# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_HL
_database_code_depnum_ccdc_archive 'CCDC 2447546'
loop_
_audit_author_name
_audit_author_address
'Subash Ch Sahoo'
;Panjab University Chandigarh
India
;
_audit_update_record             
;
2025-04-29 deposited with the CCDC.	2025-11-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H25 N3 O3'
_chemical_compound_source        synthesized
_chemical_melting_point          ?

_exptl_crystal_description       neddle
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         415.48

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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'

_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.
;

_cell_length_a                   7.3800(3)
_cell_length_b                   12.4611(6)
_cell_length_c                   23.4280(12)
_cell_angle_alpha                90
_cell_angle_beta                 94.145(4)
_cell_angle_gamma                90
_cell_volume                     2148.87(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7543
_cell_measurement_theta_min      3.146
_cell_measurement_theta_max      27.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_F_000             880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.006
_exptl_crystal_size_mid          0.004
_exptl_crystal_size_min          0.003
_exptl_absorpt_coefficient_mu    0.086
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube microfocused'
_diffrn_source_type              'Supernova Mo'
__diffrn_measurement_device      'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22052
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.214
_diffrn_reflns_theta_max         27.097
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             4463
_reflns_number_gt                2242
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1153P)²+0.1003P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.005(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4463
_refine_ls_number_parameters     284
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1166
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.2114
_refine_ls_wR_factor_gt          0.1748
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_restrained_S_all      0.970
_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
O1 O 0.6993(2) 0.58884(16) 0.67809(8) 0.0941(6) Uani 1 1 d . . . . .
H1 H 0.723528 0.544972 0.653692 0.141 Uiso 1 1 calc R U . . .
O3 O 0.6317(3) 0.14307(15) 0.52658(9) 0.0955(6) Uani 1 1 d . . . . .
N3 N 0.8878(3) 0.24224(15) 0.52313(8) 0.0656(5) Uani 1 1 d . . . . .
O2 O 1.1353(3) 0.34656(16) 0.51795(9) 0.1030(7) Uani 1 1 d . . . . .
N1 N 0.6470(3) 0.46998(16) 0.58804(8) 0.0749(6) Uani 1 1 d . . . . .
N2 N 0.2052(3) 0.7831(2) 0.74568(10) 0.0889(7) Uani 1 1 d . . . . .
C2 C 0.4066(3) 0.56384(17) 0.62880(9) 0.0611(6) Uani 1 1 d . . . . .
C24 C 1.0073(3) 0.10851(18) 0.43710(10) 0.0632(6) Uani 1 1 d . . . . .
C3 C 0.5200(3) 0.61111(19) 0.67266(10) 0.0656(6) Uani 1 1 d . . . . .
C1 C 0.4777(3) 0.49113(18) 0.58820(9) 0.0659(6) Uani 1 1 d . . . . .
H1A H 0.397459 0.458405 0.561127 0.079 Uiso 1 1 calc R U . . .
C23 C 1.1139(3) 0.19634(19) 0.45653(10) 0.0642(6) Uani 1 1 d . . . . .
C5 C 0.2693(3) 0.7107(2) 0.70730(10) 0.0676(7) Uani 1 1 d . . . . .
C14 C 0.7756(3) 0.15663(19) 0.50494(11) 0.0700(7) Uani 1 1 d . . . . .
C15 C 0.8391(3) 0.08713(18) 0.45993(11) 0.0656(6) Uani 1 1 d . . . . .
C4 C 0.4521(3) 0.6820(2) 0.71070(10) 0.0728(7) Uani 1 1 d . . . . .
H4 H 0.530187 0.711519 0.739431 0.087 Uiso 1 1 calc R U . . .
C7 C 0.2247(3) 0.5922(2) 0.62642(10) 0.0705(7) Uani 1 1 d . . . . .
H7 H 0.146067 0.561568 0.598184 0.085 Uiso 1 1 calc R U . . .
C25 C 1.0509(3) 0.2674(2) 0.50075(11) 0.0709(7) Uani 1 1 d . . . . .
C6 C 0.1554(3) 0.6635(2) 0.66383(11) 0.0731(7) Uani 1 1 d . . . . .
H6 H 0.032367 0.680491 0.660346 0.088 Uiso 1 1 calc R U . . .
C12 C 0.7087(4) 0.4006(2) 0.54331(10) 0.0771(7) Uani 1 1 d . . . . .
H12A H 0.778144 0.442485 0.517648 0.093 Uiso 1 1 calc R U . . .
H12B H 0.604372 0.370814 0.521231 0.093 Uiso 1 1 calc R U . . .
C19 C 1.0709(4) 0.0402(2) 0.39488(11) 0.0762(7) Uani 1 1 d . . . . .
C13 C 0.8243(3) 0.3112(2) 0.56851(10) 0.0768(7) Uani 1 1 d . . . . .
H13A H 0.928033 0.340952 0.590918 0.092 Uiso 1 1 calc R U . . .
H13B H 0.754505 0.268784 0.593826 0.092 Uiso 1 1 calc R U . . .
C22 C 1.2785(4) 0.2150(2) 0.43432(12) 0.0826(8) Uani 1 1 d . . . . .
H22 H 1.348075 0.273723 0.447002 0.099 Uiso 1 1 calc R U . . .
C16 C 0.7378(4) 0.0003(2) 0.44089(13) 0.0841(8) Uani 1 1 d . . . . .
H16 H 0.627810 -0.014461 0.456295 0.101 Uiso 1 1 calc R U . . .
C20 C 1.2425(5) 0.0620(3) 0.37425(13) 0.0944(9) Uani 1 1 d . . . . .
H20 H 1.287491 0.016570 0.347121 0.113 Uiso 1 1 calc R U . . .
C18 C 0.9606(5) -0.0467(2) 0.37597(14) 0.0997(9) Uani 1 1 d . . . . .
H18 H 0.998988 -0.091821 0.347595 0.120 Uiso 1 1 calc R U . . .
C8 C 0.0150(4) 0.8098(3) 0.74753(13) 0.0992(9) Uani 1 1 d . . . . .
H8A H -0.047470 0.794564 0.710571 0.119 Uiso 1 1 calc R U . . .
H8B H 0.003563 0.886048 0.754812 0.119 Uiso 1 1 calc R U . . .
C17 C 0.7999(5) -0.0659(2) 0.39829(15) 0.0995(9) Uani 1 1 d . . . . .
H17 H 0.729728 -0.124012 0.385115 0.119 Uiso 1 1 calc R U . . .
C21 C 1.3420(4) 0.1470(3) 0.39304(13) 0.0952(9) Uani 1 1 d . . . . .
H21 H 1.453661 0.160384 0.378413 0.114 Uiso 1 1 calc R U . . .
C10 C 0.3324(4) 0.8398(3) 0.78591(14) 0.1004(10) Uani 1 1 d . . . . .
H10A H 0.421624 0.789549 0.802533 0.120 Uiso 1 1 calc R U . . .
H10B H 0.266858 0.869569 0.816665 0.120 Uiso 1 1 calc R U . . .
C9 C -0.0729(4) 0.7490(3) 0.79236(14) 0.1258(13) Uani 1 1 d . . . . .
H9A H -0.084983 0.675078 0.781135 0.189 Uiso 1 1 calc R U . . .
H9B H -0.190901 0.778586 0.797139 0.189 Uiso 1 1 calc R U . . .
H9C H 0.000345 0.753848 0.827838 0.189 Uiso 1 1 calc R U . . .
C11 C 0.4281(5) 0.9289(3) 0.75671(18) 0.1328(14) Uani 1 1 d . . . . .
H11A H 0.490602 0.899814 0.725666 0.199 Uiso 1 1 calc R U . . .
H11B H 0.514029 0.962662 0.783697 0.199 Uiso 1 1 calc R U . . .
H11C H 0.340550 0.980871 0.742157 0.199 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
O1 C3 1.349(3) . ?
O1 H1 0.8200 . ?
O3 C14 1.221(3) . ?
N3 C25 1.383(3) . ?
N3 C14 1.398(3) . ?
N3 C13 1.470(3) . ?
O2 C25 1.219(3) . ?
N1 C1 1.277(3) . ?
N1 C12 1.457(3) . ?
N2 C5 1.381(3) . ?
N2 C8 1.446(3) . ?
N2 C10 1.464(4) . ?
C2 C7 1.385(3) . ?
C2 C3 1.407(3) . ?
C2 C1 1.440(3) . ?
C24 C23 1.404(3) . ?
C24 C19 1.410(3) . ?
C24 C15 1.412(3) . ?
C3 C4 1.375(3) . ?
C1 H1A 0.9300 . ?
C23 C22 1.375(3) . ?
C23 C25 1.464(3) . ?
C5 C4 1.392(3) . ?
C5 C6 1.403(3) . ?
C14 C15 1.467(3) . ?
C15 C16 1.371(3) . ?
C4 H4 0.9300 . ?
C7 C6 1.373(3) . ?
C7 H7 0.9300 . ?
C6 H6 0.9300 . ?
C12 C13 1.498(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C19 C18 1.408(4) . ?
C19 C20 1.414(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C22 C21 1.393(4) . ?
C22 H22 0.9300 . ?
C16 C17 1.398(4) . ?
C16 H16 0.9300 . ?
C20 C21 1.345(4) . ?
C20 H20 0.9300 . ?
C18 C17 1.351(4) . ?
C18 H18 0.9300 . ?
C8 C9 1.482(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C17 H17 0.9300 . ?
C21 H21 0.9300 . ?
C10 C11 1.505(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 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
C3 O1 H1 109.5 . . ?
C25 N3 C14 124.8(2) . . ?
C25 N3 C13 118.2(2) . . ?
C14 N3 C13 117.00(19) . . ?
C1 N1 C12 118.8(2) . . ?
C5 N2 C8 123.3(2) . . ?
C5 N2 C10 120.0(2) . . ?
C8 N2 C10 116.6(2) . . ?
C7 C2 C3 116.5(2) . . ?
C7 C2 C1 122.2(2) . . ?
C3 C2 C1 121.3(2) . . ?
C23 C24 C19 119.4(2) . . ?
C23 C24 C15 120.8(2) . . ?
C19 C24 C15 119.9(2) . . ?
O1 C3 C4 118.2(2) . . ?
O1 C3 C2 120.7(2) . . ?
C4 C3 C2 121.1(2) . . ?
N1 C1 C2 122.4(2) . . ?
N1 C1 H1A 118.8 . . ?
C2 C1 H1A 118.8 . . ?
C22 C23 C24 119.9(2) . . ?
C22 C23 C25 120.0(2) . . ?
C24 C23 C25 120.1(2) . . ?
N2 C5 C4 120.5(2) . . ?
N2 C5 C6 122.1(2) . . ?
C4 C5 C6 117.5(2) . . ?
O3 C14 N3 119.5(2) . . ?
O3 C14 C15 123.3(2) . . ?
N3 C14 C15 117.2(2) . . ?
C16 C15 C24 120.0(2) . . ?
C16 C15 C14 120.3(2) . . ?
C24 C15 C14 119.7(2) . . ?
C3 C4 C5 121.7(2) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C6 C7 C2 123.0(2) . . ?
C6 C7 H7 118.5 . . ?
C2 C7 H7 118.5 . . ?
O2 C25 N3 119.8(2) . . ?
O2 C25 C23 122.8(2) . . ?
N3 C25 C23 117.4(2) . . ?
C7 C6 C5 120.2(2) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
N1 C12 C13 110.9(2) . . ?
N1 C12 H12A 109.5 . . ?
C13 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C18 C19 C24 118.1(3) . . ?
C18 C19 C20 123.5(3) . . ?
C24 C19 C20 118.4(3) . . ?
N3 C13 C12 110.61(19) . . ?
N3 C13 H13A 109.5 . . ?
C12 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C23 C22 C21 120.7(3) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C15 C16 C17 119.9(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C21 C20 C19 121.4(3) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C17 C18 C19 121.2(3) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
N2 C8 C9 112.3(3) . . ?
N2 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
N2 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C18 C17 C16 121.0(3) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C20 C21 C22 120.2(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
N2 C10 C11 111.3(3) . . ?
N2 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
N2 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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
C7 C2 C3 O1 -179.5(2) . . . . ?
C1 C2 C3 O1 -0.5(3) . . . . ?
C7 C2 C3 C4 -0.3(3) . . . . ?
C1 C2 C3 C4 178.8(2) . . . . ?
C12 N1 C1 C2 -176.3(2) . . . . ?
C7 C2 C1 N1 175.5(2) . . . . ?
C3 C2 C1 N1 -3.5(3) . . . . ?
C19 C24 C23 C22 0.1(3) . . . . ?
C15 C24 C23 C22 179.1(2) . . . . ?
C19 C24 C23 C25 -179.4(2) . . . . ?
C15 C24 C23 C25 -0.3(3) . . . . ?
C8 N2 C5 C4 -174.8(3) . . . . ?
C10 N2 C5 C4 7.3(4) . . . . ?
C8 N2 C5 C6 5.2(4) . . . . ?
C10 N2 C5 C6 -172.7(3) . . . . ?
C25 N3 C14 O3 -178.1(2) . . . . ?
C13 N3 C14 O3 0.5(3) . . . . ?
C25 N3 C14 C15 1.8(3) . . . . ?
C13 N3 C14 C15 -179.58(19) . . . . ?
C23 C24 C15 C16 -179.3(2) . . . . ?
C19 C24 C15 C16 -0.2(3) . . . . ?
C23 C24 C15 C14 -0.7(3) . . . . ?
C19 C24 C15 C14 178.4(2) . . . . ?
O3 C14 C15 C16 -1.5(4) . . . . ?
N3 C14 C15 C16 178.6(2) . . . . ?
O3 C14 C15 C24 179.9(2) . . . . ?
N3 C14 C15 C24 0.0(3) . . . . ?
O1 C3 C4 C5 178.8(2) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
N2 C5 C4 C3 -179.2(2) . . . . ?
C6 C5 C4 C3 0.8(4) . . . . ?
C3 C2 C7 C6 0.8(3) . . . . ?
C1 C2 C7 C6 -178.3(2) . . . . ?
C14 N3 C25 O2 177.0(2) . . . . ?
C13 N3 C25 O2 -1.6(4) . . . . ?
C14 N3 C25 C23 -2.8(3) . . . . ?
C13 N3 C25 C23 178.61(19) . . . . ?
C22 C23 C25 O2 2.8(4) . . . . ?
C24 C23 C25 O2 -177.8(2) . . . . ?
C22 C23 C25 N3 -177.5(2) . . . . ?
C24 C23 C25 N3 2.0(3) . . . . ?
C2 C7 C6 C5 -0.5(4) . . . . ?
N2 C5 C6 C7 179.7(2) . . . . ?
C4 C5 C6 C7 -0.3(4) . . . . ?
C1 N1 C12 C13 -128.5(2) . . . . ?
C23 C24 C19 C18 -179.6(2) . . . . ?
C15 C24 C19 C18 1.3(3) . . . . ?
C23 C24 C19 C20 1.1(3) . . . . ?
C15 C24 C19 C20 -178.0(2) . . . . ?
C25 N3 C13 C12 90.1(3) . . . . ?
C14 N3 C13 C12 -88.6(3) . . . . ?
N1 C12 C13 N3 -179.37(19) . . . . ?
C24 C23 C22 C21 -0.7(4) . . . . ?
C25 C23 C22 C21 178.8(2) . . . . ?
C24 C15 C16 C17 -1.0(4) . . . . ?
C14 C15 C16 C17 -179.5(2) . . . . ?
C18 C19 C20 C21 179.1(3) . . . . ?
C24 C19 C20 C21 -1.6(4) . . . . ?
C24 C19 C18 C17 -1.3(4) . . . . ?
C20 C19 C18 C17 178.0(3) . . . . ?
C5 N2 C8 C9 98.0(3) . . . . ?
C10 N2 C8 C9 -84.1(4) . . . . ?
C19 C18 C17 C16 0.2(5) . . . . ?
C15 C16 C17 C18 1.0(4) . . . . ?
C19 C20 C21 C22 1.0(5) . . . . ?
C23 C22 C21 C20 0.1(4) . . . . ?
C5 N2 C10 C11 76.3(4) . . . . ?
C8 N2 C10 C11 -101.7(3) . . . . ?

_refine_diff_density_max         0.167
_refine_diff_density_min         -0.132
_refine_diff_density_rms         0.034



####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2447547'
loop_
_audit_author_name
_audit_author_address
'Subash Ch Sahoo'
;Panjab University Chandigarh
India
;
_audit_update_record             
;
2025-04-29 deposited with the CCDC.	2025-11-26 downloaded from the CCDC.
;
_audit_creation_date             2024-06-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C25 H24 B F2 N3 O3'
_chemical_formula_sum            'C25 H24 B F2 N3 O3'
_chemical_compound_source        synthesized
_chemical_formula_weight         463.28
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_diffrn_ambient_temperature      293(2)
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_chemical_absolute_configuration ?
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.26841(9)
_cell_length_b                   11.17334(16)
_cell_length_c                   15.2630(2)
_cell_angle_alpha                107.7558(12)
_cell_angle_beta                 93.6937(10)
_cell_angle_gamma                100.5168(11)
_cell_volume                     1151.08(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12080
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      3.146
_shelx_estimated_absorpt_T_max   1.000
_shelx_estimated_absorpt_T_min   0.999
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.99
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.009
_exptl_crystal_size_mid          0.007
_exptl_crystal_size_min          0.004
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37033
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.397
_diffrn_reflns_theta_min         1.959
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.954
__diffrn_measurement_device      'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube xray'
_diffrn_source_type              'Supernova Mo'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3351
_reflns_number_total             5005
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.150
_refine_diff_density_rms         0.032
_refine_ls_extinction_coef       0.0070(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         5005
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      1.049
_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)+(0.0566P)²+0.1071P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1251
_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.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C10(H10A,H10B), C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C7(H7), C6(H6), C22(H22), C16(H16), C21(H21), C20(H20),
 C18(H18), C17(H17)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_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
F2 F 0.42846(12) 0.35453(8) 0.20858(6) 0.0594(3) Uani 1 1 d . . . . .
F1 F 0.28054(12) 0.35902(9) 0.07480(6) 0.0648(3) Uani 1 1 d . . . . .
O1 O 0.35091(14) 0.54334(9) 0.20479(7) 0.0500(3) Uani 1 1 d . . . . .
N1 N 0.60421(16) 0.46585(11) 0.11760(8) 0.0445(3) Uani 1 1 d . . . . .
O2 O 0.89773(17) 0.61897(11) 0.30043(8) 0.0680(3) Uani 1 1 d . . . . .
N3 N 0.84746(16) 0.40074(11) 0.25295(8) 0.0460(3) Uani 1 1 d . . . . .
O3 O 0.79090(18) 0.18371(11) 0.20387(9) 0.0736(4) Uani 1 1 d . . . . .
N2 N 0.2216(2) 0.95125(12) 0.22142(10) 0.0611(4) Uani 1 1 d . . . . .
C2 C 0.5491(2) 0.67460(14) 0.13635(10) 0.0457(3) Uani 1 1 d . . . . .
C3 C 0.3940(2) 0.65341(13) 0.18487(10) 0.0446(3) Uani 1 1 d . . . . .
C1 C 0.6541(2) 0.57840(14) 0.10851(10) 0.0481(4) Uani 1 1 d . . . . .
H1 H 0.763804 0.596360 0.082495 0.058 Uiso 1 1 calc R U . . .
C23 C 0.8037(2) 0.51890(15) 0.41116(10) 0.0518(4) Uani 1 1 d . . . . .
C25 C 0.8530(2) 0.52009(15) 0.31938(11) 0.0498(4) Uani 1 1 d . . . . .
C14 C 0.7940(2) 0.28247(15) 0.26669(11) 0.0521(4) Uani 1 1 d . . . . .
C4 C 0.2883(2) 0.74517(13) 0.21478(10) 0.0496(4) Uani 1 1 d . . . . .
H4 H 0.188570 0.729744 0.247841 0.059 Uiso 1 1 calc R U . . .
C12 C 0.7232(2) 0.37081(15) 0.09056(10) 0.0501(4) Uani 1 1 d . . . . .
H12A H 0.763318 0.369449 0.030933 0.060 Uiso 1 1 calc R U . . .
H12B H 0.648937 0.286162 0.083419 0.060 Uiso 1 1 calc R U . . .
C24 C 0.7507(2) 0.40145(17) 0.42817(11) 0.0552(4) Uani 1 1 d . . . . .
C15 C 0.7432(2) 0.28343(16) 0.35840(11) 0.0561(4) Uani 1 1 d . . . . .
C5 C 0.3301(2) 0.86215(14) 0.19574(10) 0.0518(4) Uani 1 1 d . . . . .
C7 C 0.5928(2) 0.79311(15) 0.12050(11) 0.0549(4) Uani 1 1 d . . . . .
H7 H 0.695901 0.809850 0.089750 0.066 Uiso 1 1 calc R U . . .
C13 C 0.8956(2) 0.39890(15) 0.16048(10) 0.0517(4) Uani 1 1 d . . . . .
H13A H 0.969275 0.334026 0.138515 0.062 Uiso 1 1 calc R U . . .
H13B H 0.973235 0.481623 0.165283 0.062 Uiso 1 1 calc R U . . .
C6 C 0.4890(2) 0.88438(15) 0.14868(11) 0.0578(4) Uani 1 1 d . . . . .
H6 H 0.522166 0.962014 0.137070 0.069 Uiso 1 1 calc R U . . .
C22 C 0.8098(2) 0.63314(18) 0.47988(12) 0.0694(5) Uani 1 1 d . . . . .
H22 H 0.845112 0.710730 0.468426 0.083 Uiso 1 1 calc R U . . .
B1 B 0.4113(2) 0.42888(16) 0.15265(12) 0.0456(4) Uani 1 1 d . . . . .
C10 C 0.0500(3) 0.92563(17) 0.26326(14) 0.0727(5) Uani 1 1 d . . . . .
H10A H -0.007747 0.834800 0.237385 0.087 Uiso 1 1 calc R U . . .
H10B H -0.038252 0.973224 0.246957 0.087 Uiso 1 1 calc R U . . .
C8 C 0.2531(3) 1.06732(15) 0.19407(12) 0.0709(5) Uani 1 1 d . . . . .
H8A H 0.387753 1.100612 0.199549 0.085 Uiso 1 1 calc R U . . .
H8B H 0.199901 1.132329 0.236250 0.085 Uiso 1 1 calc R U . . .
C19 C 0.7044(2) 0.4011(2) 0.51706(13) 0.0720(5) Uani 1 1 d . . . . .
C16 C 0.6892(3) 0.1696(2) 0.37561(15) 0.0779(6) Uani 1 1 d . . . . .
H16 H 0.683297 0.092061 0.328963 0.093 Uiso 1 1 calc R U . . .
C21 C 0.7628(3) 0.6322(3) 0.56715(14) 0.0878(7) Uani 1 1 d . . . . .
H21 H 0.766131 0.709688 0.613325 0.105 Uiso 1 1 calc R U . . .
C20 C 0.7125(3) 0.5201(3) 0.58553(13) 0.0878(7) Uani 1 1 d . . . . .
H20 H 0.682947 0.521992 0.644252 0.105 Uiso 1 1 calc R U . . .
C18 C 0.6518(3) 0.2815(3) 0.53166(17) 0.0958(8) Uani 1 1 d . . . . .
H18 H 0.622557 0.279450 0.589686 0.115 Uiso 1 1 calc R U . . .
C17 C 0.6431(3) 0.1695(3) 0.46285(19) 0.1010(8) Uani 1 1 d . . . . .
H17 H 0.605897 0.091802 0.473891 0.121 Uiso 1 1 calc R U . . .
C9 C 0.1668(3) 1.04317(19) 0.09668(14) 0.0931(7) Uani 1 1 d . . . . .
H9A H 0.224342 0.982710 0.054268 0.140 Uiso 1 1 calc R U . . .
H9B H 0.187040 1.122499 0.082904 0.140 Uiso 1 1 calc R U . . .
H9C H 0.033791 1.008837 0.090530 0.140 Uiso 1 1 calc R U . . .
C11 C 0.0834(4) 0.9614(2) 0.36693(16) 0.1038(7) Uani 1 1 d . . . . .
H11A H 0.167679 0.912823 0.383698 0.156 Uiso 1 1 calc R U . . .
H11B H -0.034397 0.942824 0.390156 0.156 Uiso 1 1 calc R U . . .
H11C H 0.138434 1.051615 0.393265 0.156 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 1.3752(18) . ?
F1 B1 1.3936(19) . ?
O1 C3 1.3427(16) . ?
O1 B1 1.4459(18) . ?
N1 C1 1.2956(18) . ?
N1 C12 1.4696(18) . ?
N1 B1 1.563(2) . ?
O2 C25 1.2190(17) . ?
N3 C25 1.3993(18) . ?
N3 C14 1.3904(19) . ?
N3 C13 1.4710(18) . ?
O3 C14 1.2167(18) . ?
N2 C5 1.3619(19) . ?
N2 C10 1.459(2) . ?
N2 C8 1.464(2) . ?
C2 C3 1.412(2) . ?
C2 C1 1.407(2) . ?
C2 C7 1.402(2) . ?
C3 C4 1.377(2) . ?
C1 H1 0.9300 . ?
C23 C25 1.472(2) . ?
C23 C24 1.405(2) . ?
C23 C22 1.374(2) . ?
C14 C15 1.468(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.408(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.513(2) . ?
C24 C15 1.409(2) . ?
C24 C19 1.420(2) . ?
C15 C16 1.370(2) . ?
C5 C6 1.422(2) . ?
C7 H7 0.9300 . ?
C7 C6 1.360(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C6 H6 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.399(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.501(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.500(3) . ?
C19 C20 1.407(3) . ?
C19 C18 1.410(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.394(3) . ?
C21 H21 0.9300 . ?
C21 C20 1.357(3) . ?
C20 H20 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.354(3) . ?
C17 H17 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 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
C3 O1 B1 121.50(11) . . ?
C1 N1 C12 120.36(12) . . ?
C1 N1 B1 119.60(12) . . ?
C12 N1 B1 119.96(12) . . ?
C25 N3 C13 118.06(12) . . ?
C14 N3 C25 124.89(13) . . ?
C14 N3 C13 117.02(12) . . ?
C5 N2 C10 121.51(13) . . ?
C5 N2 C8 121.33(15) . . ?
C10 N2 C8 116.36(14) . . ?
C1 C2 C3 119.02(13) . . ?
C7 C2 C3 117.49(14) . . ?
C7 C2 C1 123.47(14) . . ?
O1 C3 C2 119.72(13) . . ?
O1 C3 C4 118.95(13) . . ?
C4 C3 C2 121.31(13) . . ?
N1 C1 C2 122.74(13) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C24 C23 C25 120.04(14) . . ?
C22 C23 C25 119.61(16) . . ?
C22 C23 C24 120.35(16) . . ?
O2 C25 N3 120.34(14) . . ?
O2 C25 C23 122.82(14) . . ?
N3 C25 C23 116.84(14) . . ?
N3 C14 C15 117.36(14) . . ?
O3 C14 N3 119.88(15) . . ?
O3 C14 C15 122.76(15) . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.58(14) . . ?
C5 C4 H4 119.7 . . ?
N1 C12 H12A 109.0 . . ?
N1 C12 H12B 109.0 . . ?
N1 C12 C13 112.83(12) . . ?
H12A C12 H12B 107.8 . . ?
C13 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
C23 C24 C15 121.07(14) . . ?
C23 C24 C19 119.72(16) . . ?
C15 C24 C19 119.21(17) . . ?
C24 C15 C14 119.78(14) . . ?
C16 C15 C14 119.75(17) . . ?
C16 C15 C24 120.46(17) . . ?
N2 C5 C4 121.10(15) . . ?
N2 C5 C6 120.96(14) . . ?
C4 C5 C6 117.94(14) . . ?
C2 C7 H7 119.0 . . ?
C6 C7 C2 122.04(15) . . ?
C6 C7 H7 119.0 . . ?
N3 C13 C12 112.67(11) . . ?
N3 C13 H13A 109.1 . . ?
N3 C13 H13B 109.1 . . ?
C12 C13 H13A 109.1 . . ?
C12 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.58(14) . . ?
C7 C6 H6 119.7 . . ?
C23 C22 H22 120.2 . . ?
C23 C22 C21 119.7(2) . . ?
C21 C22 H22 120.2 . . ?
F2 B1 F1 109.72(12) . . ?
F2 B1 O1 108.99(12) . . ?
F2 B1 N1 110.06(12) . . ?
F1 B1 O1 110.32(13) . . ?
F1 B1 N1 107.39(12) . . ?
O1 B1 N1 110.34(12) . . ?
N2 C10 H10A 108.9 . . ?
N2 C10 H10B 108.9 . . ?
N2 C10 C11 113.53(17) . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
N2 C8 H8A 109.1 . . ?
N2 C8 H8B 109.1 . . ?
N2 C8 C9 112.65(14) . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
C20 C19 C24 118.2(2) . . ?
C20 C19 C18 123.7(2) . . ?
C18 C19 C24 118.2(2) . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.2(2) . . ?
C17 C16 H16 119.9 . . ?
C22 C21 H21 119.5 . . ?
C20 C21 C22 121.1(2) . . ?
C20 C21 H21 119.5 . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 120.97(19) . . ?
C21 C20 H20 119.5 . . ?
C19 C18 H18 119.4 . . ?
C17 C18 C19 121.3(2) . . ?
C17 C18 H18 119.4 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.7(2) . . ?
C18 C17 H17 119.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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
O1 C3 C4 C5 179.59(12) . . . . ?
N1 C12 C13 N3 59.62(17) . . . . ?
N3 C14 C15 C24 -0.2(2) . . . . ?
N3 C14 C15 C16 179.89(14) . . . . ?
O3 C14 C15 C24 179.75(14) . . . . ?
O3 C14 C15 C16 -0.1(2) . . . . ?
N2 C5 C6 C7 -177.77(14) . . . . ?
C2 C3 C4 C5 1.5(2) . . . . ?
C2 C7 C6 C5 -0.1(2) . . . . ?
C3 O1 B1 F2 152.51(12) . . . . ?
C3 O1 B1 F1 -86.95(15) . . . . ?
C3 O1 B1 N1 31.55(18) . . . . ?
C3 C2 C1 N1 6.8(2) . . . . ?
C3 C2 C7 C6 -1.3(2) . . . . ?
C3 C4 C5 N2 177.11(13) . . . . ?
C3 C4 C5 C6 -2.8(2) . . . . ?
C1 N1 C12 C13 76.38(17) . . . . ?
C1 N1 B1 F2 -143.58(13) . . . . ?
C1 N1 B1 F1 97.02(15) . . . . ?
C1 N1 B1 O1 -23.26(18) . . . . ?
C1 C2 C3 O1 1.0(2) . . . . ?
C1 C2 C3 C4 179.09(13) . . . . ?
C1 C2 C7 C6 -179.69(14) . . . . ?
C23 C24 C15 C14 0.9(2) . . . . ?
C23 C24 C15 C16 -179.25(14) . . . . ?
C23 C24 C19 C20 0.4(2) . . . . ?
C23 C24 C19 C18 179.99(15) . . . . ?
C23 C22 C21 C20 0.6(3) . . . . ?
C25 N3 C14 O3 178.80(14) . . . . ?
C25 N3 C14 C15 -1.2(2) . . . . ?
C25 N3 C13 C12 -98.16(15) . . . . ?
C25 C23 C24 C15 -0.2(2) . . . . ?
C25 C23 C24 C19 179.59(13) . . . . ?
C25 C23 C22 C21 179.95(15) . . . . ?
C14 N3 C25 O2 -178.32(13) . . . . ?
C14 N3 C25 C23 1.9(2) . . . . ?
C14 N3 C13 C12 79.94(15) . . . . ?
C14 C15 C16 C17 179.17(16) . . . . ?
C4 C5 C6 C7 2.1(2) . . . . ?
C12 N1 C1 C2 -177.65(13) . . . . ?
C12 N1 B1 F2 39.61(17) . . . . ?
C12 N1 B1 F1 -79.79(15) . . . . ?
C12 N1 B1 O1 159.93(12) . . . . ?
C24 C23 C25 O2 179.07(13) . . . . ?
C24 C23 C25 N3 -1.2(2) . . . . ?
C24 C23 C22 C21 -0.1(2) . . . . ?
C24 C15 C16 C17 -0.7(3) . . . . ?
C24 C19 C20 C21 0.1(3) . . . . ?
C24 C19 C18 C17 -0.8(3) . . . . ?
C15 C24 C19 C20 -179.87(15) . . . . ?
C15 C24 C19 C18 -0.3(2) . . . . ?
C15 C16 C17 C18 -0.3(3) . . . . ?
C5 N2 C10 C11 88.57(19) . . . . ?
C5 N2 C8 C9 80.5(2) . . . . ?
C7 C2 C3 O1 -177.53(13) . . . . ?
C7 C2 C3 C4 0.6(2) . . . . ?
C7 C2 C1 N1 -174.85(13) . . . . ?
C13 N3 C25 O2 -0.4(2) . . . . ?
C13 N3 C25 C23 179.84(12) . . . . ?
C13 N3 C14 O3 0.8(2) . . . . ?
C13 N3 C14 C15 -179.19(12) . . . . ?
C22 C23 C25 O2 -1.0(2) . . . . ?
C22 C23 C25 N3 178.82(13) . . . . ?
C22 C23 C24 C15 179.86(14) . . . . ?
C22 C23 C24 C19 -0.4(2) . . . . ?
C22 C21 C20 C19 -0.6(3) . . . . ?
B1 O1 C3 C2 -21.99(19) . . . . ?
B1 O1 C3 C4 159.85(13) . . . . ?
B1 N1 C1 C2 5.6(2) . . . . ?
B1 N1 C12 C13 -106.84(15) . . . . ?
C10 N2 C5 C4 -4.7(2) . . . . ?
C10 N2 C5 C6 175.19(15) . . . . ?
C10 N2 C8 C9 -89.4(2) . . . . ?
C8 N2 C5 C4 -174.04(14) . . . . ?
C8 N2 C5 C6 5.9(2) . . . . ?
C8 N2 C10 C11 -101.59(18) . . . . ?
C19 C24 C15 C14 -178.88(13) . . . . ?
C19 C24 C15 C16 1.0(2) . . . . ?
C19 C18 C17 C16 1.1(3) . . . . ?
C20 C19 C18 C17 178.8(2) . . . . ?
C18 C19 C20 C21 -179.49(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

