# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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. 
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data_mry307
_database_code_depnum_ccdc_archive 'CCDC 2351271'
loop_
_audit_author_name
_audit_author_address
'Lourdes Infantes'
;CSIC
Spain
;
_audit_update_record             
;
2024-04-26 deposited with the CCDC.	2024-06-24 downloaded from the CCDC.
;
_audit_creation_date             2024-04-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H26 B2 F2 N4 O'
_chemical_formula_sum            'C22 H26 B2 F2 N4 O'
_chemical_formula_weight         422.09
_chemical_absolute_configuration ad
_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 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   7.3619(6)
_cell_length_b                   7.4705(6)
_cell_length_c                   20.3709(17)
_cell_angle_alpha                90
_cell_angle_beta                 99.112(3)
_cell_angle_gamma                90
_cell_volume                     1106.20(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9909
_cell_measurement_theta_min      4.40
_cell_measurement_theta_max      74.64
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.5628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/5 - Bruker AXS'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.906
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17339
_diffrn_reflns_point_group_measured_fraction_full 0.883
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.486
_diffrn_reflns_theta_min         4.396
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.906
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.779
_reflns_Friedel_fraction_full    0.857
_reflns_Friedel_fraction_max     0.822
_reflns_number_gt                3726
_reflns_number_total             3900
_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_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_molecular_graphics    Mercury
_computing_publication_material  Mercury
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.130
_refine_ls_abs_structure_details 
;
 Flack x determined using 1473 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.20(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         3900
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1190
_refine_ls_R_factor_gt           0.1166
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1615P)²+6.0338P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3143
_refine_ls_wR_factor_ref         0.3159
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H3-N3
 0.9 with sigma of 0.2
 H2A-B2 = H2B-B2
 0.99 with sigma of 0.01
 H2A-H2B
 1.4 with sigma of 0.1
 H3-O1 = H3-C20
 1.9 with sigma of 0.1
 H3-B2
 2 with sigma of 0.1
3.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C16(H16), C17(H17), C18(H18), C19(H19)
3.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F -0.8625(8) -0.7433(9) -0.3833(3) 0.0391(15) Uani 1 1 d . . . . .
F2 F -0.7327(9) -0.8764(9) -0.4646(3) 0.0373(15) Uani 1 1 d . . . . .
O1 O -0.3839(10) -0.6735(10) -0.1347(4) 0.0329(16) Uani 1 1 d D . . . .
N1 N -0.5324(12) -0.7596(13) -0.3694(4) 0.0315(19) Uani 1 1 d . . . . .
N2 N -0.7213(11) -1.0280(13) -0.3605(4) 0.0305(19) Uani 1 1 d . . . . .
N3 N -0.4978(11) -0.7950(11) -0.1051(4) 0.0262(17) Uani 1 1 d D . . . .
H3 H -0.450(12) -0.847(13) -0.063(4) 0.02(2) Uiso 1 1 d D . . . .
N4 N -0.6366(14) -0.3882(16) -0.0346(5) 0.044(2) Uani 1 1 d . . . . .
C1 C -0.4678(15) -0.6108(16) -0.3918(5) 0.036(2) Uani 1 1 d . . . . .
C2 C -0.2995(15) -0.5665(18) -0.3522(6) 0.041(3) Uani 1 1 d . . . . .
H2 H -0.226014 -0.464589 -0.357565 0.049 Uiso 1 1 calc R U . . .
C3 C -0.2600(15) -0.6963(17) -0.3043(5) 0.036(2) Uani 1 1 d . . . . .
C4 C -0.4054(13) -0.8227(16) -0.3148(5) 0.031(2) Uani 1 1 d . . . . .
C5 C -0.4357(14) -0.9833(16) -0.2849(5) 0.030(2) Uani 1 1 d . . . . .
C6 C -0.5929(12) -1.0911(14) -0.3080(5) 0.026(2) Uani 1 1 d . . . . .
C7 C -0.6463(12) -1.2636(15) -0.2907(5) 0.029(2) Uani 1 1 d . . . . .
C8 C -0.8051(16) -1.3067(15) -0.3325(5) 0.033(2) Uani 1 1 d . . . . .
H8 H -0.872496 -1.415241 -0.332972 0.040 Uiso 1 1 calc R U . . .
C9 C -0.8487(15) -1.1566(15) -0.3749(5) 0.032(2) Uani 1 1 d . . . . .
C10 C -0.5663(19) -0.5064(18) -0.4484(6) 0.045(3) Uani 1 1 d . . . . .
H10A H -0.554147 -0.566720 -0.490211 0.068 Uiso 1 1 calc R U . . .
H10B H -0.513073 -0.386146 -0.448216 0.068 Uiso 1 1 calc R U . . .
H10C H -0.696751 -0.497395 -0.444189 0.068 Uiso 1 1 calc R U . . .
C11 C -0.0877(15) -0.6959(18) -0.2539(5) 0.038(3) Uani 1 1 d . . . . .
H11A H 0.008435 -0.763634 -0.271200 0.057 Uiso 1 1 calc R U . . .
H11B H -0.112625 -0.751372 -0.212666 0.057 Uiso 1 1 calc R U . . .
H11C H -0.046449 -0.572287 -0.244947 0.057 Uiso 1 1 calc R U . . .
C12 C -0.5537(16) -1.3887(14) -0.2375(5) 0.033(2) Uani 1 1 d . . . . .
H12A H -0.422858 -1.398918 -0.240953 0.050 Uiso 1 1 calc R U . . .
H12B H -0.611460 -1.507022 -0.243335 0.050 Uiso 1 1 calc R U . . .
H12C H -0.566757 -1.341321 -0.193611 0.050 Uiso 1 1 calc R U . . .
C13 C -1.0095(19) -1.1417(18) -0.4307(5) 0.045(3) Uani 1 1 d . . . . .
H13A H -1.078076 -1.031627 -0.425261 0.067 Uiso 1 1 calc R U . . .
H13B H -1.090639 -1.245264 -0.429650 0.067 Uiso 1 1 calc R U . . .
H13C H -0.964156 -1.138393 -0.473387 0.067 Uiso 1 1 calc R U . . .
C14 C -0.3030(12) -1.0471(14) -0.2266(5) 0.026(2) Uani 1 1 d . . . . .
C15 C -0.3450(13) -1.0351(14) -0.1606(5) 0.028(2) Uani 1 1 d . . . . .
C16 C -0.2124(15) -1.1010(14) -0.1095(5) 0.033(2) Uani 1 1 d . . . . .
H16 H -0.237854 -1.098232 -0.065192 0.040 Uiso 1 1 calc R U . . .
C17 C -0.0459(16) -1.1699(15) -0.1208(5) 0.036(2) Uani 1 1 d . . . . .
H17 H 0.044882 -1.203695 -0.084451 0.043 Uiso 1 1 calc R U . . .
C18 C -0.0112(15) -1.1899(15) -0.1863(5) 0.033(2) Uani 1 1 d . . . . .
H18 H 0.097071 -1.248100 -0.195223 0.039 Uiso 1 1 calc R U . . .
C19 C -0.1396(13) -1.1221(15) -0.2378(5) 0.032(2) Uani 1 1 d . . . . .
H19 H -0.113871 -1.127729 -0.281956 0.038 Uiso 1 1 calc R U . . .
C20 C -0.5229(12) -0.9632(15) -0.1465(5) 0.029(2) Uani 1 1 d D . . . .
H20A H -0.584030 -1.055141 -0.122586 0.034 Uiso 1 1 calc R U . . .
H20B H -0.603949 -0.937286 -0.188966 0.034 Uiso 1 1 calc R U . . .
C21 C -0.6558(15) -0.5161(17) -0.0603(5) 0.034(2) Uani 1 1 d . . . . .
C22 C -0.2270(16) -0.6176(16) -0.0895(7) 0.041(3) Uani 1 1 d . . . . .
H22A H -0.146535 -0.546212 -0.113335 0.062 Uiso 1 1 calc R U . . .
H22B H -0.159867 -0.722918 -0.069943 0.062 Uiso 1 1 calc R U . . .
H22C H -0.266207 -0.544998 -0.054246 0.062 Uiso 1 1 calc R U . . .
B1 B -0.7196(15) -0.8463(16) -0.3955(6) 0.027(2) Uani 1 1 d . . . . .
B2 B -0.6881(16) -0.7135(15) -0.0970(6) 0.031(3) Uani 1 1 d D . . . .
H2A H -0.770(10) -0.791(11) -0.075(4) 0.02(2) Uiso 1 1 d D . . . .
H2B H -0.747(10) -0.658(11) -0.139(2) 0.003(19) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 B1 1.358(13) . ?
F2 B1 1.414(12) . ?
O1 N3 1.432(10) . ?
O1 C22 1.420(14) . ?
N1 C1 1.318(15) . ?
N1 C4 1.416(12) . ?
N1 B1 1.539(14) . ?
N2 C6 1.394(13) . ?
N2 C9 1.342(14) . ?
N2 B1 1.534(15) . ?
N3 H3 0.95(8) . ?
N3 C20 1.508(13) . ?
N3 B2 1.560(14) . ?
N4 C21 1.088(16) . ?
C1 C2 1.407(16) . ?
C1 C10 1.483(16) . ?
C2 H2 0.9500 . ?
C2 C3 1.373(17) . ?
C3 C4 1.418(16) . ?
C3 C11 1.501(15) . ?
C4 C5 1.380(16) . ?
C5 C6 1.427(14) . ?
C5 C14 1.491(13) . ?
C6 C7 1.407(15) . ?
C7 C8 1.371(14) . ?
C7 C12 1.510(15) . ?
C8 H8 0.9500 . ?
C8 C9 1.421(15) . ?
C9 C13 1.510(14) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.429(13) . ?
C14 C19 1.378(13) . ?
C15 C16 1.400(13) . ?
C15 C20 1.485(13) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(16) . ?
C17 H17 0.9500 . ?
C17 C18 1.406(15) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(15) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 B2 1.653(16) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
B2 H2A 0.987(14) . ?
B2 H2B 0.986(14) . ?

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
C22 O1 N3 112.7(8) . . ?
C1 N1 C4 108.8(9) . . ?
C1 N1 B1 126.0(9) . . ?
C4 N1 B1 125.1(9) . . ?
C6 N2 B1 127.0(9) . . ?
C9 N2 C6 106.9(9) . . ?
C9 N2 B1 126.1(8) . . ?
O1 N3 H3 118(5) . . ?
O1 N3 C20 108.8(7) . . ?
O1 N3 B2 113.1(8) . . ?
C20 N3 H3 99(6) . . ?
C20 N3 B2 110.6(7) . . ?
B2 N3 H3 106(5) . . ?
N1 C1 C2 109.5(10) . . ?
N1 C1 C10 123.6(11) . . ?
C2 C1 C10 126.9(11) . . ?
C1 C2 H2 126.0 . . ?
C3 C2 C1 108.0(11) . . ?
C3 C2 H2 126.0 . . ?
C2 C3 C4 107.1(10) . . ?
C2 C3 C11 123.0(11) . . ?
C4 C3 C11 129.9(10) . . ?
N1 C4 C3 106.6(9) . . ?
C5 C4 N1 120.2(9) . . ?
C5 C4 C3 133.1(9) . . ?
C4 C5 C6 121.7(9) . . ?
C4 C5 C14 119.9(9) . . ?
C6 C5 C14 118.5(9) . . ?
N2 C6 C5 118.5(9) . . ?
N2 C6 C7 108.6(9) . . ?
C7 C6 C5 132.7(9) . . ?
C6 C7 C12 129.3(9) . . ?
C8 C7 C6 107.7(9) . . ?
C8 C7 C12 122.9(10) . . ?
C7 C8 H8 126.9 . . ?
C7 C8 C9 106.3(9) . . ?
C9 C8 H8 126.9 . . ?
N2 C9 C8 110.4(9) . . ?
N2 C9 C13 123.3(10) . . ?
C8 C9 C13 126.2(10) . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C5 121.1(8) . . ?
C19 C14 C5 118.6(8) . . ?
C19 C14 C15 120.3(9) . . ?
C14 C15 C20 122.3(8) . . ?
C16 C15 C14 116.7(9) . . ?
C16 C15 C20 121.0(9) . . ?
C15 C16 H16 118.7 . . ?
C17 C16 C15 122.6(10) . . ?
C17 C16 H16 118.7 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.9(9) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 120.9 . . ?
C19 C18 C17 118.2(10) . . ?
C19 C18 H18 120.9 . . ?
C14 C19 C18 122.1(10) . . ?
C14 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
N3 C20 H20A 109.2 . . ?
N3 C20 H20B 109.2 . . ?
C15 C20 N3 112.1(8) . . ?
C15 C20 H20A 109.2 . . ?
C15 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
N4 C21 B2 177.8(12) . . ?
O1 C22 H22A 109.5 . . ?
O1 C22 H22B 109.5 . . ?
O1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
F1 B1 F2 109.9(8) . . ?
F1 B1 N1 112.1(9) . . ?
F1 B1 N2 110.7(8) . . ?
F2 B1 N1 109.0(8) . . ?
F2 B1 N2 108.5(9) . . ?
N2 B1 N1 106.5(8) . . ?
N3 B2 C21 109.2(8) . . ?
N3 B2 H2A 116(6) . . ?
N3 B2 H2B 111(5) . . ?
C21 B2 H2A 112(6) . . ?
C21 B2 H2B 92(5) . . ?
H2A B2 H2B 115(7) . . ?

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
O1 N3 C20 C15 49.7(10) . . . . ?
O1 N3 B2 C21 -50.1(10) . . . . ?
N1 C1 C2 C3 0.9(14) . . . . ?
N1 C4 C5 C6 0.6(15) . . . . ?
N1 C4 C5 C14 -178.9(9) . . . . ?
N2 C6 C7 C8 0.4(11) . . . . ?
N2 C6 C7 C12 179.8(10) . . . . ?
C1 N1 C4 C3 1.8(12) . . . . ?
C1 N1 C4 C5 -176.0(10) . . . . ?
C1 N1 B1 F1 -66.2(13) . . . . ?
C1 N1 B1 F2 55.7(13) . . . . ?
C1 N1 B1 N2 172.6(10) . . . . ?
C1 C2 C3 C4 0.3(13) . . . . ?
C1 C2 C3 C11 178.4(11) . . . . ?
C2 C3 C4 N1 -1.2(12) . . . . ?
C2 C3 C4 C5 176.2(12) . . . . ?
C3 C4 C5 C6 -176.5(11) . . . . ?
C3 C4 C5 C14 4.0(17) . . . . ?
C4 N1 C1 C2 -1.7(12) . . . . ?
C4 N1 C1 C10 -179.2(11) . . . . ?
C4 N1 B1 F1 110.3(11) . . . . ?
C4 N1 B1 F2 -127.8(10) . . . . ?
C4 N1 B1 N2 -10.9(13) . . . . ?
C4 C5 C6 N2 -2.3(14) . . . . ?
C4 C5 C6 C7 173.3(10) . . . . ?
C4 C5 C14 C15 103.8(11) . . . . ?
C4 C5 C14 C19 -77.6(13) . . . . ?
C5 C6 C7 C8 -175.5(10) . . . . ?
C5 C6 C7 C12 3.9(18) . . . . ?
C5 C14 C15 C16 179.1(10) . . . . ?
C5 C14 C15 C20 1.4(16) . . . . ?
C5 C14 C19 C18 -177.9(10) . . . . ?
C6 N2 C9 C8 -0.6(11) . . . . ?
C6 N2 C9 C13 -178.2(10) . . . . ?
C6 N2 B1 F1 -112.8(11) . . . . ?
C6 N2 B1 F2 126.6(10) . . . . ?
C6 N2 B1 N1 9.3(13) . . . . ?
C6 C5 C14 C15 -75.7(13) . . . . ?
C6 C5 C14 C19 102.9(11) . . . . ?
C6 C7 C8 C9 -0.7(11) . . . . ?
C7 C8 C9 N2 0.8(12) . . . . ?
C7 C8 C9 C13 178.3(11) . . . . ?
C9 N2 C6 C5 176.7(9) . . . . ?
C9 N2 C6 C7 0.1(11) . . . . ?
C9 N2 B1 F1 66.9(13) . . . . ?
C9 N2 B1 F2 -53.8(13) . . . . ?
C9 N2 B1 N1 -171.1(9) . . . . ?
C10 C1 C2 C3 178.3(11) . . . . ?
C11 C3 C4 N1 -179.2(11) . . . . ?
C11 C3 C4 C5 -2(2) . . . . ?
C12 C7 C8 C9 179.9(9) . . . . ?
C14 C5 C6 N2 177.2(8) . . . . ?
C14 C5 C6 C7 -7.2(16) . . . . ?
C14 C15 C16 C17 1.9(16) . . . . ?
C14 C15 C20 N3 -116.6(10) . . . . ?
C15 C14 C19 C18 0.6(16) . . . . ?
C15 C16 C17 C18 -5.5(17) . . . . ?
C16 C15 C20 N3 65.8(12) . . . . ?
C16 C17 C18 C19 6.5(16) . . . . ?
C17 C18 C19 C14 -4.1(16) . . . . ?
C19 C14 C15 C16 0.6(15) . . . . ?
C19 C14 C15 C20 -177.1(10) . . . . ?
C20 N3 B2 C21 -172.4(8) . . . . ?
C20 C15 C16 C17 179.6(11) . . . . ?
C22 O1 N3 C20 -124.7(8) . . . . ?
C22 O1 N3 B2 111.9(9) . . . . ?
B1 N1 C1 C2 175.2(10) . . . . ?
B1 N1 C1 C10 -2.3(17) . . . . ?
B1 N1 C4 C3 -175.1(9) . . . . ?
B1 N1 C4 C5 7.0(15) . . . . ?
B1 N2 C6 C5 -3.6(14) . . . . ?
B1 N2 C6 C7 179.8(9) . . . . ?
B1 N2 C9 C8 179.7(9) . . . . ?
B1 N2 C9 C13 2.1(16) . . . . ?
B2 N3 C20 C15 174.6(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
