# 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_exp_3c
_database_code_depnum_ccdc_archive 'CCDC 2329220'
loop_
_audit_author_name
_audit_author_address
'jin chao'
;buct
China
;
_audit_update_record             
;
2024-09-11 deposited with the CCDC.	2024-10-17 downloaded from the CCDC.
;
_audit_creation_date             2022-10-21
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C H2 Cl2, C34 H27 B2 F4 N3 O4'
_chemical_formula_sum            'C35 H29 B2 Cl2 F4 N3 O4'
_chemical_formula_weight         724.13
_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'
Cl Cl 0.1484 0.1585 '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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   11.4676(7)
_cell_length_b                   12.1893(8)
_cell_length_c                   13.0225(8)
_cell_angle_alpha                102.544(5)
_cell_angle_beta                 105.810(5)
_cell_angle_gamma                104.715(5)
_cell_volume                     1611.79(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3499
_cell_measurement_temperature    115(4)
_cell_measurement_theta_max      27.4530
_cell_measurement_theta_min      3.3330
_exptl_absorpt_coefficient_mu    0.271
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.21
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12424
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.08
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      115(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9981
_diffrn_measured_fraction_theta_max 0.8126
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -51.00   23.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852  -57.0000  -90.0000 74

#__ type_ start__ end____ width___ exp.time_
  2 omega    4.00   50.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852  -99.0000  -30.0000 46

#__ type_ start__ end____ width___ exp.time_
  3 omega   -3.00   55.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852  -99.0000   60.0000 58

#__ type_ start__ end____ width___ exp.time_
  4 omega  -11.00   55.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852   77.0000 -180.0000 66

#__ type_ start__ end____ width___ exp.time_
  5 omega  -28.00   21.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852  -57.0000  120.0000 49

#__ type_ start__ end____ width___ exp.time_
  6 omega  -40.00   45.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852  -19.0000  150.0000 85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0492795000
_diffrn_orient_matrix_UB_12      -0.0457281000
_diffrn_orient_matrix_UB_13      -0.0464041000
_diffrn_orient_matrix_UB_21      0.0076214000
_diffrn_orient_matrix_UB_22      -0.0423595000
_diffrn_orient_matrix_UB_23      0.0287378000
_diffrn_orient_matrix_UB_31      -0.0464967000
_diffrn_orient_matrix_UB_32      0.0106078000
_diffrn_orient_matrix_UB_33      0.0236531000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4759
_reflns_number_total             6201
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.07
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         1.107
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         6201
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0584
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0480P)²+1.7457P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1419
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.60202(9) 0.09990(9) 0.12674(8) 0.0531(3) Uani 1 1 d . . .
Cl2 Cl 0.75131(16) 0.34334(10) 0.25932(10) 0.0945(5) Uani 1 1 d . . .
C35 C 0.7538(3) 0.2000(3) 0.2155(3) 0.0365(7) Uani 1 1 d . . .
H35A H 0.7828 0.1744 0.2806 0.044 Uiso 1 1 calc R . .
H35B H 0.8145 0.1994 0.1763 0.044 Uiso 1 1 calc R . .
F3 F 0.44740(15) 0.50847(14) 0.21097(13) 0.0274(4) Uani 1 1 d . . .
F1 F 0.30898(15) 0.88414(14) 0.59480(12) 0.0259(4) Uani 1 1 d . . .
F4 F 0.26830(15) 0.49269(13) 0.07117(12) 0.0267(4) Uani 1 1 d . . .
F2 F 0.11890(15) 0.86003(14) 0.46547(14) 0.0299(4) Uani 1 1 d . . .
O4 O 0.58179(18) 0.80122(16) 0.08680(15) 0.0236(4) Uani 1 1 d . . .
O2 O 0.45925(18) 0.63803(16) 0.10416(15) 0.0244(4) Uani 1 1 d . . .
O1 O 0.29754(19) 1.01654(16) 0.49296(16) 0.0276(5) Uani 1 1 d . . .
O3 O 0.39253(18) 1.16952(16) 0.45193(15) 0.0253(4) Uani 1 1 d . . .
N3 N 0.0008(2) -0.07063(19) 0.22583(18) 0.0208(5) Uani 1 1 d . . .
N2 N 0.3456(2) 0.65758(19) 0.24328(17) 0.0182(5) Uani 1 1 d . . .
N1 N 0.2834(2) 0.80808(19) 0.39979(17) 0.0184(5) Uani 1 1 d . . .
C13 C 0.0989(2) 0.3033(2) 0.3075(2) 0.0203(6) Uani 1 1 d . . .
C8 C 0.2383(2) 0.6842(2) 0.3798(2) 0.0186(5) Uani 1 1 d . . .
C4 C 0.3946(2) 0.7764(2) 0.2660(2) 0.0181(5) Uani 1 1 d . . .
C12 C 0.2185(2) 0.4860(2) 0.2769(2) 0.0203(6) Uani 1 1 d . . .
H12 H 0.2356 0.4366 0.2218 0.024 Uiso 1 1 calc R . .
C9 C 0.1658(3) 0.6327(2) 0.4390(2) 0.0239(6) Uani 1 1 d . . .
H9 H 0.1468 0.6814 0.4932 0.029 Uiso 1 1 calc R . .
C1 C 0.3621(3) 1.0532(2) 0.4323(2) 0.0211(6) Uani 1 1 d . . .
C2 C 0.3940(3) 0.9775(2) 0.3585(2) 0.0203(6) Uani 1 1 d . . .
H2 H 0.4418 1.0079 0.3176 0.024 Uiso 1 1 calc R . .
C15 C 0.0276(3) 0.1091(2) 0.1706(2) 0.0227(6) Uani 1 1 d . . .
H15 H 0.0029 0.0627 0.0964 0.027 Uiso 1 1 calc R . .
C6 C 0.5067(2) 0.7524(2) 0.1357(2) 0.0207(6) Uani 1 1 d . . .
C25 C 0.0052(2) -0.2556(2) 0.1475(2) 0.0206(6) Uani 1 1 d . . .
C17 C 0.0582(2) 0.1240(2) 0.3639(2) 0.0220(6) Uani 1 1 d . . .
H17 H 0.0564 0.0882 0.4199 0.026 Uiso 1 1 calc R . .
C7 C 0.2663(2) 0.6085(2) 0.2988(2) 0.0180(5) Uani 1 1 d . . .
C33 C 0.6108(3) 0.7218(3) 0.0020(2) 0.0270(6) Uani 1 1 d . . .
H33A H 0.5327 0.6721 -0.0600 0.032 Uiso 1 1 calc R . .
H33B H 0.6517 0.6708 0.0346 0.032 Uiso 1 1 calc R . .
C14 C 0.0641(2) 0.2312(2) 0.1971(2) 0.0216(6) Uani 1 1 d . . .
H14 H 0.0656 0.2665 0.1407 0.026 Uiso 1 1 calc R . .
C18 C 0.0914(2) 0.2468(2) 0.3894(2) 0.0216(6) Uani 1 1 d . . .
H18 H 0.1089 0.2925 0.4625 0.026 Uiso 1 1 calc R . .
C3 C 0.3554(2) 0.8551(2) 0.3443(2) 0.0177(5) Uani 1 1 d . . .
C19 C -0.0840(3) -0.1526(2) 0.2549(2) 0.0209(6) Uani 1 1 d . . .
C5 C 0.4788(3) 0.8259(2) 0.2165(2) 0.0207(6) Uani 1 1 d . . .
H5 H 0.5166 0.9083 0.2373 0.025 Uiso 1 1 calc R . .
C16 C 0.0276(2) 0.0544(2) 0.2542(2) 0.0206(6) Uani 1 1 d . . .
C11 C 0.1462(2) 0.4351(2) 0.3346(2) 0.0204(6) Uani 1 1 d . . .
C29 C 0.1490(3) -0.0907(3) 0.1156(2) 0.0244(6) Uani 1 1 d . . .
H29 H 0.1833 -0.0096 0.1258 0.029 Uiso 1 1 calc R . .
C10 C 0.1227(3) 0.5117(2) 0.4179(2) 0.0254(6) Uani 1 1 d . . .
H10 H 0.0771 0.4796 0.4595 0.030 Uiso 1 1 calc R . .
C31 C 0.4462(3) 1.2239(2) 0.3785(2) 0.0286(6) Uani 1 1 d . . .
H31A H 0.3866 1.1902 0.3018 0.034 Uiso 1 1 calc R . .
H31B H 0.5263 1.2100 0.3808 0.034 Uiso 1 1 calc R . .
C26 C 0.0473(3) -0.3365(3) 0.0862(2) 0.0261(6) Uani 1 1 d . . .
H26 H 0.0144 -0.4175 0.0764 0.031 Uiso 1 1 calc R . .
C22 C -0.2381(3) -0.3473(3) 0.2868(2) 0.0290(7) Uani 1 1 d . . .
H22 H -0.2905 -0.4120 0.2983 0.035 Uiso 1 1 calc R . .
C21 C -0.2377(3) -0.2329(3) 0.3330(2) 0.0265(6) Uani 1 1 d . . .
H21 H -0.2897 -0.2227 0.3755 0.032 Uiso 1 1 calc R . .
C28 C 0.1891(3) -0.1731(3) 0.0557(2) 0.0267(6) Uani 1 1 d . . .
H28 H 0.2512 -0.1467 0.0250 0.032 Uiso 1 1 calc R . .
C34 C 0.7001(3) 0.8019(3) -0.0374(2) 0.0311(7) Uani 1 1 d . . .
H34A H 0.6596 0.8540 -0.0665 0.047 Uiso 1 1 calc R . .
H34B H 0.7196 0.7543 -0.0952 0.047 Uiso 1 1 calc R . .
H34C H 0.7781 0.8485 0.0244 0.047 Uiso 1 1 calc R . .
C24 C -0.0836(3) -0.2680(2) 0.2073(2) 0.0220(6) Uani 1 1 d . . .
B1 B 0.2489(3) 0.8922(3) 0.4903(3) 0.0215(6) Uani 1 1 d . . .
C32 C 0.4688(3) 1.3551(2) 0.4204(3) 0.0322(7) Uani 1 1 d . . .
H32A H 0.3891 1.3674 0.4194 0.048 Uiso 1 1 calc R . .
H32B H 0.5024 1.3941 0.3730 0.048 Uiso 1 1 calc R . .
H32C H 0.5293 1.3876 0.4958 0.048 Uiso 1 1 calc R . .
C27 C 0.1385(3) -0.2945(3) 0.0402(2) 0.0292(7) Uani 1 1 d . . .
H27 H 0.1662 -0.3479 -0.0015 0.035 Uiso 1 1 calc R . .
B2 B 0.3794(3) 0.5693(3) 0.1563(3) 0.0214(6) Uani 1 1 d . . .
C20 C -0.1623(3) -0.1337(2) 0.3176(2) 0.0233(6) Uani 1 1 d . . .
H20 H -0.1637 -0.0577 0.3477 0.028 Uiso 1 1 calc R . .
C30 C 0.0556(3) -0.1336(2) 0.1599(2) 0.0213(6) Uani 1 1 d . . .
C23 C -0.1615(3) -0.3657(2) 0.2241(2) 0.0266(6) Uani 1 1 d . . .
H23 H -0.1617 -0.4422 0.1935 0.032 Uiso 1 1 calc R . .


_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
Cl1 C35 1.751(3) . ?
Cl2 C35 1.726(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
F3 B2 1.373(3) . ?
F1 B1 1.385(3) . ?
F4 B2 1.378(3) . ?
F2 B1 1.367(3) . ?
O4 C6 1.306(3) . ?
O4 C33 1.472(3) . ?
O2 C6 1.285(3) . ?
O2 B2 1.483(3) . ?
O1 C1 1.294(3) . ?
O1 B1 1.465(4) . ?
O3 C1 1.319(3) . ?
O3 C31 1.456(3) . ?
N3 C19 1.399(3) . ?
N3 C16 1.418(3) . ?
N3 C30 1.405(3) . ?
N2 C4 1.346(3) . ?
N2 C7 1.406(3) . ?
N2 B2 1.585(3) . ?
N1 C8 1.405(3) . ?
N1 C3 1.341(3) . ?
N1 B1 1.591(3) . ?
C13 C14 1.400(4) . ?
C13 C18 1.400(4) . ?
C13 C11 1.485(4) . ?
C8 C9 1.404(4) . ?
C8 C7 1.408(3) . ?
C4 C3 1.486(3) . ?
C4 C5 1.387(4) . ?
C12 H12 0.9300 . ?
C12 C7 1.387(4) . ?
C12 C11 1.385(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.369(4) . ?
C1 C2 1.374(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.398(4) . ?
C15 H15 0.9300 . ?
C15 C14 1.375(4) . ?
C15 C16 1.394(4) . ?
C6 C5 1.390(3) . ?
C25 C26 1.397(4) . ?
C25 C24 1.439(4) . ?
C25 C30 1.407(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.386(4) . ?
C17 C16 1.390(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.503(4) . ?
C14 H14 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.410(4) . ?
C19 C20 1.396(4) . ?
C5 H5 0.9300 . ?
C11 C10 1.402(4) . ?
C29 H29 0.9300 . ?
C29 C28 1.385(4) . ?
C29 C30 1.392(4) . ?
C10 H10 0.9300 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.501(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.386(4) . ?
C22 H22 0.9300 . ?
C22 C21 1.393(4) . ?
C22 C23 1.378(4) . ?
C21 H21 0.9300 . ?
C21 C20 1.386(4) . ?
C28 H28 0.9300 . ?
C28 C27 1.391(4) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C24 C23 1.394(4) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C27 H27 0.9300 . ?
C20 H20 0.9300 . ?
C23 H23 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
Cl1 C35 H35A 109.2 . . ?
Cl1 C35 H35B 109.2 . . ?
Cl2 C35 Cl1 111.91(19) . . ?
Cl2 C35 H35A 109.2 . . ?
Cl2 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C6 O4 C33 118.0(2) . . ?
C6 O2 B2 124.4(2) . . ?
C1 O1 B1 124.8(2) . . ?
C1 O3 C31 119.2(2) . . ?
C19 N3 C16 127.5(2) . . ?
C19 N3 C30 108.2(2) . . ?
C30 N3 C16 124.3(2) . . ?
C4 N2 C7 120.9(2) . . ?
C4 N2 B2 120.9(2) . . ?
C7 N2 B2 118.2(2) . . ?
C8 N1 B1 119.0(2) . . ?
C3 N1 C8 120.7(2) . . ?
C3 N1 B1 120.3(2) . . ?
C14 C13 C18 117.7(2) . . ?
C14 C13 C11 119.8(2) . . ?
C18 C13 C11 122.5(2) . . ?
N1 C8 C7 119.7(2) . . ?
C9 C8 N1 121.9(2) . . ?
C9 C8 C7 118.4(2) . . ?
N2 C4 C3 118.8(2) . . ?
N2 C4 C5 121.3(2) . . ?
C5 C4 C3 119.8(2) . . ?
C7 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C11 C12 C7 122.0(2) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.8(2) . . ?
C10 C9 H9 119.6 . . ?
O1 C1 O3 111.5(2) . . ?
O1 C1 C2 122.5(2) . . ?
O3 C1 C2 125.9(2) . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.7(2) . . ?
C3 C2 H2 119.6 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(2) . . ?
C16 C15 H15 119.8 . . ?
O4 C6 C5 118.8(2) . . ?
O2 C6 O4 118.0(2) . . ?
O2 C6 C5 123.2(2) . . ?
C26 C25 C24 133.5(3) . . ?
C26 C25 C30 119.1(2) . . ?
C30 C25 C24 107.4(2) . . ?
C18 C17 H17 120.1 . . ?
C18 C17 C16 119.8(2) . . ?
C16 C17 H17 120.1 . . ?
N2 C7 C8 119.8(2) . . ?
C12 C7 N2 120.6(2) . . ?
C12 C7 C8 119.6(2) . . ?
O4 C33 H33A 110.5 . . ?
O4 C33 H33B 110.5 . . ?
O4 C33 C34 106.1(2) . . ?
H33A C33 H33B 108.7 . . ?
C34 C33 H33A 110.5 . . ?
C34 C33 H33B 110.5 . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.1(2) . . ?
C15 C14 H14 119.4 . . ?
C13 C18 H18 119.3 . . ?
C17 C18 C13 121.3(2) . . ?
C17 C18 H18 119.3 . . ?
N1 C3 C4 119.8(2) . . ?
N1 C3 C2 121.0(2) . . ?
C2 C3 C4 119.2(2) . . ?
N3 C19 C24 108.8(2) . . ?
C20 C19 N3 129.7(2) . . ?
C20 C19 C24 121.5(2) . . ?
C4 C5 C6 119.9(2) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C15 C16 N3 119.1(2) . . ?
C17 C16 N3 121.5(2) . . ?
C17 C16 C15 119.4(2) . . ?
C12 C11 C13 119.2(2) . . ?
C12 C11 C10 117.8(2) . . ?
C10 C11 C13 122.9(2) . . ?
C28 C29 H29 121.2 . . ?
C28 C29 C30 117.6(3) . . ?
C30 C29 H29 121.2 . . ?
C9 C10 C11 121.3(2) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
O3 C31 H31A 110.4 . . ?
O3 C31 H31B 110.4 . . ?
O3 C31 C32 106.9(2) . . ?
H31A C31 H31B 108.6 . . ?
C32 C31 H31A 110.4 . . ?
C32 C31 H31B 110.4 . . ?
C25 C26 H26 120.4 . . ?
C27 C26 C25 119.2(3) . . ?
C27 C26 H26 120.4 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C23 C22 C21 120.6(3) . . ?
C22 C21 H21 119.0 . . ?
C20 C21 C22 122.0(3) . . ?
C20 C21 H21 119.0 . . ?
C29 C28 H28 119.2 . . ?
C29 C28 C27 121.6(3) . . ?
C27 C28 H28 119.2 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C19 C24 C25 107.0(2) . . ?
C23 C24 C25 133.3(2) . . ?
C23 C24 C19 119.7(2) . . ?
F1 B1 O1 108.1(2) . . ?
F1 B1 N1 108.2(2) . . ?
F2 B1 F1 110.8(2) . . ?
F2 B1 O1 108.5(2) . . ?
F2 B1 N1 110.8(2) . . ?
O1 B1 N1 110.4(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C26 C27 C28 120.6(3) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
F3 B2 F4 111.6(2) . . ?
F3 B2 O2 108.8(2) . . ?
F3 B2 N2 109.6(2) . . ?
F4 B2 O2 107.2(2) . . ?
F4 B2 N2 110.0(2) . . ?
O2 B2 N2 109.7(2) . . ?
C19 C20 H20 121.4 . . ?
C21 C20 C19 117.1(2) . . ?
C21 C20 H20 121.4 . . ?
N3 C30 C25 108.6(2) . . ?
C29 C30 N3 129.5(2) . . ?
C29 C30 C25 121.9(2) . . ?
C22 C23 C24 119.0(3) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?

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
O4 C6 C5 C4 177.0(2) . . . . ?
O2 C6 C5 C4 -0.9(4) . . . . ?
O1 C1 C2 C3 1.1(4) . . . . ?
O3 C1 C2 C3 -179.6(2) . . . . ?
N3 C19 C24 C25 0.3(3) . . . . ?
N3 C19 C24 C23 -179.7(2) . . . . ?
N3 C19 C20 C21 179.8(3) . . . . ?
N2 C4 C3 N1 7.0(4) . . . . ?
N2 C4 C3 C2 -172.8(2) . . . . ?
N2 C4 C5 C6 4.7(4) . . . . ?
N1 C8 C9 C10 179.9(3) . . . . ?
N1 C8 C7 N2 3.9(4) . . . . ?
N1 C8 C7 C12 -178.2(2) . . . . ?
C13 C11 C10 C9 -178.7(3) . . . . ?
C8 N1 C3 C4 -3.7(3) . . . . ?
C8 N1 C3 C2 176.0(2) . . . . ?
C8 N1 B1 F1 65.7(3) . . . . ?
C8 N1 B1 F2 -56.1(3) . . . . ?
C8 N1 B1 O1 -176.3(2) . . . . ?
C8 C9 C10 C11 -1.9(4) . . . . ?
C4 N2 C7 C8 -0.5(4) . . . . ?
C4 N2 C7 C12 -178.5(2) . . . . ?
C4 N2 B2 F3 115.2(3) . . . . ?
C4 N2 B2 F4 -121.8(2) . . . . ?
C4 N2 B2 O2 -4.2(3) . . . . ?
C12 C11 C10 C9 2.3(4) . . . . ?
C9 C8 C7 N2 -175.9(2) . . . . ?
C9 C8 C7 C12 2.1(4) . . . . ?
C1 O1 B1 F1 116.6(3) . . . . ?
C1 O1 B1 F2 -123.1(3) . . . . ?
C1 O1 B1 N1 -1.6(4) . . . . ?
C1 O3 C31 C32 179.2(2) . . . . ?
C1 C2 C3 N1 1.9(4) . . . . ?
C1 C2 C3 C4 -178.4(2) . . . . ?
C6 O4 C33 C34 -178.9(2) . . . . ?
C6 O2 B2 F3 -111.7(3) . . . . ?
C6 O2 B2 F4 127.4(3) . . . . ?
C6 O2 B2 N2 8.1(3) . . . . ?
C25 C26 C27 C28 0.7(4) . . . . ?
C25 C24 C23 C22 -179.7(3) . . . . ?
C7 N2 C4 C3 -4.7(3) . . . . ?
C7 N2 C4 C5 176.3(2) . . . . ?
C7 N2 B2 F3 -62.8(3) . . . . ?
C7 N2 B2 F4 60.2(3) . . . . ?
C7 N2 B2 O2 177.8(2) . . . . ?
C7 C8 C9 C10 -0.4(4) . . . . ?
C7 C12 C11 C13 -179.5(2) . . . . ?
C7 C12 C11 C10 -0.5(4) . . . . ?
C33 O4 C6 O2 -2.3(3) . . . . ?
C33 O4 C6 C5 179.6(2) . . . . ?
C14 C13 C18 C17 3.9(4) . . . . ?
C14 C13 C11 C12 -34.2(4) . . . . ?
C14 C13 C11 C10 146.8(3) . . . . ?
C14 C15 C16 N3 -174.4(2) . . . . ?
C14 C15 C16 C17 3.4(4) . . . . ?
C18 C13 C14 C15 -2.1(4) . . . . ?
C18 C13 C11 C12 143.6(3) . . . . ?
C18 C13 C11 C10 -35.4(4) . . . . ?
C18 C17 C16 N3 176.2(2) . . . . ?
C18 C17 C16 C15 -1.6(4) . . . . ?
C3 N1 C8 C9 178.1(2) . . . . ?
C3 N1 C8 C7 -1.6(4) . . . . ?
C3 N1 B1 F1 -113.8(3) . . . . ?
C3 N1 B1 F2 124.5(3) . . . . ?
C3 N1 B1 O1 4.3(3) . . . . ?
C3 C4 C5 C6 -174.3(2) . . . . ?
C19 N3 C16 C15 -132.6(3) . . . . ?
C19 N3 C16 C17 49.6(4) . . . . ?
C19 N3 C30 C25 0.0(3) . . . . ?
C19 N3 C30 C29 -176.9(3) . . . . ?
C19 C24 C23 C22 0.4(4) . . . . ?
C5 C4 C3 N1 -174.0(2) . . . . ?
C5 C4 C3 C2 6.3(4) . . . . ?
C16 N3 C19 C24 178.7(2) . . . . ?
C16 N3 C19 C20 0.0(4) . . . . ?
C16 N3 C30 C25 -178.9(2) . . . . ?
C16 N3 C30 C29 4.2(4) . . . . ?
C16 C15 C14 C13 -1.5(4) . . . . ?
C16 C17 C18 C13 -2.1(4) . . . . ?
C11 C13 C14 C15 175.9(2) . . . . ?
C11 C13 C18 C17 -174.0(2) . . . . ?
C11 C12 C7 N2 176.3(2) . . . . ?
C11 C12 C7 C8 -1.7(4) . . . . ?
C29 C28 C27 C26 -1.0(4) . . . . ?
C31 O3 C1 O1 -169.8(2) . . . . ?
C31 O3 C1 C2 10.8(4) . . . . ?
C26 C25 C24 C19 178.7(3) . . . . ?
C26 C25 C24 C23 -1.2(5) . . . . ?
C26 C25 C30 N3 -179.0(2) . . . . ?
C26 C25 C30 C29 -1.9(4) . . . . ?
C22 C21 C20 C19 -1.1(4) . . . . ?
C21 C22 C23 C24 -0.2(4) . . . . ?
C28 C29 C30 N3 178.1(3) . . . . ?
C28 C29 C30 C25 1.6(4) . . . . ?
C24 C25 C26 C27 -178.3(3) . . . . ?
C24 C25 C30 N3 0.2(3) . . . . ?
C24 C25 C30 C29 177.3(2) . . . . ?
C24 C19 C20 C21 1.3(4) . . . . ?
B1 O1 C1 O3 179.6(2) . . . . ?
B1 O1 C1 C2 -1.0(4) . . . . ?
B1 N1 C8 C9 -1.3(4) . . . . ?
B1 N1 C8 C7 179.0(2) . . . . ?
B1 N1 C3 C4 175.7(2) . . . . ?
B1 N1 C3 C2 -4.6(4) . . . . ?
B2 O2 C6 O4 176.0(2) . . . . ?
B2 O2 C6 C5 -6.1(4) . . . . ?
B2 N2 C4 C3 177.3(2) . . . . ?
B2 N2 C4 C5 -1.7(4) . . . . ?
B2 N2 C7 C8 177.5(2) . . . . ?
B2 N2 C7 C12 -0.4(3) . . . . ?
C20 C19 C24 C25 179.1(2) . . . . ?
C20 C19 C24 C23 -1.0(4) . . . . ?
C30 N3 C19 C24 -0.2(3) . . . . ?
C30 N3 C19 C20 -178.8(3) . . . . ?
C30 N3 C16 C15 46.1(4) . . . . ?
C30 N3 C16 C17 -131.7(3) . . . . ?
C30 C25 C26 C27 0.7(4) . . . . ?
C30 C25 C24 C19 -0.3(3) . . . . ?
C30 C25 C24 C23 179.7(3) . . . . ?
C30 C29 C28 C27 -0.1(4) . . . . ?
C23 C22 C21 C20 0.6(4) . . . . ?

####################################################################### 
# 
# 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_exp_3k
_database_code_depnum_ccdc_archive 'CCDC 2329221'
loop_
_audit_author_name
_audit_author_address
k
;BUCT
China
;
_audit_update_record             
;
2024-09-04 deposited with the CCDC.	2024-10-17 downloaded from the CCDC.
;
_audit_creation_date             2023-12-29
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C28 H23 B2 F4 N3 O4'
_chemical_formula_sum            'C28 H23 B2 F4 N3 O4'
_chemical_formula_weight         563.11
_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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   11.4139(5)
_cell_length_b                   11.676(2)
_cell_length_c                   19.1275(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.138(4)
_cell_angle_gamma                90.00
_cell_volume                     2542.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2695
_cell_measurement_temperature    118.15(10)
_cell_measurement_theta_max      27.4870
_cell_measurement_theta_min      3.9790
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.33
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10584
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.20
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      118.15(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9969
_diffrn_measured_fraction_theta_max 0.8083
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    9.00   66.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852   57.0000   60.0000 57

#__ type_ start__ end____ width___ exp.time_
  2 omega  -43.00    5.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852  -58.0000  176.0000 48

#__ type_ start__ end____ width___ exp.time_
  3 omega  -12.00   26.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.0070  -99.0000   90.0000 38

#__ type_ start__ end____ width___ exp.time_
  4 omega  -21.00   52.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852  -99.0000  -30.0000 73
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0541105000
_diffrn_orient_matrix_UB_12      -0.0273905000
_diffrn_orient_matrix_UB_13      -0.0100949000
_diffrn_orient_matrix_UB_21      -0.0149318000
_diffrn_orient_matrix_UB_22      0.0454801000
_diffrn_orient_matrix_UB_23      -0.0236536000
_diffrn_orient_matrix_UB_31      0.0271732000
_diffrn_orient_matrix_UB_32      -0.0297227000
_diffrn_orient_matrix_UB_33      -0.0268762000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3475
_reflns_number_total             4850
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.07
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         4850
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0484
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0372P)²+0.2307P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1087
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F3 F 0.52191(10) 0.11019(12) 0.08561(6) 0.0386(3) Uani 1 1 d . . .
O2 O 0.83504(11) 0.72965(12) 0.06054(7) 0.0270(3) Uani 1 1 d . . .
F1 F 0.91913(9) 0.43935(10) -0.06653(6) 0.0313(3) Uani 1 1 d . A .
O1 O 0.84112(11) 0.61013(12) -0.03004(7) 0.0255(3) Uani 1 1 d . A .
F4 F 0.36490(9) 0.19906(11) 0.02975(6) 0.0323(3) Uani 1 1 d . . .
N1 N 0.71964(12) 0.42983(14) -0.03230(8) 0.0200(4) Uani 1 1 d . A .
O4 O 0.44879(12) 0.39376(14) 0.22418(7) 0.0334(4) Uani 1 1 d . . .
F2 F 0.77626(10) 0.52839(11) -0.13582(6) 0.0327(3) Uani 1 1 d . A .
O3 O 0.43849(13) 0.26459(15) 0.13780(7) 0.0458(5) Uani 1 1 d . . .
C7 C 0.86273(15) 0.01214(19) -0.27306(10) 0.0244(5) Uani 1 1 d . A .
N2 N 0.55394(13) 0.29574(15) 0.03279(8) 0.0235(4) Uani 1 1 d . . .
C16 C 0.59996(15) 0.25718(18) -0.02947(10) 0.0223(5) Uani 1 1 d . A .
C19 C 0.79680(16) 0.63633(18) 0.02796(10) 0.0233(5) Uani 1 1 d . . .
C14 C 0.73458(16) 0.28055(18) -0.12069(10) 0.0232(5) Uani 1 1 d . A .
H14 H 0.7919 0.3230 -0.1413 0.028 Uiso 1 1 calc R . .
C6 C 0.84591(15) 0.11939(19) -0.30994(10) 0.0242(5) Uani 1 1 d . A .
C20 C 0.71315(17) 0.57022(18) 0.05740(10) 0.0261(5) Uani 1 1 d . A .
H20 H 0.6812 0.5953 0.0981 0.031 Uiso 1 1 calc R . .
C21 C 0.67596(15) 0.46758(18) 0.02776(10) 0.0212(4) Uani 1 1 d . . .
C23 C 0.55056(16) 0.43088(19) 0.12604(10) 0.0265(5) Uani 1 1 d . . .
H23 H 0.5733 0.5019 0.1444 0.032 Uiso 1 1 calc R A .
C15 C 0.68446(15) 0.32333(18) -0.06136(10) 0.0211(4) Uani 1 1 d . . .
N3 N 0.75483(13) 0.13127(15) -0.20734(8) 0.0248(4) Uani 1 1 d . A .
C22 C 0.59025(16) 0.39517(18) 0.06256(10) 0.0229(5) Uani 1 1 d . A .
C24 C 0.47769(17) 0.3615(2) 0.16182(11) 0.0284(5) Uani 1 1 d . A .
C11 C 0.80720(16) -0.06757(19) -0.16182(10) 0.0272(5) Uani 1 1 d . A .
H11 H 0.7695 -0.0608 -0.1205 0.033 Uiso 1 1 calc R . .
C13 C 0.70003(16) 0.17637(19) -0.14894(10) 0.0233(5) Uani 1 1 d . . .
C12 C 0.80553(16) 0.02165(19) -0.21021(10) 0.0239(5) Uani 1 1 d . . .
C4 C 0.84261(17) 0.2676(2) -0.39675(11) 0.0325(6) Uani 1 1 d . . .
H4 H 0.8635 0.2950 -0.4398 0.039 Uiso 1 1 calc R . .
C5 C 0.87778(16) 0.1594(2) -0.37480(10) 0.0291(5) Uani 1 1 d . . .
H5 H 0.9220 0.1137 -0.4028 0.035 Uiso 1 1 calc R . .
C18 C 0.61323(16) 0.11258(18) -0.11865(10) 0.0256(5) Uani 1 1 d . A .
H18 H 0.5885 0.0431 -0.1384 0.031 Uiso 1 1 calc R . .
C3 C 0.77617(17) 0.3361(2) -0.35490(11) 0.0332(5) Uani 1 1 d . . .
H3 H 0.7530 0.4083 -0.3710 0.040 Uiso 1 1 calc R . .
C1 C 0.77928(16) 0.19115(19) -0.26829(10) 0.0238(5) Uani 1 1 d . . .
C2 C 0.74361(17) 0.3002(2) -0.29022(11) 0.0287(5) Uani 1 1 d . A .
H2 H 0.6998 0.3468 -0.2626 0.034 Uiso 1 1 calc R . .
C10 C 0.86645(17) -0.1662(2) -0.17713(11) 0.0312(5) Uani 1 1 d . . .
H10 H 0.8688 -0.2267 -0.1454 0.037 Uiso 1 1 calc R A .
C17 C 0.56473(16) 0.15247(19) -0.05995(10) 0.0269(5) Uani 1 1 d . . .
H17 H 0.5074 0.1093 -0.0400 0.032 Uiso 1 1 calc R A .
C9 C 0.92332(17) -0.1778(2) -0.23926(11) 0.0326(5) Uani 1 1 d . A .
H9 H 0.9618 -0.2457 -0.2485 0.039 Uiso 1 1 calc R . .
B2 B 0.4680(2) 0.2137(2) 0.07104(12) 0.0290(6) Uani 1 1 d . A .
C8 C 0.92244(17) -0.0885(2) -0.28686(11) 0.0301(5) Uani 1 1 d . . .
H8 H 0.9613 -0.0957 -0.3277 0.036 Uiso 1 1 calc R A .
C25 C 0.92510(18) 0.7975(2) 0.02921(11) 0.0317(5) Uani 1 1 d . . .
H25A H 0.8936 0.8311 -0.0146 0.038 Uiso 1 1 calc R . .
H25B H 0.9914 0.7495 0.0197 0.038 Uiso 1 1 calc R . .
C28 C 0.3096(3) 0.3824(3) 0.31000(17) 0.0326(6) Uani 0.637(3) 1 d P A 1
H28A H 0.2551 0.4279 0.2813 0.049 Uiso 0.637(3) 1 calc PR A 1
H28B H 0.3610 0.4318 0.3382 0.049 Uiso 0.637(3) 1 calc PR A 1
H28C H 0.2672 0.3340 0.3399 0.049 Uiso 0.637(3) 1 calc PR A 1
C27 C 0.3807(4) 0.3100(4) 0.2642(3) 0.0326(6) Uani 0.637(3) 1 d P A 1
H27A H 0.4330 0.2598 0.2922 0.039 Uiso 0.637(3) 1 calc PR A 1
H27B H 0.3300 0.2636 0.2326 0.039 Uiso 0.637(3) 1 calc PR A 1
B1 B 0.81560(19) 0.5017(2) -0.06862(12) 0.0231(5) Uani 1 1 d . . .
C26 C 0.9627(2) 0.8889(2) 0.08018(13) 0.0570(8) Uani 1 1 d . . .
H26A H 0.8971 0.9377 0.0877 0.086 Uiso 1 1 calc R . .
H26B H 1.0242 0.9334 0.0619 0.086 Uiso 1 1 calc R . .
H26C H 0.9909 0.8547 0.1238 0.086 Uiso 1 1 calc R . .
C30 C 0.3937(5) 0.2232(6) 0.2833(3) 0.0326(6) Uani 0.363(3) 1 d P A 2
H30A H 0.4221 0.1805 0.2451 0.049 Uiso 0.363(3) 1 calc PR A 2
H30B H 0.3296 0.1827 0.3018 0.049 Uiso 0.363(3) 1 calc PR A 2
H30C H 0.4558 0.2326 0.3194 0.049 Uiso 0.363(3) 1 calc PR A 2
C29 C 0.3519(7) 0.3392(8) 0.2574(5) 0.0326(6) Uani 0.363(3) 1 d P A 2
H29A H 0.2845 0.3310 0.2239 0.039 Uiso 0.363(3) 1 calc PR A 2
H29B H 0.3290 0.3855 0.2963 0.039 Uiso 0.363(3) 1 calc PR A 2


_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
F3 B2 1.376(3) . ?
O2 C19 1.314(2) . ?
O2 C25 1.460(2) . ?
F1 B1 1.386(2) . ?
O1 C19 1.289(2) . ?
O1 B1 1.483(3) . ?
F4 B2 1.380(3) . ?
N1 C21 1.358(2) . ?
N1 C15 1.409(2) . ?
N1 B1 1.580(3) . ?
O4 C24 1.315(2) . ?
O4 C27 1.495(5) . ?
O4 C29 1.461(9) . ?
F2 B1 1.367(2) . ?
O3 C24 1.290(3) . ?
O3 B2 1.469(3) . ?
C7 C6 1.443(3) . ?
C7 C12 1.413(3) . ?
C7 C8 1.394(3) . ?
N2 C16 1.410(2) . ?
N2 C22 1.345(3) . ?
N2 B2 1.587(3) . ?
C16 C15 1.408(3) . ?
C16 C17 1.401(3) . ?
C19 C20 1.379(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.400(3) . ?
C14 C13 1.377(3) . ?
C6 C5 1.398(3) . ?
C6 C1 1.415(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.380(3) . ?
C21 C22 1.486(3) . ?
C23 H23 0.9300 . ?
C23 C22 1.390(3) . ?
C23 C24 1.378(3) . ?
N3 C13 1.420(2) . ?
N3 C12 1.407(3) . ?
N3 C1 1.405(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.393(3) . ?
C11 C10 1.378(3) . ?
C13 C18 1.398(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(3) . ?
C4 C3 1.394(3) . ?
C5 H5 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.369(3) . ?
C3 H3 0.9300 . ?
C3 C2 1.382(3) . ?
C1 C2 1.392(3) . ?
C2 H2 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.401(3) . ?
C17 H17 0.9300 . ?
C9 H9 0.9300 . ?
C9 C8 1.383(3) . ?
C8 H8 0.9300 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.488(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 C27 1.498(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30 C29 1.508(10) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?

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
C19 O2 C25 118.34(15) . . ?
C19 O1 B1 123.75(16) . . ?
C21 N1 C15 120.57(16) . . ?
C21 N1 B1 120.52(16) . . ?
C15 N1 B1 118.84(15) . . ?
C24 O4 C27 116.8(2) . . ?
C24 O4 C29 121.1(4) . . ?
C29 O4 C27 18.8(3) . . ?
C24 O3 B2 124.67(17) . . ?
C12 C7 C6 107.12(18) . . ?
C8 C7 C6 133.54(19) . . ?
C8 C7 C12 119.3(2) . . ?
C16 N2 B2 118.50(17) . . ?
C22 N2 C16 120.73(17) . . ?
C22 N2 B2 120.49(16) . . ?
C15 C16 N2 119.95(18) . . ?
C17 C16 N2 121.14(18) . . ?
C17 C16 C15 118.90(18) . . ?
O2 C19 C20 119.11(17) . . ?
O1 C19 O2 117.87(17) . . ?
O1 C19 C20 123.02(19) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.74(18) . . ?
C5 C6 C7 133.6(2) . . ?
C5 C6 C1 119.1(2) . . ?
C1 C6 C7 107.24(17) . . ?
C19 C20 H20 119.3 . . ?
C19 C20 C21 121.33(18) . . ?
C21 C20 H20 119.3 . . ?
N1 C21 C20 120.58(18) . . ?
N1 C21 C22 119.19(18) . . ?
C20 C21 C22 120.20(17) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C24 C23 C22 120.3(2) . . ?
C16 C15 N1 119.86(17) . . ?
C14 C15 N1 120.90(17) . . ?
C14 C15 C16 119.22(19) . . ?
C12 N3 C13 125.00(17) . . ?
C1 N3 C13 126.40(18) . . ?
C1 N3 C12 108.27(16) . . ?
N2 C22 C21 119.60(17) . . ?
N2 C22 C23 121.24(18) . . ?
C23 C22 C21 119.15(19) . . ?
O4 C24 C23 118.8(2) . . ?
O3 C24 O4 118.10(19) . . ?
O3 C24 C23 123.04(19) . . ?
C12 C11 H11 121.1 . . ?
C10 C11 H11 121.1 . . ?
C10 C11 C12 117.87(19) . . ?
C14 C13 N3 120.41(17) . . ?
C14 C13 C18 119.97(18) . . ?
C18 C13 N3 119.59(19) . . ?
N3 C12 C7 108.73(18) . . ?
C11 C12 C7 121.4(2) . . ?
C11 C12 N3 129.82(18) . . ?
C5 C4 H4 119.7 . . ?
C5 C4 C3 120.5(2) . . ?
C3 C4 H4 119.7 . . ?
C6 C5 H5 120.4 . . ?
C4 C5 C6 119.1(2) . . ?
C4 C5 H5 120.4 . . ?
C13 C18 H18 120.0 . . ?
C17 C18 C13 119.94(19) . . ?
C17 C18 H18 120.0 . . ?
C4 C3 H3 118.9 . . ?
C2 C3 C4 122.2(2) . . ?
C2 C3 H3 118.9 . . ?
N3 C1 C6 108.64(18) . . ?
C2 C1 C6 121.95(19) . . ?
C2 C1 N3 129.35(19) . . ?
C3 C2 C1 117.1(2) . . ?
C3 C2 H2 121.5 . . ?
C1 C2 H2 121.5 . . ?
C11 C10 H10 119.2 . . ?
C11 C10 C9 121.7(2) . . ?
C9 C10 H10 119.2 . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.16(19) . . ?
C18 C17 H17 119.4 . . ?
C10 C9 H9 119.9 . . ?
C8 C9 C10 120.3(2) . . ?
C8 C9 H9 119.9 . . ?
F3 B2 F4 110.9(2) . . ?
F3 B2 O3 107.84(18) . . ?
F3 B2 N2 109.98(17) . . ?
F4 B2 O3 107.92(18) . . ?
F4 B2 N2 109.94(18) . . ?
O3 B2 N2 110.19(18) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.41(19) . . ?
C9 C8 H8 120.3 . . ?
O2 C25 H25A 110.2 . . ?
O2 C25 H25B 110.2 . . ?
O2 C25 C26 107.37(17) . . ?
H25A C25 H25B 108.5 . . ?
C26 C25 H25A 110.2 . . ?
C26 C25 H25B 110.2 . . ?
O4 C27 C28 104.7(3) . . ?
O4 C27 H27A 110.8 . . ?
O4 C27 H27B 110.8 . . ?
C28 C27 H27A 110.8 . . ?
C28 C27 H27B 110.8 . . ?
H27A C27 H27B 108.9 . . ?
F1 B1 O1 107.31(15) . . ?
F1 B1 N1 108.95(17) . . ?
O1 B1 N1 110.61(15) . . ?
F2 B1 F1 111.61(16) . . ?
F2 B1 O1 108.24(18) . . ?
F2 B1 N1 110.09(16) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
O4 C29 C30 107.7(5) . . ?
O4 C29 H29A 110.2 . . ?
O4 C29 H29B 110.2 . . ?
C30 C29 H29A 110.2 . . ?
C30 C29 H29B 110.2 . . ?
H29A C29 H29B 108.5 . . ?

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
O2 C19 C20 C21 -175.58(18) . . . . ?
O1 C19 C20 C21 3.4(3) . . . . ?
N1 C21 C22 N2 -2.5(3) . . . . ?
N1 C21 C22 C23 176.46(17) . . . . ?
C7 C6 C5 C4 176.9(2) . . . . ?
C7 C6 C1 N3 -0.1(2) . . . . ?
C7 C6 C1 C2 -177.48(17) . . . . ?
N2 C16 C15 N1 -2.3(3) . . . . ?
N2 C16 C15 C14 176.09(16) . . . . ?
N2 C16 C17 C18 -177.06(17) . . . . ?
C16 N2 C22 C21 2.7(3) . . . . ?
C16 N2 C22 C23 -176.27(17) . . . . ?
C16 N2 B2 F3 56.1(2) . . . . ?
C16 N2 B2 F4 -66.4(2) . . . . ?
C16 N2 B2 O3 174.83(17) . . . . ?
C19 O2 C25 C26 -173.24(19) . . . . ?
C19 O1 B1 F1 -113.89(19) . . . . ?
C19 O1 B1 N1 4.8(3) . . . . ?
C19 O1 B1 F2 125.53(18) . . . . ?
C19 C20 C21 N1 -1.2(3) . . . . ?
C19 C20 C21 C22 176.86(17) . . . . ?
C14 C13 C18 C17 -1.6(3) . . . . ?
C6 C7 C12 N3 -0.3(2) . . . . ?
C6 C7 C12 C11 -178.84(17) . . . . ?
C6 C7 C8 C9 179.0(2) . . . . ?
C6 C1 C2 C3 -0.1(3) . . . . ?
C20 C21 C22 N2 179.44(17) . . . . ?
C20 C21 C22 C23 -1.6(3) . . . . ?
C21 N1 C15 C16 2.4(3) . . . . ?
C21 N1 C15 C14 -175.91(17) . . . . ?
C21 N1 B1 F1 115.08(18) . . . . ?
C21 N1 B1 O1 -2.6(2) . . . . ?
C21 N1 B1 F2 -122.22(18) . . . . ?
C15 N1 C21 C20 177.98(17) . . . . ?
C15 N1 C21 C22 -0.1(3) . . . . ?
C15 N1 B1 F1 -61.8(2) . . . . ?
C15 N1 B1 O1 -179.57(15) . . . . ?
C15 N1 B1 F2 60.9(2) . . . . ?
C15 C16 C17 C18 1.8(3) . . . . ?
C15 C14 C13 N3 -177.30(17) . . . . ?
C15 C14 C13 C18 0.6(3) . . . . ?
N3 C13 C18 C17 176.29(18) . . . . ?
N3 C1 C2 C3 -176.90(18) . . . . ?
C22 N2 C16 C15 -0.3(3) . . . . ?
C22 N2 C16 C17 178.49(18) . . . . ?
C22 N2 B2 F3 -118.0(2) . . . . ?
C22 N2 B2 F4 119.6(2) . . . . ?
C22 N2 B2 O3 0.8(3) . . . . ?
C22 C23 C24 O4 174.91(18) . . . . ?
C22 C23 C24 O3 -3.3(3) . . . . ?
C24 O4 C27 C28 -151.6(3) . . . . ?
C24 O4 C29 C30 75.1(7) . . . . ?
C24 O3 B2 F3 119.6(2) . . . . ?
C24 O3 B2 F4 -120.5(2) . . . . ?
C24 O3 B2 N2 -0.5(3) . . . . ?
C24 C23 C22 N2 3.6(3) . . . . ?
C24 C23 C22 C21 -175.36(18) . . . . ?
C11 C10 C9 C8 0.8(3) . . . . ?
C13 C14 C15 N1 179.96(17) . . . . ?
C13 C14 C15 C16 1.6(3) . . . . ?
C13 N3 C12 C7 -173.45(16) . . . . ?
C13 N3 C12 C11 5.0(3) . . . . ?
C13 N3 C1 C6 173.47(16) . . . . ?
C13 N3 C1 C2 -9.4(3) . . . . ?
C13 C18 C17 C16 0.4(3) . . . . ?
C12 C7 C6 C5 -177.4(2) . . . . ?
C12 C7 C6 C1 0.2(2) . . . . ?
C12 C7 C8 C9 0.8(3) . . . . ?
C12 N3 C13 C14 126.6(2) . . . . ?
C12 N3 C13 C18 -51.2(3) . . . . ?
C12 N3 C1 C6 -0.1(2) . . . . ?
C12 N3 C1 C2 177.06(19) . . . . ?
C12 C11 C10 C9 -0.2(3) . . . . ?
C4 C3 C2 C1 -0.5(3) . . . . ?
C5 C6 C1 N3 177.97(16) . . . . ?
C5 C6 C1 C2 0.5(3) . . . . ?
C5 C4 C3 C2 0.6(3) . . . . ?
C3 C4 C5 C6 -0.1(3) . . . . ?
C1 C6 C5 C4 -0.5(3) . . . . ?
C1 N3 C13 C14 -45.9(3) . . . . ?
C1 N3 C13 C18 136.2(2) . . . . ?
C1 N3 C12 C7 0.2(2) . . . . ?
C1 N3 C12 C11 178.65(19) . . . . ?
C10 C11 C12 C7 -0.1(3) . . . . ?
C10 C11 C12 N3 -178.37(19) . . . . ?
C10 C9 C8 C7 -1.1(3) . . . . ?
C17 C16 C15 N1 178.89(16) . . . . ?
C17 C16 C15 C14 -2.8(3) . . . . ?
B2 O3 C24 O4 -176.45(19) . . . . ?
B2 O3 C24 C23 1.8(3) . . . . ?
B2 N2 C16 C15 -174.36(17) . . . . ?
B2 N2 C16 C17 4.5(3) . . . . ?
B2 N2 C22 C21 176.57(17) . . . . ?
B2 N2 C22 C23 -2.4(3) . . . . ?
C8 C7 C6 C5 4.2(4) . . . . ?
C8 C7 C6 C1 -178.2(2) . . . . ?
C8 C7 C12 N3 178.37(17) . . . . ?
C8 C7 C12 C11 -0.2(3) . . . . ?
C25 O2 C19 O1 -0.1(3) . . . . ?
C25 O2 C19 C20 178.94(17) . . . . ?
C27 O4 C24 O3 4.8(3) . . . . ?
C27 O4 C24 C23 -173.4(2) . . . . ?
C27 O4 C29 C30 -6.9(13) . . . . ?
B1 O1 C19 O2 173.49(17) . . . . ?
B1 O1 C19 C20 -5.5(3) . . . . ?
B1 N1 C21 C20 1.1(3) . . . . ?
B1 N1 C21 C22 -176.96(16) . . . . ?
B1 N1 C15 C16 179.34(16) . . . . ?
B1 N1 C15 C14 1.0(3) . . . . ?
C29 O4 C24 O3 -16.1(4) . . . . ?
C29 O4 C24 C23 165.6(4) . . . . ?
C29 O4 C27 C28 -43.3(16) . . . . ?

####################################################################### 
# 
# 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_exp_3b
_database_code_depnum_ccdc_archive 'CCDC 2329222'
loop_
_audit_author_name
_audit_author_address
'jin chao'
;buct
China
;
_audit_update_record             
;
2024-09-11 deposited with the CCDC.	2024-10-17 downloaded from the CCDC.
;
_audit_creation_date             2024-09-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C23 H19 B2 F7 N2 O4'
_chemical_formula_sum            'C23 H19 B2 F7 N2 O4'
_chemical_formula_weight         542.02
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.7951(4)
_cell_length_b                   27.3775(9)
_cell_length_c                   9.3659(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.536(4)
_cell_angle_gamma                90
_cell_volume                     2252.97(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1962
_cell_measurement_temperature    118.25(10)
_cell_measurement_theta_max      26.9630
_cell_measurement_theta_min      3.6760
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.951
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0696
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.807
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9722
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.807
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.604
_diffrn_reflns_theta_min         3.118
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      118.25(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.807
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -48.00   16.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9289  -57.0000  -60.0000 64

#__ type_ start__ end____ width___ exp.time_
  2 omega  -47.00  -20.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.8508  -77.0000   30.0000 27

#__ type_ start__ end____ width___ exp.time_
  3 omega  -48.00   31.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9289  -19.0000 -180.0000 79

#__ type_ start__ end____ width___ exp.time_
  4 omega   48.00   84.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9289  178.0000 -150.0000 36
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0620394000
_diffrn_orient_matrix_UB_12      0.0162717000
_diffrn_orient_matrix_UB_13      0.0066616000
_diffrn_orient_matrix_UB_21      0.0418569000
_diffrn_orient_matrix_UB_22      0.0129151000
_diffrn_orient_matrix_UB_23      0.0543578000
_diffrn_orient_matrix_UB_31      0.0303008000
_diffrn_orient_matrix_UB_32      0.0154663000
_diffrn_orient_matrix_UB_33      -0.0524370000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3328
_reflns_number_total             4656
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4656
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0631
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0442P)²+2.7494P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1327
_refine_ls_wR_factor_ref         0.1497
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C9(H9), C12(H12), C18(H18), C4(H4), C13(H13), C7(H7), C6(H6), C3(H3)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
F2 F 0.16325(19) 0.46818(6) 0.57942(17) 0.0231(4) Uani 1 1 d . . . . .
O1 O 0.2965(2) 0.53886(7) 0.5393(2) 0.0209(5) Uani 1 1 d . . . . .
F5 F -0.1364(2) 0.26347(7) 1.2934(2) 0.0387(5) Uani 1 1 d . . . . .
F1 F 0.28640(19) 0.50622(6) 0.76648(17) 0.0221(4) Uani 1 1 d . . . . .
O2 O 0.3597(2) 0.60199(7) 0.4035(2) 0.0241(5) Uani 1 1 d . . . . .
F3 F -0.3575(2) 0.62861(6) 0.91851(18) 0.0279(4) Uani 1 1 d . . . . .
F6 F 0.0605(2) 0.24873(7) 1.1729(2) 0.0368(5) Uani 1 1 d . . . . .
F7 F -0.1607(2) 0.22876(7) 1.0884(2) 0.0413(5) Uani 1 1 d . . . . .
F4 F -0.4852(2) 0.60701(6) 0.71191(19) 0.0281(4) Uani 1 1 d . . . . .
O3 O -0.3409(2) 0.67769(7) 0.7206(2) 0.0269(5) Uani 1 1 d . . . . .
O4 O -0.2625(2) 0.73468(7) 0.5709(2) 0.0286(5) Uani 1 1 d . . . . .
N1 N 0.0524(3) 0.54261(8) 0.6701(2) 0.0176(5) Uani 1 1 d . . . . .
C11 C -0.1923(3) 0.54798(10) 0.7802(3) 0.0193(6) Uani 1 1 d . . . . .
C15 C 0.1328(3) 0.60650(11) 0.5189(3) 0.0207(6) Uani 1 1 d . . . . .
H15 H 0.114176 0.637727 0.477497 0.025 Uiso 1 1 calc R U . . .
N2 N -0.2112(3) 0.59604(8) 0.7275(2) 0.0185(5) Uani 1 1 d . . . . .
C16 C 0.0281(3) 0.58670(10) 0.6079(3) 0.0177(6) Uani 1 1 d . . . . .
C9 C -0.0398(3) 0.47551(10) 0.8172(3) 0.0204(6) Uani 1 1 d . . . . .
H9 H 0.052914 0.458456 0.805833 0.025 Uiso 1 1 calc R U . . .
C14 C 0.2646(3) 0.58159(11) 0.4889(3) 0.0193(6) Uani 1 1 d . . . . .
C12 C -0.3072(3) 0.52621(11) 0.8555(3) 0.0224(7) Uani 1 1 d . . . . .
H12 H -0.399125 0.543408 0.869782 0.027 Uiso 1 1 calc R U . . .
C17 C -0.1101(3) 0.61444(10) 0.6387(3) 0.0173(6) Uani 1 1 d . . . . .
C18 C -0.1330(4) 0.66102(11) 0.5796(3) 0.0228(7) Uani 1 1 d . . . . .
H18 H -0.068396 0.672389 0.508071 0.027 Uiso 1 1 calc R U . . .
C5 C -0.1293(4) 0.40332(11) 0.9605(3) 0.0224(7) Uani 1 1 d . . . . .
C4 C -0.2273(4) 0.39040(11) 1.0698(3) 0.0232(7) Uani 1 1 d . . . . .
H4 H -0.303104 0.412599 1.098486 0.028 Uiso 1 1 calc R U . . .
C8 C -0.1525(3) 0.45388(10) 0.8941(3) 0.0203(6) Uani 1 1 d . . . . .
B1 B 0.2016(4) 0.51270(12) 0.6403(3) 0.0189(7) Uani 1 1 d . . . . .
C13 C -0.2875(4) 0.47971(11) 0.9091(3) 0.0233(7) Uani 1 1 d . . . . .
H13 H -0.368035 0.464831 0.957682 0.028 Uiso 1 1 calc R U . . .
C10 C -0.0589(3) 0.52202(10) 0.7555(3) 0.0184(6) Uani 1 1 d . . . . .
B2 B -0.3533(4) 0.62657(12) 0.7726(4) 0.0211(7) Uani 1 1 d . . . . .
C7 C -0.0063(4) 0.32654(12) 0.9845(3) 0.0288(7) Uani 1 1 d . . . . .
H7 H 0.070770 0.305228 0.953493 0.035 Uiso 1 1 calc R U . . .
C2 C -0.0998(4) 0.31313(11) 1.0925(3) 0.0220(7) Uani 1 1 d . . . . .
C6 C -0.0292(4) 0.37301(11) 0.9219(3) 0.0270(7) Uani 1 1 d . . . . .
H6 H 0.033723 0.382220 0.846568 0.032 Uiso 1 1 calc R U . . .
C21 C 0.5822(4) 0.60929(12) 0.2729(4) 0.0342(8) Uani 1 1 d . . . . .
H21A H 0.516906 0.614846 0.186926 0.051 Uiso 1 1 calc R U . . .
H21B H 0.677142 0.593689 0.246256 0.051 Uiso 1 1 calc R U . . .
H21C H 0.605263 0.640617 0.319634 0.051 Uiso 1 1 calc R U . . .
C3 C -0.2119(4) 0.34498(11) 1.1350(3) 0.0240(7) Uani 1 1 d . . . . .
H3 H -0.277687 0.335787 1.208140 0.029 Uiso 1 1 calc R U . . .
C19 C -0.2482(4) 0.69030(11) 0.6243(3) 0.0232(7) Uani 1 1 d . . . . .
C20 C 0.5016(3) 0.57673(12) 0.3737(3) 0.0251(7) Uani 1 1 d . . . . .
H20A H 0.480014 0.544515 0.329270 0.030 Uiso 1 1 calc R U . . .
H20B H 0.564265 0.571752 0.462925 0.030 Uiso 1 1 calc R U . . .
C1 C -0.0842(4) 0.26435(11) 1.1609(3) 0.0277(7) Uani 1 1 d . . . . .
C22 C -0.3749(4) 0.76797(12) 0.6284(4) 0.0331(8) Uani 1 1 d . . . . .
H22A H -0.343595 0.802158 0.611614 0.040 Uiso 1 1 calc R U . . .
H22B H -0.379126 0.763001 0.732843 0.040 Uiso 1 1 calc R U . . .
C23 C -0.5288(4) 0.75941(16) 0.5594(5) 0.0522(11) Uani 1 1 d . . . . .
H23A H -0.523904 0.763244 0.455693 0.078 Uiso 1 1 calc R U . . .
H23B H -0.600942 0.783117 0.596013 0.078 Uiso 1 1 calc R U . . .
H23C H -0.562666 0.726242 0.581264 0.078 Uiso 1 1 calc R U . . .


_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
F2 B1 1.381(4) . ?
O1 C14 1.288(3) . ?
O1 B1 1.474(4) . ?
F5 C1 1.342(4) . ?
F1 B1 1.381(4) . ?
O2 C14 1.308(3) . ?
O2 C20 1.464(3) . ?
F3 B2 1.370(4) . ?
F6 C1 1.342(4) . ?
F7 C1 1.350(4) . ?
F4 B2 1.377(4) . ?
O3 B2 1.487(4) . ?
O3 C19 1.289(4) . ?
O4 C19 1.318(3) . ?
O4 C22 1.464(4) . ?
N1 C16 1.353(4) . ?
N1 B1 1.582(4) . ?
N1 C10 1.409(4) . ?
C11 N2 1.413(4) . ?
C11 C12 1.391(4) . ?
C11 C10 1.400(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(4) . ?
C15 C14 1.384(4) . ?
N2 C17 1.342(4) . ?
N2 B2 1.577(4) . ?
C16 C17 1.473(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.384(4) . ?
C9 C10 1.405(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(4) . ?
C17 C18 1.401(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.372(4) . ?
C5 C4 1.411(4) . ?
C5 C8 1.528(4) . ?
C5 C6 1.274(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.390(4) . ?
C8 C13 1.394(4) . ?
C13 H13 0.9500 . ?
C7 H7 0.9500 . ?
C7 C2 1.380(4) . ?
C7 C6 1.412(4) . ?
C2 C3 1.388(4) . ?
C2 C1 1.485(4) . ?
C6 H6 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C20 1.499(4) . ?
C3 H3 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.493(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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
C14 O1 B1 123.8(2) . . ?
C14 O2 C20 119.2(2) . . ?
C19 O3 B2 122.6(2) . . ?
C19 O4 C22 119.3(2) . . ?
C16 N1 B1 120.1(2) . . ?
C16 N1 C10 120.0(2) . . ?
C10 N1 B1 119.7(2) . . ?
C12 C11 N2 120.0(3) . . ?
C12 C11 C10 119.9(3) . . ?
C10 C11 N2 120.1(3) . . ?
C16 C15 H15 119.5 . . ?
C16 C15 C14 121.1(3) . . ?
C14 C15 H15 119.5 . . ?
C11 N2 B2 118.8(2) . . ?
C17 N2 C11 119.7(2) . . ?
C17 N2 B2 121.4(2) . . ?
N1 C16 C15 120.9(3) . . ?
N1 C16 C17 119.5(2) . . ?
C15 C16 C17 119.6(3) . . ?
C8 C9 H9 119.1 . . ?
C8 C9 C10 121.8(3) . . ?
C10 C9 H9 119.1 . . ?
O1 C14 O2 118.5(3) . . ?
O1 C14 C15 123.0(3) . . ?
O2 C14 C15 118.5(3) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.9(3) . . ?
C13 C12 H12 120.1 . . ?
N2 C17 C16 120.2(2) . . ?
N2 C17 C18 119.9(3) . . ?
C18 C17 C16 119.8(3) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(3) . . ?
C19 C18 H18 119.8 . . ?
C4 C5 C8 116.6(3) . . ?
C6 C5 C4 119.6(3) . . ?
C6 C5 C8 123.8(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 C5 119.5(3) . . ?
C3 C4 H4 120.2 . . ?
C9 C8 C5 120.9(3) . . ?
C9 C8 C13 117.9(3) . . ?
C13 C8 C5 121.2(3) . . ?
F2 B1 O1 107.4(2) . . ?
F2 B1 N1 109.9(2) . . ?
O1 B1 N1 111.1(2) . . ?
F1 B1 F2 110.6(2) . . ?
F1 B1 O1 108.2(2) . . ?
F1 B1 N1 109.6(2) . . ?
C12 C13 C8 121.7(3) . . ?
C12 C13 H13 119.1 . . ?
C8 C13 H13 119.1 . . ?
C11 C10 N1 120.0(2) . . ?
C11 C10 C9 118.6(3) . . ?
C9 C10 N1 121.5(3) . . ?
F3 B2 F4 111.6(3) . . ?
F3 B2 O3 107.1(3) . . ?
F3 B2 N2 110.2(3) . . ?
F4 B2 O3 107.7(3) . . ?
F4 B2 N2 110.3(2) . . ?
O3 B2 N2 109.9(2) . . ?
C2 C7 H7 121.1 . . ?
C2 C7 C6 117.7(3) . . ?
C6 C7 H7 121.1 . . ?
C7 C2 C3 119.8(3) . . ?
C7 C2 C1 120.6(3) . . ?
C3 C2 C1 119.6(3) . . ?
C5 C6 C7 123.8(3) . . ?
C5 C6 H6 118.1 . . ?
C7 C6 H6 118.1 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
C4 C3 H3 120.2 . . ?
C2 C3 C4 119.5(3) . . ?
C2 C3 H3 120.2 . . ?
O3 C19 O4 117.4(3) . . ?
O3 C19 C18 123.8(3) . . ?
O4 C19 C18 118.8(3) . . ?
O2 C20 C21 105.7(2) . . ?
O2 C20 H20A 110.6 . . ?
O2 C20 H20B 110.6 . . ?
C21 C20 H20A 110.6 . . ?
C21 C20 H20B 110.6 . . ?
H20A C20 H20B 108.7 . . ?
F5 C1 F6 106.2(3) . . ?
F5 C1 F7 105.6(3) . . ?
F5 C1 C2 112.7(3) . . ?
F6 C1 F7 105.2(2) . . ?
F6 C1 C2 113.1(3) . . ?
F7 C1 C2 113.4(3) . . ?
O4 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
O4 C22 C23 110.9(3) . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
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 . . ?

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 C16 C17 N2 -0.2(4) . . . . ?
N1 C16 C17 C18 177.3(3) . . . . ?
C11 N2 C17 C16 -6.2(4) . . . . ?
C11 N2 C17 C18 176.3(3) . . . . ?
C11 N2 B2 F3 55.2(3) . . . . ?
C11 N2 B2 F4 -68.5(3) . . . . ?
C11 N2 B2 O3 173.0(2) . . . . ?
C11 C12 C13 C8 2.0(5) . . . . ?
C15 C16 C17 N2 -178.6(3) . . . . ?
C15 C16 C17 C18 -1.1(4) . . . . ?
N2 C11 C12 C13 -178.8(3) . . . . ?
N2 C11 C10 N1 -4.1(4) . . . . ?
N2 C11 C10 C9 176.0(3) . . . . ?
N2 C17 C18 C19 7.6(4) . . . . ?
C16 N1 B1 F2 -120.1(3) . . . . ?
C16 N1 B1 O1 -1.4(4) . . . . ?
C16 N1 B1 F1 118.1(3) . . . . ?
C16 N1 C10 C11 -2.3(4) . . . . ?
C16 N1 C10 C9 177.5(3) . . . . ?
C16 C15 C14 O1 1.0(5) . . . . ?
C16 C15 C14 O2 179.8(3) . . . . ?
C16 C17 C18 C19 -169.9(3) . . . . ?
C9 C8 C13 C12 -2.9(4) . . . . ?
C14 O1 B1 F2 123.6(3) . . . . ?
C14 O1 B1 F1 -116.9(3) . . . . ?
C14 O1 B1 N1 3.4(4) . . . . ?
C14 O2 C20 C21 179.5(3) . . . . ?
C14 C15 C16 N1 1.0(4) . . . . ?
C14 C15 C16 C17 179.3(3) . . . . ?
C12 C11 N2 C17 -170.9(3) . . . . ?
C12 C11 N2 B2 8.0(4) . . . . ?
C12 C11 C10 N1 175.2(3) . . . . ?
C12 C11 C10 C9 -4.7(4) . . . . ?
C17 N2 B2 F3 -126.0(3) . . . . ?
C17 N2 B2 F4 110.4(3) . . . . ?
C17 N2 B2 O3 -8.2(4) . . . . ?
C17 C18 C19 O3 0.0(5) . . . . ?
C17 C18 C19 O4 177.1(3) . . . . ?
C5 C4 C3 C2 0.5(5) . . . . ?
C5 C8 C13 C12 177.0(3) . . . . ?
C4 C5 C8 C9 161.8(3) . . . . ?
C4 C5 C8 C13 -18.1(4) . . . . ?
C4 C5 C6 C7 -1.5(5) . . . . ?
C8 C9 C10 N1 -176.1(3) . . . . ?
C8 C9 C10 C11 3.8(4) . . . . ?
C8 C5 C4 C3 -179.8(3) . . . . ?
C8 C5 C6 C7 179.1(3) . . . . ?
B1 O1 C14 O2 177.8(3) . . . . ?
B1 O1 C14 C15 -3.4(4) . . . . ?
B1 N1 C16 C15 -0.6(4) . . . . ?
B1 N1 C16 C17 -179.0(2) . . . . ?
B1 N1 C10 C11 -178.9(3) . . . . ?
B1 N1 C10 C9 1.0(4) . . . . ?
C10 N1 C16 C15 -177.2(3) . . . . ?
C10 N1 C16 C17 4.5(4) . . . . ?
C10 N1 B1 F2 56.5(3) . . . . ?
C10 N1 B1 O1 175.2(2) . . . . ?
C10 N1 B1 F1 -65.3(3) . . . . ?
C10 C11 N2 C17 8.4(4) . . . . ?
C10 C11 N2 B2 -172.7(3) . . . . ?
C10 C11 C12 C13 1.9(4) . . . . ?
C10 C9 C8 C5 -179.9(3) . . . . ?
C10 C9 C8 C13 0.0(4) . . . . ?
B2 O3 C19 O4 170.0(3) . . . . ?
B2 O3 C19 C18 -12.7(5) . . . . ?
B2 N2 C17 C16 175.0(3) . . . . ?
B2 N2 C17 C18 -2.5(4) . . . . ?
C7 C2 C3 C4 -1.0(5) . . . . ?
C7 C2 C1 F5 155.8(3) . . . . ?
C7 C2 C1 F6 35.3(4) . . . . ?
C7 C2 C1 F7 -84.3(4) . . . . ?
C2 C7 C6 C5 1.0(5) . . . . ?
C6 C5 C4 C3 0.8(5) . . . . ?
C6 C5 C8 C9 -18.8(4) . . . . ?
C6 C5 C8 C13 161.3(3) . . . . ?
C6 C7 C2 C3 0.3(5) . . . . ?
C6 C7 C2 C1 178.7(3) . . . . ?
C3 C2 C1 F5 -25.8(4) . . . . ?
C3 C2 C1 F6 -146.3(3) . . . . ?
C3 C2 C1 F7 94.1(3) . . . . ?
C19 O3 B2 F3 135.5(3) . . . . ?
C19 O3 B2 F4 -104.4(3) . . . . ?
C19 O3 B2 N2 15.8(4) . . . . ?
C19 O4 C22 C23 -84.0(4) . . . . ?
C20 O2 C14 O1 -2.8(4) . . . . ?
C20 O2 C14 C15 178.4(3) . . . . ?
C1 C2 C3 C4 -179.4(3) . . . . ?
C22 O4 C19 O3 3.5(4) . . . . ?
C22 O4 C19 C18 -173.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
