# Supplementary Information (SI) for Dalton Transactions.
# 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_kv_acm_ar_05_auto
_database_code_depnum_ccdc_archive 'CCDC 2380850'
loop_
_audit_author_name
_audit_author_address
'Krishnan Venkatasubbaiah'
;National Institute of Science Education and Research (NISER)
India
;
_audit_update_record             
;
2024-08-30 deposited with the CCDC.	2024-09-24 downloaded from the CCDC.
;
_audit_creation_date             2024-04-25
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ACM-AR-05
_chemical_formula_moiety         'C28 H13 B F10 O2 S'
_chemical_formula_sum            'C28 H13 B F10 O2 S'
_chemical_formula_weight         614.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N B F O S'
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'
O O 0.0492 0.0322 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.88200(10)
_cell_length_b                   11.7045(2)
_cell_length_c                   14.6627(3)
_cell_angle_alpha                71.659(2)
_cell_angle_beta                 81.2320(10)
_cell_angle_gamma                76.3720(10)
_cell_volume                     1401.08(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16641
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.8230
_cell_measurement_theta_min      4.0520
_shelx_estimated_absorpt_T_max   0.849
_shelx_estimated_absorpt_T_min   0.806
_exptl_absorpt_coefficient_mu    1.874
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_preparation       Dichloromethane/n-hexane
_exptl_crystal_recrystallization_method 'slow evaporation'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22444
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.112
_diffrn_reflns_theta_min         4.061
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -108.00 -28.00   0.50    0.23    --  -38.50 164.00 -50.00  160
  2  ω    -81.00   1.00   0.50    0.23    --  -38.50 116.00 160.00  164
  3  ω   -105.00 -50.00   0.50    0.23    --  -38.50-164.00 -75.00  110
  4  ω     49.00 119.00   0.50    0.23    --   49.56-164.00 -75.00  140
  5  ω     20.00  92.00   0.50    0.23    --   49.56-116.00  72.00  144
  6  ω    102.00 172.00   0.50    0.92    --  107.46 116.00 160.00  140
  7  ω     43.00 110.00   0.50    0.92    --  107.46-116.00  72.00  134
  8  ω     49.00 139.00   0.50    0.92    --  107.46-164.00 -75.00  180
  9  ω     72.00 156.00   0.50    0.92    --  107.46 164.00 -50.00  168
 10  ω   -101.00 -21.00   0.50    0.23    --  -38.50 -68.00 -56.98  160
 11  ω   -101.00 -26.00   0.50    0.23    --  -38.50 -60.00  25.57  150
 12  ω   -101.00 -23.00   0.50    0.23    --  -38.50 -64.00 -94.17  156
 13  ω     46.00 116.00   0.50    0.23    --   49.56  37.00 120.00  140
 14  ω    -17.00  53.00   0.50    0.23    --   49.56 -37.00 -30.00  140
 15  ω     46.00 116.00   0.50    0.23    --   49.56  37.00 -90.00  140
 16  ω     39.00 107.00   0.50    0.92    --  107.46 -94.00 -60.00  136
 17  ω     95.00 170.00   0.50    0.92    --  107.46  61.00  30.00  150
 18  ω     43.00 112.00   0.50    0.92    --  107.46 -45.00  30.00  138
 19  ω     45.00 121.00   0.50    0.92    --  107.46 -61.00  60.00  152
 20  ω     39.00 107.00   0.50    0.92    --  107.46 -94.00-180.00  136
 21  ω     39.00 107.00   0.50    0.92    --  107.46 -94.00   0.00  136
 22  ω     45.00 121.00   0.50    0.92    --  107.46 -61.00 -30.00  152
 23  ω     45.00 113.00   0.50    0.92    --  107.46-125.00 -90.00  136
 24  ω     39.00 111.00   0.50    0.92    --  107.46 -30.00  90.00  144
 25  ω     45.00 113.00   0.50    0.92    --  107.46-125.00 150.00  136
 26  ω    103.00 172.00   0.50    0.92    --  107.46  45.00-180.00  138
 27  ω     39.00 107.00   0.50    0.92    --  107.46 -94.00 -30.00  136
 28  ω     39.00 116.00   0.50    0.92    --  107.46 -15.00  30.00  154
 29  ω     39.00 116.00   0.50    0.92    --  107.46 -15.00-120.00  154
 30  ω    103.00 172.00   0.50    0.92    --  107.46  45.00  60.00  138
 31  ω     39.00 111.00   0.50    0.92    --  107.46 -30.00-180.00  144
 32  ω     97.00 170.00   0.50    0.92    --  107.46 125.00  30.00  146
 33  ω     66.00 107.00   0.50    0.92    --  107.46 -94.00 -90.00   82
 34  ω     77.00 107.00   0.50    0.92    --  107.46 -94.00  90.00   60
 35  ω     43.00 111.00   0.50    0.92    --  107.46 -30.00-120.00  136
 36  ω    141.00 175.00   0.50    0.92    --  107.46  15.00  90.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0945926000
_diffrn_orient_matrix_UB_12      -0.0957816000
_diffrn_orient_matrix_UB_13      -0.0495545000
_diffrn_orient_matrix_UB_21      0.0055070000
_diffrn_orient_matrix_UB_22      -0.0998178000
_diffrn_orient_matrix_UB_23      0.0981016000
_diffrn_orient_matrix_UB_31      -0.1520039000
_diffrn_orient_matrix_UB_32      -0.0298625000
_diffrn_orient_matrix_UB_33      -0.0161736000
_diffrn_oxdiff_digest_frames     
;
01815593c009dac805c37f77a8f7d26bc5000330c16
;
_diffrn_oxdiff_digest_hkl        
;
011eb8aa40eb687a3de05a45b390032021cd57
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5556
_reflns_number_total             5864
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5864
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.085
_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)+(0.0692P)²+0.4777P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1145
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C9(H9), C3(H3), C7(H7), C6(H6), C12(H12), C13(H13), C16(H16),
 C15(H15), C14(H14)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_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
S1 S 0.57701(4) 0.15612(3) 0.39836(2) 0.02270(10) Uani 1 1 d . . . . .
F5 F 0.39162(9) 0.49784(8) 0.13846(6) 0.02451(18) Uani 1 1 d . . . . .
F10 F 0.54853(9) 0.56584(8) 0.28746(6) 0.02549(19) Uani 1 1 d . . . . .
F9 F 0.79897(11) 0.66173(8) 0.22484(7) 0.0306(2) Uani 1 1 d . . . . .
F1 F 0.56683(11) 0.06660(8) 0.24189(6) 0.0314(2) Uani 1 1 d . . . . .
F6 F 0.82407(10) 0.19425(8) 0.22582(7) 0.0309(2) Uani 1 1 d . . . . .
F4 F 0.30845(11) 0.48000(9) -0.02369(6) 0.0327(2) Uani 1 1 d . . . . .
O1 O 0.38383(10) 0.38109(9) 0.33252(7) 0.0198(2) Uani 1 1 d . . . . .
F8 F 1.06476(11) 0.53066(10) 0.15674(7) 0.0378(2) Uani 1 1 d . . . . .
F7 F 1.07313(10) 0.29567(10) 0.15876(8) 0.0404(2) Uani 1 1 d . . . . .
F3 F 0.36428(14) 0.25722(11) -0.05788(7) 0.0441(3) Uani 1 1 d . . . . .
F2 F 0.49434(14) 0.05249(9) 0.07604(7) 0.0431(3) Uani 1 1 d . . . . .
O2 O -0.11852(12) 0.78184(10) 0.46518(8) 0.0291(2) Uani 1 1 d . . . . .
C5 C 0.25426(15) 0.50788(13) 0.42594(10) 0.0205(3) Uani 1 1 d . . . . .
C4 C 0.20317(16) 0.52537(13) 0.51716(10) 0.0225(3) Uani 1 1 d . . . . .
H4 H 0.253509 0.472020 0.572207 0.027 Uiso 1 1 calc R . . . .
C10 C 0.57048(15) 0.22409(13) 0.48747(10) 0.0216(3) Uani 1 1 d . . . . .
C8 C 0.37959(15) 0.40698(12) 0.41303(9) 0.0195(3) Uani 1 1 d . . . . .
C9 C 0.48536(15) 0.34085(13) 0.48291(10) 0.0212(3) Uani 1 1 d . . . . .
H9 H 0.498932 0.378220 0.529169 0.025 Uiso 1 1 calc R . . . .
C2 C 0.00521(15) 0.69692(13) 0.44675(11) 0.0235(3) Uani 1 1 d . . . . .
C22 C 0.41359(15) 0.38483(13) 0.12732(10) 0.0218(3) Uani 1 1 d . . . . .
C11 C 0.65330(16) 0.14839(13) 0.57318(10) 0.0232(3) Uani 1 1 d . . . . .
C17 C 0.47706(15) 0.28269(13) 0.19983(10) 0.0212(3) Uani 1 1 d . . . . .
C3 C 0.08106(16) 0.61894(14) 0.52744(10) 0.0245(3) Uani 1 1 d . . . . .
H3 H 0.048253 0.630620 0.589209 0.029 Uiso 1 1 calc R . . . .
C23 C 0.67353(15) 0.37318(13) 0.26239(9) 0.0212(3) Uani 1 1 d . . . . .
C28 C 0.67640(15) 0.49236(13) 0.25812(10) 0.0216(3) Uani 1 1 d . . . . .
C7 C 0.05691(16) 0.68296(13) 0.35543(11) 0.0236(3) Uani 1 1 d . . . . .
H7 H 0.008138 0.737794 0.300282 0.028 Uiso 1 1 calc R . . . .
C6 C 0.17986(15) 0.58857(13) 0.34581(10) 0.0219(3) Uani 1 1 d . . . . .
H6 H 0.214260 0.578458 0.283704 0.026 Uiso 1 1 calc R . . . .
C12 C 0.60889(17) 0.17077(14) 0.66270(11) 0.0258(3) Uani 1 1 d . . . . .
H12 H 0.523060 0.234758 0.668819 0.031 Uiso 1 1 calc R . . . .
C18 C 0.50120(17) 0.17182(14) 0.17881(10) 0.0255(3) Uani 1 1 d . . . . .
C27 C 0.80513(17) 0.54630(14) 0.22433(10) 0.0246(3) Uani 1 1 d . . . . .
C21 C 0.37333(16) 0.37818(14) 0.04203(10) 0.0259(3) Uani 1 1 d . . . . .
C24 C 0.81331(16) 0.31057(14) 0.22782(11) 0.0248(3) Uani 1 1 d . . . . .
C19 C 0.46513(19) 0.16165(15) 0.09359(11) 0.0303(3) Uani 1 1 d . . . . .
C26 C 0.93984(17) 0.48006(15) 0.19087(11) 0.0282(3) Uani 1 1 d . . . . .
C25 C 0.94367(17) 0.36104(15) 0.19247(11) 0.0286(3) Uani 1 1 d . . . . .
C13 C 0.6887(2) 0.10064(15) 0.74257(11) 0.0312(3) Uani 1 1 d . . . . .
H13 H 0.658065 0.117298 0.802817 0.037 Uiso 1 1 calc R . . . .
C16 C 0.77930(18) 0.05264(15) 0.56644(12) 0.0296(3) Uani 1 1 d . . . . .
H16 H 0.811184 0.035922 0.506302 0.035 Uiso 1 1 calc R . . . .
C1 C -0.20793(18) 0.85680(14) 0.38606(13) 0.0314(3) Uani 1 1 d . . . . .
H1A H -0.146148 0.912664 0.340232 0.047 Uiso 1 1 calc GR . . . .
H1B H -0.302644 0.904740 0.410276 0.047 Uiso 1 1 calc GR . . . .
H1C H -0.236084 0.804209 0.353642 0.047 Uiso 1 1 calc GR . . . .
C15 C 0.8578(2) -0.01783(16) 0.64662(13) 0.0366(4) Uani 1 1 d . . . . .
H15 H 0.942537 -0.082913 0.641284 0.044 Uiso 1 1 calc R . . . .
C20 C 0.40011(19) 0.26588(16) 0.02500(11) 0.0310(3) Uani 1 1 d . . . . .
C14 C 0.8132(2) 0.00616(16) 0.73467(12) 0.0354(4) Uani 1 1 d . . . . .
H14 H 0.867776 -0.041969 0.789438 0.042 Uiso 1 1 calc R . . . .
B1 B 0.52379(17) 0.30548(14) 0.29409(11) 0.0202(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
S1 C10 1.7184(14) . ?
S1 B1 1.9407(16) . ?
F5 C22 1.3487(16) . ?
F10 C28 1.3559(16) . ?
F9 C27 1.3416(17) . ?
F1 C18 1.3495(17) . ?
F6 C24 1.3515(17) . ?
F4 C21 1.3430(17) . ?
O1 C8 1.3012(16) . ?
O1 B1 1.4925(17) . ?
F8 C26 1.3365(17) . ?
F7 C25 1.3424(17) . ?
F3 C20 1.3412(17) . ?
F2 C19 1.3403(18) . ?
O2 C2 1.3536(17) . ?
O2 C1 1.4346(19) . ?
C5 C4 1.4073(19) . ?
C5 C8 1.4583(18) . ?
C5 C6 1.3976(19) . ?
C4 C3 1.376(2) . ?
C10 C9 1.384(2) . ?
C10 C11 1.4762(19) . ?
C8 C9 1.4083(18) . ?
C2 C3 1.400(2) . ?
C2 C7 1.395(2) . ?
C22 C17 1.3938(19) . ?
C22 C21 1.381(2) . ?
C11 C12 1.399(2) . ?
C11 C16 1.401(2) . ?
C17 C18 1.388(2) . ?
C17 B1 1.616(2) . ?
C23 C28 1.383(2) . ?
C23 C24 1.3960(19) . ?
C23 B1 1.640(2) . ?
C28 C27 1.386(2) . ?
C7 C6 1.3841(19) . ?
C12 C13 1.386(2) . ?
C18 C19 1.383(2) . ?
C27 C26 1.377(2) . ?
C21 C20 1.374(2) . ?
C24 C25 1.380(2) . ?
C19 C20 1.381(2) . ?
C26 C25 1.378(2) . ?
C13 C14 1.387(2) . ?
C16 C15 1.385(2) . ?
C15 C14 1.386(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 S1 B1 97.52(7) . . ?
C8 O1 B1 122.35(10) . . ?
C2 O2 C1 117.33(12) . . ?
C4 C5 C8 122.06(12) . . ?
C6 C5 C4 118.65(12) . . ?
C6 C5 C8 119.28(12) . . ?
C3 C4 C5 120.67(13) . . ?
C9 C10 S1 122.52(11) . . ?
C9 C10 C11 120.92(13) . . ?
C11 C10 S1 116.45(10) . . ?
O1 C8 C5 114.56(11) . . ?
O1 C8 C9 122.59(12) . . ?
C9 C8 C5 122.84(12) . . ?
C10 C9 C8 123.20(12) . . ?
O2 C2 C3 115.36(13) . . ?
O2 C2 C7 124.46(13) . . ?
C7 C2 C3 120.17(13) . . ?
F5 C22 C17 119.42(12) . . ?
F5 C22 C21 116.85(13) . . ?
C21 C22 C17 123.72(13) . . ?
C12 C11 C10 121.02(13) . . ?
C12 C11 C16 118.41(13) . . ?
C16 C11 C10 120.57(13) . . ?
C22 C17 B1 118.03(12) . . ?
C18 C17 C22 114.49(13) . . ?
C18 C17 B1 127.36(12) . . ?
C4 C3 C2 119.91(13) . . ?
C28 C23 C24 113.74(13) . . ?
C28 C23 B1 127.37(12) . . ?
C24 C23 B1 118.67(12) . . ?
F10 C28 C23 120.81(12) . . ?
F10 C28 C27 114.98(12) . . ?
C23 C28 C27 124.21(13) . . ?
C6 C7 C2 119.45(13) . . ?
C7 C6 C5 121.10(13) . . ?
C13 C12 C11 120.75(14) . . ?
F1 C18 C17 120.22(13) . . ?
F1 C18 C19 116.27(13) . . ?
C19 C18 C17 123.50(14) . . ?
F9 C27 C28 120.32(13) . . ?
F9 C27 C26 120.25(13) . . ?
C26 C27 C28 119.44(14) . . ?
F4 C21 C22 120.64(14) . . ?
F4 C21 C20 120.10(13) . . ?
C20 C21 C22 119.26(14) . . ?
F6 C24 C23 119.44(13) . . ?
F6 C24 C25 116.52(13) . . ?
C25 C24 C23 124.02(14) . . ?
F2 C19 C18 121.01(15) . . ?
F2 C19 C20 119.56(14) . . ?
C20 C19 C18 119.42(14) . . ?
F8 C26 C27 120.52(14) . . ?
F8 C26 C25 120.44(14) . . ?
C27 C26 C25 119.04(13) . . ?
F7 C25 C24 120.55(14) . . ?
F7 C25 C26 119.90(13) . . ?
C26 C25 C24 119.54(14) . . ?
C12 C13 C14 120.10(15) . . ?
C15 C16 C11 120.62(15) . . ?
C16 C15 C14 120.29(15) . . ?
F3 C20 C21 120.40(15) . . ?
F3 C20 C19 120.01(15) . . ?
C21 C20 C19 119.59(14) . . ?
C15 C14 C13 119.82(14) . . ?
O1 B1 S1 105.95(9) . . ?
O1 B1 C17 107.19(10) . . ?
O1 B1 C23 112.98(11) . . ?
C17 B1 S1 113.81(10) . . ?
C17 B1 C23 108.44(11) . . ?
C23 B1 S1 108.57(9) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 215.9 54.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.481
_oxdiff_exptl_absorpt_empirical_full_min 0.711
####################################################################### 
# 
# 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_kv-acm-nap-sobf5
_database_code_depnum_ccdc_archive 'CCDC 2380853'
loop_
_audit_author_name
_audit_author_address
'Krishnan Venkatasubbaiah'
;National Institute of Science Education and Research (NISER)
India
;
_audit_update_record             
;
2024-08-30 deposited with the CCDC.	2024-09-24 downloaded from the CCDC.
;
_audit_creation_date             2023-05-23
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H13 B F10 O S'
_chemical_formula_sum            'C31 H13 B F10 O S'
_chemical_formula_weight         634.28
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H S  B F O'
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'
O O 0.0492 0.0322 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9743(4)
_cell_length_b                   11.7030(4)
_cell_length_c                   15.0237(4)
_cell_angle_alpha                74.848(3)
_cell_angle_beta                 82.963(3)
_cell_angle_gamma                71.503(4)
_cell_volume                     1443.00(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15154
_cell_measurement_temperature    109(13)
_cell_measurement_theta_max      75.2180
_cell_measurement_theta_min      3.9880
_shelx_estimated_absorpt_T_max   0.825
_shelx_estimated_absorpt_T_min   0.785
_exptl_absorpt_coefficient_mu    1.814
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46b (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull light orange'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             636
_exptl_crystal_preparation       chloroform/hexane
_exptl_crystal_recrystallization_method 'slow evaporation'
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0991
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19128
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.012
_diffrn_reflns_theta_min         4.099
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      109(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -103.00 -34.00   0.50    2.25    --  -38.50 -43.00  78.00  138
  2  ω     45.00 114.00   0.50    2.25    --   49.31  43.00-130.00  138
  3  ω    -16.00  53.00   0.50    2.25    --   49.31 -43.00  78.00  138
  4  ω     99.00 168.00   0.50    9.00    --  102.63  43.00-130.00  138
  5  ω     38.00 107.00   0.50    9.00    --  102.63 -43.00  78.00  138
  6  ω    -62.00  26.00   0.50    2.25    --  -38.50  77.00-120.00  176
  7  ω    -42.00  27.00   0.50    2.25    --  -38.50  43.00-130.00  138
  8  ω   -105.00 -35.00   0.50    2.25    --  -38.50 -37.00 120.00  140
  9  ω   -101.00 -27.00   0.50    2.25    --  -38.50 -57.00  60.00  148
 10  ω     24.00 100.00   0.50    2.25    --   49.31-125.00 -30.00  152
 11  ω     46.00 116.00   0.50    2.25    --   49.31  37.00-150.00  140
 12  ω     80.00 167.00   0.50    9.00    --  102.63  77.00-180.00  174
 13  ω     40.00 116.00   0.50    9.00    --  102.63 -61.00-150.00  152
 14  ω     34.00 110.00   0.50    9.00    --  102.63 -94.00   0.00  152
 15  ω     38.00 118.00   0.50    9.00    --  102.63-125.00   0.00  160
 16  ω     95.00 171.00   0.50    9.00    --  102.63  15.00-180.00  152
 17  ω     40.00 116.00   0.50    9.00    --  102.63 -61.00  90.00  152
 18  ω     40.00 116.00   0.50    9.00    --  102.63 -61.00 -60.00  152
 19  ω     99.00 171.00   0.50    9.00    --  102.63  30.00 120.00  144
 20  ω     40.00 116.00   0.50    9.00    --  102.63 -61.00   0.00  152
 21  ω     98.00 167.00   0.50    9.00    --  102.63  45.00  30.00  138
 22  ω     38.00 107.00   0.50    9.00    --  102.63 -45.00-150.00  138
 23  ω     38.00 118.00   0.50    9.00    --  102.63-125.00-150.00  160
 24  ω     99.00 171.00   0.50    9.00    --  102.63  30.00 -90.00  144
 25  ω     34.00 110.00   0.50    9.00    --  102.63 -94.00-150.00  152
 26  ω     95.00 171.00   0.50    9.00    --  102.63  15.00-150.00  152
 27  ω     98.00 167.00   0.50    9.00    --  102.63  45.00  90.00  138
 28  ω     38.00 107.00   0.50    9.00    --  102.63 -45.00 -90.00  138
 29  ω     38.00 118.00   0.50    9.00    --  102.63-125.00 120.00  160
 30  ω     94.00 168.00   0.50    9.00    --  102.63 125.00 120.00  148
 31  ω     38.00  90.00   0.50    2.25    --   49.31  57.00 -90.00  104
 32  ω     26.00 114.00   0.50    2.25    --   49.31  77.00 -30.00  176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0164508000
_diffrn_orient_matrix_UB_12      0.1354512000
_diffrn_orient_matrix_UB_13      -0.0516540000
_diffrn_orient_matrix_UB_21      0.1674050000
_diffrn_orient_matrix_UB_22      -0.0155726000
_diffrn_orient_matrix_UB_23      0.0258524000
_diffrn_orient_matrix_UB_31      0.0673279000
_diffrn_orient_matrix_UB_32      -0.0426508000
_diffrn_orient_matrix_UB_33      -0.0892784000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5135
_reflns_number_total             5833
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5833
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0893
_refine_ls_restrained_S_all      1.096
_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)+(0.1782P)²+1.6255P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2742
_refine_ls_wR_factor_ref         0.2816
_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:
 C10(H10), C14(H14), C43(H43), C3(H3), C40(H40), C2(H2), C5(H5), C8(H8),
 C44(H44), C41(H41), C42(H42), C7(H7), C6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
S12 S 0.35903(10) 0.82716(8) 0.61702(6) 0.0363(3) Uani 1 1 d . . . . .
F25 F 0.5983(2) 0.5000(2) 0.86657(14) 0.0413(5) Uani 1 1 d . . . . .
F36 F 0.4553(3) 0.4169(2) 0.71359(16) 0.0436(5) Uani 1 1 d . . . . .
F34 F 0.1396(2) 0.7886(2) 0.79393(16) 0.0450(5) Uani 1 1 d . . . . .
F26 F 0.6879(3) 0.5333(2) 1.01799(16) 0.0527(6) Uani 1 1 d . . . . .
F37 F 0.2340(3) 0.3109(2) 0.78453(17) 0.0501(6) Uani 1 1 d . . . . .
O16 O 0.5914(3) 0.6040(2) 0.68074(16) 0.0338(5) Uani 1 1 d . . . . .
F23 F 0.3778(3) 0.9348(2) 0.76185(16) 0.0509(6) Uani 1 1 d . . . . .
F35 F -0.0823(3) 0.6795(3) 0.86554(19) 0.0596(7) Uani 1 1 d . . . . .
F24 F 0.4657(4) 0.9649(3) 0.91481(17) 0.0623(7) Uani 1 1 d . . . . .
F38 F -0.0388(3) 0.4391(3) 0.86283(18) 0.0609(7) Uani 1 1 d . . . . .
F27 F 0.6208(4) 0.7666(3) 1.04445(17) 0.0627(7) Uani 1 1 d . . . . .
C39 C 0.3321(4) 0.8334(3) 0.4386(2) 0.0351(7) Uani 1 1 d . . . . .
C1 C 0.7534(4) 0.4718(3) 0.5925(2) 0.0359(7) Uani 1 1 d . . . . .
C15 C 0.6099(4) 0.5758(3) 0.6012(2) 0.0340(7) Uani 1 1 d . . . . .
C22 C 0.5662(4) 0.6169(4) 0.8752(2) 0.0383(8) Uani 1 1 d . . . . .
C10 C 0.8158(4) 0.4528(3) 0.5084(3) 0.0363(7) Uani 1 1 d . . . . .
H10 H 0.764916 0.505041 0.454055 0.044 Uiso 1 1 calc R . . . .
C17 C 0.4890(4) 0.7158(3) 0.8055(2) 0.0357(7) Uani 1 1 d . . . . .
C13 C 0.4039(4) 0.7571(3) 0.5269(2) 0.0348(7) Uani 1 1 d . . . . .
C29 C 0.1659(4) 0.6706(4) 0.7897(2) 0.0388(8) Uani 1 1 d . . . . .
C14 C 0.5080(4) 0.6411(3) 0.5294(2) 0.0350(7) Uani 1 1 d . . . . .
H14 H 0.510693 0.603699 0.479976 0.042 Uiso 1 1 calc R . . . .
C28 C 0.3090(4) 0.6088(3) 0.7498(2) 0.0369(7) Uani 1 1 d . . . . .
C9 C 0.9571(4) 0.3547(3) 0.5012(3) 0.0380(8) Uani 1 1 d . . . . .
C33 C 0.3235(4) 0.4877(4) 0.7501(2) 0.0374(8) Uani 1 1 d . . . . .
C32 C 0.2110(4) 0.4283(4) 0.7867(3) 0.0414(8) Uani 1 1 d . . . . .
C18 C 0.4573(4) 0.8317(4) 0.8219(2) 0.0402(8) Uani 1 1 d . . . . .
C43 C 0.1111(5) 0.9828(4) 0.3538(3) 0.0463(9) Uani 1 1 d . . . . .
H43 H 0.005125 1.034217 0.353089 0.056 Uiso 1 1 calc R . . . .
C3 C 0.9634(4) 0.2993(4) 0.6689(3) 0.0421(8) Uani 1 1 d . . . . .
H3 H 1.012062 0.246926 0.723834 0.051 Uiso 1 1 calc R . . . .
C4 C 1.0317(4) 0.2787(3) 0.5829(3) 0.0400(8) Uani 1 1 d . . . . .
C40 C 0.4209(5) 0.8296(4) 0.3551(3) 0.0418(8) Uani 1 1 d . . . . .
H40 H 0.526030 0.776877 0.355112 0.050 Uiso 1 1 calc R . . . .
C2 C 0.8284(4) 0.3933(4) 0.6747(3) 0.0404(8) Uani 1 1 d . . . . .
H2 H 0.784434 0.406410 0.733340 0.049 Uiso 1 1 calc R . . . .
C5 C 1.1756(5) 0.1812(4) 0.5740(3) 0.0452(9) Uani 1 1 d . . . . .
H5 H 1.228986 0.129301 0.627648 0.054 Uiso 1 1 calc R . . . .
C30 C 0.0509(4) 0.6154(4) 0.8275(3) 0.0455(9) Uani 1 1 d . . . . .
C20 C 0.5781(5) 0.7497(4) 0.9676(3) 0.0464(9) Uani 1 1 d . . . . .
C8 C 1.0225(4) 0.3333(4) 0.4142(3) 0.0395(8) Uani 1 1 d . . . . .
H8 H 0.971429 0.383952 0.359479 0.047 Uiso 1 1 calc R . . . .
C21 C 0.6115(4) 0.6328(4) 0.9545(3) 0.0431(9) Uani 1 1 d . . . . .
C19 C 0.5004(5) 0.8514(4) 0.9017(3) 0.0461(9) Uani 1 1 d . . . . .
C44 C 0.1761(4) 0.9112(3) 0.4364(3) 0.0401(8) Uani 1 1 d . . . . .
H44 H 0.114813 0.914530 0.492450 0.048 Uiso 1 1 calc R . . . .
C31 C 0.0723(5) 0.4939(4) 0.8266(3) 0.0460(9) Uani 1 1 d . . . . .
C41 C 0.3552(5) 0.9026(4) 0.2732(3) 0.0487(9) Uani 1 1 d . . . . .
H41 H 0.416049 0.900578 0.216951 0.058 Uiso 1 1 calc R . . . .
C42 C 0.2004(5) 0.9794(4) 0.2722(3) 0.0489(9) Uani 1 1 d . . . . .
H42 H 0.156289 1.029452 0.215403 0.059 Uiso 1 1 calc R . . . .
C7 C 1.1604(5) 0.2391(4) 0.4085(3) 0.0462(9) Uani 1 1 d . . . . .
H7 H 1.204868 0.225621 0.350045 0.055 Uiso 1 1 calc R . . . .
C6 C 1.2346(5) 0.1634(4) 0.4899(3) 0.0477(9) Uani 1 1 d . . . . .
H6 H 1.328540 0.098072 0.485543 0.057 Uiso 1 1 calc R . . . .
B11 B 0.4416(4) 0.6816(4) 0.7173(3) 0.0334(8) 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
S12 C13 1.704(4) . ?
S12 B11 1.962(4) . ?
F25 C22 1.344(5) . ?
F36 C33 1.358(4) . ?
F34 C29 1.343(5) . ?
F26 C21 1.345(5) . ?
F37 C32 1.331(5) . ?
O16 C15 1.299(4) . ?
O16 B11 1.496(4) . ?
F23 C18 1.350(5) . ?
F35 C30 1.344(5) . ?
F24 C19 1.327(5) . ?
F38 C31 1.339(4) . ?
F27 C20 1.340(5) . ?
C39 C13 1.483(5) . ?
C39 C40 1.403(5) . ?
C39 C44 1.406(5) . ?
C1 C15 1.485(5) . ?
C1 C10 1.362(5) . ?
C1 C2 1.428(5) . ?
C15 C14 1.397(5) . ?
C22 C17 1.397(5) . ?
C22 C21 1.379(5) . ?
C10 H10 0.9500 . ?
C10 C9 1.430(5) . ?
C17 C18 1.376(5) . ?
C17 B11 1.620(5) . ?
C13 C14 1.377(5) . ?
C29 C28 1.407(5) . ?
C29 C30 1.376(5) . ?
C14 H14 0.9500 . ?
C28 C33 1.381(5) . ?
C28 B11 1.633(5) . ?
C9 C4 1.415(5) . ?
C9 C8 1.416(5) . ?
C33 C32 1.384(5) . ?
C32 C31 1.396(6) . ?
C18 C19 1.398(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.381(5) . ?
C43 C42 1.383(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.405(6) . ?
C3 C2 1.365(6) . ?
C4 C5 1.445(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.378(6) . ?
C2 H2 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.351(6) . ?
C30 C31 1.377(6) . ?
C20 C21 1.365(6) . ?
C20 C19 1.382(6) . ?
C8 H8 0.9500 . ?
C8 C7 1.383(6) . ?
C44 H44 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.394(6) . ?
C42 H42 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.408(6) . ?
C6 H6 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
C13 S12 B11 99.00(18) . . ?
C15 O16 B11 124.9(3) . . ?
C40 C39 C13 120.0(3) . . ?
C40 C39 C44 118.8(3) . . ?
C44 C39 C13 121.2(3) . . ?
C10 C1 C15 121.3(3) . . ?
C10 C1 C2 120.2(3) . . ?
C2 C1 C15 118.5(3) . . ?
O16 C15 C1 113.6(3) . . ?
O16 C15 C14 123.0(3) . . ?
C14 C15 C1 123.3(3) . . ?
F25 C22 C17 119.7(3) . . ?
F25 C22 C21 117.3(3) . . ?
C21 C22 C17 123.0(4) . . ?
C1 C10 H10 119.7 . . ?
C1 C10 C9 120.6(3) . . ?
C9 C10 H10 119.7 . . ?
C22 C17 B11 117.0(3) . . ?
C18 C17 C22 115.5(3) . . ?
C18 C17 B11 127.5(3) . . ?
C39 C13 S12 115.7(3) . . ?
C14 C13 S12 124.9(3) . . ?
C14 C13 C39 119.2(3) . . ?
F34 C29 C28 119.3(3) . . ?
F34 C29 C30 117.3(3) . . ?
C30 C29 C28 123.4(4) . . ?
C15 C14 H14 118.5 . . ?
C13 C14 C15 123.1(3) . . ?
C13 C14 H14 118.5 . . ?
C29 C28 B11 117.9(3) . . ?
C33 C28 C29 114.2(3) . . ?
C33 C28 B11 127.8(3) . . ?
C4 C9 C10 118.8(3) . . ?
C4 C9 C8 120.0(4) . . ?
C8 C9 C10 121.2(3) . . ?
F36 C33 C28 120.6(3) . . ?
F36 C33 C32 114.8(3) . . ?
C28 C33 C32 124.6(3) . . ?
F37 C32 C33 121.0(4) . . ?
F37 C32 C31 120.4(3) . . ?
C33 C32 C31 118.6(4) . . ?
F23 C18 C17 121.5(3) . . ?
F23 C18 C19 115.3(4) . . ?
C17 C18 C19 123.1(4) . . ?
C44 C43 H43 120.1 . . ?
C44 C43 C42 119.9(4) . . ?
C42 C43 H43 120.1 . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.2(4) . . ?
C9 C4 C5 117.9(4) . . ?
C3 C4 C9 119.4(3) . . ?
C3 C4 C5 122.7(4) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 119.9(4) . . ?
C41 C40 H40 120.0 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.9(4) . . ?
C3 C2 H2 120.1 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.5(4) . . ?
C6 C5 H5 119.8 . . ?
F35 C30 C29 120.3(4) . . ?
F35 C30 C31 119.8(3) . . ?
C29 C30 C31 120.0(4) . . ?
F27 C20 C21 120.2(4) . . ?
F27 C20 C19 119.5(4) . . ?
C21 C20 C19 120.3(4) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 C9 120.3(4) . . ?
C7 C8 H8 119.8 . . ?
F26 C21 C22 119.7(4) . . ?
F26 C21 C20 120.8(4) . . ?
C20 C21 C22 119.5(4) . . ?
F24 C19 C18 120.9(4) . . ?
F24 C19 C20 120.5(4) . . ?
C20 C19 C18 118.6(4) . . ?
C39 C44 H44 119.6 . . ?
C43 C44 C39 120.7(4) . . ?
C43 C44 H44 119.6 . . ?
F38 C31 C32 120.1(4) . . ?
F38 C31 C30 120.6(4) . . ?
C30 C31 C32 119.3(3) . . ?
C40 C41 H41 119.7 . . ?
C40 C41 C42 120.6(4) . . ?
C42 C41 H41 119.7 . . ?
C43 C42 C41 120.0(4) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C8 C7 H7 120.2 . . ?
C8 C7 C6 119.6(4) . . ?
C6 C7 H7 120.2 . . ?
C5 C6 C7 121.6(4) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
O16 B11 S12 107.1(2) . . ?
O16 B11 C17 105.7(3) . . ?
O16 B11 C28 112.8(3) . . ?
C17 B11 S12 113.4(3) . . ?
C17 B11 C28 109.4(3) . . ?
C28 B11 S12 108.6(2) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 214.3 58.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 4.646
_oxdiff_exptl_absorpt_empirical_full_min 0.145
####################################################################### 
# 
# 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_kv_acm_ar_09_auto
_database_code_depnum_ccdc_archive 'CCDC 2380854'
loop_
_audit_author_name
_audit_author_address
'Krishnan Venkatasubbaiah'
;National Institute of Science Education and Research (NISER)
India
;
_audit_update_record             
;
2024-08-30 deposited with the CCDC.	2024-09-24 downloaded from the CCDC.
;
_audit_creation_date             2024-04-25
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H23 B O2 S'
_chemical_formula_sum            'C28 H23 B O2 S'
_chemical_formula_weight         434.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N B F O S'
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'
O O 0.0492 0.0322 '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/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                   8.3139(2)
_cell_length_b                   19.4235(6)
_cell_length_c                   13.8886(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.258(3)
_cell_angle_gamma                90
_cell_volume                     2219.55(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9669
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      77.8730
_cell_measurement_theta_min      3.9160
_shelx_estimated_absorpt_T_max   0.879
_shelx_estimated_absorpt_T_min   0.843
_exptl_absorpt_coefficient_mu    1.469
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_preparation       Dichlormethane/n-hexane
_exptl_crystal_recrystallization_method 'Slow evaporation'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17918
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.246
_diffrn_reflns_theta_min         3.940
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00  22.00   0.50    5.98    --  -38.50  93.00  68.00  186
  2  ω      0.00  82.00   0.50    5.98    --   49.56 -93.00 -43.00  164
  3  ω     39.00 106.00   0.50   10.95    --  107.46 -93.00 -43.00  134
  4  ω    104.00 176.00   0.50   10.95    --  107.46  93.00  68.00  144
  5  ω   -105.00 -35.00   0.50    5.98    --  -38.50 -37.00 -30.00  140
  6  ω    -42.00  28.00   0.50    5.98    --  -38.50  37.00-180.00  140
  7  ω     38.00 113.00   0.50    5.98    --   49.56  57.00 150.00  150
  8  ω     39.00 107.00   0.50   10.95    --  107.46 -94.00 150.00  136
  9  ω     39.00 111.00   0.50   10.95    --  107.46 -30.00 150.00  144
 10  ω     39.00 107.00   0.50   10.95    --  107.46 -94.00 120.00  136
 11  ω     45.00 121.00   0.50   10.95    --  107.46 -61.00 -60.00  152
 12  ω     97.00 170.00   0.50   10.95    --  107.46 125.00-180.00  146
 13  ω    103.00 172.00   0.50   10.95    --  107.46  77.00  60.00  138
 14  ω     45.00 113.00   0.50   10.95    --  107.46-125.00  60.00  136
 15  ω     96.00 164.00   0.50   10.95    --  107.46  61.00 -30.00  136
 16  ω     44.00 102.00   0.50   10.95    --  107.46 -45.00  30.00  116
 17  ω     51.00 105.00   0.50   10.95    --  107.46 -94.00 -90.00  108
 18  ω    100.00 174.00   0.50   10.95    --  107.46  15.00-180.00  148
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0813676000
_diffrn_orient_matrix_UB_12      0.0714050000
_diffrn_orient_matrix_UB_13      0.0083561000
_diffrn_orient_matrix_UB_21      -0.0836543000
_diffrn_orient_matrix_UB_22      0.0161814000
_diffrn_orient_matrix_UB_23      0.0894877000
_diffrn_orient_matrix_UB_31      0.1463150000
_diffrn_orient_matrix_UB_32      -0.0305145000
_diffrn_orient_matrix_UB_33      0.0670283000
_diffrn_oxdiff_digest_frames     
;
01b5f0287aec1942ae91e18c1c6a40164a000253374
;
_diffrn_oxdiff_digest_hkl        
;
01999fe90f613e267f9bcd6aa28422bfb26cb7
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4048
_reflns_number_total             4652
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4652
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      1.067
_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)+(0.0508P)²+0.8209P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1052
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C19(H19), C9(H9), C22(H22), C25(H25), C8(H8), C20(H20), C21(H21),
 C5(H5), C15(H15), C28(H28), C11(H11), C6(H6), C24(H24), C18(H18), C13(H13),
 C27(H27), C26(H26), C14(H14), C12(H12)
2.b Idealised Me refined as rotating group:
 C16(H16a,H16b,H16c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
S1 S 0.34799(4) 0.36311(2) 0.91510(3) 0.02305(11) Uani 1 1 d . . . . .
O1 O 0.24444(12) 0.36677(5) 1.09835(7) 0.0226(2) Uani 1 1 d . . . . .
O2 O 0.08280(15) 0.55892(6) 1.43416(8) 0.0328(3) Uani 1 1 d . . . . .
C17 C 0.32820(16) 0.24848(8) 1.04381(11) 0.0221(3) Uani 1 1 d . . . . .
C2 C 0.20527(17) 0.46793(8) 1.00145(11) 0.0231(3) Uani 1 1 d . . . . .
H2 H 0.150952 0.511077 0.995421 0.028 Uiso 1 1 calc R . . . .
C19 C 0.42663(18) 0.13620(8) 0.99889(12) 0.0274(3) Uani 1 1 d . . . . .
H19 H 0.436289 0.102872 0.949991 0.033 Uiso 1 1 calc R . . . .
C4 C 0.17708(17) 0.46667(8) 1.17823(11) 0.0230(3) Uani 1 1 d . . . . .
C23 C 0.04551(17) 0.30520(8) 0.96708(11) 0.0225(3) Uani 1 1 d . . . . .
C9 C 0.16785(18) 0.53858(8) 1.18401(11) 0.0256(3) Uani 1 1 d . . . . .
H9 H 0.183639 0.565603 1.129125 0.031 Uiso 1 1 calc R . . . .
C10 C 0.29949(17) 0.49345(8) 0.84435(11) 0.0231(3) Uani 1 1 d . . . . .
C22 C 0.39435(17) 0.23363(8) 1.14008(11) 0.0246(3) Uani 1 1 d . . . . .
H22 H 0.382916 0.266270 1.189589 0.030 Uiso 1 1 calc R . . . .
C25 C -0.15655(19) 0.26215(8) 0.83567(12) 0.0284(3) Uani 1 1 d . . . . .
H25 H -0.182137 0.245884 0.770769 0.034 Uiso 1 1 calc R . . . .
C8 C 0.13625(19) 0.57098(8) 1.26792(11) 0.0264(3) Uani 1 1 d . . . . .
H8 H 0.129491 0.619766 1.270250 0.032 Uiso 1 1 calc R . . . .
C20 C 0.49298(18) 0.12349(8) 1.09454(12) 0.0278(3) Uani 1 1 d . . . . .
H20 H 0.549317 0.081694 1.111533 0.033 Uiso 1 1 calc R . . . .
C21 C 0.47642(18) 0.17226(9) 1.16509(12) 0.0279(3) Uani 1 1 d . . . . .
H21 H 0.521244 0.163831 1.230874 0.033 Uiso 1 1 calc R . . . .
C5 C 0.15525(19) 0.42815(8) 1.26107(11) 0.0269(3) Uani 1 1 d . . . . .
H5 H 0.161400 0.379349 1.259020 0.032 Uiso 1 1 calc R . . . .
C1 C 0.27596(16) 0.44490(8) 0.92301(11) 0.0224(3) Uani 1 1 d . . . . .
C15 C 0.27931(18) 0.47182(8) 0.74742(11) 0.0261(3) Uani 1 1 d . . . . .
H15 H 0.256664 0.424823 0.732059 0.031 Uiso 1 1 calc R . . . .
B1 B 0.2326(2) 0.31850(9) 1.01254(12) 0.0226(3) Uani 1 1 d . . . . .
C28 C -0.07935(18) 0.30962(8) 1.02478(12) 0.0252(3) Uani 1 1 d . . . . .
H28 H -0.054753 0.325837 1.089759 0.030 Uiso 1 1 calc R . . . .
C11 C 0.33969(18) 0.56215(8) 0.86586(12) 0.0275(3) Uani 1 1 d . . . . .
H11 H 0.356674 0.577214 0.931618 0.033 Uiso 1 1 calc R . . . .
C6 C 0.1251(2) 0.46011(9) 1.34512(12) 0.0297(3) Uani 1 1 d . . . . .
H6 H 0.111529 0.433332 1.400626 0.036 Uiso 1 1 calc R . . . .
C24 C 0.00205(18) 0.28139(8) 0.87171(11) 0.0256(3) Uani 1 1 d . . . . .
H24 H 0.083318 0.278268 0.830300 0.031 Uiso 1 1 calc R . . . .
C18 C 0.34600(18) 0.19774(8) 0.97468(11) 0.0251(3) Uani 1 1 d . . . . .
H18 H 0.301285 0.205685 0.908761 0.030 Uiso 1 1 calc R . . . .
C7 C 0.11438(18) 0.53180(9) 1.34902(11) 0.0260(3) Uani 1 1 d . . . . .
C13 C 0.3289(2) 0.58676(9) 0.69559(13) 0.0327(4) Uani 1 1 d . . . . .
H13 H 0.336463 0.618864 0.644821 0.039 Uiso 1 1 calc R . . . .
C27 C -0.23868(18) 0.29082(8) 0.98922(12) 0.0282(3) Uani 1 1 d . . . . .
H27 H -0.321040 0.294490 1.029803 0.034 Uiso 1 1 calc R . . . .
C26 C -0.27703(18) 0.26680(8) 0.89486(13) 0.0284(3) Uani 1 1 d . . . . .
H26 H -0.385350 0.253580 0.870758 0.034 Uiso 1 1 calc R . . . .
C14 C 0.2922(2) 0.51866(9) 0.67347(12) 0.0314(4) Uani 1 1 d . . . . .
H14 H 0.275734 0.503911 0.607572 0.038 Uiso 1 1 calc R . . . .
C3 C 0.20837(16) 0.43174(8) 1.08960(11) 0.0221(3) Uani 1 1 d . . . . .
C16 C 0.0651(2) 0.63227(9) 1.43939(13) 0.0350(4) Uani 1 1 d . . . . .
H16A H -0.027152 0.647080 1.391934 0.052 Uiso 1 1 calc GR . . . .
H16B H 0.164548 0.654599 1.424836 0.052 Uiso 1 1 calc GR . . . .
H16C H 0.045875 0.645214 1.504978 0.052 Uiso 1 1 calc GR . . . .
C12 C 0.3548(2) 0.60833(9) 0.79188(13) 0.0321(4) Uani 1 1 d . . . . .
H12 H 0.383049 0.654885 0.806986 0.038 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
S1 C1 1.7067(16) . ?
S1 B1 1.9684(18) . ?
O1 B1 1.508(2) . ?
O1 C3 1.2988(18) . ?
O2 C7 1.3543(19) . ?
O2 C16 1.435(2) . ?
C17 C22 1.401(2) . ?
C17 B1 1.603(2) . ?
C17 C18 1.398(2) . ?
C2 C1 1.384(2) . ?
C2 C3 1.409(2) . ?
C19 C20 1.385(2) . ?
C19 C18 1.388(2) . ?
C4 C9 1.402(2) . ?
C4 C5 1.406(2) . ?
C4 C3 1.461(2) . ?
C23 B1 1.614(2) . ?
C23 C28 1.402(2) . ?
C23 C24 1.401(2) . ?
C9 C8 1.383(2) . ?
C10 C1 1.477(2) . ?
C10 C15 1.397(2) . ?
C10 C11 1.398(2) . ?
C22 C21 1.393(2) . ?
C25 C24 1.393(2) . ?
C25 C26 1.387(2) . ?
C8 C7 1.393(2) . ?
C20 C21 1.384(2) . ?
C5 C6 1.376(2) . ?
C15 C14 1.388(2) . ?
C28 C27 1.394(2) . ?
C11 C12 1.383(2) . ?
C6 C7 1.397(2) . ?
C13 C14 1.382(3) . ?
C13 C12 1.388(3) . ?
C27 C26 1.385(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 B1 98.94(7) . . ?
C3 O1 B1 122.82(12) . . ?
C7 O2 C16 117.68(13) . . ?
C22 C17 B1 122.99(14) . . ?
C18 C17 C22 116.39(14) . . ?
C18 C17 B1 120.60(13) . . ?
C1 C2 C3 124.46(14) . . ?
C20 C19 C18 119.84(15) . . ?
C9 C4 C5 117.95(14) . . ?
C9 C4 C3 121.92(14) . . ?
C5 C4 C3 120.13(14) . . ?
C28 C23 B1 121.20(14) . . ?
C24 C23 B1 121.74(13) . . ?
C24 C23 C28 116.69(14) . . ?
C8 C9 C4 121.37(15) . . ?
C15 C10 C1 120.68(14) . . ?
C15 C10 C11 119.02(15) . . ?
C11 C10 C1 120.29(14) . . ?
C21 C22 C17 121.70(15) . . ?
C26 C25 C24 119.78(15) . . ?
C9 C8 C7 119.71(15) . . ?
C21 C20 C19 119.38(15) . . ?
C20 C21 C22 120.28(15) . . ?
C6 C5 C4 120.98(15) . . ?
C2 C1 S1 122.95(12) . . ?
C2 C1 C10 119.48(14) . . ?
C10 C1 S1 117.48(11) . . ?
C14 C15 C10 120.30(16) . . ?
O1 B1 S1 106.67(10) . . ?
O1 B1 C17 109.86(12) . . ?
O1 B1 C23 110.99(12) . . ?
C17 B1 S1 106.76(10) . . ?
C17 B1 C23 112.49(13) . . ?
C23 B1 S1 109.82(11) . . ?
C27 C28 C23 121.68(15) . . ?
C12 C11 C10 120.32(16) . . ?
C5 C6 C7 120.18(15) . . ?
C25 C24 C23 122.06(15) . . ?
C19 C18 C17 122.38(14) . . ?
O2 C7 C8 123.90(15) . . ?
O2 C7 C6 116.30(14) . . ?
C8 C7 C6 119.80(15) . . ?
C14 C13 C12 120.11(16) . . ?
C26 C27 C28 120.09(15) . . ?
C27 C26 C25 119.69(14) . . ?
C13 C14 C15 120.08(16) . . ?
O1 C3 C2 122.77(14) . . ?
O1 C3 C4 116.04(13) . . ?
C2 C3 C4 121.15(14) . . ?
C11 C12 C13 120.12(16) . . ?

_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 1.818
_oxdiff_exptl_absorpt_empirical_full_min 0.495

#####
####################################################################### 
# 
# 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_kv_acm_ar_7_auto
_database_code_depnum_ccdc_archive 'CCDC 2380852'
loop_
_audit_author_name
_audit_author_address
'Krishnan Venkatasubbaiah'
;National Institute of Science Education and Research (NISER)
India
;
_audit_update_record             
;
2024-08-30 deposited with the CCDC.	2024-09-24 downloaded from the CCDC.
;
_audit_creation_date             2024-04-25
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H11 B F10 O S'
_chemical_formula_sum            'C27 H11 B F10 O S'
_chemical_formula_weight         584.23
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N B F O S'
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'
O O 0.0492 0.0322 '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      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                   9.3857(2)
_cell_length_b                   10.9581(4)
_cell_length_c                   12.3752(4)
_cell_angle_alpha                72.326(3)
_cell_angle_beta                 70.919(2)
_cell_angle_gamma                76.257(3)
_cell_volume                     1132.48(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14605
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.6330
_cell_measurement_theta_min      3.8870
_shelx_estimated_absorpt_T_max   0.806
_shelx_estimated_absorpt_T_min   0.774
_exptl_absorpt_coefficient_mu    2.248
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_preparation       Dichloromethane/n-hexane
_exptl_crystal_recrystallization_method 'Slow evaporation'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18114
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.061
_diffrn_reflns_theta_min         3.900
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00  19.00   0.50    0.18    --  -38.50  96.00  76.00  182
  2  ω      3.00  83.00   0.50    0.18    --   49.31 -96.00 -32.00  160
  3  ω     40.00 106.00   0.50    0.71    --  107.46 -96.00 -32.00  132
  4  ω   -105.00 -35.00   0.50    0.18    --  -38.50 -37.00   0.00  140
  5  ω   -101.00 -25.00   0.50    0.18    --  -38.50 -61.00 -65.85  152
  6  ω    -20.00  55.00   0.50    0.18    --   49.31 -19.00 150.00  150
  7  ω    -13.00  61.00   0.50    0.18    --   49.31 -57.00  60.00  148
  8  ω    -17.00  53.00   0.50    0.18    --   49.31 -37.00  90.00  140
  9  ω    -17.00  53.00   0.50    0.18    --   49.31 -37.00 -60.00  140
 10  ω     43.00 112.00   0.50    0.71    --  107.46 -45.00-180.00  138
 11  ω     43.00 131.00   0.50    0.71    --  107.46 -77.00 120.00  176
 12  ω     99.00 176.00   0.50    0.71    --  107.46  15.00  60.00  154
 13  ω     43.00 112.00   0.50    0.71    --  107.46 -45.00   0.00  138
 14  ω    103.00 172.00   0.50    0.71    --  107.46  77.00   0.00  138
 15  ω     45.00 113.00   0.50    0.71    --  107.46-125.00  90.00  136
 16  ω    104.00 176.00   0.50    0.71    --  107.46  30.00  90.00  144
 17  ω     45.00 113.00   0.50    0.71    --  107.46-125.00 150.00  136
 18  ω     45.00 121.00   0.50    0.71    --  107.46 -61.00 -60.00  152
 19  ω     45.00 121.00   0.50    0.71    --  107.46 -61.00  90.00  152
 20  ω     91.00 170.00   0.50    0.71    --  107.46  67.00 142.46  158
 21  ω     39.00 116.00   0.50    0.71    --  107.46 -15.00  90.00  154
 22  ω     45.00 113.00   0.50    0.71    --  107.46-125.00   0.00  136
 23  ω     39.00 107.00   0.50    0.71    --  107.46 -94.00  60.00  136
 24  ω     39.00 107.00   0.50    0.71    --  107.46 -94.00-120.00  136
 25  ω    103.00 172.00   0.50    0.71    --  107.46  77.00-150.00  138
 26  ω     39.00 107.00   0.50    0.71    --  107.46 -94.00 -90.00  136
 27  ω     99.00 176.00   0.50    0.71    --  107.46  15.00   0.00  154
 28  ω     39.00 107.00   0.50    0.71    --  107.46 -94.00  90.00  136
 29  ω    103.00 172.00   0.50    0.71    --  107.46  45.00 -60.00  138
 30  ω     45.00 122.00   0.50    0.71    --  107.46-138.00  54.94  154
 31  ω    104.00 175.00   0.50    0.71    --  107.46  96.00  76.00  142
 32  ω   -101.00 -27.00   0.50    0.18    --  -38.50 -57.00  90.00  148
 33  ω   -102.00 -20.00   0.50    0.18    --  -38.50 -71.00-160.12  164
 34  ω     38.00  88.00   0.50    0.18    --   49.31  57.00-120.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1172105000
_diffrn_orient_matrix_UB_12      -0.0484109000
_diffrn_orient_matrix_UB_13      0.1176844000
_diffrn_orient_matrix_UB_21      0.0205345000
_diffrn_orient_matrix_UB_22      0.1071572000
_diffrn_orient_matrix_UB_23      0.0479434000
_diffrn_orient_matrix_UB_31      -0.1293619000
_diffrn_orient_matrix_UB_32      0.0920382000
_diffrn_orient_matrix_UB_33      -0.0481872000
_diffrn_oxdiff_digest_frames     
;
01e810fb00321f2bb742480256ca11e9f0000348bef
;
_diffrn_oxdiff_digest_hkl        
;
0153951c15686c6462d62b43a59ffd55d3395f
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4587
_reflns_number_total             4725
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.0015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4725
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0348
_refine_ls_restrained_S_all      1.043
_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)+(0.0452P)²+0.8258P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0916
_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:
 C9(H9), C2(H2), C5(H5), C12(H12), C15(H15), C14(H14), C6(H6), C7(H7),
 C11(H11), C13(H13), C8(H8)
;
_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
S1 S 0.64067(4) 0.26546(3) 0.43789(3) 0.01769(11) Uani 1 1 d . . . . .
F6 F 0.74976(11) 0.06445(8) 0.28083(8) 0.0235(2) Uani 1 1 d . . . . .
F2 F 0.16807(10) 0.03136(9) 0.49789(8) 0.0230(2) Uani 1 1 d . . . . .
F1 F 0.40167(11) 0.12530(9) 0.50217(8) 0.0233(2) Uani 1 1 d . . . . .
F5 F 0.45119(11) 0.36387(9) 0.10518(8) 0.0233(2) Uani 1 1 d . . . . .
F10 F 0.73329(11) 0.50453(9) 0.06661(8) 0.0243(2) Uani 1 1 d . . . . .
F3 F 0.07154(11) 0.09949(10) 0.30140(9) 0.0277(2) Uani 1 1 d . . . . .
F4 F 0.21691(12) 0.26450(10) 0.10385(8) 0.0289(2) Uani 1 1 d . . . . .
F7 F 1.00372(12) 0.00232(10) 0.11702(9) 0.0298(2) Uani 1 1 d . . . . .
F9 F 0.98155(12) 0.44026(10) -0.09574(8) 0.0289(2) Uani 1 1 d . . . . .
F8 F 1.12249(11) 0.18941(11) -0.07355(9) 0.0314(2) Uani 1 1 d . . . . .
O1 O 0.51838(11) 0.45947(10) 0.27279(9) 0.0176(2) Uani 1 1 d . . . . .
C16 C 0.44071(16) 0.24819(14) 0.30242(13) 0.0166(3) Uani 1 1 d . . . . .
C3 C 0.58064(17) 0.54784(14) 0.28344(13) 0.0180(3) Uani 1 1 d . . . . .
C22 C 0.73053(16) 0.28791(14) 0.18455(12) 0.0171(3) Uani 1 1 d . . . . .
C27 C 0.79450(17) 0.37873(14) 0.08449(13) 0.0187(3) Uani 1 1 d . . . . .
C21 C 0.38510(17) 0.28012(14) 0.20423(13) 0.0181(3) Uani 1 1 d . . . . .
C19 C 0.18930(17) 0.14806(15) 0.30167(14) 0.0202(3) Uani 1 1 d . . . . .
C4 C 0.52031(17) 0.68129(15) 0.22925(13) 0.0191(3) Uani 1 1 d . . . . .
C23 C 0.80472(18) 0.16127(15) 0.18871(13) 0.0192(3) Uani 1 1 d . . . . .
C9 C 0.54790(18) 0.78928(15) 0.25326(14) 0.0215(3) Uani 1 1 d . . . . .
H9 H 0.609194 0.777534 0.304458 0.026 Uiso 1 1 calc R . . . .
C17 C 0.36195(17) 0.16332(14) 0.40031(13) 0.0171(3) Uani 1 1 d . . . . .
C1 C 0.71462(16) 0.39896(15) 0.42465(13) 0.0183(3) Uani 1 1 d . . . . .
C10 C 0.79968(17) 0.38283(15) 0.51086(13) 0.0190(3) Uani 1 1 d . . . . .
C25 C 0.99447(17) 0.22044(17) 0.00752(14) 0.0228(3) Uani 1 1 d . . . . .
C2 C 0.68865(17) 0.51790(15) 0.34690(13) 0.0197(3) Uani 1 1 d . . . . .
H2 H 0.747355 0.582487 0.336164 0.024 Uiso 1 1 calc R . . . .
C26 C 0.92389(18) 0.34672(16) -0.00219(13) 0.0211(3) Uani 1 1 d . . . . .
C18 C 0.23944(17) 0.11334(14) 0.40119(13) 0.0184(3) Uani 1 1 d . . . . .
C20 C 0.26319(18) 0.23257(15) 0.20143(13) 0.0205(3) Uani 1 1 d . . . . .
C5 C 0.43015(18) 0.70041(15) 0.15284(14) 0.0223(3) Uani 1 1 d . . . . .
H5 H 0.411724 0.627965 0.135231 0.027 Uiso 1 1 calc R . . . .
C12 C 0.87009(18) 0.46942(17) 0.64070(14) 0.0238(3) Uani 1 1 d . . . . .
H12 H 0.866172 0.540092 0.671469 0.029 Uiso 1 1 calc R . . . .
C24 C 0.93404(18) 0.12581(15) 0.10440(14) 0.0216(3) Uani 1 1 d . . . . .
C15 C 0.88233(18) 0.26166(15) 0.55173(14) 0.0215(3) Uani 1 1 d . . . . .
H15 H 0.886203 0.190443 0.521681 0.026 Uiso 1 1 calc R . . . .
C14 C 0.95807(19) 0.24536(17) 0.63538(14) 0.0245(3) Uani 1 1 d . . . . .
H14 H 1.014633 0.163509 0.661806 0.029 Uiso 1 1 calc R . . . .
C6 C 0.36815(19) 0.82426(16) 0.10319(14) 0.0256(3) Uani 1 1 d . . . . .
H6 H 0.306861 0.836649 0.051847 0.031 Uiso 1 1 calc R . . . .
C7 C 0.39520(19) 0.93067(16) 0.12813(15) 0.0261(3) Uani 1 1 d . . . . .
H7 H 0.351573 1.015547 0.094321 0.031 Uiso 1 1 calc R . . . .
C11 C 0.79511(17) 0.48664(15) 0.55633(14) 0.0208(3) Uani 1 1 d . . . . .
H11 H 0.740368 0.569189 0.529191 0.025 Uiso 1 1 calc R . . . .
C13 C 0.95129(18) 0.34877(17) 0.68065(14) 0.0248(3) Uani 1 1 d . . . . .
H13 H 1.002024 0.337265 0.738874 0.030 Uiso 1 1 calc R . . . .
C8 C 0.48584(19) 0.91346(15) 0.20235(14) 0.0245(3) Uani 1 1 d . . . . .
H8 H 0.505335 0.986549 0.218262 0.029 Uiso 1 1 calc R . . . .
B1 B 0.58087(18) 0.31848(16) 0.29165(14) 0.0166(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
S1 C1 1.7062(15) . ?
S1 B1 1.9490(16) . ?
F6 C23 1.3538(17) . ?
F2 C18 1.3405(17) . ?
F1 C17 1.3477(16) . ?
F5 C21 1.3489(17) . ?
F10 C27 1.3420(17) . ?
F3 C19 1.3371(17) . ?
F4 C20 1.3355(17) . ?
F7 C24 1.3421(18) . ?
F9 C26 1.3481(18) . ?
F8 C25 1.3381(18) . ?
O1 C3 1.3013(18) . ?
O1 B1 1.4917(19) . ?
C16 C21 1.393(2) . ?
C16 C17 1.391(2) . ?
C16 B1 1.627(2) . ?
C3 C4 1.472(2) . ?
C3 C2 1.399(2) . ?
C22 C27 1.391(2) . ?
C22 C23 1.391(2) . ?
C22 B1 1.634(2) . ?
C27 C26 1.387(2) . ?
C21 C20 1.379(2) . ?
C19 C18 1.376(2) . ?
C19 C20 1.387(2) . ?
C4 C9 1.402(2) . ?
C4 C5 1.405(2) . ?
C23 C24 1.381(2) . ?
C9 C8 1.389(2) . ?
C17 C18 1.382(2) . ?
C1 C10 1.477(2) . ?
C1 C2 1.387(2) . ?
C10 C15 1.407(2) . ?
C10 C11 1.401(2) . ?
C25 C26 1.372(2) . ?
C25 C24 1.384(2) . ?
C5 C6 1.382(2) . ?
C12 C11 1.385(2) . ?
C12 C13 1.394(2) . ?
C15 C14 1.385(2) . ?
C14 C13 1.389(2) . ?
C6 C7 1.389(2) . ?
C7 C8 1.390(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 B1 99.62(7) . . ?
C3 O1 B1 125.44(12) . . ?
C21 C16 B1 117.30(12) . . ?
C17 C16 C21 114.34(13) . . ?
C17 C16 B1 128.28(13) . . ?
O1 C3 C4 113.97(13) . . ?
O1 C3 C2 122.46(14) . . ?
C2 C3 C4 123.47(13) . . ?
C27 C22 C23 114.26(13) . . ?
C27 C22 B1 125.89(13) . . ?
C23 C22 B1 119.85(13) . . ?
F10 C27 C22 121.17(13) . . ?
F10 C27 C26 115.81(13) . . ?
C26 C27 C22 123.03(14) . . ?
F5 C21 C16 119.26(13) . . ?
F5 C21 C20 116.70(13) . . ?
C20 C21 C16 124.03(14) . . ?
F3 C19 C18 120.21(14) . . ?
F3 C19 C20 120.44(14) . . ?
C18 C19 C20 119.35(14) . . ?
C9 C4 C3 122.03(14) . . ?
C9 C4 C5 119.19(14) . . ?
C5 C4 C3 118.77(14) . . ?
F6 C23 C22 119.26(13) . . ?
F6 C23 C24 116.42(13) . . ?
C24 C23 C22 124.32(14) . . ?
C8 C9 C4 120.17(15) . . ?
F1 C17 C16 120.92(13) . . ?
F1 C17 C18 115.61(13) . . ?
C18 C17 C16 123.47(13) . . ?
C10 C1 S1 114.64(11) . . ?
C2 C1 S1 124.13(12) . . ?
C2 C1 C10 121.03(13) . . ?
C15 C10 C1 120.48(13) . . ?
C11 C10 C1 120.58(14) . . ?
C11 C10 C15 118.90(14) . . ?
F8 C25 C26 120.65(15) . . ?
F8 C25 C24 120.26(15) . . ?
C26 C25 C24 119.06(14) . . ?
C1 C2 C3 123.53(14) . . ?
F9 C26 C27 119.84(14) . . ?
F9 C26 C25 119.87(14) . . ?
C25 C26 C27 120.29(14) . . ?
F2 C18 C19 119.24(13) . . ?
F2 C18 C17 120.99(13) . . ?
C19 C18 C17 119.77(14) . . ?
F4 C20 C21 121.38(14) . . ?
F4 C20 C19 119.57(13) . . ?
C21 C20 C19 119.04(14) . . ?
C6 C5 C4 120.22(15) . . ?
C11 C12 C13 120.26(15) . . ?
F7 C24 C23 121.03(14) . . ?
F7 C24 C25 119.92(14) . . ?
C23 C24 C25 119.02(14) . . ?
C14 C15 C10 120.55(15) . . ?
C15 C14 C13 119.97(15) . . ?
C5 C6 C7 120.20(15) . . ?
C6 C7 C8 120.27(15) . . ?
C12 C11 C10 120.26(15) . . ?
C14 C13 C12 120.06(15) . . ?
C9 C8 C7 119.95(15) . . ?
O1 B1 S1 107.24(10) . . ?
O1 B1 C16 105.12(11) . . ?
O1 B1 C22 112.19(12) . . ?
C16 B1 S1 111.68(10) . . ?
C16 B1 C22 111.89(12) . . ?
C22 B1 S1 108.61(10) . . ?

_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 1.519
_oxdiff_exptl_absorpt_empirical_full_min 0.718
####################################################################### 
# 
# 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_kv_acm_ar_6_auto
_database_code_depnum_ccdc_archive 'CCDC 2380851'
loop_
_audit_author_name
_audit_author_address
'Krishnan Venkatasubbaiah'
;National Institute of Science Education and Research (NISER)
India
;
_audit_update_record             
;
2024-08-30 deposited with the CCDC.	2024-09-24 downloaded from the CCDC.
;
_audit_creation_date             2024-04-25
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H13 B F10 O S'
_chemical_formula_sum            'C28 H13 B F10 O S'
_chemical_formula_weight         598.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H S O B F'
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'
O O 0.0492 0.0322 '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      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                   9.0473(3)
_cell_length_b                   11.9367(3)
_cell_length_c                   12.7968(5)
_cell_angle_alpha                112.846(3)
_cell_angle_beta                 104.805(4)
_cell_angle_gamma                93.529(3)
_cell_volume                     1211.08(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14156
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.9870
_cell_measurement_theta_min      3.9520
_shelx_estimated_absorpt_T_max   0.816
_shelx_estimated_absorpt_T_min   0.785
_exptl_absorpt_coefficient_mu    2.117
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_preparation       Dichloromethane/n-hexane
_exptl_crystal_recrystallization_method 'Slow evaporation'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18134
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.713
_diffrn_reflns_theta_min         3.934
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00  26.00   0.50    0.31    --  -38.50  78.00 -37.00  176
  2  ω    103.00 172.00   0.50    1.24    --  107.46  78.00 -37.00  138
  3  ω     43.00 131.00   0.50    1.24    --  107.46 -78.00-162.00  176
  4  ω    -86.00  -6.00   0.50    0.31    --  -38.50 125.00  60.00  160
  5  ω   -102.00 -20.00   0.50    0.31    --  -38.50 -71.00-137.36  164
  6  ω   -101.00 -27.00   0.50    0.31    --  -38.50 -57.00-180.00  148
  7  ω     46.00 116.00   0.50    0.31    --   49.06  37.00   0.00  140
  8  ω    -17.00  52.00   0.50    0.31    --   49.06 -37.00-120.00  138
  9  ω    -16.00  73.00   0.50    0.31    --   49.06 -78.00-162.00  178
 10  ω     34.00 112.00   0.50    0.31    --   49.06  64.00  35.48  156
 11  ω     39.00 107.00   0.50    1.24    --  107.46 -94.00-150.00  136
 12  ω     95.00 170.00   0.50    1.24    --  107.46  61.00 -60.00  150
 13  ω     43.00 112.00   0.50    1.24    --  107.46 -45.00-180.00  138
 14  ω    103.00 172.00   0.50    1.24    --  107.46  45.00 -60.00  138
 15  ω     39.00 107.00   0.50    1.24    --  107.46 -94.00  30.00  136
 16  ω     39.00 107.00   0.50    1.24    --  107.46 -94.00-180.00  136
 17  ω     39.00 107.00   0.50    1.24    --  107.46 -94.00  60.00  136
 18  ω     45.00 113.00   0.50    1.24    --  107.46-125.00-150.00  136
 19  ω    103.00 172.00   0.50    1.24    --  107.46  77.00 -30.00  138
 20  ω     40.00 108.00   0.50    1.24    --  107.46-105.00 -21.44  136
 21  ω    103.00 172.00   0.50    1.24    --  107.46  77.00 -90.00  138
 22  ω     97.00 170.00   0.50    1.24    --  107.46 125.00  30.00  146
 23  ω     39.00 111.00   0.50    1.24    --  107.46 -30.00  30.00  144
 24  ω     39.00 107.00   0.50    1.24    --  107.46 -94.00 -30.00  136
 25  ω     45.00 121.00   0.50    1.24    --  107.46 -61.00   0.00  152
 26  ω     99.00 176.00   0.50    1.24    --  107.46  15.00-120.00  154
 27  ω     43.00 112.00   0.50    1.24    --  107.46 -45.00 -90.00  138
 28  ω     43.00 131.00   0.50    1.24    --  107.46 -77.00  60.00  176
 29  ω     39.00 111.00   0.50    1.24    --  107.46 -30.00 -90.00  144
 30  ω    103.00 172.00   0.50    1.24    --  107.46  77.00-180.00  138
 31  ω     39.00 116.00   0.50    1.24    --  107.46 -15.00 -30.00  154
 32  ω   -101.00 -22.00   0.50    0.31    --  -38.50 -67.00 -64.34  158
 33  ω     31.00 112.00   0.50    0.31    --   49.06  71.00 179.88  162
 34  ω     32.00 112.00   0.50    0.31    --   49.06  68.00 109.69  160
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0052032000
_diffrn_orient_matrix_UB_12      0.1188533000
_diffrn_orient_matrix_UB_13      -0.0206151000
_diffrn_orient_matrix_UB_21      0.0445139000
_diffrn_orient_matrix_UB_22      -0.0672869000
_diffrn_orient_matrix_UB_23      -0.1142383000
_diffrn_orient_matrix_UB_31      -0.1733659000
_diffrn_orient_matrix_UB_32      -0.0402457000
_diffrn_orient_matrix_UB_33      -0.0729734000
_diffrn_oxdiff_digest_frames     
;
010c848b99ee26b52c71b9611845d65ef3000371241
;
_diffrn_oxdiff_digest_hkl        
;
01452ea1f92534b068a45bb8ee9fd999b3481c
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4787
_reflns_number_total             5052
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.0027(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         5052
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0558
_refine_ls_restrained_S_all      1.038
_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)+(0.1014P)²+0.9577P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1564
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C6(H6), C2(H2), C8(H8), C16(H16), C14(H14), C5(H5),
 C9(H9), C15(H15)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
S1 S 0.19690(6) 0.47308(4) 0.08368(4) 0.02328(16) Uani 1 1 d . . . . .
F6 F 0.42184(14) 0.50426(11) 0.33089(11) 0.0294(3) Uani 1 1 d . . . . .
F5 F -0.08316(16) 0.46087(12) 0.34709(12) 0.0322(3) Uani 1 1 d . . . . .
F1 F 0.29305(15) 0.70205(11) 0.28470(12) 0.0313(3) Uani 1 1 d . . . . .
F10 F -0.01773(15) 0.18424(12) 0.16534(13) 0.0347(3) Uani 1 1 d . . . . .
F2 F 0.27759(17) 0.89886(12) 0.47018(14) 0.0398(4) Uani 1 1 d . . . . .
O1 O -0.06510(16) 0.39189(13) 0.12601(13) 0.0228(3) Uani 1 1 d . . . . .
F4 F -0.09933(19) 0.66037(15) 0.52944(13) 0.0430(4) Uani 1 1 d . . . . .
F9 F 0.14903(18) 0.05271(13) 0.25866(15) 0.0409(4) Uani 1 1 d . . . . .
F7 F 0.58851(16) 0.36903(14) 0.42269(13) 0.0395(4) Uani 1 1 d . . . . .
F3 F 0.0853(2) 0.88046(14) 0.59776(14) 0.0466(4) Uani 1 1 d . . . . .
F8 F 0.45294(19) 0.14232(14) 0.39025(14) 0.0435(4) Uani 1 1 d . . . . .
C12 C 0.1314(3) 0.2001(2) -0.2416(2) 0.0269(4) Uani 1 1 d . . . . .
H12 H 0.045509 0.143021 -0.251488 0.032 Uiso 1 1 calc R . . . .
C22 C 0.0093(3) 0.5675(2) 0.37409(19) 0.0270(4) Uani 1 1 d . . . . .
C13 C 0.2030(3) 0.1736(2) -0.3301(2) 0.0316(5) Uani 1 1 d . . . . .
H13 H 0.166654 0.097936 -0.399444 0.038 Uiso 1 1 calc R . . . .
C11 C 0.1845(2) 0.30998(18) -0.13797(19) 0.0238(4) Uani 1 1 d . . . . .
C23 C 0.1941(2) 0.35128(18) 0.24131(18) 0.0236(4) Uani 1 1 d . . . . .
C3 C -0.1142(2) 0.30046(17) 0.02166(19) 0.0229(4) Uani 1 1 d . . . . .
C28 C 0.1325(2) 0.23444(19) 0.22625(19) 0.0257(4) Uani 1 1 d . . . . .
C4 C -0.2757(2) 0.23904(18) -0.00959(19) 0.0233(4) Uani 1 1 d . . . . .
C17 C 0.1044(2) 0.57089(18) 0.30518(19) 0.0239(4) Uani 1 1 d . . . . .
C6 C -0.4960(3) 0.2070(2) 0.0562(2) 0.0290(5) Uani 1 1 d . . . . .
H6 H -0.544480 0.228938 0.117300 0.035 Uiso 1 1 calc R . . . .
C21 C 0.0010(3) 0.6690(2) 0.4708(2) 0.0325(5) Uani 1 1 d . . . . .
C25 C 0.4382(3) 0.3243(2) 0.3590(2) 0.0292(5) Uani 1 1 d . . . . .
C27 C 0.2178(3) 0.1640(2) 0.2748(2) 0.0306(5) Uani 1 1 d . . . . .
C24 C 0.3492(3) 0.39171(19) 0.30976(19) 0.0258(4) Uani 1 1 d . . . . .
C2 C -0.0227(2) 0.26476(18) -0.05491(19) 0.0248(4) Uani 1 1 d . . . . .
H2 H -0.054314 0.185517 -0.119896 0.030 Uiso 1 1 calc R . . . .
C8 C -0.5035(2) 0.08668(19) -0.1451(2) 0.0267(4) Uani 1 1 d . . . . .
H8 H -0.556737 0.024942 -0.222499 0.032 Uiso 1 1 calc R . . . .
C7 C -0.5748(2) 0.11316(18) -0.0558(2) 0.0254(4) Uani 1 1 d . . . . .
C26 C 0.3699(3) 0.2087(2) 0.3414(2) 0.0332(5) Uani 1 1 d . . . . .
C20 C 0.0939(3) 0.7802(2) 0.5048(2) 0.0345(5) Uani 1 1 d . . . . .
C1 C 0.1117(2) 0.33891(18) -0.04101(19) 0.0227(4) Uani 1 1 d . . . . .
C19 C 0.1914(3) 0.7894(2) 0.4408(2) 0.0311(5) Uani 1 1 d . . . . .
C16 C 0.3096(3) 0.3927(2) -0.1280(2) 0.0315(5) Uani 1 1 d . . . . .
H16 H 0.347537 0.468222 -0.058660 0.038 Uiso 1 1 calc R . . . .
C14 C 0.3273(3) 0.2567(2) -0.3184(2) 0.0349(5) Uani 1 1 d . . . . .
H14 H 0.376161 0.238195 -0.379086 0.042 Uiso 1 1 calc R . . . .
C5 C -0.3486(3) 0.2686(2) 0.0796(2) 0.0287(4) Uani 1 1 d . . . . .
H5 H -0.296376 0.331430 0.156746 0.034 Uiso 1 1 calc R . . . .
C18 C 0.1952(3) 0.68556(19) 0.3431(2) 0.0266(4) Uani 1 1 d . . . . .
C9 C -0.3569(2) 0.14850(19) -0.1231(2) 0.0256(4) Uani 1 1 d . . . . .
H9 H -0.310960 0.129361 -0.185582 0.031 Uiso 1 1 calc R . . . .
C15 C 0.3787(3) 0.3663(3) -0.2174(2) 0.0376(5) Uani 1 1 d . . . . .
H15 H 0.462499 0.424172 -0.209322 0.045 Uiso 1 1 calc R . . . .
B1 B 0.1018(3) 0.4443(2) 0.1931(2) 0.0235(4) Uani 1 1 d . . . . .
C10 C -0.7292(3) 0.0414(2) -0.0768(2) 0.0325(5) Uani 1 1 d . . . . .
H10A H -0.714175 -0.017239 -0.040256 0.049 Uiso 1 1 calc GR . . . .
H10B H -0.780421 -0.003856 -0.162566 0.049 Uiso 1 1 calc GR . . . .
H10C H -0.794257 0.098352 -0.041269 0.049 Uiso 1 1 calc GR . . . .


_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
S1 C1 1.715(2) . ?
S1 B1 1.941(2) . ?
F6 C24 1.352(2) . ?
F5 C22 1.348(2) . ?
F1 C18 1.346(3) . ?
F10 C28 1.346(3) . ?
F2 C19 1.342(3) . ?
O1 C3 1.295(3) . ?
O1 B1 1.488(3) . ?
F4 C21 1.340(3) . ?
F9 C27 1.347(3) . ?
F7 C25 1.344(3) . ?
F3 C20 1.344(3) . ?
F8 C26 1.342(3) . ?
C12 C13 1.387(3) . ?
C12 C11 1.399(3) . ?
C22 C17 1.390(3) . ?
C22 C21 1.378(3) . ?
C13 C14 1.390(3) . ?
C11 C1 1.485(3) . ?
C11 C16 1.402(3) . ?
C23 C28 1.390(3) . ?
C23 C24 1.389(3) . ?
C23 B1 1.641(3) . ?
C3 C4 1.475(3) . ?
C3 C2 1.400(3) . ?
C28 C27 1.389(3) . ?
C4 C5 1.401(3) . ?
C4 C9 1.399(3) . ?
C17 C18 1.388(3) . ?
C17 B1 1.624(3) . ?
C6 C7 1.396(3) . ?
C6 C5 1.383(3) . ?
C21 C20 1.373(4) . ?
C25 C24 1.381(3) . ?
C25 C26 1.385(3) . ?
C27 C26 1.364(4) . ?
C2 C1 1.388(3) . ?
C8 C7 1.394(3) . ?
C8 C9 1.383(3) . ?
C7 C10 1.497(3) . ?
C20 C19 1.374(4) . ?
C19 C18 1.387(3) . ?
C16 C15 1.382(3) . ?
C14 C15 1.379(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
C1 S1 B1 99.31(10) . . ?
C3 O1 B1 124.10(17) . . ?
C13 C12 C11 120.7(2) . . ?
F5 C22 C17 120.10(19) . . ?
F5 C22 C21 116.2(2) . . ?
C21 C22 C17 123.7(2) . . ?
C12 C13 C14 120.6(2) . . ?
C12 C11 C1 121.55(18) . . ?
C12 C11 C16 117.8(2) . . ?
C16 C11 C1 120.64(19) . . ?
C28 C23 B1 127.18(19) . . ?
C24 C23 C28 113.88(19) . . ?
C24 C23 B1 118.87(18) . . ?
O1 C3 C4 113.82(18) . . ?
O1 C3 C2 122.90(18) . . ?
C2 C3 C4 123.27(18) . . ?
F10 C28 C23 120.90(18) . . ?
F10 C28 C27 115.74(19) . . ?
C27 C28 C23 123.3(2) . . ?
C5 C4 C3 118.58(19) . . ?
C9 C4 C3 122.78(19) . . ?
C9 C4 C5 118.58(19) . . ?
C22 C17 B1 118.56(18) . . ?
C18 C17 C22 114.48(19) . . ?
C18 C17 B1 126.95(19) . . ?
C5 C6 C7 121.1(2) . . ?
F4 C21 C22 120.5(2) . . ?
F4 C21 C20 120.1(2) . . ?
C20 C21 C22 119.4(2) . . ?
F7 C25 C24 121.0(2) . . ?
F7 C25 C26 120.1(2) . . ?
C24 C25 C26 118.8(2) . . ?
F9 C27 C28 119.9(2) . . ?
F9 C27 C26 120.0(2) . . ?
C26 C27 C28 120.1(2) . . ?
F6 C24 C23 119.33(18) . . ?
F6 C24 C25 116.10(19) . . ?
C25 C24 C23 124.6(2) . . ?
C1 C2 C3 123.56(19) . . ?
C9 C8 C7 121.3(2) . . ?
C6 C7 C10 120.3(2) . . ?
C8 C7 C6 118.12(19) . . ?
C8 C7 C10 121.6(2) . . ?
F8 C26 C25 120.0(2) . . ?
F8 C26 C27 120.7(2) . . ?
C27 C26 C25 119.3(2) . . ?
F3 C20 C21 120.0(2) . . ?
F3 C20 C19 120.3(2) . . ?
C21 C20 C19 119.6(2) . . ?
C11 C1 S1 115.89(14) . . ?
C2 C1 S1 122.73(17) . . ?
C2 C1 C11 121.27(18) . . ?
F2 C19 C20 120.1(2) . . ?
F2 C19 C18 120.5(2) . . ?
C20 C19 C18 119.3(2) . . ?
C15 C16 C11 121.1(2) . . ?
C15 C14 C13 119.2(2) . . ?
C6 C5 C4 120.4(2) . . ?
F1 C18 C17 120.79(19) . . ?
F1 C18 C19 115.82(19) . . ?
C19 C18 C17 123.4(2) . . ?
C8 C9 C4 120.4(2) . . ?
C14 C15 C16 120.7(2) . . ?
O1 B1 S1 106.59(14) . . ?
O1 B1 C23 113.29(16) . . ?
O1 B1 C17 105.84(17) . . ?
C23 B1 S1 108.48(14) . . ?
C17 B1 S1 112.89(14) . . ?
C17 B1 C23 109.78(17) . . ?

_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 2.736
_oxdiff_exptl_absorpt_empirical_full_min 0.534
