# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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. 
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#######################################################################

data_4_sq
_database_code_depnum_ccdc_archive 'CCDC 2396367'
loop_
_audit_author_name
_audit_author_address
'Sheng-Jiao Yan'
;Yunnan University
China
;
_audit_update_record             
;
2024-11-04 deposited with the CCDC.	2025-04-14 downloaded from the CCDC.
;
_audit_creation_date             2024-08-06
_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
_audit_creation_method           
;
FinalCif V89 by Daniel Kratzert, Freiburg 2024,
https://dkratzert.de/finalcif.html
;
_diffrn_source_power             0.07
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C28 H22 F N2 O7 S'
_chemical_formula_moiety         'C28 H20 F N2 O6 S, H2 O'
_chemical_formula_weight         549.53
_exptl_crystal_colour_primary    yellow
_chemical_melting_point          ?
_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, All O(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O1(H1)
2.b Free rotating group:
 O7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C12(H12), C14(H14), C15(H15), C17(H17), C18(H18),
 C22(H22), C23(H23), C24(H24), C25(H25), C27(H27)
2.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C28(H28A,H28B,H28C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_void_probe_radius 1.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        P21/c
_space_group_name_Hall           '-P 2ybc'
_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.
;

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                   14.5461(14)
_cell_length_b                   22.704(2)
_cell_length_c                   8.0550(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.169(3)
_cell_angle_gamma                90
_cell_volume                     2618.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    5202
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      26.68
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.668667
_exptl_absorpt_correction_T_max  0.74543
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1144 before and 0.0677 after correction.
 
For component 2:
 wR2(int) was 0.1832 before and 0.0650 after correction.
 The Ratio of minimum to maximum transmission is 0.90.

Final HKLF 4 output contains 53265 reflections, Rint = 0.1493
 (17882 with I > 3sig(I), Rint = 0.0601)
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.944
_shelx_estimated_absorpt_T_max   0.973
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            5578
_diffrn_reflns_av_unetI/netI     0.0873
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_theta_min         2.290
_diffrn_reflns_theta_max         26.774
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5578
_reflns_number_gt                4022
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0534P)²+25.3613P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5578
_refine_ls_number_parameters     357
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1574
_refine_ls_R_factor_gt           0.1108
_refine_ls_wR_factor_ref         0.2606
_refine_ls_wR_factor_gt          0.2411
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.368
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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 0.68065(10) 0.65835(6) 0.70821(17) 0.0196(3) Uani 1 1 d . . . . .
F1 F 0.1224(3) 0.79004(19) 0.3266(6) 0.0523(12) Uani 1 1 d . . . . .
O1 O 0.3378(3) 0.59134(17) 0.3369(5) 0.0221(9) Uani 1 1 d . . . . .
H1 H 0.310044 0.565262 0.383126 0.033 Uiso 1 1 d R U . . .
O2 O 0.4140(3) 0.73755(19) 0.1146(6) 0.0309(10) Uani 1 1 d . . . . .
O3 O 0.6149(3) 0.68238(18) 0.8033(5) 0.0243(9) Uani 1 1 d . . . . .
O4 O 0.7345(3) 0.60723(17) 0.7715(5) 0.0247(9) Uani 1 1 d . . . . .
O5 O 0.7776(3) 0.5132(2) 0.2827(5) 0.0357(11) Uani 1 1 d . . . . .
O6 O 0.7293(3) 0.4863(2) 0.0139(6) 0.0381(12) Uani 1 1 d . . . . .
N1 N 0.6598(3) 0.6036(2) 0.4126(6) 0.0205(10) Uani 1 1 d . . . . .
N2 N 0.5035(3) 0.6018(2) 0.0217(6) 0.0192(10) Uani 1 1 d . . . . .
C1 C 0.2849(4) 0.6403(2) 0.3388(7) 0.0220(12) Uani 1 1 d . . . . .
C2 C 0.1994(4) 0.6385(3) 0.3966(8) 0.0291(13) Uani 1 1 d . . . . .
H2 H 0.178600 0.602780 0.439185 0.035 Uiso 1 1 calc R U . . .
C3 C 0.1454(5) 0.6890(3) 0.3914(9) 0.0384(17) Uani 1 1 d . . . . .
H3 H 0.087879 0.688188 0.431670 0.046 Uiso 1 1 calc R U . . .
C4 C 0.1755(4) 0.7404(3) 0.3275(8) 0.0332(15) Uani 1 1 d . . . . .
C5 C 0.2589(4) 0.7437(3) 0.2731(8) 0.0275(13) Uani 1 1 d . . . . .
H5 H 0.278561 0.779733 0.230796 0.033 Uiso 1 1 calc R U . . .
C6 C 0.3158(4) 0.6932(2) 0.2801(7) 0.0200(11) Uani 1 1 d . . . . .
C7 C 0.4038(4) 0.6994(2) 0.2161(7) 0.0226(12) Uani 1 1 d . . . . .
C8 C 0.4879(4) 0.6612(2) 0.2824(7) 0.0216(12) Uani 1 1 d . . . . .
C9 C 0.5300(4) 0.6216(2) 0.1857(7) 0.0198(11) Uani 1 1 d . . . . .
C10 C 0.6143(4) 0.5930(2) 0.2547(7) 0.0186(11) Uani 1 1 d . . . . .
C11 C 0.6177(4) 0.6414(2) 0.5022(7) 0.0193(11) Uani 1 1 d . . . . .
C12 C 0.5334(4) 0.6702(2) 0.4467(7) 0.0225(12) Uani 1 1 d . . . . .
H12 H 0.507491 0.695575 0.520092 0.027 Uiso 1 1 calc R U . . .
C13 C 0.7591(4) 0.7133(2) 0.6726(7) 0.0198(11) Uani 1 1 d . . . . .
C14 C 0.8421(4) 0.6979(3) 0.6220(8) 0.0273(13) Uani 1 1 d . . . . .
H14 H 0.857780 0.657644 0.610684 0.033 Uiso 1 1 calc R U . . .
C15 C 0.9016(4) 0.7417(3) 0.5882(8) 0.0317(14) Uani 1 1 d . . . . .
H15 H 0.958503 0.731167 0.553332 0.038 Uiso 1 1 calc R U . . .
C16 C 0.8804(4) 0.8013(3) 0.6040(7) 0.0252(12) Uani 1 1 d . . . . .
C17 C 0.7974(4) 0.8154(3) 0.6555(8) 0.0301(14) Uani 1 1 d . . . . .
H17 H 0.782378 0.855652 0.669330 0.036 Uiso 1 1 calc R U . . .
C18 C 0.7353(4) 0.7721(3) 0.6874(8) 0.0264(13) Uani 1 1 d . . . . .
H18 H 0.677547 0.782501 0.718929 0.032 Uiso 1 1 calc R U . . .
C19 C 0.9443(5) 0.8490(3) 0.5621(9) 0.0356(15) Uani 1 1 d . . . . .
H19A H 0.967053 0.872350 0.663470 0.053 Uiso 1 1 calc R U . . .
H19B H 0.910093 0.874645 0.474490 0.053 Uiso 1 1 calc R U . . .
H19C H 0.997464 0.831196 0.521198 0.053 Uiso 1 1 calc R U . . .
C20 C 0.6400(4) 0.5549(2) 0.1276(7) 0.0191(11) Uani 1 1 d . . . . .
C21 C 0.5705(4) 0.5609(2) -0.0140(7) 0.0204(11) Uani 1 1 d . . . . .
C22 C 0.5537(4) 0.5353(3) -0.1777(7) 0.0219(12) Uani 1 1 d . . . . .
H22 H 0.596080 0.506969 -0.207157 0.026 Uiso 1 1 calc R U . . .
C23 C 0.4781(4) 0.5510(3) -0.2918(7) 0.0276(13) Uani 1 1 d . . . . .
H23 H 0.468309 0.533779 -0.400969 0.033 Uiso 1 1 calc R U . . .
C24 C 0.4131(4) 0.5927(3) -0.2511(7) 0.0266(13) Uani 1 1 d . . . . .
H24 H 0.360313 0.603457 -0.332646 0.032 Uiso 1 1 calc R U . . .
C25 C 0.4265(4) 0.6169(3) -0.0962(7) 0.0263(13) Uani 1 1 d . . . . .
H25 H 0.382745 0.644545 -0.068028 0.032 Uiso 1 1 calc R U . . .
C26 C 0.7213(4) 0.5173(3) 0.1511(7) 0.0258(13) Uani 1 1 d . . . . .
C27 C 0.8094(6) 0.4449(5) 0.0340(10) 0.060(3) Uani 1 1 d . . . . .
H27 H 0.806231 0.404290 0.061254 0.072 Uiso 1 1 calc R U . . .
C28 C 0.8901(7) 0.4738(5) 0.0074(11) 0.073(3) Uani 1 1 d . . . . .
H28A H 0.878677 0.492368 -0.104188 0.110 Uiso 1 1 calc R U . . .
H28B H 0.941212 0.445373 0.013575 0.110 Uiso 1 1 calc R U . . .
H28C H 0.906975 0.504092 0.094176 0.110 Uiso 1 1 calc R U . . .
O7 O 0.2415(3) 0.49935(18) 0.3902(6) 0.0316(10) Uani 1 1 d G . . . .
H7A H 0.249202 0.494475 0.498949 0.047 Uiso 1 1 d G U . . .
H7B H 0.244801 0.463985 0.350159 0.047 Uiso 1 1 d G U . . .


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 O3 1.434(4) . ?
S1 O4 1.442(4) . ?
S1 C11 1.790(6) . ?
S1 C13 1.748(6) . ?
F1 C4 1.365(7) . ?
O1 H1 0.8400 . ?
O1 C1 1.353(7) . ?
O2 C7 1.218(7) . ?
O5 C26 1.224(7) . ?
O6 C26 1.333(7) . ?
O6 C27 1.484(8) . ?
N1 C10 1.348(7) . ?
N1 C11 1.338(7) . ?
N2 C9 1.385(7) . ?
N2 C21 1.412(7) . ?
N2 C25 1.377(7) . ?
C1 C2 1.404(8) . ?
C1 C6 1.393(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(10) . ?
C4 C5 1.362(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.410(8) . ?
C6 C7 1.468(8) . ?
C7 C8 1.518(8) . ?
C8 C9 1.399(8) . ?
C8 C12 1.386(8) . ?
C9 C10 1.412(8) . ?
C10 C20 1.439(7) . ?
C11 C12 1.392(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(8) . ?
C13 C18 1.389(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.399(9) . ?
C16 C17 1.382(9) . ?
C16 C19 1.505(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(9) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.391(8) . ?
C20 C26 1.444(8) . ?
C21 C22 1.422(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.350(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.416(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.346(8) . ?
C25 H25 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.394(14) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O7 H7A 0.8699 . ?
O7 H7B 0.8700 . ?

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
O3 S1 O4 119.3(2) . . ?
O3 S1 C11 107.3(3) . . ?
O3 S1 C13 109.4(3) . . ?
O4 S1 C11 108.2(2) . . ?
O4 S1 C13 107.6(3) . . ?
C13 S1 C11 104.1(3) . . ?
C1 O1 H1 104.8 . . ?
C26 O6 C27 115.2(5) . . ?
C11 N1 C10 115.3(5) . . ?
C9 N2 C21 108.8(4) . . ?
C25 N2 C9 129.2(5) . . ?
C25 N2 C21 122.0(5) . . ?
O1 C1 C2 121.2(5) . . ?
O1 C1 C6 119.1(5) . . ?
C6 C1 C2 119.7(5) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.7(6) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(6) . . ?
C4 C3 H3 120.1 . . ?
F1 C4 C3 118.9(6) . . ?
C5 C4 F1 119.3(6) . . ?
C5 C4 C3 121.7(6) . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.5(6) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 119.5(5) . . ?
C1 C6 C7 123.7(5) . . ?
C5 C6 C7 116.7(5) . . ?
O2 C7 C6 121.5(5) . . ?
O2 C7 C8 117.1(5) . . ?
C6 C7 C8 121.3(5) . . ?
C9 C8 C7 125.2(5) . . ?
C12 C8 C7 118.1(5) . . ?
C12 C8 C9 116.4(5) . . ?
N2 C9 C8 131.7(5) . . ?
N2 C9 C10 107.6(5) . . ?
C8 C9 C10 120.7(5) . . ?
N1 C10 C9 122.5(5) . . ?
N1 C10 C20 129.2(5) . . ?
C9 C10 C20 108.2(5) . . ?
N1 C11 S1 115.5(4) . . ?
N1 C11 C12 126.1(5) . . ?
C12 C11 S1 118.3(4) . . ?
C8 C12 C11 118.9(5) . . ?
C8 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C14 C13 S1 119.7(4) . . ?
C14 C13 C18 120.7(5) . . ?
C18 C13 S1 119.5(4) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.1(6) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.6(6) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C19 121.4(6) . . ?
C17 C16 C15 118.1(6) . . ?
C17 C16 C19 120.5(6) . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C18 121.4(6) . . ?
C18 C17 H17 119.3 . . ?
C13 C18 C17 119.0(6) . . ?
C13 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C10 C20 C26 124.9(5) . . ?
C21 C20 C10 106.4(5) . . ?
C21 C20 C26 128.7(5) . . ?
N2 C21 C22 116.5(5) . . ?
C20 C21 N2 108.9(5) . . ?
C20 C21 C22 134.6(5) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(5) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 121.0(5) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.6(6) . . ?
C25 C24 H24 120.2 . . ?
N2 C25 H25 119.8 . . ?
C24 C25 N2 120.3(6) . . ?
C24 C25 H25 119.8 . . ?
O5 C26 O6 122.3(6) . . ?
O5 C26 C20 124.5(5) . . ?
O6 C26 C20 113.2(5) . . ?
O6 C27 H27 124.7 . . ?
C28 C27 O6 110.5(9) . . ?
C28 C27 H27 124.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H7A O7 H7B 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C11 C12 C8 174.6(4) . . . . ?
S1 C13 C14 C15 177.6(5) . . . . ?
S1 C13 C18 C17 -178.7(5) . . . . ?
F1 C4 C5 C6 177.4(5) . . . . ?
O1 C1 C2 C3 -177.8(6) . . . . ?
O1 C1 C6 C5 176.6(5) . . . . ?
O1 C1 C6 C7 -0.3(8) . . . . ?
O2 C7 C8 C9 -66.0(8) . . . . ?
O2 C7 C8 C12 106.8(6) . . . . ?
O3 S1 C11 N1 -161.3(4) . . . . ?
O3 S1 C11 C12 21.8(5) . . . . ?
O3 S1 C13 C14 163.7(5) . . . . ?
O3 S1 C13 C18 -19.5(5) . . . . ?
O4 S1 C11 N1 -31.5(5) . . . . ?
O4 S1 C11 C12 151.7(4) . . . . ?
O4 S1 C13 C14 32.7(5) . . . . ?
O4 S1 C13 C18 -150.5(5) . . . . ?
N1 C10 C20 C21 -178.6(5) . . . . ?
N1 C10 C20 C26 3.2(9) . . . . ?
N1 C11 C12 C8 -1.8(9) . . . . ?
N2 C9 C10 N1 178.6(5) . . . . ?
N2 C9 C10 C20 0.4(6) . . . . ?
N2 C21 C22 C23 1.3(8) . . . . ?
C1 C2 C3 C4 0.8(10) . . . . ?
C1 C6 C7 O2 153.6(6) . . . . ?
C1 C6 C7 C8 -30.6(8) . . . . ?
C2 C1 C6 C5 -2.6(8) . . . . ?
C2 C1 C6 C7 -179.5(5) . . . . ?
C2 C3 C4 F1 -178.6(6) . . . . ?
C2 C3 C4 C5 -1.9(11) . . . . ?
C3 C4 C5 C6 0.7(10) . . . . ?
C4 C5 C6 C1 1.5(9) . . . . ?
C4 C5 C6 C7 178.7(6) . . . . ?
C5 C6 C7 O2 -23.4(8) . . . . ?
C5 C6 C7 C8 152.4(5) . . . . ?
C6 C1 C2 C3 1.4(9) . . . . ?
C6 C7 C8 C9 118.0(6) . . . . ?
C6 C7 C8 C12 -69.2(7) . . . . ?
C7 C8 C9 N2 -8.4(9) . . . . ?
C7 C8 C9 C10 172.8(5) . . . . ?
C7 C8 C12 C11 -171.4(5) . . . . ?
C8 C9 C10 N1 -2.4(8) . . . . ?
C8 C9 C10 C20 179.5(5) . . . . ?
C9 N2 C21 C20 -0.2(6) . . . . ?
C9 N2 C21 C22 179.3(5) . . . . ?
C9 N2 C25 C24 179.7(6) . . . . ?
C9 C8 C12 C11 2.0(8) . . . . ?
C9 C10 C20 C21 -0.6(6) . . . . ?
C9 C10 C20 C26 -178.8(5) . . . . ?
C10 N1 C11 S1 -177.1(4) . . . . ?
C10 N1 C11 C12 -0.6(8) . . . . ?
C10 C20 C21 N2 0.5(6) . . . . ?
C10 C20 C21 C22 -178.9(6) . . . . ?
C10 C20 C26 O5 0.6(10) . . . . ?
C10 C20 C26 O6 179.8(5) . . . . ?
C11 S1 C13 C14 -81.9(5) . . . . ?
C11 S1 C13 C18 94.9(5) . . . . ?
C11 N1 C10 C9 2.6(8) . . . . ?
C11 N1 C10 C20 -179.6(5) . . . . ?
C12 C8 C9 N2 178.6(6) . . . . ?
C12 C8 C9 C10 -0.1(8) . . . . ?
C13 S1 C11 N1 82.8(5) . . . . ?
C13 S1 C11 C12 -94.0(5) . . . . ?
C13 C14 C15 C16 0.1(10) . . . . ?
C14 C13 C18 C17 -1.9(9) . . . . ?
C14 C15 C16 C17 0.2(9) . . . . ?
C14 C15 C16 C19 -178.2(6) . . . . ?
C15 C16 C17 C18 -1.4(9) . . . . ?
C16 C17 C18 C13 2.2(9) . . . . ?
C18 C13 C14 C15 0.8(9) . . . . ?
C19 C16 C17 C18 177.1(6) . . . . ?
C20 C21 C22 C23 -179.4(6) . . . . ?
C21 N2 C9 C8 -179.0(6) . . . . ?
C21 N2 C9 C10 -0.1(6) . . . . ?
C21 N2 C25 C24 0.0(8) . . . . ?
C21 C20 C26 O5 -177.2(6) . . . . ?
C21 C20 C26 O6 1.9(9) . . . . ?
C21 C22 C23 C24 -0.7(9) . . . . ?
C22 C23 C24 C25 -0.3(9) . . . . ?
C23 C24 C25 N2 0.7(9) . . . . ?
C25 N2 C9 C8 1.2(10) . . . . ?
C25 N2 C9 C10 -179.9(5) . . . . ?
C25 N2 C21 C20 179.6(5) . . . . ?
C25 N2 C21 C22 -0.9(8) . . . . ?
C26 O6 C27 C28 -85.0(8) . . . . ?
C26 C20 C21 N2 178.7(5) . . . . ?
C26 C20 C21 C22 -0.7(11) . . . . ?
C27 O6 C26 O5 1.9(10) . . . . ?
C27 O6 C26 C20 -177.3(6) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 117 39 ' '
2 0.000 0.500 0.500 117 39 ' '

