# Supplementary Information (SI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_mo_zhenggf240424_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2350968'
loop_
_audit_author_name
_audit_author_address
'Guangfan Zheng'
;SNNU
China
;
_audit_update_record             
;
2024-04-25 deposited with the CCDC.	2026-01-08 downloaded from the CCDC.
;
_audit_creation_date             2024-04-25
_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         'C13 H10 F6 O4 S'
_chemical_formula_sum            'C13 H10 F6 O4 S'
_chemical_formula_weight         376.27
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   7.6984(5)
_cell_length_b                   24.816(2)
_cell_length_c                   7.9995(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.995(2)
_cell_angle_gamma                90
_cell_volume                     1494.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8502
_cell_measurement_temperature    172
_cell_measurement_theta_max      25.625
_cell_measurement_theta_min      3.078
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.942
_exptl_absorpt_coefficient_mu    0.301
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.7052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1288 before and 0.0728 after correction.
The Ratio of minimum to maximum transmission is 0.9462.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_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    1.672
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            37779
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.039
_diffrn_reflns_theta_min         3.078
_diffrn_ambient_temperature      172.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2521
_reflns_number_total             2934
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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         0.209
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2934
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.042
_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)+(0.0443P)²+0.5474P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0958
_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 Ternary CH refined with riding coordinates:
 C2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C2AA(H2AA,H2AB)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6)
2.d Idealised Me refined as rotating group:
 C1AA(H1AA,H1AB,H1AC)
;
_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
F2 F 0.81342(17) 0.59604(5) 1.36940(13) 0.0605(3) Uani 1 1 d . . . . .
F3 F 0.76442(16) 0.67976(4) 1.16643(15) 0.0560(3) Uani 1 1 d . . . . .
F5 F 0.69591(19) 0.56350(5) 0.68805(14) 0.0639(3) Uani 1 1 d . . . . .
C13 C 0.7227(2) 0.62497(6) 0.9179(2) 0.0372(4) Uani 1 1 d . . . . .
C14 C 0.7824(2) 0.58730(7) 1.2010(2) 0.0400(4) Uani 1 1 d . . . . .
C16 C 0.7507(3) 0.52923(7) 0.9643(2) 0.0485(4) Uani 1 1 d . . . . .
C20 C 0.7792(2) 0.53535(7) 1.1394(2) 0.0416(4) Uani 1 1 d . . . . .
C21 C 0.7574(2) 0.63119(7) 1.0939(2) 0.0382(4) Uani 1 1 d . . . . .
C22 C 0.7225(2) 0.57263(7) 0.8562(2) 0.0437(4) Uani 1 1 d . . . . .
F0AA F 0.7473(2) 0.47982(5) 0.89687(16) 0.0808(5) Uani 1 1 d . . . . .
S1 S 0.67618(6) 0.68027(2) 0.77129(6) 0.04205(15) Uani 1 1 d . . . . .
O2 O 0.64661(18) 0.72703(5) 0.86605(18) 0.0521(3) Uani 1 1 d . . . . .
O0AA O 0.7015(2) 0.48739(6) 1.36140(18) 0.0591(4) Uani 1 1 d . . . . .
C4 C 0.8787(3) 0.68806(8) 0.7004(2) 0.0465(4) Uani 1 1 d . . . . .
H4A H 0.9181 0.6526 0.6653 0.056 Uiso 1 1 calc R . . . .
H4B H 0.8599 0.7123 0.5999 0.056 Uiso 1 1 calc R . . . .
O6 O 0.9161(3) 0.45309(7) 1.2459(2) 0.0858(6) Uani 1 1 d . . . . .
C0AA C 0.8093(3) 0.48687(7) 1.2549(2) 0.0478(4) Uani 1 1 d . . . . .
C1AA C 0.7227(3) 0.44404(10) 1.4868(3) 0.0678(6) Uani 1 1 d . . . . .
H1AA H 0.7105 0.4092 1.4277 0.102 Uiso 1 1 calc GR . . . .
H1AB H 0.6313 0.4473 1.5552 0.102 Uiso 1 1 calc GR . . . .
H1AC H 0.8405 0.4465 1.5618 0.102 Uiso 1 1 calc GR . . . .
O3 O 0.53894(19) 0.66319(6) 0.63276(19) 0.0660(4) Uani 1 1 d . . . . .
F1AA F 1.17588(17) 0.66363(6) 1.28117(17) 0.0738(4) Uani 1 1 d . . . . .
C3 C 1.1536(2) 0.68402(7) 0.9267(2) 0.0458(4) Uani 1 1 d . . . . .
H3 H 1.1659 0.6472 0.8982 0.055 Uiso 1 1 calc R . . . .
C6 C 1.0181(2) 0.71100(7) 0.8394(2) 0.0435(4) Uani 1 1 d . . . . .
H6 H 1.0083 0.7480 0.8670 0.052 Uiso 1 1 calc R . . . .
C2 C 1.3278(3) 0.67422(8) 1.2263(3) 0.0529(5) Uani 1 1 d . . . . .
H2 H 1.4154 0.6928 1.3181 0.064 Uiso 1 1 calc R . . . .
C2AA C 1.2903(2) 0.70781(8) 1.0690(3) 0.0489(4) Uani 1 1 d . . . . .
H2AA H 1.4021 0.7130 1.0282 0.059 Uiso 1 1 calc R . . . .
H2AB H 1.2489 0.7437 1.0979 0.059 Uiso 1 1 calc R . . . .
F1 F 1.39064(18) 0.62497(5) 1.19247(19) 0.0751(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F2 C14 1.3362(19) . ?
F3 C21 1.3337(19) . ?
F5 C22 1.337(2) . ?
C13 C21 1.386(2) . ?
C13 C22 1.389(2) . ?
C13 S1 1.7923(17) . ?
C14 C20 1.379(2) . ?
C14 C21 1.374(2) . ?
C16 C20 1.381(3) . ?
C16 C22 1.370(3) . ?
C16 F0AA 1.338(2) . ?
C20 C0AA 1.505(2) . ?
S1 O2 1.4298(14) . ?
S1 C4 1.7768(19) . ?
S1 O3 1.4274(14) . ?
O0AA C0AA 1.307(2) . ?
O0AA C1AA 1.457(2) . ?
C4 C6 1.489(3) . ?
O6 C0AA 1.187(2) . ?
F1AA C2 1.358(2) . ?
C3 C6 1.312(3) . ?
C3 C2AA 1.501(3) . ?
C2 C2AA 1.487(3) . ?
C2 F1 1.362(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
C21 C13 C22 116.79(15) . . ?
C21 C13 S1 123.32(13) . . ?
C22 C13 S1 119.88(13) . . ?
F2 C14 C20 119.88(15) . . ?
F2 C14 C21 118.18(15) . . ?
C21 C14 C20 121.93(16) . . ?
C22 C16 C20 121.68(16) . . ?
F0AA C16 C20 119.70(16) . . ?
F0AA C16 C22 118.61(16) . . ?
C14 C20 C16 116.90(16) . . ?
C14 C20 C0AA 122.62(16) . . ?
C16 C20 C0AA 120.46(16) . . ?
F3 C21 C13 121.62(15) . . ?
F3 C21 C14 117.22(15) . . ?
C14 C21 C13 121.14(15) . . ?
F5 C22 C13 120.29(15) . . ?
F5 C22 C16 118.22(16) . . ?
C16 C22 C13 121.50(16) . . ?
O2 S1 C13 107.86(8) . . ?
O2 S1 C4 109.14(9) . . ?
C4 S1 C13 102.88(8) . . ?
O3 S1 C13 107.19(8) . . ?
O3 S1 O2 118.61(9) . . ?
O3 S1 C4 109.96(10) . . ?
C0AA O0AA C1AA 116.47(17) . . ?
C6 C4 S1 110.33(13) . . ?
O0AA C0AA C20 110.78(16) . . ?
O6 C0AA C20 123.16(18) . . ?
O6 C0AA O0AA 126.06(18) . . ?
C6 C3 C2AA 123.86(18) . . ?
C3 C6 C4 124.92(18) . . ?
F1AA C2 C2AA 110.69(16) . . ?
F1AA C2 F1 104.83(16) . . ?
F1 C2 C2AA 110.44(17) . . ?
C2 C2AA C3 113.79(16) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_zhenggf250512_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2456069'
loop_
_audit_author_name
_audit_author_address
'Guangfan Zheng'
;Northeast Normal University
China
;
_audit_update_record             
;
2025-06-03 deposited with the CCDC.	2026-01-08 downloaded from the CCDC.
;
_audit_creation_date             2025-06-03
_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         '2(C21 H18 F6 O4 S)'
_chemical_formula_sum            'C42 H36 F12 O8 S2'
_chemical_formula_weight         960.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   5.6107(4)
_cell_length_b                   10.2669(8)
_cell_length_c                   18.5433(15)
_cell_angle_alpha                87.148(3)
_cell_angle_beta                 87.326(2)
_cell_angle_gamma                88.241(2)
_cell_volume                     1065.26(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.887
_cell_measurement_theta_min      2.224
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.955
_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_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    1.498
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             492
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33827
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.084
_diffrn_reflns_theta_min         1.987
_diffrn_ambient_temperature      293.0
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Advanced Light Source, station 11.3.1'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3545
_reflns_number_total             4201
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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         0.997
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4201
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0698
_refine_ls_restrained_S_all      1.069
_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)+(0.1121P)²+0.7445P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2048
_refine_ls_wR_factor_ref         0.2151
_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 Ternary CH refined with riding coordinates:
 C5(H5), C31(H31)
2.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C18(H18), C19(H19), C25(H25)
2.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C32(H32A,H32B,H32C)
;
_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 0.79729(13) 0.34151(7) 0.34526(4) 0.0546(3) Uani 1 1 d . . . . .
F1 F 0.3561(4) 0.38904(19) 0.44104(10) 0.0722(5) Uani 1 1 d . . . . .
O2 O 0.7604(5) 0.2536(2) 0.40631(13) 0.0709(6) Uani 1 1 d . . . . .
O3 O 1.0350(4) 0.3669(2) 0.32040(15) 0.0733(7) Uani 1 1 d . . . . .
C4 C 0.6477(5) 0.4933(3) 0.36360(17) 0.0535(7) Uani 1 1 d . . . . .
C5 C 0.6320(5) 0.2887(3) 0.27134(16) 0.0532(7) Uani 1 1 d . . . . .
H5 H 0.4640 0.2822 0.2877 0.064 Uiso 1 1 calc R . . . .
F6 F 0.1139(4) 0.6065(3) 0.46014(14) 0.0959(8) Uani 1 1 d . . . . .
F7 F 0.9145(4) 0.6159(2) 0.28712(16) 0.0976(8) Uani 1 1 d . . . . .
O8 O 0.3686(5) 0.9398(2) 0.42111(16) 0.0824(8) Uani 1 1 d . . . . .
C9 C 0.6485(6) 0.3881(3) 0.20978(17) 0.0575(7) Uani 1 1 d . . . . .
H9 H 0.7863 0.3890 0.1799 0.069 Uiso 1 1 calc R . . . .
C10 C 0.6435(6) 0.5840(3) 0.08102(18) 0.0644(8) Uani 1 1 d . . . . .
H10 H 0.7578 0.5170 0.0768 0.077 Uiso 1 1 calc R . . . .
F11 F 0.6647(5) 0.8326(2) 0.30596(18) 0.1119(10) Uani 1 1 d . . . . .
C12 C 0.4785(5) 0.5796(3) 0.13947(17) 0.0573(7) Uani 1 1 d . . . . .
C13 C 0.4411(6) 0.4966(3) 0.40785(16) 0.0575(7) Uani 1 1 d . . . . .
C14 C 0.7206(6) 0.6106(3) 0.3311(2) 0.0666(8) Uani 1 1 d . . . . .
C15 C 0.6422(6) 0.6853(3) 0.02913(18) 0.0657(8) Uani 1 1 d . . . . .
C16 C 0.3128(6) 0.6110(3) 0.41806(19) 0.0649(8) Uani 1 1 d . . . . .
C17 C 0.3049(6) 0.7843(3) 0.0935(2) 0.0656(8) Uani 1 1 d . . . . .
C18 C 0.3092(6) 0.6815(3) 0.14423(19) 0.0635(8) Uani 1 1 d . . . . .
H18 H 0.1964 0.6801 0.1826 0.076 Uiso 1 1 calc R . . . .
C19 C 0.4757(6) 0.4747(3) 0.19605(17) 0.0586(7) Uani 1 1 d . . . . .
H19 H 0.3373 0.4685 0.2255 0.070 Uiso 1 1 calc R . . . .
C20 C 0.5898(7) 0.7240(3) 0.3425(2) 0.0758(10) Uani 1 1 d . . . . .
C21 C 0.3869(6) 0.7261(4) 0.3869(2) 0.0723(10) Uani 1 1 d . . . . .
C22 C 0.7303(6) 0.1506(3) 0.2555(2) 0.0665(8) Uani 1 1 d . . . . .
H22A H 0.8924 0.1569 0.2352 0.080 Uiso 1 1 calc R . . . .
H22B H 0.7360 0.0988 0.3006 0.080 Uiso 1 1 calc R . . . .
O23 O 0.0300(7) 0.8558(4) 0.3976(3) 0.157(2) Uani 1 1 d . . . . .
F24 F 0.3590(6) 0.0887(4) 0.2251(3) 0.182(2) Uani 1 1 d . . . . .
C25 C 0.4713(7) 0.7841(3) 0.03641(19) 0.0677(9) Uani 1 1 d . . . . .
H25 H 0.4685 0.8526 0.0017 0.081 Uiso 1 1 calc R . . . .
C26 C 0.2443(8) 0.8499(4) 0.4000(3) 0.0942(14) Uani 1 1 d . . . . .
F27 F 0.6112(10) 0.1374(4) 0.13924(19) 0.1698(19) Uani 1 1 d . . . . .
C28 C 0.1169(8) 0.8928(4) 0.1005(3) 0.0899(12) Uani 1 1 d . . . . .
H28A H -0.0383 0.8558 0.1064 0.135 Uiso 1 1 calc GR . . . .
H28B H 0.1238 0.9494 0.0577 0.135 Uiso 1 1 calc GR . . . .
H28C H 0.1461 0.9418 0.1418 0.135 Uiso 1 1 calc GR . . . .
C29 C 0.8202(8) 0.6856(5) -0.0341(2) 0.0888(12) Uani 1 1 d . . . . .
H29A H 0.9772 0.6975 -0.0175 0.133 Uiso 1 1 calc GR . . . .
H29B H 0.7803 0.7555 -0.0682 0.133 Uiso 1 1 calc GR . . . .
H29C H 0.8167 0.6039 -0.0571 0.133 Uiso 1 1 calc GR . . . .
C31 C 0.5876(10) 0.0833(4) 0.2053(3) 0.0925(13) Uani 1 1 d . . . . .
H31 H 0.6418 -0.0083 0.2044 0.111 Uiso 1 1 calc R . . . .
C32 C 0.2531(10) 1.0662(4) 0.4335(3) 0.1010(15) Uani 1 1 d . . . . .
H32A H 0.3591 1.1343 0.4172 0.152 Uiso 1 1 calc GR . . . .
H32B H 0.2147 1.0729 0.4842 0.152 Uiso 1 1 calc GR . . . .
H32C H 0.1093 1.0748 0.4073 0.152 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 O2 1.424(2) . ?
S1 O3 1.418(2) . ?
S1 C4 1.787(3) . ?
S1 C5 1.805(3) . ?
F1 C13 1.328(4) . ?
C4 C13 1.389(4) . ?
C4 C14 1.384(4) . ?
C5 C9 1.494(4) . ?
C5 C22 1.543(4) . ?
F6 C16 1.332(4) . ?
F7 C14 1.329(4) . ?
O8 C26 1.262(5) . ?
O8 C32 1.457(4) . ?
C9 C19 1.320(4) . ?
C10 C12 1.392(4) . ?
C10 C15 1.381(5) . ?
F11 C20 1.343(4) . ?
C12 C18 1.395(4) . ?
C12 C19 1.465(4) . ?
C13 C16 1.374(5) . ?
C14 C20 1.377(5) . ?
C15 C25 1.381(5) . ?
C15 C29 1.505(5) . ?
C16 C21 1.358(5) . ?
C17 C18 1.379(5) . ?
C17 C25 1.378(5) . ?
C17 C28 1.516(5) . ?
C20 C21 1.374(6) . ?
C21 C26 1.505(5) . ?
C22 C31 1.467(6) . ?
O23 C26 1.205(5) . ?
F24 C31 1.318(6) . ?
F27 C31 1.322(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 C4 108.55(15) . . ?
O2 S1 C5 109.23(15) . . ?
O3 S1 O2 118.45(15) . . ?
O3 S1 C4 108.51(15) . . ?
O3 S1 C5 109.31(15) . . ?
C4 S1 C5 101.44(13) . . ?
C13 C4 S1 120.6(2) . . ?
C14 C4 S1 122.3(2) . . ?
C14 C4 C13 117.0(3) . . ?
C9 C5 S1 109.5(2) . . ?
C9 C5 C22 116.0(3) . . ?
C22 C5 S1 106.2(2) . . ?
C26 O8 C32 118.5(3) . . ?
C19 C9 C5 122.8(3) . . ?
C15 C10 C12 121.8(3) . . ?
C10 C12 C18 117.7(3) . . ?
C10 C12 C19 123.5(3) . . ?
C18 C12 C19 118.8(3) . . ?
F1 C13 C4 121.5(3) . . ?
F1 C13 C16 117.0(3) . . ?
C16 C13 C4 121.5(3) . . ?
F7 C14 C4 121.0(3) . . ?
F7 C14 C20 118.6(3) . . ?
C20 C14 C4 120.4(3) . . ?
C10 C15 C25 118.2(3) . . ?
C10 C15 C29 120.4(3) . . ?
C25 C15 C29 121.4(3) . . ?
F6 C16 C13 118.2(3) . . ?
F6 C16 C21 120.5(3) . . ?
C21 C16 C13 121.2(3) . . ?
C18 C17 C28 120.0(4) . . ?
C25 C17 C18 118.4(3) . . ?
C25 C17 C28 121.6(3) . . ?
C17 C18 C12 121.7(3) . . ?
C9 C19 C12 127.0(3) . . ?
F11 C20 C14 116.9(4) . . ?
F11 C20 C21 121.1(3) . . ?
C21 C20 C14 121.9(3) . . ?
C16 C21 C20 117.8(3) . . ?
C16 C21 C26 120.0(4) . . ?
C20 C21 C26 122.2(4) . . ?
C31 C22 C5 113.4(3) . . ?
C17 C25 C15 122.1(3) . . ?
O8 C26 C21 113.1(3) . . ?
O23 C26 O8 124.3(4) . . ?
O23 C26 C21 122.2(4) . . ?
F24 C31 C22 111.2(4) . . ?
F24 C31 F27 107.7(5) . . ?
F27 C31 C22 110.8(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
