# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry B.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_abdp
_database_code_depnum_ccdc_archive 'CCDC 2265931'
loop_
_audit_author_name
_audit_author_address
'Xin-Dong Jiang'
;Shenyang University of Chemical Technology
China
;
_audit_update_record             
;
2023-05-29 deposited with the CCDC.	2024-01-05 downloaded from the CCDC.
;
_audit_creation_date             2021-12-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H31 B F N3 O2'
_chemical_formula_sum            'C40 H31 B F N3 O2'
_chemical_formula_weight         615.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   8.2274(15)
_cell_length_b                   14.3995(15)
_cell_length_c                   16.3671(17)
_cell_angle_alpha                113.393(10)
_cell_angle_beta                 99.366(13)
_cell_angle_gamma                98.829(12)
_cell_volume                     1704.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2091
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      69.3470
_cell_measurement_theta_min      3.0110
_shelx_estimated_absorpt_T_max   0.929
_shelx_estimated_absorpt_T_min   0.918
_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71858
_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            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_unetI/netI     0.0956
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11734
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.599
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_min         3.036
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.99(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 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00  17.00   1.00    2.00    --  -40.73  38.00 150.00   79
  2  ω   -116.00  -8.00   1.00    2.00    --  -40.73 -77.00   0.00  108
  3  ω     78.00 149.00   1.00    2.00    --  107.58  61.00  60.00   71
  4  ω    103.00 175.00   1.00    2.00    --  107.58  30.00   0.00   72
  5  ω     95.00 175.00   1.00    2.00    --  107.58 125.00 -60.00   80
  6  ω     47.00 115.00   1.00    2.00    --  107.58 -45.00 150.00   68
  7  ω     45.00 104.00   1.00    2.00    --  107.58 -94.00  90.00   59
  8  ω     43.00 140.00   1.00    2.00    --  107.58 -77.00 -90.00   97
  9  ω    -77.00  -2.00   1.00    2.00    --  -40.73 125.00-180.00   75
 10  ω     24.00  51.00   1.00    2.00    --   40.98-125.00-180.00   27
 11  ω     56.00  82.00   1.00    2.00    --   40.98-125.00-180.00   26
 12  ω     13.00  39.00   1.00    2.00    --   40.98  77.00 -30.00   26
 13  ω     42.00  67.00   1.00    2.00    --   40.98 -57.00-150.00   25
 14  ω    -26.00  12.00   1.00    2.00    --   40.98 -57.00-150.00   38
 15  ω     91.00 117.00   1.00    2.00    --   40.98  77.00 -30.00   26
 16  ω    142.00 168.00   1.00    2.00    --  108.20  77.00 120.00   26
 17  ω    153.00 178.00   1.00    2.00    --  108.20  61.00-150.00   25
 18  ω     73.00 118.00   1.00    2.00    --  108.20-125.00 -90.00   45
 19  ω    119.00 145.00   1.00    2.00    --  108.20  61.00-150.00   26
 20  ω     89.00 118.00   1.00    2.00    --  108.20-125.00  60.00   29
 21  ω     77.00 102.00   1.00    2.00    --  108.20  77.00 120.00   25
 22  ω     42.00  68.00   1.00    2.00    --  108.20-125.00  60.00   26
 23  ω     90.00 126.00   1.00    2.00    --  108.20  45.00 150.00   36
 24  ω     94.00 165.00   1.00    2.00    --  108.20 125.00-120.00   71
 25  ω     42.00 116.00   1.00    2.00    --  108.20 -30.00-150.00   74
;
_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      0.0407154000
_diffrn_orient_matrix_UB_12      -0.0443678000
_diffrn_orient_matrix_UB_13      -0.0947500000
_diffrn_orient_matrix_UB_21      0.1643232000
_diffrn_orient_matrix_UB_22      0.0870246000
_diffrn_orient_matrix_UB_23      0.0376626000
_diffrn_orient_matrix_UB_31      0.0978454000
_diffrn_orient_matrix_UB_32      -0.0698812000
_diffrn_orient_matrix_UB_33      0.0283328000
_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                3570
_reflns_number_total             5996
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         5996
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1513
_refine_ls_R_factor_gt           0.1116
_refine_ls_restrained_S_all      1.125
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3191
_refine_ls_wR_factor_ref         0.3624
_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), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25), C26(H26),
  C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C35(H35), C36(H36),
 C38(H38), C39(H39)
2.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C40(H40A,H40B,H40C)
;
_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 0.0286(4) 0.1880(3) 0.4829(3) 0.0645(9) Uani 1 1 d . . . . .
O1 O -0.0126(5) -0.2898(3) 0.1858(3) 0.0576(10) Uani 1 1 d . . . . .
O2 O -0.0213(6) 0.4795(4) 0.2614(3) 0.0706(13) Uani 1 1 d . . . . .
N1 N 0.4210(5) 0.3042(3) 0.7036(3) 0.0405(10) Uani 1 1 d . . . . .
N2 N 0.2812(5) 0.1527(3) 0.5620(3) 0.0362(9) Uani 1 1 d . . . . .
N3 N 0.2855(5) 0.3351(3) 0.5791(3) 0.0384(9) Uani 1 1 d . . . . .
C1 C 0.2724(6) 0.0486(4) 0.5332(3) 0.0386(11) Uani 1 1 d . . . . .
C2 C 0.3524(6) 0.0323(4) 0.6086(4) 0.0433(11) Uani 1 1 d . . . . .
H2 H 0.364238 -0.031787 0.606383 0.052 Uiso 1 1 calc R U . . .
C3 C 0.4087(6) 0.1251(4) 0.6845(3) 0.0403(11) Uani 1 1 d . . . . .
C4 C 0.3679(6) 0.2017(4) 0.6547(3) 0.0411(11) Uani 1 1 d . . . . .
C5 C 0.3862(6) 0.3684(4) 0.6676(3) 0.0380(10) Uani 1 1 d . . . . .
C6 C 0.4524(7) 0.4782(4) 0.7086(3) 0.0428(11) Uani 1 1 d . . . . .
C7 C 0.3923(7) 0.5113(4) 0.6455(4) 0.0452(12) Uani 1 1 d . . . . .
H7 H 0.414979 0.579974 0.653147 0.054 Uiso 1 1 calc R U . . .
C8 C 0.2883(6) 0.4235(4) 0.5654(3) 0.0383(10) Uani 1 1 d . . . . .
C9 C 0.5696(7) 0.5413(4) 0.8005(3) 0.0449(12) Uani 1 1 d . . . . .
C10 C 0.6801(8) 0.6346(4) 0.8169(4) 0.0555(14) Uani 1 1 d . . . . .
H10 H 0.678063 0.655264 0.769748 0.067 Uiso 1 1 calc R U . . .
C11 C 0.7910(8) 0.6963(5) 0.9007(4) 0.0594(15) Uani 1 1 d . . . . .
H11 H 0.863017 0.757825 0.909760 0.071 Uiso 1 1 calc R U . . .
C12 C 0.7958(9) 0.6665(5) 0.9729(4) 0.0614(16) Uani 1 1 d . . . . .
H12 H 0.870105 0.707822 1.030171 0.074 Uiso 1 1 calc R U . . .
C13 C 0.6876(8) 0.5743(5) 0.9568(4) 0.0579(15) Uani 1 1 d . . . . .
H13 H 0.691288 0.553957 1.004269 0.069 Uiso 1 1 calc R U . . .
C14 C 0.5748(8) 0.5114(4) 0.8736(4) 0.0532(14) Uani 1 1 d . . . . .
H14 H 0.502795 0.450128 0.865221 0.064 Uiso 1 1 calc R U . . .
C15 C 0.5071(7) 0.1488(4) 0.7761(3) 0.0429(11) Uani 1 1 d . . . . .
C16 C 0.6267(7) 0.0923(4) 0.7857(4) 0.0487(13) Uani 1 1 d . . . . .
H16 H 0.640588 0.038682 0.734062 0.058 Uiso 1 1 calc R U . . .
C17 C 0.7244(8) 0.1157(5) 0.8716(4) 0.0621(16) Uani 1 1 d . . . . .
H17 H 0.806791 0.079428 0.876928 0.075 Uiso 1 1 calc R U . . .
C18 C 0.7013(9) 0.1919(5) 0.9491(4) 0.0667(18) Uani 1 1 d . . . . .
H18 H 0.767130 0.206815 1.006651 0.080 Uiso 1 1 calc R U . . .
C19 C 0.5787(9) 0.2466(5) 0.9410(4) 0.0611(16) Uani 1 1 d . . . . .
H19 H 0.561169 0.297425 0.993398 0.073 Uiso 1 1 calc R U . . .
C20 C 0.4826(7) 0.2254(4) 0.8550(4) 0.0475(12) Uani 1 1 d . . . . .
H20 H 0.401478 0.262536 0.849855 0.057 Uiso 1 1 calc R U . . .
C21 C 0.1960(6) -0.0353(4) 0.4413(3) 0.0412(11) Uani 1 1 d . . . . .
C22 C 0.0591(7) -0.0367(4) 0.3780(4) 0.0451(12) Uani 1 1 d . . . . .
H22 H 0.012408 0.020963 0.392288 0.054 Uiso 1 1 calc R U . . .
C23 C -0.0090(7) -0.1232(4) 0.2934(4) 0.0477(12) Uani 1 1 d . . . . .
H23 H -0.100570 -0.122817 0.251956 0.057 Uiso 1 1 calc R U . . .
C24 C 0.0592(7) -0.2097(4) 0.2708(3) 0.0462(12) Uani 1 1 d . . . . .
C25 C 0.1951(7) -0.2107(4) 0.3339(4) 0.0455(12) Uani 1 1 d . . . . .
H25 H 0.240839 -0.268771 0.319943 0.055 Uiso 1 1 calc R U . . .
C26 C 0.2606(7) -0.1237(4) 0.4177(3) 0.0437(12) Uani 1 1 d . . . . .
H26 H 0.350819 -0.124524 0.459615 0.052 Uiso 1 1 calc R U . . .
C27 C 0.0767(9) -0.3706(5) 0.1532(4) 0.0650(17) Uani 1 1 d . . . . .
H27A H 0.022327 -0.417028 0.090169 0.097 Uiso 1 1 calc R U . . .
H27B H 0.075309 -0.408900 0.189666 0.097 Uiso 1 1 calc R U . . .
H27C H 0.192016 -0.339792 0.158042 0.097 Uiso 1 1 calc R U . . .
C28 C 0.2928(6) 0.1965(4) 0.4197(3) 0.0413(11) Uani 1 1 d . . . . .
C29 C 0.4687(7) 0.2206(4) 0.4337(4) 0.0461(12) Uani 1 1 d . . . . .
H29 H 0.536937 0.243693 0.492527 0.055 Uiso 1 1 calc R U . . .
C30 C 0.5448(8) 0.2110(4) 0.3614(4) 0.0554(14) Uani 1 1 d . . . . .
H30 H 0.662442 0.226599 0.372110 0.066 Uiso 1 1 calc R U . . .
C31 C 0.4460(9) 0.1787(4) 0.2749(4) 0.0607(16) Uani 1 1 d . . . . .
H31 H 0.496153 0.173320 0.226764 0.073 Uiso 1 1 calc R U . . .
C32 C 0.2740(9) 0.1544(4) 0.2596(4) 0.0569(15) Uani 1 1 d . . . . .
H32 H 0.207187 0.131402 0.200511 0.068 Uiso 1 1 calc R U . . .
C33 C 0.1962(7) 0.1635(4) 0.3311(3) 0.0469(12) Uani 1 1 d . . . . .
H33 H 0.078394 0.147337 0.319230 0.056 Uiso 1 1 calc R U . . .
C34 C 0.2018(6) 0.4306(4) 0.4835(3) 0.0421(11) Uani 1 1 d . . . . .
C35 C 0.2719(7) 0.5147(4) 0.4674(4) 0.0500(13) Uani 1 1 d . . . . .
H35 H 0.371476 0.562097 0.507491 0.060 Uiso 1 1 calc R U . . .
C36 C 0.1954(8) 0.5284(5) 0.3930(4) 0.0551(14) Uani 1 1 d . . . . .
H36 H 0.244524 0.583955 0.382577 0.066 Uiso 1 1 calc R U . . .
C37 C 0.0459(7) 0.4596(4) 0.3338(4) 0.0496(13) Uani 1 1 d . . . . .
C38 C -0.0270(7) 0.3786(4) 0.3501(4) 0.0504(13) Uani 1 1 d . . . . .
H38 H -0.128381 0.332686 0.310778 0.061 Uiso 1 1 calc R U . . .
C39 C 0.0497(7) 0.3650(4) 0.4249(4) 0.0470(12) Uani 1 1 d . . . . .
H39 H -0.002237 0.310503 0.435909 0.056 Uiso 1 1 calc R U . . .
C40 C -0.1481(9) 0.3980(6) 0.1875(5) 0.0749(19) Uani 1 1 d . . . . .
H40A H -0.177766 0.419031 0.139360 0.112 Uiso 1 1 calc R U . . .
H40B H -0.246751 0.383316 0.208689 0.112 Uiso 1 1 calc R U . . .
H40C H -0.105368 0.336583 0.164454 0.112 Uiso 1 1 calc R U . . .
B1 B 0.2100(7) 0.2147(4) 0.5069(4) 0.0401(12) 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 1.430(7) . ?
O1 C24 1.365(6) . ?
O1 C27 1.442(7) . ?
O2 C37 1.377(6) . ?
O2 C40 1.419(8) . ?
N1 C4 1.327(6) . ?
N1 C5 1.320(6) . ?
N2 C1 1.366(6) . ?
N2 C4 1.396(6) . ?
N2 B1 1.608(6) . ?
N3 C5 1.397(6) . ?
N3 C8 1.375(6) . ?
N3 B1 1.610(7) . ?
C1 C2 1.424(7) . ?
C1 C21 1.461(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.359(7) . ?
C3 C4 1.434(7) . ?
C3 C15 1.460(7) . ?
C5 C6 1.422(7) . ?
C6 C7 1.354(7) . ?
C6 C9 1.480(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.427(7) . ?
C8 C34 1.461(7) . ?
C9 C10 1.400(8) . ?
C9 C14 1.420(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.371(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.406(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.381(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.375(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.397(7) . ?
C15 C20 1.396(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.381(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.374(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.393(9) . ?
C19 H19 0.9300 . ?
C19 C20 1.387(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.393(7) . ?
C21 C26 1.391(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.395(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.385(7) . ?
C24 C25 1.399(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.390(7) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.394(7) . ?
C28 C33 1.387(7) . ?
C28 B1 1.626(8) . ?
C29 H29 0.9300 . ?
C29 C30 1.396(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.366(9) . ?
C31 H31 0.9300 . ?
C31 C32 1.361(9) . ?
C32 H32 0.9300 . ?
C32 C33 1.394(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.400(7) . ?
C34 C39 1.380(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.376(7) . ?
C36 H36 0.9300 . ?
C36 C37 1.382(8) . ?
C37 C38 1.369(8) . ?
C38 H38 0.9300 . ?
C38 C39 1.383(7) . ?
C39 H39 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 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
C24 O1 C27 117.3(4) . . ?
C37 O2 C40 117.3(5) . . ?
C5 N1 C4 121.0(4) . . ?
C1 N2 C4 106.7(4) . . ?
C1 N2 B1 130.3(4) . . ?
C4 N2 B1 123.0(4) . . ?
C5 N3 B1 124.2(4) . . ?
C8 N3 C5 105.8(4) . . ?
C8 N3 B1 129.4(4) . . ?
N2 C1 C2 108.8(4) . . ?
N2 C1 C21 127.7(4) . . ?
C2 C1 C21 123.5(4) . . ?
C1 C2 H2 125.3 . . ?
C3 C2 C1 109.3(4) . . ?
C3 C2 H2 125.3 . . ?
C2 C3 C4 105.6(4) . . ?
C2 C3 C15 129.5(4) . . ?
C4 C3 C15 124.7(4) . . ?
N1 C4 N2 124.4(4) . . ?
N1 C4 C3 125.5(5) . . ?
N2 C4 C3 109.6(4) . . ?
N1 C5 N3 123.5(4) . . ?
N1 C5 C6 126.3(5) . . ?
N3 C5 C6 110.1(4) . . ?
C5 C6 C9 125.9(4) . . ?
C7 C6 C5 106.3(4) . . ?
C7 C6 C9 127.8(5) . . ?
C6 C7 H7 125.6 . . ?
C6 C7 C8 108.7(4) . . ?
C8 C7 H7 125.6 . . ?
N3 C8 C7 109.1(4) . . ?
N3 C8 C34 127.3(4) . . ?
C7 C8 C34 123.6(4) . . ?
C10 C9 C6 119.2(5) . . ?
C10 C9 C14 118.1(5) . . ?
C14 C9 C6 122.7(5) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.8(5) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0(6) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.8 . . ?
C13 C12 C11 118.4(6) . . ?
C13 C12 H12 120.8 . . ?
C12 C13 H13 118.7 . . ?
C14 C13 C12 122.7(6) . . ?
C14 C13 H13 118.7 . . ?
C9 C14 H14 120.5 . . ?
C13 C14 C9 119.0(6) . . ?
C13 C14 H14 120.5 . . ?
C16 C15 C3 119.6(5) . . ?
C20 C15 C3 121.7(4) . . ?
C20 C15 C16 118.7(5) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(5) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.7(5) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.7(5) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(6) . . ?
C20 C19 H19 120.0 . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.4(5) . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C1 125.8(5) . . ?
C26 C21 C1 116.5(4) . . ?
C26 C21 C22 117.6(5) . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.1(5) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(5) . . ?
C24 C23 H23 119.9 . . ?
O1 C24 C23 116.3(4) . . ?
O1 C24 C25 123.9(5) . . ?
C23 C24 C25 119.7(5) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 C24 118.9(5) . . ?
C26 C25 H25 120.5 . . ?
C21 C26 H26 118.8 . . ?
C25 C26 C21 122.4(5) . . ?
C25 C26 H26 118.8 . . ?
O1 C27 H27A 109.5 . . ?
O1 C27 H27B 109.5 . . ?
O1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 B1 119.6(4) . . ?
C33 C28 C29 117.3(5) . . ?
C33 C28 B1 123.0(5) . . ?
C28 C29 H29 119.3 . . ?
C28 C29 C30 121.5(5) . . ?
C30 C29 H29 119.3 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.9(6) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.7(6) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.1(6) . . ?
C33 C32 H32 119.4 . . ?
C28 C33 C32 120.6(5) . . ?
C28 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C35 C34 C8 117.4(5) . . ?
C39 C34 C8 124.7(5) . . ?
C39 C34 C35 117.7(5) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.9(5) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.1(5) . . ?
C37 C36 H36 119.9 . . ?
O2 C37 C36 116.0(5) . . ?
C38 C37 O2 124.3(5) . . ?
C38 C37 C36 119.7(5) . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.2(5) . . ?
C39 C38 H38 119.9 . . ?
C34 C39 C38 121.3(5) . . ?
C34 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
O2 C40 H40A 109.5 . . ?
O2 C40 H40B 109.5 . . ?
O2 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
F1 B1 N2 110.4(4) . . ?
F1 B1 N3 111.6(4) . . ?
F1 B1 C28 113.7(4) . . ?
N2 B1 N3 103.3(4) . . ?
N2 B1 C28 110.4(4) . . ?
N3 B1 C28 106.8(4) . . ?

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 C24 C25 C26 178.5(5) . . . . ?
O2 C37 C38 C39 -179.8(5) . . . . ?
N1 C5 C6 C7 175.9(5) . . . . ?
N1 C5 C6 C9 -1.7(8) . . . . ?
N2 C1 C2 C3 0.9(6) . . . . ?
N2 C1 C21 C22 -29.9(8) . . . . ?
N2 C1 C21 C26 153.9(5) . . . . ?
N3 C5 C6 C7 0.1(6) . . . . ?
N3 C5 C6 C9 -177.5(5) . . . . ?
N3 C8 C34 C35 -154.3(5) . . . . ?
N3 C8 C34 C39 30.8(8) . . . . ?
C1 N2 C4 N1 170.7(5) . . . . ?
C1 N2 C4 C3 -2.0(5) . . . . ?
C1 N2 B1 F1 67.3(6) . . . . ?
C1 N2 B1 N3 -173.2(4) . . . . ?
C1 N2 B1 C28 -59.3(6) . . . . ?
C1 C2 C3 C4 -2.0(6) . . . . ?
C1 C2 C3 C15 -175.7(5) . . . . ?
C1 C21 C22 C23 -177.0(5) . . . . ?
C1 C21 C26 C25 177.5(5) . . . . ?
C2 C1 C21 C22 150.3(5) . . . . ?
C2 C1 C21 C26 -25.9(7) . . . . ?
C2 C3 C4 N1 -170.1(5) . . . . ?
C2 C3 C4 N2 2.5(6) . . . . ?
C2 C3 C15 C16 33.1(9) . . . . ?
C2 C3 C15 C20 -145.7(6) . . . . ?
C3 C15 C16 C17 178.1(5) . . . . ?
C3 C15 C20 C19 -179.6(6) . . . . ?
C4 N1 C5 N3 3.5(7) . . . . ?
C4 N1 C5 C6 -171.8(5) . . . . ?
C4 N2 C1 C2 0.7(5) . . . . ?
C4 N2 C1 C21 -179.1(5) . . . . ?
C4 N2 B1 F1 -112.3(5) . . . . ?
C4 N2 B1 N3 7.2(6) . . . . ?
C4 N2 B1 C28 121.1(5) . . . . ?
C4 C3 C15 C16 -139.6(5) . . . . ?
C4 C3 C15 C20 41.7(8) . . . . ?
C5 N1 C4 N2 3.7(8) . . . . ?
C5 N1 C4 C3 175.2(5) . . . . ?
C5 N3 C8 C7 0.5(5) . . . . ?
C5 N3 C8 C34 -179.7(5) . . . . ?
C5 N3 B1 F1 117.9(5) . . . . ?
C5 N3 B1 N2 -0.7(6) . . . . ?
C5 N3 B1 C28 -117.2(5) . . . . ?
C5 C6 C7 C8 0.2(6) . . . . ?
C5 C6 C9 C10 152.4(5) . . . . ?
C5 C6 C9 C14 -27.9(8) . . . . ?
C6 C7 C8 N3 -0.5(6) . . . . ?
C6 C7 C8 C34 179.7(5) . . . . ?
C6 C9 C10 C11 179.8(5) . . . . ?
C6 C9 C14 C13 179.9(5) . . . . ?
C7 C6 C9 C10 -24.7(8) . . . . ?
C7 C6 C9 C14 155.0(5) . . . . ?
C7 C8 C34 C35 25.5(7) . . . . ?
C7 C8 C34 C39 -149.4(5) . . . . ?
C8 N3 C5 N1 -176.3(4) . . . . ?
C8 N3 C5 C6 -0.4(5) . . . . ?
C8 N3 B1 F1 -72.4(6) . . . . ?
C8 N3 B1 N2 169.0(4) . . . . ?
C8 N3 B1 C28 52.5(6) . . . . ?
C8 C34 C35 C36 -178.3(5) . . . . ?
C8 C34 C39 C38 178.0(5) . . . . ?
C9 C6 C7 C8 177.8(5) . . . . ?
C9 C10 C11 C12 -0.1(9) . . . . ?
C10 C9 C14 C13 -0.4(8) . . . . ?
C10 C11 C12 C13 0.3(9) . . . . ?
C11 C12 C13 C14 -0.6(10) . . . . ?
C12 C13 C14 C9 0.7(9) . . . . ?
C14 C9 C10 C11 0.1(9) . . . . ?
C15 C3 C4 N1 4.0(8) . . . . ?
C15 C3 C4 N2 176.6(5) . . . . ?
C15 C16 C17 C18 2.6(10) . . . . ?
C16 C15 C20 C19 1.6(8) . . . . ?
C16 C17 C18 C19 -0.4(11) . . . . ?
C17 C18 C19 C20 -1.1(11) . . . . ?
C18 C19 C20 C15 0.5(10) . . . . ?
C20 C15 C16 C17 -3.2(9) . . . . ?
C21 C1 C2 C3 -179.3(5) . . . . ?
C21 C22 C23 C24 -0.1(8) . . . . ?
C22 C21 C26 C25 1.0(8) . . . . ?
C22 C23 C24 O1 -178.5(5) . . . . ?
C22 C23 C24 C25 1.1(8) . . . . ?
C23 C24 C25 C26 -1.0(8) . . . . ?
C24 C25 C26 C21 -0.1(8) . . . . ?
C26 C21 C22 C23 -0.9(8) . . . . ?
C27 O1 C24 C23 167.4(5) . . . . ?
C27 O1 C24 C25 -12.1(8) . . . . ?
C28 C29 C30 C31 1.0(8) . . . . ?
C29 C28 C33 C32 0.6(7) . . . . ?
C29 C28 B1 F1 179.2(4) . . . . ?
C29 C28 B1 N2 -56.0(6) . . . . ?
C29 C28 B1 N3 55.7(6) . . . . ?
C29 C30 C31 C32 -1.1(8) . . . . ?
C30 C31 C32 C33 1.0(9) . . . . ?
C31 C32 C33 C28 -0.8(8) . . . . ?
C33 C28 C29 C30 -0.7(7) . . . . ?
C33 C28 B1 F1 3.4(7) . . . . ?
C33 C28 B1 N2 128.1(5) . . . . ?
C33 C28 B1 N3 -120.2(5) . . . . ?
C34 C35 C36 C37 1.1(9) . . . . ?
C35 C34 C39 C38 3.1(8) . . . . ?
C35 C36 C37 O2 179.9(5) . . . . ?
C35 C36 C37 C38 0.8(9) . . . . ?
C36 C37 C38 C39 -0.8(9) . . . . ?
C37 C38 C39 C34 -1.3(8) . . . . ?
C39 C34 C35 C36 -3.0(8) . . . . ?
C40 O2 C37 C36 164.5(6) . . . . ?
C40 O2 C37 C38 -16.5(9) . . . . ?
B1 N2 C1 C2 -179.0(5) . . . . ?
B1 N2 C1 C21 1.2(8) . . . . ?
B1 N2 C4 N1 -9.6(7) . . . . ?
B1 N2 C4 C3 177.7(4) . . . . ?
B1 N3 C5 N1 -4.6(7) . . . . ?
B1 N3 C5 C6 171.4(4) . . . . ?
B1 N3 C8 C7 -170.7(5) . . . . ?
B1 N3 C8 C34 9.1(8) . . . . ?
B1 C28 C29 C30 -176.8(5) . . . . ?
B1 C28 C33 C32 176.5(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.120 0.000 0.000 255.0 67.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2021-12-25
_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 1.935
_oxdiff_exptl_absorpt_empirical_full_min 0.441
