# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_SJ-B_auto
_database_code_depnum_ccdc_archive 'CCDC 2226111'
loop_
_audit_author_name
_audit_author_address
'Barnali Roy'
;NIT ROURKELA
India
;
_audit_update_record             
;
2022-12-13 deposited with the CCDC.	2024-04-25 downloaded from the CCDC.
;
_audit_creation_date             2022-11-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_chemical_formula_moiety         'C28 H18 Cl F O3 S'
_chemical_formula_sum            'C28 H18 Cl F O3 S'
_chemical_formula_weight         488.970
_chemical_absolute_configuration unk
_chemical_oxdiff_formula         'C H O S F Cl'
_chemical_oxdiff_usercomment     '100 K'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.36843 0.69943 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.07537 0.05506 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.33537 0.55136 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           ' P 2c -2ac'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z+1/2
3 -x+1/2,y,z+1/2
4 x+1/2,-y,z

_symmetry_Int_Tables_number      29
_cell_length_a                   20.5567(2)
_cell_length_b                   11.19093(14)
_cell_length_c                   9.50595(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2186.83(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11577
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      68.1620
_cell_measurement_theta_min      3.9350
_exptl_absorpt_coefficient_mu    2.771
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.58a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_F_000             1013.889
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.9967
_diffrn_reflns_Laue_measured_fraction_max 0.9907
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16231
_diffrn_reflns_point_group_measured_fraction_full 0.8901
_diffrn_reflns_point_group_measured_fraction_max 0.8829
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         68.30
_diffrn_reflns_theta_min         3.95
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.9967
_diffrn_measured_fraction_theta_max 0.9907
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -48.00  26.00   0.50    0.20    --  -41.33  43.00 -90.00  148
  2  ω    -47.00 -15.00   0.50    0.40    --  -82.50  42.00-150.00   64
  3  ω    -48.00  26.00   0.50    0.20    --  -41.33  43.00   0.00  148
  4  ω    -24.00  35.00   0.50    0.20    --  -41.33  10.00 146.00  118
  5  ω     18.00 109.00   0.50    0.20    --   41.33  65.00 120.00  182
  6  ω     56.00 173.00   0.50    0.40    --   96.67  10.00 146.00  234
  7  ω      1.00 118.00   0.50    0.20    --   41.33  10.00 146.00  234
  8  ω     30.00 109.00   0.50    0.40    --   96.67-117.00  90.00  158
  9  ω     34.00  93.00   0.50    0.20    --   41.33-126.00 145.00  118
 10  ω     48.00 110.00   0.50    0.20    --   41.33-152.00  73.00  124
 11  ω     30.00 109.00   0.50    0.40    --   96.67-117.00  60.00  158
 12  ω     45.00 128.00   0.50    0.40    --   96.67-146.00 -21.00  166
 13  ω     32.00 110.00   0.50    0.40    --   96.67-122.00-126.00  156
 14  ω    -35.00  24.00   0.50    0.20    --   41.33 -10.00 -27.00  118
 15  ω    -34.00  24.00   0.50    0.20    --   41.33 -11.00-150.00  116
 16  ω     29.00  68.00   0.50    0.40    --   96.67 -59.00-150.00   78
 17  ω     30.00  57.00   0.50    0.40    --   96.67 -50.00   0.00   54
 18  ω     30.00  57.00   0.50    0.40    --   96.67 -50.00  30.00   54
 19  ω     29.00  68.00   0.50    0.40    --   96.67 -59.00  60.00   78
 20  ω     99.00 164.00   0.50    0.40    --   96.67 117.00-180.00  130
 21  ω     94.00 163.00   0.50    0.40    --   96.67 126.00-137.00  138
 22  ω     76.00 165.00   0.50    0.40    --   96.67 152.00 115.00  178
 23  ω   -110.00 -14.00   0.50    0.20    --  -41.33 -77.00-120.00  192
 24  ω   -110.00 -14.00   0.50    0.20    --  -41.33 -77.00 -90.00  192
 25  ω   -109.00 -18.00   0.50    0.20    --  -41.33 -65.00 -30.00  182
 26  ω   -109.00 -18.00   0.50    0.20    --  -41.33 -65.00-180.00  182
 27  ω    -87.00 -12.00   0.50    0.20    --  -41.33 126.00-137.00  150
 28  ω    -88.00 -16.00   0.50    0.40    --  -82.50 126.00-137.00  144
 29  ω   -118.00  -4.00   0.50    0.20    --  -41.33 -10.00 -27.00  228
 30  ω   -159.00 -45.00   0.50    0.40    --  -82.50 -10.00 -27.00  228
 31  ω   -110.00 -58.00   0.50    0.20    --  -41.33-146.00 -21.00  104
 32  ω   -109.00 -54.00   0.50    0.20    --  -41.33-152.00  73.00  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0049496000
_diffrn_orient_matrix_UB_12      0.1370630000
_diffrn_orient_matrix_UB_13      -0.0119022000
_diffrn_orient_matrix_UB_21      -0.0083555000
_diffrn_orient_matrix_UB_22      0.0090352000
_diffrn_orient_matrix_UB_23      0.1606203000
_diffrn_orient_matrix_UB_31      0.0743084000
_diffrn_orient_matrix_UB_32      0.0101940000
_diffrn_orient_matrix_UB_33      0.0172080000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.760
_reflns_limit_h_max              24
_reflns_limit_h_min              -24
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              11
_reflns_limit_l_min              -11
_reflns_number_gt                3441
_reflns_number_total             3551
_reflns_odcompleteness_completeness 90.04
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.4402
_refine_diff_density_min         -0.3777
_refine_diff_density_rms         0.0587
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -0.038(15)
_refine_ls_d_res_high            0.8297
_refine_ls_d_res_low             11.1909
_refine_ls_extinction_coef       0.0005(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0452
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    34
_refine_ls_number_parameters     309
_refine_ls_number_reflns         3551
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0435
_refine_ls_restrained_S_all      1.0452
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0940P)²+0.6492P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1261
_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:
 C19(H19), C32(H32), C4(H4), C15(H15), C34(H34), C33(H33), C11(H11), C22(H22),
 C6(H6), C30(H30), C20(H20), C12(H12), C31(H31), C23(H23), C3(H3)
2.b Idealised Me refined as rotating group:
 C24(H24a,H24b,H24c)
;
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_refinement_flags_posn
S25 S -0.23397(3) -0.32065(6) -0.53962(9) 0.0201(2) Uani 1.000000 .
Cl16 Cl 0.01837(4) -0.27241(7) -1.00820(9) 0.0283(2) Uani 1.000000 .
F27 F -0.30251(9) 0.17979(16) -1.0734(2) 0.0280(5) Uani 1.000000 .
O17 O 0.08416(11) -0.1251(2) -0.7956(3) 0.0376(6) Uani 1.000000 .
O26 O -0.28809(11) -0.2767(2) -0.4477(2) 0.0245(5) Uani 1.000000 .
C8 C -0.25902(15) -0.1268(2) -0.7309(3) 0.0193(6) Uani 1.000000 .
O28 O -0.31696(10) -0.1431(2) -0.7130(3) 0.0259(5) Uani 1.000000 .
C19 C -0.06999(15) -0.2085(3) -0.4620(3) 0.0236(7) Uani 1.000000 .
H19 H -0.09065(15) -0.1435(3) -0.4159(3) 0.0283(8) Uiso 1.000000 R
C32 C -0.32185(17) -0.5976(3) -0.8351(4) 0.0304(8) Uani 1.000000 .
H32 H -0.33989(17) -0.6576(3) -0.8941(4) 0.0364(9) Uiso 1.000000 R
C10 C -0.14489(15) -0.1816(3) -0.6677(3) 0.0186(6) Uani 1.000000 .
C4 C -0.19267(15) 0.1351(3) -1.0245(4) 0.0242(7) Uani 1.000000 .
H4 H -0.17886(15) 0.1914(3) -1.0931(4) 0.0291(8) Uiso 1.000000 R
C13 C 0.02566(15) -0.1074(3) -0.7969(4) 0.0257(7) Uani 1.000000 .
C5 C -0.25792(16) 0.1163(3) -0.9985(4) 0.0237(7) Uani 1.000000 .
C18 C -0.09399(15) -0.2504(3) -0.5899(4) 0.0205(6) Uani 1.000000 .
C15 C -0.08292(15) -0.1653(3) -0.8857(3) 0.0218(7) Uani 1.000000 .
H15 H -0.10849(15) -0.2068(3) -0.9531(3) 0.0262(8) Uiso 1.000000 R
C2 C -0.16815(15) -0.0147(3) -0.8486(3) 0.0211(6) Uani 1.000000 .
C29 C -0.26971(14) -0.4217(3) -0.6659(3) 0.0213(7) Uani 1.000000 .
C7 C -0.23449(14) -0.0325(3) -0.8268(3) 0.0219(7) Uani 1.000000 .
C34 C -0.23127(15) -0.5178(3) -0.7074(4) 0.0274(7) Uani 1.000000 .
H34 H -0.18727(15) -0.5232(3) -0.6775(4) 0.0329(9) Uiso 1.000000 R
C33 C -0.25762(19) -0.6052(3) -0.7923(5) 0.0330(8) Uani 1.000000 .
H33 H -0.23160(19) -0.6708(3) -0.8216(5) 0.0396(10) Uiso 1.000000 R
C11 C -0.07017(15) -0.0088(3) -0.6970(4) 0.0236(7) Uani 1.000000 .
H11 H -0.08768(15) 0.0511(3) -0.6371(4) 0.0283(8) Uiso 1.000000 R
C22 C -0.01094(16) -0.4024(3) -0.5897(4) 0.0287(8) Uani 1.000000 .
H22 H 0.00820(16) -0.4703(3) -0.6332(4) 0.0345(9) Uiso 1.000000 R
C6 C -0.28018(15) 0.0359(3) -0.9019(4) 0.0230(7) Uani 1.000000 .
H6 H -0.32549(15) 0.0264(3) -0.8857(4) 0.0276(8) Uiso 1.000000 R
C14 C -0.01867(15) -0.1746(3) -0.8910(4) 0.0216(7) Uani 1.000000 .
C30 C -0.33373(15) -0.4133(3) -0.7052(4) 0.0235(7) Uani 1.000000 .
H30 H -0.35973(15) -0.3482(3) -0.6743(4) 0.0282(8) Uiso 1.000000 R
C20 C -0.01597(16) -0.2620(3) -0.4026(4) 0.0293(8) Uani 1.000000 .
H20 H 0.00006(16) -0.2327(3) -0.3154(4) 0.0351(9) Uiso 1.000000 R
C12 C -0.00589(16) -0.0169(3) -0.7086(4) 0.0251(7) Uani 1.000000 .
H12 H 0.02055(16) 0.0379(3) -0.6580(4) 0.0301(8) Uiso 1.000000 R
C31 C -0.35995(17) -0.5015(3) -0.7910(4) 0.0276(7) Uani 1.000000 .
H31 H -0.40411(17) -0.4963(3) -0.8198(4) 0.0331(9) Uiso 1.000000 R
C1 C -0.11679(14) -0.0900(3) -0.7742(3) 0.0214(7) Uani 1.000000 .
C9 C -0.20873(14) -0.2000(3) -0.6558(3) 0.0201(7) Uani 1.000000 .
C21 C 0.01581(14) -0.3581(3) -0.4669(4) 0.0280(8) Uani 1.000000 .
C23 C -0.06505(16) -0.3499(3) -0.6508(4) 0.0242(7) Uani 1.000000 .
H23 H -0.08252(16) -0.3823(3) -0.7352(4) 0.0291(8) Uiso 1.000000 R
C3 C -0.14775(15) 0.0694(3) -0.9474(3) 0.0244(7) Uani 1.000000 .
H3 H -0.10256(15) 0.0820(3) -0.9622(3) 0.0293(8) Uiso 1.000000 R
C24 C 0.07857(17) -0.4079(4) -0.4071(5) 0.0425(10) Uani 1.000000 .
H24a H 0.0800(7) -0.4945(6) -0.423(3) 0.0637(15) Uiso 1.000000 GR
H24b H 0.11569(17) -0.370(2) -0.454(2) 0.0637(15) Uiso 1.000000 GR
H24c H 0.0805(7) -0.391(2) -0.3059(8) 0.0637(15) Uiso 1.000000 GR


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
S25 O26 1.498(2) . ?
S25 C29 1.805(3) . ?
S25 C9 1.820(3) . ?
Cl16 C14 1.738(3) . ?
F27 C5 1.361(4) . ?
O17 C13 1.219(4) . ?
C8 O28 1.217(4) . ?
C8 C7 1.482(4) . ?
C8 C9 1.500(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.393(5) . ?
C19 C20 1.382(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(5) . ?
C32 C31 1.396(5) . ?
C10 C18 1.495(4) . ?
C10 C1 1.552(4) . ?
C10 C9 1.333(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(5) . ?
C4 C3 1.389(5) . ?
C13 C14 1.482(5) . ?
C13 C12 1.467(5) . ?
C5 C6 1.365(5) . ?
C18 C23 1.390(5) . ?
C15 H15 0.9500 . ?
C15 C14 1.326(5) . ?
C15 C1 1.523(4) . ?
C2 C7 1.394(4) . ?
C2 C1 1.524(4) . ?
C2 C3 1.394(4) . ?
C29 C34 1.392(4) . ?
C29 C30 1.371(4) . ?
C7 C6 1.406(4) . ?
C34 H34 0.9500 . ?
C34 C33 1.378(5) . ?
C33 H33 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.329(5) . ?
C11 C1 1.511(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.382(5) . ?
C22 C23 1.386(5) . ?
C6 H6 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.389(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.399(5) . ?
C12 H12 0.9500 . ?
C31 H31 0.9500 . ?
C21 C24 1.516(5) . ?
C23 H23 0.9500 . ?
C3 H3 0.9500 . ?
C24 H24a 0.9800 . ?
C24 H24b 0.9800 . ?
C24 H24c 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C29 S25 O26 106.94(13) . . ?
C9 S25 O26 108.81(14) . . ?
C9 S25 C29 100.22(15) . . ?
C7 C8 O28 121.7(3) . . ?
C9 C8 O28 121.7(3) . . ?
C9 C8 C7 116.5(3) . . ?
C18 C19 H19 120.16(18) . . ?
C20 C19 H19 120.2(2) . . ?
C20 C19 C18 119.7(3) . . ?
C33 C32 H32 120.2(2) . . ?
C31 C32 H32 120.2(2) . . ?
C31 C32 C33 119.6(3) . . ?
C1 C10 C18 113.7(3) . . ?
C9 C10 C18 124.5(3) . . ?
C9 C10 C1 121.6(3) . . ?
C5 C4 H4 121.0(2) . . ?
C3 C4 H4 120.95(19) . . ?
C3 C4 C5 118.1(3) . . ?
C14 C13 O17 122.0(3) . . ?
C12 C13 O17 122.9(3) . . ?
C12 C13 C14 115.1(3) . . ?
C4 C5 F27 118.8(3) . . ?
C6 C5 F27 118.1(3) . . ?
C6 C5 C4 123.2(3) . . ?
C10 C18 C19 120.4(3) . . ?
C23 C18 C19 118.8(3) . . ?
C23 C18 C10 120.4(3) . . ?
C14 C15 H15 119.2(2) . . ?
C1 C15 H15 119.15(16) . . ?
C1 C15 C14 121.7(3) . . ?
C1 C2 C7 122.0(3) . . ?
C3 C2 C7 119.4(3) . . ?
C3 C2 C1 118.5(3) . . ?
C34 C29 S25 116.2(2) . . ?
C30 C29 S25 121.9(2) . . ?
C30 C29 C34 121.4(3) . . ?
C2 C7 C8 121.7(3) . . ?
C6 C7 C8 118.2(3) . . ?
C6 C7 C2 120.0(3) . . ?
H34 C34 C29 120.30(18) . . ?
C33 C34 C29 119.4(3) . . ?
C33 C34 H34 120.3(2) . . ?
C34 C33 C32 120.3(3) . . ?
H33 C33 C32 119.9(2) . . ?
H33 C33 C34 119.9(2) . . ?
C12 C11 H11 118.3(2) . . ?
C1 C11 H11 118.35(17) . . ?
C1 C11 C12 123.3(3) . . ?
C21 C22 H22 119.28(19) . . ?
C23 C22 H22 119.3(2) . . ?
C23 C22 C21 121.4(3) . . ?
C7 C6 C5 118.5(3) . . ?
H6 C6 C5 120.77(18) . . ?
H6 C6 C7 120.77(18) . . ?
C13 C14 Cl16 115.9(2) . . ?
C15 C14 Cl16 120.7(3) . . ?
C15 C14 C13 123.4(3) . . ?
H30 C30 C29 120.54(19) . . ?
C31 C30 C29 118.9(3) . . ?
C31 C30 H30 120.54(19) . . ?
H20 C20 C19 119.0(2) . . ?
C21 C20 C19 122.0(3) . . ?
C21 C20 H20 119.0(2) . . ?
C11 C12 C13 122.3(3) . . ?
H12 C12 C13 118.85(17) . . ?
H12 C12 C11 118.8(2) . . ?
C30 C31 C32 120.4(3) . . ?
H31 C31 C32 119.8(2) . . ?
H31 C31 C30 119.78(19) . . ?
C15 C1 C10 104.9(2) . . ?
C2 C1 C10 114.2(2) . . ?
C2 C1 C15 107.5(3) . . ?
C11 C1 C10 108.4(3) . . ?
C11 C1 C15 112.4(3) . . ?
C11 C1 C2 109.4(3) . . ?
C8 C9 S25 119.8(2) . . ?
C10 C9 S25 116.5(2) . . ?
C10 C9 C8 123.6(3) . . ?
C20 C21 C22 117.3(3) . . ?
C24 C21 C22 121.6(3) . . ?
C24 C21 C20 121.1(3) . . ?
C22 C23 C18 120.6(3) . . ?
H23 C23 C18 119.7(2) . . ?
H23 C23 C22 119.7(2) . . ?
C2 C3 C4 120.8(3) . . ?
H3 C3 C4 119.58(19) . . ?
H3 C3 C2 119.58(17) . . ?
H24a C24 C21 109.5 . . ?
H24b C24 C21 109.5 . . ?
H24b C24 H24a 109.5 . . ?
H24c C24 C21 109.5 . . ?
H24c C24 H24a 109.5 . . ?
H24c C24 H24b 109.5 . . ?


_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 1.649
_oxdiff_exptl_absorpt_empirical_full_min 0.691
####################################################################### 
# 
# 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_sj-c_auto
_database_code_depnum_ccdc_archive 'CCDC 2226112'
loop_
_audit_author_name
_audit_author_address
'Barnali Roy'
;NIT ROURKELA
India
;
_audit_update_record             
;
2022-12-13 deposited with the CCDC.	2024-04-25 downloaded from the CCDC.
;
_audit_creation_date             2022-11-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H17 F O3 S'
_chemical_formula_sum            'C27 H17 F O3 S'
_chemical_formula_weight         440.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O S F'
_chemical_oxdiff_usercomment     '100 K'
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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.85251(18)
_cell_length_b                   9.76803(17)
_cell_length_c                   20.3019(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.4241(17)
_cell_angle_gamma                90
_cell_volume                     2123.11(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13869
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      67.8010
_cell_measurement_theta_min      4.1250
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.661
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.58a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             912
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0917
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21307
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.208
_diffrn_reflns_theta_min         4.352
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_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  31.00   0.50    0.25    --  -40.33  90.00 104.00  206
  2  ω    -21.00  72.00   0.50    0.25    --   40.33 -90.00 -10.00  186
  3  ω    -81.00 -11.00   0.50    1.00    --  -82.50  90.00 104.00  140
  4  ω    100.00 168.00   0.50    1.00    --   96.67  90.00 104.00  136
  5  ω     26.00 106.00   0.50    1.00    --   96.67 -90.00 -10.00  160
  6  ω    -24.00  35.00   0.50    0.25    --  -40.33  12.00  30.00  118
  7  ω    -78.00   4.00   0.50    0.25    --  -40.33 104.00   0.00  164
  8  ω    -24.00  35.00   0.50    0.25    --  -40.33  12.00 -90.00  118
  9  ω    -31.00  30.00   0.50    0.25    --  -40.33  25.00 150.00  122
 10  ω    -24.00  35.00   0.50    0.25    --  -40.33  12.00   0.00  118
 11  ω    -24.00  35.00   0.50    0.25    --  -40.33  12.00-120.00  118
 12  ω     41.00  99.00   0.50    0.25    --   40.33-138.00  30.00  116
 13  ω    -30.00  31.00   0.50    0.25    --   40.33 -25.00   0.00  122
 14  ω    -47.00 -15.00   0.50    1.00    --  -82.50  42.00-120.00   64
 15  ω   -153.00 -78.00   0.50    1.00    --  -82.50 -90.00 -10.00  150
 16  ω    -83.00 -14.00   0.50    1.00    --  -82.50  68.00 -60.00  138
 17  ω     22.00 106.00   0.50    1.00    --   96.67 -96.00  60.00  168
 18  ω     30.00  57.00   0.50    1.00    --   96.67 -50.00-180.00   54
 19  ω     29.00  83.00   0.50    1.00    --   96.67 -68.00 -90.00  108
 20  ω     30.00  57.00   0.50    1.00    --   96.67 -50.00  90.00   54
 21  ω     73.00 165.00   0.50    1.00    --   96.67  68.00  30.00  184
 22  ω     73.00 165.00   0.50    1.00    --   96.67  68.00 150.00  184
 23  ω     30.00  57.00   0.50    1.00    --   96.67 -50.00  60.00   54
 24  ω     78.00 163.00   0.50    1.00    --   96.67  50.00-150.00  170
 25  ω    105.00 170.00   0.50    1.00    --   96.67  96.00 120.00  130
 26  ω     99.00 164.00   0.50    1.00    --   96.67 117.00  30.00  130
 27  ω     29.00  83.00   0.50    1.00    --   96.67 -68.00  60.00  108
 28  ω     29.00  68.00   0.50    1.00    --   96.67 -59.00  60.00   78
 29  ω     29.00  68.00   0.50    1.00    --   96.67 -59.00 120.00   78
 30  ω     30.00  57.00   0.50    1.00    --   96.67 -50.00-150.00   54
 31  ω     82.00 167.00   0.50    1.00    --   96.67  25.00-180.00  170
 32  ω     30.00  57.00   0.50    1.00    --   96.67 -50.00   0.00   54
 33  ω     30.00  57.00   0.50    1.00    --   96.67 -50.00 150.00   54
 34  ω     29.00  68.00   0.50    1.00    --   96.67 -59.00   0.00   78
 35  ω     30.00 109.00   0.50    1.00    --   96.67-117.00-150.00  158
 36  ω   -107.00 -21.00   0.50    0.25    --  -40.33 -50.00 -90.00  172
 37  ω   -108.00 -17.00   0.50    0.25    --  -40.33 -64.00-150.00  182
 38  ω   -109.00 -13.00   0.50    0.25    --  -40.33 -77.00 120.00  192
 39  ω   -109.00 -13.00   0.50    0.25    --  -40.33 -77.00  90.00  192
 40  ω   -109.00 -13.00   0.50    0.25    --  -40.33 -77.00-180.00  192
 41  ω   -108.00 -17.00   0.50    0.25    --  -40.33 -64.00   0.00  182
 42  ω   -109.00 -13.00   0.50    0.25    --  -40.33 -77.00 -90.00  192
 43  ω     14.00 109.00   0.50    0.25    --   40.33  77.00 -30.00  190
 44  ω     14.00 109.00   0.50    0.25    --   40.33  77.00  30.00  190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0956350000
_diffrn_orient_matrix_UB_12      0.0984886000
_diffrn_orient_matrix_UB_13      0.0227177000
_diffrn_orient_matrix_UB_21      0.0249191000
_diffrn_orient_matrix_UB_22      0.1045339000
_diffrn_orient_matrix_UB_23      -0.0531968000
_diffrn_orient_matrix_UB_31      -0.1045449000
_diffrn_orient_matrix_UB_32      -0.0651344000
_diffrn_orient_matrix_UB_33      -0.0507273000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3375
_reflns_number_total             3859
_reflns_odcompleteness_completeness 99.98
_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.
 
 _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 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3859
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0587
_refine_ls_restrained_S_all      1.078
_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)+(0.1039P)²+1.2083P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1719
_refine_ls_wR_factor_ref         0.1771
_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:
 C11(H11), C6(H6), C8(H8), C15(H15), C9(H9), C32(H32), C14(H14), C12(H12),
 C18(H18), C21(H21), C19(H19), C22(H22), C31(H31), C7(H7), C30(H30), C28(H28),
 C29(H29)
;
_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
S24 S -0.01272(6) 0.26593(7) 0.52219(3) 0.0410(2) Uani 1 1 d . . . . .
F23 F -0.55682(16) 0.1884(2) 0.47678(9) 0.0646(5) Uani 1 1 d . . . . .
O26 O 0.21247(15) 0.41187(19) 0.60181(9) 0.0403(4) Uani 1 1 d . . . . .
O25 O 0.05110(19) 0.3348(2) 0.47255(10) 0.0500(5) Uani 1 1 d . . . . .
O16 O -0.45395(18) 0.6095(2) 0.73762(12) 0.0580(6) Uani 1 1 d . . . . .
C1 C -0.1201(2) 0.5108(2) 0.67186(11) 0.0307(5) Uani 1 1 d . . . . .
C2 C -0.1125(2) 0.4099(2) 0.61475(11) 0.0312(5) Uani 1 1 d . . . . .
C11 C -0.2041(2) 0.6259(3) 0.64301(11) 0.0339(5) Uani 1 1 d . . . . .
H11 H -0.179218 0.680289 0.608689 0.041 Uiso 1 1 calc R U . . .
C3 C -0.0051(2) 0.3793(2) 0.59418(11) 0.0342(5) Uani 1 1 d . . . . .
C6 C 0.2304(2) 0.5929(3) 0.71092(14) 0.0409(6) Uani 1 1 d . . . . .
H6 H 0.305619 0.569068 0.695444 0.049 Uiso 1 1 calc R U . . .
C4 C 0.1174(2) 0.4412(2) 0.62331(12) 0.0339(5) Uani 1 1 d . . . . .
C8 C 0.1245(3) 0.7166(3) 0.78672(14) 0.0442(6) Uani 1 1 d . . . . .
H8 H 0.127195 0.777950 0.823239 0.053 Uiso 1 1 calc R U . . .
C5 C 0.1168(2) 0.5369(2) 0.67964(12) 0.0341(5) Uani 1 1 d . . . . .
C13 C -0.3568(2) 0.5789(3) 0.71695(13) 0.0411(6) Uani 1 1 d . . . . .
C17 C -0.2348(2) 0.3533(2) 0.58040(11) 0.0329(5) Uani 1 1 d . . . . .
C10 C 0.0068(2) 0.5711(2) 0.70298(12) 0.0323(5) Uani 1 1 d . . . . .
C15 C -0.1704(2) 0.4348(3) 0.72674(12) 0.0351(5) Uani 1 1 d . . . . .
H15 H -0.123052 0.360576 0.747968 0.042 Uiso 1 1 calc R U . . .
C9 C 0.0114(2) 0.6618(3) 0.75636(13) 0.0384(6) Uani 1 1 d . . . . .
H9 H -0.063359 0.686206 0.772067 0.046 Uiso 1 1 calc R U . . .
C27 C 0.0864(2) 0.1311(3) 0.55997(13) 0.0423(6) Uani 1 1 d . . . . .
C32 C 0.2018(3) 0.1098(3) 0.54162(15) 0.0467(6) Uani 1 1 d . . . . .
H32 H 0.232697 0.171037 0.511826 0.056 Uiso 1 1 calc R U . . .
C14 C -0.2779(2) 0.4666(3) 0.74683(12) 0.0391(6) Uani 1 1 d . . . . .
H14 H -0.303888 0.414623 0.781644 0.047 Uiso 1 1 calc R U . . .
C12 C -0.3126(2) 0.6554(3) 0.66348(13) 0.0390(6) Uani 1 1 d . . . . .
H12 H -0.362157 0.728376 0.642576 0.047 Uiso 1 1 calc R U . . .
C18 C -0.2921(2) 0.4142(3) 0.52119(12) 0.0388(6) Uani 1 1 d . . . . .
H18 H -0.255745 0.492840 0.504583 0.047 Uiso 1 1 calc R U . . .
C21 C -0.3993(3) 0.1851(3) 0.57070(14) 0.0497(7) Uani 1 1 d . . . . .
H21 H -0.437242 0.107650 0.587349 0.060 Uiso 1 1 calc R U . . .
C19 C -0.4026(2) 0.3600(3) 0.48626(13) 0.0441(6) Uani 1 1 d . . . . .
H19 H -0.442764 0.400407 0.445825 0.053 Uiso 1 1 calc R U . . .
C22 C -0.2887(3) 0.2399(3) 0.60516(13) 0.0423(6) Uani 1 1 d . . . . .
H22 H -0.250129 0.199275 0.645855 0.051 Uiso 1 1 calc R U . . .
C31 C 0.2725(3) -0.0030(3) 0.56744(15) 0.0509(7) Uani 1 1 d . . . . .
H31 H 0.352582 -0.018102 0.555682 0.061 Uiso 1 1 calc R U . . .
C20 C -0.4515(2) 0.2463(3) 0.51220(14) 0.0469(7) Uani 1 1 d . . . . .
C7 C 0.2343(2) 0.6814(3) 0.76343(15) 0.0468(7) Uani 1 1 d . . . . .
H7 H 0.311825 0.718909 0.784072 0.056 Uiso 1 1 calc R U . . .
C30 C 0.2268(3) -0.0923(3) 0.60977(17) 0.0550(7) Uani 1 1 d . . . . .
H30 H 0.275324 -0.169175 0.626919 0.066 Uiso 1 1 calc R U . . .
C28 C 0.0391(3) 0.0399(3) 0.60227(15) 0.0507(7) Uani 1 1 d . . . . .
H28 H -0.041550 0.053873 0.613591 0.061 Uiso 1 1 calc R U . . .
C29 C 0.1107(3) -0.0712(3) 0.62764(16) 0.0552(7) Uani 1 1 d . . . . .
H29 H 0.080042 -0.132871 0.657321 0.066 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S24 O25 1.475(2) . ?
S24 C3 1.825(2) . ?
S24 C27 1.792(3) . ?
F23 C20 1.369(3) . ?
O26 C4 1.219(3) . ?
O16 C13 1.234(3) . ?
C1 C2 1.534(3) . ?
C1 C11 1.505(3) . ?
C1 C10 1.536(3) . ?
C1 C15 1.513(3) . ?
C2 C3 1.335(3) . ?
C2 C17 1.501(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.342(3) . ?
C3 C4 1.491(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.403(3) . ?
C6 C7 1.368(4) . ?
C4 C5 1.478(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(4) . ?
C8 C7 1.395(4) . ?
C5 C10 1.395(3) . ?
C13 C14 1.461(4) . ?
C13 C12 1.462(4) . ?
C17 C18 1.393(4) . ?
C17 C22 1.385(4) . ?
C10 C9 1.394(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.333(4) . ?
C9 H9 0.9500 . ?
C27 C32 1.379(4) . ?
C27 C28 1.393(4) . ?
C32 H32 0.9500 . ?
C32 C31 1.395(4) . ?
C14 H14 0.9500 . ?
C12 H12 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.394(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.393(4) . ?
C21 C20 1.367(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.373(4) . ?
C22 H22 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.373(4) . ?
C7 H7 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.383(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.384(4) . ?
C29 H29 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
O25 S24 C3 107.79(12) . . ?
O25 S24 C27 108.13(12) . . ?
C27 S24 C3 99.09(11) . . ?
C2 C1 C10 113.68(19) . . ?
C11 C1 C2 106.89(17) . . ?
C11 C1 C10 108.58(19) . . ?
C11 C1 C15 112.61(19) . . ?
C15 C1 C2 108.17(18) . . ?
C15 C1 C10 107.03(18) . . ?
C3 C2 C1 122.6(2) . . ?
C3 C2 C17 121.6(2) . . ?
C17 C2 C1 115.74(19) . . ?
C1 C11 H11 118.4 . . ?
C12 C11 C1 123.1(2) . . ?
C12 C11 H11 118.4 . . ?
C2 C3 S24 117.30(18) . . ?
C2 C3 C4 123.5(2) . . ?
C4 C3 S24 118.98(17) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C7 C6 C5 120.8(2) . . ?
O26 C4 C3 121.0(2) . . ?
O26 C4 C5 122.5(2) . . ?
C5 C4 C3 116.5(2) . . ?
C9 C8 H8 120.1 . . ?
C9 C8 C7 119.8(3) . . ?
C7 C8 H8 120.1 . . ?
C6 C5 C4 118.8(2) . . ?
C10 C5 C6 119.4(2) . . ?
C10 C5 C4 121.8(2) . . ?
O16 C13 C14 121.1(3) . . ?
O16 C13 C12 122.1(3) . . ?
C14 C13 C12 116.8(2) . . ?
C18 C17 C2 118.7(2) . . ?
C22 C17 C2 121.3(2) . . ?
C22 C17 C18 120.0(2) . . ?
C5 C10 C1 121.9(2) . . ?
C9 C10 C1 118.7(2) . . ?
C9 C10 C5 119.5(2) . . ?
C1 C15 H15 118.3 . . ?
C14 C15 C1 123.4(2) . . ?
C14 C15 H15 118.3 . . ?
C8 C9 C10 120.5(2) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C32 C27 S24 120.2(2) . . ?
C32 C27 C28 120.9(3) . . ?
C28 C27 S24 118.5(2) . . ?
C27 C32 H32 120.5 . . ?
C27 C32 C31 119.0(3) . . ?
C31 C32 H32 120.5 . . ?
C13 C14 H14 119.0 . . ?
C15 C14 C13 122.0(2) . . ?
C15 C14 H14 119.0 . . ?
C11 C12 C13 122.1(2) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.1(2) . . ?
C19 C18 H18 119.9 . . ?
C22 C21 H21 121.0 . . ?
C20 C21 H21 121.0 . . ?
C20 C21 C22 118.0(3) . . ?
C18 C19 H19 121.1 . . ?
C20 C19 C18 117.8(2) . . ?
C20 C19 H19 121.1 . . ?
C17 C22 C21 120.3(2) . . ?
C17 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C32 C31 H31 119.8 . . ?
C30 C31 C32 120.3(3) . . ?
C30 C31 H31 119.8 . . ?
F23 C20 C19 118.3(2) . . ?
C21 C20 F23 117.9(3) . . ?
C21 C20 C19 123.8(2) . . ?
C6 C7 C8 120.1(2) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C31 C30 H30 119.8 . . ?
C31 C30 C29 120.5(3) . . ?
C29 C30 H30 119.8 . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.3(3) . . ?
C29 C28 H28 120.4 . . ?
C30 C29 C28 120.0(3) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?

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
S24 C3 C4 O26 -3.6(3) . . . . ?
S24 C3 C4 C5 177.38(16) . . . . ?
S24 C27 C32 C31 -174.5(2) . . . . ?
S24 C27 C28 C29 174.9(2) . . . . ?
O26 C4 C5 C6 -2.0(4) . . . . ?
O26 C4 C5 C10 179.0(2) . . . . ?
O25 S24 C3 C2 126.5(2) . . . . ?
O25 S24 C3 C4 -48.7(2) . . . . ?
O25 S24 C27 C32 1.3(3) . . . . ?
O25 S24 C27 C28 -171.7(2) . . . . ?
O16 C13 C14 C15 -177.7(2) . . . . ?
O16 C13 C12 C11 177.0(2) . . . . ?
C1 C2 C3 S24 -176.16(16) . . . . ?
C1 C2 C3 C4 -1.1(4) . . . . ?
C1 C2 C17 C18 97.1(3) . . . . ?
C1 C2 C17 C22 -85.2(3) . . . . ?
C1 C11 C12 C13 1.3(4) . . . . ?
C1 C10 C9 C8 178.8(2) . . . . ?
C1 C15 C14 C13 0.1(4) . . . . ?
C2 C1 C11 C12 117.7(2) . . . . ?
C2 C1 C10 C5 0.9(3) . . . . ?
C2 C1 C10 C9 -178.6(2) . . . . ?
C2 C1 C15 C14 -117.6(2) . . . . ?
C2 C3 C4 O26 -178.5(2) . . . . ?
C2 C3 C4 C5 2.4(3) . . . . ?
C2 C17 C18 C19 176.8(2) . . . . ?
C2 C17 C22 C21 -176.9(2) . . . . ?
C11 C1 C2 C3 119.2(2) . . . . ?
C11 C1 C2 C17 -57.3(2) . . . . ?
C11 C1 C10 C5 -117.9(2) . . . . ?
C11 C1 C10 C9 62.6(3) . . . . ?
C11 C1 C15 C14 0.3(3) . . . . ?
C3 S24 C27 C32 -110.9(2) . . . . ?
C3 S24 C27 C28 76.1(2) . . . . ?
C3 C2 C17 C18 -79.4(3) . . . . ?
C3 C2 C17 C22 98.3(3) . . . . ?
C3 C4 C5 C6 177.0(2) . . . . ?
C3 C4 C5 C10 -2.0(3) . . . . ?
C6 C5 C10 C1 -178.6(2) . . . . ?
C6 C5 C10 C9 0.9(3) . . . . ?
C4 C5 C10 C1 0.4(3) . . . . ?
C4 C5 C10 C9 179.9(2) . . . . ?
C5 C6 C7 C8 0.3(4) . . . . ?
C5 C10 C9 C8 -0.8(4) . . . . ?
C17 C2 C3 S24 0.1(3) . . . . ?
C17 C2 C3 C4 175.2(2) . . . . ?
C17 C18 C19 C20 0.0(4) . . . . ?
C10 C1 C2 C3 -0.6(3) . . . . ?
C10 C1 C2 C17 -177.08(19) . . . . ?
C10 C1 C11 C12 -119.3(2) . . . . ?
C10 C1 C15 C14 119.5(3) . . . . ?
C15 C1 C2 C3 -119.3(2) . . . . ?
C15 C1 C2 C17 64.2(2) . . . . ?
C15 C1 C11 C12 -1.0(3) . . . . ?
C15 C1 C10 C5 120.3(2) . . . . ?
C15 C1 C10 C9 -59.2(3) . . . . ?
C9 C8 C7 C6 -0.1(4) . . . . ?
C27 S24 C3 C2 -121.0(2) . . . . ?
C27 S24 C3 C4 63.7(2) . . . . ?
C27 C32 C31 C30 0.9(4) . . . . ?
C27 C28 C29 C30 -1.4(5) . . . . ?
C32 C27 C28 C29 1.9(4) . . . . ?
C32 C31 C30 C29 -0.4(5) . . . . ?
C14 C13 C12 C11 -0.8(3) . . . . ?
C12 C13 C14 C15 0.1(4) . . . . ?
C18 C17 C22 C21 0.8(4) . . . . ?
C18 C19 C20 F23 -177.0(2) . . . . ?
C18 C19 C20 C21 1.2(5) . . . . ?
C22 C17 C18 C19 -1.0(4) . . . . ?
C22 C21 C20 F23 176.9(3) . . . . ?
C22 C21 C20 C19 -1.4(5) . . . . ?
C31 C30 C29 C28 0.6(5) . . . . ?
C20 C21 C22 C17 0.3(4) . . . . ?
C7 C6 C5 C4 -179.7(2) . . . . ?
C7 C6 C5 C10 -0.6(4) . . . . ?
C7 C8 C9 C10 0.4(4) . . . . ?
C28 C27 C32 C31 -1.6(4) . . . . ?

_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 1.291
_oxdiff_exptl_absorpt_empirical_full_min 0.793
