# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_v-8_h
_database_code_depnum_ccdc_archive 'CCDC 2005714'
loop_
_audit_author_name
_audit_author_address
'Chandan Kumar' 'IISER KOLKATA INDIA'
_audit_update_record             
;
2020-09-05 deposited with the CCDC.	2020-09-07 downloaded from the CCDC.
;
_audit_creation_date             2020-09-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C31 H23 B F2 N4 O4 S2'
_chemical_formula_sum            'C31 H23 B F2 N4 O4 S2'
_chemical_formula_weight         628.46
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   11.4090(3)
_cell_length_b                   20.0988(5)
_cell_length_c                   12.0473(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.607(2)
_cell_angle_gamma                90
_cell_volume                     2759.68(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4946
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      65.9720
_cell_measurement_theta_min      4.3990
_shelx_estimated_absorpt_T_max   0.805
_shelx_estimated_absorpt_T_min   0.600
_exptl_absorpt_coefficient_mu    2.274
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9198
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.183
_diffrn_reflns_theta_max         66.183
_diffrn_reflns_theta_min         4.400
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     57.00 120.00   1.00    3.00    --   26.21 178.00 -30.00   63
  2  ω    -50.00  64.00   1.00    3.00    --   26.21 -57.00-180.00  114
  3  ω      1.00  81.00   1.00    3.00    --   26.21 -99.00 -60.00   80
  4  ω      1.00  81.00   1.00    3.00    --   26.21 -99.00 150.00   80
  5  ω    -58.00 113.00   1.00    3.00    --   26.21  19.00-180.00  171
  6  ω     20.00 147.00   1.00   30.00    --   67.10  45.00 -30.00  127
  7  ω    100.00 153.00   1.00   30.00    --   67.10 111.00  90.00   53
  8  ω    100.00 153.00   1.00   30.00    --   67.10 111.00   0.00   53
  9  ω     -4.00 108.00   1.00   30.00    --   67.10 -94.00-150.00  112
 10  ω    100.00 153.00   1.00   30.00    --   67.10 111.00-180.00   53
 11  ω     57.00 150.00   1.00   30.00    --   67.10 178.00-120.00   93
 12  ω    100.00 153.00   1.00   30.00    --   67.10 111.00 120.00   53
 13  ω     36.00 178.00   1.00   45.79    --  108.00  32.00-120.00  142
 14  ω     19.00 158.00   1.00   45.79    --  108.00 -89.00  60.00  139
 15  ω     28.00 158.00   1.00   45.79    --  108.00 -43.00  30.00  130
 16  ω     21.00 113.00   1.00   45.79    --  108.00-104.00   0.00   92
 17  ω     69.00 178.00   1.00   45.79    --  108.00  54.00 150.00  109
 18  ω     21.00 113.00   1.00   45.79    --  108.00-104.00  30.00   92
 19  ω     86.00 178.00   1.00   45.79    --  108.00 138.00  90.00   92
 20  ω     19.00 158.00   1.00   45.79    --  108.00 -89.00-180.00  139
 21  ω     85.00 178.00   1.00   45.79    --  108.00  47.00-125.15   93
 22  ω     28.00  53.00   1.00   45.79    --  108.00 -11.00 -30.00   25
 23  ω    107.00 174.00   1.00   45.79    --  108.00 -11.00 -30.00   67
 24  ω    124.00 150.00   1.00   45.79    --  108.00 104.00 120.00   26
 25  ω     79.00 105.00   1.00   45.79    --  108.00-104.00 150.00   26
 26  ω     37.00  63.00   1.00   45.79    --  108.00-104.00 150.00   26
 27  ω    101.00 136.00   1.00   45.79    --  108.00 104.00 -60.00   35
 28  ω    145.00 174.00   1.00   45.79    --  108.00  32.00-120.00   29
 29  ω     48.00  74.00   1.00   45.79    --  108.00-104.00-180.00   26
 30  ω     21.00  79.00   1.00   45.79    --  108.00-104.00  60.00   58
 31  ω     31.00 146.00   1.00   45.79    --  108.00 -54.00 150.00  115
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2190
_reflns_number_total             2405
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2405
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.087
_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)+(0.0687P)²+0.7353P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1139
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Sof(C15A)=Sof(H15C)=Sof(H15D)=Sof(C14A)=Sof(H14C)=Sof(H14D)=1-FVAR(1)
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15A)=Sof(H15B)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C15A(H15C,H15D), C14A(H14C,H14D)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C3(H3), C7(H7), C8(H8), C10(H10), C11(H11), C17(H17)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.28389(5) 0.79205(2) 0.11939(4) 0.0701(2) Uani 1 1 d . . . . .
F1 F 0.59635(9) 0.81580(5) 0.73137(8) 0.0627(3) Uani 1 1 d . . . . .
O1 O 0.35256(13) 0.95961(6) 0.26562(12) 0.0722(4) Uani 1 1 d . . . . .
O2 O 0.27651(16) 0.97719(8) 0.03556(14) 0.0919(5) Uani 1 1 d . . . . .
N2 N 0.47065(11) 0.66465(6) 0.65351(10) 0.0505(3) Uani 1 1 d . . . . .
N1 N 0.47052(11) 0.72981(6) 0.64912(10) 0.0482(3) Uani 1 1 d . . . . .
C1 C 0.5000 0.63514(11) 0.7500 0.0497(5) Uani 1 2 d S T P . .
C2 C 0.5000 0.56125(11) 0.7500 0.0514(5) Uani 1 2 d S T P . .
C5 C 0.5000 0.42213(13) 0.7500 0.0697(7) Uani 1 2 d S T P . .
H5 H 0.5000 0.3749 0.7500 0.084 Uiso 1 2 calc RS T P . .
C4 C 0.4611(2) 0.45683(11) 0.65858(19) 0.0879(7) Uani 1 1 d . . . . .
H4 H 0.4341 0.4334 0.5938 0.105 Uiso 1 1 calc R . . . .
C3 C 0.4602(2) 0.52571(10) 0.65843(16) 0.0817(7) Uani 1 1 d . . . . .
H3 H 0.4316 0.5488 0.5939 0.098 Uiso 1 1 calc R . . . .
C6 C 0.43637(14) 0.75684(8) 0.54353(12) 0.0491(4) Uani 1 1 d . . . . .
C7 C 0.44799(17) 0.82474(8) 0.52451(14) 0.0598(4) Uani 1 1 d . . . . .
H7 H 0.4806 0.8526 0.5816 0.072 Uiso 1 1 calc R . . . .
C8 C 0.41266(17) 0.85184(8) 0.42356(14) 0.0601(4) Uani 1 1 d . . . . .
H8 H 0.4211 0.8984 0.4124 0.072 Uiso 1 1 calc R . . . .
C9 C 0.36491(14) 0.81294(8) 0.33738(13) 0.0514(4) Uani 1 1 d . . . . .
C10 C 0.35503(16) 0.74475(9) 0.35764(14) 0.0587(4) Uani 1 1 d . . . . .
H10 H 0.3234 0.7167 0.3003 0.070 Uiso 1 1 calc R . . . .
C11 C 0.38980(16) 0.71708(8) 0.45840(15) 0.0583(4) Uani 1 1 d . . . . .
H11 H 0.3818 0.6705 0.4696 0.070 Uiso 1 1 calc R . . . .
C12 C 0.32831(15) 0.84216(8) 0.23065(13) 0.0544(4) Uani 1 1 d . . . . .
C13 C 0.32367(15) 0.90761(9) 0.19773(15) 0.0572(4) Uani 1 1 d . . . . .
C14 C 0.3597(10) 1.0218(3) 0.1992(8) 0.085(2) Uani 0.589(16) 1 d . . . A 1
H14A H 0.3534 1.0605 0.2495 0.102 Uiso 0.589(16) 1 calc R . . A 1
H14B H 0.4375 1.0239 0.1662 0.102 Uiso 0.589(16) 1 calc R . . A 1
C15 C 0.2675(10) 1.0273(2) 0.1089(5) 0.0817(18) Uani 0.589(16) 1 d . . . A 1
H15A H 0.1892 1.0259 0.1411 0.098 Uiso 0.589(16) 1 calc R . . A 1
H15B H 0.2753 1.0704 0.0702 0.098 Uiso 0.589(16) 1 calc R . . A 1
C16 C 0.28601(18) 0.91589(10) 0.08498(17) 0.0688(5) Uani 1 1 d . . . . .
C17 C 0.2617(2) 0.85843(11) 0.03247(17) 0.0782(6) Uani 1 1 d . . . . .
H17 H 0.2355 0.8550 -0.0433 0.094 Uiso 1 1 calc R . . . .
B1 B 0.5000 0.77631(12) 0.7500 0.0496(5) Uani 1 2 d S T P . .
C15A C 0.3356(15) 1.0276(4) 0.1115(8) 0.090(3) Uani 0.411(16) 1 d . . . A 2
H15C H 0.3119 1.0726 0.0857 0.109 Uiso 0.411(16) 1 calc R . . A 2
H15D H 0.4215 1.0239 0.1047 0.109 Uiso 0.411(16) 1 calc R . . A 2
C14A C 0.3092(11) 1.0213(4) 0.2326(10) 0.078(2) Uani 0.411(16) 1 d . . . A 2
H14C H 0.3482 1.0572 0.2767 0.094 Uiso 0.411(16) 1 calc R . . A 2
H14D H 0.2236 1.0238 0.2424 0.094 Uiso 0.411(16) 1 calc R . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C12 1.7337(17) . ?
S1 C17 1.708(2) . ?
F1 B1 1.3824(17) . ?
O1 C13 1.358(2) . ?
O1 C14 1.489(7) . ?
O1 C14A 1.387(9) . ?
O2 C15 1.347(6) . ?
O2 C16 1.371(2) . ?
O2 C15A 1.505(9) . ?
N2 N1 1.3107(19) . ?
N2 C1 1.3341(16) . ?
N1 C6 1.4213(19) . ?
N1 B1 1.5576(19) . ?
C1 N2 1.3341(16) 2_656 ?
C1 C2 1.485(3) . ?
C2 C3 1.374(2) . ?
C2 C3 1.374(2) 2_656 ?
C5 H5 0.9500 . ?
C5 C4 1.361(3) 2_656 ?
C5 C4 1.361(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.384(3) . ?
C3 H3 0.9500 . ?
C6 C7 1.391(2) . ?
C6 C11 1.387(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.376(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.391(2) . ?
C9 C10 1.398(2) . ?
C9 C12 1.457(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.377(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.374(2) . ?
C13 C16 1.416(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.482(13) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.340(3) . ?
C17 H17 0.9500 . ?
B1 F1 1.3825(17) 2_656 ?
B1 N1 1.5575(19) 2_656 ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C15A C14A 1.51(2) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?

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
C17 S1 C12 92.88(9) . . ?
C13 O1 C14 109.9(3) . . ?
C13 O1 C14A 116.2(4) . . ?
C15 O2 C16 113.2(3) . . ?
C16 O2 C15A 108.5(3) . . ?
N1 N2 C1 118.63(14) . . ?
N2 N1 C6 114.70(12) . . ?
N2 N1 B1 124.62(13) . . ?
C6 N1 B1 120.64(13) . . ?
N2 C1 N2 127.2(2) 2_656 . ?
N2 C1 C2 116.40(10) . . ?
N2 C1 C2 116.40(10) 2_656 . ?
C3 C2 C1 121.33(12) . . ?
C3 C2 C1 121.33(12) 2_656 . ?
C3 C2 C3 117.3(2) 2_656 . ?
C4 C5 H5 120.8 . . ?
C4 C5 H5 120.8 2_656 . ?
C4 C5 C4 118.3(3) . 2_656 ?
C5 C4 H4 119.5 . . ?
C5 C4 C3 121.04(19) . . ?
C3 C4 H4 119.5 . . ?
C2 C3 C4 121.11(19) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C7 C6 N1 119.88(14) . . ?
C11 C6 N1 121.45(14) . . ?
C11 C6 C7 118.67(14) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.50(15) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.1 . . ?
C7 C8 C9 121.75(15) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 C10 116.93(14) . . ?
C8 C9 C12 121.26(15) . . ?
C10 C9 C12 121.81(15) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.85(15) . . ?
C11 C10 H10 119.1 . . ?
C6 C11 H11 119.9 . . ?
C10 C11 C6 120.29(15) . . ?
C10 C11 H11 119.9 . . ?
C9 C12 S1 120.67(13) . . ?
C13 C12 S1 109.08(13) . . ?
C13 C12 C9 130.24(16) . . ?
O1 C13 C12 123.89(16) . . ?
O1 C13 C16 122.83(16) . . ?
C12 C13 C16 113.29(17) . . ?
O1 C14 H14A 108.8 . . ?
O1 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 O1 113.7(6) . . ?
C15 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
O2 C15 C14 110.7(8) . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
O2 C16 C13 122.5(2) . . ?
C17 C16 O2 124.00(19) . . ?
C17 C16 C13 113.52(17) . . ?
S1 C17 H17 124.4 . . ?
C16 C17 S1 111.23(15) . . ?
C16 C17 H17 124.4 . . ?
F1 B1 F1 109.92(19) . 2_656 ?
F1 B1 N1 109.03(6) 2_656 . ?
F1 B1 N1 109.03(6) . 2_656 ?
F1 B1 N1 111.28(6) . . ?
F1 B1 N1 111.28(6) 2_656 2_656 ?
N1 B1 N1 106.27(17) 2_656 . ?
O2 C15A H15C 108.4 . . ?
O2 C15A H15D 108.4 . . ?
O2 C15A C14A 115.3(10) . . ?
H15C C15A H15D 107.5 . . ?
C14A C15A H15C 108.4 . . ?
C14A C15A H15D 108.4 . . ?
O1 C14A C15A 105.5(10) . . ?
O1 C14A H14C 110.6 . . ?
O1 C14A H14D 110.6 . . ?
C15A C14A H14C 110.6 . . ?
C15A C14A H14D 110.6 . . ?
H14C C14A H14D 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C12 C13 O1 179.73(14) . . . . ?
S1 C12 C13 C16 -0.5(2) . . . . ?
O1 C13 C16 O2 0.4(3) . . . . ?
O1 C13 C16 C17 -179.96(18) . . . . ?
O1 C14 C15 O2 -61.5(13) . . . . ?
O2 C16 C17 S1 179.73(17) . . . . ?
O2 C15A C14A O1 62.8(16) . . . . ?
N2 N1 C6 C7 -171.33(15) . . . . ?
N2 N1 C6 C11 9.6(2) . . . . ?
N2 N1 B1 F1 -119.35(16) . . . 2_656 ?
N2 N1 B1 F1 119.24(16) . . . . ?
N2 N1 B1 N1 0.68(10) . . . 2_656 ?
N2 C1 C2 C3 173.53(15) 2_656 . . . ?
N2 C1 C2 C3 173.53(15) . . . 2_656 ?
N2 C1 C2 C3 -6.47(15) . . . . ?
N2 C1 C2 C3 -6.47(15) 2_656 . . 2_656 ?
N1 N2 C1 N2 0.66(9) . . . 2_656 ?
N1 N2 C1 C2 -179.34(10) . . . . ?
N1 C6 C7 C8 -178.43(16) . . . . ?
N1 C6 C11 C10 178.58(16) . . . . ?
C1 N2 N1 C6 -179.05(11) . . . . ?
C1 N2 N1 B1 -1.32(19) . . . . ?
C1 C2 C3 C4 179.57(19) . . . . ?
C5 C4 C3 C2 0.9(4) . . . . ?
C4 C5 C4 C3 -0.43(19) 2_656 . . . ?
C3 C2 C3 C4 -0.43(19) 2_656 . . . ?
C6 N1 B1 F1 58.25(16) . . . 2_656 ?
C6 N1 B1 F1 -63.15(16) . . . . ?
C6 N1 B1 N1 178.28(14) . . . 2_656 ?
C6 C7 C8 C9 -0.2(3) . . . . ?
C7 C6 C11 C10 -0.5(3) . . . . ?
C7 C8 C9 C10 -0.4(3) . . . . ?
C7 C8 C9 C12 -179.72(17) . . . . ?
C8 C9 C10 C11 0.6(3) . . . . ?
C8 C9 C12 S1 172.97(14) . . . . ?
C8 C9 C12 C13 -5.7(3) . . . . ?
C9 C10 C11 C6 -0.1(3) . . . . ?
C9 C12 C13 O1 -1.5(3) . . . . ?
C9 C12 C13 C16 178.24(17) . . . . ?
C10 C9 C12 S1 -6.3(2) . . . . ?
C10 C9 C12 C13 175.04(18) . . . . ?
C11 C6 C7 C8 0.7(3) . . . . ?
C12 S1 C17 C16 -0.34(18) . . . . ?
C12 C9 C10 C11 179.88(17) . . . . ?
C12 C13 C16 O2 -179.35(18) . . . . ?
C12 C13 C16 C17 0.3(3) . . . . ?
C13 O1 C14 C15 39.3(11) . . . . ?
C13 O1 C14A C15A -47.7(13) . . . . ?
C13 C16 C17 S1 0.1(3) . . . . ?
C14 O1 C13 C12 169.3(5) . . . . ?
C14 O1 C13 C16 -10.4(5) . . . . ?
C15 O2 C16 C13 -20.9(6) . . . . ?
C15 O2 C16 C17 159.5(6) . . . . ?
C16 O2 C15 C14 49.1(10) . . . . ?
C16 O2 C15A C14A -44.1(14) . . . . ?
C17 S1 C12 C9 -178.42(16) . . . . ?
C17 S1 C12 C13 0.49(15) . . . . ?
B1 N1 C6 C7 10.8(2) . . . . ?
B1 N1 C6 C11 -168.28(13) . . . . ?
C15A O2 C16 C13 11.9(8) . . . . ?
C15A O2 C16 C17 -167.7(7) . . . . ?
C14A O1 C13 C12 -160.3(7) . . . . ?
C14A O1 C13 C16 20.0(7) . . . . ?

_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
;
