# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 2235281'
loop_
_audit_author_name
_audit_author_address
'Denis Korchagin'
;Institute of Problems of Chemical Physics
Russia
;
_audit_update_record             
;
2024-07-03 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H13 B F5 N3'
_chemical_formula_weight         413.15

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'
N N 0.0061 0.0033 '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'

_space_group_IT_number           ?
_space_group_name_Hall           '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_symmetry_cell_setting           monoclinic


_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'

_cell_length_a                   7.3698(5)
_cell_length_b                   20.7261(15)
_cell_length_c                   11.6141(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.476(6)
_cell_angle_gamma                90
_cell_volume                     1749.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    2532
_cell_measurement_theta_min      2.9425
_cell_measurement_theta_max      29.1859

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_F_000             840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.131
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.85384
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      100.0(1)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector_area_resol_mean 16.2060
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            7487
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.970
_diffrn_reflns_theta_max         26.316
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3554
_reflns_number_gt                2704
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    
'SIR-92 implemented in WinGX ver.2020.1 (Farrugia, 2020)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'XP Interactive Molecular Graphic ver.5.1 SHELXTL (BrukerAXS, 2000) & Mercury 4.2(CCDC, 2019)'
_computing_publication_material  
'WinGX publication routines ver.2020.1 (Farrugia, 2020)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0436P)²+0.2570P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3554
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1035
_refine_ls_wR_factor_gt          0.0949
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.19702(13) 0.07888(6) 0.33123(8) 0.0233(3) Uani 1 1 d . . . . .
F2 F 0.03391(13) 0.17015(6) 0.28240(9) 0.0237(3) Uani 1 1 d . . . . .
F3 F 0.27013(17) 0.22817(6) -0.12410(9) 0.0341(3) Uani 1 1 d . . . . .
F4 F 0.34798(17) 0.13157(6) -0.15898(9) 0.0363(3) Uani 1 1 d . . . . .
F5 F 0.06606(16) 0.16121(7) -0.20090(9) 0.0398(4) Uani 1 1 d . . . . .
N2 N 0.31632(19) 0.15243(8) 0.20506(12) 0.0153(3) Uani 1 1 d . . . . .
N1 N 0.02610(19) 0.08991(8) 0.13249(12) 0.0168(3) Uani 1 1 d . . . . .
C7 C 0.3329(2) 0.16383(9) 0.08897(14) 0.0165(4) Uani 1 1 d . . . . .
C10 C 0.4785(2) 0.16892(9) 0.27154(15) 0.0161(4) Uani 1 1 d . . . . .
C12 C 0.5206(2) 0.16792(9) 0.39958(14) 0.0164(4) Uani 1 1 d . . . . .
C9 C 0.6029(3) 0.19035(9) 0.19871(15) 0.0191(4) Uani 1 1 d . . . . .
H9A H 0.726554 0.203576 0.223528 0.023 Uiso 1 1 calc R U . . .
C16 C -0.0975(3) -0.00799(10) 0.31532(15) 0.0226(4) Uani 1 1 d . . . . .
H16A H 0.032547 -0.009441 0.321359 0.027 Uiso 1 1 calc R U . . .
C3 C -0.1110(2) 0.08391(10) -0.05792(15) 0.0216(4) Uani 1 1 d . . . . .
H3A H -0.135397 0.089247 -0.140267 0.026 Uiso 1 1 calc R U . . .
N3 N -0.3909(2) 0.02234(8) 0.20528(14) 0.0250(4) Uani 1 1 d . . . . .
C5 C 0.1924(2) 0.14637(9) 0.00012(14) 0.0175(4) Uani 1 1 d . . . . .
C6 C 0.2174(3) 0.16633(10) -0.12104(15) 0.0222(4) Uani 1 1 d . . . . .
C8 C 0.5124(2) 0.18852(10) 0.08654(15) 0.0189(4) Uani 1 1 d . . . . .
H8A H 0.560485 0.201367 0.019023 0.023 Uiso 1 1 calc R U . . .
C11 C -0.2045(2) 0.02245(10) 0.22107(15) 0.0193(4) Uani 1 1 d . . . . .
C17 C 0.3984(2) 0.19160(9) 0.46943(15) 0.0189(4) Uani 1 1 d . . . . .
H17A H 0.279162 0.205645 0.434812 0.023 Uiso 1 1 calc R U . . .
C21 C 0.6946(2) 0.14724(10) 0.45187(15) 0.0202(4) Uani 1 1 d . . . . .
H21A H 0.779027 0.131672 0.404770 0.024 Uiso 1 1 calc R U . . .
C1 C -0.1306(2) 0.05372(10) 0.12467(15) 0.0180(4) Uani 1 1 d . . . . .
C13 C -0.4689(3) -0.00576(11) 0.28885(19) 0.0298(5) Uani 1 1 d . . . . .
H13A H -0.599421 -0.006280 0.279208 0.036 Uiso 1 1 calc R U . . .
C19 C 0.6238(3) 0.17303(10) 0.64074(15) 0.0231(5) Uani 1 1 d . . . . .
H19A H 0.658481 0.174613 0.723177 0.028 Uiso 1 1 calc R U . . .
C4 C 0.0406(2) 0.10996(9) 0.01907(14) 0.0170(4) Uani 1 1 d . . . . .
C15 C -0.1832(3) -0.03614(10) 0.40028(16) 0.0270(5) Uani 1 1 d . . . . .
H15A H -0.112766 -0.056627 0.466037 0.032 Uiso 1 1 calc R U . . .
C20 C 0.7454(3) 0.14923(10) 0.57210(15) 0.0230(4) Uani 1 1 d . . . . .
H20A H 0.863366 0.134300 0.607364 0.028 Uiso 1 1 calc R U . . .
B1 B 0.1415(3) 0.12249(11) 0.24360(16) 0.0164(4) Uani 1 1 d . . . . .
C2 C -0.2159(3) 0.04979(10) 0.00742(15) 0.0221(4) Uani 1 1 d . . . . .
H2A H -0.326607 0.027404 -0.021275 0.027 Uiso 1 1 calc R U . . .
C18 C 0.4517(3) 0.19453(10) 0.58910(15) 0.0230(4) Uani 1 1 d . . . . .
H18A H 0.369342 0.211454 0.636401 0.028 Uiso 1 1 calc R U . . .
C14 C -0.3725(3) -0.03395(10) 0.38784(17) 0.0300(5) Uani 1 1 d . . . . .
H14A H -0.434881 -0.051442 0.446073 0.036 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
F1 B1 1.372(2) . ?
F2 B1 1.388(2) . ?
F3 C6 1.342(2) . ?
F4 C6 1.334(2) . ?
F5 C6 1.332(2) . ?
N2 C10 1.356(2) . ?
N2 C7 1.394(2) . ?
N2 B1 1.560(2) . ?
N1 C1 1.368(2) . ?
N1 C4 1.402(2) . ?
N1 B1 1.576(2) . ?
C7 C5 1.384(2) . ?
C7 C8 1.423(2) . ?
C10 C9 1.417(2) . ?
C10 C12 1.468(2) . ?
C12 C17 1.396(2) . ?
C12 C21 1.393(2) . ?
C9 C8 1.363(2) . ?
C16 C15 1.385(3) . ?
C16 C11 1.391(3) . ?
C3 C2 1.366(3) . ?
C3 C4 1.418(2) . ?
N3 C13 1.340(3) . ?
N3 C11 1.355(2) . ?
C5 C4 1.397(3) . ?
C5 C6 1.507(2) . ?
C11 C1 1.473(2) . ?
C17 C18 1.382(2) . ?
C21 C20 1.385(2) . ?
C1 C2 1.405(2) . ?
C13 C14 1.378(3) . ?
C19 C18 1.385(3) . ?
C19 C20 1.384(3) . ?
C15 C14 1.380(3) . ?

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
C10 N2 C7 107.37(14) . . ?
C10 N2 B1 128.98(14) . . ?
C7 N2 B1 123.57(14) . . ?
C1 N1 C4 107.12(14) . . ?
C1 N1 B1 128.72(14) . . ?
C4 N1 B1 121.87(15) . . ?
C5 C7 N2 120.18(16) . . ?
C5 C7 C8 131.53(16) . . ?
N2 C7 C8 108.07(15) . . ?
N2 C10 C9 109.60(15) . . ?
N2 C10 C12 126.34(16) . . ?
C9 C10 C12 124.02(16) . . ?
C17 C12 C21 119.35(16) . . ?
C17 C12 C10 122.32(16) . . ?
C21 C12 C10 118.13(16) . . ?
C8 C9 C10 107.42(16) . . ?
C15 C16 C11 119.08(18) . . ?
C2 C3 C4 107.81(16) . . ?
C13 N3 C11 116.67(17) . . ?
C7 C5 C4 122.96(16) . . ?
C7 C5 C6 115.66(16) . . ?
C4 C5 C6 121.31(15) . . ?
F5 C6 F4 107.08(15) . . ?
F5 C6 F3 105.72(16) . . ?
F4 C6 F3 106.21(15) . . ?
F5 C6 C5 114.29(15) . . ?
F4 C6 C5 111.46(16) . . ?
F3 C6 C5 111.56(15) . . ?
C9 C8 C7 107.52(15) . . ?
N3 C11 C16 122.43(17) . . ?
N3 C11 C1 113.01(16) . . ?
C16 C11 C1 124.42(17) . . ?
C18 C17 C12 119.76(17) . . ?
C20 C21 C12 120.44(17) . . ?
N1 C1 C2 109.53(15) . . ?
N1 C1 C11 127.19(15) . . ?
C2 C1 C11 123.28(17) . . ?
N3 C13 C14 124.39(19) . . ?
C18 C19 C20 119.93(16) . . ?
C5 C4 N1 119.68(15) . . ?
C5 C4 C3 132.44(16) . . ?
N1 C4 C3 107.79(16) . . ?
C14 C15 C16 118.91(19) . . ?
C21 C20 C19 119.87(17) . . ?
F1 B1 F2 110.16(14) . . ?
F1 B1 N2 108.37(14) . . ?
F2 B1 N2 110.67(16) . . ?
F1 B1 N1 112.33(17) . . ?
F2 B1 N1 108.10(15) . . ?
N2 B1 N1 107.18(13) . . ?
C3 C2 C1 107.75(16) . . ?
C19 C18 C17 120.64(17) . . ?
C13 C14 C15 118.35(18) . . ?

_refine_diff_density_max         0.250
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.049



####################################################################### 
# 
# 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_1b
_database_code_depnum_ccdc_archive 'CCDC 2235282'
loop_
_audit_author_name
_audit_author_address
'Denis Korchagin'
;Institute of Problems of Chemical Physics
Russia
;
_audit_update_record             
;
2024-07-03 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H13 B F5 N3'
_chemical_formula_weight         413.15

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   22.4814(10)
_cell_length_b                   7.5423(3)
_cell_length_c                   23.1843(12)
_cell_angle_alpha                90
_cell_angle_beta                 115.965(6)
_cell_angle_gamma                90
_cell_volume                     3534.4(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5729
_cell_measurement_theta_min      2.8663
_cell_measurement_theta_max      31.4606

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_F_000             1680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.130
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.93032
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector_area_resol_mean 16.2060
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            21235
_diffrn_reflns_av_unetI/netI     0.0749
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.872
_diffrn_reflns_theta_max         29.069
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9450
_reflns_number_gt                6265
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    
'SIR-92 implemented in WinGX ver.2020.1 (Farrugia, 2020)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'XP Interactive Molecular Graphic ver.5.1 SHELXTL (BrukerAXS, 2000) & Mercury 4.2(CCDC, 2019)'
_computing_publication_material  
'WinGX publication routines ver.2020.1 (Farrugia, 2020)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0340P)²+0.1108P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9450
_refine_ls_number_parameters     541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0558
_refine_ls_wR_factor_ref         0.1152
_refine_ls_wR_factor_gt          0.0990
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
F1A F 0.91693(5) 0.11295(12) 0.32664(5) 0.0230(2) Uani 1 1 d . . . . .
F2A F 0.87032(5) -0.14877(13) 0.27901(5) 0.0231(2) Uani 1 1 d . . . . .
F4A F 0.85143(6) 0.12124(14) 0.52782(5) 0.0320(3) Uani 1 1 d . . . . .
F5A F 0.92408(6) -0.08326(15) 0.56895(5) 0.0337(3) Uani 1 1 d . . . . .
F3A F 0.82178(7) -0.15274(15) 0.51485(6) 0.0390(3) Uani 1 1 d . . . . .
N1A N 0.82355(7) 0.00529(18) 0.34083(7) 0.0173(3) Uani 1 1 d . . . . .
N2A N 0.93349(8) -0.14394(18) 0.39385(7) 0.0187(3) Uani 1 1 d . . . . .
C11A C 0.73982(9) 0.0495(2) 0.22642(8) 0.0183(4) Uani 1 1 d . . . . .
C16A C 0.77733(10) 0.1079(2) 0.19572(9) 0.0211(4) Uani 1 1 d . . . . .
H16A H 0.820654 0.153167 0.220070 0.025 Uiso 1 1 calc R U . . .
C5A C 0.87646(9) -0.0465(2) 0.45513(9) 0.0200(4) Uani 1 1 d . . . . .
C3A C 0.76113(10) 0.0850(2) 0.39194(9) 0.0222(4) Uani 1 1 d . . . . .
H3AA H 0.747778 0.110367 0.424682 0.027 Uiso 1 1 calc R U . . .
C2A C 0.72354(10) 0.1045(2) 0.32769(9) 0.0217(4) Uani 1 1 d . . . . .
H2AA H 0.678995 0.144525 0.307582 0.026 Uiso 1 1 calc R U . . .
C4A C 0.82393(9) 0.0198(2) 0.40115(9) 0.0196(4) Uani 1 1 d . . . . .
C8A C 0.98285(10) -0.2345(2) 0.49792(9) 0.0240(4) Uani 1 1 d . . . . .
H8AA H 0.993501 -0.248189 0.542103 0.029 Uiso 1 1 calc R U . . .
C15A C 0.75129(10) 0.0997(2) 0.12993(9) 0.0228(4) Uani 1 1 d . . . . .
H15A H 0.776153 0.141251 0.108442 0.027 Uiso 1 1 calc R U . . .
C7A C 0.93001(10) -0.1323(2) 0.45266(9) 0.0207(4) Uani 1 1 d . . . . .
C10A C 0.98468(9) -0.2523(2) 0.40208(9) 0.0208(4) Uani 1 1 d . . . . .
C13A C 0.67619(9) -0.0140(2) 0.18816(9) 0.0219(4) Uani 1 1 d . . . . .
H13A H 0.649715 -0.050589 0.208608 0.026 Uiso 1 1 calc R U . . .
C17A C 1.00987(10) -0.1823(3) 0.30877(10) 0.0306(5) Uani 1 1 d . . . . .
H17A H 1.000835 -0.060564 0.311845 0.037 Uiso 1 1 calc R U . . .
C6A C 0.86927(10) -0.0401(2) 0.51687(9) 0.0257(4) Uani 1 1 d . . . . .
B1A B 0.88623(11) -0.0429(3) 0.33209(10) 0.0191(4) Uani 1 1 d . . . . .
C1A C 0.76244(9) 0.0547(2) 0.29604(9) 0.0192(4) Uani 1 1 d . . . . .
C9A C 1.01570(10) -0.3099(2) 0.46639(9) 0.0249(4) Uani 1 1 d . . . . .
H9AA H 1.052731 -0.387105 0.484578 0.030 Uiso 1 1 calc R U . . .
C12A C 1.00423(9) -0.3032(2) 0.35157(9) 0.0243(4) Uani 1 1 d . . . . .
C14A C 0.68885(10) 0.0307(2) 0.09545(9) 0.0237(4) Uani 1 1 d . . . . .
H14A H 0.672081 0.022513 0.050142 0.028 Uiso 1 1 calc R U . . .
C21A C 1.01956(11) -0.4805(3) 0.34721(11) 0.0372(5) Uani 1 1 d . . . . .
H20A H 1.017516 -0.564566 0.376802 0.045 Uiso 1 1 calc R U . . .
C19A C 1.04068(12) -0.4126(4) 0.25836(11) 0.0547(7) Uani 1 1 d . . . . .
H18A H 1.051786 -0.450930 0.225261 0.066 Uiso 1 1 calc R U . . .
C20A C 1.03759(13) -0.5345(3) 0.30047(12) 0.0501(7) Uani 1 1 d . . . . .
H19A H 1.047805 -0.655341 0.297511 0.060 Uiso 1 1 calc R U . . .
C18A C 1.02810(11) -0.2354(3) 0.26257(10) 0.0401(6) Uani 1 1 d . . . . .
H18C H 1.032058 -0.151714 0.233810 0.048 Uiso 1 1 calc R U . . .
F1B F 0.90877(6) 0.10682(13) 0.84234(5) 0.0262(3) Uani 1 1 d . . . . .
F2B F 0.88103(6) -0.17323(14) 0.80180(5) 0.0280(3) Uani 1 1 d . . . . .
F3B F 0.76010(7) -0.14025(16) 0.98814(6) 0.0411(3) Uani 1 1 d . . . . .
F4B F 0.79933(7) 0.12363(15) 1.00955(6) 0.0405(3) Uani 1 1 d . . . . .
F5B F 0.85792(7) -0.09857(16) 1.06065(6) 0.0386(3) Uani 1 1 d . . . . .
N1B N 0.80970(8) -0.02109(19) 0.83870(7) 0.0224(4) Uani 1 1 d . . . . .
N2B N 0.92147(8) -0.13197(19) 0.91557(7) 0.0215(3) Uani 1 1 d . . . . .
C10B C 0.98245(10) -0.2078(2) 0.94038(9) 0.0237(4) Uani 1 1 d . . . . .
C5B C 0.83893(10) -0.0569(2) 0.95157(9) 0.0238(4) Uani 1 1 d . . . . .
C11B C 0.74768(10) 0.0174(2) 0.71852(9) 0.0246(4) Uani 1 1 d . . . . .
C8B C 0.95366(10) -0.1896(2) 1.02136(9) 0.0254(4) Uani 1 1 d . . . . .
H8BA H 0.954162 -0.196226 1.062485 0.030 Uiso 1 1 calc R U . . .
C17B C 1.02294(10) -0.1432(3) 0.85596(9) 0.0266(4) Uani 1 1 d . . . . .
H17B H 0.995778 -0.040653 0.841926 0.032 Uiso 1 1 calc R U . . .
C13B C 0.68837(11) -0.0431(2) 0.67035(10) 0.0289(5) Uani 1 1 d . . . . .
H13B H 0.655094 -0.081082 0.682390 0.035 Uiso 1 1 calc R U . . .
C3B C 0.72666(10) 0.0452(2) 0.86609(10) 0.0279(5) Uani 1 1 d . . . . .
H3BA H 0.702856 0.066288 0.890642 0.033 Uiso 1 1 calc R U . . .
C12B C 1.02223(10) -0.2469(2) 0.90573(9) 0.0242(4) Uani 1 1 d . . . . .
C16B C 0.79624(11) 0.0761(2) 0.70084(10) 0.0288(5) Uani 1 1 d . . . . .
H16B H 0.837389 0.119373 0.732223 0.035 Uiso 1 1 calc R U . . .
C4B C 0.79362(10) -0.0082(2) 0.89019(9) 0.0245(4) Uani 1 1 d . . . . .
C2B C 0.70260(11) 0.0608(2) 0.80120(10) 0.0283(5) Uani 1 1 d . . . . .
H2BA H 0.658792 0.093557 0.772269 0.034 Uiso 1 1 calc R U . . .
C7B C 0.90193(10) -0.1207(2) 0.96523(9) 0.0237(4) Uani 1 1 d . . . . .
C1B C 0.75446(10) 0.0194(2) 0.78467(9) 0.0250(4) Uani 1 1 d . . . . .
C9B C 1.00295(11) -0.2453(2) 1.00616(10) 0.0266(4) Uani 1 1 d . . . . .
H9BA H 1.043467 -0.299095 1.034518 0.032 Uiso 1 1 calc R U . . .
N3B N 0.67464(10) -0.0518(2) 0.60733(9) 0.0401(5) Uani 1 1 d . . . . .
C6B C 0.81479(11) -0.0437(3) 1.00274(10) 0.0275(5) Uani 1 1 d . . . . .
B1B B 0.88080(12) -0.0560(3) 0.84723(11) 0.0230(5) Uani 1 1 d . . . . .
C15B C 0.78339(12) 0.0701(3) 0.63682(10) 0.0360(5) Uani 1 1 d . . . . .
H15B H 0.815599 0.110647 0.623730 0.043 Uiso 1 1 calc R U . . .
C18B C 1.06309(11) -0.1897(3) 0.82726(10) 0.0318(5) Uani 1 1 d . . . . .
H19B H 1.064165 -0.118064 0.794024 0.038 Uiso 1 1 calc R U . . .
C21B C 1.06390(12) -0.3941(3) 0.92503(11) 0.0357(5) Uani 1 1 d . . . . .
H20B H 1.065007 -0.464239 0.959523 0.043 Uiso 1 1 calc R U . . .
C20B C 1.10293(11) -0.4413(3) 0.89657(11) 0.0358(5) Uani 1 1 d . . . . .
H20C H 1.130687 -0.542684 0.910830 0.043 Uiso 1 1 calc R U . . .
C19B C 1.10167(11) -0.3404(3) 0.84690(11) 0.0371(5) Uani 1 1 d . . . . .
H18B H 1.127697 -0.374612 0.825693 0.044 Uiso 1 1 calc R U . . .
C14B C 0.72357(13) 0.0049(3) 0.59203(10) 0.0385(6) Uani 1 1 d . . . . .
H14B H 0.716124 -0.000738 0.548455 0.046 Uiso 1 1 calc R U . . .
N3A N 0.65015(9) -0.0261(2) 0.12315(8) 0.0293(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
F1A B1A 1.396(2) . ?
F2A B1A 1.377(2) . ?
F4A C6A 1.340(2) . ?
F5A C6A 1.334(2) . ?
F3A C6A 1.349(2) . ?
N1A C1A 1.362(2) . ?
N1A C4A 1.399(2) . ?
N1A B1A 1.552(3) . ?
N2A C10A 1.355(2) . ?
N2A C7A 1.402(2) . ?
N2A B1A 1.558(2) . ?
C11A C16A 1.392(2) . ?
C11A C13A 1.397(3) . ?
C11A C1A 1.465(2) . ?
C16A C15A 1.375(2) . ?
C5A C4A 1.384(3) . ?
C5A C7A 1.390(3) . ?
C5A C6A 1.510(3) . ?
C3A C2A 1.361(2) . ?
C3A C4A 1.420(3) . ?
C2A C1A 1.416(2) . ?
C8A C9A 1.370(3) . ?
C8A C7A 1.419(3) . ?
C15A C14A 1.378(3) . ?
C10A C9A 1.410(2) . ?
C10A C12A 1.471(3) . ?
C13A N3A 1.360(2) . ?
C17A C18A 1.364(3) . ?
C17A C12A 1.393(3) . ?
C12A C21A 1.396(3) . ?
C14A N3A 1.357(2) . ?
C21A C20A 1.375(3) . ?
C19A C20A 1.364(4) . ?
C19A C18A 1.379(3) . ?
F1B B1B 1.407(2) . ?
F2B B1B 1.377(2) . ?
F3B C6B 1.339(2) . ?
F4B C6B 1.337(2) . ?
F5B C6B 1.332(2) . ?
N1B C1B 1.357(2) . ?
N1B C4B 1.394(2) . ?
N1B B1B 1.545(3) . ?
N2B C10B 1.359(2) . ?
N2B C7B 1.403(2) . ?
N2B B1B 1.551(3) . ?
C10B C9B 1.415(3) . ?
C10B C12B 1.470(3) . ?
C5B C4B 1.389(3) . ?
C5B C7B 1.395(3) . ?
C5B C6B 1.508(3) . ?
C11B C13B 1.389(3) . ?
C11B C16B 1.395(3) . ?
C11B C1B 1.473(3) . ?
C8B C9B 1.367(3) . ?
C8B C7B 1.411(3) . ?
C17B C18B 1.381(3) . ?
C17B C12B 1.400(3) . ?
C13B N3B 1.356(3) . ?
C3B C2B 1.363(3) . ?
C3B C4B 1.416(3) . ?
C12B C21B 1.394(3) . ?
C16B C15B 1.383(3) . ?
C2B C1B 1.412(3) . ?
N3B C14B 1.364(3) . ?
C15B C14B 1.381(3) . ?
C18B C19B 1.381(3) . ?
C21B C20B 1.356(3) . ?
C20B C19B 1.370(3) . ?

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
C1A N1A C4A 107.65(15) . . ?
C1A N1A B1A 129.42(15) . . ?
C4A N1A B1A 122.70(15) . . ?
C10A N2A C7A 107.83(15) . . ?
C10A N2A B1A 128.31(15) . . ?
C7A N2A B1A 123.85(15) . . ?
C16A C11A C13A 117.70(17) . . ?
C16A C11A C1A 124.00(17) . . ?
C13A C11A C1A 118.29(17) . . ?
C15A C16A C11A 119.61(18) . . ?
C4A C5A C7A 122.84(16) . . ?
C4A C5A C6A 116.25(17) . . ?
C7A C5A C6A 120.55(17) . . ?
C2A C3A C4A 107.58(16) . . ?
C3A C2A C1A 108.05(17) . . ?
C5A C4A N1A 120.32(17) . . ?
C5A C4A C3A 131.26(17) . . ?
N1A C4A C3A 107.84(16) . . ?
C9A C8A C7A 107.64(17) . . ?
C16A C15A C14A 119.42(18) . . ?
C5A C7A N2A 119.16(17) . . ?
C5A C7A C8A 133.00(17) . . ?
N2A C7A C8A 107.46(16) . . ?
N2A C10A C9A 109.34(16) . . ?
N2A C10A C12A 125.21(17) . . ?
C9A C10A C12A 125.44(17) . . ?
N3A C13A C11A 123.44(18) . . ?
C18A C17A C12A 121.3(2) . . ?
F5A C6A F4A 106.54(15) . . ?
F5A C6A F3A 106.30(15) . . ?
F4A C6A F3A 106.30(16) . . ?
F5A C6A C5A 114.23(17) . . ?
F4A C6A C5A 111.97(15) . . ?
F3A C6A C5A 111.00(15) . . ?
F2A B1A F1A 110.65(15) . . ?
F2A B1A N1A 110.92(16) . . ?
F1A B1A N1A 109.14(15) . . ?
F2A B1A N2A 110.08(15) . . ?
F1A B1A N2A 109.26(15) . . ?
N1A B1A N2A 106.70(14) . . ?
N1A C1A C2A 108.85(16) . . ?
N1A C1A C11A 125.48(17) . . ?
C2A C1A C11A 125.62(17) . . ?
C8A C9A C10A 107.69(17) . . ?
C17A C12A C21A 118.23(19) . . ?
C17A C12A C10A 123.26(17) . . ?
C21A C12A C10A 118.49(17) . . ?
N3A C14A C15A 123.10(18) . . ?
C20A C21A C12A 120.5(2) . . ?
C20A C19A C18A 121.7(2) . . ?
C19A C20A C21A 119.3(2) . . ?
C17A C18A C19A 118.8(2) . . ?
C1B N1B C4B 107.40(17) . . ?
C1B N1B B1B 129.33(16) . . ?
C4B N1B B1B 122.96(17) . . ?
C10B N2B C7B 107.36(16) . . ?
C10B N2B B1B 128.46(16) . . ?
C7B N2B B1B 124.03(16) . . ?
N2B C10B C9B 109.41(17) . . ?
N2B C10B C12B 126.55(18) . . ?
C9B C10B C12B 124.04(19) . . ?
C4B C5B C7B 122.70(17) . . ?
C4B C5B C6B 115.69(18) . . ?
C7B C5B C6B 121.56(18) . . ?
C13B C11B C16B 117.85(18) . . ?
C13B C11B C1B 117.74(18) . . ?
C16B C11B C1B 124.39(19) . . ?
C9B C8B C7B 108.00(17) . . ?
C18B C17B C12B 120.05(19) . . ?
N3B C13B C11B 124.6(2) . . ?
C2B C3B C4B 107.45(18) . . ?
C21B C12B C17B 117.46(18) . . ?
C21B C12B C10B 117.95(17) . . ?
C17B C12B C10B 124.56(18) . . ?
C15B C16B C11B 118.8(2) . . ?
C5B C4B N1B 120.67(18) . . ?
C5B C4B C3B 130.99(18) . . ?
N1B C4B C3B 108.15(18) . . ?
C3B C2B C1B 107.74(19) . . ?
C5B C7B N2B 119.10(18) . . ?
C5B C7B C8B 132.96(18) . . ?
N2B C7B C8B 107.86(17) . . ?
N1B C1B C2B 109.25(17) . . ?
N1B C1B C11B 126.46(18) . . ?
C2B C1B C11B 124.28(19) . . ?
C8B C9B C10B 107.35(18) . . ?
C13B N3B C14B 115.8(2) . . ?
F5B C6B F4B 106.63(16) . . ?
F5B C6B F3B 105.58(15) . . ?
F4B C6B F3B 106.61(17) . . ?
F5B C6B C5B 114.75(18) . . ?
F4B C6B C5B 110.90(15) . . ?
F3B C6B C5B 111.86(16) . . ?
F2B B1B F1B 110.33(16) . . ?
F2B B1B N1B 111.21(17) . . ?
F1B B1B N1B 108.33(16) . . ?
F2B B1B N2B 110.27(16) . . ?
F1B B1B N2B 108.68(16) . . ?
N1B B1B N2B 107.93(15) . . ?
C14B C15B C16B 119.7(2) . . ?
C19B C18B C17B 119.9(2) . . ?
C20B C21B C12B 122.69(19) . . ?
C21B C20B C19B 118.9(2) . . ?
C20B C19B C18B 120.9(2) . . ?
N3B C14B C15B 123.2(2) . . ?
C14A N3A C13A 116.68(17) . . ?

_refine_diff_density_max         0.352
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.053



####################################################################### 
# 
# 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_1c
_database_code_depnum_ccdc_archive 'CCDC 2235283'
loop_
_audit_author_name
_audit_author_address
'Denis Korchagin'
;Institute of Problems of Chemical Physics
Russia
;
_audit_update_record             
;
2024-07-03 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H13 B F5 N3'
_chemical_formula_weight         413.15

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'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   22.1534(7)
_cell_length_b                   7.4412(2)
_cell_length_c                   23.4217(7)
_cell_angle_alpha                90
_cell_angle_beta                 113.902(4)
_cell_angle_gamma                90
_cell_volume                     3529.9(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    5017
_cell_measurement_theta_min      2.8353
_cell_measurement_theta_max      29.2076

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_F_000             1680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.130
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.98738
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      100.0(1)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector_area_resol_mean 16.2060
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            15015
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.898
_diffrn_reflns_theta_max         26.318
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7170
_reflns_number_gt                5458
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    
'SIR-92 implemented in WinGX ver.2020.1 (Farrugia, 2020)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'XP Interactive Molecular Graphic ver.5.1 SHELXTL (BrukerAXS, 2000) & Mercury 4.2(CCDC, 2019)'
_computing_publication_material  
'WinGX publication routines ver.2020.1 (Farrugia, 2020)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0504P)²+0.0687P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7170
_refine_ls_number_parameters     541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.1055
_refine_ls_wR_factor_gt          0.0964
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
F1A F 0.58817(5) 0.16317(13) 0.65287(4) 0.0184(2) Uani 1 1 d . . . . .
F1B F 0.41861(5) -1.12074(14) 0.82906(5) 0.0213(2) Uani 1 1 d . . . . .
F2A F 0.62038(5) -0.10629(14) 0.70230(4) 0.0191(2) Uani 1 1 d . . . . .
F2B F 0.37381(5) -0.85631(14) 0.78117(4) 0.0200(2) Uani 1 1 d . . . . .
F3B F 0.41537(5) -0.93117(16) 1.06346(5) 0.0314(3) Uani 1 1 d . . . . .
F4B F 0.34391(6) -1.13840(16) 1.02265(5) 0.0321(3) Uani 1 1 d . . . . .
F3A F 0.64958(6) -0.08752(18) 0.44687(5) 0.0374(3) Uani 1 1 d . . . . .
F4A F 0.68884(6) 0.17162(17) 0.48174(6) 0.0404(3) Uani 1 1 d . . . . .
N1A N 0.58342(7) -0.09745(19) 0.59077(6) 0.0152(3) Uani 1 1 d . . . . .
F5B F 0.31374(6) -0.86143(18) 1.01194(5) 0.0392(3) Uani 1 1 d . . . . .
F5A F 0.74809(5) -0.06464(19) 0.51462(5) 0.0385(3) Uani 1 1 d . . . . .
N2A N 0.69147(7) 0.0409(2) 0.66029(6) 0.0148(3) Uani 1 1 d . . . . .
N2B N 0.32196(7) -1.0098(2) 0.84077(6) 0.0159(3) Uani 1 1 d . . . . .
N1B N 0.43162(7) -0.8586(2) 0.89331(7) 0.0163(3) Uani 1 1 d . . . . .
C12B C 0.24045(8) -1.0495(2) 0.72957(8) 0.0173(4) Uani 1 1 d . . . . .
C12A C 0.75323(8) 0.0850(2) 0.77620(8) 0.0164(4) Uani 1 1 d . . . . .
C5A C 0.66418(8) -0.0112(2) 0.55082(8) 0.0165(4) Uani 1 1 d . . . . .
C7A C 0.70718(8) 0.0525(2) 0.60820(8) 0.0165(4) Uani 1 1 d . . . . .
C4A C 0.60317(8) -0.0903(2) 0.54112(8) 0.0164(4) Uani 1 1 d . . . . .
C4B C 0.42608(9) -0.8729(2) 0.95047(8) 0.0181(4) Uani 1 1 d . . . . .
C21A C 0.81261(9) 0.0216(2) 0.82151(8) 0.0203(4) Uani 1 1 d . . . . .
H21A H 0.846876 -0.016670 0.809741 0.024 Uiso 1 1 calc R U . . .
C1B C 0.48335(8) -0.7472(2) 0.90176(8) 0.0186(4) Uani 1 1 d . . . . .
C10B C 0.26178(8) -1.0550(2) 0.79740(8) 0.0169(4) Uani 1 1 d . . . . .
C7B C 0.32000(9) -1.0263(2) 0.89963(8) 0.0180(4) Uani 1 1 d . . . . .
C8B C 0.25586(9) -1.0894(3) 0.89028(9) 0.0213(4) Uani 1 1 d . . . . .
H8BA H 0.240963 -1.116419 0.922061 0.026 Uiso 1 1 calc R U . . .
C21B C 0.17736(9) -0.9838(3) 0.69354(8) 0.0198(4) Uani 1 1 d . . . . .
H21B H 0.149912 -0.943912 0.713370 0.024 Uiso 1 1 calc R U . . .
C10A C 0.74591(8) 0.0875(2) 0.71126(8) 0.0156(4) Uani 1 1 d . . . . .
C3B C 0.47706(9) -0.7693(3) 0.99465(8) 0.0210(4) Uani 1 1 d . . . . .
H3BA H 0.485792 -0.756307 1.037633 0.025 Uiso 1 1 calc R U . . .
C19B C 0.19194(8) -1.0372(2) 0.59913(8) 0.0178(4) Uani 1 1 d . . . . .
H19A H 0.175790 -1.031853 0.554898 0.021 Uiso 1 1 calc R U . . .
C18B C 0.25331(9) -1.1064(3) 0.63414(9) 0.0230(4) Uani 1 1 d . . . . .
H18A H 0.279159 -1.151790 0.613425 0.028 Uiso 1 1 calc R U . . .
C17A C 0.70458(9) 0.1469(2) 0.79522(8) 0.0186(4) Uani 1 1 d . . . . .
H17A H 0.664208 0.193376 0.765291 0.022 Uiso 1 1 calc R U . . .
C19A C 0.77304(9) 0.0725(3) 0.90160(8) 0.0223(4) Uani 1 1 d . . . . .
H19B H 0.779431 0.065778 0.944170 0.027 Uiso 1 1 calc R U . . .
C9B C 0.22004(9) -1.1037(3) 0.82795(8) 0.0197(4) Uani 1 1 d . . . . .
H9BA H 0.175146 -1.139777 0.808124 0.024 Uiso 1 1 calc R U . . .
C5B C 0.37107(9) -0.9622(2) 0.95242(8) 0.0183(4) Uani 1 1 d . . . . .
C2A C 0.50863(9) -0.2473(3) 0.50913(8) 0.0204(4) Uani 1 1 d . . . . .
H2AA H 0.470957 -0.316355 0.484569 0.025 Uiso 1 1 calc R U . . .
C6B C 0.36168(9) -0.9728(3) 1.01298(8) 0.0227(4) Uani 1 1 d . . . . .
C1A C 0.52631(8) -0.1934(2) 0.57133(8) 0.0177(4) Uani 1 1 d . . . . .
C17B C 0.27858(9) -1.1120(2) 0.69834(8) 0.0193(4) Uani 1 1 d . . . . .
H17B H 0.321687 -1.157915 0.721394 0.023 Uiso 1 1 calc R U . . .
C18A C 0.71540(9) 0.1404(3) 0.85769(9) 0.0232(4) Uani 1 1 d . . . . .
H18B H 0.682347 0.183556 0.870325 0.028 Uiso 1 1 calc R U . . .
C16A C 0.47606(8) -0.1127(3) 0.64791(8) 0.0208(4) Uani 1 1 d . . . . .
H16A H 0.495171 0.003836 0.654002 0.025 Uiso 1 1 calc R U . . .
C9A C 0.79738(9) 0.1340(2) 0.69208(9) 0.0193(4) Uani 1 1 d . . . . .
H9AA H 0.840743 0.171173 0.718691 0.023 Uiso 1 1 calc R U . . .
C16B C 0.51647(9) -0.8179(3) 0.81330(9) 0.0237(4) Uani 1 1 d . . . . .
H16B H 0.507416 -0.941889 0.815486 0.028 Uiso 1 1 calc R U . . .
C3A C 0.55552(9) -0.1823(2) 0.49022(8) 0.0201(4) Uani 1 1 d . . . . .
H3AA H 0.555806 -0.196680 0.450027 0.024 Uiso 1 1 calc R U . . .
C8A C 0.77349(9) 0.1159(2) 0.62933(8) 0.0196(4) Uani 1 1 d . . . . .
H8AA H 0.796685 0.140900 0.603867 0.023 Uiso 1 1 calc R U . . .
C20A C 0.82172(9) 0.0142(3) 0.88343(9) 0.0247(4) Uani 1 1 d . . . . .
H20A H 0.861934 -0.031605 0.913821 0.030 Uiso 1 1 calc R U . . .
C13B C 0.51979(9) -0.5143(3) 0.84793(9) 0.0278(5) Uani 1 1 d . . . . .
H13A H 0.513429 -0.427385 0.874671 0.033 Uiso 1 1 calc R U . . .
C20B C 0.15459(9) -0.9763(3) 0.62935(9) 0.0223(4) Uani 1 1 d . . . . .
H20B H 0.112048 -0.927841 0.605673 0.027 Uiso 1 1 calc R U . . .
C6A C 0.68735(9) 0.0011(3) 0.49860(8) 0.0223(4) Uani 1 1 d . . . . .
C11B C 0.50569(8) -0.6950(3) 0.85305(8) 0.0193(4) Uani 1 1 d . . . . .
C13A C 0.45792(10) -0.4026(3) 0.60142(10) 0.0327(5) Uani 1 1 d . . . . .
H13B H 0.464260 -0.490162 0.574832 0.039 Uiso 1 1 calc R U . . .
B1B B 0.38688(10) -0.9612(3) 0.83277(9) 0.0164(4) Uani 1 1 d . . . . .
C15B C 0.54046(9) -0.7578(3) 0.77066(9) 0.0314(5) Uani 1 1 d . . . . .
H15A H 0.547679 -0.843366 0.743977 0.038 Uiso 1 1 calc R U . . .
B1A B 0.61984(9) -0.0009(3) 0.65412(9) 0.0151(4) Uani 1 1 d . . . . .
C15A C 0.43668(9) -0.1616(3) 0.67824(9) 0.0259(5) Uani 1 1 d . . . . .
H15B H 0.429468 -0.076102 0.704952 0.031 Uiso 1 1 calc R U . . .
C2B C 0.51177(9) -0.6907(3) 0.96408(9) 0.0216(4) Uani 1 1 d . . . . .
H2BA H 0.548461 -0.612138 0.982055 0.026 Uiso 1 1 calc R U . . .
N3B N 0.55429(9) -0.5817(3) 0.76496(9) 0.0440(5) Uani 1 1 d . . . . .
N3A N 0.40779(9) -0.3245(3) 0.67205(9) 0.0368(5) Uani 1 1 d . . . . .
C11A C 0.48784(8) -0.2343(3) 0.60828(8) 0.0200(4) Uani 1 1 d . . . . .
C14B C 0.54307(10) -0.4621(3) 0.80380(10) 0.0355(5) Uani 1 1 d . . . . .
H14A H 0.551567 -0.338327 0.800411 0.043 Uiso 1 1 calc R U . . .
C14A C 0.41893(11) -0.4418(3) 0.63348(11) 0.0400(6) Uani 1 1 d . . . . .
H14B H 0.399018 -0.557149 0.628014 0.048 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
F1A B1A 1.403(2) . ?
F1B B1B 1.400(2) . ?
F2A B1A 1.370(2) . ?
F2B B1B 1.368(2) . ?
F3B C6B 1.330(2) . ?
F4B C6B 1.341(2) . ?
F3A C6A 1.335(2) . ?
F4A C6A 1.333(2) . ?
N1A C1A 1.361(2) . ?
N1A C4A 1.400(2) . ?
N1A B1A 1.549(2) . ?
F5B C6B 1.339(2) . ?
F5A C6A 1.335(2) . ?
N2A C10A 1.354(2) . ?
N2A C7A 1.400(2) . ?
N2A B1A 1.565(2) . ?
N2B C10B 1.351(2) . ?
N2B C7B 1.402(2) . ?
N2B B1B 1.566(2) . ?
N1B C1B 1.362(2) . ?
N1B C4B 1.397(2) . ?
N1B B1B 1.561(2) . ?
C12B C21B 1.396(2) . ?
C12B C17B 1.402(2) . ?
C12B C10B 1.463(2) . ?
C12A C21A 1.396(2) . ?
C12A C17A 1.401(2) . ?
C12A C10A 1.463(2) . ?
C5A C7A 1.379(2) . ?
C5A C4A 1.406(2) . ?
C5A C6A 1.509(2) . ?
C7A C8A 1.427(2) . ?
C4A C3A 1.409(2) . ?
C4B C5B 1.405(2) . ?
C4B C3B 1.412(3) . ?
C21A C20A 1.382(2) . ?
C1B C2B 1.400(2) . ?
C1B C11B 1.468(2) . ?
C10B C9B 1.427(2) . ?
C7B C5B 1.379(2) . ?
C7B C8B 1.427(2) . ?
C8B C9B 1.354(3) . ?
C21B C20B 1.380(3) . ?
C10A C9A 1.427(2) . ?
C3B C2B 1.376(3) . ?
C19B C20B 1.366(3) . ?
C19B C18B 1.372(3) . ?
C18B C17B 1.376(3) . ?
C17A C18A 1.384(2) . ?
C19A C18A 1.371(3) . ?
C19A C20A 1.380(3) . ?
C5B C6B 1.517(2) . ?
C2A C3A 1.372(2) . ?
C2A C1A 1.405(2) . ?
C1A C11A 1.472(2) . ?
C16A C15A 1.379(3) . ?
C16A C11A 1.395(2) . ?
C9A C8A 1.352(3) . ?
C16B C15B 1.382(3) . ?
C16B C11B 1.393(2) . ?
C13B C14B 1.385(3) . ?
C13B C11B 1.396(3) . ?
C13A C14A 1.386(3) . ?
C13A C11A 1.395(3) . ?
C15B N3B 1.365(3) . ?
C15A N3A 1.351(3) . ?
N3B C14B 1.365(3) . ?
N3A C14A 1.349(3) . ?

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
C1A N1A C4A 107.66(14) . . ?
C1A N1A B1A 128.08(14) . . ?
C4A N1A B1A 124.16(14) . . ?
C10A N2A C7A 107.77(13) . . ?
C10A N2A B1A 129.79(14) . . ?
C7A N2A B1A 122.17(14) . . ?
C10B N2B C7B 107.66(13) . . ?
C10B N2B B1B 129.93(14) . . ?
C7B N2B B1B 122.25(14) . . ?
C1B N1B C4B 107.61(15) . . ?
C1B N1B B1B 128.08(14) . . ?
C4B N1B B1B 124.27(14) . . ?
C21B C12B C17B 117.91(16) . . ?
C21B C12B C10B 118.03(15) . . ?
C17B C12B C10B 124.03(16) . . ?
C21A C12A C17A 118.64(16) . . ?
C21A C12A C10A 117.90(15) . . ?
C17A C12A C10A 123.45(16) . . ?
C7A C5A C4A 122.73(16) . . ?
C7A C5A C6A 116.22(15) . . ?
C4A C5A C6A 121.00(16) . . ?
C5A C7A N2A 120.71(15) . . ?
C5A C7A C8A 131.24(16) . . ?
N2A C7A C8A 107.62(15) . . ?
N1A C4A C5A 119.04(15) . . ?
N1A C4A C3A 107.77(15) . . ?
C5A C4A C3A 133.00(16) . . ?
N1B C4B C5B 118.77(16) . . ?
N1B C4B C3B 107.82(15) . . ?
C5B C4B C3B 132.94(16) . . ?
C20A C21A C12A 120.21(17) . . ?
N1B C1B C2B 109.31(15) . . ?
N1B C1B C11B 125.23(16) . . ?
C2B C1B C11B 125.46(17) . . ?
N2B C10B C9B 109.19(15) . . ?
N2B C10B C12B 126.57(15) . . ?
C9B C10B C12B 124.20(16) . . ?
C5B C7B N2B 120.68(15) . . ?
C5B C7B C8B 130.96(16) . . ?
N2B C7B C8B 107.67(15) . . ?
C9B C8B C7B 107.68(16) . . ?
C20B C21B C12B 120.48(16) . . ?
N2A C10A C9A 108.94(15) . . ?
N2A C10A C12A 126.68(15) . . ?
C9A C10A C12A 124.34(16) . . ?
C2B C3B C4B 107.49(16) . . ?
C20B C19B C18B 118.45(16) . . ?
C19B C18B C17B 122.02(17) . . ?
C18A C17A C12A 119.90(17) . . ?
C18A C19A C20A 119.43(17) . . ?
C8B C9B C10B 107.76(16) . . ?
C7B C5B C4B 122.79(16) . . ?
C7B C5B C6B 116.55(15) . . ?
C4B C5B C6B 120.29(16) . . ?
C3A C2A C1A 107.74(16) . . ?
F3B C6B F5B 106.80(16) . . ?
F3B C6B F4B 106.37(15) . . ?
F5B C6B F4B 106.67(15) . . ?
F3B C6B C5B 114.02(15) . . ?
F5B C6B C5B 111.04(15) . . ?
F4B C6B C5B 111.51(16) . . ?
N1A C1A C2A 109.11(15) . . ?
N1A C1A C11A 126.39(16) . . ?
C2A C1A C11A 124.49(16) . . ?
C18B C17B C12B 119.72(17) . . ?
C19A C18A C17A 121.04(17) . . ?
C15A C16A C11A 119.98(18) . . ?
C8A C9A C10A 107.89(16) . . ?
C15B C16B C11B 119.39(19) . . ?
C2A C3A C4A 107.70(16) . . ?
C9A C8A C7A 107.72(15) . . ?
C19A C20A C21A 120.73(18) . . ?
C14B C13B C11B 119.88(19) . . ?
C19B C20B C21B 121.37(18) . . ?
F4A C6A F3A 106.44(15) . . ?
F4A C6A F5A 106.80(15) . . ?
F3A C6A F5A 105.30(15) . . ?
F4A C6A C5A 110.79(15) . . ?
F3A C6A C5A 114.32(15) . . ?
F5A C6A C5A 112.66(15) . . ?
C16B C11B C13B 118.02(17) . . ?
C16B C11B C1B 123.27(18) . . ?
C13B C11B C1B 118.64(16) . . ?
C14A C13A C11A 119.82(19) . . ?
F2B B1B F1B 111.15(14) . . ?
F2B B1B N1B 110.65(15) . . ?
F1B B1B N1B 108.73(14) . . ?
F2B B1B N2B 111.20(14) . . ?
F1B B1B N2B 108.67(15) . . ?
N1B B1B N2B 106.28(13) . . ?
N3B C15B C16B 123.28(19) . . ?
F2A B1A F1A 110.65(14) . . ?
F2A B1A N1A 110.55(15) . . ?
F1A B1A N1A 108.77(14) . . ?
F2A B1A N2A 111.57(14) . . ?
F1A B1A N2A 107.97(15) . . ?
N1A B1A N2A 107.20(13) . . ?
N3A C15A C16A 123.55(18) . . ?
C3B C2B C1B 107.76(17) . . ?
C15B N3B C14B 116.87(18) . . ?
C14A N3A C15A 116.45(17) . . ?
C16A C11A C13A 116.80(16) . . ?
C16A C11A C1A 124.49(17) . . ?
C13A C11A C1A 118.62(17) . . ?
N3B C14B C13B 122.5(2) . . ?
N3A C14A C13A 123.4(2) . . ?

_refine_diff_density_max         0.331
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.050



####################################################################### 
# 
# 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_Ph2BODIPY
_database_code_depnum_ccdc_archive 'CCDC 2241772'
loop_
_audit_author_name
_audit_author_address
'Denis Korchagin'
;Institute of Problems of Chemical Physics
Russia
;
_audit_update_record             
;
2024-07-03 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H14 B F5 N2'
_chemical_formula_weight         412.16

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'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   22.4303(8)
_cell_length_b                   7.4381(2)
_cell_length_c                   23.5781(8)
_cell_angle_alpha                90
_cell_angle_beta                 114.362(4)
_cell_angle_gamma                90
_cell_volume                     3583.5(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100.0(2)
_cell_measurement_reflns_used    6736
_cell_measurement_theta_min      3.1560
_cell_measurement_theta_max      31.7620

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_F_000             1680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.126
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.98290
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.931
_oxdiff_exptl_absorpt_empirical_full_max 1.102
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100.0(2)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            20120
_diffrn_reflns_av_unetI/netI     0.0742
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.898
_diffrn_reflns_theta_max         29.419
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9908
_reflns_number_gt                6517
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    
'SIR-92 implemented in WinGX ver.2020.1 (Farrugia, 2020)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'XP Interactive Molecular Graphic ver.5.1 SHELXTL (BrukerAXS, 2000) & Mercury 4.2(CCDC, 2019)'
_computing_publication_material  
'WinGX publication routines ver.2020.1 (Farrugia, 2020)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0505P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9908
_refine_ls_number_parameters     541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0517
_refine_ls_wR_factor_ref         0.1185
_refine_ls_wR_factor_gt          0.1046
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_restrained_S_all      0.978
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
F1A F 0.08319(5) 0.12591(13) 0.67096(4) 0.0182(2) Uani 1 1 d . . . . .
F2A F 0.12644(5) -0.14014(14) 0.71812(4) 0.0171(2) Uani 1 1 d . . . . .
F5A F 0.08726(5) -0.06666(16) 0.43808(5) 0.0274(3) Uani 1 1 d . . . . .
F4A F 0.15620(6) 0.14565(15) 0.47911(5) 0.0279(3) Uani 1 1 d . . . . .
F3A F 0.18873(6) -0.12932(17) 0.49080(5) 0.0336(3) Uani 1 1 d . . . . .
N2A N 0.06942(7) -0.13498(19) 0.60624(6) 0.0140(3) Uani 1 1 d . . . . .
N1A N 0.17844(7) 0.01370(19) 0.66001(6) 0.0133(3) Uani 1 1 d . . . . .
C11A C 0.25864(8) 0.0546(2) 0.77172(8) 0.0137(3) Uani 1 1 d . . . . .
C7A C 0.07567(8) -0.1220(2) 0.54998(8) 0.0150(4) Uani 1 1 d . . . . .
C5A C 0.13016(8) -0.0334(2) 0.54856(8) 0.0153(4) Uani 1 1 d . . . . .
C13A C 0.32192(8) -0.0085(2) 0.80834(8) 0.0160(4) Uani 1 1 d . . . . .
H13A H 0.349643 -0.044748 0.788966 0.019 Uiso 1 1 calc R U . . .
C3A C 0.24397(9) 0.0958(2) 0.61168(8) 0.0168(4) Uani 1 1 d . . . . .
H3A H 0.258830 0.123209 0.580322 0.020 Uiso 1 1 calc R U . . .
C4A C 0.18097(8) 0.0308(2) 0.60183(8) 0.0148(4) Uani 1 1 d . . . . .
C10A C 0.01815(8) -0.2460(2) 0.59742(8) 0.0152(4) Uani 1 1 d . . . . .
C6A C 0.14007(9) -0.0213(3) 0.48898(8) 0.0194(4) Uani 1 1 d . . . . .
C16A C 0.24272(9) 0.1071(2) 0.86548(8) 0.0184(4) Uani 1 1 d . . . . .
H16A H 0.216058 0.149247 0.885223 0.022 Uiso 1 1 calc R U . . .
C17A C 0.21955(8) 0.1128(2) 0.80128(8) 0.0160(4) Uani 1 1 d . . . . .
H17A H 0.176708 0.156703 0.777157 0.019 Uiso 1 1 calc R U . . .
C8A C 0.02526(9) -0.2258(2) 0.50522(8) 0.0177(4) Uani 1 1 d . . . . .
H8A H 0.016888 -0.238879 0.462514 0.021 Uiso 1 1 calc R U . . .
C1A C 0.23819(8) 0.0601(2) 0.70396(8) 0.0143(4) Uani 1 1 d . . . . .
C18A C -0.01478(8) -0.1727(3) 0.68452(8) 0.0202(4) Uani 1 1 d . . . . .
H18A H -0.005661 -0.049118 0.681600 0.024 Uiso 1 1 calc R U . . .
C2A C 0.27920(9) 0.1117(2) 0.67421(8) 0.0165(4) Uani 1 1 d . . . . .
H2A H 0.323381 0.150487 0.694389 0.020 Uiso 1 1 calc R U . . .
C15A C 0.30507(9) 0.0398(2) 0.90134(8) 0.0187(4) Uani 1 1 d . . . . .
H15A H 0.320529 0.033662 0.945361 0.022 Uiso 1 1 calc R U . . .
C12A C -0.00468(8) -0.2976(2) 0.64535(8) 0.0162(4) Uani 1 1 d . . . . .
C22A C -0.01953(9) -0.4783(3) 0.64979(9) 0.0229(4) Uani 1 1 d . . . . .
H22A H -0.014227 -0.564194 0.622424 0.027 Uiso 1 1 calc R U . . .
B1A B 0.11401(9) -0.0342(3) 0.66698(9) 0.0131(4) Uani 1 1 d . . . . .
C9A C -0.00928(9) -0.3041(2) 0.53513(8) 0.0185(4) Uani 1 1 d . . . . .
H9A H -0.045376 -0.383539 0.516911 0.022 Uiso 1 1 calc R U . . .
C14A C 0.34432(9) -0.0182(2) 0.87247(8) 0.0183(4) Uani 1 1 d . . . . .
H14A H 0.386710 -0.064758 0.896726 0.022 Uiso 1 1 calc R U . . .
C19A C -0.03805(9) -0.2279(3) 0.72769(8) 0.0248(4) Uani 1 1 d . . . . .
H19A H -0.045244 -0.141962 0.754010 0.030 Uiso 1 1 calc R U . . .
C20A C -0.05090(9) -0.4081(3) 0.73268(9) 0.0273(5) Uani 1 1 d . . . . .
H20A H -0.065941 -0.445833 0.762999 0.033 Uiso 1 1 calc R U . . .
C21A C -0.04182(10) -0.5329(3) 0.69353(10) 0.0291(5) Uani 1 1 d . . . . .
H21A H -0.050918 -0.656313 0.696727 0.035 Uiso 1 1 calc R U . . .
F1B F 0.87970(5) 0.11137(13) 0.79907(4) 0.0165(2) Uani 1 1 d . . . . .
F2B F 0.91115(5) -0.16124(13) 0.84666(4) 0.0159(2) Uani 1 1 d . . . . .
F5B F 0.85023(6) 0.07719(17) 1.05232(5) 0.0314(3) Uani 1 1 d . . . . .
N2B N 0.91634(7) 0.09630(19) 0.91038(6) 0.0126(3) Uani 1 1 d . . . . .
N1B N 0.80898(7) -0.03849(19) 0.83893(6) 0.0129(3) Uani 1 1 d . . . . .
F3B F 0.75254(5) 0.06568(18) 0.98343(5) 0.0328(3) Uani 1 1 d . . . . .
F4B F 0.80814(6) -0.17679(16) 1.01426(5) 0.0350(3) Uani 1 1 d . . . . .
C5B C 0.83560(8) 0.0089(2) 0.94846(8) 0.0138(3) Uani 1 1 d . . . . .
C11B C 0.74842(8) -0.0817(2) 0.72302(8) 0.0141(4) Uani 1 1 d . . . . .
C4B C 0.79286(8) -0.0521(2) 0.89007(8) 0.0142(4) Uani 1 1 d . . . . .
C13B C 0.68900(9) -0.0194(2) 0.67703(8) 0.0175(4) Uani 1 1 d . . . . .
H13B H 0.654926 0.018076 0.688383 0.021 Uiso 1 1 calc R U . . .
C1B C 0.75506(8) -0.0844(2) 0.78758(8) 0.0139(4) Uani 1 1 d . . . . .
C7B C 0.89621(8) 0.0863(2) 0.95903(7) 0.0133(3) Uani 1 1 d . . . . .
C18B C 1.02177(8) 0.1168(2) 0.85417(8) 0.0162(4) Uani 1 1 d . . . . .
H18B H 1.002506 0.000580 0.847703 0.019 Uiso 1 1 calc R U . . .
C2B C 0.70400(8) -0.1322(2) 0.80565(8) 0.0161(4) Uani 1 1 d . . . . .
H2B H 0.661210 -0.169878 0.778518 0.019 Uiso 1 1 calc R U . . .
C17B C 0.79683(8) -0.1416(2) 0.70492(8) 0.0169(4) Uani 1 1 d . . . . .
H17B H 0.836845 -0.186812 0.735360 0.020 Uiso 1 1 calc R U . . .
C9B C 0.99029(9) 0.2430(2) 0.99314(8) 0.0172(4) Uani 1 1 d . . . . .
H9B H 1.027582 0.311485 1.018361 0.021 Uiso 1 1 calc R U . . .
C10B C 0.97334(8) 0.1917(2) 0.93091(8) 0.0148(4) Uani 1 1 d . . . . .
C16B C 0.78724(9) -0.1358(2) 0.64299(8) 0.0195(4) Uani 1 1 d . . . . .
H16B H 0.820550 -0.177116 0.631152 0.023 Uiso 1 1 calc R U . . .
C6B C 0.81215(8) -0.0054(3) 0.99958(8) 0.0178(4) Uani 1 1 d . . . . .
C8B C 0.94358(8) 0.1769(2) 1.01100(8) 0.0161(4) Uani 1 1 d . . . . .
H8B H 0.943051 0.189464 1.050885 0.019 Uiso 1 1 calc R U . . .
C15B C 0.72873(9) -0.0695(2) 0.59813(8) 0.0208(4) Uani 1 1 d . . . . .
H15B H 0.722386 -0.063487 0.555774 0.025 Uiso 1 1 calc R U . . .
C19B C 1.05991(9) 0.1664(3) 0.82307(8) 0.0197(4) Uani 1 1 d . . . . .
H19B H 1.066510 0.084330 0.795319 0.024 Uiso 1 1 calc R U . . .
C3B C 0.72704(8) -0.1144(2) 0.86851(8) 0.0167(4) Uani 1 1 d . . . . .
H3B H 0.703725 -0.138937 0.893356 0.020 Uiso 1 1 calc R U . . .
C12B C 1.01146(8) 0.2363(2) 0.89493(8) 0.0148(4) Uani 1 1 d . . . . .
C22B C 1.04170(9) 0.4046(3) 0.90483(9) 0.0228(4) Uani 1 1 d . . . . .
H22B H 1.036301 0.486108 0.933372 0.027 Uiso 1 1 calc R U . . .
C14B C 0.67981(9) -0.0124(2) 0.61537(8) 0.0205(4) Uani 1 1 d . . . . .
H14B H 0.639745 0.031739 0.584691 0.025 Uiso 1 1 calc R U . . .
B1B B 0.87983(9) 0.0028(3) 0.84625(9) 0.0129(4) Uani 1 1 d . . . . .
C21 C 1.07953(10) 0.4538(3) 0.87340(10) 0.0274(5) Uani 1 1 d . . . . .
H21B H 1.099385 0.569259 0.880069 0.033 Uiso 1 1 calc R U . . .
C20B C 1.08842(9) 0.3354(3) 0.83237(9) 0.0229(4) Uani 1 1 d . . . . .
H0B H 1.114028 0.369771 0.810590 0.027 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
F1A B1A 1.400(2) . ?
F2A B1A 1.369(2) . ?
F5A C6A 1.336(2) . ?
F4A C6A 1.340(2) . ?
F3A C6A 1.342(2) . ?
N2A C10A 1.360(2) . ?
N2A C7A 1.394(2) . ?
N2A B1A 1.559(2) . ?
N1A C1A 1.358(2) . ?
N1A C4A 1.402(2) . ?
N1A B1A 1.562(2) . ?
C11A C17A 1.395(2) . ?
C11A C13A 1.403(2) . ?
C11A C1A 1.470(2) . ?
C7A C5A 1.401(2) . ?
C7A C8A 1.416(2) . ?
C5A C4A 1.387(2) . ?
C5A C6A 1.513(2) . ?
C13A C14A 1.385(2) . ?
C3A C2A 1.361(2) . ?
C3A C4A 1.419(2) . ?
C10A C9A 1.406(2) . ?
C10A C12A 1.471(2) . ?
C16A C17A 1.383(2) . ?
C16A C15A 1.395(3) . ?
C8A C9A 1.374(3) . ?
C1A C2A 1.421(2) . ?
C18A C19A 1.384(3) . ?
C18A C12A 1.393(2) . ?
C15A C14A 1.385(3) . ?
C12A C22A 1.399(3) . ?
C22A C21A 1.380(3) . ?
C19A C20A 1.386(3) . ?
C20A C21A 1.382(3) . ?
F1B B1B 1.374(2) . ?
F2B B1B 1.406(2) . ?
F5B C6B 1.333(2) . ?
N2B C10B 1.365(2) . ?
N2B C7B 1.397(2) . ?
N2B B1B 1.555(2) . ?
N1B C1B 1.355(2) . ?
N1B C4B 1.398(2) . ?
N1B B1B 1.557(2) . ?
F3B C6B 1.339(2) . ?
F4B C6B 1.334(2) . ?
C5B C4B 1.390(2) . ?
C5B C7B 1.401(2) . ?
C5B C6B 1.505(2) . ?
C11B C17B 1.394(2) . ?
C11B C13B 1.405(2) . ?
C11B C1B 1.467(2) . ?
C4B C3B 1.426(2) . ?
C13B C14B 1.383(2) . ?
C1B C2B 1.422(2) . ?
C7B C8B 1.418(2) . ?
C18B C19B 1.387(2) . ?
C18B C12B 1.397(2) . ?
C2B C3B 1.360(2) . ?
C17B C16B 1.386(2) . ?
C9B C8B 1.372(2) . ?
C9B C10B 1.408(2) . ?
C10B C12B 1.469(2) . ?
C16B C15B 1.392(3) . ?
C15B C14B 1.385(3) . ?
C19B C20B 1.386(3) . ?
C12B C22B 1.397(2) . ?
C22B C21 1.386(3) . ?
C21 C20B 1.382(3) . ?

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
C10A N2A C7A 107.89(14) . . ?
C10A N2A B1A 127.86(14) . . ?
C7A N2A B1A 124.24(15) . . ?
C1A N1A C4A 107.34(15) . . ?
C1A N1A B1A 130.00(14) . . ?
C4A N1A B1A 122.44(13) . . ?
C17A C11A C13A 118.74(16) . . ?
C17A C11A C1A 123.76(15) . . ?
C13A C11A C1A 117.47(16) . . ?
N2A C7A C5A 119.12(15) . . ?
N2A C7A C8A 107.99(16) . . ?
C5A C7A C8A 132.45(16) . . ?
C4A C5A C7A 122.64(16) . . ?
C4A C5A C6A 116.07(16) . . ?
C7A C5A C6A 120.95(15) . . ?
C14A C13A C11A 120.58(17) . . ?
C2A C3A C4A 107.52(15) . . ?
C5A C4A N1A 120.33(16) . . ?
C5A C4A C3A 131.03(16) . . ?
N1A C4A C3A 108.07(14) . . ?
N2A C10A C9A 108.92(15) . . ?
N2A C10A C12A 125.52(15) . . ?
C9A C10A C12A 125.56(16) . . ?
F5A C6A F4A 106.33(14) . . ?
F5A C6A F3A 106.59(15) . . ?
F4A C6A F3A 106.64(15) . . ?
F5A C6A C5A 113.80(16) . . ?
F4A C6A C5A 111.73(15) . . ?
F3A C6A C5A 111.31(14) . . ?
C17A C16A C15A 120.31(17) . . ?
C16A C17A C11A 120.47(16) . . ?
C9A C8A C7A 107.13(15) . . ?
N1A C1A C2A 109.17(15) . . ?
N1A C1A C11A 126.14(16) . . ?
C2A C1A C11A 124.68(15) . . ?
C19A C18A C12A 120.23(18) . . ?
C3A C2A C1A 107.85(15) . . ?
C14A C15A C16A 119.68(16) . . ?
C18A C12A C22A 118.83(17) . . ?
C18A C12A C10A 122.62(17) . . ?
C22A C12A C10A 118.49(16) . . ?
C21A C22A C12A 120.66(19) . . ?
F2A B1A F1A 110.94(15) . . ?
F2A B1A N2A 110.65(15) . . ?
F1A B1A N2A 108.86(13) . . ?
F2A B1A N1A 111.28(14) . . ?
F1A B1A N1A 108.48(14) . . ?
N2A B1A N1A 106.49(14) . . ?
C8A C9A C10A 108.04(16) . . ?
C13A C14A C15A 120.17(16) . . ?
C18A C19A C20A 120.28(19) . . ?
C21A C20A C19A 119.97(19) . . ?
C22A C21A C20A 120.00(19) . . ?
C10B N2B C7B 108.02(14) . . ?
C10B N2B B1B 128.16(14) . . ?
C7B N2B B1B 123.73(14) . . ?
C1B N1B C4B 107.42(14) . . ?
C1B N1B B1B 129.98(14) . . ?
C4B N1B B1B 122.28(13) . . ?
C4B C5B C7B 122.18(16) . . ?
C4B C5B C6B 116.38(15) . . ?
C7B C5B C6B 121.39(15) . . ?
C17B C11B C13B 118.68(16) . . ?
C17B C11B C1B 123.70(15) . . ?
C13B C11B C1B 117.60(16) . . ?
C5B C4B N1B 120.84(16) . . ?
C5B C4B C3B 130.45(16) . . ?
N1B C4B C3B 108.32(14) . . ?
C14B C13B C11B 120.43(18) . . ?
N1B C1B C2B 109.11(15) . . ?
N1B C1B C11B 126.49(15) . . ?
C2B C1B C11B 124.38(15) . . ?
N2B C7B C5B 119.63(14) . . ?
N2B C7B C8B 107.67(15) . . ?
C5B C7B C8B 132.48(16) . . ?
C19B C18B C12B 120.52(17) . . ?
C3B C2B C1B 108.14(15) . . ?
C16B C17B C11B 120.72(16) . . ?
C8B C9B C10B 108.11(15) . . ?
N2B C10B C9B 108.73(15) . . ?
N2B C10B C12B 126.57(15) . . ?
C9B C10B C12B 124.70(16) . . ?
C17B C16B C15B 119.95(18) . . ?
F5B C6B F4B 106.51(15) . . ?
F5B C6B F3B 105.31(15) . . ?
F4B C6B F3B 106.56(15) . . ?
F5B C6B C5B 114.43(15) . . ?
F4B C6B C5B 111.00(15) . . ?
F3B C6B C5B 112.48(14) . . ?
C9B C8B C7B 107.46(15) . . ?
C14B C15B C16B 119.89(17) . . ?
C20B C19B C18B 120.17(18) . . ?
C2B C3B C4B 106.98(16) . . ?
C22B C12B C18B 118.58(17) . . ?
C22B C12B C10B 117.65(16) . . ?
C18B C12B C10B 123.68(16) . . ?
C21 C22B C12B 120.64(18) . . ?
C13B C14B C15B 120.30(17) . . ?
F1B B1B F2B 110.48(14) . . ?
F1B B1B N2B 110.41(15) . . ?
F2B B1B N2B 108.68(13) . . ?
F1B B1B N1B 111.42(14) . . ?
F2B B1B N1B 108.30(14) . . ?
N2B B1B N1B 107.46(13) . . ?
C20B C21 C22B 120.17(18) . . ?
C21 C20B C19B 119.89(18) . . ?

_refine_diff_density_max         0.385
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.060



_chemical_properties_physical    Photo-sensitive
_exptl_crystal_preparation       Luminescent
