# Supplementary Information (SI) for ChemComm.
# 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_111-01-153_auto
_database_code_depnum_ccdc_archive 'CCDC 2371963'
loop_
_audit_author_name
_audit_author_address
'Hideaki Takano'
;Nagoya University
Japan
;
_audit_update_record             
;
2024-07-19 deposited with the CCDC.	2024-10-09 downloaded from the CCDC.
;
_audit_creation_date             2024-07-09
_audit_creation_method           
;
Olex2 1.5-ac6-018
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6920)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H13 B F2 N2 S'
_chemical_formula_sum            'C21 H13 B F2 N2 S'
_chemical_formula_weight         374.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNFBSCl
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'
S S 0.3331 0.5567 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   5.90570(10)
_cell_length_b                   15.6724(4)
_cell_length_c                   17.7952(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.537(2)
_cell_angle_gamma                90
_cell_volume                     1632.83(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5344
_cell_measurement_temperature    93.00(10)
_cell_measurement_theta_max      76.0400
_cell_measurement_theta_min      3.7810
_shelx_estimated_absorpt_T_max   0.897
_shelx_estimated_absorpt_T_min   0.683
_exptl_absorpt_coefficient_mu    2.021
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.113a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             768
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -9 -4 0.0604
0 9 5 0.0038
-2 -4 10 0.0444
1 -7 7 0.0460
-1 7 -7 0.0145
3 -2 -7 0.1002
-1 -5 10 0.0419
0 -1 11 0.0245
0 1 -11 0.0315
0 0 -12 0.0427
-2 -5 -8 0.0523
1 3 11 0.0155
3 -3 7 0.0670
-1 -2 -11 0.0362
-1 -1 -11 0.0352

_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.055
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.7904 -9.4112 -3.9458 0.1715 0.7080 -0.6851
0.1732 9.1193 4.9656 -0.2081 -0.8656 0.4555
-1.6706 -3.8789 9.9949 -0.9727 0.2318 -0.0089
1.1014 -7.2411 6.9110 -0.6435 0.1566 -0.7492
-0.9297 7.1629 -7.2813 0.6810 -0.1654 0.7134
3.2808 -1.5908 -6.9408 0.7028 -0.1645 -0.6921
-1.0266 -5.0723 9.8465 -0.9503 0.2274 -0.2127
0.0533 -1.1635 11.3510 -0.9355 -0.2778 -0.2183
-0.0763 1.2104 -11.3346 0.9339 0.2773 0.2256
0.4632 0.0932 -11.5449 0.9573 0.2851 0.0489
-1.9115 -4.6848 -7.6510 0.4207 0.8837 0.2050
0.6950 2.8106 10.5275 -0.7552 -0.6477 -0.1010
2.5897 -2.7443 6.8433 -0.4684 -0.4057 -0.7849
-0.5881 -1.7059 -10.9143 0.8142 0.5608 0.1503
-0.8845 -1.0156 -10.7306 0.7974 0.5487 0.2512

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9284
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         67.062
_diffrn_reflns_theta_min         3.773
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      93.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     36.00 110.00   0.50    1.53    --  106.23 -77.00  30.00  148
  2  ω     46.00  71.00   0.50    1.53    --  106.23 -70.00  39.00   50
  3  ω     36.00  62.00   0.50    1.53    --  106.23-125.00   0.00   52
  4  ω     87.00 112.00   0.50    1.53    --  106.23-125.00   0.00   50
  5  ω     44.00  86.00   0.50    1.53    --  106.23-125.00  30.00   84
  6  ω    -15.00  58.00   0.50    0.36    --   45.96 -70.00  39.00  146
  7  ω     92.00 175.00   0.50    1.53    --  106.23  30.00-120.00  166
  8  ω     99.00 176.00   0.50    1.53    --  106.23  45.00  90.00  154
  9  ω    104.00 168.00   0.50    1.53    --  106.23  45.00 120.00  128
 10  ω     91.00 178.00   0.50    1.53    --  106.23  70.00 170.00  174
 11  ω     26.00 116.00   0.50    0.36    --   45.96  70.00 170.00  180
 12  ω    -18.00   8.00   0.50    0.36    --  -45.96  70.00 170.00   52
 13  ω    -80.00 -32.00   0.50    1.53    -- -104.50  70.00 170.00   96
 14  ω    -66.00 -34.00   0.50    1.53    -- -104.50  61.00 150.00   64
 15  ω    -20.00  26.00   0.50    0.36    --  -45.96  19.00 -30.00   92
 16  ω    -12.00  28.00   0.50    0.36    --  -45.96  19.00-180.00   80
 17  ω    -65.00 -32.00   0.50    1.53    -- -104.50  61.00-150.00   66
 18  ω    -65.00 -33.00   0.50    1.53    -- -104.50  61.00 -60.00   64
 19  ω    -66.00 -41.00   0.50    1.53    -- -104.50  61.00   0.00   50
 20  ω   -163.00-136.00   0.50    1.53    -- -104.50 -70.00  39.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0534026000
_diffrn_orient_matrix_UB_12      0.0200561000
_diffrn_orient_matrix_UB_13      -0.0806116000
_diffrn_orient_matrix_UB_21      -0.1529428000
_diffrn_orient_matrix_UB_22      -0.0748931000
_diffrn_orient_matrix_UB_23      -0.0314342000
_diffrn_orient_matrix_UB_31      -0.2071525000
_diffrn_orient_matrix_UB_32      0.0604520000
_diffrn_orient_matrix_UB_33      -0.0120586000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2677
_reflns_number_total             2890
_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 1.171.43.113a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.113a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.113a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-018 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-018 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         2890
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0644
_refine_ls_restrained_S_all      1.205
_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)+(0.0208P)²+8.6349P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1611
_refine_ls_wR_factor_ref         0.1625
_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:
 C00A(H00A), C00B(H00B), C00C(H00C), C00E(H00E), C00F(H00F), C00I(H00I),
 C00J(H00J), C00K(H00K), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P),
 C00Q(H00Q)
;
_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
S001 S 0.31189(18) 0.40395(7) 0.53912(6) 0.0208(3) Uani 1 1 d . . . . .
F002 F 0.6892(4) 0.52521(15) 0.93885(13) 0.0227(6) Uani 1 1 d . . . . .
F003 F 0.9340(4) 0.63275(15) 0.92224(14) 0.0272(6) Uani 1 1 d . . . . .
N004 N 0.9376(5) 0.5091(2) 0.84200(19) 0.0150(7) Uani 1 1 d . . . . .
N005 N 0.6188(6) 0.6095(2) 0.82487(19) 0.0159(7) Uani 1 1 d . . . . .
C006 C 0.5479(7) 0.4539(3) 0.6649(2) 0.0154(8) Uani 1 1 d . . . . .
C007 C 0.2401(6) 0.6246(2) 0.6450(2) 0.0139(8) Uani 1 1 d . . . . .
C008 C 0.0742(7) 0.6947(2) 0.6209(2) 0.0155(8) Uani 1 1 d . . . . .
C009 C 0.6503(7) 0.5021(2) 0.7291(2) 0.0144(8) Uani 1 1 d . . . . .
C00A C 0.2615(7) 0.5613(3) 0.5938(2) 0.0169(8) Uani 1 1 d . . . . .
H00A H 0.185531 0.570498 0.544031 0.020 Uiso 1 1 calc R U . . .
C00B C 1.0361(7) 0.4223(3) 0.7506(2) 0.0179(9) Uani 1 1 d . . . . .
H00B H 1.033006 0.391323 0.704618 0.022 Uiso 1 1 calc R U . . .
C00C C 1.1465(6) 0.4768(3) 0.8658(2) 0.0173(8) Uani 1 1 d . . . . .
H00C H 1.234530 0.488863 0.913175 0.021 Uiso 1 1 calc R U . . .
C00D C 0.5399(7) 0.5748(2) 0.7553(2) 0.0142(8) Uani 1 1 d . . . . .
C00E C 0.4919(7) 0.6797(3) 0.8354(2) 0.0189(9) Uani 1 1 d . . . . .
H00E H 0.510918 0.714407 0.879555 0.023 Uiso 1 1 calc R U . . .
C00F C 0.5990(7) 0.3650(3) 0.6539(2) 0.0188(9) Uani 1 1 d . . . . .
H00F H 0.703261 0.333300 0.688398 0.023 Uiso 1 1 calc R U . . .
C00G C 0.3581(7) 0.6280(2) 0.7202(2) 0.0160(8) Uani 1 1 d . . . . .
C00H C 0.8620(7) 0.4757(2) 0.7707(2) 0.0163(8) Uani 1 1 d . . . . .
C00I C -0.1192(7) 0.7053(3) 0.6572(2) 0.0181(9) Uani 1 1 d . . . . .
H00I H -0.142259 0.669024 0.698231 0.022 Uiso 1 1 calc R U . . .
C00J C -0.2452(7) 0.8223(3) 0.5749(2) 0.0186(9) Uani 1 1 d . . . . .
H00J H -0.354677 0.865158 0.558725 0.022 Uiso 1 1 calc R U . . .
C00K C 0.1066(7) 0.7494(3) 0.5611(2) 0.0166(8) Uani 1 1 d . . . . .
H00K H 0.236304 0.742829 0.535203 0.020 Uiso 1 1 calc R U . . .
C00L C 0.3838(7) 0.4833(3) 0.6059(2) 0.0168(8) Uani 1 1 d . . . . .
C00M C 1.2135(7) 0.4232(3) 0.8103(2) 0.0192(9) Uani 1 1 d . . . . .
H00M H 1.353786 0.393032 0.812705 0.023 Uiso 1 1 calc R U . . .
C00N C -0.0525(7) 0.8136(3) 0.5397(2) 0.0185(9) Uani 1 1 d . . . . .
H00N H -0.027357 0.851829 0.500215 0.022 Uiso 1 1 calc R U . . .
C00O C 0.3324(7) 0.6936(3) 0.7733(2) 0.0175(8) Uani 1 1 d . . . . .
H00O H 0.224589 0.738905 0.766980 0.021 Uiso 1 1 calc R U . . .
C00P C -0.2783(7) 0.7681(3) 0.6341(2) 0.0200(9) Uani 1 1 d . . . . .
H00P H -0.410400 0.773985 0.658901 0.024 Uiso 1 1 calc R U . . .
C00Q C 0.4849(7) 0.3309(3) 0.5901(2) 0.0216(9) Uani 1 1 d . . . . .
H00Q H 0.499018 0.273176 0.575244 0.026 Uiso 1 1 calc R U . . .
B00R B 0.7986(8) 0.5693(3) 0.8863(3) 0.0167(9) 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
S001 C00L 1.735(4) . ?
S001 C00Q 1.712(4) . ?
F002 B00R 1.389(5) . ?
F003 B00R 1.380(5) . ?
N004 C00C 1.349(5) . ?
N004 C00H 1.391(5) . ?
N004 B00R 1.534(6) . ?
N005 C00D 1.377(5) . ?
N005 C00E 1.358(5) . ?
N005 B00R 1.554(5) . ?
C006 C009 1.436(6) . ?
C006 C00F 1.445(6) . ?
C006 C00L 1.409(6) . ?
C007 C008 1.498(5) . ?
C007 C00A 1.363(6) . ?
C007 C00G 1.426(6) . ?
C008 C00I 1.394(6) . ?
C008 C00K 1.399(6) . ?
C009 C00D 1.421(6) . ?
C009 C00H 1.428(6) . ?
C00A C00L 1.422(6) . ?
C00B C00H 1.407(6) . ?
C00B C00M 1.390(6) . ?
C00C C00M 1.393(6) . ?
C00D C00G 1.436(6) . ?
C00E C00O 1.372(6) . ?
C00F C00Q 1.352(6) . ?
C00G C00O 1.417(6) . ?
C00I C00P 1.384(6) . ?
C00J C00N 1.375(6) . ?
C00J C00P 1.389(6) . ?
C00K C00N 1.395(6) . ?

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
C00Q S001 C00L 92.3(2) . . ?
C00C N004 C00H 108.4(3) . . ?
C00C N004 B00R 126.7(3) . . ?
C00H N004 B00R 124.8(3) . . ?
C00D N005 B00R 126.3(3) . . ?
C00E N005 C00D 108.4(3) . . ?
C00E N005 B00R 124.8(3) . . ?
C009 C006 C00F 122.8(4) . . ?
C00L C006 C009 126.7(4) . . ?
C00L C006 C00F 110.5(4) . . ?
C00A C007 C008 117.2(3) . . ?
C00A C007 C00G 125.3(4) . . ?
C00G C007 C008 117.5(3) . . ?
C00I C008 C007 120.0(4) . . ?
C00I C008 C00K 118.8(4) . . ?
C00K C008 C007 121.2(4) . . ?
C00D C009 C006 121.3(4) . . ?
C00D C009 C00H 118.1(4) . . ?
C00H C009 C006 120.6(4) . . ?
C007 C00A C00L 127.8(4) . . ?
C00M C00B C00H 107.6(4) . . ?
N004 C00C C00M 109.7(4) . . ?
N005 C00D C009 119.7(4) . . ?
N005 C00D C00G 107.9(3) . . ?
C009 C00D C00G 132.3(4) . . ?
N005 C00E C00O 110.5(4) . . ?
C00Q C00F C006 113.8(4) . . ?
C007 C00G C00D 129.1(4) . . ?
C00O C00G C007 124.8(4) . . ?
C00O C00G C00D 105.8(3) . . ?
N004 C00H C009 121.2(4) . . ?
N004 C00H C00B 107.3(3) . . ?
C00B C00H C009 131.3(4) . . ?
C00P C00I C008 120.9(4) . . ?
C00N C00J C00P 119.4(4) . . ?
C00N C00K C008 119.7(4) . . ?
C006 C00L S001 111.0(3) . . ?
C006 C00L C00A 132.9(4) . . ?
C00A C00L S001 116.0(3) . . ?
C00B C00M C00C 107.0(4) . . ?
C00J C00N C00K 121.0(4) . . ?
C00E C00O C00G 107.4(4) . . ?
C00I C00P C00J 120.2(4) . . ?
C00F C00Q S001 112.3(3) . . ?
F002 B00R N004 111.6(3) . . ?
F002 B00R N005 109.9(3) . . ?
F003 B00R F002 109.8(3) . . ?
F003 B00R N004 111.4(4) . . ?
F003 B00R N005 109.5(3) . . ?
N004 B00R N005 104.5(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.359
_oxdiff_exptl_absorpt_empirical_full_min 0.832
####################################################################### 
# 
# 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_154annulation_auto
_database_code_depnum_ccdc_archive 'CCDC 2371964'
loop_
_audit_author_name
_audit_author_address
'Hideaki Takano'
;Nagoya University
Japan
;
_audit_update_record             
;
2024-07-19 deposited with the CCDC.	2024-10-09 downloaded from the CCDC.
;
_audit_creation_date             2024-07-09
_audit_creation_method           
;
Olex2 1.5-ac6-018
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6920)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H13 B F2 N2 S'
_chemical_formula_sum            'C21 H13 B F2 N2 S'
_chemical_formula_weight         374.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNBFS
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'
S S 0.3331 0.5567 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.6699(2)
_cell_length_b                   10.8486(2)
_cell_length_c                   14.0687(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.763(2)
_cell_angle_gamma                90
_cell_volume                     1654.18(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6124
_cell_measurement_temperature    92.99(10)
_cell_measurement_theta_max      73.6660
_cell_measurement_theta_min      4.2130
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.741
_exptl_absorpt_coefficient_mu    1.995
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.113a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             768
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 5 1 0.0821
1 -1 -9 0.0530
-7 -3 3 0.0670
-3 7 2 0.0838
7 2 -3 0.0752
3 7 0 0.0850
8 0 -4 0.0606
-8 0 4 0.0521
0 7 1 0.0849
1 -7 -1 0.0635
3 6 0 0.0810
7 -1 -2 0.0495
5 4 1 0.0632
4 1 5 0.0292
-1 5 6 0.0643
2 0 7 0.0034
0 0 9 0.0104
-2 -1 -7 0.0290
2 -4 -7 0.0592

_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.8937 5.3461 1.4750 -0.0465 -0.2122 -0.9761
0.8411 -0.5727 -8.7756 -0.2245 -0.9373 0.2666
-7.0636 -2.5346 3.2954 -0.9145 0.2194 -0.3399
-2.5713 6.5508 2.3451 0.3463 -0.0784 -0.9349
7.1513 2.3106 -3.3754 0.9026 -0.2167 0.3719
2.5414 6.5983 -0.3140 0.8458 -0.1994 -0.4949
7.5568 0.0248 -3.9373 0.7342 -0.1778 0.6552
-7.5561 0.0463 3.9478 -0.7277 0.1763 -0.6629
-0.0098 6.9865 1.0760 0.6340 -0.1478 -0.7591
0.5168 -6.9664 -1.3374 -0.5830 0.1354 0.8011
3.1959 6.2551 0.1076 0.9031 -0.1156 -0.4136
7.3161 -1.2088 -1.6182 0.6721 0.1225 0.7303
5.3417 3.9409 1.3030 0.9828 0.1839 -0.0181
4.3526 1.3243 4.8122 0.7536 0.6451 0.1258
-1.3602 5.3003 5.9793 0.4871 0.4220 -0.7646
1.7103 0.0593 7.4989 0.4290 0.9033 0.0091
-0.2912 -0.0424 8.6048 0.2283 0.9611 -0.1554
-2.1853 -0.6450 -7.1081 -0.5211 -0.8535 0.0094
2.0415 -4.2543 -7.2710 -0.3598 -0.5837 0.7279

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10472
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.054
_diffrn_reflns_theta_max         67.054
_diffrn_reflns_theta_min         4.225
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      92.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  43.00   0.50    0.05    --   46.21 -55.00 -95.00  138
  2  ω     33.00  68.00   0.50    0.20    --  106.23 -55.00 -95.00   70
  3  ω     40.00  66.00   0.50    0.20    --  106.23 -61.00  30.00   52
  4  ω     33.00  61.00   0.50    0.20    --  106.23 -61.00  60.00   56
  5  ω     36.00  69.00   0.50    0.20    --  106.23 -61.00 150.00   66
  6  ω    109.00 178.00   0.50    0.20    --  106.23  45.00 150.00  138
  7  ω    148.00 178.00   0.50    0.20    --  106.23  55.00  47.00   60
  8  ω     36.00  79.00   0.50    0.20    --  106.23 -95.00   0.00   86
  9  ω     51.00 118.00   0.50    0.05    --   46.21  55.00  47.00  134
 10  ω    -14.00  27.00   0.50    0.05    --  -46.21  55.00  47.00   82
 11  ω    -21.00  29.00   0.50    0.05    --  -46.21  19.00  30.00  100
 12  ω    -21.00  28.00   0.50    0.05    --  -46.21  19.00-150.00   98
 13  ω    -96.00 -44.00   0.50    0.20    -- -104.50  77.00-120.00  104
 14  ω    -65.00 -39.00   0.50    0.20    -- -104.50  61.00-180.00   52
 15  ω    -64.00 -36.00   0.50    0.20    -- -104.50  61.00-150.00   56
 16  ω    -64.00 -39.00   0.50    0.20    -- -104.50  61.00 -90.00   50
 17  ω    -57.00 -31.00   0.50    0.20    -- -104.50  55.00  47.00   52
 18  ω    -60.00 -35.00   0.50    0.20    -- -104.50  61.00  90.00   50
 19  ω    -95.00 -43.00   0.50    0.20    -- -104.50 125.00  60.00  104
 20  ω   -174.00 -90.00   0.50    0.20    -- -104.50 -55.00 -95.00  168
 21  ω   -172.00-131.00   0.50    0.20    -- -104.50 -61.00   0.00   82
 22  ω   -174.00 -92.00   0.50    0.20    -- -104.50 -45.00 -30.00  164
 23  ω   -116.00 -91.00   0.50    0.20    -- -104.50 -61.00   0.00   50
 24  ω    -97.00 -65.00   0.50    0.05    --  -46.21 -55.00 -95.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1129086000
_diffrn_orient_matrix_UB_12      0.0861595000
_diffrn_orient_matrix_UB_13      0.0307760000
_diffrn_orient_matrix_UB_21      0.0353162000
_diffrn_orient_matrix_UB_22      -0.0384577000
_diffrn_orient_matrix_UB_23      0.1127015000
_diffrn_orient_matrix_UB_31      0.0787668000
_diffrn_orient_matrix_UB_32      -0.1060944000
_diffrn_orient_matrix_UB_33      -0.0159113000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2640
_reflns_number_total             2941
_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 1.171.43.113a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.113a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.113a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-018 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-018 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         2941
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0320
_refine_ls_restrained_S_all      1.043
_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)+(0.0473P)²+0.8089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0875
_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:
 C14(H14), C6(H6), C18(H18), C25(H25), C19(H19), C4(H4), C5(H5), C21(H21),
 C24(H24), C22(H22), C12(H12), C10(H10), C23(H23)
;
_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
S11 S 0.16871(4) 0.74394(3) 0.40756(3) 0.02072(13) Uani 1 1 d . . . . .
F26 F 0.38225(8) 0.11217(8) 0.55732(7) 0.0228(2) Uani 1 1 d . . . . .
F27 F 0.30281(9) 0.01745(8) 0.40342(8) 0.0260(2) Uani 1 1 d . . . . .
N3 N 0.19755(12) 0.19749(12) 0.42889(10) 0.0160(3) Uani 1 1 d . . . . .
N1 N 0.39722(11) 0.21630(11) 0.41157(10) 0.0156(3) Uani 1 1 d . . . . .
C8 C 0.26977(13) 0.39773(13) 0.39109(11) 0.0140(3) Uani 1 1 d . . . . .
C17 C 0.37713(14) 0.34130(13) 0.38935(11) 0.0142(3) Uani 1 1 d . . . . .
C16 C 0.47957(13) 0.38581(13) 0.36480(11) 0.0150(3) Uani 1 1 d . . . . .
C7 C 0.17418(14) 0.32023(14) 0.39992(11) 0.0159(3) Uani 1 1 d . . . . .
C13 C 0.32347(14) 0.62154(13) 0.35458(11) 0.0166(3) Uani 1 1 d . . . . .
C20 C 0.60899(14) 0.52289(13) 0.30077(12) 0.0159(3) Uani 1 1 d . . . . .
C14 C 0.42736(14) 0.60687(13) 0.32436(11) 0.0167(3) Uani 1 1 d . . . . .
H14 H 0.449392 0.678410 0.296088 0.020 Uiso 1 1 calc R U . . .
C9 C 0.25460(14) 0.53083(14) 0.38790(11) 0.0159(3) Uani 1 1 d . . . . .
C15 C 0.49921(14) 0.50621(14) 0.32997(11) 0.0157(3) Uani 1 1 d . . . . .
C6 C 0.04822(14) 0.34133(15) 0.37885(12) 0.0196(3) Uani 1 1 d . . . . .
H6 H 0.005490 0.416785 0.356175 0.024 Uiso 1 1 calc R U . . .
C18 C 0.50518(14) 0.18441(14) 0.40475(12) 0.0173(3) Uani 1 1 d . . . . .
H18 H 0.540518 0.104342 0.418229 0.021 Uiso 1 1 calc R U . . .
C25 C 0.62919(14) 0.44884(14) 0.22744(12) 0.0186(3) Uani 1 1 d . . . . .
H25 H 0.572256 0.385077 0.195164 0.022 Uiso 1 1 calc R U . . .
C19 C 0.55762(14) 0.28454(14) 0.37534(12) 0.0176(3) Uani 1 1 d . . . . .
H19 H 0.633129 0.284556 0.364279 0.021 Uiso 1 1 calc R U . . .
C4 C 0.09151(14) 0.14586(15) 0.42818(12) 0.0199(3) Uani 1 1 d . . . . .
H4 H 0.083026 0.062937 0.446263 0.024 Uiso 1 1 calc R U . . .
C5 C -0.00271(15) 0.23220(15) 0.39710(13) 0.0218(3) Uani 1 1 d . . . . .
H5 H -0.086117 0.219293 0.389684 0.026 Uiso 1 1 calc R U . . .
C21 C 0.69348(15) 0.61652(14) 0.34650(12) 0.0195(3) Uani 1 1 d . . . . .
H21 H 0.680343 0.669351 0.395355 0.023 Uiso 1 1 calc R U . . .
C24 C 0.73122(16) 0.46697(15) 0.20097(13) 0.0228(4) Uani 1 1 d . . . . .
H24 H 0.743411 0.416230 0.150493 0.027 Uiso 1 1 calc R U . . .
C22 C 0.79681(15) 0.63300(15) 0.32104(14) 0.0242(4) Uani 1 1 d . . . . .
H22 H 0.854982 0.695521 0.354012 0.029 Uiso 1 1 calc R U . . .
C12 C 0.28129(15) 0.73956(14) 0.35862(12) 0.0197(3) Uani 1 1 d . . . . .
H12 H 0.311997 0.810563 0.336408 0.024 Uiso 1 1 calc R U . . .
C10 C 0.16962(14) 0.58881(14) 0.42113(12) 0.0192(3) Uani 1 1 d . . . . .
H10 H 0.117779 0.545940 0.448455 0.023 Uiso 1 1 calc R U . . .
C23 C 0.81539(15) 0.55913(15) 0.24817(14) 0.0251(4) Uani 1 1 d . . . . .
H23 H 0.885583 0.571384 0.230428 0.030 Uiso 1 1 calc R U . . .
B2 B 0.32083(16) 0.13062(15) 0.45242(14) 0.0171(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S11 C12 1.6949(17) . ?
S11 C10 1.6932(16) . ?
F26 B2 1.396(2) . ?
F27 B2 1.385(2) . ?
N3 C7 1.390(2) . ?
N3 C4 1.355(2) . ?
N3 B2 1.534(2) . ?
N1 C17 1.3919(19) . ?
N1 C18 1.344(2) . ?
N1 B2 1.539(2) . ?
C8 C17 1.403(2) . ?
C8 C7 1.439(2) . ?
C8 C9 1.454(2) . ?
C17 C16 1.445(2) . ?
C16 C15 1.443(2) . ?
C16 C19 1.400(2) . ?
C7 C6 1.406(2) . ?
C13 C14 1.435(2) . ?
C13 C9 1.454(2) . ?
C13 C12 1.380(2) . ?
C20 C15 1.494(2) . ?
C20 C25 1.395(2) . ?
C20 C21 1.396(2) . ?
C14 C15 1.361(2) . ?
C9 C10 1.393(2) . ?
C6 C5 1.391(2) . ?
C18 C19 1.383(2) . ?
C25 C24 1.387(2) . ?
C4 C5 1.386(2) . ?
C21 C22 1.391(2) . ?
C24 C23 1.386(3) . ?
C22 C23 1.380(3) . ?

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
C10 S11 C12 92.56(8) . . ?
C7 N3 B2 125.65(12) . . ?
C4 N3 C7 108.33(13) . . ?
C4 N3 B2 125.95(13) . . ?
C17 N1 B2 126.84(13) . . ?
C18 N1 C17 108.61(13) . . ?
C18 N1 B2 124.01(13) . . ?
C17 C8 C7 118.21(13) . . ?
C17 C8 C9 122.17(14) . . ?
C7 C8 C9 119.59(13) . . ?
N1 C17 C8 119.90(13) . . ?
N1 C17 C16 107.09(12) . . ?
C8 C17 C16 132.98(14) . . ?
C15 C16 C17 129.31(14) . . ?
C19 C16 C17 106.02(13) . . ?
C19 C16 C15 124.58(14) . . ?
N3 C7 C8 120.74(13) . . ?
N3 C7 C6 107.09(13) . . ?
C6 C7 C8 132.07(14) . . ?
C14 C13 C9 130.50(14) . . ?
C12 C13 C14 117.94(14) . . ?
C12 C13 C9 111.49(14) . . ?
C25 C20 C15 122.07(14) . . ?
C25 C20 C21 118.42(15) . . ?
C21 C20 C15 119.51(14) . . ?
C15 C14 C13 129.94(14) . . ?
C8 C9 C13 127.36(14) . . ?
C10 C9 C8 122.13(14) . . ?
C10 C9 C13 110.48(13) . . ?
C16 C15 C20 117.60(13) . . ?
C14 C15 C16 125.02(14) . . ?
C14 C15 C20 117.35(13) . . ?
C5 C6 C7 107.90(14) . . ?
N1 C18 C19 110.46(13) . . ?
C24 C25 C20 120.95(15) . . ?
C18 C19 C16 107.79(14) . . ?
N3 C4 C5 109.79(14) . . ?
C4 C5 C6 106.87(14) . . ?
C22 C21 C20 120.44(15) . . ?
C23 C24 C25 120.00(16) . . ?
C23 C22 C21 120.44(15) . . ?
C13 C12 S11 112.62(13) . . ?
C9 C10 S11 112.72(12) . . ?
C22 C23 C24 119.73(16) . . ?
F26 B2 N3 111.65(13) . . ?
F26 B2 N1 109.88(13) . . ?
F27 B2 F26 108.83(13) . . ?
F27 B2 N3 110.77(13) . . ?
F27 B2 N1 110.58(13) . . ?
N3 B2 N1 105.10(12) . . ?

_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 1.298
_oxdiff_exptl_absorpt_empirical_full_min 0.815
####################################################################### 
# 
# 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_111-01-060_autored
_database_code_depnum_ccdc_archive 'CCDC 2371965'
loop_
_audit_author_name
_audit_author_address
'Hideaki Takano'
;Nagoya University
Japan
;
_audit_update_record             
;
2024-07-19 deposited with the CCDC.	2024-10-09 downloaded from the CCDC.
;
_audit_creation_date             2024-07-10
_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         'C23 H15 B F2 N2'
_chemical_formula_sum            'C23 H15 B F2 N2'
_chemical_formula_weight         368.18
_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'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   5.8694(2)
_cell_length_b                   16.1821(4)
_cell_length_c                   17.7533(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.915(3)
_cell_angle_gamma                90
_cell_volume                     1670.13(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10464
_cell_measurement_temperature    93
_cell_measurement_theta_max      30.7510
_cell_measurement_theta_min      2.3110
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.972
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.286
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.207
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.877
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15012
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.967
_diffrn_reflns_theta_min         2.316
_diffrn_ambient_temperature      93
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Rigaku Saturn-N'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50   20.00    --  -20.00  45.00   0.00  360
  2  ω   -110.00  70.00   0.50   20.00    --  -20.00  45.00  90.00  360
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku VariMax Saturn'
_diffrn_measurement_method       'omega scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0326630000
_diffrn_orient_matrix_UB_12      -0.0140036000
_diffrn_orient_matrix_UB_13      0.0378041000
_diffrn_orient_matrix_UB_21      -0.0286561000
_diffrn_orient_matrix_UB_22      0.0391578000
_diffrn_orient_matrix_UB_23      0.0140003000
_diffrn_orient_matrix_UB_31      -0.1140361000
_diffrn_orient_matrix_UB_32      -0.0138360000
_diffrn_orient_matrix_UB_33      0.0013472000
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating-anode X-ray tubee'
_diffrn_source_target            Mo
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3949
_reflns_number_total             4657
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4657
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0449
_refine_ls_restrained_S_all      1.136
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1415
_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
2.a Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00D(H00D), C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I),
 C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O),
 C00P(H00P), C00Q(H00Q), C00R(H00R)
;
_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
F001 F 0.31062(14) 0.47218(4) 0.06076(4) 0.02117(19) Uani 1 1 d . . . . .
F002 F 0.06207(14) 0.36737(4) 0.07278(4) 0.0253(2) Uani 1 1 d . . . . .
N003 N 0.38178(18) 0.38461(6) 0.17132(5) 0.0150(2) Uani 1 1 d . . . . .
N004 N 0.06386(18) 0.48278(6) 0.15882(6) 0.0152(2) Uani 1 1 d . . . . .
C005 C 0.4631(2) 0.41531(7) 0.24235(6) 0.0137(2) Uani 1 1 d . . . . .
C006 C 0.3588(2) 0.48538(7) 0.27059(6) 0.0130(2) Uani 1 1 d . . . . .
C007 C 0.4679(2) 0.53249(7) 0.33606(6) 0.0134(2) Uani 1 1 d . . . . .
C008 C 0.1454(2) 0.51278(7) 0.23071(6) 0.0141(2) Uani 1 1 d . . . . .
C009 C 0.6203(2) 0.50010(7) 0.39830(7) 0.0144(2) Uani 1 1 d . . . . .
C00A C 0.6432(2) 0.36166(7) 0.27579(7) 0.0140(2) Uani 1 1 d . . . . .
C00B C 0.7554(2) 0.36148(7) 0.35252(7) 0.0139(2) Uani 1 1 d . . . . .
C00C C 0.7270(2) 0.41983(7) 0.40568(7) 0.0158(3) Uani 1 1 d . . . . .
H00C H 0.787835 0.405078 0.456255 0.019 Uiso 1 1 calc R U . . .
C00D C 0.6635(2) 0.29938(7) 0.22151(7) 0.0174(3) Uani 1 1 d . . . . .
H00D H 0.767559 0.254112 0.227120 0.021 Uiso 1 1 calc R U . . .
C00E C 0.9189(2) 0.29238(7) 0.37558(6) 0.0144(2) Uani 1 1 d . . . . .
C00F C 0.8855(2) 0.23779(7) 0.43400(7) 0.0158(2) Uani 1 1 d . . . . .
H00F H 0.754500 0.243522 0.459590 0.019 Uiso 1 1 calc R U . . .
C00G C 1.1131(2) 0.28311(7) 0.33884(7) 0.0167(3) Uani 1 1 d . . . . .
H00G H 1.136163 0.319369 0.298490 0.020 Uiso 1 1 calc R U . . .
C00H C -0.2058(2) 0.56724(8) 0.19327(7) 0.0187(3) Uani 1 1 d . . . . .
H00H H -0.344509 0.597862 0.191596 0.022 Uiso 1 1 calc R U . . .
C00I C 1.2376(2) 0.16711(7) 0.41894(7) 0.0172(3) Uani 1 1 d . . . . .
H00I H 1.346559 0.124770 0.433995 0.021 Uiso 1 1 calc R U . . .
C00J C 1.2723(2) 0.22139(8) 0.36080(7) 0.0174(3) Uani 1 1 d . . . . .
H00J H 1.405323 0.216154 0.336122 0.021 Uiso 1 1 calc R U . . .
C00K C 0.4217(2) 0.61873(7) 0.33645(7) 0.0164(3) Uani 1 1 d . . . . .
H00K H 0.329323 0.642275 0.293672 0.020 Uiso 1 1 calc R U . . .
C00L C 0.5050(2) 0.31631(7) 0.15906(7) 0.0176(3) Uani 1 1 d . . . . .
H00L H 0.484615 0.284562 0.113619 0.021 Uiso 1 1 calc R U . . .
C00M C -0.0277(2) 0.56478(7) 0.25276(7) 0.0170(3) Uani 1 1 d . . . . .
H00M H -0.022265 0.592896 0.299950 0.020 Uiso 1 1 calc R U . . .
C00N C 0.5048(2) 0.66947(8) 0.39593(7) 0.0190(3) Uani 1 1 d . . . . .
H00N H 0.473901 0.727104 0.393283 0.023 Uiso 1 1 calc R U . . .
C00O C 0.6915(2) 0.55326(8) 0.46070(7) 0.0173(3) Uani 1 1 d . . . . .
H00O H 0.781779 0.530890 0.504477 0.021 Uiso 1 1 calc R U . . .
C00P C -0.1437(2) 0.51626(8) 0.13606(7) 0.0181(3) Uani 1 1 d . . . . .
H00P H -0.234313 0.506678 0.088270 0.022 Uiso 1 1 calc R U . . .
C00Q C 0.6353(2) 0.63563(8) 0.46048(7) 0.0191(3) Uani 1 1 d . . . . .
H00Q H 0.684444 0.669197 0.503569 0.023 Uiso 1 1 calc R U . . .
C00R C 1.0436(2) 0.17508(7) 0.45476(7) 0.0180(3) Uani 1 1 d . . . . .
H00R H 1.018327 0.137414 0.493811 0.022 Uiso 1 1 calc R U . . .
B00S B 0.2013(3) 0.42666(8) 0.11196(8) 0.0171(3) 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
F001 B00S 1.3931(15) . ?
F002 B00S 1.3842(15) . ?
N003 C005 1.3780(14) . ?
N003 C00L 1.3549(15) . ?
N003 B00S 1.5453(17) . ?
N004 C008 1.3876(14) . ?
N004 C00P 1.3434(16) . ?
N004 B00S 1.5339(17) . ?
C005 C006 1.4130(16) . ?
C005 C00A 1.4322(16) . ?
C006 C007 1.4620(15) . ?
C006 C008 1.4219(17) . ?
C007 C009 1.4226(16) . ?
C007 C00K 1.4217(16) . ?
C008 C00M 1.4153(17) . ?
C009 C00C 1.4400(16) . ?
C009 C00O 1.4192(16) . ?
C00A C00B 1.4290(16) . ?
C00A C00D 1.4107(16) . ?
C00B C00C 1.3614(16) . ?
C00B C00E 1.4936(16) . ?
C00C H00C 0.9500 . ?
C00D H00D 0.9500 . ?
C00D C00L 1.3732(17) . ?
C00E C00F 1.3966(16) . ?
C00E C00G 1.3968(17) . ?
C00F H00F 0.9500 . ?
C00F C00R 1.3901(17) . ?
C00G H00G 0.9500 . ?
C00G C00J 1.3869(17) . ?
C00H H00H 0.9500 . ?
C00H C00M 1.3807(19) . ?
C00H C00P 1.3955(18) . ?
C00I H00I 0.9500 . ?
C00I C00J 1.3915(17) . ?
C00I C00R 1.3847(18) . ?
C00J H00J 0.9500 . ?
C00K H00K 0.9500 . ?
C00K C00N 1.3731(17) . ?
C00L H00L 0.9500 . ?
C00M H00M 0.9500 . ?
C00N H00N 0.9500 . ?
C00N C00Q 1.3995(18) . ?
C00O H00O 0.9500 . ?
C00O C00Q 1.3730(17) . ?
C00P H00P 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C005 N003 B00S 125.72(10) . . ?
C00L N003 C005 108.40(10) . . ?
C00L N003 B00S 125.50(10) . . ?
C008 N004 B00S 124.43(10) . . ?
C00P N004 C008 108.63(10) . . ?
C00P N004 B00S 126.75(10) . . ?
N003 C005 C006 120.10(11) . . ?
N003 C005 C00A 107.69(10) . . ?
C006 C005 C00A 132.11(11) . . ?
C005 C006 C007 122.47(11) . . ?
C005 C006 C008 117.94(10) . . ?
C008 C006 C007 119.51(10) . . ?
C009 C007 C006 125.81(10) . . ?
C00K C007 C006 116.92(10) . . ?
C00K C007 C009 117.25(10) . . ?
N004 C008 C006 121.17(11) . . ?
N004 C008 C00M 107.01(10) . . ?
C00M C008 C006 131.63(11) . . ?
C007 C009 C00C 128.46(11) . . ?
C00O C009 C007 117.97(11) . . ?
C00O C009 C00C 113.46(11) . . ?
C00B C00A C005 127.83(10) . . ?
C00D C00A C005 106.07(10) . . ?
C00D C00A C00B 125.35(11) . . ?
C00A C00B C00E 117.19(10) . . ?
C00C C00B C00A 125.10(11) . . ?
C00C C00B C00E 117.70(10) . . ?
C009 C00C H00C 114.5 . . ?
C00B C00C C009 130.98(11) . . ?
C00B C00C H00C 114.5 . . ?
C00A C00D H00D 126.3 . . ?
C00L C00D C00A 107.30(11) . . ?
C00L C00D H00D 126.3 . . ?
C00F C00E C00B 121.76(11) . . ?
C00G C00E C00B 119.16(10) . . ?
C00G C00E C00F 119.07(11) . . ?
C00E C00F H00F 119.9 . . ?
C00R C00F C00E 120.12(11) . . ?
C00R C00F H00F 119.9 . . ?
C00E C00G H00G 119.7 . . ?
C00J C00G C00E 120.51(11) . . ?
C00J C00G H00G 119.7 . . ?
C00M C00H H00H 126.5 . . ?
C00M C00H C00P 107.06(11) . . ?
C00P C00H H00H 126.5 . . ?
C00J C00I H00I 120.1 . . ?
C00R C00I H00I 120.1 . . ?
C00R C00I C00J 119.70(11) . . ?
C00G C00J C00I 120.08(11) . . ?
C00G C00J H00J 120.0 . . ?
C00I C00J H00J 120.0 . . ?
C007 C00K H00K 118.6 . . ?
C00N C00K C007 122.88(11) . . ?
C00N C00K H00K 118.6 . . ?
N003 C00L C00D 110.51(11) . . ?
N003 C00L H00L 124.7 . . ?
C00D C00L H00L 124.7 . . ?
C008 C00M H00M 126.2 . . ?
C00H C00M C008 107.60(11) . . ?
C00H C00M H00M 126.2 . . ?
C00K C00N H00N 120.3 . . ?
C00K C00N C00Q 119.48(12) . . ?
C00Q C00N H00N 120.3 . . ?
C009 C00O H00O 118.6 . . ?
C00Q C00O C009 122.79(11) . . ?
C00Q C00O H00O 118.6 . . ?
N004 C00P C00H 109.66(11) . . ?
N004 C00P H00P 125.2 . . ?
C00H C00P H00P 125.2 . . ?
C00N C00Q H00Q 120.5 . . ?
C00O C00Q C00N 119.10(11) . . ?
C00O C00Q H00Q 120.5 . . ?
C00F C00R H00R 119.8 . . ?
C00I C00R C00F 120.49(11) . . ?
C00I C00R H00R 119.8 . . ?
F001 B00S N003 110.11(11) . . ?
F001 B00S N004 111.40(10) . . ?
F002 B00S F001 109.37(10) . . ?
F002 B00S N003 109.84(10) . . ?
F002 B00S N004 111.38(11) . . ?
N004 B00S N003 104.66(9) . . ?

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
N003 C005 C006 C007 -164.97(10) . . . . ?
N003 C005 C006 C008 11.66(16) . . . . ?
N003 C005 C00A C00B -170.10(11) . . . . ?
N003 C005 C00A C00D 0.29(13) . . . . ?
N004 C008 C00M C00H -1.87(13) . . . . ?
C005 N003 C00L C00D 1.63(14) . . . . ?
C005 N003 B00S F001 95.50(14) . . . . ?
C005 N003 B00S F002 -144.00(11) . . . . ?
C005 N003 B00S N004 -24.33(16) . . . . ?
C005 C006 C007 C009 -30.22(18) . . . . ?
C005 C006 C007 C00K 148.08(11) . . . . ?
C005 C006 C008 N004 -12.49(16) . . . . ?
C005 C006 C008 C00M 161.62(12) . . . . ?
C005 C00A C00B C00C -8.1(2) . . . . ?
C005 C00A C00B C00E 172.78(11) . . . . ?
C005 C00A C00D C00L 0.67(14) . . . . ?
C006 C005 C00A C00B 6.1(2) . . . . ?
C006 C005 C00A C00D 176.49(12) . . . . ?
C006 C007 C009 C00C 10.3(2) . . . . ?
C006 C007 C009 C00O -173.67(11) . . . . ?
C006 C007 C00K C00N 177.05(12) . . . . ?
C006 C008 C00M C00H -176.60(12) . . . . ?
C007 C006 C008 N004 164.24(10) . . . . ?
C007 C006 C008 C00M -21.65(19) . . . . ?
C007 C009 C00C C00B 16.5(2) . . . . ?
C007 C009 C00O C00Q -5.68(19) . . . . ?
C007 C00K C00N C00Q -1.95(19) . . . . ?
C008 N004 C00P C00H -1.59(14) . . . . ?
C008 N004 B00S F001 -95.78(13) . . . . ?
C008 N004 B00S F002 141.81(11) . . . . ?
C008 N004 B00S N003 23.19(15) . . . . ?
C008 C006 C007 C009 153.20(12) . . . . ?
C008 C006 C007 C00K -28.49(16) . . . . ?
C009 C007 C00K C00N -4.49(18) . . . . ?
C009 C00O C00Q C00N -0.79(19) . . . . ?
C00A C005 C006 C007 19.2(2) . . . . ?
C00A C005 C006 C008 -164.16(12) . . . . ?
C00A C00B C00C C009 -12.5(2) . . . . ?
C00A C00B C00E C00F -119.75(12) . . . . ?
C00A C00B C00E C00G 61.61(15) . . . . ?
C00A C00D C00L N003 -1.43(15) . . . . ?
C00B C00A C00D C00L 171.37(11) . . . . ?
C00B C00E C00F C00R -178.87(11) . . . . ?
C00B C00E C00G C00J 177.68(11) . . . . ?
C00C C009 C00O C00Q 170.94(12) . . . . ?
C00C C00B C00E C00F 61.10(15) . . . . ?
C00C C00B C00E C00G -117.54(13) . . . . ?
C00D C00A C00B C00C -176.80(12) . . . . ?
C00D C00A C00B C00E 4.12(18) . . . . ?
C00E C00B C00C C009 166.62(12) . . . . ?
C00E C00F C00R C00I 1.32(18) . . . . ?
C00E C00G C00J C00I 1.14(18) . . . . ?
C00F C00E C00G C00J -0.99(18) . . . . ?
C00G C00E C00F C00R -0.24(17) . . . . ?
C00J C00I C00R C00F -1.17(18) . . . . ?
C00K C007 C009 C00C -168.01(12) . . . . ?
C00K C007 C009 C00O 8.02(17) . . . . ?
C00K C00N C00Q C00O 4.63(18) . . . . ?
C00L N003 C005 C006 -177.91(11) . . . . ?
C00L N003 C005 C00A -1.16(13) . . . . ?
C00L N003 B00S F001 -76.60(15) . . . . ?
C00L N003 B00S F002 43.90(16) . . . . ?
C00L N003 B00S N004 163.57(11) . . . . ?
C00M C00H C00P N004 0.40(14) . . . . ?
C00O C009 C00C C00B -159.67(13) . . . . ?
C00P N004 C008 C006 177.52(10) . . . . ?
C00P N004 C008 C00M 2.13(13) . . . . ?
C00P N004 B00S F001 78.56(15) . . . . ?
C00P N004 B00S F002 -43.85(16) . . . . ?
C00P N004 B00S N003 -162.48(11) . . . . ?
C00P C00H C00M C008 0.93(13) . . . . ?
C00R C00I C00J C00G -0.06(18) . . . . ?
B00S N003 C005 C006 8.86(18) . . . . ?
B00S N003 C005 C00A -174.39(11) . . . . ?
B00S N003 C00L C00D 174.88(11) . . . . ?
B00S N004 C008 C006 -7.26(17) . . . . ?
B00S N004 C008 C00M 177.34(11) . . . . ?
B00S N004 C00P C00H -176.66(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.251
_oxdiff_exptl_absorpt_empirical_full_min 0.827
####################################################################### 
# 
# 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_188_auto
_database_code_depnum_ccdc_archive 'CCDC 2371966'
loop_
_audit_author_name
_audit_author_address
'Hideaki Takano'
;Nagoya University
Japan
;
_audit_update_record             
;
2024-07-19 deposited with the CCDC.	2024-10-09 downloaded from the CCDC.
;
_audit_creation_date             2024-07-09
_audit_creation_method           
;
Olex2 1.5-ac6-018
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6920)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H24 B2 F4 N4'
_chemical_formula_sum            'C40 H24 B2 F4 N4'
_chemical_formula_weight         658.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNBFCl
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.2443(2)
_cell_length_b                   12.5476(3)
_cell_length_c                   23.0507(4)
_cell_angle_alpha                94.375(2)
_cell_angle_beta                 92.4060(10)
_cell_angle_gamma                112.285(2)
_cell_volume                     2991.64(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16101
_cell_measurement_temperature    93.01(13)
_cell_measurement_theta_max      74.8180
_cell_measurement_theta_min      3.8290
_shelx_estimated_absorpt_T_max   0.942
_shelx_estimated_absorpt_T_min   0.829
_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.113a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
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    1.461
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -7 9 0.1028
-7 0 3 0.0650
7 0 -3 0.0306
-5 7 -1 0.0963
-1 0 -15 0.0413
1 0 -15 0.0368
-4 0 -12 0.0569
-1 6 9 0.0860
1 -6 -9 0.1034
6 -6 6 0.0905
2 -8 0 0.1134
0 -1 15 0.0252
-3 2 14 0.0530
-3 7 -9 0.1009
0 7 -1 0.1046
0 1 0 0.1046

_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.071
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.8759 -6.7070 9.4009 0.1333 0.5735 0.8083
-6.7948 0.2644 2.8188 0.2018 0.8380 -0.5070
6.6332 0.1333 -3.3524 -0.2081 -0.8656 0.4555
-5.4437 7.3207 -0.8770 0.4229 -0.0969 -0.9010
-0.8554 -0.0046 -14.6085 -0.8700 -0.0720 -0.4878
1.0561 0.4862 -14.8781 -0.8598 -0.3595 -0.3625
-3.8049 0.0183 -11.6565 -0.6850 0.3221 -0.6535
-0.5499 5.8414 8.8101 0.8956 -0.4259 -0.1286
0.6233 -5.9098 -8.7075 -0.8939 0.4252 0.1416
5.6190 -6.0043 6.4704 -0.0065 0.0080 0.9999
1.8114 -8.0366 -0.0365 -0.5136 0.6035 0.6099
0.1268 -0.8044 14.9362 0.8403 0.2482 0.4819
-2.7316 2.0949 13.7181 0.9576 0.2852 0.0412
-2.8619 6.7354 -9.1145 -0.1120 -0.4524 -0.8848
0.1334 7.4658 -0.6279 0.4331 -0.7908 -0.4325
-0.0001 1.0004 -0.0002 0.0631 -0.1027 -0.0571

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35319
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.080
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_min         3.826
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      93.01(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00   9.00   0.50    0.33    --  -45.96  89.00-110.00  166
  2  ω    -24.00  71.00   0.50    0.33    --   45.96 -89.00 133.00  190
  3  ω   -141.00 -79.00   0.50    1.31    -- -104.50 -89.00 133.00  124
  4  ω    -91.00 -38.00   0.50    1.31    -- -104.50  89.00-110.00  106
  5  ω     65.00 104.00   0.50    1.31    --  106.23 -89.00 133.00   78
  6  ω     87.00 169.00   0.50    1.31    --  106.23  89.00-110.00  164
  7  ω    -37.00  28.00   0.50    0.33    --  -45.96  38.00-180.00  130
  8  ω    -37.00  16.00   0.50    0.33    --  -45.96  38.00  60.00  106
  9  ω    -10.00  23.00   0.50    0.33    --  -45.96  19.00  60.00   66
 10  ω    -52.00 -14.00   0.50    0.33    --  -45.96 125.00 -30.00   76
 11  ω    -21.00  29.00   0.50    0.33    --  -45.96  19.00 150.00  100
 12  ω    -21.00   4.00   0.50    0.33    --  -45.96  19.00 -30.00   50
 13  ω    -21.00  48.00   0.50    0.33    --   45.96 -38.00-180.00  138
 14  ω   -129.00-103.00   0.50    1.31    -- -104.50 150.00  92.46   52
 15  ω   -123.00 -97.00   0.50    1.31    -- -104.50 142.00 -60.05   52
 16  ω   -146.00 -90.00   0.50    1.31    -- -104.50 -61.00  90.00  112
 17  ω    -83.00 -57.00   0.50    1.31    -- -104.50 150.00  92.46   52
 18  ω   -153.00-128.00   0.50    1.31    -- -104.50 -45.00 -90.00   50
 19  ω   -109.00 -35.00   0.50    1.31    -- -104.50 125.00-120.00  148
 20  ω    -74.00 -31.00   0.50    1.31    -- -104.50 142.00 -60.05   86
 21  ω    -65.00 -31.00   0.50    1.31    -- -104.50  61.00-120.00   68
 22  ω   -123.00 -88.00   0.50    1.31    -- -104.50 -61.00-180.00   70
 23  ω   -138.00 -87.00   0.50    1.31    -- -104.50 -15.00-150.00  102
 24  ω   -173.00-128.00   0.50    1.31    -- -104.50 -61.00-180.00   90
 25  ω    -62.00 -34.00   0.50    1.31    -- -104.50  61.00  60.00   56
 26  ω    -99.00 -57.00   0.50    1.31    -- -104.50  77.00   0.00   84
 27  ω    -66.00 -32.00   0.50    1.31    -- -104.50  61.00  30.00   68
 28  ω     33.00 105.00   0.50    1.31    --  106.23 -95.00   0.00  144
 29  ω     38.00  99.00   0.50    1.31    --  106.23-125.00-180.00  122
 30  ω     40.00  97.00   0.50    1.31    --  106.23 -95.00  60.00  114
 31  ω     37.00 112.00   0.50    1.31    --  106.23-125.00   0.00  150
 32  ω     75.00 102.00   0.50    1.31    --  106.23 -95.00  90.00   54
 33  ω     47.00 106.00   0.50    1.31    --  106.23-100.00-128.43  118
 34  ω     89.00 164.00   0.50    1.31    --  106.23  61.00 -60.00  150
 35  ω     47.00  73.00   0.50    1.31    --  106.23-125.00 120.00   52
 36  ω     41.00  66.00   0.50    1.31    --  106.23 -61.00 -90.00   50
 37  ω     91.00 176.00   0.50    1.31    --  106.23  61.00-180.00  170
 38  ω     87.00 112.00   0.50    1.31    --  106.23-125.00 -90.00   50
 39  ω     37.00  64.00   0.50    1.31    --  106.23-125.00 -90.00   54
 40  ω     87.00 112.00   0.50    1.31    --  106.23-125.00 120.00   50
 41  ω     87.00 178.00   0.50    1.31    --  106.23  77.00 150.00  182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0024849000
_diffrn_orient_matrix_UB_12      0.0630737000
_diffrn_orient_matrix_UB_13      0.0596774000
_diffrn_orient_matrix_UB_21      -0.1222959000
_diffrn_orient_matrix_UB_22      -0.1027182000
_diffrn_orient_matrix_UB_23      0.0121254000
_diffrn_orient_matrix_UB_31      0.0842115000
_diffrn_orient_matrix_UB_32      -0.0570394000
_diffrn_orient_matrix_UB_33      0.0284805000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9332
_reflns_number_total             10630
_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 1.171.43.113a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.113a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.113a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-018 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-018 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         10630
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0609
_refine_ls_restrained_S_all      1.111
_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)+(0.0733P)²+3.6976P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1621
_refine_ls_wR_factor_ref         0.1666
_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:
 C00P(H00P), C00V(H00V), C00W(H00W), C00X(H00X), C011(H011), C012(H012),
 C015(H015), C019(H019), C01A(H01A), C01C(H01C), C01G(H01G), C01H(H01H),
 C01J(H01J), C01L(H01L), C01N(H01N), C01P(H01P), C01R(H01R), C01S(H01S),
 C01U(H01U), C01W(H01W), C01X(H01X), C01Y(H01Y), C01Z(H01Z), C020(H020),
 C021(H021), C022(H022), C023(H023), C024(H024), C025(H025), C026(H026),
 C027(H027), C028(H028), C029(H029), C02A(H02A), C02B(H02B), C02C(H02C),
 C02D(H02D), C02E(H02E), C02F(H02F), C02G(H02G), C02H(H02H), C02I(H02I),
 C02J(H02J), C02K(H02K), C02L(H02L), C02M(H02M), C02N(H02N), C02O(H02O)
;
_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
F001 F 0.94364(14) 0.40485(13) 0.08115(7) 0.0257(3) Uani 1 1 d . . . . .
F002 F 0.92523(14) 0.57310(12) 0.11461(7) 0.0293(4) Uani 1 1 d . . . . .
F003 F 0.92618(15) 0.82604(14) 0.11405(7) 0.0311(4) Uani 1 1 d . . . . .
F004 F 0.00865(15) 1.09207(14) 0.42503(7) 0.0323(4) Uani 1 1 d . . . . .
F005 F 0.70780(15) 0.75633(13) 0.09429(7) 0.0305(4) Uani 1 1 d . . . . .
F006 F 0.24763(16) 0.74847(13) 0.40489(7) 0.0327(4) Uani 1 1 d . . . . .
F007 F 0.02796(16) 0.67509(15) 0.38983(7) 0.0352(4) Uani 1 1 d . . . . .
F008 F 0.00746(16) 0.92043(14) 0.38514(8) 0.0383(4) Uani 1 1 d . . . . .
N009 N 0.78982(19) 0.79521(17) 0.19466(9) 0.0207(4) Uani 1 1 d . . . . .
N00A N 0.84955(19) 0.41421(17) 0.17300(9) 0.0201(4) Uani 1 1 d . . . . .
N00B N 0.1008(2) 1.08464(18) 0.33246(9) 0.0218(4) Uani 1 1 d . . . . .
N00C N 0.2108(2) 1.06715(18) 0.42311(9) 0.0231(5) Uani 1 1 d . . . . .
N00D N 0.81746(19) 0.95444(18) 0.13595(9) 0.0204(4) Uani 1 1 d . . . . .
N00E N 0.15497(19) 0.69684(18) 0.30645(9) 0.0204(4) Uani 1 1 d . . . . .
N00F N 0.7312(2) 0.41028(18) 0.08101(9) 0.0209(4) Uani 1 1 d . . . . .
N00G N 0.13723(19) 0.54656(18) 0.36993(9) 0.0207(4) Uani 1 1 d . . . . .
C00H C 0.6373(2) 0.41924(19) 0.17365(11) 0.0185(5) Uani 1 1 d . . . . .
C00I C 0.2054(2) 1.0885(2) 0.30185(11) 0.0208(5) Uani 1 1 d . . . . .
C00J C 0.7441(2) 0.4071(2) 0.20318(11) 0.0189(5) Uani 1 1 d . . . . .
C00K C 0.3019(2) 0.7743(2) 0.11663(11) 0.0185(5) Uani 1 1 d . . . . .
C00L C 0.3036(2) 0.7071(2) 0.16710(11) 0.0187(5) Uani 1 1 d . . . . .
C00M C 0.3087(2) 1.0691(2) 0.33060(11) 0.0197(5) Uani 1 1 d . . . . .
C00N C 0.6769(2) 0.3593(2) 0.30648(11) 0.0203(5) Uani 1 1 d . . . . .
C00O C 0.3627(2) 0.5373(2) 0.25583(11) 0.0187(5) Uani 1 1 d . . . . .
C00P C 0.4231(2) 0.4759(2) 0.28599(11) 0.0187(5) Uani 1 1 d . . . . .
H00P H 0.399828 0.460381 0.324519 0.022 Uiso 1 1 calc R U . . .
C00Q C 0.5830(2) 0.9529(2) 0.24719(11) 0.0189(5) Uani 1 1 d . . . . .
C00R C 0.3159(2) 1.0729(2) 0.39195(11) 0.0216(5) Uani 1 1 d . . . . .
C00S C 0.4060(2) 0.5677(2) 0.19968(11) 0.0190(5) Uani 1 1 d . . . . .
C00T C 0.5342(2) 0.9164(2) 0.30165(11) 0.0207(5) Uani 1 1 d . . . . .
C00U C 0.2377(2) 1.1821(2) 0.14494(11) 0.0212(5) Uani 1 1 d . . . . .
C00V C 0.7685(2) 0.6927(2) 0.27175(11) 0.0205(5) Uani 1 1 d . . . . .
H00V H 0.777904 0.639779 0.297151 0.025 Uiso 1 1 calc R U . . .
C00W C 0.9373(2) 0.4003(2) 0.21078(11) 0.0218(5) Uani 1 1 d . . . . .
H00W H 1.020199 0.404288 0.201299 0.026 Uiso 1 1 calc R U . . .
C00X C 0.8816(2) 1.0407(2) 0.10350(11) 0.0214(5) Uani 1 1 d . . . . .
H00X H 0.935456 1.035394 0.073659 0.026 Uiso 1 1 calc R U . . .
C00Y C 0.1840(2) 1.1142(2) 0.24423(11) 0.0198(5) Uani 1 1 d . . . . .
C00Z C 0.6271(2) 0.4082(2) 0.11244(11) 0.0196(5) Uani 1 1 d . . . . .
C010 C 0.3982(2) 1.0333(2) 0.29779(11) 0.0190(5) Uani 1 1 d . . . . .
C011 C 0.1864(2) 0.7733(2) 0.09066(11) 0.0212(5) Uani 1 1 d . . . . .
H011 H 0.107304 0.735340 0.107439 0.025 Uiso 1 1 calc R U . . .
C012 C 0.8179(2) 0.7115(2) 0.21795(11) 0.0216(5) Uani 1 1 d . . . . .
H012 H 0.865046 0.671097 0.199885 0.026 Uiso 1 1 calc R U . . .
C013 C 0.7654(2) 0.3836(2) 0.26125(11) 0.0207(5) Uani 1 1 d . . . . .
C014 C 0.7168(2) 0.8320(2) 0.23209(11) 0.0190(5) Uani 1 1 d . . . . .
C015 C 0.4943(2) 0.5233(2) 0.17724(11) 0.0193(5) Uani 1 1 d . . . . .
H015 H 0.521178 0.541863 0.139490 0.023 Uiso 1 1 calc R U . . .
C016 C 0.7105(2) 0.3109(2) 0.35898(11) 0.0195(5) Uani 1 1 d . . . . .
C017 C 0.5142(2) 0.4359(2) 0.26432(11) 0.0196(5) Uani 1 1 d . . . . .
C018 C 0.2029(2) 0.5035(2) 0.33161(11) 0.0200(5) Uani 1 1 d . . . . .
C019 C 0.3806(2) 1.1130(2) 0.19897(11) 0.0203(5) Uani 1 1 d . . . . .
H019 H 0.431594 1.138676 0.167134 0.024 Uiso 1 1 calc R U . . .
C01A C 0.8900(2) 0.3798(2) 0.26460(11) 0.0222(5) Uani 1 1 d . . . . .
H01A H 0.932715 0.365719 0.297819 0.027 Uiso 1 1 calc R U . . .
C01B C 0.2276(2) 0.6583(2) 0.26953(11) 0.0202(5) Uani 1 1 d . . . . .
C01C C 0.5245(2) 1.0173(2) 0.21799(11) 0.0191(5) Uani 1 1 d . . . . .
H01C H 0.549830 1.035849 0.180024 0.023 Uiso 1 1 calc R U . . .
C01D C 0.2716(2) 1.1358(2) 0.19828(11) 0.0205(5) Uani 1 1 d . . . . .
C01E C 0.7478(2) 0.9938(2) 0.17429(11) 0.0197(5) Uani 1 1 d . . . . .
C01F C 0.5458(2) 0.4544(2) 0.20561(11) 0.0184(5) Uani 1 1 d . . . . .
C01G C 0.8566(2) 1.1386(2) 0.12057(11) 0.0220(5) Uani 1 1 d . . . . .
H01G H 0.890337 1.211190 0.104958 0.026 Uiso 1 1 calc R U . . .
C01H C 0.1729(2) 0.7933(2) 0.22718(11) 0.0203(5) Uani 1 1 d . . . . .
H01H H 0.162475 0.844165 0.200744 0.024 Uiso 1 1 calc R U . . .
C01I C 0.6375(2) 0.7770(2) 0.33362(11) 0.0201(5) Uani 1 1 d . . . . .
C01J C 0.4456(2) 0.9594(2) 0.32435(11) 0.0199(5) Uani 1 1 d . . . . .
H01J H 0.415209 0.936354 0.361039 0.024 Uiso 1 1 calc R U . . .
C01K C 0.2402(2) 0.7202(2) 0.21834(11) 0.0199(5) Uani 1 1 d . . . . .
C01L C 0.1246(2) 0.7778(2) 0.28143(11) 0.0214(5) Uani 1 1 d . . . . .
H01L H 0.076711 0.818446 0.298643 0.026 Uiso 1 1 calc R U . . .
C01M C 0.6823(2) 0.9247(2) 0.21864(11) 0.0189(5) Uani 1 1 d . . . . .
C01N C 0.5670(2) 0.3806(2) 0.30576(11) 0.0202(5) Uani 1 1 d . . . . .
H01N H 0.516248 0.354995 0.337671 0.024 Uiso 1 1 calc R U . . .
C01O C 0.4328(2) 1.0563(2) 0.23988(11) 0.0188(5) Uani 1 1 d . . . . .
C01P C 0.7732(2) 1.1099(2) 0.16469(11) 0.0212(5) Uani 1 1 d . . . . .
H01P H 0.739149 1.159602 0.184856 0.025 Uiso 1 1 calc R U . . .
C01Q C 0.2652(2) 0.5677(2) 0.28475(11) 0.0186(5) Uani 1 1 d . . . . .
C01R C 0.5205(2) 0.3837(2) 0.07111(11) 0.0233(5) Uani 1 1 d . . . . .
H01R H 0.436002 0.376362 0.079729 0.028 Uiso 1 1 calc R U . . .
C01S C 0.7370(2) 0.2100(2) 0.35343(11) 0.0218(5) Uani 1 1 d . . . . .
H01S H 0.734555 0.172525 0.315745 0.026 Uiso 1 1 calc R U . . .
C01T C 0.6487(2) 0.7156(2) 0.38539(11) 0.0201(5) Uani 1 1 d . . . . .
C01U C 0.0624(2) 1.1223(2) 0.24170(12) 0.0233(5) Uani 1 1 d . . . . .
H01U H 0.020937 1.138844 0.208835 0.028 Uiso 1 1 calc R U . . .
C01V C 0.7016(2) 0.7662(2) 0.28211(11) 0.0195(5) Uani 1 1 d . . . . .
C01W C 0.0766(2) 0.4637(2) 0.40496(11) 0.0228(5) Uani 1 1 d . . . . .
H01W H 0.025939 0.472297 0.435592 0.027 Uiso 1 1 calc R U . . .
C01X C 0.5661(2) 0.8435(2) 0.33918(11) 0.0211(5) Uani 1 1 d . . . . .
H01X H 0.529573 0.840943 0.375731 0.025 Uiso 1 1 calc R U . . .
C01Y C 0.7679(2) 0.7170(2) 0.40703(11) 0.0217(5) Uani 1 1 d . . . . .
H01Y H 0.841107 0.747291 0.385189 0.026 Uiso 1 1 calc R U . . .
C01Z C 0.2086(2) 1.2815(2) 0.14859(12) 0.0228(5) Uani 1 1 d . . . . .
H01Z H 0.208469 1.320086 0.185676 0.027 Uiso 1 1 calc R U . . .
C020 C 0.1793(2) 0.3884(2) 0.34369(11) 0.0211(5) Uani 1 1 d . . . . .
H020 H 0.211913 0.337023 0.324171 0.025 Uiso 1 1 calc R U . . .
C021 C 0.0150(2) 1.1021(2) 0.29525(12) 0.0243(5) Uani 1 1 d . . . . .
H021 H -0.066849 1.100431 0.304984 0.029 Uiso 1 1 calc R U . . .
C022 C 0.7665(2) 0.1645(2) 0.40235(12) 0.0233(5) Uani 1 1 d . . . . .
H022 H 0.782783 0.095488 0.397965 0.028 Uiso 1 1 calc R U . . .
C023 C 0.5419(2) 0.6674(2) 0.41782(11) 0.0229(5) Uani 1 1 d . . . . .
H023 H 0.459451 0.662475 0.403279 0.028 Uiso 1 1 calc R U . . .
C024 C 0.6929(3) 0.3906(2) 0.02401(12) 0.0255(6) Uani 1 1 d . . . . .
H024 H 0.746289 0.389106 -0.006659 0.031 Uiso 1 1 calc R U . . .
C025 C 0.1878(2) 0.8280(2) 0.04029(12) 0.0240(5) Uani 1 1 d . . . . .
H025 H 0.109331 0.826883 0.022672 0.029 Uiso 1 1 calc R U . . .
C026 C 0.2367(2) 1.1279(2) 0.08986(12) 0.0256(6) Uani 1 1 d . . . . .
H026 H 0.256741 1.060709 0.086492 0.031 Uiso 1 1 calc R U . . .
C027 C 0.0993(2) 0.3649(2) 0.38951(11) 0.0230(5) Uani 1 1 d . . . . .
H027 H 0.066449 0.294203 0.406891 0.028 Uiso 1 1 calc R U . . .
C028 C 0.3728(2) 0.6386(2) 0.16140(11) 0.0205(5) Uani 1 1 d . . . . .
H028 H 0.405993 0.637682 0.124223 0.025 Uiso 1 1 calc R U . . .
C029 C 0.4169(2) 0.8322(2) 0.09154(11) 0.0217(5) Uani 1 1 d . . . . .
H029 H 0.495851 0.834499 0.109175 0.026 Uiso 1 1 calc R U . . .
C02A C 0.4175(2) 0.8859(2) 0.04158(12) 0.0243(5) Uani 1 1 d . . . . .
H02A H 0.496441 0.924332 0.024797 0.029 Uiso 1 1 calc R U . . .
C02B C 0.7460(2) 0.3191(2) 0.46352(11) 0.0252(5) Uani 1 1 d . . . . .
H02B H 0.749477 0.356972 0.501236 0.030 Uiso 1 1 calc R U . . .
C02C C 0.7145(2) 0.3637(2) 0.41478(11) 0.0236(5) Uani 1 1 d . . . . .
H02C H 0.695395 0.431261 0.419439 0.028 Uiso 1 1 calc R U . . .
C02D C 0.4182(3) 1.0852(2) 0.43322(12) 0.0252(6) Uani 1 1 d . . . . .
H02D H 0.503053 1.093207 0.424899 0.030 Uiso 1 1 calc R U . . .
C02E C 0.2431(3) 1.0707(2) 0.47993(12) 0.0275(6) Uani 1 1 d . . . . .
H02E H 0.187150 1.065269 0.510300 0.033 Uiso 1 1 calc R U . . .
C02F C 0.3024(2) 0.8841(2) 0.01563(12) 0.0250(5) Uani 1 1 d . . . . .
H02F H 0.302730 0.921151 -0.018829 0.030 Uiso 1 1 calc R U . . .
C02G C 0.7802(2) 0.6749(2) 0.45982(12) 0.0258(6) Uani 1 1 d . . . . .
H02G H 0.861359 0.675820 0.473710 0.031 Uiso 1 1 calc R U . . .
C02H C 0.2068(3) 1.1702(2) 0.03972(12) 0.0285(6) Uani 1 1 d . . . . .
H02H H 0.205847 1.131717 0.002479 0.034 Uiso 1 1 calc R U . . .
C02I C 0.5613(3) 0.3725(2) 0.01650(12) 0.0268(6) Uani 1 1 d . . . . .
H02I H 0.510446 0.355659 -0.019525 0.032 Uiso 1 1 calc R U . . .
C02J C 0.1800(2) 1.3238(2) 0.09819(13) 0.0276(6) Uani 1 1 d . . . . .
H02J H 0.161322 1.391731 0.101152 0.033 Uiso 1 1 calc R U . . .
C02K C 0.7726(2) 0.2191(2) 0.45777(12) 0.0253(6) Uani 1 1 d . . . . .
H02K H 0.794560 0.188755 0.491268 0.030 Uiso 1 1 calc R U . . .
C02L C 0.3720(3) 1.0835(2) 0.48769(12) 0.0295(6) Uani 1 1 d . . . . .
H02L H 0.419017 1.089814 0.523869 0.035 Uiso 1 1 calc R U . . .
C02M C 0.1783(2) 1.2688(2) 0.04397(12) 0.0291(6) Uani 1 1 d . . . . .
H02M H 0.157756 1.298028 0.009761 0.035 Uiso 1 1 calc R U . . .
C02N C 0.5554(3) 0.6271(2) 0.47069(12) 0.0270(6) Uani 1 1 d . . . . .
H02N H 0.482407 0.596029 0.492574 0.032 Uiso 1 1 calc R U . . .
C02O C 0.6748(3) 0.6314(2) 0.49238(12) 0.0272(6) Uani 1 1 d . . . . .
H02O H 0.683689 0.604753 0.529171 0.033 Uiso 1 1 calc R U . . .
B02P B 0.8697(3) 0.4528(2) 0.11047(13) 0.0219(6) Uani 1 1 d . . . . .
B02Q B 0.8125(3) 0.8296(2) 0.13156(13) 0.0223(6) Uani 1 1 d . . . . .
B02R B 0.1396(3) 0.6704(3) 0.37093(13) 0.0245(6) Uani 1 1 d . . . . .
B02S B 0.0753(3) 1.0393(3) 0.39358(13) 0.0246(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
F001 B02P 1.369(3) . ?
F002 B02P 1.392(3) . ?
F003 B02Q 1.372(3) . ?
F004 B02S 1.369(3) . ?
F005 B02Q 1.394(3) . ?
F006 B02R 1.396(4) . ?
F007 B02R 1.366(3) . ?
F008 B02S 1.387(3) . ?
N009 C012 1.347(3) . ?
N009 C014 1.385(3) . ?
N009 B02Q 1.553(4) . ?
N00A C00J 1.377(3) . ?
N00A C00W 1.358(3) . ?
N00A B02P 1.553(4) . ?
N00B C00I 1.383(3) . ?
N00B C021 1.354(3) . ?
N00B B02S 1.557(4) . ?
N00C C00R 1.390(3) . ?
N00C C02E 1.337(3) . ?
N00C B02S 1.543(4) . ?
N00D C00X 1.352(3) . ?
N00D C01E 1.386(3) . ?
N00D B02Q 1.541(3) . ?
N00E C01B 1.386(3) . ?
N00E C01L 1.348(3) . ?
N00E B02R 1.550(4) . ?
N00F C00Z 1.395(3) . ?
N00F C024 1.340(3) . ?
N00F B02P 1.548(3) . ?
N00G C018 1.379(3) . ?
N00G C01W 1.354(3) . ?
N00G B02R 1.542(4) . ?
C00H C00J 1.419(3) . ?
C00H C00Z 1.403(4) . ?
C00H C01F 1.468(3) . ?
C00I C00M 1.422(3) . ?
C00I C00Y 1.423(4) . ?
C00J C013 1.422(4) . ?
C00K C00L 1.491(3) . ?
C00K C011 1.403(3) . ?
C00K C029 1.396(4) . ?
C00L C01K 1.435(4) . ?
C00L C028 1.365(3) . ?
C00M C00R 1.409(4) . ?
C00M C010 1.463(3) . ?
C00N C013 1.441(4) . ?
C00N C016 1.491(3) . ?
C00N C01N 1.358(4) . ?
C00O C00P 1.406(3) . ?
C00O C00S 1.430(4) . ?
C00O C01Q 1.460(3) . ?
C00P C017 1.395(3) . ?
C00Q C00T 1.429(4) . ?
C00Q C01C 1.410(3) . ?
C00Q C01M 1.460(3) . ?
C00R C02D 1.415(4) . ?
C00S C015 1.409(3) . ?
C00S C028 1.432(3) . ?
C00T C01J 1.402(3) . ?
C00T C01X 1.434(3) . ?
C00U C01D 1.494(3) . ?
C00U C01Z 1.403(4) . ?
C00U C026 1.391(4) . ?
C00V C012 1.380(4) . ?
C00V C01V 1.407(3) . ?
C00W C01A 1.374(4) . ?
C00X C01G 1.392(4) . ?
C00Y C01D 1.448(4) . ?
C00Y C01U 1.408(3) . ?
C00Z C01R 1.421(4) . ?
C010 C01J 1.398(3) . ?
C010 C01O 1.426(4) . ?
C011 C025 1.391(4) . ?
C013 C01A 1.419(4) . ?
C014 C01M 1.409(3) . ?
C014 C01V 1.448(3) . ?
C015 C01F 1.394(3) . ?
C016 C01S 1.405(3) . ?
C016 C02C 1.392(4) . ?
C017 C01F 1.427(4) . ?
C017 C01N 1.454(3) . ?
C018 C01Q 1.440(3) . ?
C018 C020 1.418(3) . ?
C019 C01D 1.360(3) . ?
C019 C01O 1.454(3) . ?
C01B C01K 1.444(3) . ?
C01B C01Q 1.416(3) . ?
C01C C01O 1.395(3) . ?
C01E C01M 1.433(4) . ?
C01E C01P 1.412(3) . ?
C01G C01P 1.387(4) . ?
C01H C01K 1.402(3) . ?
C01H C01L 1.382(4) . ?
C01I C01T 1.495(3) . ?
C01I C01V 1.439(4) . ?
C01I C01X 1.363(4) . ?
C01R C02I 1.373(4) . ?
C01S C022 1.385(4) . ?
C01T C01Y 1.403(4) . ?
C01T C023 1.401(4) . ?
C01U C021 1.369(4) . ?
C01W C027 1.382(4) . ?
C01Y C02G 1.385(4) . ?
C01Z C02J 1.388(4) . ?
C020 C027 1.392(4) . ?
C022 C02K 1.389(4) . ?
C023 C02N 1.379(4) . ?
C024 C02I 1.411(4) . ?
C025 C02F 1.384(4) . ?
C026 C02H 1.388(4) . ?
C029 C02A 1.377(4) . ?
C02A C02F 1.394(4) . ?
C02B C02C 1.383(4) . ?
C02B C02K 1.395(4) . ?
C02D C02L 1.377(4) . ?
C02E C02L 1.398(4) . ?
C02G C02O 1.383(4) . ?
C02H C02M 1.388(4) . ?
C02J C02M 1.377(4) . ?
C02N C02O 1.392(4) . ?

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
C012 N009 C014 109.0(2) . . ?
C012 N009 B02Q 125.9(2) . . ?
C014 N009 B02Q 124.3(2) . . ?
C00J N00A B02P 124.2(2) . . ?
C00W N00A C00J 107.5(2) . . ?
C00W N00A B02P 127.4(2) . . ?
C00I N00B B02S 124.3(2) . . ?
C021 N00B C00I 107.7(2) . . ?
C021 N00B B02S 126.5(2) . . ?
C00R N00C B02S 123.0(2) . . ?
C02E N00C C00R 108.7(2) . . ?
C02E N00C B02S 127.5(2) . . ?
C00X N00D C01E 108.7(2) . . ?
C00X N00D B02Q 128.2(2) . . ?
C01E N00D B02Q 123.0(2) . . ?
C01B N00E B02R 123.9(2) . . ?
C01L N00E C01B 108.9(2) . . ?
C01L N00E B02R 125.9(2) . . ?
C00Z N00F B02P 121.7(2) . . ?
C024 N00F C00Z 108.6(2) . . ?
C024 N00F B02P 128.7(2) . . ?
C018 N00G B02R 123.2(2) . . ?
C01W N00G C018 108.5(2) . . ?
C01W N00G B02R 128.4(2) . . ?
C00J C00H C01F 121.3(2) . . ?
C00Z C00H C00J 118.7(2) . . ?
C00Z C00H C01F 119.7(2) . . ?
N00B C00I C00M 119.2(2) . . ?
N00B C00I C00Y 108.1(2) . . ?
C00M C00I C00Y 132.7(2) . . ?
N00A C00J C00H 119.2(2) . . ?
N00A C00J C013 108.9(2) . . ?
C00H C00J C013 131.9(2) . . ?
C011 C00K C00L 121.7(2) . . ?
C029 C00K C00L 119.2(2) . . ?
C029 C00K C011 118.8(2) . . ?
C01K C00L C00K 120.6(2) . . ?
C028 C00L C00K 115.4(2) . . ?
C028 C00L C01K 124.0(2) . . ?
C00I C00M C010 121.4(2) . . ?
C00R C00M C00I 118.6(2) . . ?
C00R C00M C010 119.7(2) . . ?
C013 C00N C016 117.6(2) . . ?
C01N C00N C013 124.9(2) . . ?
C01N C00N C016 117.5(2) . . ?
C00P C00O C00S 116.4(2) . . ?
C00P C00O C01Q 117.9(2) . . ?
C00S C00O C01Q 125.7(2) . . ?
C017 C00P C00O 125.7(2) . . ?
C00T C00Q C01M 125.8(2) . . ?
C01C C00Q C00T 116.0(2) . . ?
C01C C00Q C01M 118.2(2) . . ?
N00C C00R C00M 121.1(2) . . ?
N00C C00R C02D 107.1(2) . . ?
C00M C00R C02D 131.8(2) . . ?
C00O C00S C028 129.4(2) . . ?
C015 C00S C00O 117.3(2) . . ?
C015 C00S C028 113.3(2) . . ?
C00Q C00T C01X 129.3(2) . . ?
C01J C00T C00Q 117.5(2) . . ?
C01J C00T C01X 113.1(2) . . ?
C01Z C00U C01D 121.5(2) . . ?
C026 C00U C01D 120.2(2) . . ?
C026 C00U C01Z 118.2(2) . . ?
C012 C00V C01V 107.5(2) . . ?
N00A C00W C01A 110.8(2) . . ?
N00D C00X C01G 109.5(2) . . ?
C00I C00Y C01D 127.7(2) . . ?
C01U C00Y C00I 106.0(2) . . ?
C01U C00Y C01D 126.2(2) . . ?
N00F C00Z C00H 121.0(2) . . ?
N00F C00Z C01R 106.9(2) . . ?
C00H C00Z C01R 131.8(2) . . ?
C01J C010 C00M 115.9(2) . . ?
C01J C010 C01O 116.4(2) . . ?
C01O C010 C00M 127.5(2) . . ?
C025 C011 C00K 119.9(2) . . ?
N009 C012 C00V 110.5(2) . . ?
C00J C013 C00N 128.1(2) . . ?
C01A C013 C00J 105.6(2) . . ?
C01A C013 C00N 126.2(2) . . ?
N009 C014 C01M 119.3(2) . . ?
N009 C014 C01V 107.0(2) . . ?
C01M C014 C01V 133.5(2) . . ?
C01F C015 C00S 125.7(2) . . ?
C01S C016 C00N 120.9(2) . . ?
C02C C016 C00N 120.8(2) . . ?
C02C C016 C01S 118.3(2) . . ?
C00P C017 C01F 117.6(2) . . ?
C00P C017 C01N 114.6(2) . . ?
C01F C017 C01N 127.8(2) . . ?
N00G C018 C01Q 121.0(2) . . ?
N00G C018 C020 107.4(2) . . ?
C020 C018 C01Q 131.1(2) . . ?
C01D C019 C01O 131.3(2) . . ?
C00W C01A C013 107.2(2) . . ?
N00E C01B C01K 106.9(2) . . ?
N00E C01B C01Q 119.5(2) . . ?
C01Q C01B C01K 133.4(2) . . ?
C01O C01C C00Q 125.8(2) . . ?
C00Y C01D C00U 117.9(2) . . ?
C019 C01D C00U 117.2(2) . . ?
C019 C01D C00Y 124.8(2) . . ?
N00D C01E C01M 120.7(2) . . ?
N00D C01E C01P 107.0(2) . . ?
C01P C01E C01M 131.7(2) . . ?
C015 C01F C00H 115.8(2) . . ?
C015 C01F C017 116.7(2) . . ?
C017 C01F C00H 127.2(2) . . ?
C01P C01G C00X 107.0(2) . . ?
C01L C01H C01K 107.4(2) . . ?
C01V C01I C01T 120.5(2) . . ?
C01X C01I C01T 116.0(2) . . ?
C01X C01I C01V 123.5(2) . . ?
C010 C01J C00T 125.8(2) . . ?
C00L C01K C01B 127.6(2) . . ?
C01H C01K C00L 126.0(2) . . ?
C01H C01K C01B 106.4(2) . . ?
N00E C01L C01H 110.4(2) . . ?
C014 C01M C00Q 123.4(2) . . ?
C014 C01M C01E 117.9(2) . . ?
C01E C01M C00Q 118.7(2) . . ?
C00N C01N C017 130.8(2) . . ?
C010 C01O C019 127.8(2) . . ?
C01C C01O C010 117.6(2) . . ?
C01C C01O C019 114.6(2) . . ?
C01G C01P C01E 107.8(2) . . ?
C018 C01Q C00O 119.2(2) . . ?
C01B C01Q C00O 123.6(2) . . ?
C01B C01Q C018 117.2(2) . . ?
C02I C01R C00Z 107.8(2) . . ?
C022 C01S C016 120.7(2) . . ?
C01Y C01T C01I 121.6(2) . . ?
C023 C01T C01I 119.8(2) . . ?
C023 C01T C01Y 118.1(2) . . ?
C021 C01U C00Y 107.5(2) . . ?
C00V C01V C014 106.0(2) . . ?
C00V C01V C01I 126.4(2) . . ?
C01I C01V C014 127.6(2) . . ?
N00G C01W C027 109.9(2) . . ?
C01I C01X C00T 133.7(2) . . ?
C02G C01Y C01T 120.9(2) . . ?
C02J C01Z C00U 120.2(3) . . ?
C027 C020 C018 107.1(2) . . ?
N00B C021 C01U 110.7(2) . . ?
C01S C022 C02K 120.5(2) . . ?
C02N C023 C01T 120.5(2) . . ?
N00F C024 C02I 109.6(2) . . ?
C02F C025 C011 120.6(2) . . ?
C02H C026 C00U 121.1(2) . . ?
C01W C027 C020 107.2(2) . . ?
C00L C028 C00S 133.5(2) . . ?
C02A C029 C00K 120.9(2) . . ?
C029 C02A C02F 120.1(2) . . ?
C02C C02B C02K 120.5(2) . . ?
C02B C02C C016 120.9(2) . . ?
C02L C02D C00R 107.3(2) . . ?
N00C C02E C02L 109.4(2) . . ?
C025 C02F C02A 119.7(2) . . ?
C02O C02G C01Y 120.3(2) . . ?
C02M C02H C026 120.1(3) . . ?
C01R C02I C024 107.0(2) . . ?
C02M C02J C01Z 120.9(3) . . ?
C022 C02K C02B 119.0(2) . . ?
C02D C02L C02E 107.4(2) . . ?
C02J C02M C02H 119.4(2) . . ?
C023 C02N C02O 120.8(2) . . ?
C02G C02O C02N 119.3(2) . . ?
F001 B02P F002 111.2(2) . . ?
F001 B02P N00A 111.7(2) . . ?
F001 B02P N00F 111.6(2) . . ?
F002 B02P N00A 108.6(2) . . ?
F002 B02P N00F 109.5(2) . . ?
N00F B02P N00A 103.9(2) . . ?
F003 B02Q F005 111.3(2) . . ?
F003 B02Q N009 111.5(2) . . ?
F003 B02Q N00D 110.9(2) . . ?
F005 B02Q N009 108.8(2) . . ?
F005 B02Q N00D 110.6(2) . . ?
N00D B02Q N009 103.4(2) . . ?
F006 B02R N00E 108.4(2) . . ?
F006 B02R N00G 110.4(2) . . ?
F007 B02R F006 111.6(2) . . ?
F007 B02R N00E 111.5(2) . . ?
F007 B02R N00G 111.0(2) . . ?
N00G B02R N00E 103.5(2) . . ?
F004 B02S F008 111.0(2) . . ?
F004 B02S N00B 111.6(2) . . ?
F004 B02S N00C 111.6(2) . . ?
F008 B02S N00B 107.8(2) . . ?
F008 B02S N00C 110.1(2) . . ?
N00C B02S N00B 104.4(2) . . ?

_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 1.465
_oxdiff_exptl_absorpt_empirical_full_min 0.737
