# 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_scy-cf3
_database_code_depnum_ccdc_archive 'CCDC 2418315'
loop_
_audit_author_name
_audit_author_address
'Xin-Dong Jiang'
;Shenyang University of Chemical Technology
China
;
_audit_update_record             
;
2025-01-20 deposited with the CCDC.	2025-04-08 downloaded from the CCDC.
;
_audit_creation_date             2024-01-22
_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         'C38 H28 B F8 N3'
_chemical_formula_sum            'C38 H28 B F8 N3'
_chemical_formula_weight         689.44
_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      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                   10.0274(14)
_cell_length_b                   13.452(2)
_cell_length_c                   14.1617(19)
_cell_angle_alpha                115.638(14)
_cell_angle_beta                 98.781(11)
_cell_angle_gamma                104.759(13)
_cell_volume                     1587.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1224
_cell_measurement_temperature    159(15)
_cell_measurement_theta_max      72.9530
_cell_measurement_theta_min      3.5840
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.005
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43809
_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            'clear light black'
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1245
_diffrn_reflns_av_unetI/netI     0.1707
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10532
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        66.596
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_min         3.631
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      159(15)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00  65.00   1.00    1.50    --   40.98 -38.00 -60.00   97
  2  ω     32.00  93.00   1.00    1.50    --   40.98-125.00  60.00   61
  3  ω     26.00  78.00   1.00    1.50    --   40.98-125.00 -60.00   52
  4  ω     78.00 122.00   1.00    3.00    --  107.58-125.00 -60.00   44
  5  ω     80.00 130.00   1.00    3.00    --  107.58 -30.00-120.00   50
  6  ω     80.00 164.00   1.00    3.00    --  107.58  30.00 -60.00   84
  7  ω     90.00 149.00   1.00    3.00    --  107.58  47.00-125.00   59
  8  ω     76.00 175.00   1.00    3.00    --  107.58  77.00-180.00   99
  9  ω     38.00 140.00   1.00    3.00    --  107.58 -77.00  90.00  102
 10  ω     57.00 119.00   1.00    3.00    --  107.58-125.00  90.00   62
 11  ω     33.00 133.00   1.00    3.00    --  107.58 -30.00  30.00  100
 12  ω     42.00 135.00   1.00    3.00    --  107.58 -61.00-150.00   93
 13  ω     95.00 177.00   1.00    5.00    --  107.58 125.00 120.00   82
 14  ω    -14.00  30.00   1.00    2.00    --  -40.98  57.00-120.00   44
 15  ω    -69.00 -15.00   1.00    2.00    --  -40.98  57.00-120.00   54
 16  ω   -110.00 -22.00   1.00    2.00    --  -40.98 -47.00  85.00   88
 17  ω    -27.00  -2.00   1.00    2.00    --  -40.98 125.00-180.00   25
 18  ω     85.00 111.00   1.00    5.00    --  107.58-125.00-150.00   26
 19  ω    153.00 178.00   1.00    5.00    --  107.58 125.00  60.00   25
 20  ω     40.00  66.00   1.00    5.00    --  107.58-125.00-150.00   26
;
_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      -0.1076307000
_diffrn_orient_matrix_UB_12      0.0089007000
_diffrn_orient_matrix_UB_13      0.0674554000
_diffrn_orient_matrix_UB_21      -0.0272193000
_diffrn_orient_matrix_UB_22      -0.1280565000
_diffrn_orient_matrix_UB_23      -0.0247779000
_diffrn_orient_matrix_UB_31      0.1242620000
_diffrn_orient_matrix_UB_32      0.0453982000
_diffrn_orient_matrix_UB_33      0.1041711000
_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                2396
_reflns_number_total             5546
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.0007(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         5546
_refine_ls_number_restraints     429
_refine_ls_R_factor_all          0.1824
_refine_ls_R_factor_gt           0.0919
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1068P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2388
_refine_ls_wR_factor_ref         0.3108
_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. Rigid body (RIGU) restrains
 F1, F2, F3, F4, F5, F6, F7, F8, N1, N2, N3, C1, C2, C3, H3, C4, C5, C6, H6,
 C7, H7, C8, C9, H9, C10, H10, C11, C12, H12A, H12B, H12C, C13, H13, C14, C15,
 H15, C16, H16, C17, H17, C18, H18, C19, H19, C20, C21, C22, H22, C23, H23A,
 H23B, H23C, C24, C25, H25, C26, H26, C27, H27, C28, H28, C29, H29, C30, H30,
 C31, C32, C33, H33, C34, H34, C35, C36, H36, C37, H37, C38, B1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.006
3.a Ternary CH refined with riding coordinates:
 C13(H13), C22(H22)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C9(H9), C10(H10), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30),
  C33(H33), C34(H34), C36(H36), C37(H37)
3.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C23(H23A,H23B,H23C)
;
_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 0.1266(3) 1.3324(2) 0.67764(18) 0.1063(8) Uani 1 1 d . . . . .
F2 F 0.1999(3) 1.36601(19) 0.5571(2) 0.0831(8) Uani 1 1 d . . . . .
F3 F -0.0160(2) 1.25349(19) 0.5144(2) 0.0774(8) Uani 1 1 d . . . . .
F4 F 0.0441(4) 0.8022(2) -0.2578(2) 0.1092(12) Uani 1 1 d . . . . .
F5 F -0.1525(3) 0.6643(2) -0.3055(2) 0.1029(9) Uani 1 1 d . . . . .
F6 F 0.0112(3) 0.6261(2) -0.37336(18) 0.1018(9) Uani 1 1 d . . . . .
F7 F 0.3279(2) 0.87165(16) 0.24197(13) 0.0528(6) Uani 1 1 d . . . . .
F8 F 0.09621(18) 0.75719(16) 0.20578(13) 0.0503(6) Uani 1 1 d . . . . .
N1 N 0.2835(3) 0.7912(2) 0.35945(18) 0.0419(6) Uani 1 1 d . . . . .
N2 N 0.2619(3) 0.6583(2) 0.16412(19) 0.0431(6) Uani 1 1 d . . . . .
N3 N 0.3554(3) 0.6220(2) 0.30850(19) 0.0463(6) Uani 1 1 d . . . . .
C1 C 0.3411(3) 0.7157(3) 0.3824(2) 0.0459(6) Uani 1 1 d . . . . .
C2 C 0.3918(4) 0.7657(3) 0.4988(2) 0.0519(7) Uani 1 1 d . . . . .
C3 C 0.3671(3) 0.8679(3) 0.5437(2) 0.0513(7) Uani 1 1 d . . . . .
H3 H 0.389727 0.920077 0.620133 0.062 Uiso 1 1 calc R U . . .
C4 C 0.3018(3) 0.8850(3) 0.4583(2) 0.0442(6) Uani 1 1 d . . . . .
C5 C 0.2566(3) 0.9844(3) 0.4784(2) 0.0420(7) Uani 1 1 d . . . . .
C6 C 0.3296(3) 1.0909(3) 0.5802(2) 0.0470(8) Uani 1 1 d . . . . .
H6 H 0.410645 1.096779 0.629660 0.056 Uiso 1 1 calc R U . . .
C7 C 0.2847(3) 1.1851(3) 0.6080(2) 0.0500(8) Uani 1 1 d . . . . .
H7 H 0.335737 1.255543 0.676153 0.060 Uiso 1 1 calc R U . . .
C8 C 0.1678(3) 1.1795(3) 0.5394(2) 0.0489(7) Uani 1 1 d . . . . .
C9 C 0.1388(4) 0.9815(3) 0.4086(3) 0.0541(8) Uani 1 1 d . . . . .
H9 H 0.089144 0.912381 0.339173 0.065 Uiso 1 1 calc R U . . .
C10 C 0.0928(4) 1.0754(3) 0.4375(2) 0.0516(8) Uani 1 1 d . . . . .
H10 H 0.011256 1.070462 0.389223 0.062 Uiso 1 1 calc R U . . .
C11 C 0.1194(4) 1.2815(3) 0.5723(3) 0.0557(6) Uani 1 1 d . . . . .
C12 C 0.3684(9) 0.5949(5) 0.5243(4) 0.157(3) Uani 1 1 d . . . . .
H12A H 0.267660 0.590171 0.513161 0.235 Uiso 1 1 calc R U . . .
H12B H 0.396402 0.575641 0.581865 0.235 Uiso 1 1 calc R U . . .
H12C H 0.378502 0.538559 0.455643 0.235 Uiso 1 1 calc R U . . .
C13 C 0.4567(5) 0.7077(3) 0.5554(3) 0.0808(10) Uani 1 1 d . . . . .
H13 H 0.542307 0.698470 0.529335 0.097 Uiso 1 1 calc R U . . .
C14 C 0.5168(4) 0.7854(3) 0.6777(3) 0.0575(9) Uani 1 1 d . . . . .
C15 C 0.4299(5) 0.8021(4) 0.7450(3) 0.0780(13) Uani 1 1 d . . . . .
H15 H 0.327908 0.766888 0.712726 0.094 Uiso 1 1 calc R U . . .
C16 C 0.4864(4) 0.8690(4) 0.8590(3) 0.0725(13) Uani 1 1 d . . . . .
H16 H 0.423750 0.878854 0.903566 0.087 Uiso 1 1 calc R U . . .
C17 C 0.6321(5) 0.9199(3) 0.9057(3) 0.0650(10) Uani 1 1 d . . . . .
H17 H 0.672342 0.964599 0.983331 0.078 Uiso 1 1 calc R U . . .
C18 C 0.7199(5) 0.9062(4) 0.8403(3) 0.0813(15) Uani 1 1 d . . . . .
H18 H 0.821812 0.943318 0.872867 0.098 Uiso 1 1 calc R U . . .
C19 C 0.6635(5) 0.8393(4) 0.7272(3) 0.0750(13) Uani 1 1 d . . . . .
H19 H 0.727030 0.830498 0.683256 0.090 Uiso 1 1 calc R U . . .
C20 C 0.3164(3) 0.5938(3) 0.2045(2) 0.0448(6) Uani 1 1 d . . . . .
C21 C 0.3125(3) 0.4876(3) 0.1133(2) 0.0456(6) Uani 1 1 d . . . . .
C22 C 0.3673(4) 0.3970(3) 0.1239(3) 0.0523(8) Uani 1 1 d . . . . .
H22 H 0.315036 0.371963 0.169175 0.063 Uiso 1 1 calc R U . . .
C23 C 0.5249(4) 0.4499(4) 0.1867(3) 0.0770(15) Uani 1 1 d . . . . .
H23A H 0.580171 0.485672 0.150752 0.116 Uiso 1 1 calc R U . . .
H23B H 0.557843 0.387945 0.188565 0.116 Uiso 1 1 calc R U . . .
H23C H 0.539811 0.510622 0.261912 0.116 Uiso 1 1 calc R U . . .
C24 C 0.3257(3) 0.2869(3) 0.0132(2) 0.0442(8) Uani 1 1 d . . . . .
C25 C 0.1817(3) 0.2109(3) -0.0376(3) 0.0525(10) Uani 1 1 d . . . . .
H25 H 0.110078 0.230449 -0.004079 0.063 Uiso 1 1 calc R U . . .
C26 C 0.1417(4) 0.1070(3) -0.1363(3) 0.0565(10) Uani 1 1 d . . . . .
H26 H 0.042503 0.058031 -0.171577 0.068 Uiso 1 1 calc R U . . .
C27 C 0.2443(4) 0.0742(3) -0.1837(3) 0.0559(10) Uani 1 1 d . . . . .
H27 H 0.216904 0.001222 -0.249706 0.067 Uiso 1 1 calc R U . . .
C28 C 0.3876(4) 0.1482(3) -0.1344(2) 0.0551(10) Uani 1 1 d . . . . .
H28 H 0.459091 0.127072 -0.167198 0.066 Uiso 1 1 calc R U . . .
C29 C 0.4268(3) 0.2532(3) -0.0374(2) 0.0494(9) Uani 1 1 d . . . . .
H29 H 0.525653 0.303550 -0.004556 0.059 Uiso 1 1 calc R U . . .
C30 C 0.2532(3) 0.4906(3) 0.0221(2) 0.0484(7) Uani 1 1 d . . . . .
H30 H 0.236283 0.431330 -0.051197 0.058 Uiso 1 1 calc R U . . .
C31 C 0.2205(3) 0.5924(3) 0.0509(2) 0.0431(6) Uani 1 1 d . . . . .
C32 C 0.1590(3) 0.6264(3) -0.0252(2) 0.0431(6) Uani 1 1 d . . . . .
C33 C 0.1838(3) 0.7402(3) -0.0072(2) 0.0481(7) Uani 1 1 d . . . . .
H33 H 0.241012 0.804743 0.063412 0.058 Uiso 1 1 calc R U . . .
C34 C 0.1290(3) 0.7638(3) -0.0872(2) 0.0488(8) Uani 1 1 d . . . . .
H34 H 0.147645 0.842960 -0.071968 0.059 Uiso 1 1 calc R U . . .
C35 C 0.0455(3) 0.6691(3) -0.1912(2) 0.0459(7) Uani 1 1 d . . . . .
C36 C 0.0714(3) 0.5310(3) -0.1320(2) 0.0449(8) Uani 1 1 d . . . . .
H36 H 0.050454 0.451407 -0.148158 0.054 Uiso 1 1 calc R U . . .
C37 C 0.0176(4) 0.5566(3) -0.2115(2) 0.0501(7) Uani 1 1 d . . . . .
H37 H -0.040688 0.493215 -0.282455 0.060 Uiso 1 1 calc R U . . .
C38 C -0.0104(4) 0.6923(3) -0.2794(3) 0.0613(7) Uani 1 1 d . . . . .
B1 B 0.2400(4) 0.7733(3) 0.2410(3) 0.0451(6) 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 C11 1.325(4) . ?
F2 C11 1.338(5) . ?
F3 C11 1.339(4) . ?
F4 C38 1.312(5) . ?
F5 C38 1.324(5) . ?
F6 C38 1.331(5) . ?
F7 B1 1.383(5) . ?
F8 B1 1.379(4) . ?
N1 C1 1.413(5) . ?
N1 C4 1.365(4) . ?
N1 B1 1.561(5) . ?
N2 C20 1.397(5) . ?
N2 C31 1.382(4) . ?
N2 B1 1.554(5) . ?
N3 C1 1.304(4) . ?
N3 C20 1.316(4) . ?
C1 C2 1.429(4) . ?
C2 C3 1.349(5) . ?
C2 C13 1.521(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.421(5) . ?
C4 C5 1.446(5) . ?
C5 C6 1.423(4) . ?
C5 C9 1.400(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.370(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.367(5) . ?
C8 C10 1.412(4) . ?
C8 C11 1.480(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.373(6) . ?
C10 H10 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C13 1.378(7) . ?
C13 H13 1.0000 . ?
C13 C14 1.499(5) . ?
C14 C15 1.373(6) . ?
C14 C19 1.372(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.393(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.358(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.361(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.439(4) . ?
C21 C22 1.512(6) . ?
C21 C30 1.358(5) . ?
C22 H22 1.0000 . ?
C22 C23 1.498(5) . ?
C22 C24 1.516(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.393(4) . ?
C24 C29 1.387(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.374(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.381(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.391(5) . ?
C31 C32 1.456(5) . ?
C32 C33 1.385(5) . ?
C32 C36 1.430(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.378(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.396(4) . ?
C35 C37 1.355(5) . ?
C35 C38 1.478(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.386(5) . ?
C37 H37 0.9500 . ?

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
C1 N1 B1 121.8(3) . . ?
C4 N1 C1 106.7(3) . . ?
C4 N1 B1 130.4(3) . . ?
C20 N2 B1 122.0(3) . . ?
C31 N2 C20 106.7(3) . . ?
C31 N2 B1 130.9(3) . . ?
C1 N3 C20 119.5(3) . . ?
N1 C1 C2 108.4(3) . . ?
N3 C1 N1 124.7(3) . . ?
N3 C1 C2 126.7(4) . . ?
C1 C2 C13 124.0(3) . . ?
C3 C2 C1 106.8(4) . . ?
C3 C2 C13 129.2(3) . . ?
C2 C3 H3 125.4 . . ?
C2 C3 C4 109.1(3) . . ?
C4 C3 H3 125.4 . . ?
N1 C4 C3 108.9(3) . . ?
N1 C4 C5 127.8(3) . . ?
C3 C4 C5 123.2(3) . . ?
C6 C5 C4 118.0(3) . . ?
C9 C5 C4 124.9(2) . . ?
C9 C5 C6 116.9(3) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 120.9(3) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.2(3) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 C10 119.5(3) . . ?
C7 C8 C11 120.2(3) . . ?
C10 C8 C11 120.3(3) . . ?
C5 C9 H9 119.0 . . ?
C10 C9 C5 122.0(3) . . ?
C10 C9 H9 119.0 . . ?
C8 C10 H10 120.3 . . ?
C9 C10 C8 119.5(3) . . ?
C9 C10 H10 120.3 . . ?
F1 C11 F2 106.3(3) . . ?
F1 C11 F3 107.4(3) . . ?
F1 C11 C8 112.2(4) . . ?
F2 C11 F3 104.6(4) . . ?
F2 C11 C8 112.3(3) . . ?
F3 C11 C8 113.4(3) . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
C2 C13 H13 105.3 . . ?
C12 C13 C2 114.2(4) . . ?
C12 C13 H13 105.3 . . ?
C12 C13 C14 112.9(4) . . ?
C14 C13 C2 112.9(3) . . ?
C14 C13 H13 105.3 . . ?
C15 C14 C13 122.3(4) . . ?
C15 C14 C19 117.2(3) . . ?
C19 C14 C13 120.4(4) . . ?
C14 C15 H15 118.9 . . ?
C14 C15 C16 122.2(4) . . ?
C16 C15 H15 118.9 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.3(4) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.4(3) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 119.4 . . ?
C17 C18 C19 121.1(4) . . ?
C19 C18 H18 119.4 . . ?
C14 C19 C18 120.8(4) . . ?
C14 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
N2 C20 C21 108.9(3) . . ?
N3 C20 N2 125.3(3) . . ?
N3 C20 C21 125.7(4) . . ?
C20 C21 C22 124.6(3) . . ?
C30 C21 C20 105.3(3) . . ?
C30 C21 C22 130.0(3) . . ?
C21 C22 H22 106.2 . . ?
C21 C22 C24 111.2(3) . . ?
C23 C22 C21 111.7(3) . . ?
C23 C22 H22 106.2 . . ?
C23 C22 C24 114.7(3) . . ?
C24 C22 H22 106.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C22 119.7(3) . . ?
C29 C24 C22 122.7(3) . . ?
C29 C24 C25 117.5(3) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.8(3) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.6(3) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 120.3 . . ?
C26 C27 C28 119.3(3) . . ?
C28 C27 H27 120.3 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0(3) . . ?
C29 C28 H28 120.0 . . ?
C24 C29 H29 119.1 . . ?
C28 C29 C24 121.7(3) . . ?
C28 C29 H29 119.1 . . ?
C21 C30 H30 124.7 . . ?
C21 C30 C31 110.6(3) . . ?
C31 C30 H30 124.7 . . ?
N2 C31 C30 108.5(3) . . ?
N2 C31 C32 125.6(3) . . ?
C30 C31 C32 125.8(3) . . ?
C33 C32 C31 127.0(2) . . ?
C33 C32 C36 117.4(3) . . ?
C36 C32 C31 115.6(3) . . ?
C32 C33 H33 118.6 . . ?
C34 C33 C32 122.8(3) . . ?
C34 C33 H33 118.6 . . ?
C33 C34 H34 120.6 . . ?
C33 C34 C35 118.7(4) . . ?
C35 C34 H34 120.6 . . ?
C34 C35 C38 119.6(4) . . ?
C37 C35 C34 120.1(4) . . ?
C37 C35 C38 120.2(3) . . ?
C32 C36 H36 120.5 . . ?
C37 C36 C32 119.0(3) . . ?
C37 C36 H36 120.5 . . ?
C35 C37 C36 122.0(3) . . ?
C35 C37 H37 119.0 . . ?
C36 C37 H37 119.0 . . ?
F4 C38 F5 105.9(4) . . ?
F4 C38 F6 106.4(4) . . ?
F4 C38 C35 115.3(3) . . ?
F5 C38 F6 103.7(3) . . ?
F5 C38 C35 112.4(4) . . ?
F6 C38 C35 112.2(4) . . ?
F7 B1 N1 107.9(2) . . ?
F7 B1 N2 112.3(3) . . ?
F8 B1 F7 110.7(3) . . ?
F8 B1 N1 111.6(3) . . ?
F8 B1 N2 107.7(2) . . ?
N2 B1 N1 106.5(3) . . ?

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 C1 C2 C3 -0.8(4) . . . . ?
N1 C1 C2 C13 177.9(3) . . . . ?
N1 C4 C5 C6 -157.2(3) . . . . ?
N1 C4 C5 C9 27.8(6) . . . . ?
N2 C20 C21 C22 177.8(3) . . . . ?
N2 C20 C21 C30 -1.4(4) . . . . ?
N2 C31 C32 C33 29.2(5) . . . . ?
N2 C31 C32 C36 -155.1(3) . . . . ?
N3 C1 C2 C3 173.9(3) . . . . ?
N3 C1 C2 C13 -7.4(6) . . . . ?
N3 C20 C21 C22 -6.5(5) . . . . ?
N3 C20 C21 C30 174.3(3) . . . . ?
C1 N1 C4 C3 -1.6(4) . . . . ?
C1 N1 C4 C5 -178.0(3) . . . . ?
C1 N1 B1 F7 -116.4(3) . . . . ?
C1 N1 B1 F8 121.8(3) . . . . ?
C1 N1 B1 N2 4.4(4) . . . . ?
C1 N3 C20 N2 1.4(5) . . . . ?
C1 N3 C20 C21 -173.6(3) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C1 C2 C13 C12 -56.0(6) . . . . ?
C1 C2 C13 C14 173.2(4) . . . . ?
C2 C3 C4 N1 1.1(4) . . . . ?
C2 C3 C4 C5 177.7(3) . . . . ?
C2 C13 C14 C15 77.0(6) . . . . ?
C2 C13 C14 C19 -105.8(5) . . . . ?
C3 C2 C13 C12 122.3(5) . . . . ?
C3 C2 C13 C14 -8.5(6) . . . . ?
C3 C4 C5 C6 26.8(5) . . . . ?
C3 C4 C5 C9 -148.2(4) . . . . ?
C4 N1 C1 N3 -173.4(3) . . . . ?
C4 N1 C1 C2 1.4(4) . . . . ?
C4 N1 B1 F7 49.8(4) . . . . ?
C4 N1 B1 F8 -72.0(4) . . . . ?
C4 N1 B1 N2 170.6(3) . . . . ?
C4 C5 C6 C7 -174.8(3) . . . . ?
C4 C5 C9 C10 173.5(4) . . . . ?
C5 C6 C7 C8 0.6(6) . . . . ?
C5 C9 C10 C8 1.4(6) . . . . ?
C6 C5 C9 C10 -1.6(6) . . . . ?
C6 C7 C8 C10 -0.8(6) . . . . ?
C6 C7 C8 C11 178.6(4) . . . . ?
C7 C8 C10 C9 -0.2(6) . . . . ?
C7 C8 C11 F1 -40.1(5) . . . . ?
C7 C8 C11 F2 79.6(5) . . . . ?
C7 C8 C11 F3 -162.0(4) . . . . ?
C9 C5 C6 C7 0.6(5) . . . . ?
C10 C8 C11 F1 139.3(4) . . . . ?
C10 C8 C11 F2 -101.0(4) . . . . ?
C10 C8 C11 F3 17.4(5) . . . . ?
C11 C8 C10 C9 -179.6(4) . . . . ?
C12 C13 C14 C15 -54.4(7) . . . . ?
C12 C13 C14 C19 122.8(6) . . . . ?
C13 C2 C3 C4 -178.7(4) . . . . ?
C13 C14 C15 C16 176.3(5) . . . . ?
C13 C14 C19 C18 -176.7(5) . . . . ?
C14 C15 C16 C17 0.2(8) . . . . ?
C15 C14 C19 C18 0.7(8) . . . . ?
C15 C16 C17 C18 1.1(8) . . . . ?
C16 C17 C18 C19 -1.4(8) . . . . ?
C17 C18 C19 C14 0.5(9) . . . . ?
C19 C14 C15 C16 -1.0(8) . . . . ?
C20 N2 C31 C30 -1.7(3) . . . . ?
C20 N2 C31 C32 -179.3(3) . . . . ?
C20 N2 B1 F7 115.7(3) . . . . ?
C20 N2 B1 F8 -122.1(3) . . . . ?
C20 N2 B1 N1 -2.2(4) . . . . ?
C20 N3 C1 N1 1.1(5) . . . . ?
C20 N3 C1 C2 -172.8(3) . . . . ?
C20 C21 C22 C23 -59.6(5) . . . . ?
C20 C21 C22 C24 170.8(3) . . . . ?
C20 C21 C30 C31 0.3(4) . . . . ?
C21 C22 C24 C25 -71.0(5) . . . . ?
C21 C22 C24 C29 113.7(4) . . . . ?
C21 C30 C31 N2 0.9(4) . . . . ?
C21 C30 C31 C32 178.4(3) . . . . ?
C22 C21 C30 C31 -178.9(3) . . . . ?
C22 C24 C25 C26 -177.1(4) . . . . ?
C22 C24 C29 C28 175.3(4) . . . . ?
C23 C22 C24 C25 161.0(4) . . . . ?
C23 C22 C24 C29 -14.3(6) . . . . ?
C24 C25 C26 C27 3.0(7) . . . . ?
C25 C24 C29 C28 -0.1(6) . . . . ?
C25 C26 C27 C28 -2.8(7) . . . . ?
C26 C27 C28 C29 1.1(7) . . . . ?
C27 C28 C29 C24 0.3(7) . . . . ?
C29 C24 C25 C26 -1.5(6) . . . . ?
C30 C21 C22 C23 119.4(4) . . . . ?
C30 C21 C22 C24 -10.1(5) . . . . ?
C30 C31 C32 C33 -148.0(4) . . . . ?
C30 C31 C32 C36 27.7(5) . . . . ?
C31 N2 C20 N3 -173.8(3) . . . . ?
C31 N2 C20 C21 1.9(3) . . . . ?
C31 N2 B1 F7 -72.9(4) . . . . ?
C31 N2 B1 F8 49.3(5) . . . . ?
C31 N2 B1 N1 169.2(3) . . . . ?
C31 C32 C33 C34 175.1(3) . . . . ?
C31 C32 C36 C37 -175.4(3) . . . . ?
C32 C33 C34 C35 -0.3(5) . . . . ?
C32 C36 C37 C35 0.0(5) . . . . ?
C33 C32 C36 C37 0.7(5) . . . . ?
C33 C34 C35 C37 1.1(5) . . . . ?
C33 C34 C35 C38 -178.0(3) . . . . ?
C34 C35 C37 C36 -0.9(6) . . . . ?
C34 C35 C38 F4 11.2(6) . . . . ?
C34 C35 C38 F5 -110.3(4) . . . . ?
C34 C35 C38 F6 133.2(3) . . . . ?
C36 C32 C33 C34 -0.6(5) . . . . ?
C37 C35 C38 F4 -167.9(4) . . . . ?
C37 C35 C38 F5 70.6(5) . . . . ?
C37 C35 C38 F6 -45.8(5) . . . . ?
C38 C35 C37 C36 178.1(4) . . . . ?
B1 N1 C1 N3 -4.3(5) . . . . ?
B1 N1 C1 C2 170.5(3) . . . . ?
B1 N1 C4 C3 -169.4(3) . . . . ?
B1 N1 C4 C5 14.2(5) . . . . ?
B1 N2 C20 N3 -0.5(5) . . . . ?
B1 N2 C20 C21 175.2(3) . . . . ?
B1 N2 C31 C30 -174.2(3) . . . . ?
B1 N2 C31 C32 8.3(5) . . . . ?

_olex2_date_sample_data_collection 2024-01-22
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.607
_oxdiff_exptl_absorpt_empirical_full_min 0.193
