# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_230917d
_database_code_depnum_ccdc_archive 'CCDC 2295559'
loop_
_audit_author_name
_audit_author_address
A
;nanjing university
China
;
_audit_update_record             
;
2023-09-18 deposited with the CCDC.	2025-06-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H27 F3 N2 O7 S'
_chemical_formula_weight         508.51

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'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_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                   9.6415(8)
_cell_length_b                   10.1608(9)
_cell_length_c                   24.945(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.477(3)
_cell_angle_gamma                90.00
_cell_volume                     2432.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2347
_cell_measurement_theta_min      2.347
_cell_measurement_theta_max      22.433

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1064
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9372
_exptl_absorpt_correction_T_max  0.9746
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11423
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_sigmaI/netI    0.0855
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.17
_diffrn_reflns_theta_max         25.02
_reflns_number_total             4274
_reflns_number_gt                2588
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1015P)²+1.2668P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.019(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4274
_refine_ls_number_parameters     324
_refine_ls_number_restraints     135
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.0751
_refine_ls_wR_factor_ref         0.2200
_refine_ls_wR_factor_gt          0.1967
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 1.06992(11) 0.53350(11) 0.11311(5) 0.0460(4) Uani 1 1 d . . .
F1 F 1.3042(16) 0.6503(15) 0.2395(9) 0.175(4) Uani 0.375(11) 1 d PDU A 1
F2 F 1.187(4) 0.796(3) 0.2770(7) 0.180(4) Uani 0.375(11) 1 d PDU A 1
F3 F 1.277(3) 0.8380(18) 0.2045(9) 0.180(5) Uani 0.375(11) 1 d PDU A 1
F1' F 1.3408(8) 0.7291(16) 0.2276(5) 0.175(4) Uani 0.625(11) 1 d PD A 2
F2' F 1.178(2) 0.7516(16) 0.2795(4) 0.180(4) Uani 0.625(11) 1 d PD A 2
F3' F 1.1793(16) 0.8653(9) 0.2079(5) 0.180(5) Uani 0.625(11) 1 d PD A 2
N1 N 0.9947(3) 0.9015(3) 0.08031(12) 0.0325(8) Uani 1 1 d . . .
N2 N 0.9224(3) 0.5960(3) 0.09017(13) 0.0397(9) Uani 1 1 d . . .
O1 O 0.8892(3) 1.0283(3) 0.13687(12) 0.0501(9) Uani 1 1 d . . .
O2 O 0.7938(4) 0.8388(4) 0.11170(16) 0.0758(12) Uani 1 1 d . . .
O3 O 0.6924(3) 0.5838(3) 0.08736(13) 0.0531(9) Uani 1 1 d . . .
O4 O 0.8153(4) 0.5674(4) 0.16713(14) 0.0748(12) Uani 1 1 d . . .
O5 O 1.1451(3) 0.6432(3) 0.14854(13) 0.0598(10) Uani 1 1 d . . .
O6 O 1.0485(4) 0.4251(3) 0.14546(15) 0.0707(11) Uani 1 1 d . . .
O7 O 1.1495(3) 0.5232(3) 0.06939(13) 0.0573(9) Uani 1 1 d . . .
C1 C 0.8830(5) 0.9182(4) 0.11050(17) 0.0421(11) Uani 1 1 d . . .
C2 C 0.9140(4) 0.6785(4) 0.04145(15) 0.0369(10) Uani 1 1 d . . .
H2A H 0.8190 0.7095 0.0340 0.044 Uiso 1 1 calc R . .
H2B H 0.9356 0.6246 0.0113 0.044 Uiso 1 1 calc R . .
C3 C 1.0089(4) 0.7943(4) 0.04526(15) 0.0338(9) Uani 1 1 d . . .
C4 C 1.1175(4) 0.8162(4) 0.01696(15) 0.0358(10) Uani 1 1 d . . .
C5 C 1.1782(4) 0.9379(4) 0.03370(16) 0.0373(10) Uani 1 1 d . . .
C6 C 1.1021(4) 0.9906(4) 0.07329(16) 0.0348(10) Uani 1 1 d . . .
C7 C 1.1384(4) 1.1079(4) 0.09837(18) 0.0453(11) Uani 1 1 d . . .
H7 H 1.0877 1.1426 0.1249 0.054 Uiso 1 1 calc R . .
C8 C 1.2524(5) 1.1708(5) 0.0824(2) 0.0580(13) Uani 1 1 d . . .
H8 H 1.2795 1.2501 0.0988 0.070 Uiso 1 1 calc R . .
C9 C 1.3285(5) 1.1221(5) 0.0433(2) 0.0597(14) Uani 1 1 d . . .
H9 H 1.4056 1.1684 0.0338 0.072 Uiso 1 1 calc R . .
C10 C 1.2920(5) 1.0057(5) 0.01810(19) 0.0480(12) Uani 1 1 d . . .
H10 H 1.3426 0.9731 -0.0089 0.058 Uiso 1 1 calc R . .
C11 C 1.1680(5) 0.7315(5) -0.02549(17) 0.0517(12) Uani 1 1 d . . .
H11A H 1.1375 0.6427 -0.0208 0.078 Uiso 1 1 calc R . .
H11B H 1.2679 0.7339 -0.0229 0.078 Uiso 1 1 calc R . .
H11C H 1.1312 0.7630 -0.0603 0.078 Uiso 1 1 calc R . .
C12 C 0.8060(5) 0.5819(5) 0.1199(2) 0.0482(12) Uani 1 1 d . . .
C13 C 0.5621(5) 0.5961(6) 0.1122(2) 0.0710(17) Uani 1 1 d U . .
H13 H 0.5829 0.6374 0.1476 0.085 Uiso 1 1 calc R . .
C14 C 0.4729(6) 0.6863(7) 0.0784(3) 0.109(3) Uani 1 1 d U . .
H14A H 0.4574 0.6511 0.0426 0.164 Uiso 1 1 calc R . .
H14B H 0.5177 0.7704 0.0772 0.164 Uiso 1 1 calc R . .
H14C H 0.3852 0.6962 0.0933 0.164 Uiso 1 1 calc R . .
C15 C 0.5052(7) 0.4667(7) 0.1205(4) 0.120(3) Uani 1 1 d U . .
H15A H 0.4826 0.4247 0.0863 0.181 Uiso 1 1 calc R . .
H15B H 0.4224 0.4748 0.1388 0.181 Uiso 1 1 calc R . .
H15C H 0.5727 0.4147 0.1419 0.181 Uiso 1 1 calc R . .
C16 C 0.7888(6) 1.0568(5) 0.1762(2) 0.0574(14) Uani 1 1 d U . .
C17 C 0.8394(8) 1.1894(7) 0.1972(3) 0.114(3) Uani 1 1 d U . .
H17A H 0.7754 1.2239 0.2209 0.170 Uiso 1 1 calc R . .
H17B H 0.8451 1.2487 0.1675 0.170 Uiso 1 1 calc R . .
H17C H 0.9299 1.1801 0.2165 0.170 Uiso 1 1 calc R . .
C18 C 0.6468(7) 1.0691(8) 0.1477(3) 0.110(3) Uani 1 1 d U . .
H18A H 0.6153 0.9842 0.1347 0.165 Uiso 1 1 calc R . .
H18B H 0.6494 1.1284 0.1178 0.165 Uiso 1 1 calc R . .
H18C H 0.5841 1.1025 0.1721 0.165 Uiso 1 1 calc R . .
C19 C 0.7997(10) 0.9546(7) 0.2184(3) 0.123(3) Uani 1 1 d U . .
H19A H 0.7760 0.8705 0.2025 0.185 Uiso 1 1 calc R . .
H19B H 0.7367 0.9747 0.2448 0.185 Uiso 1 1 calc R . .
H19C H 0.8933 0.9519 0.2353 0.185 Uiso 1 1 calc R . .
C20 C 1.1081(7) 0.6596(8) 0.2018(2) 0.103(2) Uani 1 1 d U A .
H20A H 1.0154 0.6970 0.2011 0.124 Uiso 1 1 calc R . .
H20B H 1.1084 0.5752 0.2200 0.124 Uiso 1 1 calc R . .
C21 C 1.2070(9) 0.7451(10) 0.2291(3) 0.133(3) Uani 1 1 d DU . .


_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 O6 1.393(3) . ?
S1 O7 1.396(3) . ?
S1 O5 1.558(3) . ?
S1 N2 1.612(4) . ?
F1 C21 1.351(10) . ?
F2 C21 1.331(10) . ?
F3 C21 1.341(9) . ?
F1' C21 1.304(8) . ?
F2' C21 1.315(8) . ?
F3' C21 1.349(9) . ?
N1 C1 1.383(5) . ?
N1 C6 1.399(5) . ?
N1 C3 1.411(5) . ?
N2 C12 1.411(5) . ?
N2 C2 1.473(5) . ?
O1 C1 1.295(5) . ?
O1 C16 1.471(5) . ?
O2 C1 1.182(5) . ?
O3 C12 1.299(5) . ?
O3 C13 1.458(5) . ?
O4 C12 1.182(5) . ?
O5 C20 1.417(6) . ?
C2 C3 1.488(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.336(5) . ?
C4 C5 1.414(6) . ?
C4 C11 1.482(5) . ?
C5 C10 1.382(6) . ?
C5 C6 1.393(5) . ?
C6 C7 1.375(6) . ?
C7 C8 1.363(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.367(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.370(7) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C13 C15 1.448(8) . ?
C13 C14 1.467(8) . ?
C13 H13 0.9800 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C19 1.475(8) . ?
C16 C18 1.487(9) . ?
C16 C17 1.510(8) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.417(10) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?

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
O6 S1 O7 121.1(2) . . ?
O6 S1 O5 108.9(2) . . ?
O7 S1 O5 103.66(19) . . ?
O6 S1 N2 110.1(2) . . ?
O7 S1 N2 106.49(19) . . ?
O5 S1 N2 105.45(19) . . ?
C1 N1 C6 127.8(3) . . ?
C1 N1 C3 124.0(3) . . ?
C6 N1 C3 107.8(3) . . ?
C12 N2 C2 120.5(3) . . ?
C12 N2 S1 119.5(3) . . ?
C2 N2 S1 119.7(3) . . ?
C1 O1 C16 120.5(3) . . ?
C12 O3 C13 116.4(4) . . ?
C20 O5 S1 118.0(4) . . ?
O2 C1 O1 125.1(4) . . ?
O2 C1 N1 122.4(4) . . ?
O1 C1 N1 112.5(4) . . ?
N2 C2 C3 114.4(3) . . ?
N2 C2 H2A 108.7 . . ?
C3 C2 H2A 108.7 . . ?
N2 C2 H2B 108.7 . . ?
C3 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C4 C3 N1 109.0(3) . . ?
C4 C3 C2 127.3(4) . . ?
N1 C3 C2 123.7(3) . . ?
C3 C4 C5 108.2(3) . . ?
C3 C4 C11 127.4(4) . . ?
C5 C4 C11 124.3(4) . . ?
C10 C5 C6 119.6(4) . . ?
C10 C5 C4 132.0(4) . . ?
C6 C5 C4 108.3(3) . . ?
C7 C6 C5 121.8(4) . . ?
C7 C6 N1 131.6(4) . . ?
C5 C6 N1 106.6(3) . . ?
C8 C7 C6 116.8(4) . . ?
C8 C7 H7 121.6 . . ?
C6 C7 H7 121.6 . . ?
C7 C8 C9 122.8(5) . . ?
C7 C8 H8 118.6 . . ?
C9 C8 H8 118.6 . . ?
C8 C9 C10 120.5(4) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C5 118.5(4) . . ?
C9 C10 H10 120.8 . . ?
C5 C10 H10 120.8 . . ?
C4 C11 H11A 109.5 . . ?
C4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O4 C12 O3 127.1(4) . . ?
O4 C12 N2 123.2(4) . . ?
O3 C12 N2 109.6(4) . . ?
C15 C13 O3 109.6(5) . . ?
C15 C13 C14 116.1(5) . . ?
O3 C13 C14 106.9(4) . . ?
C15 C13 H13 108.0 . . ?
O3 C13 H13 108.0 . . ?
C14 C13 H13 108.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O1 C16 C19 109.3(4) . . ?
O1 C16 C18 109.3(4) . . ?
C19 C16 C18 113.6(6) . . ?
O1 C16 C17 101.3(4) . . ?
C19 C16 C17 112.5(6) . . ?
C18 C16 C17 110.1(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 O5 107.8(6) . . ?
C21 C20 H20A 110.2 . . ?
O5 C20 H20A 110.2 . . ?
C21 C20 H20B 110.2 . . ?
O5 C20 H20B 110.2 . . ?
H20A C20 H20B 108.5 . . ?
F1' C21 F2' 109.8(10) . . ?
F1' C21 F2 108(2) . . ?
F2' C21 F2 20.4(17) . . ?
F1' C21 F3 62.3(11) . . ?
F2' C21 F3 124.5(16) . . ?
F2 C21 F3 104.9(12) . . ?
F1' C21 F3' 105.1(9) . . ?
F2' C21 F3' 106.2(10) . . ?
F2 C21 F3' 87.7(14) . . ?
F3 C21 F3' 43.2(10) . . ?
F1' C21 F1 41.2(8) . . ?
F2' C21 F1 93.5(15) . . ?
F2 C21 F1 105.2(12) . . ?
F3 C21 F1 102.8(11) . . ?
F3' C21 F1 146.0(11) . . ?
F1' C21 C20 122.1(9) . . ?
F2' C21 C20 107.1(11) . . ?
F2 C21 C20 121.6(17) . . ?
F3 C21 C20 123.6(13) . . ?
F3' C21 C20 105.5(9) . . ?
F1 C21 C20 94.5(10) . . ?

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
O6 S1 N2 C12 27.7(4) . . . . ?
O7 S1 N2 C12 160.7(3) . . . . ?
O5 S1 N2 C12 -89.6(4) . . . . ?
O6 S1 N2 C2 -158.5(3) . . . . ?
O7 S1 N2 C2 -25.5(4) . . . . ?
O5 S1 N2 C2 84.2(3) . . . . ?
O6 S1 O5 C20 -37.0(5) . . . . ?
O7 S1 O5 C20 -167.2(4) . . . . ?
N2 S1 O5 C20 81.1(5) . . . . ?
C16 O1 C1 O2 6.7(7) . . . . ?
C16 O1 C1 N1 -172.7(4) . . . . ?
C6 N1 C1 O2 176.2(5) . . . . ?
C3 N1 C1 O2 4.7(7) . . . . ?
C6 N1 C1 O1 -4.4(6) . . . . ?
C3 N1 C1 O1 -175.8(4) . . . . ?
C12 N2 C2 C3 116.7(4) . . . . ?
S1 N2 C2 C3 -57.0(4) . . . . ?
C1 N1 C3 C4 171.7(4) . . . . ?
C6 N1 C3 C4 -1.2(4) . . . . ?
C1 N1 C3 C2 -7.5(6) . . . . ?
C6 N1 C3 C2 179.6(4) . . . . ?
N2 C2 C3 C4 114.2(4) . . . . ?
N2 C2 C3 N1 -66.7(5) . . . . ?
N1 C3 C4 C5 1.0(4) . . . . ?
C2 C3 C4 C5 -179.9(4) . . . . ?
N1 C3 C4 C11 -178.2(4) . . . . ?
C2 C3 C4 C11 1.0(7) . . . . ?
C3 C4 C5 C10 179.3(4) . . . . ?
C11 C4 C5 C10 -1.5(7) . . . . ?
C3 C4 C5 C6 -0.4(5) . . . . ?
C11 C4 C5 C6 178.8(4) . . . . ?
C10 C5 C6 C7 -1.3(6) . . . . ?
C4 C5 C6 C7 178.4(4) . . . . ?
C10 C5 C6 N1 179.9(4) . . . . ?
C4 C5 C6 N1 -0.4(4) . . . . ?
C1 N1 C6 C7 9.7(7) . . . . ?
C3 N1 C6 C7 -177.7(4) . . . . ?
C1 N1 C6 C5 -171.6(4) . . . . ?
C3 N1 C6 C5 1.0(4) . . . . ?
C5 C6 C7 C8 0.4(7) . . . . ?
N1 C6 C7 C8 178.9(4) . . . . ?
C6 C7 C8 C9 0.2(7) . . . . ?
C7 C8 C9 C10 0.1(8) . . . . ?
C8 C9 C10 C5 -1.0(7) . . . . ?
C6 C5 C10 C9 1.6(6) . . . . ?
C4 C5 C10 C9 -178.1(4) . . . . ?
C13 O3 C12 O4 13.4(8) . . . . ?
C13 O3 C12 N2 -168.4(4) . . . . ?
C2 N2 C12 O4 -147.6(5) . . . . ?
S1 N2 C12 O4 26.1(7) . . . . ?
C2 N2 C12 O3 34.2(5) . . . . ?
S1 N2 C12 O3 -152.1(3) . . . . ?
C12 O3 C13 C15 -93.8(6) . . . . ?
C12 O3 C13 C14 139.5(5) . . . . ?
C1 O1 C16 C19 59.2(7) . . . . ?
C1 O1 C16 C18 -65.7(6) . . . . ?
C1 O1 C16 C17 178.1(5) . . . . ?
S1 O5 C20 C21 168.7(5) . . . . ?
O5 C20 C21 F1' -47.7(13) . . . . ?
O5 C20 C21 F2' -175.4(10) . . . . ?
O5 C20 C21 F2 168.8(15) . . . . ?
O5 C20 C21 F3 28.3(17) . . . . ?
O5 C20 C21 F3' 71.8(10) . . . . ?
O5 C20 C21 F1 -80.3(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.065
