1 1 calc R . . . .
C28 C 0.7356(3) 0.12056(12) 0.94822(16) 0.0364(5) Uani 1 1 d . . . . .
H28 H 0.7303 0.0852 0.9916 0.044 Uiso 1 1 calc R . . . .
C29 C 0.6632(3) 0.10706(11) 0.86883(15) 0.0334(5) Uani 1 1 d . . . . .
H29 H 0.6068 0.0626 0.8582 0.040 Uiso 1 1 calc R . . . .
C30 C 0.6726(2) 0.15801(10) 0.80493(14) 0.0268(4) Uani 1 1 d . . . . .
H30 H 0.6236 0.1482 0.7506 0.032 Uiso 1 1 calc R . . . .
N1 N 0.7250(2) 0.40212(8) 0.70589(11) 0.0236(3) Uani 1 1 d . . . . .
N2 N 0.82957(19) 0.31003(8) 0.60397(11) 0.0231(3) Uani 1 1 d . . . . .
O1 O 0.78434(19) 0.38308(7) 0.05167(9) 0.0334(3) Uani 1 1 d . . . . .
F1 F 0.71037(16) 0.42398(6) 0.55564(8) 0.0318(3) Uani 1 1 d . . . . .
F2 F 0.97824(14) 0.42303(6) 0.62031(8) 0.0318(3) 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
B1 N1 1.522(3) . ?
B1 N2 1.572(3) . ?
B1 F1 1.381(3) . ?
B1 F2 1.402(2) . ?
C1 C2 1.409(3) . ?
C1 C6 1.413(3) . ?
C1 N1 1.375(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.405(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.365(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.417(3) . ?
C6 C7 1.416(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.389(3) . ?
C8 C9 1.429(2) . ?
C8 N1 1.391(2) . ?
C9 C10 1.384(3) . ?
C9 C25 1.485(3) . ?
C10 C11 1.432(3) . ?
C10 N2 1.404(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.354(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.426(3) . ?
C13 C14 1.467(3) . ?
C13 N2 1.347(3) . ?
C14 C15 1.377(3) . ?
C14 C19 1.423(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.408(3) . ?
C16 C17 1.427(3) . ?
C16 C20 1.424(3) . ?
C17 C18 1.419(3) . ?
C17 C23 1.413(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.367(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.354(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.421(3) . ?
C22 C23 1.373(3) . ?
C22 O1 1.364(3) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 O1 1.430(2) . ?
C25 C26 1.398(3) . ?
C25 C30 1.405(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.385(3) . ?
C30 H30 0.9500 . ?

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 B1 N2 106.69(16) . . ?
F1 B1 N1 111.28(16) . . ?
F1 B1 N2 111.02(17) . . ?
F1 B1 F2 110.22(17) . . ?
F2 B1 N1 109.36(17) . . ?
F2 B1 N2 108.16(15) . . ?
C2 C1 C6 121.24(18) . . ?
N1 C1 C2 129.2(2) . . ?
N1 C1 C6 109.55(17) . . ?
C1 C2 H2 121.5 . . ?
C3 C2 C1 117.0(2) . . ?
C3 C2 H2 121.5 . . ?
C2 C3 H3 118.9 . . ?
C2 C3 C4 122.27(19) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.3(2) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 120.9 . . ?
C4 C5 C6 118.2(2) . . ?
C6 C5 H5 120.9 . . ?
C1 C6 C5 119.98(18) . . ?
C1 C6 C7 106.60(17) . . ?
C7 C6 C5 133.4(2) . . ?
C6 C7 H7 126.6 . . ?
C8 C7 C6 106.86(18) . . ?
C8 C7 H7 126.6 . . ?
C7 C8 C9 130.10(18) . . ?
C7 C8 N1 110.09(16) . . ?
N1 C8 C9 119.66(18) . . ?
C8 C9 C25 118.99(18) . . ?
C10 C9 C8 119.97(18) . . ?
C10 C9 C25 120.99(16) . . ?
C9 C10 C11 130.53(18) . . ?
C9 C10 N2 122.24(16) . . ?
N2 C10 C11 107.15(17) . . ?
C10 C11 H11 126.2 . . ?
C12 C11 C10 107.59(17) . . ?
C12 C11 H11 126.2 . . ?
C11 C12 H12 125.9 . . ?
C11 C12 C13 108.10(18) . . ?
C13 C12 H12 125.9 . . ?
C12 C13 C14 124.86(18) . . ?
N2 C13 C12 108.83(18) . . ?
N2 C13 C14 126.27(17) . . ?
C15 C14 C13 117.90(17) . . ?
C15 C14 C19 118.65(19) . . ?
C19 C14 C13 123.45(18) . . ?
C14 C15 H15 119.1 . . ?
C14 C15 C16 121.73(18) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 C17 119.51(18) . . ?
C15 C16 C20 122.23(17) . . ?
C20 C16 C17 118.24(19) . . ?
C18 C17 C16 117.71(18) . . ?
C23 C17 C16 119.80(18) . . ?
C23 C17 C18 122.49(17) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.58(17) . . ?
C19 C18 H18 119.2 . . ?
C14 C19 H19 119.7 . . ?
C18 C19 C14 120.61(18) . . ?
C18 C19 H19 119.7 . . ?
C16 C20 H20 119.5 . . ?
C21 C20 C16 121.07(18) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.39(19) . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 120.5(2) . . ?
O1 C22 C21 114.08(18) . . ?
O1 C22 C23 125.44(18) . . ?
C17 C23 H23 120.0 . . ?
C22 C23 C17 119.98(17) . . ?
C22 C23 H23 120.0 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O1 C24 H24A 109.5 . . ?
O1 C24 H24B 109.5 . . ?
O1 C24 H24C 109.5 . . ?
C26 C25 C9 120.66(17) . . ?
C26 C25 C30 118.85(18) . . ?
C30 C25 C9 120.49(18) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.28(19) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.6(2) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.7(2) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.40(19) . . ?
C30 C29 H29 119.8 . . ?
C25 C30 H30 119.9 . . ?
C29 C30 C25 120.2(2) . . ?
C29 C30 H30 119.9 . . ?
C1 N1 B1 126.64(16) . . ?
C1 N1 C8 106.90(16) . . ?
C8 N1 B1 125.99(16) . . ?
C10 N2 B1 122.65(16) . . ?
C13 N2 B1 128.92(17) . . ?
C13 N2 C10 108.26(15) . . ?
C22 O1 C24 116.18(16) . . ?

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 C2 C3 C4 -0.2(3) . . . . ?
C1 C6 C7 C8 0.0(2) . . . . ?
C2 C1 C6 C5 0.7(3) . . . . ?
C2 C1 C6 C7 179.58(17) . . . . ?
C2 C1 N1 B1 7.8(3) . . . . ?
C2 C1 N1 C8 -179.76(18) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C4 C5 C6 C1 -0.9(3) . . . . ?
C4 C5 C6 C7 -179.4(2) . . . . ?
C5 C6 C7 C8 178.7(2) . . . . ?
C6 C1 C2 C3 -0.2(3) . . . . ?
C6 C1 N1 B1 -173.13(16) . . . . ?
C6 C1 N1 C8 -0.6(2) . . . . ?
C6 C7 C8 C9 -175.79(18) . . . . ?
C6 C7 C8 N1 -0.4(2) . . . . ?
C7 C8 C9 C10 174.04(19) . . . . ?
C7 C8 C9 C25 -3.5(3) . . . . ?
C7 C8 N1 B1 173.22(17) . . . . ?
C7 C8 N1 C1 0.7(2) . . . . ?
C8 C9 C10 C11 -174.83(18) . . . . ?
C8 C9 C10 N2 1.3(3) . . . . ?
C8 C9 C25 C26 -49.0(2) . . . . ?
C8 C9 C25 C30 131.65(18) . . . . ?
C9 C8 N1 B1 -10.9(3) . . . . ?
C9 C8 N1 C1 176.59(15) . . . . ?
C9 C10 C11 C12 173.98(19) . . . . ?
C9 C10 N2 B1 9.3(3) . . . . ?
C9 C10 N2 C13 -174.88(17) . . . . ?
C9 C25 C26 C27 -178.61(17) . . . . ?
C9 C25 C30 C29 179.16(18) . . . . ?
C10 C9 C25 C26 133.53(19) . . . . ?
C10 C9 C25 C30 -45.9(3) . . . . ?
C10 C11 C12 C13 2.1(2) . . . . ?
C11 C10 N2 B1 -173.72(16) . . . . ?
C11 C10 N2 C13 2.1(2) . . . . ?
C11 C12 C13 C14 -178.73(18) . . . . ?
C11 C12 C13 N2 -0.9(2) . . . . ?
C12 C13 C14 C15 39.5(3) . . . . ?
C12 C13 C14 C19 -139.5(2) . . . . ?
C12 C13 N2 B1 174.66(17) . . . . ?
C12 C13 N2 C10 -0.8(2) . . . . ?
C13 C14 C15 C16 176.52(17) . . . . ?
C13 C14 C19 C18 -178.58(17) . . . . ?
C14 C13 N2 B1 -7.5(3) . . . . ?
C14 C13 N2 C10 177.02(18) . . . . ?
C14 C15 C16 C17 2.1(3) . . . . ?
C14 C15 C16 C20 -176.21(17) . . . . ?
C15 C14 C19 C18 2.4(3) . . . . ?
C15 C16 C17 C18 2.3(2) . . . . ?
C15 C16 C17 C23 -177.08(17) . . . . ?
C15 C16 C20 C21 176.72(18) . . . . ?
C16 C17 C18 C19 -4.3(3) . . . . ?
C16 C17 C23 C22 0.4(3) . . . . ?
C16 C20 C21 C22 0.3(3) . . . . ?
C17 C16 C20 C21 -1.6(3) . . . . ?
C17 C18 C19 C14 2.0(3) . . . . ?
C18 C17 C23 C22 -178.99(17) . . . . ?
C19 C14 C15 C16 -4.4(3) . . . . ?
C20 C16 C17 C18 -179.39(16) . . . . ?
C20 C16 C17 C23 1.2(2) . . . . ?
C20 C21 C22 C23 1.4(3) . . . . ?
C20 C21 C22 O1 -177.98(17) . . . . ?
C21 C22 C23 C17 -1.7(3) . . . . ?
C21 C22 O1 C24 172.38(17) . . . . ?
C23 C17 C18 C19 175.06(17) . . . . ?
C23 C22 O1 C24 -7.0(3) . . . . ?
C25 C9 C10 C11 2.7(3) . . . . ?
C25 C9 C10 N2 178.80(16) . . . . ?
C25 C26 C27 C28 -0.5(3) . . . . ?
C26 C25 C30 C29 -0.2(3) . . . . ?
C26 C27 C28 C29 -0.3(3) . . . . ?
C27 C28 C29 C30 0.8(3) . . . . ?
C28 C29 C30 C25 -0.6(3) . . . . ?
C30 C25 C26 C27 0.8(3) . . . . ?
N1 B1 N2 C10 -17.5(2) . . . . ?
N1 B1 N2 C13 167.65(16) . . . . ?
N1 C1 C2 C3 178.86(18) . . . . ?
N1 C1 C6 C5 -178.46(16) . . . . ?
N1 C1 C6 C7 0.4(2) . . . . ?
N1 C8 C9 C10 -0.9(3) . . . . ?
N1 C8 C9 C25 -178.48(16) . . . . ?
N2 B1 N1 C1 -170.29(16) . . . . ?
N2 B1 N1 C8 18.6(2) . . . . ?
N2 C10 C11 C12 -2.6(2) . . . . ?
N2 C13 C14 C15 -137.95(19) . . . . ?
N2 C13 C14 C19 43.0(3) . . . . ?
O1 C22 C23 C17 177.62(17) . . . . ?
F1 B1 N1 C1 -49.0(2) . . . . ?
F1 B1 N1 C8 139.85(17) . . . . ?
F1 B1 N2 C10 -138.90(18) . . . . ?
F1 B1 N2 C13 46.3(3) . . . . ?
F2 B1 N1 C1 73.0(2) . . . . ?
F2 B1 N1 C8 -98.1(2) . . . . ?
F2 B1 N2 C10 100.1(2) . . . . ?
F2 B1 N2 C13 -74.8(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT913_BbF9                
;
RESPONSE
A fast scan was introduced in order to recuperate these high intensity reflections. 
This one Would correspond to an intense reflections that was not collected
as its intensity was above the upper detection limit.
;
_exptl_crystal_recrystallization_method 
'Slow diffusion of heptane in a concentrated solution in dichloromethane'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BbF8
_database_code_depnum_ccdc_archive 'CCDC 1418611'
_audit_update_record             
;
2015-08-13 deposited with the CCDC.
2016-03-16 downloaded from the CCDC.
;
_audit_creation_date             2015-08-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            BbF8
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H22 B F2 N3'
_chemical_formula_sum            'C27 H22 B F2 N3'
_chemical_formula_weight         437.28
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0140 0.0070 '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 0.0070 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0580 0.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.5580(2)
_cell_length_b                   10.8156(3)
_cell_length_c                   25.7212(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2102.56(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    105
_cell_measurement_theta_max      60.675
_cell_measurement_theta_min      2.990
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.821
_exptl_absorpt_coefficient_mu    0.488
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1279 before and 0.0391 after correction.
The Ratio of minimum to maximum transmission is 0.8811.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker Venture diffractometer equipped with a Photon 100 CMOS Detector,
a Helios MX optics and a Kappa goniometer. The crystal-to-detector distance 
was 4.0 cm, and the data collection was carried out in 1024 x 1024 pixel mode.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            33147
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.655
_diffrn_reflns_theta_min         2.989
_diffrn_ambient_temperature      105
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'Bruker Photon 100 CMOS Detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'Metal Jet'
_diffrn_source_target            Ga
_diffrn_source_type              'Gallium Liquid Metal Jet Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.744
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                4768
_reflns_number_total             4803
_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_cell_refinement       
'SAINT (2013) V8.34A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_collection       
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction        
'SAINT (2013) V8.34A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.156
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 
;
 Flack x determined using 2036 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.025(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4803
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0277
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0433P)²+0.4161P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0723
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C11(H11), C12(H12), C15(H15),
 C16(H16), C18(H18), C19(H19), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27)
2.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
B1 B 0.6765(2) 0.66061(14) 0.38671(6) 0.0164(3) Uani 1 1 d . . . . .
C1 C 0.92249(18) 0.75159(13) 0.32819(5) 0.0158(3) Uani 1 1 d . . . . .
C2 C 1.04946(19) 0.65697(14) 0.33034(5) 0.0188(3) Uani 1 1 d . . . . .
H2 H 1.0335 0.5866 0.3520 0.023 Uiso 1 1 calc R . . . .
C3 C 1.1985(2) 0.67021(14) 0.29978(6) 0.0204(3) Uani 1 1 d . . . . .
H3 H 1.2875 0.6083 0.3009 0.025 Uiso 1 1 calc R . . . .
C4 C 1.22218(19) 0.77380(14) 0.26671(6) 0.0211(3) Uani 1 1 d . . . . .
H4 H 1.3246 0.7786 0.2454 0.025 Uiso 1 1 calc R . . . .
C5 C 1.09934(19) 0.86742(14) 0.26496(5) 0.0192(3) Uani 1 1 d . . . . .
H5 H 1.1166 0.9370 0.2430 0.023 Uiso 1 1 calc R . . . .
C6 C 0.94684(18) 0.85809(13) 0.29648(5) 0.0164(3) Uani 1 1 d . . . . .
C7 C 0.79617(19) 0.93428(13) 0.30370(5) 0.0163(3) Uani 1 1 d . . . . .
H7 H 0.7752 1.0128 0.2883 0.020 Uiso 1 1 calc R . . . .
C8 C 0.68500(18) 0.87116(12) 0.33782(5) 0.0153(3) Uani 1 1 d . . . . .
C9 C 0.51714(19) 0.90689(12) 0.35880(5) 0.0150(3) Uani 1 1 d . . . . .
C10 C 0.43229(18) 0.83106(13) 0.39407(5) 0.0161(3) Uani 1 1 d . . . . .
C11 C 0.26942(19) 0.85079(14) 0.42143(5) 0.0187(3) Uani 1 1 d . . . . .
H11 H 0.1906 0.9184 0.4170 0.022 Uiso 1 1 calc R . . . .
C12 C 0.24897(19) 0.75480(13) 0.45492(6) 0.0192(3) Uani 1 1 d . . . . .
H12 H 0.1543 0.7446 0.4788 0.023 Uiso 1 1 calc R . . . .
C13 C 0.39495(18) 0.67135(13) 0.44803(5) 0.0161(3) Uani 1 1 d . . . . .
C14 C 0.41624(18) 0.55783(13) 0.47747(5) 0.0158(3) Uani 1 1 d . . . . .
C15 C 0.34180(19) 0.55251(13) 0.52783(5) 0.0177(3) Uani 1 1 d . . . . .
H15 H 0.2832 0.6234 0.5412 0.021 Uiso 1 1 calc R . . . .
C16 C 0.35160(19) 0.44752(13) 0.55821(5) 0.0176(3) Uani 1 1 d . . . . .
H16 H 0.3034 0.4486 0.5923 0.021 Uiso 1 1 calc R . . . .
C17 C 0.43239(18) 0.33818(13) 0.53932(5) 0.0162(3) Uani 1 1 d . . . . .
C18 C 0.50952(19) 0.34398(13) 0.48893(5) 0.0174(3) Uani 1 1 d . . . . .
H18 H 0.5670 0.2729 0.4753 0.021 Uiso 1 1 calc R . . . .
C19 C 0.50277(19) 0.45051(13) 0.45942(5) 0.0174(3) Uani 1 1 d . . . . .
H19 H 0.5577 0.4516 0.4262 0.021 Uiso 1 1 calc R . . . .
C20 C 0.3541(2) 0.22856(15) 0.61929(6) 0.0231(3) Uani 1 1 d . . . . .
H20A H 0.4146 0.2873 0.6422 0.035 Uiso 1 1 calc GR . . . .
H20B H 0.3648 0.1449 0.6336 0.035 Uiso 1 1 calc GR . . . .
H20C H 0.2288 0.2509 0.6166 0.035 Uiso 1 1 calc GR . . . .
C21 C 0.5020(2) 0.11821(13) 0.54533(6) 0.0212(3) Uani 1 1 d . . . . .
H21A H 0.5032 0.0534 0.5720 0.032 Uiso 1 1 calc GR . . . .
H21B H 0.6225 0.1316 0.5324 0.032 Uiso 1 1 calc GR . . . .
H21C H 0.4255 0.0927 0.5165 0.032 Uiso 1 1 calc GR . . . .
C22 C 0.44137(18) 1.02827(12) 0.34396(5) 0.0155(3) Uani 1 1 d . . . . .
C23 C 0.42227(18) 1.06016(13) 0.29128(5) 0.0166(3) Uani 1 1 d . . . . .
H23 H 0.4582 1.0037 0.2650 0.020 Uiso 1 1 calc R . . . .
C24 C 0.35110(19) 1.17402(14) 0.27740(6) 0.0195(3) Uani 1 1 d . . . . .
H24 H 0.3366 1.1944 0.2417 0.023 Uiso 1 1 calc R . . . .
C25 C 0.3011(2) 1.25818(13) 0.31547(6) 0.0221(3) Uani 1 1 d . . . . .
H25 H 0.2533 1.3361 0.3058 0.027 Uiso 1 1 calc R . . . .
C26 C 0.32127(19) 1.22822(14) 0.36767(6) 0.0211(3) Uani 1 1 d . . . . .
H26 H 0.2878 1.2860 0.3937 0.025 Uiso 1 1 calc R . . . .
C27 C 0.39033(18) 1.11375(13) 0.38197(6) 0.0184(3) Uani 1 1 d . . . . .
H27 H 0.4029 1.0936 0.4177 0.022 Uiso 1 1 calc R . . . .
N1 N 0.76155(15) 0.76089(11) 0.35309(4) 0.0155(2) Uani 1 1 d . . . . .
N2 N 0.50352(16) 0.71746(11) 0.41065(4) 0.0150(2) Uani 1 1 d . . . . .
N3 N 0.43475(17) 0.23245(11) 0.56779(5) 0.0188(2) Uani 1 1 d . . . . .
F1 F 0.63337(13) 0.55845(8) 0.35560(3) 0.0231(2) Uani 1 1 d . . . . .
F2 F 0.79022(12) 0.62457(8) 0.42621(3) 0.02227(19) 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
B1 N1 1.5289(18) . ?
B1 N2 1.5708(19) . ?
B1 F1 1.4028(18) . ?
B1 F2 1.3863(18) . ?
C1 C2 1.404(2) . ?
C1 C6 1.4233(19) . ?
C1 N1 1.3783(18) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.418(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.4128(19) . ?
C6 C7 1.4179(19) . ?
C7 H7 0.9500 . ?
C7 C8 1.3937(19) . ?
C8 C9 1.4318(19) . ?
C8 N1 1.3825(17) . ?
C9 C10 1.3810(19) . ?
C9 C22 1.4822(19) . ?
C10 C11 1.4338(19) . ?
C10 N2 1.4075(17) . ?
C11 H11 0.9500 . ?
C11 C12 1.358(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.4365(19) . ?
C13 C14 1.4515(19) . ?
C13 N2 1.3588(18) . ?
C14 C15 1.4136(18) . ?
C14 C19 1.4109(19) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.4168(19) . ?
C17 C18 1.4226(18) . ?
C17 N3 1.3580(18) . ?
C18 H18 0.9500 . ?
C18 C19 1.3808(19) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 N3 1.4586(18) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 N3 1.4555(18) . ?
C22 C23 1.4055(19) . ?
C22 C27 1.3998(19) . ?
C23 H23 0.9500 . ?
C23 C24 1.390(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.390(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.393(2) . ?
C27 H27 0.9500 . ?

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 B1 N2 107.09(11) . . ?
F1 B1 N1 109.50(11) . . ?
F1 B1 N2 109.77(11) . . ?
F2 B1 N1 110.70(12) . . ?
F2 B1 N2 109.81(11) . . ?
F2 B1 F1 109.93(12) . . ?
C2 C1 C6 121.60(13) . . ?
N1 C1 C2 129.65(13) . . ?
N1 C1 C6 108.74(12) . . ?
C1 C2 H2 121.3 . . ?
C3 C2 C1 117.36(13) . . ?
C3 C2 H2 121.3 . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.76(14) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.10(13) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.66(13) . . ?
C6 C5 H5 120.7 . . ?
C5 C6 C1 119.48(13) . . ?
C5 C6 C7 133.54(13) . . ?
C7 C6 C1 106.94(12) . . ?
C6 C7 H7 126.8 . . ?
C8 C7 C6 106.38(12) . . ?
C8 C7 H7 126.8 . . ?
C7 C8 C9 129.73(13) . . ?
N1 C8 C7 110.44(12) . . ?
N1 C8 C9 119.78(12) . . ?
C8 C9 C22 118.98(12) . . ?
C10 C9 C8 119.91(12) . . ?
C10 C9 C22 121.05(12) . . ?
C9 C10 C11 129.25(13) . . ?
C9 C10 N2 122.67(12) . . ?
N2 C10 C11 108.04(12) . . ?
C10 C11 H11 126.4 . . ?
C12 C11 C10 107.17(12) . . ?
C12 C11 H11 126.4 . . ?
C11 C12 H12 125.8 . . ?
C11 C12 C13 108.34(13) . . ?
C13 C12 H12 125.8 . . ?
C12 C13 C14 123.52(13) . . ?
N2 C13 C12 108.70(12) . . ?
N2 C13 C14 127.78(13) . . ?
C15 C14 C13 117.93(13) . . ?
C19 C14 C13 125.14(12) . . ?
C19 C14 C15 116.91(13) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 C14 122.07(13) . . ?
C16 C15 H15 119.0 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 121.04(12) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 C18 116.89(12) . . ?
N3 C17 C16 121.57(12) . . ?
N3 C17 C18 121.54(13) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.50(13) . . ?
C19 C18 H18 119.2 . . ?
C14 C19 H19 119.2 . . ?
C18 C19 C14 121.51(12) . . ?
C18 C19 H19 119.2 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C20 H20A 109.5 . . ?
N3 C20 H20B 109.5 . . ?
N3 C20 H20C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C21 H21A 109.5 . . ?
N3 C21 H21B 109.5 . . ?
N3 C21 H21C 109.5 . . ?
C23 C22 C9 120.35(12) . . ?
C27 C22 C9 120.77(12) . . ?
C27 C22 C23 118.88(13) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.31(13) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.29(13) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 119.91(13) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.22(14) . . ?
C27 C26 H26 119.9 . . ?
C22 C27 H27 119.8 . . ?
C26 C27 C22 120.39(13) . . ?
C26 C27 H27 119.8 . . ?
C1 N1 B1 125.59(11) . . ?
C1 N1 C8 107.48(11) . . ?
C8 N1 B1 126.64(12) . . ?
C10 N2 B1 122.78(11) . . ?
C13 N2 B1 129.52(12) . . ?
C13 N2 C10 107.68(11) . . ?
C17 N3 C20 120.56(12) . . ?
C17 N3 C21 120.36(11) . . ?
C21 N3 C20 118.80(11) . . ?

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 C2 C3 C4 -1.1(2) . . . . ?
C1 C6 C7 C8 -1.57(15) . . . . ?
C2 C1 C6 C5 2.2(2) . . . . ?
C2 C1 C6 C7 -179.61(12) . . . . ?
C2 C1 N1 B1 -5.3(2) . . . . ?
C2 C1 N1 C8 -179.41(13) . . . . ?
C2 C3 C4 C5 2.0(2) . . . . ?
C3 C4 C5 C6 -0.7(2) . . . . ?
C4 C5 C6 C1 -1.3(2) . . . . ?
C4 C5 C6 C7 -178.94(15) . . . . ?
C5 C6 C7 C8 176.25(15) . . . . ?
C6 C1 C2 C3 -1.0(2) . . . . ?
C6 C1 N1 B1 173.86(12) . . . . ?
C6 C1 N1 C8 -0.25(14) . . . . ?
C6 C7 C8 C9 178.88(13) . . . . ?
C6 C7 C8 N1 1.48(15) . . . . ?
C7 C8 C9 C10 -177.34(14) . . . . ?
C7 C8 C9 C22 -0.2(2) . . . . ?
C7 C8 N1 B1 -174.80(12) . . . . ?
C7 C8 N1 C1 -0.78(15) . . . . ?
C8 C9 C10 C11 176.93(13) . . . . ?
C8 C9 C10 N2 -0.4(2) . . . . ?
C8 C9 C22 C23 53.34(18) . . . . ?
C8 C9 C22 C27 -125.63(14) . . . . ?
C9 C8 N1 B1 7.49(19) . . . . ?
C9 C8 N1 C1 -178.48(11) . . . . ?
C9 C10 C11 C12 -174.88(14) . . . . ?
C9 C10 N2 B1 -5.98(19) . . . . ?
C9 C10 N2 C13 175.28(12) . . . . ?
C9 C22 C23 C24 179.97(13) . . . . ?
C9 C22 C27 C26 179.20(13) . . . . ?
C10 C9 C22 C23 -129.55(14) . . . . ?
C10 C9 C22 C27 51.48(18) . . . . ?
C10 C11 C12 C13 -1.86(16) . . . . ?
C11 C10 N2 B1 176.23(12) . . . . ?
C11 C10 N2 C13 -2.51(15) . . . . ?
C11 C12 C13 C14 -179.86(13) . . . . ?
C11 C12 C13 N2 0.34(16) . . . . ?
C12 C13 C14 C15 -27.7(2) . . . . ?
C12 C13 C14 C19 150.91(14) . . . . ?
C12 C13 N2 B1 -177.26(13) . . . . ?
C12 C13 N2 C10 1.37(15) . . . . ?
C13 C14 C15 C16 178.41(13) . . . . ?
C13 C14 C19 C18 -176.66(13) . . . . ?
C14 C13 N2 B1 2.9(2) . . . . ?
C14 C13 N2 C10 -178.43(13) . . . . ?
C14 C15 C16 C17 -2.1(2) . . . . ?
C15 C14 C19 C18 2.0(2) . . . . ?
C15 C16 C17 C18 2.9(2) . . . . ?
C15 C16 C17 N3 -176.54(13) . . . . ?
C16 C17 C18 C19 -1.3(2) . . . . ?
C16 C17 N3 C20 -0.3(2) . . . . ?
C16 C17 N3 C21 173.53(13) . . . . ?
C17 C18 C19 C14 -1.2(2) . . . . ?
C18 C17 N3 C20 -179.73(13) . . . . ?
C18 C17 N3 C21 -5.9(2) . . . . ?
C19 C14 C15 C16 -0.3(2) . . . . ?
C22 C9 C10 C11 -0.2(2) . . . . ?
C22 C9 C10 N2 -177.44(12) . . . . ?
C22 C23 C24 C25 1.1(2) . . . . ?
C23 C22 C27 C26 0.2(2) . . . . ?
C23 C24 C25 C26 -0.4(2) . . . . ?
C24 C25 C26 C27 -0.4(2) . . . . ?
C25 C26 C27 C22 0.5(2) . . . . ?
C27 C22 C23 C24 -1.0(2) . . . . ?
N1 B1 N2 C10 10.94(17) . . . . ?
N1 B1 N2 C13 -170.62(12) . . . . ?
N1 C1 C2 C3 178.11(13) . . . . ?
N1 C1 C6 C5 -177.05(12) . . . . ?
N1 C1 C6 C7 1.14(15) . . . . ?
N1 C8 C9 C10 -0.14(19) . . . . ?
N1 C8 C9 C22 177.01(11) . . . . ?
N2 B1 N1 C1 175.02(11) . . . . ?
N2 B1 N1 C8 -11.99(17) . . . . ?
N2 C10 C11 C12 2.71(16) . . . . ?
N2 C13 C14 C15 152.03(14) . . . . ?
N2 C13 C14 C19 -29.3(2) . . . . ?
N3 C17 C18 C19 178.18(14) . . . . ?
F1 B1 N1 C1 -66.02(17) . . . . ?
F1 B1 N1 C8 106.97(14) . . . . ?
F1 B1 N2 C10 -107.85(14) . . . . ?
F1 B1 N2 C13 70.60(17) . . . . ?
F2 B1 N1 C1 55.34(17) . . . . ?
F2 B1 N1 C8 -131.67(13) . . . . ?
F2 B1 N2 C10 131.19(13) . . . . ?
F2 B1 N2 C13 -50.36(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT911_BbF8                
;
RESPONSE
Would correspond to really intense reflections that were not collected
as their intensities were above the upper detection limit.
A fast scan was introduced in order to recuperate some of these reflections.
;
_vrf_PLAT912_BbF8                
;
RESPONSE
Would correspond to really intense reflections that were not collected
as their intensities were above the upper detection limit.
A fast scan was introduced in order to recuperate some of these reflections.
;
_vrf_PLAT913_BbF8                
;
RESPONSE
Would correspond to really intense reflections that were not collected
as their intensities were above the upper detection limit.
A fast scan was introduced in order to recuperate some of these reflections.
;
_exptl_crystal_recrystallization_method 
'Slow diffusion of heptane in a concentrated solution in dichloromethane'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BbF5
_database_code_depnum_ccdc_archive 'CCDC 1418612'
_audit_update_record             
;
2015-08-13 deposited with the CCDC.
2016-03-16 downloaded from the CCDC.
;
_audit_creation_date             2015-08-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            BbF5
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H19 B F2 N2 O'
_chemical_formula_sum            'C26 H19 B F2 N2 O'
_chemical_formula_weight         424.24
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0140 0.0070 '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 0.0070 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0580 0.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0390 0.0250 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.5702(9)
_cell_length_b                   12.2670(5)
_cell_length_c                   7.9969(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.415(3)
_cell_angle_gamma                90
_cell_volume                     1990.71(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    105
_cell_measurement_theta_max      60.694
_cell_measurement_theta_min      3.664
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.843
_exptl_absorpt_coefficient_mu    0.521
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1289 before and 0.0628 after correction.
The Ratio of minimum to maximum transmission is 0.8005.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
X-ray crystallographic data for BbF 5 were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker Venture diffractometer equipped with a Photon 100 CMOS Detector,
a Helios MX optics and a Kappa goniometer. The crystal-to-detector distance 
was 4.0 cm, and the data collection was carried out in 1024 x 1024 pixel mode.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            30340
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.833
_diffrn_reflns_theta_min         3.663
_diffrn_ambient_temperature      105
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'Bruker Photon 100 CMOS Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'Metal Jet'
_diffrn_source_target            Ga
_diffrn_source_type              'Gallium Liquid Metal Jet Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3472
_reflns_number_total             4579
_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_cell_refinement       
;
SAINT (2013) V8.34A; Integration Software for Single Crystal Data.
 Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_collection       
'APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_reduction        
;
SAINT (2013) V8.34A; Integration Software for Single Crystal Data.
 Bruker AXS Inc., Madison, WI 53719-1173.
;
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4579
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0503
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0550P)²+1.1739P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1292
_refine_special_details          
'SIMU restraint applied to modeled a disordered phenyl'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 0.9A with sigma of 0.04 and sigma
for terminal atoms of 0.08
3. Others
 Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(C18B)=Sof(H18B)=Sof(C19B)=
 Sof(H19B)=1-FVAR(1)
 Sof(C15B)=Sof(H15B)=Sof(C16B)=Sof(H16B)=Sof(C18A)=Sof(H18A)=Sof(C19A)=
 Sof(H19A)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C11(H11), C12(H12), C15A(H15A),
 C15B(H15B), C16A(H16A), C16B(H16B), C18A(H18A), C18B(H18B), C19A(H19A),
 C19B(H19B), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26)
4.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
B1 B 0.70914(8) 0.54031(16) 0.5613(3) 0.0239(4) Uani 1 1 d . U . . .
C1 C 0.79209(8) 0.42685(14) 0.7724(2) 0.0259(4) Uani 1 1 d . U . . .
C2 C 0.75992(9) 0.32602(16) 0.7665(3) 0.0374(5) Uani 1 1 d . U . . .
H2 H 0.7186 0.3150 0.6961 0.045 Uiso 1 1 calc R . . . .
C3 C 0.79036(10) 0.24353(16) 0.8665(3) 0.0410(5) Uani 1 1 d . U . . .
H3 H 0.7696 0.1742 0.8638 0.049 Uiso 1 1 calc R . . . .
C4 C 0.85162(9) 0.25883(16) 0.9731(3) 0.0342(4) Uani 1 1 d . U . . .
H4 H 0.8711 0.1999 1.0405 0.041 Uiso 1 1 calc R . . . .
C5 C 0.88331(8) 0.35706(14) 0.9807(2) 0.0269(4) Uani 1 1 d . U . . .
H5 H 0.9243 0.3671 1.0533 0.032 Uiso 1 1 calc R . . . .
C6 C 0.85393(7) 0.44324(14) 0.8787(2) 0.0232(4) Uani 1 1 d . U . . .
C7 C 0.87177(7) 0.55271(14) 0.8557(2) 0.0219(3) Uani 1 1 d . U . . .
H7 H 0.9106 0.5884 0.9094 0.026 Uiso 1 1 calc R . . . .
C8 C 0.82131(7) 0.59846(13) 0.7388(2) 0.0210(3) Uani 1 1 d . U . . .
C9 C 0.81172(7) 0.70882(13) 0.6847(2) 0.0208(3) Uani 1 1 d . U . . .
C10 C 0.75249(7) 0.74075(13) 0.5900(2) 0.0218(3) Uani 1 1 d . U . . .
C11 C 0.73131(7) 0.84670(14) 0.5302(2) 0.0236(4) Uani 1 1 d . U . . .
H11 H 0.7561 0.9122 0.5481 0.028 Uiso 1 1 calc R . . . .
C12 C 0.66920(8) 0.83665(14) 0.4432(2) 0.0250(4) Uani 1 1 d . U . . .
H12 H 0.6422 0.8945 0.3926 0.030 Uiso 1 1 calc R . . . .
C13 C 0.65125(7) 0.72383(14) 0.4408(2) 0.0222(3) Uani 1 1 d . U . . .
C14 C 0.58887(7) 0.68239(14) 0.3473(2) 0.0240(4) Uani 1 1 d . U . . .
C15A C 0.5380(3) 0.7556(5) 0.3007(10) 0.0374(14) Uani 0.468(6) 1 d . U P A 1
H15A H 0.5438 0.8295 0.3353 0.045 Uiso 0.468(6) 1 calc R . P A 1
C15B C 0.5516(2) 0.7511(4) 0.2346(5) 0.0244(10) Uani 0.532(6) 1 d . U P A 2
H15B H 0.5686 0.8218 0.2198 0.029 Uiso 0.532(6) 1 calc R . P A 2
C16A C 0.4791(3) 0.7237(5) 0.2051(10) 0.0383(14) Uani 0.468(6) 1 d . U P A 1
H16A H 0.4458 0.7770 0.1732 0.046 Uiso 0.468(6) 1 calc R . P A 1
C16B C 0.4904(2) 0.7242(5) 0.1400(6) 0.0226(10) Uani 0.532(6) 1 d . U P A 2
H16B H 0.4659 0.7758 0.0668 0.027 Uiso 0.532(6) 1 calc R . P A 2
C17 C 0.46731(9) 0.62201(17) 0.1564(3) 0.0385(5) Uani 1 1 d . U . . .
C18A C 0.52157(19) 0.5451(3) 0.1888(6) 0.0407(13) Uani 0.532(6) 1 d . U P A 1
H18A H 0.5166 0.4731 0.1446 0.049 Uiso 0.532(6) 1 calc R . P A 1
C18B C 0.4951(2) 0.5546(4) 0.2972(7) 0.0401(15) Uani 0.468(6) 1 d . U P A 2
H18B H 0.4715 0.4938 0.3301 0.048 Uiso 0.468(6) 1 calc R . P A 2
C19A C 0.5804(2) 0.5775(3) 0.2843(6) 0.0383(12) Uani 0.532(6) 1 d . U P A 1
H19A H 0.6157 0.5268 0.3072 0.046 Uiso 0.532(6) 1 calc R . P A 1
C19B C 0.5569(2) 0.5806(3) 0.3833(7) 0.0324(13) Uani 0.468(6) 1 d . U P A 2
H19B H 0.5788 0.5320 0.4665 0.039 Uiso 0.468(6) 1 calc R . P A 2
C20 C 0.36616(9) 0.6550(2) -0.0276(3) 0.0499(6) Uani 1 1 d . U . . .
H20A H 0.3867 0.6902 -0.1159 0.075 Uiso 1 1 calc GR . . . .
H20B H 0.3535 0.7106 0.0489 0.075 Uiso 1 1 calc GR . . . .
H20C H 0.3269 0.6149 -0.0804 0.075 Uiso 1 1 calc GR . . . .
C21 C 0.86665(7) 0.78713(13) 0.7310(2) 0.0212(3) Uani 1 1 d . U . . .
C22 C 0.92962(7) 0.75883(14) 0.6999(2) 0.0241(4) Uani 1 1 d . U . . .
H22 H 0.9366 0.6897 0.6523 0.029 Uiso 1 1 calc R . . . .
C23 C 0.98182(8) 0.83134(15) 0.7385(2) 0.0292(4) Uani 1 1 d . U . . .
H23 H 1.0245 0.8114 0.7185 0.035 Uiso 1 1 calc R . . . .
C24 C 0.97167(9) 0.93259(16) 0.8061(2) 0.0325(4) Uani 1 1 d . U . . .
H24 H 1.0072 0.9826 0.8305 0.039 Uiso 1 1 calc R . . . .
C25 C 0.90973(9) 0.96124(15) 0.8381(2) 0.0310(4) Uani 1 1 d . U . . .
H25 H 0.9030 1.0307 0.8852 0.037 Uiso 1 1 calc R . . . .
C26 C 0.85729(8) 0.88880(14) 0.8017(2) 0.0253(4) Uani 1 1 d . U . . .
H26 H 0.8150 0.9086 0.8251 0.030 Uiso 1 1 calc R . . . .
N1 N 0.77281(6) 0.52212(11) 0.68765(18) 0.0232(3) Uani 1 1 d . U . . .
N2 N 0.70116(6) 0.66627(11) 0.53269(17) 0.0218(3) Uani 1 1 d . U . . .
O1 O 0.41066(8) 0.58313(14) 0.0637(2) 0.0684(6) Uani 1 1 d . U . . .
F1 F 0.71315(5) 0.49024(9) 0.40700(13) 0.0378(3) Uani 1 1 d . U . . .
F2 F 0.65670(5) 0.49707(9) 0.62774(16) 0.0415(3) Uani 1 1 d . U . . .


_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
B1 N1 1.534(2) . ?
B1 N2 1.567(2) . ?
B1 F1 1.393(2) . ?
B1 F2 1.384(2) . ?
C1 C2 1.400(2) . ?
C1 C6 1.424(2) . ?
C1 N1 1.376(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.414(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.367(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.410(2) . ?
C6 C7 1.412(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.396(2) . ?
C8 C9 1.425(2) . ?
C8 N1 1.381(2) . ?
C9 C10 1.382(2) . ?
C9 C21 1.483(2) . ?
C10 C11 1.428(2) . ?
C10 N2 1.4147(19) . ?
C11 H11 0.9500 . ?
C11 C12 1.357(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.432(2) . ?
C13 C14 1.466(2) . ?
C13 N2 1.359(2) . ?
C14 C15A 1.383(5) . ?
C14 C15B 1.372(5) . ?
C14 C19A 1.383(4) . ?
C14 C19B 1.462(4) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.380(8) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.398(7) . ?
C16A H16A 0.9500 . ?
C16A C17 1.318(7) . ?
C16B H16B 0.9500 . ?
C16B C17 1.354(6) . ?
C17 C18A 1.452(4) . ?
C17 C18B 1.438(5) . ?
C17 O1 1.361(2) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.380(5) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.380(5) . ?
C19A H19A 0.9500 . ?
C19B H19B 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 O1 1.389(2) . ?
C21 C22 1.402(2) . ?
C21 C26 1.396(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.391(2) . ?
C26 H26 0.9500 . ?

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 B1 N2 107.31(13) . . ?
F1 B1 N1 110.58(14) . . ?
F1 B1 N2 109.00(15) . . ?
F2 B1 N1 109.06(15) . . ?
F2 B1 N2 111.38(14) . . ?
F2 B1 F1 109.51(15) . . ?
C2 C1 C6 121.06(16) . . ?
N1 C1 C2 129.58(15) . . ?
N1 C1 C6 109.35(14) . . ?
C1 C2 H2 121.2 . . ?
C3 C2 C1 117.57(16) . . ?
C3 C2 H2 121.2 . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 121.94(17) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.05(17) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.63(15) . . ?
C6 C5 H5 120.7 . . ?
C5 C6 C1 119.75(15) . . ?
C5 C6 C7 133.83(15) . . ?
C7 C6 C1 106.41(14) . . ?
C6 C7 H7 126.6 . . ?
C8 C7 C6 106.79(14) . . ?
C8 C7 H7 126.6 . . ?
C7 C8 C9 129.49(15) . . ?
N1 C8 C7 110.36(14) . . ?
N1 C8 C9 119.80(13) . . ?
C8 C9 C21 118.53(13) . . ?
C10 C9 C8 120.10(14) . . ?
C10 C9 C21 121.37(15) . . ?
C9 C10 C11 129.41(15) . . ?
C9 C10 N2 122.61(15) . . ?
N2 C10 C11 107.98(13) . . ?
C10 C11 H11 126.3 . . ?
C12 C11 C10 107.40(15) . . ?
C12 C11 H11 126.3 . . ?
C11 C12 H12 125.9 . . ?
C11 C12 C13 108.30(15) . . ?
C13 C12 H12 125.9 . . ?
C12 C13 C14 122.97(15) . . ?
N2 C13 C12 108.95(13) . . ?
N2 C13 C14 128.06(15) . . ?
C15A C14 C13 118.2(3) . . ?
C15B C14 C13 118.0(2) . . ?
C15B C14 C19B 115.6(3) . . ?
C19A C14 C13 123.8(2) . . ?
C19A C14 C15A 117.5(3) . . ?
C19B C14 C13 125.5(2) . . ?
C14 C15A H15A 119.2 . . ?
C16A C15A C14 121.5(5) . . ?
C16A C15A H15A 119.2 . . ?
C14 C15B H15B 117.7 . . ?
C14 C15B C16B 124.5(4) . . ?
C16B C15B H15B 117.7 . . ?
C15A C16A H16A 118.9 . . ?
C17 C16A C15A 122.3(5) . . ?
C17 C16A H16A 118.9 . . ?
C15B C16B H16B 121.1 . . ?
C17 C16B C15B 117.8(4) . . ?
C17 C16B H16B 121.1 . . ?
C16A C17 C18A 117.7(3) . . ?
C16A C17 O1 126.3(3) . . ?
C16B C17 C18B 120.5(3) . . ?
C16B C17 O1 123.7(3) . . ?
O1 C17 C18A 115.7(2) . . ?
O1 C17 C18B 114.8(2) . . ?
C17 C18A H18A 120.3 . . ?
C19A C18A C17 119.4(3) . . ?
C19A C18A H18A 120.3 . . ?
C17 C18B H18B 120.9 . . ?
C19B C18B C17 118.2(4) . . ?
C19B C18B H18B 120.9 . . ?
C14 C19A H19A 119.5 . . ?
C18A C19A C14 121.1(3) . . ?
C18A C19A H19A 119.5 . . ?
C14 C19B H19B 119.8 . . ?
C18B C19B C14 120.5(3) . . ?
C18B C19B H19B 119.8 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C20 H20A 109.5 . . ?
O1 C20 H20B 109.5 . . ?
O1 C20 H20C 109.5 . . ?
C22 C21 C9 118.92(15) . . ?
C26 C21 C9 122.01(14) . . ?
C26 C21 C22 119.06(15) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.33(16) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.05(16) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.13(16) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.29(17) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 H26 119.9 . . ?
C25 C26 C21 120.13(16) . . ?
C25 C26 H26 119.9 . . ?
C1 N1 B1 126.44(14) . . ?
C1 N1 C8 107.10(13) . . ?
C8 N1 B1 126.46(14) . . ?
C10 N2 B1 122.33(13) . . ?
C13 N2 B1 130.05(13) . . ?
C13 N2 C10 107.31(13) . . ?
C17 O1 C20 119.74(17) . . ?

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 C2 C3 C4 0.5(3) . . . . ?
C1 C6 C7 C8 0.04(18) . . . . ?
C2 C1 C6 C5 -0.4(3) . . . . ?
C2 C1 C6 C7 -179.29(17) . . . . ?
C2 C1 N1 B1 -0.4(3) . . . . ?
C2 C1 N1 C8 179.2(2) . . . . ?
C2 C3 C4 C5 -0.1(3) . . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
C4 C5 C6 C1 0.8(3) . . . . ?
C4 C5 C6 C7 179.34(19) . . . . ?
C5 C6 C7 C8 -178.66(18) . . . . ?
C6 C1 C2 C3 -0.3(3) . . . . ?
C6 C1 N1 B1 -179.65(15) . . . . ?
C6 C1 N1 C8 -0.12(19) . . . . ?
C6 C7 C8 C9 172.98(16) . . . . ?
C6 C7 C8 N1 -0.11(18) . . . . ?
C7 C8 C9 C10 -168.56(16) . . . . ?
C7 C8 C9 C21 12.0(3) . . . . ?
C7 C8 N1 B1 179.68(15) . . . . ?
C7 C8 N1 C1 0.15(19) . . . . ?
C8 C9 C10 C11 176.60(16) . . . . ?
C8 C9 C10 N2 -4.5(2) . . . . ?
C8 C9 C21 C22 49.6(2) . . . . ?
C8 C9 C21 C26 -131.54(17) . . . . ?
C9 C8 N1 B1 5.8(2) . . . . ?
C9 C8 N1 C1 -173.71(15) . . . . ?
C9 C10 C11 C12 -179.87(17) . . . . ?
C9 C10 N2 B1 -4.3(2) . . . . ?
C9 C10 N2 C13 -178.50(15) . . . . ?
C9 C21 C22 C23 178.62(15) . . . . ?
C9 C21 C26 C25 -177.88(16) . . . . ?
C10 C9 C21 C22 -129.83(17) . . . . ?
C10 C9 C21 C26 49.0(2) . . . . ?
C10 C11 C12 C13 -2.32(19) . . . . ?
C11 C10 N2 B1 174.76(14) . . . . ?
C11 C10 N2 C13 0.60(18) . . . . ?
C11 C12 C13 C14 -175.68(15) . . . . ?
C11 C12 C13 N2 2.77(19) . . . . ?
C12 C13 C14 C15A -18.9(4) . . . . ?
C12 C13 C14 C15B 11.6(3) . . . . ?
C12 C13 C14 C19A 152.6(3) . . . . ?
C12 C13 C14 C19B -157.4(3) . . . . ?
C12 C13 N2 B1 -175.57(16) . . . . ?
C12 C13 N2 C10 -2.02(18) . . . . ?
C13 C14 C15A C16A 176.6(5) . . . . ?
C13 C14 C15B C16B -178.2(3) . . . . ?
C13 C14 C19A C18A -176.2(4) . . . . ?
C13 C14 C19B C18B 173.9(4) . . . . ?
C14 C13 N2 B1 2.8(3) . . . . ?
C14 C13 N2 C10 176.33(16) . . . . ?
C14 C15A C16A C17 1.7(9) . . . . ?
C14 C15B C16B C17 -2.4(6) . . . . ?
C15A C14 C19A C18A -4.6(7) . . . . ?
C15A C16A C17 C18A -7.4(8) . . . . ?
C15A C16A C17 O1 179.4(5) . . . . ?
C15B C14 C19B C18B 4.7(6) . . . . ?
C15B C16B C17 C18B 16.6(6) . . . . ?
C15B C16B C17 O1 -175.5(3) . . . . ?
C16A C17 C18A C19A 7.1(7) . . . . ?
C16A C17 O1 C20 17.8(6) . . . . ?
C16B C17 C18B C19B -19.7(7) . . . . ?
C16B C17 O1 C20 -14.0(4) . . . . ?
C17 C18A C19A C14 -1.1(7) . . . . ?
C17 C18B C19B C14 8.5(7) . . . . ?
C18A C17 O1 C20 -155.5(3) . . . . ?
C18B C17 O1 C20 154.5(3) . . . . ?
C19A C14 C15A C16A 4.6(8) . . . . ?
C19B C14 C15B C16B -8.2(6) . . . . ?
C21 C9 C10 C11 -4.0(3) . . . . ?
C21 C9 C10 N2 174.92(14) . . . . ?
C21 C22 C23 C24 -0.8(3) . . . . ?
C22 C21 C26 C25 1.0(2) . . . . ?
C22 C23 C24 C25 1.1(3) . . . . ?
C23 C24 C25 C26 -0.4(3) . . . . ?
C24 C25 C26 C21 -0.6(3) . . . . ?
C26 C21 C22 C23 -0.3(2) . . . . ?
N1 B1 N2 C10 11.7(2) . . . . ?
N1 B1 N2 C13 -175.63(15) . . . . ?
N1 C1 C2 C3 -179.48(19) . . . . ?
N1 C1 C6 C5 178.97(15) . . . . ?
N1 C1 C6 C7 0.05(19) . . . . ?
N1 C8 C9 C10 4.0(2) . . . . ?
N1 C8 C9 C21 -175.47(14) . . . . ?
N2 B1 N1 C1 166.73(15) . . . . ?
N2 B1 N1 C8 -12.7(2) . . . . ?
N2 C10 C11 C12 1.11(19) . . . . ?
N2 C13 C14 C15A 162.9(4) . . . . ?
N2 C13 C14 C15B -166.5(3) . . . . ?
N2 C13 C14 C19A -25.5(4) . . . . ?
N2 C13 C14 C19B 24.5(4) . . . . ?
O1 C17 C18A C19A -178.9(4) . . . . ?
O1 C17 C18B C19B 171.4(4) . . . . ?
F1 B1 N1 C1 -74.5(2) . . . . ?
F1 B1 N1 C8 106.05(19) . . . . ?
F1 B1 N2 C10 -108.11(16) . . . . ?
F1 B1 N2 C13 64.6(2) . . . . ?
F2 B1 N1 C1 46.0(2) . . . . ?
F2 B1 N1 C8 -133.48(16) . . . . ?
F2 B1 N2 C10 130.96(15) . . . . ?
F2 B1 N2 C13 -56.3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT003_BbF5                
;
RESPONSE
A SIMU restraint was introduced to modeled a disordered phenyl ring.
;
_vrf_PLAT178_BbF5                
;
RESPONSE
A SIMU restraint was introduced to modeled a disordered phenyl ring.
;
_vrf_PLAT213_BbF5                
;
RESPONSE
The oxygen belongs to a methoxy fragment and its
thermal parameters are affected by the disordered phenyl to which it is
linked.
;
_vrf_PLAT241_BbF5                
;
RESPONSE
The oxygen belongs to a methoxy fragment and its
thermal parameters are affected by the disordered phenyl to which it is
linked.
;
_vrf_PLAT250_BbF5                
;
RESPONSE
The oxygen belongs to a methoxy fragment and its
thermal parameters are affected by the disordered phenyl to which it is
linked.
;
_vrf_PLAT301_BbF5                
;
RESPONSE
The structure presents a disordered phenyl ring with two
positions corresponding to two different H-bond pattern with F1 or F2. It
was modeled using SIMU restraint and PART 1-2 splitting.
;
_vrf_PLAT860_BbF5                
;
RESPONSE
The occupancies within the two parts for the disordered
phenyl were refined as a free variable.
;
_vrf_PLAT910_BbF5                
;
RESPONSE
Would correspond to a really intense reflection that was
not collected as its intensities was above the upper detection limit.
;
_vrf_PLAT912_BbF5                
;
RESPONSE
Would correspond to really intense reflections that were
not collected as their intensities were above the upper detection limit. A
fast scan was introduced in order to recuperate some of these reflections.
;
_exptl_crystal_recrystallization_method 
'Slow diffusion of heptane in a concentrated solution in dichloromethane'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BbF1
_database_code_depnum_ccdc_archive 'CCDC 1418613'
_audit_update_record             
;
2015-08-13 deposited with the CCDC.
2016-03-16 downloaded from the CCDC.
;
_audit_creation_date             2015-08-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            Bbf1
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H17 B F2 N2'
_chemical_formula_sum            'C25 H17 B F2 N2'
_chemical_formula_weight         394.21
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0140 0.0070 '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 0.0070 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0580 0.0410 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   12.2509(7)
_cell_length_b                   7.8383(4)
_cell_length_c                   39.829(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3824.6(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    100
_cell_measurement_theta_max      60.572
_cell_measurement_theta_min      3.687
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.883
_exptl_absorpt_coefficient_mu    0.489
_exptl_absorpt_correction_T_max  0.9286
_exptl_absorpt_correction_T_min  0.7635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1380 before and 0.0774 after correction.
The Ratio of minimum to maximum transmission is 0.8222.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
X-ray crystallographic data for BbF1 were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker Venture diffractometer equipped with a Photon 100 CMOS Detector,
a Helios MX optics and a Kappa goniometer. The crystal-to-detector distance 
was 4.0 cm, and the data collection was carried out in 1024 x 1024 pixel mode.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            38065
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.678
_diffrn_reflns_theta_min         1.930
_diffrn_ambient_temperature      100
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'Bruker Photon 100 CMOS Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'Metal Jet'
_diffrn_source_target            Ga
_diffrn_source_type              'Gallium Liquid Metal Jet Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3411
_reflns_number_total             4375
_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_cell_refinement       
;
SAINT (2013) V8.34A; Integration Software for Single Crystal Data.
 Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_collection       
'APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_reduction        
;
SAINT (2013) V8.34A; Integration Software for Single Crystal Data.
 Bruker AXS Inc., Madison, WI 53719-1173.
;
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4375
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0488
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0516P)²+2.2348P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1215
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C11(H11), C12(H12), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.50149(8) 0.02721(12) 0.64708(2) 0.0243(2) Uani 1 1 d . . . . .
F2 F 0.50346(8) 0.27551(13) 0.67686(2) 0.0251(2) Uani 1 1 d . . . . .
N1 N 0.47846(11) 0.29195(17) 0.61725(3) 0.0183(3) Uani 1 1 d . . . . .
N2 N 0.33132(11) 0.17663(17) 0.65376(3) 0.0182(3) Uani 1 1 d . . . . .
C1 C 0.57387(13) 0.3699(2) 0.60774(4) 0.0189(3) Uani 1 1 d . . . . .
C2 C 0.67413(13) 0.3812(2) 0.62464(4) 0.0222(4) Uani 1 1 d . . . . .
H2 H 0.6842 0.3304 0.6461 0.027 Uiso 1 1 calc R . . . .
C3 C 0.75718(15) 0.4684(2) 0.60907(4) 0.0254(4) Uani 1 1 d . . . . .
H3 H 0.8258 0.4775 0.6200 0.030 Uiso 1 1 calc R . . . .
C4 C 0.74335(14) 0.5451(2) 0.57710(4) 0.0247(4) Uani 1 1 d . . . . .
H4 H 0.8028 0.6040 0.5671 0.030 Uiso 1 1 calc R . . . .
C5 C 0.64592(14) 0.5359(2) 0.56043(4) 0.0229(4) Uani 1 1 d . . . . .
H5 H 0.6370 0.5890 0.5392 0.028 Uiso 1 1 calc R . . . .
C6 C 0.55860(13) 0.4457(2) 0.57545(4) 0.0195(3) Uani 1 1 d . . . . .
C7 C 0.45026(13) 0.4110(2) 0.56589(4) 0.0200(3) Uani 1 1 d . . . . .
H7 H 0.4158 0.4455 0.5456 0.024 Uiso 1 1 calc R . . . .
C8 C 0.40297(13) 0.3164(2) 0.59176(4) 0.0180(3) Uani 1 1 d . . . . .
C9 C 0.29250(13) 0.2638(2) 0.59621(4) 0.0180(3) Uani 1 1 d . . . . .
C10 C 0.25877(13) 0.1990(2) 0.62676(4) 0.0180(3) Uani 1 1 d . . . . .
C11 C 0.15196(13) 0.1543(2) 0.63835(4) 0.0202(3) Uani 1 1 d . . . . .
H11 H 0.0870 0.1528 0.6253 0.024 Uiso 1 1 calc R . . . .
C12 C 0.16072(14) 0.1143(2) 0.67144(4) 0.0226(4) Uani 1 1 d . . . . .
H12 H 0.1023 0.0830 0.6859 0.027 Uiso 1 1 calc R . . . .
C13 C 0.27294(13) 0.1274(2) 0.68074(4) 0.0199(3) Uani 1 1 d . . . . .
C14 C 0.31434(14) 0.0959(2) 0.71481(4) 0.0215(3) Uani 1 1 d . . . . .
C15 C 0.24619(16) 0.1437(2) 0.74136(4) 0.0278(4) Uani 1 1 d . . . . .
H15 H 0.1770 0.1932 0.7368 0.033 Uiso 1 1 calc R . . . .
C16 C 0.27879(17) 0.1192(3) 0.77439(4) 0.0338(5) Uani 1 1 d . . . . .
H16 H 0.2328 0.1546 0.7923 0.041 Uiso 1 1 calc R . . . .
C17 C 0.37834(17) 0.0433(2) 0.78120(4) 0.0322(4) Uani 1 1 d . . . . .
H17 H 0.4006 0.0262 0.8038 0.039 Uiso 1 1 calc R . . . .
C18 C 0.44541(15) -0.0077(2) 0.75508(4) 0.0268(4) Uani 1 1 d . . . . .
H18 H 0.5133 -0.0610 0.7599 0.032 Uiso 1 1 calc R . . . .
C19 C 0.41463(14) 0.0183(2) 0.72193(4) 0.0234(4) Uani 1 1 d . . . . .
H19 H 0.4614 -0.0164 0.7042 0.028 Uiso 1 1 calc R . . . .
C20 C 0.21503(13) 0.2851(2) 0.56795(4) 0.0188(3) Uani 1 1 d . . . . .
C21 C 0.24435(14) 0.2269(2) 0.53596(4) 0.0208(3) Uani 1 1 d . . . . .
H21 H 0.3139 0.1761 0.5326 0.025 Uiso 1 1 calc R . . . .
C22 C 0.17238(15) 0.2428(2) 0.50912(4) 0.0244(4) Uani 1 1 d . . . . .
H22 H 0.1933 0.2040 0.4874 0.029 Uiso 1 1 calc R . . . .
C23 C 0.07061(15) 0.3147(2) 0.51389(4) 0.0275(4) Uani 1 1 d . . . . .
H23 H 0.0211 0.3238 0.4956 0.033 Uiso 1 1 calc R . . . .
C24 C 0.04080(15) 0.3737(2) 0.54558(4) 0.0261(4) Uani 1 1 d . . . . .
H24 H -0.0291 0.4236 0.5489 0.031 Uiso 1 1 calc R . . . .
C25 C 0.11253(13) 0.3601(2) 0.57239(4) 0.0213(4) Uani 1 1 d . . . . .
H25 H 0.0919 0.4020 0.5939 0.026 Uiso 1 1 calc R . . . .
B1 B 0.45834(15) 0.1915(2) 0.64982(4) 0.0197(4) 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 B1 1.397(2) . ?
F2 B1 1.378(2) . ?
N1 C1 1.372(2) . ?
N1 C8 1.3865(19) . ?
N1 B1 1.537(2) . ?
N2 C10 1.4061(19) . ?
N2 C13 1.347(2) . ?
N2 B1 1.568(2) . ?
C1 C2 1.403(2) . ?
C1 C6 1.429(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.419(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.368(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.415(2) . ?
C6 C7 1.407(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.396(2) . ?
C8 C9 1.426(2) . ?
C9 C10 1.382(2) . ?
C9 C20 1.482(2) . ?
C10 C11 1.431(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.359(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.428(2) . ?
C13 C14 1.470(2) . ?
C14 C15 1.398(2) . ?
C14 C19 1.400(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.400(2) . ?
C20 C25 1.398(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(2) . ?
C25 H25 0.9500 . ?

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 C8 107.74(13) . . ?
C1 N1 B1 126.69(13) . . ?
C8 N1 B1 125.56(13) . . ?
C10 N2 B1 122.77(13) . . ?
C13 N2 C10 108.07(13) . . ?
C13 N2 B1 128.90(13) . . ?
N1 C1 C2 129.88(15) . . ?
N1 C1 C6 108.78(14) . . ?
C2 C1 C6 121.34(15) . . ?
C1 C2 H2 121.2 . . ?
C3 C2 C1 117.60(15) . . ?
C3 C2 H2 121.2 . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.85(16) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.15(16) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.77(16) . . ?
C6 C5 H5 120.6 . . ?
C5 C6 C1 119.28(15) . . ?
C7 C6 C1 106.67(14) . . ?
C7 C6 C5 134.04(15) . . ?
C6 C7 H7 126.4 . . ?
C8 C7 C6 107.11(14) . . ?
C8 C7 H7 126.4 . . ?
N1 C8 C7 109.70(14) . . ?
N1 C8 C9 120.17(14) . . ?
C7 C8 C9 129.73(14) . . ?
C8 C9 C20 118.77(14) . . ?
C10 C9 C8 119.95(14) . . ?
C10 C9 C20 121.25(14) . . ?
N2 C10 C11 107.51(13) . . ?
C9 C10 N2 122.03(14) . . ?
C9 C10 C11 130.34(14) . . ?
C10 C11 H11 126.4 . . ?
C12 C11 C10 107.27(14) . . ?
C12 C11 H11 126.4 . . ?
C11 C12 H12 125.9 . . ?
C11 C12 C13 108.13(14) . . ?
C13 C12 H12 125.9 . . ?
N2 C13 C12 108.96(14) . . ?
N2 C13 C14 126.97(15) . . ?
C12 C13 C14 124.05(14) . . ?
C15 C14 C13 116.55(15) . . ?
C15 C14 C19 119.16(15) . . ?
C19 C14 C13 124.26(15) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.52(17) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 119.92(17) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 119.98(16) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.74(17) . . ?
C19 C18 H18 119.6 . . ?
C14 C19 H19 120.2 . . ?
C18 C19 C14 119.65(16) . . ?
C18 C19 H19 120.2 . . ?
C21 C20 C9 119.37(14) . . ?
C25 C20 C9 121.77(14) . . ?
C25 C20 C21 118.86(15) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.50(16) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.17(16) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.79(15) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.39(16) . . ?
C25 C24 H24 119.8 . . ?
C20 C25 H25 119.9 . . ?
C24 C25 C20 120.26(15) . . ?
C24 C25 H25 119.9 . . ?
F1 B1 N1 110.21(13) . . ?
F1 B1 N2 108.34(14) . . ?
F2 B1 F1 110.48(14) . . ?
F2 B1 N1 110.53(14) . . ?
F2 B1 N2 110.82(14) . . ?
N1 B1 N2 106.36(13) . . ?

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
N1 C1 C2 C3 -179.96(16) . . . . ?
N1 C1 C6 C5 179.27(14) . . . . ?
N1 C1 C6 C7 0.22(18) . . . . ?
N1 C8 C9 C10 4.3(2) . . . . ?
N1 C8 C9 C20 -177.42(14) . . . . ?
N2 C10 C11 C12 2.56(19) . . . . ?
N2 C13 C14 C15 143.51(17) . . . . ?
N2 C13 C14 C19 -38.2(3) . . . . ?
C1 N1 C8 C7 -0.23(18) . . . . ?
C1 N1 C8 C9 -173.61(14) . . . . ?
C1 N1 B1 F1 -79.30(19) . . . . ?
C1 N1 B1 F2 43.1(2) . . . . ?
C1 N1 B1 N2 163.47(14) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
C1 C6 C7 C8 -0.35(18) . . . . ?
C2 C1 C6 C5 -0.9(2) . . . . ?
C2 C1 C6 C7 -179.93(15) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C3 C4 C5 C6 -0.9(3) . . . . ?
C4 C5 C6 C1 1.2(2) . . . . ?
C4 C5 C6 C7 179.93(17) . . . . ?
C5 C6 C7 C8 -179.20(17) . . . . ?
C6 C1 C2 C3 0.2(2) . . . . ?
C6 C7 C8 N1 0.36(18) . . . . ?
C6 C7 C8 C9 172.92(16) . . . . ?
C7 C8 C9 C10 -167.54(16) . . . . ?
C7 C8 C9 C20 10.7(3) . . . . ?
C8 N1 C1 C2 -179.83(16) . . . . ?
C8 N1 C1 C6 0.01(17) . . . . ?
C8 N1 B1 F1 99.17(18) . . . . ?
C8 N1 B1 F2 -138.42(15) . . . . ?
C8 N1 B1 N2 -18.1(2) . . . . ?
C8 C9 C10 N2 -2.3(2) . . . . ?
C8 C9 C10 C11 173.05(16) . . . . ?
C8 C9 C20 C21 49.3(2) . . . . ?
C8 C9 C20 C25 -131.47(17) . . . . ?
C9 C10 C11 C12 -173.35(17) . . . . ?
C9 C20 C21 C22 178.96(15) . . . . ?
C9 C20 C25 C24 -178.20(15) . . . . ?
C10 N2 C13 C12 0.93(18) . . . . ?
C10 N2 C13 C14 -177.46(15) . . . . ?
C10 N2 B1 F1 -98.94(17) . . . . ?
C10 N2 B1 F2 139.71(14) . . . . ?
C10 N2 B1 N1 19.5(2) . . . . ?
C10 C9 C20 C21 -132.52(17) . . . . ?
C10 C9 C20 C25 46.7(2) . . . . ?
C10 C11 C12 C13 -2.00(19) . . . . ?
C11 C12 C13 N2 0.70(19) . . . . ?
C11 C12 C13 C14 179.14(16) . . . . ?
C12 C13 C14 C15 -34.6(2) . . . . ?
C12 C13 C14 C19 143.60(18) . . . . ?
C13 N2 C10 C9 174.19(15) . . . . ?
C13 N2 C10 C11 -2.14(18) . . . . ?
C13 N2 B1 F1 74.4(2) . . . . ?
C13 N2 B1 F2 -46.9(2) . . . . ?
C13 N2 B1 N1 -167.10(15) . . . . ?
C13 C14 C15 C16 -179.76(17) . . . . ?
C13 C14 C19 C18 -179.13(16) . . . . ?
C14 C15 C16 C17 -1.6(3) . . . . ?
C15 C14 C19 C18 -0.9(3) . . . . ?
C15 C16 C17 C18 0.2(3) . . . . ?
C16 C17 C18 C19 0.8(3) . . . . ?
C17 C18 C19 C14 -0.4(3) . . . . ?
C19 C14 C15 C16 1.9(3) . . . . ?
C20 C9 C10 N2 179.46(14) . . . . ?
C20 C9 C10 C11 -5.1(3) . . . . ?
C20 C21 C22 C23 -0.7(3) . . . . ?
C21 C20 C25 C24 1.1(2) . . . . ?
C21 C22 C23 C24 1.0(3) . . . . ?
C22 C23 C24 C25 -0.3(3) . . . . ?
C23 C24 C25 C20 -0.8(3) . . . . ?
C25 C20 C21 C22 -0.3(2) . . . . ?
B1 N1 C1 C2 -1.1(3) . . . . ?
B1 N1 C1 C6 178.70(14) . . . . ?
B1 N1 C8 C7 -178.94(15) . . . . ?
B1 N1 C8 C9 7.7(2) . . . . ?
B1 N2 C10 C9 -11.2(2) . . . . ?
B1 N2 C10 C11 172.43(14) . . . . ?
B1 N2 C13 C12 -173.21(15) . . . . ?
B1 N2 C13 C14 8.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT906_BbF1                
;
RESPONSE
It only concerns the low intensity reflections group and thus 
only weekly affects the model.
;
_vrf_PLAT912_BbF1                
;
RESPONSE
Would correspond to really intense reflections that were not collected
as their intensities were above the upper detection limit.
A fast scan was introduced in order to recuperate some of these reflections.
;
_exptl_crystal_recrystallization_method 
'Slow diffusion of hexane in a concentrated chloroform d1 solution'
_exptl_crystal_preparation       Luminescent
