# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry B.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_tbu-scy
_database_code_depnum_ccdc_archive 'CCDC 2292229'
loop_
_audit_author_name
_audit_author_address
'Xin-Dong Jiang'
;Shenyang University of Chemical Technology
China
;
_audit_update_record             
;
2023-09-01 deposited with the CCDC.	2023-10-22 downloaded from the CCDC.
;
_audit_creation_date             2022-12-09
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H40 B F2 N5'
_chemical_formula_sum            'C32 H40 B F2 N5'
_chemical_formula_weight         543.50
_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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.9511(8)
_cell_length_b                   11.1234(4)
_cell_length_c                   11.6931(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.289(3)
_cell_angle_gamma                90
_cell_volume                     2984.43(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3354
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      72.9550
_cell_measurement_theta_min      3.8330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light black'
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11311
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.834
_diffrn_reflns_theta_min         3.853
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00  29.00   1.00    1.50    --  -40.73  38.00 -90.00   93
  2  ω    -77.00  39.00   1.00    1.50    --  -40.73  19.00-180.00  116
  3  ω     44.00  92.00   1.00    1.50    --   40.73-125.00-180.00   48
  4  ω     59.00 126.00   1.00    2.00    --  107.58 -61.00-180.00   67
  5  ω    103.00 172.00   1.00    2.00    --  107.58  45.00 -30.00   69
  6  ω    105.00 171.00   1.00    2.00    --  107.58 125.00-180.00   66
  7  ω    116.00 161.00   1.00    2.00    --  107.58 125.00 120.00   45
  8  ω     95.00 141.00   1.00    2.00    --  107.58 -15.00 150.00   46
  9  ω     27.00  60.00   1.00    2.00    --  107.58 -15.00 150.00   33
 10  ω     25.00 107.00   1.00    2.00    --  107.58 -94.00 120.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0625447000
_diffrn_orient_matrix_UB_12      -0.0408392000
_diffrn_orient_matrix_UB_13      0.0306723000
_diffrn_orient_matrix_UB_21      -0.0208965000
_diffrn_orient_matrix_UB_22      -0.0484587000
_diffrn_orient_matrix_UB_23      0.1155095000
_diffrn_orient_matrix_UB_31      -0.0125941000
_diffrn_orient_matrix_UB_32      -0.1231564000
_diffrn_orient_matrix_UB_33      -0.0555476000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4115
_reflns_number_total             5849
_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       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         5849
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0523
_refine_ls_restrained_S_all      0.995
_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)+(0.0632P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1468
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C13(H13), C16(H16), C17(H17),
 C19(H19), C20(H20)
2.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,
 H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.31756(5) 0.55836(10) 0.32428(10) 0.0314(3) Uani 1 1 d . . . . .
F2 F 0.29065(5) 0.36650(10) 0.36679(10) 0.0353(3) Uani 1 1 d . . . . .
N1 N 0.16269(7) 0.50291(15) 0.18044(14) 0.0281(4) Uani 1 1 d . . . . .
N2 N 0.21679(7) 0.52240(15) 0.35892(14) 0.0270(4) Uani 1 1 d . . . . .
N3 N 0.26315(7) 0.44089(14) 0.18293(13) 0.0253(3) Uani 1 1 d . . . . .
N4 N 0.34601(9) 0.60313(18) 0.86786(16) 0.0437(5) Uani 1 1 d . . . . .
N5 N 0.52847(8) 0.19779(18) 0.16458(16) 0.0396(5) Uani 1 1 d . . . . .
C1 C 0.24336(9) 0.57833(19) 0.56391(17) 0.0315(4) Uani 1 1 d . . . . .
C2 C 0.23080(10) 0.66149(19) 0.65068(18) 0.0347(5) Uani 1 1 d . . . . .
H2 H 0.198101 0.713083 0.640508 0.042 Uiso 1 1 calc R U . . .
C3 C 0.26400(10) 0.6709(2) 0.74951(18) 0.0370(5) Uani 1 1 d . . . . .
H3 H 0.253868 0.728681 0.805506 0.044 Uiso 1 1 calc R U . . .
C4 C 0.31304(10) 0.5960(2) 0.76929(18) 0.0362(5) Uani 1 1 d . . . . .
C5 C 0.32646(10) 0.5139(2) 0.68241(19) 0.0416(5) Uani 1 1 d . . . . .
H5 H 0.359483 0.463022 0.691735 0.050 Uiso 1 1 calc R U . . .
C6 C 0.29254(10) 0.5058(2) 0.58396(19) 0.0402(5) Uani 1 1 d . . . . .
H6 H 0.302872 0.448799 0.527395 0.048 Uiso 1 1 calc R U . . .
C7 C 0.20482(9) 0.57069(18) 0.46411(17) 0.0300(4) Uani 1 1 d . . . . .
C8 C 0.14619(9) 0.6129(2) 0.46033(18) 0.0342(5) Uani 1 1 d . . . . .
H8 H 0.126990 0.650541 0.521928 0.041 Uiso 1 1 calc R U . . .
C9 C 0.12167(9) 0.59104(19) 0.35433(18) 0.0313(4) Uani 1 1 d . . . . .
C10 C 0.16657(8) 0.53553(18) 0.28964(17) 0.0286(4) Uani 1 1 d . . . . .
C11 C 0.20840(8) 0.45652(17) 0.12931(17) 0.0266(4) Uani 1 1 d . . . . .
C12 C 0.21033(9) 0.41010(18) 0.01532(17) 0.0287(4) Uani 1 1 d . . . . .
C13 C 0.26554(9) 0.36670(18) 0.00335(17) 0.0297(4) Uani 1 1 d . . . . .
H13 H 0.280078 0.331097 -0.064129 0.036 Uiso 1 1 calc R U . . .
C14 C 0.29794(8) 0.38295(17) 0.10732(16) 0.0266(4) Uani 1 1 d . . . . .
C15 C 0.35761(8) 0.34029(17) 0.12696(16) 0.0269(4) Uani 1 1 d . . . . .
C16 C 0.39427(10) 0.3688(2) 0.2200(2) 0.0428(6) Uani 1 1 d . . . . .
H16 H 0.380398 0.421799 0.276953 0.051 Uiso 1 1 calc R U . . .
C17 C 0.44973(10) 0.3230(2) 0.2321(2) 0.0468(6) Uani 1 1 d . . . . .
H17 H 0.472971 0.346055 0.296682 0.056 Uiso 1 1 calc R U . . .
C18 C 0.47303(9) 0.2434(2) 0.15244(17) 0.0315(4) Uani 1 1 d . . . . .
C19 C 0.43674(9) 0.21546(19) 0.05808(18) 0.0333(5) Uani 1 1 d . . . . .
H19 H 0.450591 0.162577 0.000977 0.040 Uiso 1 1 calc R U . . .
C20 C 0.38155(9) 0.26279(18) 0.04623(18) 0.0309(4) Uani 1 1 d . . . . .
H20 H 0.358709 0.241993 -0.019590 0.037 Uiso 1 1 calc R U . . .
C21 C 0.55925(10) 0.2043(2) 0.27439(19) 0.0439(6) Uani 1 1 d . . . . .
H21A H 0.563958 0.288729 0.296856 0.066 Uiso 1 1 calc R U . . .
H21B H 0.597689 0.166869 0.268150 0.066 Uiso 1 1 calc R U . . .
H21C H 0.536851 0.161863 0.332220 0.066 Uiso 1 1 calc R U . . .
C22 C 0.55045(10) 0.1168(2) 0.0800(2) 0.0453(6) Uani 1 1 d . . . . .
H22A H 0.528161 0.041707 0.081205 0.068 Uiso 1 1 calc R U . . .
H22B H 0.591625 0.099779 0.097058 0.068 Uiso 1 1 calc R U . . .
H22C H 0.546538 0.153802 0.004170 0.068 Uiso 1 1 calc R U . . .
C23 C 0.39699(11) 0.5276(2) 0.8839(2) 0.0500(6) Uani 1 1 d . . . . .
H23A H 0.385266 0.442885 0.881595 0.075 Uiso 1 1 calc R U . . .
H23B H 0.415655 0.545382 0.958224 0.075 Uiso 1 1 calc R U . . .
H23C H 0.424526 0.543394 0.822879 0.075 Uiso 1 1 calc R U . . .
C24 C 0.32459(12) 0.6690(2) 0.9665(2) 0.0488(6) Uani 1 1 d . . . . .
H24A H 0.324812 0.755408 0.950092 0.073 Uiso 1 1 calc R U . . .
H24B H 0.349847 0.652646 1.033426 0.073 Uiso 1 1 calc R U . . .
H24C H 0.284740 0.643202 0.982303 0.073 Uiso 1 1 calc R U . . .
C25 C 0.05996(9) 0.6158(2) 0.31227(19) 0.0371(5) Uani 1 1 d . . . . .
C26 C 0.03067(10) 0.4965(2) 0.2771(2) 0.0516(7) Uani 1 1 d . . . . .
H26A H 0.051432 0.461126 0.212945 0.077 Uiso 1 1 calc R U . . .
H26B H -0.009976 0.511562 0.253922 0.077 Uiso 1 1 calc R U . . .
H26C H 0.031901 0.440749 0.342030 0.077 Uiso 1 1 calc R U . . .
C27 C 0.06094(10) 0.7015(2) 0.2090(2) 0.0454(6) Uani 1 1 d . . . . .
H27A H 0.080179 0.776772 0.231421 0.068 Uiso 1 1 calc R U . . .
H27B H 0.020899 0.718371 0.182835 0.068 Uiso 1 1 calc R U . . .
H27C H 0.082351 0.663820 0.146856 0.068 Uiso 1 1 calc R U . . .
C28 C 0.02496(10) 0.6749(3) 0.4069(2) 0.0508(7) Uani 1 1 d . . . . .
H28A H 0.024415 0.621774 0.473673 0.076 Uiso 1 1 calc R U . . .
H28B H -0.015049 0.689185 0.379075 0.076 Uiso 1 1 calc R U . . .
H28C H 0.043089 0.751643 0.428393 0.076 Uiso 1 1 calc R U . . .
C29 C 0.15952(9) 0.4026(2) -0.06989(18) 0.0352(5) Uani 1 1 d . . . . .
C30 C 0.18016(11) 0.3562(2) -0.1855(2) 0.0474(6) Uani 1 1 d . . . . .
H30A H 0.210662 0.409346 -0.213920 0.071 Uiso 1 1 calc R U . . .
H30B H 0.147238 0.354893 -0.240349 0.071 Uiso 1 1 calc R U . . .
H30C H 0.195769 0.274703 -0.176215 0.071 Uiso 1 1 calc R U . . .
C31 C 0.11408(12) 0.3163(3) -0.0229(2) 0.0583(7) Uani 1 1 d . . . . .
H31A H 0.131743 0.236920 -0.011080 0.087 Uiso 1 1 calc R U . . .
H31B H 0.081277 0.309609 -0.077673 0.087 Uiso 1 1 calc R U . . .
H31C H 0.100096 0.346995 0.050053 0.087 Uiso 1 1 calc R U . . .
C32 C 0.13243(11) 0.5278(2) -0.0879(2) 0.0486(6) Uani 1 1 d . . . . .
H32A H 0.117607 0.557484 -0.015151 0.073 Uiso 1 1 calc R U . . .
H32B H 0.100291 0.522540 -0.144257 0.073 Uiso 1 1 calc R U . . .
H32C H 0.162122 0.583291 -0.115645 0.073 Uiso 1 1 calc R U . . .
B1 B 0.27382(10) 0.47186(19) 0.31055(19) 0.0250(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 B1 1.397(2) . ?
F2 B1 1.394(2) . ?
N1 C10 1.328(3) . ?
N1 C11 1.324(3) . ?
N2 C7 1.376(2) . ?
N2 C10 1.401(2) . ?
N2 B1 1.543(3) . ?
N3 C11 1.403(2) . ?
N3 C14 1.366(2) . ?
N3 B1 1.546(3) . ?
N4 C4 1.367(3) . ?
N4 C23 1.449(3) . ?
N4 C24 1.462(3) . ?
N5 C18 1.374(3) . ?
N5 C21 1.453(3) . ?
N5 C22 1.437(3) . ?
C1 C2 1.408(3) . ?
C1 C6 1.403(3) . ?
C1 C7 1.451(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.415(3) . ?
C4 C5 1.406(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.378(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.425(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.371(3) . ?
C9 C10 1.432(3) . ?
C9 C25 1.514(3) . ?
C11 C12 1.431(3) . ?
C12 C13 1.366(3) . ?
C12 C29 1.519(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.422(3) . ?
C14 C15 1.463(3) . ?
C15 C16 1.396(3) . ?
C15 C20 1.400(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.375(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.400(3) . ?
C18 C19 1.402(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.376(3) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.540(3) . ?
C25 C27 1.539(3) . ?
C25 C28 1.530(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.532(3) . ?
C29 C31 1.529(3) . ?
C29 C32 1.538(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

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
C11 N1 C10 120.25(17) . . ?
C7 N2 C10 107.34(16) . . ?
C7 N2 B1 131.15(17) . . ?
C10 N2 B1 121.28(16) . . ?
C11 N3 B1 121.66(16) . . ?
C14 N3 C11 107.46(16) . . ?
C14 N3 B1 130.37(16) . . ?
C4 N4 C23 120.4(2) . . ?
C4 N4 C24 120.3(2) . . ?
C23 N4 C24 118.24(19) . . ?
C18 N5 C21 120.22(18) . . ?
C18 N5 C22 119.92(18) . . ?
C22 N5 C21 117.91(18) . . ?
C2 C1 C7 119.16(19) . . ?
C6 C1 C2 115.8(2) . . ?
C6 C1 C7 125.05(19) . . ?
C1 C2 H2 118.7 . . ?
C3 C2 C1 122.5(2) . . ?
C3 C2 H2 118.7 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.1(2) . . ?
C4 C3 H3 119.4 . . ?
N4 C4 C3 121.8(2) . . ?
N4 C4 C5 121.4(2) . . ?
C5 C4 C3 116.8(2) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.1(2) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 H6 118.7 . . ?
C5 C6 C1 122.6(2) . . ?
C5 C6 H6 118.7 . . ?
N2 C7 C1 127.72(18) . . ?
N2 C7 C8 107.96(17) . . ?
C8 C7 C1 124.32(18) . . ?
C7 C8 H8 125.1 . . ?
C9 C8 C7 109.73(18) . . ?
C9 C8 H8 125.1 . . ?
C8 C9 C10 105.56(18) . . ?
C8 C9 C25 128.55(19) . . ?
C10 C9 C25 125.87(19) . . ?
N1 C10 N2 124.31(18) . . ?
N1 C10 C9 126.29(18) . . ?
N2 C10 C9 109.38(17) . . ?
N1 C11 N3 123.89(18) . . ?
N1 C11 C12 127.07(18) . . ?
N3 C11 C12 109.00(17) . . ?
C11 C12 C29 126.26(18) . . ?
C13 C12 C11 105.73(17) . . ?
C13 C12 C29 127.85(19) . . ?
C12 C13 H13 125.2 . . ?
C12 C13 C14 109.62(18) . . ?
C14 C13 H13 125.2 . . ?
N3 C14 C13 108.13(17) . . ?
N3 C14 C15 127.61(17) . . ?
C13 C14 C15 124.24(17) . . ?
C16 C15 C14 126.46(18) . . ?
C16 C15 C20 115.23(18) . . ?
C20 C15 C14 118.31(17) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 C15 122.4(2) . . ?
C17 C16 H16 118.8 . . ?
C16 C17 H17 118.9 . . ?
C16 C17 C18 122.2(2) . . ?
C18 C17 H17 118.9 . . ?
N5 C18 C17 122.10(19) . . ?
N5 C18 C19 122.12(19) . . ?
C17 C18 C19 115.76(19) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 C18 121.58(19) . . ?
C20 C19 H19 119.2 . . ?
C15 C20 H20 118.6 . . ?
C19 C20 C15 122.83(19) . . ?
C19 C20 H20 118.6 . . ?
N5 C21 H21A 109.5 . . ?
N5 C21 H21B 109.5 . . ?
N5 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N5 C22 H22A 109.5 . . ?
N5 C22 H22B 109.5 . . ?
N5 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C23 H23A 109.5 . . ?
N4 C23 H23B 109.5 . . ?
N4 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 H24A 109.5 . . ?
N4 C24 H24B 109.5 . . ?
N4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C9 C25 C26 109.25(19) . . ?
C9 C25 C27 109.72(18) . . ?
C9 C25 C28 110.24(19) . . ?
C27 C25 C26 109.8(2) . . ?
C28 C25 C26 109.3(2) . . ?
C28 C25 C27 108.6(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C12 C29 C30 110.45(18) . . ?
C12 C29 C31 108.58(18) . . ?
C12 C29 C32 110.00(18) . . ?
C30 C29 C32 108.5(2) . . ?
C31 C29 C30 109.4(2) . . ?
C31 C29 C32 109.9(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
F1 B1 N2 108.67(16) . . ?
F1 B1 N3 111.23(16) . . ?
F2 B1 F1 109.51(16) . . ?
F2 B1 N2 111.20(17) . . ?
F2 B1 N3 107.71(16) . . ?
N2 B1 N3 108.52(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C11 C12 C13 -176.9(2) . . . . ?
N1 C11 C12 C29 -1.2(3) . . . . ?
N2 C7 C8 C9 0.2(2) . . . . ?
N3 C11 C12 C13 0.7(2) . . . . ?
N3 C11 C12 C29 176.28(18) . . . . ?
N3 C14 C15 C16 -12.1(3) . . . . ?
N3 C14 C15 C20 167.74(19) . . . . ?
N4 C4 C5 C6 179.0(2) . . . . ?
N5 C18 C19 C20 -179.2(2) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
C1 C7 C8 C9 -179.31(19) . . . . ?
C2 C1 C6 C5 0.5(3) . . . . ?
C2 C1 C7 N2 160.5(2) . . . . ?
C2 C1 C7 C8 -20.0(3) . . . . ?
C2 C3 C4 N4 -179.0(2) . . . . ?
C2 C3 C4 C5 1.1(3) . . . . ?
C3 C4 C5 C6 -1.2(3) . . . . ?
C4 C5 C6 C1 0.4(4) . . . . ?
C6 C1 C2 C3 -0.6(3) . . . . ?
C6 C1 C7 N2 -21.5(3) . . . . ?
C6 C1 C7 C8 157.9(2) . . . . ?
C7 N2 C10 N1 177.47(18) . . . . ?
C7 N2 C10 C9 -1.3(2) . . . . ?
C7 N2 B1 F1 -53.5(3) . . . . ?
C7 N2 B1 F2 67.2(3) . . . . ?
C7 N2 B1 N3 -174.55(18) . . . . ?
C7 C1 C2 C3 177.6(2) . . . . ?
C7 C1 C6 C5 -177.5(2) . . . . ?
C7 C8 C9 C10 -1.0(2) . . . . ?
C7 C8 C9 C25 177.5(2) . . . . ?
C8 C9 C10 N1 -177.3(2) . . . . ?
C8 C9 C10 N2 1.5(2) . . . . ?
C8 C9 C25 C26 -118.9(3) . . . . ?
C8 C9 C25 C27 120.7(2) . . . . ?
C8 C9 C25 C28 1.2(3) . . . . ?
C10 N1 C11 N3 -1.5(3) . . . . ?
C10 N1 C11 C12 175.68(19) . . . . ?
C10 N2 C7 C1 -179.8(2) . . . . ?
C10 N2 C7 C8 0.7(2) . . . . ?
C10 N2 B1 F1 120.25(19) . . . . ?
C10 N2 B1 F2 -119.14(19) . . . . ?
C10 N2 B1 N3 -0.8(2) . . . . ?
C10 C9 C25 C26 59.3(3) . . . . ?
C10 C9 C25 C27 -61.1(3) . . . . ?
C10 C9 C25 C28 179.4(2) . . . . ?
C11 N1 C10 N2 -1.3(3) . . . . ?
C11 N1 C10 C9 177.3(2) . . . . ?
C11 N3 C14 C13 2.5(2) . . . . ?
C11 N3 C14 C15 -175.79(18) . . . . ?
C11 N3 B1 F1 -121.13(18) . . . . ?
C11 N3 B1 F2 118.85(18) . . . . ?
C11 N3 B1 N2 -1.6(2) . . . . ?
C11 C12 C13 C14 0.9(2) . . . . ?
C11 C12 C29 C30 175.8(2) . . . . ?
C11 C12 C29 C31 -64.2(3) . . . . ?
C11 C12 C29 C32 56.1(3) . . . . ?
C12 C13 C14 N3 -2.2(2) . . . . ?
C12 C13 C14 C15 176.20(18) . . . . ?
C13 C12 C29 C30 -9.5(3) . . . . ?
C13 C12 C29 C31 110.4(3) . . . . ?
C13 C12 C29 C32 -129.2(2) . . . . ?
C13 C14 C15 C16 169.8(2) . . . . ?
C13 C14 C15 C20 -10.4(3) . . . . ?
C14 N3 C11 N1 175.58(18) . . . . ?
C14 N3 C11 C12 -2.0(2) . . . . ?
C14 N3 B1 F1 68.1(2) . . . . ?
C14 N3 B1 F2 -51.9(3) . . . . ?
C14 N3 B1 N2 -172.35(18) . . . . ?
C14 C15 C16 C17 179.1(2) . . . . ?
C14 C15 C20 C19 -178.45(19) . . . . ?
C15 C16 C17 C18 -0.7(4) . . . . ?
C16 C15 C20 C19 1.4(3) . . . . ?
C16 C17 C18 N5 179.9(2) . . . . ?
C16 C17 C18 C19 1.4(4) . . . . ?
C17 C18 C19 C20 -0.7(3) . . . . ?
C18 C19 C20 C15 -0.7(3) . . . . ?
C20 C15 C16 C17 -0.7(4) . . . . ?
C21 N5 C18 C17 16.5(3) . . . . ?
C21 N5 C18 C19 -165.0(2) . . . . ?
C22 N5 C18 C17 -179.7(2) . . . . ?
C22 N5 C18 C19 -1.3(3) . . . . ?
C23 N4 C4 C3 -178.1(2) . . . . ?
C23 N4 C4 C5 1.7(3) . . . . ?
C24 N4 C4 C3 13.6(3) . . . . ?
C24 N4 C4 C5 -166.6(2) . . . . ?
C25 C9 C10 N1 4.2(3) . . . . ?
C25 C9 C10 N2 -177.06(19) . . . . ?
C29 C12 C13 C14 -174.62(19) . . . . ?
B1 N2 C7 C1 -5.4(3) . . . . ?
B1 N2 C7 C8 175.08(19) . . . . ?
B1 N2 C10 N1 2.4(3) . . . . ?
B1 N2 C10 C9 -176.39(17) . . . . ?
B1 N3 C11 N1 3.0(3) . . . . ?
B1 N3 C11 C12 -174.62(16) . . . . ?
B1 N3 C14 C13 174.27(18) . . . . ?
B1 N3 C14 C15 -4.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.718
_oxdiff_exptl_absorpt_empirical_full_min 0.606
