# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_qhw
_database_code_depnum_ccdc_archive 'CCDC 2053912'
loop_
_audit_author_name
_audit_author_address
'Qinghua Wu'
;Anhui Normal University
China
;
_audit_update_record             
;
2021-01-05 deposited with the CCDC.	2021-08-25 downloaded from the CCDC.
;
_audit_creation_date             2020-09-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H44 B2 F4 N4 O2'
_chemical_formula_sum            'C50 H44 B2 F4 N4 O2'
_chemical_formula_weight         830.51
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   15.4942(8)
_cell_length_b                   12.4379(8)
_cell_length_c                   25.9022(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4991.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9084
_cell_measurement_temperature    298
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      2.62
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  26.82
_exptl_absorpt_correction_T_min  2.62
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1002
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            131551
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.548
_diffrn_reflns_theta_min         1.572
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4178
_reflns_number_total             5589
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         5589
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0846
_refine_ls_restrained_S_all      1.103
_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)+(0.1717P)²+2.9725P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2539
_refine_ls_wR_factor_ref         0.2974
_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:
 C14(H14), C6(H6), C15(H15), C7(H7), C10(H10), C19(H19), C4(H4), C9(H9),
 C21(H21), C3(H3)
2.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C23(H23A,H23B,H23C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
F2 F 0.07436(9) 0.58540(13) 0.66716(6) 0.0457(4) Uani 1 1 d . . . . .
F1 F 0.12727(11) 0.75114(13) 0.64839(6) 0.0522(5) Uani 1 1 d . . . . .
N2 N 0.11701(13) 0.70045(16) 0.73803(8) 0.0379(5) Uani 1 1 d . . . . .
N1 N 0.22725(13) 0.61691(17) 0.67844(8) 0.0403(5) Uani 1 1 d . . . . .
O1 O 0.1500(2) 0.4033(2) 0.44927(10) 0.0876(9) Uani 1 1 d . . . . .
C13 C 0.18362(16) 0.7190(2) 0.77291(10) 0.0409(5) Uani 1 1 d . . . . .
C16 C 0.04185(16) 0.7263(2) 0.76253(9) 0.0397(5) Uani 1 1 d . . . . .
C12 C 0.26938(16) 0.6918(2) 0.76143(10) 0.0418(6) Uani 1 1 d . . . . .
C5 C 0.22867(17) 0.5184(2) 0.59265(10) 0.0456(6) Uani 1 1 d . . . . .
C18 C 0.38079(17) 0.8208(2) 0.79172(11) 0.0487(6) Uani 1 1 d . . . . .
C17 C 0.33975(17) 0.7201(2) 0.79797(11) 0.0448(6) Uani 1 1 d . . . . .
C14 C 0.14866(18) 0.7583(2) 0.81922(11) 0.0483(6) Uani 1 1 d . . . . .
H14 H 0.1792 0.7782 0.8486 0.058 Uiso 1 1 calc R U . . .
C6 C 0.2565(2) 0.4200(3) 0.57281(12) 0.0565(7) Uani 1 1 d . . . . .
H6 H 0.2944 0.3779 0.5919 0.068 Uiso 1 1 calc R U . . .
C11 C 0.28929(17) 0.6386(2) 0.71611(10) 0.0443(6) Uani 1 1 d . . . . .
C15 C 0.06090(19) 0.7618(2) 0.81285(11) 0.0505(7) Uani 1 1 d . . . . .
H15 H 0.0209 0.7837 0.8375 0.061 Uiso 1 1 calc R U . . .
C8 C 0.26575(17) 0.5553(2) 0.64154(10) 0.0453(6) Uani 1 1 d . . . . .
C24 C 0.3521(2) 0.8992(3) 0.75157(16) 0.0657(9) Uani 1 1 d . . . . .
H24A H 0.3589 0.8678 0.7180 0.098 Uiso 1 1 calc R U . . .
H24B H 0.3864 0.9632 0.7539 0.098 Uiso 1 1 calc R U . . .
H24C H 0.2925 0.9168 0.7570 0.098 Uiso 1 1 calc R U . . .
C7 C 0.2286(2) 0.3842(3) 0.52541(12) 0.0613(8) Uani 1 1 d . . . . .
H7 H 0.2475 0.3181 0.5130 0.074 Uiso 1 1 calc R U . . .
C10 C 0.3676(2) 0.5881(3) 0.70147(13) 0.0601(8) Uani 1 1 d . . . . .
H10 H 0.4196 0.5908 0.7193 0.072 Uiso 1 1 calc R U . . .
C20 C 0.4779(2) 0.7754(3) 0.86150(15) 0.0680(9) Uani 1 1 d . . . . .
C19 C 0.4493(2) 0.8453(3) 0.82404(14) 0.0617(8) Uani 1 1 d . . . . .
H19 H 0.4769 0.9112 0.8203 0.074 Uiso 1 1 calc R U . . .
C22 C 0.3655(2) 0.6491(2) 0.83641(13) 0.0584(8) Uani 1 1 d . . . . .
C4 C 0.1725(2) 0.5798(3) 0.56277(11) 0.0556(7) Uani 1 1 d . . . . .
H4 H 0.1530 0.6456 0.5752 0.067 Uiso 1 1 calc R U . . .
C9 C 0.3525(2) 0.5351(3) 0.65675(13) 0.0603(8) Uani 1 1 d . . . . .
H9 H 0.3921 0.4928 0.6390 0.072 Uiso 1 1 calc R U . . .
C21 C 0.4355(2) 0.6784(3) 0.86716(15) 0.0719(10) Uani 1 1 d . . . . .
H21 H 0.4544 0.6308 0.8924 0.086 Uiso 1 1 calc R U . . .
B1 B 0.13330(18) 0.6627(2) 0.68105(11) 0.0385(6) Uani 1 1 d . . . . .
C2 C 0.1725(2) 0.4458(3) 0.49598(11) 0.0619(8) Uani 1 1 d . . . . .
C3 C 0.1450(2) 0.5439(3) 0.51455(12) 0.0645(9) Uani 1 1 d . . . . .
H3 H 0.1081 0.5863 0.4948 0.077 Uiso 1 1 calc R U . . .
C25 C 0.5556(3) 0.8014(5) 0.8954(2) 0.1119(19) Uani 1 1 d . . . . .
H25A H 0.6028 0.7551 0.8864 0.168 Uiso 1 1 calc R U . . .
H25B H 0.5407 0.7905 0.9310 0.168 Uiso 1 1 calc R U . . .
H25C H 0.5722 0.8749 0.8902 0.168 Uiso 1 1 calc R U . . .
C23 C 0.3207(4) 0.5416(3) 0.8442(2) 0.0969(16) Uani 1 1 d . . . . .
H23A H 0.2596 0.5529 0.8475 0.145 Uiso 1 1 calc R U . . .
H23B H 0.3422 0.5080 0.8750 0.145 Uiso 1 1 calc R U . . .
H23C H 0.3318 0.4960 0.8151 0.145 Uiso 1 1 calc R U . . .
C1 C 0.0939(4) 0.4653(5) 0.41757(18) 0.120(2) Uani 1 1 d . . . . .
H1A H 0.0854 0.4291 0.3852 0.180 Uiso 1 1 calc R U . . .
H1B H 0.1191 0.5347 0.4115 0.180 Uiso 1 1 calc R U . . .
H1C H 0.0393 0.4740 0.4346 0.180 Uiso 1 1 calc R 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
F2 B1 1.374(3) . ?
F1 B1 1.390(3) . ?
N2 C13 1.391(3) . ?
N2 C16 1.365(3) . ?
N2 B1 1.569(3) . ?
N1 C11 1.396(3) . ?
N1 C8 1.363(3) . ?
N1 B1 1.565(3) . ?
O1 C2 1.365(4) . ?
O1 C1 1.423(5) . ?
C13 C12 1.403(4) . ?
C13 C14 1.404(4) . ?
C16 C16 1.450(5) 3_556 ?
C16 C15 1.407(4) . ?
C12 C17 1.486(3) . ?
C12 C11 1.382(4) . ?
C5 C6 1.397(4) . ?
C5 C8 1.464(4) . ?
C5 C4 1.393(4) . ?
C18 C17 1.414(4) . ?
C18 C24 1.493(5) . ?
C18 C19 1.386(4) . ?
C17 C22 1.390(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.370(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.376(4) . ?
C11 C10 1.418(4) . ?
C15 H15 0.9300 . ?
C8 C9 1.423(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C7 H7 0.9300 . ?
C7 C2 1.387(5) . ?
C10 H10 0.9300 . ?
C10 C9 1.353(5) . ?
C20 C19 1.376(5) . ?
C20 C21 1.381(6) . ?
C20 C25 1.525(5) . ?
C19 H19 0.9300 . ?
C22 C21 1.394(4) . ?
C22 C23 1.520(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.393(5) . ?
C9 H9 0.9300 . ?
C21 H21 0.9300 . ?
C2 C3 1.380(5) . ?
C3 H3 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?

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
C13 N2 B1 122.8(2) . . ?
C16 N2 C13 107.0(2) . . ?
C16 N2 B1 130.2(2) . . ?
C11 N1 B1 122.7(2) . . ?
C8 N1 C11 107.3(2) . . ?
C8 N1 B1 130.0(2) . . ?
C2 O1 C1 117.2(3) . . ?
N2 C13 C12 121.6(2) . . ?
N2 C13 C14 109.1(2) . . ?
C12 C13 C14 129.1(2) . . ?
N2 C16 C16 123.7(3) . 3_556 ?
N2 C16 C15 109.0(2) . . ?
C15 C16 C16 127.0(3) . 3_556 ?
C13 C12 C17 120.2(2) . . ?
C11 C12 C13 120.5(2) . . ?
C11 C12 C17 119.4(2) . . ?
C6 C5 C8 118.2(3) . . ?
C4 C5 C6 118.0(3) . . ?
C4 C5 C8 123.7(3) . . ?
C17 C18 C24 121.6(3) . . ?
C19 C18 C17 118.0(3) . . ?
C19 C18 C24 120.4(3) . . ?
C18 C17 C12 117.8(2) . . ?
C22 C17 C12 121.1(2) . . ?
C22 C17 C18 121.1(3) . . ?
C13 C14 H14 126.5 . . ?
C15 C14 C13 106.9(2) . . ?
C15 C14 H14 126.5 . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.0(3) . . ?
C7 C6 H6 119.5 . . ?
N1 C11 C10 108.5(2) . . ?
C12 C11 N1 122.2(2) . . ?
C12 C11 C10 129.0(3) . . ?
C16 C15 H15 126.0 . . ?
C14 C15 C16 108.0(2) . . ?
C14 C15 H15 126.0 . . ?
N1 C8 C5 127.7(2) . . ?
N1 C8 C9 108.6(2) . . ?
C9 C8 C5 123.7(3) . . ?
C18 C24 H24A 109.5 . . ?
C18 C24 H24B 109.5 . . ?
C18 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C2 120.6(3) . . ?
C2 C7 H7 119.7 . . ?
C11 C10 H10 126.4 . . ?
C9 C10 C11 107.3(3) . . ?
C9 C10 H10 126.4 . . ?
C19 C20 C21 118.3(3) . . ?
C19 C20 C25 121.8(4) . . ?
C21 C20 C25 119.9(4) . . ?
C18 C19 H19 118.9 . . ?
C20 C19 C18 122.3(3) . . ?
C20 C19 H19 118.9 . . ?
C17 C22 C21 117.8(3) . . ?
C17 C22 C23 121.5(3) . . ?
C21 C22 C23 120.6(3) . . ?
C5 C4 H4 119.5 . . ?
C5 C4 C3 120.9(3) . . ?
C3 C4 H4 119.5 . . ?
C8 C9 H9 125.8 . . ?
C10 C9 C8 108.3(3) . . ?
C10 C9 H9 125.8 . . ?
C20 C21 C22 122.5(3) . . ?
C20 C21 H21 118.8 . . ?
C22 C21 H21 118.8 . . ?
F2 B1 F1 110.5(2) . . ?
F2 B1 N2 110.4(2) . . ?
F2 B1 N1 110.6(2) . . ?
F1 B1 N2 109.0(2) . . ?
F1 B1 N1 108.9(2) . . ?
N1 B1 N2 107.41(19) . . ?
O1 C2 C7 115.7(3) . . ?
O1 C2 C3 124.9(3) . . ?
C3 C2 C7 119.4(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 C4 120.1(3) . . ?
C2 C3 H3 119.9 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

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
N2 C13 C12 C17 175.5(2) . . . . ?
N2 C13 C12 C11 -4.5(4) . . . . ?
N2 C13 C14 C15 1.1(3) . . . . ?
N2 C16 C15 C14 0.4(3) . . . . ?
N1 C11 C10 C9 -1.4(4) . . . . ?
N1 C8 C9 C10 -2.6(4) . . . . ?
O1 C2 C3 C4 -179.6(4) . . . . ?
C13 N2 C16 C16 174.67(15) . . . 3_556 ?
C13 N2 C16 C15 0.3(3) . . . . ?
C13 N2 B1 F2 138.5(2) . . . . ?
C13 N2 B1 F1 -100.0(3) . . . . ?
C13 N2 B1 N1 17.9(3) . . . . ?
C13 C12 C17 C18 -90.1(3) . . . . ?
C13 C12 C17 C22 91.1(3) . . . . ?
C13 C12 C11 N1 4.9(4) . . . . ?
C13 C12 C11 C10 -167.9(3) . . . . ?
C13 C14 C15 C16 -0.9(3) . . . . ?
C16 N2 C13 C12 174.5(2) . . . . ?
C16 N2 C13 C14 -0.8(3) . . . . ?
C16 N2 B1 F2 -45.1(3) . . . . ?
C16 N2 B1 F1 76.3(3) . . . . ?
C16 N2 B1 N1 -165.8(2) . . . . ?
C16 C16 C15 C14 -173.8(2) 3_556 . . . ?
C12 C13 C14 C15 -173.8(3) . . . . ?
C12 C17 C22 C21 176.1(3) . . . . ?
C12 C17 C22 C23 -2.5(6) . . . . ?
C12 C11 C10 C9 172.1(3) . . . . ?
C5 C6 C7 C2 0.5(5) . . . . ?
C5 C8 C9 C10 174.7(3) . . . . ?
C5 C4 C3 C2 0.9(6) . . . . ?
C18 C17 C22 C21 -2.7(5) . . . . ?
C18 C17 C22 C23 178.7(4) . . . . ?
C17 C12 C11 N1 -175.1(2) . . . . ?
C17 C12 C11 C10 12.1(4) . . . . ?
C17 C18 C19 C20 -0.1(5) . . . . ?
C17 C22 C21 C20 1.7(6) . . . . ?
C14 C13 C12 C17 -10.2(4) . . . . ?
C14 C13 C12 C11 169.8(3) . . . . ?
C6 C5 C8 N1 -149.0(3) . . . . ?
C6 C5 C8 C9 34.3(4) . . . . ?
C6 C5 C4 C3 -0.1(5) . . . . ?
C6 C7 C2 O1 179.1(3) . . . . ?
C6 C7 C2 C3 0.3(6) . . . . ?
C11 N1 C8 C5 -175.5(3) . . . . ?
C11 N1 C8 C9 1.7(3) . . . . ?
C11 N1 B1 F2 -138.0(2) . . . . ?
C11 N1 B1 F1 100.4(3) . . . . ?
C11 N1 B1 N2 -17.5(3) . . . . ?
C11 C12 C17 C18 89.8(3) . . . . ?
C11 C12 C17 C22 -89.0(4) . . . . ?
C11 C10 C9 C8 2.4(4) . . . . ?
C8 N1 C11 C12 -174.3(2) . . . . ?
C8 N1 C11 C10 -0.2(3) . . . . ?
C8 N1 B1 F2 44.4(3) . . . . ?
C8 N1 B1 F1 -77.1(3) . . . . ?
C8 N1 B1 N2 165.0(2) . . . . ?
C8 C5 C6 C7 -175.6(3) . . . . ?
C8 C5 C4 C3 174.6(3) . . . . ?
C24 C18 C17 C12 3.0(4) . . . . ?
C24 C18 C17 C22 -178.2(3) . . . . ?
C24 C18 C19 C20 -180.0(3) . . . . ?
C7 C2 C3 C4 -1.0(6) . . . . ?
C19 C18 C17 C12 -176.8(3) . . . . ?
C19 C18 C17 C22 2.0(4) . . . . ?
C19 C20 C21 C22 0.1(6) . . . . ?
C4 C5 C6 C7 -0.6(5) . . . . ?
C4 C5 C8 N1 36.3(4) . . . . ?
C4 C5 C8 C9 -140.4(3) . . . . ?
C21 C20 C19 C18 -0.9(6) . . . . ?
B1 N2 C13 C12 -8.4(4) . . . . ?
B1 N2 C13 C14 176.2(2) . . . . ?
B1 N2 C16 C16 -2.1(3) . . . 3_556 ?
B1 N2 C16 C15 -176.5(2) . . . . ?
B1 N1 C11 C12 7.7(4) . . . . ?
B1 N1 C11 C10 -178.2(2) . . . . ?
B1 N1 C8 C5 2.4(4) . . . . ?
B1 N1 C8 C9 179.5(3) . . . . ?
C25 C20 C19 C18 177.6(4) . . . . ?
C25 C20 C21 C22 -178.4(4) . . . . ?
C23 C22 C21 C20 -179.7(4) . . . . ?
C1 O1 C2 C7 -178.8(5) . . . . ?
C1 O1 C2 C3 -0.1(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.415 -0.816 0.000 524.3 166.6 ?
2 -0.455 0.523 0.500 524.3 166.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_0626f
_database_code_depnum_ccdc_archive 'CCDC 2095140'
loop_
_audit_author_name
_audit_author_address
'Zhengxin Kang'
;Anhui Normal University
China
;
_audit_update_record             
;
2021-07-08 deposited with the CCDC.	2021-08-25 downloaded from the CCDC.
;
_audit_creation_date             2020-06-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H30 B2 Cl2 F4 N4'
_chemical_formula_sum            'C36 H30 B2 Cl2 F4 N4'
_chemical_formula_weight         687.16
_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 0.0033 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   15.1048(5)
_cell_length_b                   12.2629(4)
_cell_length_c                   18.3629(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3401.34(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.92
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.245
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1094
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39671
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.535
_diffrn_reflns_theta_min         3.082
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3153
_reflns_number_total             3874
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3874
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0713
_refine_ls_restrained_S_all      1.110
_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)+(0.0387P)²+2.5083P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.1492
_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:
 C23(H23), C16(H16), C17(H17), C21(H21), C11(H11), C12(H12)
2.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Cl2 Cl 0.77859(5) 0.09234(7) 0.96218(4) 0.0808(3) Uani 1 1 d . . . . .
F4 F 0.92453(9) 0.16976(12) 0.85496(8) 0.0592(4) Uani 1 1 d . . . . .
F5 F 0.86186(10) 0.33031(12) 0.88876(7) 0.0610(4) Uani 1 1 d . . . . .
N004 N 0.88037(11) 0.29428(14) 0.76030(10) 0.0414(4) Uani 1 1 d . . . . .
N005 N 0.76793(12) 0.19537(15) 0.83476(10) 0.0456(4) Uani 1 1 d . . . . .
C19 C 0.65797(13) 0.29860(17) 0.66345(12) 0.0428(5) Uani 1 1 d . . . . .
C14 C 0.72793(13) 0.27557(17) 0.71854(12) 0.0428(5) Uani 1 1 d . . . . .
C15 C 0.81523(13) 0.30931(17) 0.70792(12) 0.0431(5) Uani 1 1 d . . . . .
C20 C 0.60775(14) 0.39412(18) 0.67004(13) 0.0471(5) Uani 1 1 d . . . . .
C13 C 0.70565(14) 0.21698(19) 0.78091(13) 0.0490(5) Uani 1 1 d . . . . .
C18 C 0.95832(13) 0.32559(18) 0.73000(12) 0.0451(5) Uani 1 1 d . . . . .
C24 C 0.64050(15) 0.22455(19) 0.60775(13) 0.0502(5) Uani 1 1 d . . . . .
C23 C 0.56975(17) 0.2447(2) 0.56121(14) 0.0573(6) Uani 1 1 d . . . . .
H23 H 0.5573 0.1948 0.5244 0.069 Uiso 1 1 calc R U . . .
C16 C 0.85454(15) 0.3517(2) 0.64478(13) 0.0506(5) Uani 1 1 d . . . . .
H16 H 0.8257 0.3701 0.6018 0.061 Uiso 1 1 calc R U . . .
C17 C 0.94334(15) 0.3608(2) 0.65831(14) 0.0557(6) Uani 1 1 d . . . . .
H17 H 0.9860 0.3858 0.6259 0.067 Uiso 1 1 calc R U . . .
C21 C 0.53824(15) 0.4102(2) 0.62119(14) 0.0564(6) Uani 1 1 d . . . . .
H21 H 0.5047 0.4736 0.6249 0.068 Uiso 1 1 calc R U . . .
C22 C 0.51744(16) 0.3362(2) 0.56788(14) 0.0574(6) Uani 1 1 d . . . . .
C10 C 0.72748(16) 0.1340(2) 0.88469(14) 0.0579(6) Uani 1 1 d . . . . .
B00J B 0.86275(16) 0.2474(2) 0.83805(13) 0.0436(5) Uani 1 1 d . . . . .
C26 C 0.62764(19) 0.4778(2) 0.72810(16) 0.0695(8) Uani 1 1 d . . . . .
H26A H 0.6186 0.4461 0.7753 0.104 Uiso 1 1 calc R U . . .
H26B H 0.5889 0.5393 0.7223 0.104 Uiso 1 1 calc R U . . .
H26C H 0.6880 0.5014 0.7237 0.104 Uiso 1 1 calc R U . . .
C11 C 0.63975(19) 0.1131(3) 0.86524(18) 0.0788(9) Uani 1 1 d . . . . .
H11 H 0.5988 0.0718 0.8911 0.095 Uiso 1 1 calc R U . . .
C12 C 0.62619(17) 0.1656(3) 0.80051(17) 0.0709(8) Uani 1 1 d . . . . .
H12 H 0.5736 0.1669 0.7742 0.085 Uiso 1 1 calc R U . . .
C25 C 0.6980(2) 0.1252(2) 0.5960(2) 0.0823(9) Uani 1 1 d . . . . .
H25A H 0.7584 0.1477 0.5892 0.123 Uiso 1 1 calc R U . . .
H25B H 0.6782 0.0867 0.5535 0.123 Uiso 1 1 calc R U . . .
H25C H 0.6941 0.0783 0.6377 0.123 Uiso 1 1 calc R U . . .
C27 C 0.4396(2) 0.3538(3) 0.51704(19) 0.0896(10) Uani 1 1 d . . . . .
H27A H 0.4340 0.4301 0.5062 0.134 Uiso 1 1 calc R U . . .
H27B H 0.3863 0.3285 0.5400 0.134 Uiso 1 1 calc R U . . .
H27C H 0.4491 0.3141 0.4727 0.134 Uiso 1 1 calc R 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
Cl2 C10 1.698(3) . ?
F4 B00J 1.369(3) . ?
F5 B00J 1.379(3) . ?
N004 C15 1.388(3) . ?
N004 C18 1.358(3) . ?
N004 B00J 1.562(3) . ?
N005 C13 1.390(3) . ?
N005 C10 1.334(3) . ?
N005 B00J 1.569(3) . ?
C19 C14 1.490(3) . ?
C19 C20 1.401(3) . ?
C19 C24 1.393(3) . ?
C14 C15 1.396(3) . ?
C14 C13 1.393(3) . ?
C15 C16 1.402(3) . ?
C20 C21 1.395(3) . ?
C20 C26 1.510(3) . ?
C13 C12 1.403(3) . ?
C18 C18 1.458(4) 3_756 ?
C18 C17 1.404(3) . ?
C24 C23 1.391(3) . ?
C24 C25 1.512(3) . ?
C23 H23 0.9300 . ?
C23 C22 1.378(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.369(3) . ?
C17 H17 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.371(4) . ?
C22 C27 1.517(4) . ?
C10 C11 1.396(4) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C11 H11 0.9300 . ?
C11 C12 1.367(4) . ?
C12 H12 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

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
C15 N004 B00J 124.15(17) . . ?
C18 N004 C15 107.05(17) . . ?
C18 N004 B00J 128.79(18) . . ?
C13 N005 B00J 124.57(18) . . ?
C10 N005 C13 106.64(19) . . ?
C10 N005 B00J 128.4(2) . . ?
C20 C19 C14 118.94(19) . . ?
C24 C19 C14 120.62(19) . . ?
C24 C19 C20 120.4(2) . . ?
C15 C14 C19 121.26(19) . . ?
C13 C14 C19 118.98(19) . . ?
C13 C14 C15 119.74(19) . . ?
N004 C15 C14 122.2(2) . . ?
N004 C15 C16 108.78(18) . . ?
C14 C15 C16 128.7(2) . . ?
C19 C20 C26 121.5(2) . . ?
C21 C20 C19 118.1(2) . . ?
C21 C20 C26 120.5(2) . . ?
N005 C13 C14 121.30(19) . . ?
N005 C13 C12 108.1(2) . . ?
C14 C13 C12 130.5(2) . . ?
N004 C18 C18 122.9(2) . 3_756 ?
N004 C18 C17 109.36(19) . . ?
C17 C18 C18 127.7(2) . 3_756 ?
C19 C24 C25 121.4(2) . . ?
C23 C24 C19 118.8(2) . . ?
C23 C24 C25 119.8(2) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 C24 122.0(2) . . ?
C22 C23 H23 119.0 . . ?
C15 C16 H16 126.4 . . ?
C17 C16 C15 107.2(2) . . ?
C17 C16 H16 126.4 . . ?
C18 C17 H17 126.2 . . ?
C16 C17 C18 107.6(2) . . ?
C16 C17 H17 126.2 . . ?
C20 C21 H21 118.7 . . ?
C22 C21 C20 122.5(2) . . ?
C22 C21 H21 118.7 . . ?
C23 C22 C27 120.4(3) . . ?
C21 C22 C23 118.1(2) . . ?
C21 C22 C27 121.5(3) . . ?
N005 C10 Cl2 122.52(19) . . ?
N005 C10 C11 111.2(2) . . ?
C11 C10 Cl2 126.2(2) . . ?
F4 B00J F5 111.49(19) . . ?
F4 B00J N004 110.31(18) . . ?
F4 B00J N005 110.37(19) . . ?
F5 B00J N004 110.36(19) . . ?
F5 B00J N005 108.48(18) . . ?
N004 B00J N005 105.66(17) . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C10 C11 H11 126.9 . . ?
C12 C11 C10 106.2(2) . . ?
C12 C11 H11 126.9 . . ?
C13 C12 H12 126.1 . . ?
C11 C12 C13 107.8(2) . . ?
C11 C12 H12 126.1 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

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
Cl2 C10 C11 C12 177.5(2) . . . . ?
N004 C15 C16 C17 0.9(3) . . . . ?
N004 C18 C17 C16 0.5(3) . . . . ?
N005 C13 C12 C11 -0.1(3) . . . . ?
N005 C10 C11 C12 -0.6(4) . . . . ?
C19 C14 C15 N004 176.24(19) . . . . ?
C19 C14 C15 C16 -10.5(4) . . . . ?
C19 C14 C13 N005 -178.56(19) . . . . ?
C19 C14 C13 C12 5.5(4) . . . . ?
C19 C20 C21 C22 0.4(4) . . . . ?
C19 C24 C23 C22 1.0(4) . . . . ?
C14 C19 C20 C21 -175.3(2) . . . . ?
C14 C19 C20 C26 4.7(3) . . . . ?
C14 C19 C24 C23 174.6(2) . . . . ?
C14 C19 C24 C25 -7.0(4) . . . . ?
C14 C15 C16 C17 -173.1(2) . . . . ?
C14 C13 C12 C11 176.2(3) . . . . ?
C15 N004 C18 C18 177.37(13) . . . 3_756 ?
C15 N004 C18 C17 0.0(2) . . . . ?
C15 N004 B00J F4 133.9(2) . . . . ?
C15 N004 B00J F5 -102.5(2) . . . . ?
C15 N004 B00J N005 14.6(3) . . . . ?
C15 C14 C13 N005 2.9(3) . . . . ?
C15 C14 C13 C12 -173.0(3) . . . . ?
C15 C16 C17 C18 -0.9(3) . . . . ?
C20 C19 C14 C15 -91.9(3) . . . . ?
C20 C19 C14 C13 89.6(3) . . . . ?
C20 C19 C24 C23 -3.1(3) . . . . ?
C20 C19 C24 C25 175.3(3) . . . . ?
C20 C21 C22 C23 -2.4(4) . . . . ?
C20 C21 C22 C27 177.9(3) . . . . ?
C13 N005 C10 Cl2 -177.71(19) . . . . ?
C13 N005 C10 C11 0.6(3) . . . . ?
C13 N005 B00J F4 -136.3(2) . . . . ?
C13 N005 B00J F5 101.3(2) . . . . ?
C13 N005 B00J N004 -17.0(3) . . . . ?
C13 C14 C15 N004 -5.3(3) . . . . ?
C13 C14 C15 C16 168.0(2) . . . . ?
C18 N004 C15 C14 173.9(2) . . . . ?
C18 N004 C15 C16 -0.6(2) . . . . ?
C18 N004 B00J F4 -44.8(3) . . . . ?
C18 N004 B00J F5 78.9(3) . . . . ?
C18 N004 B00J N005 -164.1(2) . . . . ?
C18 C18 C17 C16 -176.64(17) 3_756 . . . ?
C24 C19 C14 C15 90.4(3) . . . . ?
C24 C19 C14 C13 -88.1(3) . . . . ?
C24 C19 C20 C21 2.4(3) . . . . ?
C24 C19 C20 C26 -177.6(2) . . . . ?
C24 C23 C22 C21 1.7(4) . . . . ?
C24 C23 C22 C27 -178.6(3) . . . . ?
C10 N005 C13 C14 -177.0(2) . . . . ?
C10 N005 C13 C12 -0.3(3) . . . . ?
C10 N005 B00J F4 52.0(3) . . . . ?
C10 N005 B00J F5 -70.4(3) . . . . ?
C10 N005 B00J N004 171.3(2) . . . . ?
C10 C11 C12 C13 0.5(4) . . . . ?
B00J N004 C15 C14 -5.0(3) . . . . ?
B00J N004 C15 C16 -179.48(19) . . . . ?
B00J N004 C18 C18 -3.8(3) . . . 3_756 ?
B00J N004 C18 C17 178.9(2) . . . . ?
B00J N005 C13 C14 9.8(3) . . . . ?
B00J N005 C13 C12 -173.5(2) . . . . ?
B00J N005 C10 Cl2 -4.8(4) . . . . ?
B00J N005 C10 C11 173.4(2) . . . . ?
C26 C20 C21 C22 -179.6(2) . . . . ?
C25 C24 C23 C22 -177.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
