# Supplementary Information (SI) for Journal of Materials Chemistry B.
# 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_td-17-2
_database_code_depnum_ccdc_archive 'CCDC 2384158'
loop_
_audit_author_name
_audit_author_address
'Xin-Dong Jiang'
;Shenyang University of Chemical Technology
China
;
_audit_update_record             
;
2024-09-15 deposited with the CCDC.	2024-12-15 downloaded from the CCDC.
;
_audit_creation_date             2023-07-22
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H34 B F2 N3'
_chemical_formula_sum            'C36 H34 B F2 N3'
_chemical_formula_weight         557.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N B F'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.6796(3)
_cell_length_b                   9.3847(3)
_cell_length_c                   20.7610(7)
_cell_angle_alpha                77.492(3)
_cell_angle_beta                 89.674(3)
_cell_angle_gamma                89.190(3)
_cell_volume                     1460.60(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6657
_cell_measurement_temperature    118(20)
_cell_measurement_theta_max      73.5330
_cell_measurement_theta_min      4.4260
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light black'
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14754
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.287
_diffrn_reflns_theta_min         4.363
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      118(20)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -3.00  30.00   0.50    0.80    --    0.00 -82.00 -30.00   66
  2  ω    -17.00  16.00   0.50    0.80    --    0.00 -82.00  60.00   66
  3  ω    -30.00  29.00   0.50    0.80    --    0.00 -82.00-150.00  118
  4  ω     21.00 115.00   0.50    1.00    --   95.80 -61.00   0.00  188
  5  ω     95.00 183.00   0.50    1.00    --   95.80  30.00 150.00  176
  6  ω     35.00  73.00   0.50    1.00    --   95.80 -82.00 -30.00   76
  7  ω     10.00  36.00   0.50    1.00    --   95.80 -82.00   0.00   52
  8  ω    115.00 185.00   0.50    1.00    --   95.80  77.00  60.00  140
  9  ω     46.00 117.00   0.50    1.00    --   95.80 -82.00   0.00  142
 10  ω     40.00 108.00   0.50    1.00    --   95.80 -82.00 -90.00  136
 11  ω     84.00 160.00   0.50    1.00    --   95.80  45.00-120.00  152
 12  ω    -12.00  15.00   0.50    0.80    --    0.00  57.00-120.00   54
 13  ω    -43.00 -18.00   0.50    0.80    --    0.00 -77.00 -30.00   50
 14  ω     99.00 125.00   0.50    1.00    --   95.80  82.00 -90.00   52
 15  ω    100.00 125.00   0.50    1.00    --   95.80 -77.00 -90.00   50
 16  ω     78.00 120.00   0.50    1.00    --   95.80  61.00-180.00   84
 17  ω    -50.00 -24.00   0.50    0.80    --    0.00 -57.00  90.00   52
 18  ω    -81.00 -55.00   0.50    0.80    --    0.00 -57.00  90.00   52
 19  ω    -18.00   8.00   0.50    0.80    --    0.00 -82.00   0.00   52
 20  ω    -30.00  25.00   0.50    0.80    --    0.00 -82.00 -90.00  110
 21  ω     80.00 125.00   0.50    1.00    --   95.80  30.00-150.00   90
 22  ω    145.00 185.00   0.50    1.00    --   95.80  30.00-150.00   80
 23  ω      7.00  33.00   0.50    1.00    --   95.80 -61.00 120.00   52
 24  ω    134.00 182.00   0.50    1.00    --   95.80  30.00   0.00   96
 25  ω     48.00 119.00   0.50    1.00    --   95.80 -82.00 120.00  142
 26  ω     85.00 119.00   0.50    1.00    --   95.80  30.00   0.00   68
 27  ω     92.00 126.00   0.50    1.00    --   95.80 -82.00-180.00   68
 28  ω     96.00 146.00   0.50    1.00    --   95.80  15.00 120.00  100
 29  ω    154.00 183.00   0.50    1.00    --   95.80  15.00 120.00   58
 30  ω     99.00 124.00   0.50    1.00    --   95.80 -82.00  30.00   50
 31  ω     96.00 122.00   0.50    1.00    --   95.80  82.00 -90.00   52
 32  ω     76.00 101.00   0.50    1.00    --   95.80  45.00 -90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0217834000
_diffrn_orient_matrix_UB_12      -0.0404472000
_diffrn_orient_matrix_UB_13      0.0748778000
_diffrn_orient_matrix_UB_21      0.0103561000
_diffrn_orient_matrix_UB_22      0.1175261000
_diffrn_orient_matrix_UB_23      0.0130681000
_diffrn_orient_matrix_UB_31      -0.1298370000
_diffrn_orient_matrix_UB_32      0.0387516000
_diffrn_orient_matrix_UB_33      0.0002288000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4666
_reflns_number_total             5652
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         5652
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0578
_refine_ls_restrained_S_all      1.037
_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)+(0.0996P)²+0.4992P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1575
_refine_ls_wR_factor_ref         0.1687
_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), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C17(H17), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27)
2.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,
 H33C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C)
;
_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 -0.11209(15) 0.27862(12) 0.76456(5) 0.0350(3) Uani 1 1 d . . . . .
F2 F 0.02569(15) 0.38747(12) 0.66961(5) 0.0329(3) Uani 1 1 d . . . . .
N1 N 0.2006(2) 0.48487(17) 0.84195(7) 0.0286(4) Uani 1 1 d . . . . .
N2 N -0.0146(2) 0.52468(17) 0.75568(7) 0.0287(4) Uani 1 1 d . . . . .
N3 N 0.1970(2) 0.31949(16) 0.76869(7) 0.0279(3) Uani 1 1 d . . . . .
C1 C -0.0081(3) 0.6923(2) 0.82175(9) 0.0290(4) Uani 1 1 d . . . . .
C2 C -0.1405(3) 0.7283(2) 0.77643(9) 0.0305(4) Uani 1 1 d . . . . .
H2 H -0.216976 0.810149 0.772622 0.037 Uiso 1 1 calc R U . . .
C3 C -0.1446(3) 0.6245(2) 0.73668(9) 0.0289(4) Uani 1 1 d . . . . .
C4 C -0.2781(3) 0.6170(2) 0.68653(9) 0.0294(4) Uani 1 1 d . . . . .
C5 C -0.4481(3) 0.6002(2) 0.70780(9) 0.0335(4) Uani 1 1 d . . . . .
H5 H -0.473436 0.594430 0.753122 0.040 Uiso 1 1 calc R U . . .
C6 C -0.5851(3) 0.5913(2) 0.66443(10) 0.0352(4) Uani 1 1 d . . . . .
H6 H -0.701096 0.577993 0.680523 0.042 Uiso 1 1 calc R U . . .
C7 C -0.5507(3) 0.6018(2) 0.59894(10) 0.0343(4) Uani 1 1 d . . . . .
H7 H -0.642982 0.592770 0.569862 0.041 Uiso 1 1 calc R U . . .
C8 C -0.3791(3) 0.6259(2) 0.57380(9) 0.0300(4) Uani 1 1 d . . . . .
C9 C -0.3443(3) 0.6468(2) 0.50515(9) 0.0347(4) Uani 1 1 d . . . . .
H9 H -0.436927 0.642457 0.475546 0.042 Uiso 1 1 calc R U . . .
C10 C -0.1790(3) 0.6732(2) 0.48121(9) 0.0369(5) Uani 1 1 d . . . . .
H10 H -0.156836 0.685498 0.435283 0.044 Uiso 1 1 calc R U . . .
C11 C -0.0421(3) 0.6820(2) 0.52457(10) 0.0358(5) Uani 1 1 d . . . . .
H11 H 0.072263 0.701091 0.507483 0.043 Uiso 1 1 calc R U . . .
C12 C -0.0701(3) 0.6638(2) 0.59107(9) 0.0308(4) Uani 1 1 d . . . . .
H12 H 0.024345 0.671422 0.619446 0.037 Uiso 1 1 calc R U . . .
C13 C -0.2399(3) 0.63339(19) 0.61784(9) 0.0294(4) Uani 1 1 d . . . . .
C14 C 0.0700(2) 0.5621(2) 0.80912(8) 0.0280(4) Uani 1 1 d . . . . .
C15 C 0.2628(3) 0.3689(2) 0.82295(8) 0.0286(4) Uani 1 1 d . . . . .
C16 C 0.4169(3) 0.2851(2) 0.84674(9) 0.0291(4) Uani 1 1 d . . . . .
C17 C 0.4464(3) 0.1964(2) 0.80331(9) 0.0302(4) Uani 1 1 d . . . . .
H17 H 0.542583 0.131023 0.804659 0.036 Uiso 1 1 calc R U . . .
C18 C 0.3107(3) 0.2173(2) 0.75600(9) 0.0290(4) Uani 1 1 d . . . . .
C19 C 0.2905(3) 0.1357(2) 0.70394(9) 0.0294(4) Uani 1 1 d . . . . .
C20 C 0.1363(3) 0.0666(2) 0.69750(9) 0.0309(4) Uani 1 1 d . . . . .
H20 H 0.038448 0.082762 0.723301 0.037 Uiso 1 1 calc R U . . .
C21 C 0.1211(3) -0.0273(2) 0.65352(9) 0.0333(4) Uani 1 1 d . . . . .
H21 H 0.013665 -0.073745 0.649727 0.040 Uiso 1 1 calc R U . . .
C22 C 0.2611(3) -0.0517(2) 0.61625(9) 0.0328(4) Uani 1 1 d . . . . .
H22 H 0.250705 -0.117227 0.587498 0.039 Uiso 1 1 calc R U . . .
C23 C 0.4211(3) 0.0189(2) 0.61970(9) 0.0310(4) Uani 1 1 d . . . . .
C24 C 0.5658(3) -0.0031(2) 0.58011(9) 0.0331(4) Uani 1 1 d . . . . .
H24 H 0.558257 -0.072059 0.552831 0.040 Uiso 1 1 calc R U . . .
C25 C 0.7155(3) 0.0729(2) 0.58054(9) 0.0353(4) Uani 1 1 d . . . . .
H25 H 0.811212 0.056553 0.553742 0.042 Uiso 1 1 calc R U . . .
C26 C 0.7289(3) 0.1761(2) 0.62069(9) 0.0347(4) Uani 1 1 d . . . . .
H26 H 0.832017 0.231252 0.619618 0.042 Uiso 1 1 calc R U . . .
C27 C 0.5936(3) 0.1968(2) 0.66124(9) 0.0315(4) Uani 1 1 d . . . . .
H27 H 0.604670 0.265571 0.688452 0.038 Uiso 1 1 calc R U . . .
C28 C 0.4374(3) 0.1172(2) 0.66315(9) 0.0288(4) Uani 1 1 d . . . . .
C29 C 0.6583(3) 0.1723(2) 0.92104(10) 0.0395(5) Uani 1 1 d . . . . .
H29A H 0.601895 0.077355 0.926610 0.059 Uiso 1 1 calc R U . . .
H29B H 0.722107 0.176591 0.961310 0.059 Uiso 1 1 calc R U . . .
H29C H 0.739590 0.184998 0.883732 0.059 Uiso 1 1 calc R U . . .
C30 C 0.5200(3) 0.2938(2) 0.90774(9) 0.0307(4) Uani 1 1 d . . . . .
C31 C 0.6105(3) 0.4419(2) 0.89786(11) 0.0421(5) Uani 1 1 d . . . . .
H31A H 0.691255 0.452704 0.860437 0.063 Uiso 1 1 calc R U . . .
H31B H 0.675248 0.446983 0.937843 0.063 Uiso 1 1 calc R U . . .
H31C H 0.522910 0.520605 0.889010 0.063 Uiso 1 1 calc R U . . .
C32 C 0.3963(3) 0.2754(3) 0.96712(10) 0.0413(5) Uani 1 1 d . . . . .
H32A H 0.310304 0.355314 0.959669 0.062 Uiso 1 1 calc R U . . .
H32B H 0.463251 0.277008 1.006997 0.062 Uiso 1 1 calc R U . . .
H32C H 0.336432 0.181962 0.972637 0.062 Uiso 1 1 calc R U . . .
C33 C 0.0305(3) 0.6637(2) 0.94256(9) 0.0363(5) Uani 1 1 d . . . . .
H33A H -0.088979 0.627860 0.948538 0.054 Uiso 1 1 calc R U . . .
H33B H 0.058792 0.714392 0.977712 0.054 Uiso 1 1 calc R U . . .
H33C H 0.111322 0.581220 0.944372 0.054 Uiso 1 1 calc R U . . .
C34 C 0.0469(3) 0.7699(2) 0.87535(9) 0.0316(4) Uani 1 1 d . . . . .
C35 C 0.2358(3) 0.8198(2) 0.86406(10) 0.0373(5) Uani 1 1 d . . . . .
H35A H 0.312941 0.734334 0.868048 0.056 Uiso 1 1 calc R U . . .
H35B H 0.267795 0.875188 0.897092 0.056 Uiso 1 1 calc R U . . .
H35C H 0.247407 0.881979 0.819811 0.056 Uiso 1 1 calc R U . . .
C36 C -0.0727(3) 0.9022(2) 0.87503(10) 0.0404(5) Uani 1 1 d . . . . .
H36A H -0.064640 0.970387 0.832133 0.061 Uiso 1 1 calc R U . . .
H36B H -0.036834 0.951069 0.909899 0.061 Uiso 1 1 calc R U . . .
H36C H -0.193221 0.869643 0.882853 0.061 Uiso 1 1 calc R U . . .
B1 B 0.0176(3) 0.3740(2) 0.73672(10) 0.0288(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 1.387(2) . ?
F2 B1 1.373(2) . ?
N1 C14 1.330(3) . ?
N1 C15 1.318(2) . ?
N2 C3 1.359(3) . ?
N2 C14 1.400(2) . ?
N2 B1 1.564(3) . ?
N3 C15 1.406(2) . ?
N3 C18 1.354(2) . ?
N3 B1 1.563(3) . ?
C1 C2 1.378(3) . ?
C1 C14 1.428(3) . ?
C1 C34 1.520(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.407(3) . ?
C3 C4 1.479(3) . ?
C4 C5 1.376(3) . ?
C4 C13 1.430(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.404(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.366(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.418(3) . ?
C8 C9 1.420(3) . ?
C8 C13 1.423(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.367(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.403(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.370(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.423(3) . ?
C15 C16 1.440(3) . ?
C16 C17 1.370(3) . ?
C16 C30 1.515(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.418(3) . ?
C18 C19 1.464(2) . ?
C19 C20 1.379(3) . ?
C19 C28 1.437(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.406(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.366(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.413(3) . ?
C23 C24 1.418(3) . ?
C23 C28 1.430(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.363(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.412(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.372(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.418(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 C30 1.529(3) . ?
C30 C31 1.536(3) . ?
C30 C32 1.533(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C34 1.534(3) . ?
C34 C35 1.532(3) . ?
C34 C36 1.533(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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
C15 N1 C14 120.09(16) . . ?
C3 N2 C14 107.31(15) . . ?
C3 N2 B1 129.46(16) . . ?
C14 N2 B1 121.79(16) . . ?
C15 N3 B1 121.97(15) . . ?
C18 N3 C15 107.00(16) . . ?
C18 N3 B1 130.90(15) . . ?
C2 C1 C14 105.56(16) . . ?
C2 C1 C34 128.87(17) . . ?
C14 C1 C34 125.57(17) . . ?
C1 C2 H2 125.4 . . ?
C1 C2 C3 109.16(17) . . ?
C3 C2 H2 125.4 . . ?
N2 C3 C2 108.98(16) . . ?
N2 C3 C4 125.17(16) . . ?
C2 C3 C4 125.63(17) . . ?
C5 C4 C3 117.12(16) . . ?
C5 C4 C13 119.39(18) . . ?
C13 C4 C3 123.41(17) . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.87(18) . . ?
C6 C5 H5 119.1 . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.63(19) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.87(19) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 C9 121.14(19) . . ?
C7 C8 C13 119.47(17) . . ?
C9 C8 C13 119.37(18) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.73(19) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.89(18) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.30(19) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.30(19) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C4 118.66(17) . . ?
C8 C13 C12 118.39(17) . . ?
C12 C13 C4 122.89(18) . . ?
N1 C14 N2 123.91(17) . . ?
N1 C14 C1 127.13(17) . . ?
N2 C14 C1 108.96(17) . . ?
N1 C15 N3 123.22(18) . . ?
N1 C15 C16 127.33(17) . . ?
N3 C15 C16 108.98(16) . . ?
C15 C16 C30 126.40(16) . . ?
C17 C16 C15 105.28(16) . . ?
C17 C16 C30 128.32(18) . . ?
C16 C17 H17 125.4 . . ?
C16 C17 C18 109.27(17) . . ?
C18 C17 H17 125.4 . . ?
N3 C18 C17 109.27(15) . . ?
N3 C18 C19 125.11(18) . . ?
C17 C18 C19 125.53(17) . . ?
C20 C19 C18 120.35(17) . . ?
C20 C19 C28 119.90(17) . . ?
C28 C19 C18 119.53(17) . . ?
C19 C20 H20 119.3 . . ?
C19 C20 C21 121.33(18) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.87(19) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.22(18) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 C24 121.60(17) . . ?
C22 C23 C28 119.53(18) . . ?
C24 C23 C28 118.86(18) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.08(18) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.23(19) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.28(19) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.5 . . ?
C26 C27 C28 120.99(18) . . ?
C28 C27 H27 119.5 . . ?
C23 C28 C19 118.04(17) . . ?
C27 C28 C19 123.47(17) . . ?
C27 C28 C23 118.40(17) . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
C16 C30 C29 109.86(15) . . ?
C16 C30 C31 110.17(16) . . ?
C16 C30 C32 109.23(17) . . ?
C29 C30 C31 108.88(18) . . ?
C29 C30 C32 109.10(16) . . ?
C32 C30 C31 109.59(17) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
C1 C34 C33 108.76(15) . . ?
C1 C34 C35 109.95(15) . . ?
C1 C34 C36 110.06(17) . . ?
C35 C34 C33 109.73(17) . . ?
C35 C34 C36 109.70(17) . . ?
C36 C34 C33 108.61(16) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
F1 B1 N2 109.14(15) . . ?
F1 B1 N3 109.75(16) . . ?
F2 B1 F1 111.19(16) . . ?
F2 B1 N2 111.84(16) . . ?
F2 B1 N3 110.19(16) . . ?
N3 B1 N2 104.52(15) . . ?

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 C15 C16 C17 -167.84(18) . . . . ?
N1 C15 C16 C30 13.1(3) . . . . ?
N2 C3 C4 C5 115.2(2) . . . . ?
N2 C3 C4 C13 -68.1(3) . . . . ?
N3 C15 C16 C17 4.5(2) . . . . ?
N3 C15 C16 C30 -174.57(16) . . . . ?
N3 C18 C19 C20 -50.1(3) . . . . ?
N3 C18 C19 C28 135.3(2) . . . . ?
C1 C2 C3 N2 -0.9(2) . . . . ?
C1 C2 C3 C4 173.87(17) . . . . ?
C2 C1 C14 N1 -178.09(18) . . . . ?
C2 C1 C14 N2 1.3(2) . . . . ?
C2 C1 C34 C33 120.2(2) . . . . ?
C2 C1 C34 C35 -119.6(2) . . . . ?
C2 C1 C34 C36 1.3(3) . . . . ?
C2 C3 C4 C5 -58.8(3) . . . . ?
C2 C3 C4 C13 118.0(2) . . . . ?
C3 N2 C14 N1 177.53(16) . . . . ?
C3 N2 C14 C1 -1.9(2) . . . . ?
C3 N2 B1 F1 -68.1(2) . . . . ?
C3 N2 B1 F2 55.3(3) . . . . ?
C3 N2 B1 N3 174.54(16) . . . . ?
C3 C4 C5 C6 -179.80(17) . . . . ?
C3 C4 C13 C8 -179.23(16) . . . . ?
C3 C4 C13 C12 -2.3(3) . . . . ?
C4 C5 C6 C7 -1.1(3) . . . . ?
C5 C4 C13 C8 -2.5(3) . . . . ?
C5 C4 C13 C12 174.44(18) . . . . ?
C5 C6 C7 C8 -1.9(3) . . . . ?
C6 C7 C8 C9 -175.67(18) . . . . ?
C6 C7 C8 C13 2.6(3) . . . . ?
C7 C8 C9 C10 178.57(18) . . . . ?
C7 C8 C13 C4 -0.3(3) . . . . ?
C7 C8 C13 C12 -177.42(17) . . . . ?
C8 C9 C10 C11 -1.0(3) . . . . ?
C9 C8 C13 C4 177.93(17) . . . . ?
C9 C8 C13 C12 0.8(3) . . . . ?
C9 C10 C11 C12 0.4(3) . . . . ?
C10 C11 C12 C13 0.8(3) . . . . ?
C11 C12 C13 C4 -178.35(18) . . . . ?
C11 C12 C13 C8 -1.4(3) . . . . ?
C13 C4 C5 C6 3.3(3) . . . . ?
C13 C8 C9 C10 0.3(3) . . . . ?
C14 N1 C15 N3 -0.4(3) . . . . ?
C14 N1 C15 C16 170.91(17) . . . . ?
C14 N2 C3 C2 1.7(2) . . . . ?
C14 N2 C3 C4 -173.11(16) . . . . ?
C14 N2 B1 F1 96.4(2) . . . . ?
C14 N2 B1 F2 -140.15(17) . . . . ?
C14 N2 B1 N3 -21.0(2) . . . . ?
C14 C1 C2 C3 -0.2(2) . . . . ?
C14 C1 C34 C33 -58.9(2) . . . . ?
C14 C1 C34 C35 61.3(2) . . . . ?
C14 C1 C34 C36 -177.76(18) . . . . ?
C15 N1 C14 N2 2.9(3) . . . . ?
C15 N1 C14 C1 -177.76(18) . . . . ?
C15 N3 C18 C17 2.2(2) . . . . ?
C15 N3 C18 C19 178.91(17) . . . . ?
C15 N3 B1 F1 -93.55(19) . . . . ?
C15 N3 B1 F2 143.69(16) . . . . ?
C15 N3 B1 N2 23.4(2) . . . . ?
C15 C16 C17 C18 -3.1(2) . . . . ?
C15 C16 C30 C29 171.96(18) . . . . ?
C15 C16 C30 C31 -68.1(2) . . . . ?
C15 C16 C30 C32 52.3(2) . . . . ?
C16 C17 C18 N3 0.7(2) . . . . ?
C16 C17 C18 C19 -176.06(17) . . . . ?
C17 C16 C30 C29 -6.9(3) . . . . ?
C17 C16 C30 C31 113.1(2) . . . . ?
C17 C16 C30 C32 -126.5(2) . . . . ?
C17 C18 C19 C20 126.1(2) . . . . ?
C17 C18 C19 C28 -48.5(3) . . . . ?
C18 N3 C15 N1 168.57(17) . . . . ?
C18 N3 C15 C16 -4.13(19) . . . . ?
C18 N3 B1 F1 81.8(2) . . . . ?
C18 N3 B1 F2 -40.9(3) . . . . ?
C18 N3 B1 N2 -161.25(17) . . . . ?
C18 C19 C20 C21 -171.87(17) . . . . ?
C18 C19 C28 C23 170.66(16) . . . . ?
C18 C19 C28 C27 -12.8(3) . . . . ?
C19 C20 C21 C22 0.1(3) . . . . ?
C20 C19 C28 C23 -4.0(3) . . . . ?
C20 C19 C28 C27 172.61(18) . . . . ?
C20 C21 C22 C23 -1.6(3) . . . . ?
C21 C22 C23 C24 -178.54(18) . . . . ?
C21 C22 C23 C28 0.3(3) . . . . ?
C22 C23 C24 C25 175.51(19) . . . . ?
C22 C23 C28 C19 2.5(3) . . . . ?
C22 C23 C28 C27 -174.24(18) . . . . ?
C23 C24 C25 C26 -0.1(3) . . . . ?
C24 C23 C28 C19 -178.67(17) . . . . ?
C24 C23 C28 C27 4.6(3) . . . . ?
C24 C25 C26 C27 2.2(3) . . . . ?
C25 C26 C27 C28 -0.8(3) . . . . ?
C26 C27 C28 C19 -179.15(18) . . . . ?
C26 C27 C28 C23 -2.6(3) . . . . ?
C28 C19 C20 C21 2.7(3) . . . . ?
C28 C23 C24 C25 -3.3(3) . . . . ?
C30 C16 C17 C18 175.90(18) . . . . ?
C34 C1 C2 C3 -179.48(17) . . . . ?
C34 C1 C14 N1 1.2(3) . . . . ?
C34 C1 C14 N2 -179.43(16) . . . . ?
B1 N2 C3 C2 167.96(16) . . . . ?
B1 N2 C3 C4 -6.9(3) . . . . ?
B1 N2 C14 N1 10.0(3) . . . . ?
B1 N2 C14 C1 -169.41(15) . . . . ?
B1 N3 C15 N1 -15.1(3) . . . . ?
B1 N3 C15 C16 172.22(15) . . . . ?
B1 N3 C18 C17 -173.73(17) . . . . ?
B1 N3 C18 C19 3.0(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 1.289
_oxdiff_exptl_absorpt_empirical_full_min 0.753
