# Supplementary Information (SI) for Journal of Materials Chemistry C.
# 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_fxy_auto
_database_code_depnum_ccdc_archive 'CCDC 2369031'
loop_
_audit_author_name
_audit_author_address
'xiayan '
;Taiyuan University of Technology
China
;
_audit_update_record             
;
2024-07-09 deposited with the CCDC.	2024-12-05 downloaded from the CCDC.
;
_audit_creation_date             2024-05-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H20 B F2 N O2'
_chemical_formula_sum            'C29 H20 B F2 N O2'
_chemical_formula_weight         463.27
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.9445(4)
_cell_length_b                   10.5005(5)
_cell_length_c                   14.2083(7)
_cell_angle_alpha                99.936(4)
_cell_angle_beta                 105.220(4)
_cell_angle_gamma                111.215(4)
_cell_volume                     1146.08(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6113
_cell_measurement_temperature    302.60(10)
_cell_measurement_theta_max      27.1910
_cell_measurement_theta_min      2.1670
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.790
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16917
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.790
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.961
_diffrn_reflns_theta_min         2.179
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      302.60(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.790
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -77.00 -52.00   1.00    1.19    --   -6.09 -57.00  90.00   25
  2  ω    -19.00   7.00   1.00    1.19    --   -6.09 -57.00  90.00   26
  3  ω    -16.00  37.00   1.00    1.19    --    4.06 -99.00  30.00   53
  4  ω     -1.00  24.00   1.00    1.19    --    4.06 -99.00 -60.00   25
  5  ω     -8.00  67.00   1.00    1.19    --    4.06  37.00  60.00   75
  6  ω    -11.00  77.00   1.00    1.19    --    4.06  57.00 150.00   88
  7  ω     -3.00  76.00   1.00    1.19    --    4.06  37.00 -60.00   79
  8  ω    -40.00   6.00   1.00    1.19    --   -6.09 103.00-164.00   46
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0406751000
_diffrn_orient_matrix_UB_12      0.0176179000
_diffrn_orient_matrix_UB_13      -0.0424980000
_diffrn_orient_matrix_UB_21      0.0368102000
_diffrn_orient_matrix_UB_22      0.0725107000
_diffrn_orient_matrix_UB_23      0.0300674000
_diffrn_orient_matrix_UB_31      0.0725435000
_diffrn_orient_matrix_UB_32      0.0138470000
_diffrn_orient_matrix_UB_33      -0.0150423000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3463
_reflns_number_total             5749
_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 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5749
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0530
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0655P)²+0.1499P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1512
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C25(H25), C26(H26),
  C27(H27), C28(H28), C29(H29)
;
_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 0.92621(17) 1.28126(17) 0.88281(13) 0.1212(6) Uani 1 1 d . . . . .
F2 F 0.7630(3) 1.34739(15) 0.77312(12) 0.1389(8) Uani 1 1 d . . . . .
O1 O 0.64980(18) 1.12476(13) 0.78913(10) 0.0729(4) Uani 1 1 d . . . . .
O2 O 0.72134(16) 1.33721(12) 0.92454(10) 0.0626(3) Uani 1 1 d . . . . .
N003 N 0.13149(17) 0.28541(14) 0.40574(10) 0.0501(3) Uani 1 1 d . . . . .
C1 C 0.06965(19) 0.24757(17) 0.29909(12) 0.0492(4) Uani 1 1 d . . . . .
C2 C 0.0313(2) 0.3272(2) 0.23576(13) 0.0567(4) Uani 1 1 d . . . . .
H2 H 0.047345 0.420465 0.262437 0.068 Uiso 1 1 calc R U . . .
C3 C -0.0315(2) 0.2623(2) 0.13157(14) 0.0667(5) Uani 1 1 d . . . . .
H3 H -0.057583 0.313055 0.087195 0.080 Uiso 1 1 calc R U . . .
C4 C -0.0564(2) 0.1224(2) 0.09178(15) 0.0718(6) Uani 1 1 d . . . . .
H4 H -0.099871 0.081126 0.021335 0.086 Uiso 1 1 calc R U . . .
C5 C -0.0181(2) 0.0443(2) 0.15464(15) 0.0656(5) Uani 1 1 d . . . . .
H5 H -0.034792 -0.048943 0.127235 0.079 Uiso 1 1 calc R U . . .
C6 C 0.0461(2) 0.10666(18) 0.25998(13) 0.0533(4) Uani 1 1 d . . . . .
C7 C 0.1016(2) 0.05815(18) 0.34635(14) 0.0534(4) Uani 1 1 d . . . . .
C8 C 0.1190(3) -0.0666(2) 0.35616(18) 0.0683(5) Uani 1 1 d . . . . .
H8 H 0.085112 -0.142485 0.298630 0.082 Uiso 1 1 calc R U . . .
C9 C 0.1867(3) -0.0750(2) 0.4519(2) 0.0780(6) Uani 1 1 d . . . . .
H9 H 0.200086 -0.157033 0.459089 0.094 Uiso 1 1 calc R U . . .
C10 C 0.2358(3) 0.0365(2) 0.53818(19) 0.0743(6) Uani 1 1 d . . . . .
H10 H 0.280184 0.027227 0.602244 0.089 Uiso 1 1 calc R U . . .
C11 C 0.2205(2) 0.1608(2) 0.53162(15) 0.0615(5) Uani 1 1 d . . . . .
H11 H 0.254124 0.235504 0.589861 0.074 Uiso 1 1 calc R U . . .
C12 C 0.1531(2) 0.17032(17) 0.43475(13) 0.0505(4) Uani 1 1 d . . . . .
C13 C 0.20455(19) 0.42692(16) 0.47246(12) 0.0467(4) Uani 1 1 d . . . . .
C14 C 0.3187(2) 0.53861(18) 0.45171(13) 0.0549(4) Uani 1 1 d . . . . .
H14 H 0.344159 0.521801 0.392692 0.066 Uiso 1 1 calc R U . . .
C15 C 0.3944(2) 0.67471(18) 0.51861(14) 0.0567(4) Uani 1 1 d . . . . .
H15 H 0.470334 0.749224 0.503801 0.068 Uiso 1 1 calc R U . . .
C16 C 0.3597(2) 0.70307(17) 0.60789(13) 0.0489(4) Uani 1 1 d . . . . .
C17 C 0.2427(2) 0.59005(18) 0.62705(13) 0.0525(4) Uani 1 1 d . . . . .
H17 H 0.216683 0.606683 0.685913 0.063 Uiso 1 1 calc R U . . .
C18 C 0.1649(2) 0.45396(17) 0.55990(13) 0.0522(4) Uani 1 1 d . . . . .
H18 H 0.085556 0.379887 0.573122 0.063 Uiso 1 1 calc R U . . .
C19 C 0.4501(2) 0.84864(18) 0.67664(13) 0.0539(4) Uani 1 1 d . . . . .
H19 H 0.536860 0.911351 0.660473 0.065 Uiso 1 1 calc R U . . .
C20 C 0.4250(2) 0.90407(18) 0.75970(13) 0.0554(4) Uani 1 1 d . . . . .
H20 H 0.340536 0.846441 0.780089 0.066 Uiso 1 1 calc R U . . .
C21 C 0.5280(2) 1.05325(18) 0.81848(13) 0.0517(4) Uani 1 1 d . . . . .
C22 C 0.4996(2) 1.11866(19) 0.90044(14) 0.0604(5) Uani 1 1 d . . . . .
H22 H 0.413448 1.065412 0.921615 0.072 Uiso 1 1 calc R U . . .
C23 C 0.5981(2) 1.26297(17) 0.95162(12) 0.0499(4) Uani 1 1 d . . . . .
C24 C 0.5724(2) 1.34312(18) 1.03663(13) 0.0527(4) Uani 1 1 d . . . . .
C25 C 0.6848(2) 1.4867(2) 1.08522(14) 0.0624(5) Uani 1 1 d . . . . .
H25 H 0.777829 1.529726 1.065794 0.075 Uiso 1 1 calc R U . . .
C26 C 0.6577(3) 1.5650(2) 1.16223(15) 0.0732(6) Uani 1 1 d . . . . .
H26 H 0.733045 1.660796 1.194619 0.088 Uiso 1 1 calc R U . . .
C27 C 0.5210(3) 1.5028(3) 1.19140(15) 0.0760(6) Uani 1 1 d . . . . .
H27 H 0.502509 1.556838 1.242492 0.091 Uiso 1 1 calc R U . . .
C28 C 0.4113(3) 1.3609(3) 1.14527(16) 0.0769(6) Uani 1 1 d . . . . .
H28 H 0.319582 1.318505 1.165968 0.092 Uiso 1 1 calc R U . . .
C29 C 0.4363(2) 1.2806(2) 1.06835(14) 0.0662(5) Uani 1 1 d . . . . .
H29 H 0.361747 1.184277 1.037615 0.079 Uiso 1 1 calc R U . . .
B1 B 0.7663(3) 1.2745(2) 0.84039(18) 0.0654(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 B1 1.369(3) . ?
F2 B1 1.325(3) . ?
O1 C21 1.296(2) . ?
O1 B1 1.452(2) . ?
O2 C23 1.2939(19) . ?
O2 B1 1.482(2) . ?
N003 C1 1.398(2) . ?
N003 C12 1.403(2) . ?
N003 C13 1.421(2) . ?
C1 C2 1.390(2) . ?
C1 C6 1.404(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.382(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.392(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.372(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.392(3) . ?
C6 C7 1.446(3) . ?
C7 C8 1.400(3) . ?
C7 C12 1.403(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.368(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.385(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.376(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.387(3) . ?
C13 C14 1.384(2) . ?
C13 C18 1.390(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.377(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.392(2) . ?
C16 C17 1.393(2) . ?
C16 C19 1.456(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.378(2) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.334(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.449(2) . ?
C21 C22 1.378(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.385(2) . ?
C23 C24 1.469(2) . ?
C24 C25 1.393(2) . ?
C24 C29 1.388(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.380(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.370(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.371(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.379(3) . ?
C29 H29 0.9300 . ?

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
C21 O1 B1 123.32(14) . . ?
C23 O2 B1 122.91(14) . . ?
C1 N003 C12 108.33(13) . . ?
C1 N003 C13 125.24(14) . . ?
C12 N003 C13 124.32(14) . . ?
N003 C1 C6 108.74(15) . . ?
C2 C1 N003 129.24(15) . . ?
C2 C1 C6 122.01(16) . . ?
C1 C2 H2 121.3 . . ?
C3 C2 C1 117.33(18) . . ?
C3 C2 H2 121.3 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.3(2) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.18(18) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 119.05(18) . . ?
C6 C5 H5 120.5 . . ?
C1 C6 C7 107.16(14) . . ?
C5 C6 C1 119.17(18) . . ?
C5 C6 C7 133.67(17) . . ?
C8 C7 C6 133.80(18) . . ?
C8 C7 C12 119.14(18) . . ?
C12 C7 C6 106.98(15) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 C7 118.8(2) . . ?
C9 C8 H8 120.6 . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.1(2) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.7(2) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 H11 121.3 . . ?
C10 C11 C12 117.37(19) . . ?
C12 C11 H11 121.3 . . ?
N003 C12 C7 108.75(15) . . ?
C11 C12 N003 129.38(16) . . ?
C11 C12 C7 121.80(17) . . ?
C14 C13 N003 120.03(14) . . ?
C14 C13 C18 119.48(15) . . ?
C18 C13 N003 120.47(14) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 119.90(15) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.40(15) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C17 118.09(15) . . ?
C15 C16 C19 118.09(15) . . ?
C17 C16 C19 123.81(15) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.82(15) . . ?
C18 C17 H17 119.6 . . ?
C13 C18 H18 119.9 . . ?
C17 C18 C13 120.27(15) . . ?
C17 C18 H18 119.9 . . ?
C16 C19 H19 115.7 . . ?
C20 C19 C16 128.66(17) . . ?
C20 C19 H19 115.7 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.62(16) . . ?
C21 C20 H20 119.7 . . ?
O1 C21 C20 116.25(15) . . ?
O1 C21 C22 120.67(15) . . ?
C22 C21 C20 123.08(16) . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.63(16) . . ?
C23 C22 H22 119.7 . . ?
O2 C23 C22 120.19(15) . . ?
O2 C23 C24 115.32(15) . . ?
C22 C23 C24 124.48(16) . . ?
C25 C24 C23 119.24(16) . . ?
C29 C24 C23 121.76(16) . . ?
C29 C24 C25 118.98(16) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.87(19) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.6(2) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.00(19) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.3(2) . . ?
C29 C28 H28 119.8 . . ?
C24 C29 H29 119.9 . . ?
C28 C29 C24 120.21(19) . . ?
C28 C29 H29 119.9 . . ?
F1 B1 O1 107.28(19) . . ?
F1 B1 O2 107.40(18) . . ?
F2 B1 F1 111.47(19) . . ?
F2 B1 O1 109.28(19) . . ?
F2 B1 O2 109.28(18) . . ?
O1 B1 O2 112.12(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
O1 C21 C22 C23 1.5(3) . . . . ?
O2 C23 C24 C25 -3.9(3) . . . . ?
O2 C23 C24 C29 174.52(17) . . . . ?
N003 C1 C2 C3 -178.90(16) . . . . ?
N003 C1 C6 C5 178.84(14) . . . . ?
N003 C1 C6 C7 -2.05(17) . . . . ?
N003 C13 C14 C15 -177.45(15) . . . . ?
N003 C13 C18 C17 176.69(15) . . . . ?
C1 N003 C12 C7 -1.22(17) . . . . ?
C1 N003 C12 C11 175.80(16) . . . . ?
C1 N003 C13 C14 -42.7(2) . . . . ?
C1 N003 C13 C18 138.62(17) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C1 C6 C7 C8 -175.29(18) . . . . ?
C1 C6 C7 C12 1.29(17) . . . . ?
C2 C1 C6 C5 -0.2(2) . . . . ?
C2 C1 C6 C7 178.88(14) . . . . ?
C2 C3 C4 C5 -0.6(3) . . . . ?
C3 C4 C5 C6 0.3(3) . . . . ?
C4 C5 C6 C1 0.1(3) . . . . ?
C4 C5 C6 C7 -178.72(17) . . . . ?
C5 C6 C7 C8 3.6(3) . . . . ?
C5 C6 C7 C12 -179.78(18) . . . . ?
C6 C1 C2 C3 0.0(2) . . . . ?
C6 C7 C8 C9 175.93(18) . . . . ?
C6 C7 C12 N003 -0.05(17) . . . . ?
C6 C7 C12 C11 -177.33(15) . . . . ?
C7 C8 C9 C10 0.8(3) . . . . ?
C8 C7 C12 N003 177.12(14) . . . . ?
C8 C7 C12 C11 -0.2(2) . . . . ?
C8 C9 C10 C11 -0.8(3) . . . . ?
C9 C10 C11 C12 0.3(3) . . . . ?
C10 C11 C12 N003 -176.47(17) . . . . ?
C10 C11 C12 C7 0.2(3) . . . . ?
C12 N003 C1 C2 -178.97(16) . . . . ?
C12 N003 C1 C6 2.04(17) . . . . ?
C12 N003 C13 C14 118.85(18) . . . . ?
C12 N003 C13 C18 -59.9(2) . . . . ?
C12 C7 C8 C9 -0.3(3) . . . . ?
C13 N003 C1 C2 -15.0(3) . . . . ?
C13 N003 C1 C6 166.02(14) . . . . ?
C13 N003 C12 C7 -165.38(14) . . . . ?
C13 N003 C12 C11 11.6(3) . . . . ?
C13 C14 C15 C16 0.4(3) . . . . ?
C14 C13 C18 C17 -2.0(3) . . . . ?
C14 C15 C16 C17 -1.4(3) . . . . ?
C14 C15 C16 C19 177.62(16) . . . . ?
C15 C16 C17 C18 0.6(3) . . . . ?
C15 C16 C19 C20 172.06(18) . . . . ?
C16 C17 C18 C13 1.1(3) . . . . ?
C16 C19 C20 C21 -179.50(16) . . . . ?
C17 C16 C19 C20 -9.0(3) . . . . ?
C18 C13 C14 C15 1.3(3) . . . . ?
C19 C16 C17 C18 -178.32(16) . . . . ?
C19 C20 C21 O1 -4.0(3) . . . . ?
C19 C20 C21 C22 175.19(18) . . . . ?
C20 C21 C22 C23 -177.64(17) . . . . ?
C21 O1 B1 F1 113.6(2) . . . . ?
C21 O1 B1 F2 -125.4(2) . . . . ?
C21 O1 B1 O2 -4.1(3) . . . . ?
C21 C22 C23 O2 -1.9(3) . . . . ?
C21 C22 C23 C24 177.14(17) . . . . ?
C22 C23 C24 C25 177.09(18) . . . . ?
C22 C23 C24 C29 -4.5(3) . . . . ?
C23 O2 B1 F1 -113.87(19) . . . . ?
C23 O2 B1 F2 125.1(2) . . . . ?
C23 O2 B1 O1 3.7(3) . . . . ?
C23 C24 C25 C26 177.18(18) . . . . ?
C23 C24 C29 C28 -176.94(18) . . . . ?
C24 C25 C26 C27 -0.1(3) . . . . ?
C25 C24 C29 C28 1.4(3) . . . . ?
C25 C26 C27 C28 1.2(3) . . . . ?
C26 C27 C28 C29 -1.0(3) . . . . ?
C27 C28 C29 C24 -0.3(3) . . . . ?
C29 C24 C25 C26 -1.2(3) . . . . ?
B1 O1 C21 C20 -179.07(19) . . . . ?
B1 O1 C21 C22 1.7(3) . . . . ?
B1 O2 C23 C22 -1.0(3) . . . . ?
B1 O2 C23 C24 179.92(18) . . . . ?

_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 1.135
_oxdiff_exptl_absorpt_empirical_full_min 0.854
