# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_7542_auto
_database_code_depnum_ccdc_archive 'CCDC 2234664'
loop_
_audit_author_name
_audit_author_address
zzx
;Xiamen University
China
;
_audit_update_record             
;
2023-01-06 deposited with the CCDC.	2023-05-05 downloaded from the CCDC.
;
_audit_creation_date             2021-11-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C26 H20 F3 N O5 S2'
_chemical_formula_sum            'C26 H20 F3 N O5 S2'
_chemical_formula_weight         547.55
_chemical_absolute_configuration ?
_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'
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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   6.99780(10)
_cell_length_b                   14.4109(3)
_cell_length_c                   12.2598(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.455(2)
_cell_angle_gamma                90
_cell_volume                     1235.94(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18576
_cell_measurement_temperature    99.9(7)
_cell_measurement_theta_max      75.1490
_cell_measurement_theta_min      3.6310
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.505
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27281
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.214
_diffrn_reflns_theta_min         3.606
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(7)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     76.00 119.00   0.50    0.15    --  109.59  18.00 -24.00   86
  2  ω    127.00 154.00   0.50    0.15    --  109.59  18.00 -24.00   54
  3  ω     84.00 119.00   0.50    0.05    --   43.09  18.00 -24.00   70
  4  ω     52.00  82.00   0.50    0.05    --   43.09  18.00 -24.00   60
  5  ω     22.00  84.00   0.50    0.05    --   43.09  57.00  30.00  124
  6  ω    -86.00 -42.00   0.50    0.05    --  -43.09 -18.00 167.00   88
  7  ω   -117.00 -71.00   0.50    0.05    --  -43.09 -77.00  90.00   92
  8  ω    -65.00 -14.00   0.50    0.05    --  -43.09 -77.00  90.00  102
  9  ω    -87.00 -17.00   0.50    0.05    --  -43.09 -64.00 142.03  140
 10  ω    -69.00 -14.00   0.50    0.05    --  -43.09 -77.00  30.00  110
 11  ω   -118.00 -74.00   0.50    0.05    --  -43.09 -77.00  30.00   88
 12  ω    -73.00 -12.00   0.50    0.05    --  -43.09 -77.00 -60.00  122
 13  ω    -79.00 -12.00   0.50    0.05    --  -43.09 -77.00-150.00  134
 14  ω    -95.00 -57.00   0.50    0.05    --  -43.09 -57.00-120.00   76
 15  ω    -56.00 -19.00   0.50    0.05    --  -43.09 -57.00-120.00   74
 16  ω   -120.00 -87.00   0.50    0.05    --  -43.09 -18.00 167.00   66
 17  ω    -76.00 -19.00   0.50    0.05    --  -43.09 -37.00  90.00  114
 18  ω     -9.00  37.00   0.50    0.05    --  -43.09  18.00 -24.00   92
 19  ω   -100.00 -31.00   0.50    0.15    --  -96.00  77.00 -60.00  138
 20  ω   -101.00 -32.00   0.50    0.15    --  -96.00  77.00-120.00  138
 21  ω   -103.00 -46.00   0.50    0.15    --  -96.00  77.00  90.00  114
 22  ω    -89.00 -50.00   0.50    0.15    --  -96.00 125.00 120.00   78
 23  ω      5.00  31.00   0.50    0.05    --   43.09  95.00 -10.69   52
 24  ω      4.00  29.00   0.50    0.05    --   43.09  95.00 157.47   50
 25  ω     61.00 124.00   0.50    0.05    --   43.09 178.00-150.00  126
 26  ω    -38.00   0.00   0.50    0.05    --   43.09 -18.00 167.00   76
 27  ω     38.00  80.00   0.50    0.15    --  109.59-125.00 120.00   84
 28  ω     84.00 114.00   0.50    0.15    --  109.59-125.00 120.00   60
 29  ω     62.00 115.00   0.50    0.15    --  109.59-125.00 150.00  106
 30  ω     57.00 119.00   0.50    0.05    --   43.09-178.00  60.00  124
 31  ω     64.00 111.00   0.50    0.15    --  109.59-125.00  30.00   94
 32  ω     60.00 108.00   0.50    0.15    --  109.59-125.00   0.00   96
 33  ω     43.00  88.00   0.50    0.15    --  109.59 -94.00  30.00   90
 34  ω     72.00 116.00   0.50    0.15    --  109.59-125.00 -60.00   88
 35  ω     81.00 116.00   0.50    0.15    --  109.59-125.00-120.00   70
 36  ω     46.00  77.00   0.50    0.15    --  109.59-125.00-120.00   62
 37  ω   -168.00-141.00   0.50    0.15    --  -96.00 -81.00 -34.74   54
 38  ω   -146.00-119.00   0.50    0.15    --  -96.00 -83.00 109.17   54
 39  ω    -94.00 -62.00   0.50    0.15    --  -96.00 -83.00 109.17   64
 40  ω    -88.00 -63.00   0.50    0.15    --  -96.00 -82.00 152.76   50
 41  ω    -89.00 -62.00   0.50    0.15    --  -96.00 -83.00 -43.92   54
 42  ω   -103.00 -63.00   0.50    0.15    --  -96.00 -82.00-103.18   80
 43  ω   -160.00-112.00   0.50    0.15    --  -96.00 -82.00-103.18   96
 44  ω   -168.00-116.00   0.50    0.15    --  -96.00 -82.00-178.36  104
 45  ω    -90.00 -63.00   0.50    0.15    --  -96.00 -82.00-178.36   54
 46  ω   -118.00 -62.00   0.50    0.05    --  -43.09-178.00-180.00  112
 47  ω    -90.00 -63.00   0.50    0.15    --  -96.00 -81.00 -34.74   54
 48  ω    -98.00 -65.00   0.50    0.15    --  -96.00 -77.00  60.00   66
 49  ω   -170.00 -65.00   0.50    0.15    --  -96.00 -77.00 120.00  210
 50  ω   -170.00 -65.00   0.50    0.15    --  -96.00 -77.00 -13.67  210
 51  ω    -91.00 -65.00   0.50    0.15    --  -96.00 -77.00 -90.00   52
 52  ω   -113.00 -65.00   0.50    0.15    --  -96.00 -77.00-120.00   96
 53  ω   -131.00 -65.00   0.50    0.15    --  -96.00 -77.00-150.00  132
 54  ω   -169.00-137.00   0.50    0.15    --  -96.00 -77.00-150.00   64
 55  ω   -153.00-115.00   0.50    0.15    --  -96.00 -77.00-120.00   76
 56  ω   -153.00-119.00   0.50    0.15    --  -96.00 -77.00 -30.00   68
 57  ω   -168.00-124.00   0.50    0.15    --  -96.00 -77.00   0.00   88
 58  ω   -169.00 -67.00   0.50    0.15    --  -96.00 -75.00  74.60  204
 59  ω    -92.00 -66.00   0.50    0.15    --  -96.00 -74.00  62.68   52
 60  ω    -90.00 -65.00   0.50    0.15    --  -96.00 -77.00   0.00   50
 61  ω   -101.00 -66.00   0.50    0.15    --  -96.00 -74.00  39.68   70
 62  ω    -91.00 -66.00   0.50    0.15    --  -96.00 -74.00  32.99   50
 63  ω   -167.00 -94.00   0.50    0.15    --  -96.00 -74.00  32.99  146
 64  ω   -165.00-102.00   0.50    0.15    --  -96.00 -74.00  39.68  126
 65  ω    -93.00 -67.00   0.50    0.15    --  -96.00 -73.00  78.50   52
 66  ω   -165.00 -71.00   0.50    0.15    --  -96.00 -73.00 136.01  188
 67  ω   -163.00-117.00   0.50    0.15    --  -96.00 -73.00  78.50   92
 68  ω   -109.00 -65.00   0.50    0.15    --  -96.00 -77.00 -30.00   88
 69  ω    -97.00 -67.00   0.50    0.15    --  -96.00 -71.00  43.11   60
 70  ω   -166.00 -67.00   0.50    0.15    --  -96.00 -72.00 -87.84  198
 71  ω   -168.00 -66.00   0.50    0.15    --  -96.00 -74.00-167.59  204
 72  ω   -170.00 -65.00   0.50    0.15    --  -96.00 -76.00-134.72  210
 73  ω   -151.00 -68.00   0.50    0.15    --  -96.00 -70.00 -70.47  166
 74  ω   -166.00-141.00   0.50    0.15    --  -96.00 -65.00  -4.94   50
 75  ω   -113.00 -70.00   0.50    0.15    --  -96.00 -65.00  -4.94   86
 76  ω    -97.00 -70.00   0.50    0.15    --  -96.00 -61.00   0.00   54
 77  ω   -128.00 -68.00   0.50    0.15    --  -96.00 -69.00 145.30  120
 78  ω   -169.00-131.00   0.50    0.15    --  -96.00 -69.00 145.30   76
 79  ω   -139.00-112.00   0.50    0.15    --  -96.00 -18.00 167.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1865414000
_diffrn_orient_matrix_UB_12      0.0082431000
_diffrn_orient_matrix_UB_13      0.0688299000
_diffrn_orient_matrix_UB_21      0.1099724000
_diffrn_orient_matrix_UB_22      0.0241189000
_diffrn_orient_matrix_UB_23      -0.1035048000
_diffrn_orient_matrix_UB_31      -0.0404905000
_diffrn_orient_matrix_UB_32      0.1037911000
_diffrn_orient_matrix_UB_33      0.0186231000
_diffrn_oxdiff_digest_frames     
;
0171553add485a4790c7d0421f1d423ff9000864508
;
_diffrn_oxdiff_digest_hkl        
;
01c50f27440447bd16e984c13a7679d175d25a
;
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.832
_reflns_Friedel_fraction_full    0.949
_reflns_Friedel_fraction_max     0.865
_reflns_number_gt                4522
_reflns_number_total             4648
_reflns_odcompleteness_completeness 100.00
_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 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_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         0.491
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 
;
 Flack x determined using 1984 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.023(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4648
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0478
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1000P)²+0.1740P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1351
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14),
 C21(H21), C23(H23), C24(H24), C26(H26)
2.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C)
;
_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 0.13114(13) 0.37633(6) 0.50263(7) 0.0253(2) Uani 1 1 d . . . . .
S2 S 0.00420(14) 0.59559(7) 0.10669(8) 0.0295(3) Uani 1 1 d . . . . .
F1 F 0.3328(4) 0.6776(2) 0.1408(3) 0.0496(8) Uani 1 1 d . . . . .
F2 F 0.1207(6) 0.7101(2) 0.2599(2) 0.0537(9) Uani 1 1 d . . . . .
F3 F 0.0981(5) 0.7683(2) 0.0983(3) 0.0513(8) Uani 1 1 d . . . . .
O1 O 0.2462(4) 0.3252(2) 0.4287(2) 0.0304(6) Uani 1 1 d . . . . .
O2 O -0.0502(4) 0.3412(2) 0.5330(2) 0.0330(7) Uani 1 1 d . . . . .
O3 O 0.0426(4) 0.5209(2) 0.1980(2) 0.0283(6) Uani 1 1 d . . . . .
O4 O -0.1874(5) 0.6243(3) 0.1160(3) 0.0466(9) Uani 1 1 d . . . . .
O5 O 0.0785(5) 0.5693(3) 0.0057(3) 0.0413(8) Uani 1 1 d . . . . .
N1 N 0.0878(5) 0.4792(2) 0.4450(3) 0.0250(7) Uani 1 1 d . . . . .
C1 C 0.7837(6) 0.2999(3) 0.2619(3) 0.0311(9) Uani 1 1 d . . . . .
H1 H 0.9032 0.2979 0.3003 0.037 Uiso 1 1 calc R . . . .
C2 C 0.7413(7) 0.2329(3) 0.1816(4) 0.0364(10) Uani 1 1 d . . . . .
H2 H 0.8316 0.1858 0.1661 0.044 Uiso 1 1 calc R . . . .
C3 C 0.6544(6) 0.3681(3) 0.2854(3) 0.0288(8) Uani 1 1 d . . . . .
H3 H 0.6840 0.4117 0.3414 0.035 Uiso 1 1 calc R . . . .
C4 C 0.5696(7) 0.2357(3) 0.1258(3) 0.0342(9) Uani 1 1 d . . . . .
H4 H 0.5403 0.1895 0.0727 0.041 Uiso 1 1 calc R . . . .
C5 C 0.4354(7) 0.3063(3) 0.1460(3) 0.0305(8) Uani 1 1 d . . . . .
C6 C 0.4776(6) 0.3744(3) 0.2274(3) 0.0268(8) Uani 1 1 d . . . . .
C7 C 0.3417(6) 0.4468(3) 0.2461(3) 0.0260(8) Uani 1 1 d . . . . .
C8 C 0.2577(7) 0.3101(3) 0.0869(3) 0.0334(9) Uani 1 1 d . . . . .
H8 H 0.2270 0.2631 0.0350 0.040 Uiso 1 1 calc R . . . .
C9 C 0.1311(6) 0.3800(3) 0.1038(3) 0.0315(8) Uani 1 1 d . . . . .
H9 H 0.0130 0.3827 0.0640 0.038 Uiso 1 1 calc R . . . .
C10 C 0.1796(6) 0.4487(3) 0.1821(3) 0.0277(8) Uani 1 1 d . . . . .
C11 C 0.1503(8) 0.6936(3) 0.1564(4) 0.0394(10) Uani 1 1 d . . . . .
C12 C 0.5505(6) 0.6559(3) 0.3953(4) 0.0349(9) Uani 1 1 d . . . . .
H12 H 0.6558 0.6968 0.3879 0.042 Uiso 1 1 calc R . . . .
C13 C 0.4227(7) 0.6714(3) 0.4769(4) 0.0334(9) Uani 1 1 d . . . . .
H13 H 0.4378 0.7229 0.5247 0.040 Uiso 1 1 calc R . . . .
C14 C 0.5291(6) 0.5817(3) 0.3234(3) 0.0296(8) Uani 1 1 d . . . . .
H14 H 0.6195 0.5731 0.2678 0.036 Uiso 1 1 calc R . . . .
C15 C 0.3753(5) 0.5190(3) 0.3316(3) 0.0247(8) Uani 1 1 d . . . . .
C16 C 0.2715(6) 0.6101(3) 0.4875(3) 0.0275(8) Uani 1 1 d . . . . .
C17 C 0.2539(5) 0.5344(3) 0.4180(3) 0.0245(7) Uani 1 1 d . . . . .
C18 C 0.1081(7) 0.6129(3) 0.5645(4) 0.0331(9) Uani 1 1 d . . . . .
H18A H 0.0513 0.6757 0.5681 0.040 Uiso 1 1 calc R . . . .
H18B H 0.1488 0.5931 0.6389 0.040 Uiso 1 1 calc R . . . .
C19 C -0.0317(6) 0.5432(3) 0.5116(4) 0.0331(9) Uani 1 1 d . . . . .
H19A H -0.0996 0.5080 0.5681 0.040 Uiso 1 1 calc R . . . .
H19B H -0.1273 0.5756 0.4645 0.040 Uiso 1 1 calc R . . . .
C20 C 0.2687(6) 0.3976(3) 0.6231(3) 0.0255(8) Uani 1 1 d . . . . .
C21 C 0.2822(7) 0.4271(3) 0.8153(4) 0.0352(10) Uani 1 1 d . . . . .
H21 H 0.2191 0.4329 0.8827 0.042 Uiso 1 1 calc R . . . .
C22 C 0.4794(7) 0.4410(3) 0.8121(4) 0.0327(9) Uani 1 1 d . . . . .
C23 C 0.1777(6) 0.4050(3) 0.7216(3) 0.0311(8) Uani 1 1 d . . . . .
H23 H 0.0438 0.3950 0.7249 0.037 Uiso 1 1 calc R . . . .
C24 C 0.4656(6) 0.4094(3) 0.6173(4) 0.0317(9) Uani 1 1 d . . . . .
H24 H 0.5280 0.4033 0.5497 0.038 Uiso 1 1 calc R . . . .
C25 C 0.5926(8) 0.4649(5) 0.9140(4) 0.0485(12) Uani 1 1 d . . . . .
H25A H 0.5119 0.5000 0.9634 0.073 Uiso 1 1 calc GR . . . .
H25B H 0.7034 0.5026 0.8950 0.073 Uiso 1 1 calc GR . . . .
H25C H 0.6362 0.4077 0.9500 0.073 Uiso 1 1 calc GR . . . .
C26 C 0.5686(6) 0.4304(4) 0.7121(4) 0.0354(10) Uani 1 1 d . . . . .
H26 H 0.7033 0.4377 0.7091 0.043 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 O1 1.432(3) . ?
S1 O2 1.425(3) . ?
S1 N1 1.666(3) . ?
S1 C20 1.769(4) . ?
S2 O3 1.571(3) . ?
S2 O4 1.411(3) . ?
S2 O5 1.406(3) . ?
S2 C11 1.839(5) . ?
F1 C11 1.317(6) . ?
F2 C11 1.313(6) . ?
F3 C11 1.335(5) . ?
O3 C10 1.431(5) . ?
N1 C17 1.454(5) . ?
N1 C19 1.500(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.405(7) . ?
C1 C3 1.372(6) . ?
C2 H2 0.9500 . ?
C2 C4 1.368(7) . ?
C3 H3 0.9500 . ?
C3 C6 1.414(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.411(6) . ?
C5 C6 1.425(6) . ?
C5 C8 1.425(6) . ?
C6 C7 1.434(6) . ?
C7 C10 1.364(6) . ?
C7 C15 1.490(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.361(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.413(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(7) . ?
C12 C14 1.392(7) . ?
C13 H13 0.9500 . ?
C13 C16 1.387(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.411(6) . ?
C15 C17 1.392(5) . ?
C16 C17 1.389(6) . ?
C16 C18 1.502(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.535(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C23 1.384(5) . ?
C20 C24 1.392(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.396(7) . ?
C21 C23 1.383(7) . ?
C22 C25 1.502(7) . ?
C22 C26 1.397(7) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C24 C26 1.386(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 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
O1 S1 N1 106.78(17) . . ?
O1 S1 C20 108.36(18) . . ?
O2 S1 O1 120.08(19) . . ?
O2 S1 N1 105.86(18) . . ?
O2 S1 C20 108.24(18) . . ?
N1 S1 C20 106.81(18) . . ?
O3 S2 C11 101.95(18) . . ?
O4 S2 O3 106.83(18) . . ?
O4 S2 C11 105.6(3) . . ?
O5 S2 O3 112.46(18) . . ?
O5 S2 O4 121.6(2) . . ?
O5 S2 C11 106.5(2) . . ?
C10 O3 S2 120.3(2) . . ?
C17 N1 S1 116.5(3) . . ?
C17 N1 C19 104.3(3) . . ?
C19 N1 S1 114.5(3) . . ?
C2 C1 H1 119.6 . . ?
C3 C1 H1 119.6 . . ?
C3 C1 C2 120.7(4) . . ?
C1 C2 H2 120.1 . . ?
C4 C2 C1 119.8(4) . . ?
C4 C2 H2 120.1 . . ?
C1 C3 H3 119.5 . . ?
C1 C3 C6 120.9(4) . . ?
C6 C3 H3 119.5 . . ?
C2 C4 H4 119.5 . . ?
C2 C4 C5 120.9(4) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 119.5(4) . . ?
C4 C5 C8 121.0(4) . . ?
C8 C5 C6 119.5(4) . . ?
C3 C6 C5 118.1(4) . . ?
C3 C6 C7 122.8(4) . . ?
C5 C6 C7 119.1(4) . . ?
C6 C7 C15 121.8(3) . . ?
C10 C7 C6 117.9(4) . . ?
C10 C7 C15 120.3(4) . . ?
C5 C8 H8 119.5 . . ?
C9 C8 C5 120.9(4) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 120.8 . . ?
C8 C9 C10 118.4(4) . . ?
C10 C9 H9 120.8 . . ?
C7 C10 O3 119.1(4) . . ?
C7 C10 C9 124.0(4) . . ?
C9 C10 O3 116.8(3) . . ?
F1 C11 S2 110.5(4) . . ?
F1 C11 F3 108.5(4) . . ?
F2 C11 S2 111.0(4) . . ?
F2 C11 F1 110.5(4) . . ?
F2 C11 F3 108.8(4) . . ?
F3 C11 S2 107.5(3) . . ?
C13 C12 H12 119.2 . . ?
C13 C12 C14 121.6(4) . . ?
C14 C12 H12 119.2 . . ?
C12 C13 H13 120.8 . . ?
C12 C13 C16 118.5(4) . . ?
C16 C13 H13 120.8 . . ?
C12 C14 H14 119.4 . . ?
C12 C14 C15 121.2(4) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C7 120.2(3) . . ?
C17 C15 C7 123.9(3) . . ?
C17 C15 C14 115.7(4) . . ?
C13 C16 C17 119.9(4) . . ?
C13 C16 C18 129.6(4) . . ?
C17 C16 C18 110.5(4) . . ?
C15 C17 N1 126.4(4) . . ?
C16 C17 N1 110.4(3) . . ?
C16 C17 C15 123.1(4) . . ?
C16 C18 H18A 111.4 . . ?
C16 C18 H18B 111.4 . . ?
C16 C18 C19 101.8(3) . . ?
H18A C18 H18B 109.3 . . ?
C19 C18 H18A 111.4 . . ?
C19 C18 H18B 111.4 . . ?
N1 C19 C18 105.9(3) . . ?
N1 C19 H19A 110.5 . . ?
N1 C19 H19B 110.5 . . ?
C18 C19 H19A 110.5 . . ?
C18 C19 H19B 110.5 . . ?
H19A C19 H19B 108.7 . . ?
C23 C20 S1 119.3(3) . . ?
C23 C20 C24 120.9(4) . . ?
C24 C20 S1 119.8(3) . . ?
C22 C21 H21 119.6 . . ?
C23 C21 H21 119.6 . . ?
C23 C21 C22 120.8(4) . . ?
C21 C22 C25 120.6(4) . . ?
C21 C22 C26 118.3(4) . . ?
C26 C22 C25 121.1(4) . . ?
C20 C23 H23 120.1 . . ?
C21 C23 C20 119.8(4) . . ?
C21 C23 H23 120.1 . . ?
C20 C24 H24 120.7 . . ?
C26 C24 C20 118.6(4) . . ?
C26 C24 H24 120.7 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26 119.2 . . ?
C24 C26 C22 121.7(4) . . ?
C24 C26 H26 119.2 . . ?

_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 4.085
_oxdiff_exptl_absorpt_empirical_full_min 0.344
