# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# 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_p21c
_database_code_depnum_ccdc_archive 'CCDC 2290017'
loop_
_audit_author_name
_audit_author_address
'Me stiboviologen'
;University
China
;
_audit_update_record             
;
2023-08-22 deposited with the CCDC.	2023-12-29 downloaded from the CCDC.
;
_audit_creation_date             2023-01-10
_audit_creation_method           
;
Olex2 1.5 
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498) 
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C18 H17 N2 Sb, C F3 O3 S, 0.507(O3 S), 0.493(C F3), 0.5[CF3SO3]'
_chemical_formula_sum            'C19.99 H17 F5.98 N2 O6.02 S2.01 Sb'
_chemical_formula_weight         681.31
_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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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                   6.656(2)
_cell_length_b                   33.470(10)
_cell_length_c                   12.331(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.728(4)
_cell_angle_gamma                90
_cell_volume                     2689.8(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8167
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.787
_shelx_estimated_absorpt_T_min   0.752
_exptl_absorpt_coefficient_mu    1.260
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction. 
wR2(int) was 0.0615 before and 0.0421 after correction. 
The Ratio of minimum to maximum transmission is 0.8431. 
The λ/2 correction factor is 0.0015. 
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30867
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.680
_diffrn_reflns_theta_min         2.080
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4998
_reflns_number_total             6245
_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. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.672
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         6245
_refine_ls_number_restraints     354
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0574
_refine_ls_restrained_S_all      1.121
_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)+(0.0603P)²+8.5547P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1525
_refine_special_details          ?
_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. Shared sites 
{S2, C2A} 
{O1, F1A} 
{O2, F2A} 
{O3, F3A} 
3. Rigid bond restraints 
 All non-hydrogen atoms 
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 
4. Uiso/Uaniso restraints and constraints 
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma 
for terminal atoms of 0.02 within 2A 
5. Others 
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(C2A)=1-FVAR(1) 
 Sof(S2)=Sof(O1)=Sof(O2)=Sof(O3)=FVAR(1) 
6.a Aromatic/amide H refined with riding coordinates: 
 C3(H3), C6(H6), C8(H8), C9(H9), C10(H10), C14(H14), C15(H15), C16(H16), 
 C17(H17), C18(H18), C21(H21) 
6.b Idealised Me refined as rotating group: 
 C1(H1A,H1B,H1C), C12(H12A,H12B,H12C) 
;
_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
Sb1 Sb 0.80293(5) 0.37027(2) 0.65935(3) 0.04498(13) Uani 1 1 d . U . . .
N1 N 0.4718(7) 0.27709(14) 0.8120(4) 0.0488(10) Uani 1 1 d . U . . .
N2 N 0.5115(8) 0.48282(13) 0.7402(4) 0.0537(11) Uani 1 1 d . U . . .
C1 C 0.5383(11) 0.52637(18) 0.7282(7) 0.076(2) Uani 1 1 d . U . . .
H1A H 0.605793 0.537421 0.797918 0.115 Uiso 1 1 calc R U . . .
H1B H 0.406410 0.538744 0.705016 0.115 Uiso 1 1 calc R U . . .
H1C H 0.620015 0.531208 0.673696 0.115 Uiso 1 1 calc R U . . .
C3 C 0.3430(9) 0.42971(17) 0.8088(5) 0.0529(12) Uani 1 1 d . U . . .
H3 H 0.243002 0.420894 0.846026 0.063 Uiso 1 1 calc R U . . .
C4 C 0.4701(8) 0.40227(15) 0.7700(4) 0.0411(10) Uani 1 1 d . U . . .
C5 C 0.6177(8) 0.41658(14) 0.7137(4) 0.0397(10) Uani 1 1 d . U . . .
C6 C 0.6359(8) 0.45693(15) 0.7004(5) 0.0480(11) Uani 1 1 d . U . . .
H6 H 0.734580 0.466712 0.663710 0.058 Uiso 1 1 calc R U . . .
C7 C 0.4631(8) 0.35871(15) 0.7858(4) 0.0393(10) Uani 1 1 d . U . . .
C8 C 0.3326(9) 0.33952(17) 0.8444(5) 0.0512(12) Uani 1 1 d . U . . .
H8 H 0.241370 0.354265 0.876345 0.061 Uiso 1 1 calc R U . . .
C9 C 0.3400(9) 0.29867(19) 0.8546(5) 0.0577(13) Uani 1 1 d . U . . .
H9 H 0.250483 0.285880 0.892113 0.069 Uiso 1 1 calc R U . . .
C10 C 0.6013(8) 0.29462(15) 0.7546(4) 0.0449(11) Uani 1 1 d . U . . .
H10 H 0.692610 0.278969 0.725189 0.054 Uiso 1 1 calc R U . . .
C11 C 0.5990(8) 0.33574(14) 0.7392(4) 0.0401(10) Uani 1 1 d . U . . .
C12 C 0.4763(11) 0.23320(18) 0.8248(6) 0.0678(17) Uani 1 1 d . U . . .
H12A H 0.479990 0.226478 0.900832 0.102 Uiso 1 1 calc R U . . .
H12B H 0.596075 0.222715 0.802693 0.102 Uiso 1 1 calc R U . . .
H12C H 0.355630 0.221893 0.779079 0.102 Uiso 1 1 calc R U . . .
C13 C 0.6270(10) 0.36831(15) 0.4945(5) 0.0501(11) Uani 1 1 d . U . . .
C14 C 0.4145(11) 0.3734(2) 0.4677(6) 0.0706(16) Uani 1 1 d . U . . .
H14 H 0.340821 0.376622 0.523594 0.085 Uiso 1 1 calc R U . . .
C15 C 0.3111(14) 0.3735(3) 0.3552(7) 0.088(2) Uani 1 1 d . U . . .
H15 H 0.169866 0.377393 0.336728 0.105 Uiso 1 1 calc R U . . .
C16 C 0.4206(16) 0.3679(2) 0.2749(6) 0.0842(19) Uani 1 1 d . U . . .
H16 H 0.352690 0.366585 0.201190 0.101 Uiso 1 1 calc R U . . .
C17 C 0.6245(16) 0.3644(2) 0.3003(7) 0.0854(19) Uani 1 1 d . U . . .
H17 H 0.696926 0.362406 0.243458 0.102 Uiso 1 1 calc R U . . .
C18 C 0.7310(13) 0.3636(2) 0.4093(6) 0.0687(16) Uani 1 1 d . U . . .
H18 H 0.872456 0.359854 0.425030 0.082 Uiso 1 1 calc R U . . .
C21 C 0.3672(10) 0.47001(18) 0.7915(5) 0.0594(14) Uani 1 1 d . U . . .
H21 H 0.281269 0.488331 0.816036 0.071 Uiso 1 1 calc R U . . .
S1 S 0.0246(3) 0.26019(5) 0.54541(13) 0.0621(4) Uani 1 1 d . U . . .
F1 F -0.0230(10) 0.20694(19) 0.6919(5) 0.1245(19) Uani 1 1 d . U . . .
F2 F -0.2688(10) 0.2103(2) 0.5591(6) 0.154(3) Uani 1 1 d . U . . .
F3 F 0.0110(16) 0.1831(2) 0.5393(8) 0.193(3) Uani 1 1 d . U . . .
O4 O -0.0759(13) 0.28752(19) 0.6012(6) 0.132(3) Uani 1 1 d . U . . .
O5 O 0.2411(9) 0.2558(2) 0.5777(5) 0.106(2) Uani 1 1 d . U . . .
O6 O -0.0344(9) 0.2598(2) 0.4276(4) 0.0974(18) Uani 1 1 d . U . . .
C20 C -0.0697(15) 0.2132(3) 0.5851(7) 0.0843(18) Uani 1 1 d . U . . .
S2 S 0.0459(4) 0.47658(8) 0.4881(2) 0.0572(12) Uani 0.512(9) 1 d . U P A 1
O1 O -0.0058(10) 0.44787(17) 0.5491(5) 0.109(4) Uani 0.512(9) 1 d . U P A 1
O2 O 0.2662(8) 0.48001(17) 0.5053(4) 0.091(4) Uani 0.512(9) 1 d . U P A 1
O3 O -0.0169(9) 0.46911(17) 0.3727(4) 0.093(4) Uani 0.512(9) 1 d . U P A 1
F1A F -0.0058(10) 0.44787(17) 0.5491(5) 0.108(4) Uani 0.488(9) 1 d . U P A 2
F2A F 0.2662(8) 0.48001(17) 0.5053(4) 0.094(4) Uani 0.488(9) 1 d . U P A 2
F3A F -0.0169(9) 0.46911(17) 0.3727(4) 0.104(4) Uani 0.488(9) 1 d . U P A 2
C2A C 0.0459(4) 0.47658(8) 0.4881(2) 0.091(3) Uani 0.488(9) 1 d . U P A 2


_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
Sb1 C5 2.170(5) . ?
Sb1 C11 2.166(5) . ?
Sb1 C13 2.131(6) . ?
N1 C9 1.324(8) . ?
N1 C10 1.355(7) . ?
N1 C12 1.477(7) . ?
N2 C1 1.480(8) . ?
N2 C6 1.357(7) . ?
N2 C21 1.324(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C3 H3 0.9300 . ?
C3 C4 1.397(7) . ?
C3 C21 1.380(8) . ?
C4 C5 1.398(7) . ?
C4 C7 1.473(7) . ?
C5 C6 1.369(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.395(7) . ?
C7 C11 1.396(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.373(8) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.389(7) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.396(9) . ?
C13 C18 1.379(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.417(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.357(12) . ?
C16 H16 0.9300 . ?
C16 C17 1.335(13) . ?
C17 H17 0.9300 . ?
C17 C18 1.387(11) . ?
C18 H18 0.9300 . ?
C21 H21 0.9300 . ?
S1 O4 1.395(6) . ?
S1 O5 1.422(6) . ?
S1 O6 1.425(5) . ?
S1 C20 1.799(9) . ?
F1 C20 1.307(9) . ?
F2 C20 1.302(10) . ?
F3 C20 1.320(10) . ?
S2 S2 1.729(5) 3_566 ?
S2 O1 1.309(6) . ?
S2 O2 1.443(6) . ?
S2 O3 1.422(6) . ?
F1A C2A 1.309(6) . ?
F2A C2A 1.443(5) . ?
F3A C2A 1.422(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
C11 Sb1 C5 78.03(19) . . ?
C13 Sb1 C5 94.6(2) . . ?
C13 Sb1 C11 98.3(2) . . ?
C9 N1 C10 120.9(5) . . ?
C9 N1 C12 120.1(5) . . ?
C10 N1 C12 119.0(5) . . ?
C6 N2 C1 119.9(6) . . ?
C21 N2 C1 118.7(5) . . ?
C21 N2 C6 121.4(5) . . ?
N2 C1 H1A 109.5 . . ?
N2 C1 H1B 109.5 . . ?
N2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C3 H3 120.3 . . ?
C21 C3 H3 120.3 . . ?
C21 C3 C4 119.5(5) . . ?
C3 C4 C5 118.7(5) . . ?
C3 C4 C7 124.6(5) . . ?
C5 C4 C7 116.7(4) . . ?
C4 C5 Sb1 114.2(3) . . ?
C6 C5 Sb1 126.7(4) . . ?
C6 C5 C4 119.1(5) . . ?
N2 C6 C5 120.8(5) . . ?
N2 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C8 C7 C4 124.3(5) . . ?
C8 C7 C11 118.9(5) . . ?
C11 C7 C4 116.8(4) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.4(5) . . ?
C9 C8 H8 120.3 . . ?
N1 C9 C8 121.4(5) . . ?
N1 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
N1 C10 H10 119.7 . . ?
N1 C10 C11 120.7(5) . . ?
C11 C10 H10 119.7 . . ?
C7 C11 Sb1 114.3(3) . . ?
C10 C11 Sb1 126.9(4) . . ?
C10 C11 C7 118.7(5) . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 Sb1 123.8(4) . . ?
C18 C13 Sb1 117.8(5) . . ?
C18 C13 C14 118.4(6) . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 119.9(7) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.2(8) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.8(8) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.6(8) . . ?
C18 C17 H17 119.2 . . ?
C13 C18 C17 119.9(8) . . ?
C13 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
N2 C21 C3 120.6(5) . . ?
N2 C21 H21 119.7 . . ?
C3 C21 H21 119.7 . . ?
O4 S1 O5 119.4(5) . . ?
O4 S1 O6 116.6(5) . . ?
O4 S1 C20 102.2(4) . . ?
O5 S1 O6 109.8(3) . . ?
O5 S1 C20 102.9(4) . . ?
O6 S1 C20 103.3(4) . . ?
F1 C20 S1 112.9(6) . . ?
F1 C20 F3 106.0(8) . . ?
F2 C20 S1 113.1(7) . . ?
F2 C20 F1 104.9(7) . . ?
F2 C20 F3 108.7(9) . . ?
F3 C20 S1 110.8(6) . . ?
O1 S2 S2 115.2(4) . 3_566 ?
O1 S2 O2 110.6(4) . . ?
O1 S2 O3 112.8(4) . . ?
O2 S2 S2 106.7(3) . 3_566 ?
O3 S2 S2 106.7(3) . 3_566 ?
O3 S2 O2 104.1(4) . . ?
F1A C2A F2A 110.6(4) . . ?
F1A C2A F3A 112.8(4) . . ?
F3A C2A F2A 104.1(4) . . ?

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
Sb1 C5 C6 N2 -178.9(4) . . . . ?
Sb1 C13 C14 C15 177.0(6) . . . . ?
Sb1 C13 C18 C17 -176.4(5) . . . . ?
N1 C10 C11 Sb1 176.1(4) . . . . ?
N1 C10 C11 C7 1.1(8) . . . . ?
C1 N2 C6 C5 178.0(6) . . . . ?
C1 N2 C21 C3 -177.1(6) . . . . ?
C3 C4 C5 Sb1 179.8(4) . . . . ?
C3 C4 C5 C6 1.3(8) . . . . ?
C3 C4 C7 C8 -2.0(8) . . . . ?
C3 C4 C7 C11 178.7(5) . . . . ?
C4 C3 C21 N2 -1.1(9) . . . . ?
C4 C5 C6 N2 -0.6(8) . . . . ?
C4 C7 C8 C9 -179.6(5) . . . . ?
C4 C7 C11 Sb1 2.8(6) . . . . ?
C4 C7 C11 C10 178.3(5) . . . . ?
C5 C4 C7 C8 176.8(5) . . . . ?
C5 C4 C7 C11 -2.5(7) . . . . ?
C6 N2 C21 C3 1.9(9) . . . . ?
C7 C4 C5 Sb1 0.9(6) . . . . ?
C7 C4 C5 C6 -177.6(5) . . . . ?
C7 C8 C9 N1 1.6(9) . . . . ?
C8 C7 C11 Sb1 -176.6(4) . . . . ?
C8 C7 C11 C10 -1.0(8) . . . . ?
C9 N1 C10 C11 0.1(8) . . . . ?
C10 N1 C9 C8 -1.5(9) . . . . ?
C11 C7 C8 C9 -0.3(8) . . . . ?
C12 N1 C9 C8 179.8(6) . . . . ?
C12 N1 C10 C11 178.9(5) . . . . ?
C13 C14 C15 C16 1.3(12) . . . . ?
C14 C13 C18 C17 0.8(9) . . . . ?
C14 C15 C16 C17 -3.4(13) . . . . ?
C15 C16 C17 C18 4.3(13) . . . . ?
C16 C17 C18 C13 -2.9(11) . . . . ?
C18 C13 C14 C15 0.0(10) . . . . ?
C21 N2 C6 C5 -1.0(9) . . . . ?
C21 C3 C4 C5 -0.5(8) . . . . ?
C21 C3 C4 C7 178.3(5) . . . . ?
O4 S1 C20 F1 -61.1(8) . . . . ?
O4 S1 C20 F2 57.8(8) . . . . ?
O4 S1 C20 F3 -179.9(8) . . . . ?
O5 S1 C20 F1 63.2(7) . . . . ?
O5 S1 C20 F2 -177.9(7) . . . . ?
O5 S1 C20 F3 -55.5(8) . . . . ?
O6 S1 C20 F1 177.4(6) . . . . ?
O6 S1 C20 F2 -63.6(7) . . . . ?
O6 S1 C20 F3 58.7(8) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 172 electrons were 
found in a volume of 542Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.5[CF3SO3] per Asymmetric Unit 
which account for 146 electrons 
per unit cell. 
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.540 0.000 0.500 271.4 86.2 '1 CF3SO3'
2 0.166 0.500 0.000 271.4 86.2 '1 CF3SO3'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_a
_database_code_depnum_ccdc_archive 'CCDC 2290021'
loop_
_audit_author_name
_audit_author_address
'Th stiboviologen'
;University
China
;
_audit_update_record             
;
2023-08-22 deposited with the CCDC.	2023-12-29 downloaded from the CCDC.
;
_audit_creation_date             2023-03-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H17 N2 S2 Sb, 2(C F3 O3 S)'
_chemical_formula_sum            'C26 H17 F6 N2 O6 S4 Sb'
_chemical_formula_weight         817.40
_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 0.0137 0.0067 '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 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb 0.1003 4.6759 '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                   12.4610(8)
_cell_length_b                   28.8323(18)
_cell_length_c                   8.3949(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.231(3)
_cell_angle_gamma                90
_cell_volume                     3011.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      60.08
_cell_measurement_theta_min      4.08
_shelx_estimated_absorpt_T_max   0.534
_shelx_estimated_absorpt_T_min   0.456
_exptl_absorpt_coefficient_mu    7.163
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.4869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1309 before and 0.0683 after correction.
The Ratio of minimum to maximum transmission is 0.6476.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            22991
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.271
_diffrn_reflns_theta_min         3.090
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON II'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   MetalJet
_diffrn_source_current           2.86
_diffrn_source_power             0.19937059999999998
_diffrn_source_type              'Liquid Metal source'
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5708
_reflns_number_total             6514
_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 (Bruker, 2019)'
_computing_data_collection       'APEX4 V2022.10-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.217
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.102
_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     561
_refine_ls_number_reflns         6514
_refine_ls_number_restraints     543
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0435
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0573P)²+6.5663P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1186
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C1A-C3A
 2.3 with sigma of 0.01
 N1-C4A \\sim N1-C4
 with sigma of 0.02
3. Restrained planarity
 C15, S2A, C16A, C17A, C18A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C15 \\sim S2 \\sim C16 \\sim C17 \\sim C18 \\sim S2A \\sim C16A \\sim C17A
\\sim C18A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
S1 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim S1A \\sim C1A \\sim C2A \\sim C3A
\\sim C4A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
S3 \\sim F1 \\sim F2 \\sim F3 \\sim O1 \\sim O2 \\sim O3 \\sim C25 \\sim S3A
\\sim F1A \\sim F2A \\sim F3A \\sim O1A \\sim O2A \\sim O3A \\sim C25A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
5. Same fragment restrains
{S1A, C1A, C2A, C3A, C4A} sigma for 1-2: 0.02, 1-3: 0.02
as in
{S1, C1, C2, C3, C4}
{S2A, C16A, C17A, C18A} sigma for 1-2: 0.02, 1-3: 0.02
as in
{S2, C16, C17, C18}
{S3A, F1A, F2A, F3A, O1A, O2A, O3A, C25A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{S3, F1, F2, F3, O1, O2, O3, C25}
6. Others
 Sof(S2A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=1-FVAR(1)
 Sof(S2)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=FVAR(1)
 Sof(S1A)=Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=1-
 FVAR(2)
 Sof(S1)=Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=FVAR(2)
 Sof(S3A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(C25A)=1-
 FVAR(3)
 Sof(S3)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(O1)=Sof(O2)=Sof(O3)=Sof(C25)=FVAR(3)
 Fixed Z: C4A(0.76454)
7.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C9(H9), C11(H11), C12(H12), C14(H14), C20(H20), C21(H21),
 C22(H22), C23(H23), C24(H24), C1(H1), C2(H2), C3(H3), C16(H16), C17(H17),
 C18(H18), C1A(H1A), C2A(H2A), C3A(H3A), C16A(H16A), C17A(H17A), C18A(H18A)
;
_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
Sb1 Sb 0.84057(2) 0.55768(2) 0.53068(3) 0.02998(10) Uani 1 1 d . . . . .
N1 N 0.8613(3) 0.70286(12) 0.7153(4) 0.0358(7) Uani 1 1 d D . . . .
N2 N 0.5006(2) 0.54889(12) 0.3398(4) 0.0326(7) Uani 1 1 d . . . . .
C5 C 0.7565(4) 0.71569(16) 0.7061(5) 0.0438(10) Uani 1 1 d . . . . .
H5 H 0.736730 0.745105 0.746170 0.053 Uiso 1 1 calc R U . . .
C6 C 0.6795(4) 0.68723(16) 0.6407(6) 0.0445(10) Uani 1 1 d . . . . .
H6 H 0.606632 0.697084 0.631517 0.053 Uiso 1 1 calc R U . . .
C7 C 0.7077(3) 0.64368(14) 0.5874(4) 0.0325(8) Uani 1 1 d . . . . .
C8 C 0.8163(3) 0.62924(13) 0.6007(4) 0.0300(7) Uani 1 1 d . . . . .
C9 C 0.8908(3) 0.66011(14) 0.6620(4) 0.0326(8) Uani 1 1 d . . . . .
H9 H 0.964628 0.651739 0.667735 0.039 Uiso 1 1 calc R U . . .
C10 C 0.6303(3) 0.61059(14) 0.5115(4) 0.0316(8) Uani 1 1 d . . . . .
C11 C 0.5221(3) 0.61989(15) 0.4813(5) 0.0359(8) Uani 1 1 d . . . . .
H11 H 0.491984 0.647689 0.520081 0.043 Uiso 1 1 calc R U . . .
C12 C 0.4588(3) 0.58919(14) 0.3961(5) 0.0370(9) Uani 1 1 d . . . . .
H12 H 0.384656 0.595833 0.375516 0.044 Uiso 1 1 calc R U . . .
C13 C 0.6719(3) 0.56813(14) 0.4618(4) 0.0296(7) Uani 1 1 d . . . . .
C14 C 0.6056(3) 0.53830(14) 0.3763(5) 0.0334(8) Uani 1 1 d . . . . .
H14 H 0.633480 0.509570 0.341619 0.040 Uiso 1 1 calc R U . . .
C15 C 0.4346(3) 0.51898(15) 0.2414(5) 0.0380(8) Uani 1 1 d . U . . .
C19 C 0.8910(3) 0.57133(14) 0.2958(4) 0.0301(7) Uani 1 1 d . . . . .
C20 C 0.9786(4) 0.54829(19) 0.2438(5) 0.0494(11) Uani 1 1 d . . . . .
H20 H 1.016622 0.526944 0.312199 0.059 Uiso 1 1 calc R U . . .
C21 C 1.0118(4) 0.5562(2) 0.0906(6) 0.0602(15) Uani 1 1 d . . . . .
H21 H 1.072935 0.540232 0.055669 0.072 Uiso 1 1 calc R U . . .
C22 C 0.9584(4) 0.58645(18) -0.0102(5) 0.0476(11) Uani 1 1 d . . . . .
H22 H 0.982351 0.591670 -0.114168 0.057 Uiso 1 1 calc R U . . .
C23 C 0.8683(4) 0.60963(17) 0.0402(5) 0.0425(10) Uani 1 1 d . . . . .
H23 H 0.829579 0.630342 -0.029760 0.051 Uiso 1 1 calc R U . . .
C24 C 0.8357(3) 0.60223(15) 0.1932(5) 0.0366(8) Uani 1 1 d . . . . .
H24 H 0.775016 0.618388 0.228609 0.044 Uiso 1 1 calc R U . . .
C4 C 0.9421(7) 0.7334(3) 0.7837(7) 0.0422(12) Uani 0.757(6) 1 d D U P A 1
S1A S 1.0522(10) 0.7209(4) 0.8802(18) 0.0589(18) Uani 0.243(6) 1 d D U P A 2
C1A C 1.0938(18) 0.7783(6) 0.879(4) 0.062(3) Uani 0.243(6) 1 d D U P A 2
H1A H 1.162637 0.788201 0.920523 0.075 Uiso 0.243(6) 1 calc R U P A 2
C2A C 1.020(2) 0.8068(6) 0.816(4) 0.063(3) Uani 0.243(6) 1 d D U P A 2
H2A H 1.029841 0.839165 0.801104 0.075 Uiso 0.243(6) 1 calc R U P A 2
C3A C 0.9200(19) 0.7810(9) 0.771(5) 0.059(3) Uani 0.243(6) 1 d D U P A 2
H3A H 0.851196 0.794616 0.750841 0.071 Uiso 0.243(6) 1 calc R U P A 2
C4A C 0.9413(19) 0.7359(9) 0.764540 0.053(3) Uani 0.243(6) 1 d D U P A 2
S2A S 0.3292(8) 0.5430(4) 0.1308(11) 0.056(2) Uani 0.191(5) 1 d D U P B 2
C16A C 0.4472(19) 0.4729(9) 0.205(4) 0.044(3) Uani 0.191(5) 1 d D U P B 2
H16A H 0.501175 0.453055 0.251652 0.052 Uiso 0.191(5) 1 calc R U P B 2
C17A C 0.364(4) 0.4591(9) 0.084(6) 0.051(3) Uani 0.191(5) 1 d D U P B 2
H17A H 0.355377 0.428293 0.045383 0.061 Uiso 0.191(5) 1 calc R U P B 2
C18A C 0.302(2) 0.4952(9) 0.032(3) 0.054(3) Uani 0.191(5) 1 d D U P B 2
H18A H 0.247628 0.492968 -0.051886 0.065 Uiso 0.191(5) 1 calc R U P B 2
S4 S 0.17698(8) 0.58149(4) 0.58737(13) 0.0405(2) Uani 1 1 d . . . . .
F4 F 0.3493(2) 0.61401(13) 0.7387(5) 0.0768(10) Uani 1 1 d . . . . .
F5 F 0.2184(4) 0.66122(14) 0.7166(7) 0.1164(18) Uani 1 1 d . . . . .
F6 F 0.2168(3) 0.6066(2) 0.8813(4) 0.1154(18) Uani 1 1 d . . . . .
O4 O 0.2095(3) 0.60254(17) 0.4414(4) 0.0711(11) Uani 1 1 d . . . . .
O5 O 0.2197(3) 0.53662(14) 0.6164(6) 0.0791(13) Uani 1 1 d . . . . .
O6 O 0.0654(2) 0.58716(12) 0.6135(4) 0.0477(8) Uani 1 1 d . . . . .
C26 C 0.2436(4) 0.61710(19) 0.7395(6) 0.0533(12) Uani 1 1 d . . . . .
S3 S 0.5840(4) 0.67988(16) 1.1194(5) 0.0431(8) Uani 0.587(10) 1 d D U P C 1
O1 O 0.6026(18) 0.6985(9) 1.2730(18) 0.064(3) Uani 0.587(10) 1 d D U P C 1
O2 O 0.6659(9) 0.6952(5) 1.0161(13) 0.080(3) Uani 0.587(10) 1 d D U P C 1
S3A S 0.5706(9) 0.6767(4) 1.0932(13) 0.090(2) Uani 0.413(10) 1 d D U P C 2
F1A F 0.4466(14) 0.7502(4) 1.117(2) 0.088(4) Uani 0.413(10) 1 d D U P C 2
F2A F 0.3853(8) 0.6923(4) 1.2264(18) 0.091(3) Uani 0.413(10) 1 d D U P C 2
F3A F 0.3793(12) 0.6950(5) 0.976(2) 0.107(4) Uani 0.413(10) 1 d D U P C 2
O2A O 0.5767(16) 0.6283(5) 1.061(2) 0.103(4) Uani 0.413(10) 1 d D U P C 2
C25A C 0.4431(11) 0.7048(6) 1.104(2) 0.079(3) Uani 0.413(10) 1 d D U P C 2


_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
Sb1 C8 2.171(4) . ?
Sb1 C13 2.170(4) . ?
Sb1 C19 2.139(4) . ?
N1 C5 1.356(5) . ?
N1 C9 1.368(5) . ?
N1 C4 1.432(6) . ?
N1 C4A 1.423(14) . ?
N2 C12 1.368(5) . ?
N2 C14 1.362(5) . ?
N2 C15 1.423(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.355(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(6) . ?
C7 C8 1.415(5) . ?
C7 C10 1.476(5) . ?
C8 C9 1.365(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(5) . ?
C10 C13 1.402(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.361(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.367(6) . ?
C14 H14 0.9500 . ?
C15 S2A 1.712(10) . ?
C15 C16A 1.37(3) . ?
C19 C20 1.371(6) . ?
C19 C24 1.394(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.392(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.363(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(5) . ?
C24 H24 0.9500 . ?
S1A C1A 1.734(17) . ?
S1A C4A 1.70(2) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.323(18) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.48(2) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.33(3) . ?
S2A C18A 1.63(2) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.46(2) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.358(17) . ?
C18A H18A 0.9500 . ?
S4 O4 1.445(4) . ?
S4 O5 1.415(4) . ?
S4 O6 1.429(3) . ?
S4 C26 1.804(5) . ?
F4 C26 1.321(5) . ?
F5 C26 1.322(7) . ?
F6 C26 1.290(7) . ?
S3 O1 1.405(12) . ?
S3 O2 1.445(11) . ?
S3A O2A 1.423(15) . ?
S3A C25A 1.791(14) . ?
F1A C25A 1.313(14) . ?
F2A C25A 1.336(18) . ?
F3A C25A 1.335(17) . ?

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
C13 Sb1 C8 78.03(15) . . ?
C19 Sb1 C8 97.30(14) . . ?
C19 Sb1 C13 93.39(13) . . ?
C5 N1 C9 120.2(4) . . ?
C5 N1 C4 120.5(5) . . ?
C5 N1 C4A 119.4(13) . . ?
C9 N1 C4 119.3(5) . . ?
C9 N1 C4A 120.1(13) . . ?
C12 N2 C15 119.8(3) . . ?
C14 N2 C12 119.5(3) . . ?
C14 N2 C15 120.7(3) . . ?
N1 C5 H5 119.5 . . ?
C6 C5 N1 121.1(4) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.5(4) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 C8 120.0(4) . . ?
C6 C7 C10 123.6(4) . . ?
C8 C7 C10 116.3(3) . . ?
C7 C8 Sb1 113.9(3) . . ?
C9 C8 Sb1 128.3(3) . . ?
C9 C8 C7 117.7(4) . . ?
N1 C9 H9 119.3 . . ?
C8 C9 N1 121.4(4) . . ?
C8 C9 H9 119.3 . . ?
C11 C10 C7 124.1(4) . . ?
C11 C10 C13 119.2(4) . . ?
C13 C10 C7 116.7(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(4) . . ?
C12 C11 H11 120.0 . . ?
N2 C12 H12 119.6 . . ?
C11 C12 N2 120.9(4) . . ?
C11 C12 H12 119.6 . . ?
C10 C13 Sb1 114.3(3) . . ?
C14 C13 Sb1 126.8(3) . . ?
C14 C13 C10 118.9(3) . . ?
N2 C14 C13 121.4(4) . . ?
N2 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
N2 C15 S2A 118.0(5) . . ?
C16A C15 N2 130.2(11) . . ?
C16A C15 S2A 111.4(12) . . ?
C20 C19 Sb1 119.0(3) . . ?
C20 C19 C24 119.2(4) . . ?
C24 C19 Sb1 121.8(3) . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 119.9(4) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.2(4) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.5(4) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.4(4) . . ?
C24 C23 H23 120.3 . . ?
C19 C24 H24 119.6 . . ?
C23 C24 C19 120.7(4) . . ?
C23 C24 H24 119.6 . . ?
C4A S1A C1A 89.4(8) . . ?
S1A C1A H1A 123.4 . . ?
C2A C1A S1A 113.2(12) . . ?
C2A C1A H1A 123.4 . . ?
C1A C2A H2A 124.9 . . ?
C1A C2A C3A 110.2(13) . . ?
C3A C2A H2A 124.9 . . ?
C2A C3A H3A 125.2 . . ?
C4A C3A C2A 109.6(13) . . ?
C4A C3A H3A 125.2 . . ?
N1 C4A S1A 121.9(17) . . ?
C3A C4A N1 122(2) . . ?
C3A C4A S1A 112.5(10) . . ?
C18A S2A C15 93.8(10) . . ?
C15 C16A H16A 125.3 . . ?
C15 C16A C17A 109.4(13) . . ?
C17A C16A H16A 125.3 . . ?
C16A C17A H17A 123.7 . . ?
C18A C17A C16A 112.6(18) . . ?
C18A C17A H17A 123.7 . . ?
S2A C18A H18A 123.7 . . ?
C17A C18A S2A 112.6(17) . . ?
C17A C18A H18A 123.7 . . ?
O4 S4 C26 102.8(3) . . ?
O5 S4 O4 114.2(3) . . ?
O5 S4 O6 116.0(2) . . ?
O5 S4 C26 104.2(3) . . ?
O6 S4 O4 113.8(2) . . ?
O6 S4 C26 103.8(2) . . ?
F4 C26 S4 112.2(3) . . ?
F4 C26 F5 107.1(5) . . ?
F5 C26 S4 110.4(4) . . ?
F6 C26 S4 112.7(4) . . ?
F6 C26 F4 107.4(5) . . ?
F6 C26 F5 106.8(5) . . ?
O1 S3 O2 110.4(12) . . ?
O2A S3A C25A 120.7(12) . . ?
F1A C25A S3A 115.5(12) . . ?
F1A C25A F2A 103.0(14) . . ?
F1A C25A F3A 107.0(13) . . ?
F2A C25A S3A 115.7(11) . . ?
F3A C25A S3A 110.6(13) . . ?
F3A C25A F2A 104.0(14) . . ?

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
Sb1 C8 C9 N1 -173.4(3) . . . . ?
Sb1 C13 C14 N2 -179.7(3) . . . . ?
Sb1 C19 C20 C21 179.1(4) . . . . ?
Sb1 C19 C24 C23 -178.4(3) . . . . ?
N1 C5 C6 C7 2.3(7) . . . . ?
N2 C15 S2A C18A 171.9(11) . . . . ?
N2 C15 C16A C17A -173(2) . . . . ?
C5 N1 C9 C8 -0.9(6) . . . . ?
C5 N1 C4A S1A 143.2(13) . . . . ?
C5 N1 C4A C3A -14(2) . . . . ?
C5 C6 C7 C8 -0.3(6) . . . . ?
C5 C6 C7 C10 -178.7(4) . . . . ?
C6 C7 C8 Sb1 174.6(3) . . . . ?
C6 C7 C8 C9 -2.2(5) . . . . ?
C6 C7 C10 C11 1.9(6) . . . . ?
C6 C7 C10 C13 179.0(4) . . . . ?
C7 C8 C9 N1 2.7(5) . . . . ?
C7 C10 C11 C12 173.2(4) . . . . ?
C7 C10 C13 Sb1 6.1(4) . . . . ?
C7 C10 C13 C14 -173.3(3) . . . . ?
C8 C7 C10 C11 -176.5(4) . . . . ?
C8 C7 C10 C13 0.6(5) . . . . ?
C9 N1 C5 C6 -1.7(6) . . . . ?
C9 N1 C4A S1A -43.5(12) . . . . ?
C9 N1 C4A C3A 160(2) . . . . ?
C10 C7 C8 Sb1 -7.0(4) . . . . ?
C10 C7 C8 C9 176.3(3) . . . . ?
C10 C11 C12 N2 0.2(6) . . . . ?
C10 C13 C14 N2 -0.5(6) . . . . ?
C11 C10 C13 Sb1 -176.7(3) . . . . ?
C11 C10 C13 C14 4.0(5) . . . . ?
C12 N2 C14 C13 -3.2(6) . . . . ?
C12 N2 C15 S2A 26.6(6) . . . . ?
C12 N2 C15 C16A -161.1(15) . . . . ?
C13 C10 C11 C12 -3.9(6) . . . . ?
C14 N2 C12 C11 3.3(6) . . . . ?
C14 N2 C15 S2A -152.2(5) . . . . ?
C14 N2 C15 C16A 20.1(16) . . . . ?
C15 N2 C12 C11 -175.5(4) . . . . ?
C15 N2 C14 C13 175.6(4) . . . . ?
C15 S2A C18A C17A 4(3) . . . . ?
C15 C16A C17A C18A 4(4) . . . . ?
C19 C20 C21 C22 -0.4(9) . . . . ?
C20 C19 C24 C23 0.2(6) . . . . ?
C20 C21 C22 C23 -0.5(8) . . . . ?
C21 C22 C23 C24 1.2(7) . . . . ?
C22 C23 C24 C19 -1.1(7) . . . . ?
C24 C19 C20 C21 0.5(7) . . . . ?
C4 N1 C5 C6 179.6(5) . . . . ?
C4 N1 C9 C8 177.8(4) . . . . ?
S1A C1A C2A C3A 3(4) . . . . ?
C1A S1A C4A N1 -178.9(17) . . . . ?
C1A S1A C4A C3A -20(2) . . . . ?
C1A C2A C3A C4A -18(4) . . . . ?
C2A C3A C4A N1 -176.2(19) . . . . ?
C2A C3A C4A S1A 25(4) . . . . ?
C4A N1 C5 C6 171.5(4) . . . . ?
C4A N1 C9 C8 -174.1(5) . . . . ?
C4A S1A C1A C2A 9(3) . . . . ?
S2A C15 C16A C17A -0.7(19) . . . . ?
C16A C15 S2A C18A -1.8(13) . . . . ?
C16A C17A C18A S2A -5(4) . . . . ?
O4 S4 C26 F4 -64.6(5) . . . . ?
O4 S4 C26 F5 54.7(5) . . . . ?
O4 S4 C26 F6 174.0(4) . . . . ?
O5 S4 C26 F4 54.7(5) . . . . ?
O5 S4 C26 F5 174.0(4) . . . . ?
O5 S4 C26 F6 -66.7(5) . . . . ?
O6 S4 C26 F4 176.6(4) . . . . ?
O6 S4 C26 F5 -64.2(5) . . . . ?
O6 S4 C26 F6 55.1(5) . . . . ?
O2A S3A C25A F1A -172.8(14) . . . . ?
O2A S3A C25A F2A 66.8(17) . . . . ?
O2A S3A C25A F3A -51.1(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
####################################################################### 
# 
# 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_p21c_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2290020'
loop_
_audit_author_name
_audit_author_address
'Ph stiboviologen'
;University
China
;
_audit_update_record             
;
2023-08-22 deposited with the CCDC.	2023-12-29 downloaded from the CCDC.
;
_audit_creation_date             2023-01-10
_audit_creation_method           
; 
Olex2 1.5 
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498) 
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H21 N2 Sb, 2(C F3 O3 S)'
_chemical_formula_sum            'C30 H21 F6 N2 O6 S2 Sb'
_chemical_formula_weight         805.36
_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'
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'
Sb Sb -0.5866 1.5461 '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                   12.5955(17)
_cell_length_b                   29.107(4)
_cell_length_c                   8.6115(12)
_cell_angle_alpha                90
_cell_angle_beta                 91.866(2)
_cell_angle_gamma                90
_cell_volume                     3155.5(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.15
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   0.804
_shelx_estimated_absorpt_T_min   0.773
_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6582
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
; 
SADABS-2008/1 (Bruker,2008) was used for absorption correction. 
wR2(int) was 0.0514 before and 0.0407 after correction. 
The Ratio of minimum to maximum transmission is 0.8829. 
The λ/2 correction factor is 0.0015. 
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            35666
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.274
_diffrn_reflns_theta_min         1.399
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5687
_reflns_number_total             7057
_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 V8.18C (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.407
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         7057
_refine_ls_number_restraints     448
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0418
_refine_ls_restrained_S_all      1.198
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0522P)²+4.2434P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1102
_refine_special_details          ?
_olex2_refinement_description    
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups 
2. Restrained distances 
 S2A-C30 \\sim S2B-C30 
 with sigma of 0.02 
 S2A-O4 \\sim S2B-O4 
 with sigma of 0.02 
 S2A-O6 \\sim S2B-O6 
 with sigma of 0.02 
 S2A-O5 \\sim S2B-O5 
 with sigma of 0.02 
3. Rigid bond restraints 
 All non-hydrogen atoms 
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 
4. Uiso/Uaniso restraints and constraints 
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma 
for terminal atoms of 0.02 within 2A 
5. Others 
 Sof(S2B)=1-FVAR(1) 
 Sof(S2A)=FVAR(1) 
6.a Aromatic/amide H refined with riding coordinates: 
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), 
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), 
  C25(H25), C26(H26), C27(H27), C28(H28) 
;
_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
Sb1 Sb 0.37685(2) 0.43583(2) 0.47822(3) 0.03185(9) Uani 1 1 d . U . . .
N1 N 0.4101(3) 0.29266(10) 0.6611(4) 0.0372(7) Uani 1 1 d . U . . .
N2 N 0.0360(2) 0.44106(10) 0.3276(4) 0.0334(6) Uani 1 1 d . U . . .
C1 C -0.0346(3) 0.47186(13) 0.2404(4) 0.0372(8) Uani 1 1 d . U . . .
C2 C -0.0341(3) 0.51800(14) 0.2753(5) 0.0449(9) Uani 1 1 d . U . . .
H2 H 0.009984 0.529556 0.354789 0.054 Uiso 1 1 calc R U . . .
C3 C -0.1006(4) 0.54677(17) 0.1892(6) 0.0561(11) Uani 1 1 d . U . . .
H3 H -0.100279 0.578159 0.209454 0.067 Uiso 1 1 calc R U . . .
C4 C -0.1671(4) 0.52949(18) 0.0745(6) 0.0590(11) Uani 1 1 d . U . . .
H4 H -0.212752 0.549059 0.019016 0.071 Uiso 1 1 calc R U . . .
C5 C -0.1666(4) 0.48314(18) 0.0409(6) 0.0577(11) Uani 1 1 d . U . . .
H5 H -0.211588 0.471693 -0.037715 0.069 Uiso 1 1 calc R U . . .
C6 C -0.0999(3) 0.45360(16) 0.1231(5) 0.0499(10) Uani 1 1 d . U . . .
H6 H -0.098789 0.422365 0.100519 0.060 Uiso 1 1 calc R U . . .
C7 C 0.1393(3) 0.45268(13) 0.3505(4) 0.0330(7) Uani 1 1 d . U . . .
H7 H 0.163320 0.480799 0.314260 0.040 Uiso 1 1 calc R U . . .
C8 C 0.2093(3) 0.42361(12) 0.4264(4) 0.0315(7) Uani 1 1 d . U . . .
C9 C 0.1721(3) 0.38099(12) 0.4769(4) 0.0329(7) Uani 1 1 d . U . . .
C10 C 0.0643(3) 0.37042(13) 0.4573(5) 0.0380(8) Uani 1 1 d . U . . .
H10 H 0.037626 0.342980 0.495321 0.046 Uiso 1 1 calc R U . . .
C11 C -0.0016(3) 0.40101(13) 0.3813(5) 0.0388(8) Uani 1 1 d . U . . .
H11 H -0.073307 0.394027 0.366573 0.047 Uiso 1 1 calc R U . . .
C12 C 0.4358(3) 0.33494(12) 0.6046(4) 0.0343(7) Uani 1 1 d . U . . .
H12 H 0.506641 0.343952 0.604007 0.041 Uiso 1 1 calc R U . . .
C13 C 0.3579(3) 0.36438(11) 0.5483(4) 0.0308(7) Uani 1 1 d . U . . .
C14 C 0.2520(3) 0.34927(12) 0.5450(4) 0.0332(7) Uani 1 1 d . U . . .
C15 C 0.2281(3) 0.30605(13) 0.6027(5) 0.0438(9) Uani 1 1 d . U . . .
H15 H 0.158172 0.295764 0.600806 0.053 Uiso 1 1 calc R U . . .
C16 C 0.3077(3) 0.27866(14) 0.6623(5) 0.0446(9) Uani 1 1 d . U . . .
H16 H 0.291327 0.250153 0.703946 0.054 Uiso 1 1 calc R U . . .
C17 C 0.4227(3) 0.42430(12) 0.2448(4) 0.0332(7) Uani 1 1 d . U . . .
C18 C 0.5094(4) 0.44779(16) 0.1895(5) 0.0516(10) Uani 1 1 d . U . . .
H18 H 0.548580 0.467015 0.255810 0.062 Uiso 1 1 calc R U . . .
C19 C 0.5383(4) 0.44294(19) 0.0364(6) 0.0654(13) Uani 1 1 d . U . . .
H19 H 0.595946 0.459302 0.000371 0.079 Uiso 1 1 calc R U . . .
C20 C 0.4819(4) 0.41393(19) -0.0628(5) 0.0590(11) Uani 1 1 d . U . . .
H20 H 0.501731 0.410485 -0.165295 0.071 Uiso 1 1 calc R U . . .
C21 C 0.3968(3) 0.39035(17) -0.0091(5) 0.0513(10) Uani 1 1 d . U . . .
H21 H 0.358649 0.370833 -0.075745 0.062 Uiso 1 1 calc R U . . .
C22 C 0.3664(3) 0.39510(14) 0.1434(5) 0.0417(8) Uani 1 1 d . U . . .
H22 H 0.308381 0.378758 0.178264 0.050 Uiso 1 1 calc R U . . .
C23 C 0.4941(3) 0.26228(13) 0.7206(5) 0.0427(9) Uani 1 1 d . U . . .
C24 C 0.5768(4) 0.28038(17) 0.8085(6) 0.0577(11) Uani 1 1 d . U . . .
H24 H 0.578656 0.311588 0.831665 0.069 Uiso 1 1 calc R U . . .
C25 C 0.6568(4) 0.2519(2) 0.8618(7) 0.0739(14) Uani 1 1 d . U . . .
H25 H 0.713548 0.263724 0.920844 0.089 Uiso 1 1 calc R U . . .
C26 C 0.6529(4) 0.2060(2) 0.8280(7) 0.0772(15) Uani 1 1 d . U . . .
H26 H 0.707339 0.186848 0.864505 0.093 Uiso 1 1 calc R U . . .
C27 C 0.5698(4) 0.18768(18) 0.7408(7) 0.0707(13) Uani 1 1 d . U . . .
H27 H 0.567762 0.156365 0.719458 0.085 Uiso 1 1 calc R U . . .
C28 C 0.4896(4) 0.21601(15) 0.6854(6) 0.0577(11) Uani 1 1 d . U . . .
H28 H 0.433288 0.204188 0.625303 0.069 Uiso 1 1 calc R U . . .
S2B S 0.1080(7) 0.3259(3) 0.0308(18) 0.0917(15) Uani 0.50(2) 1 d D U P A 2
F4 F -0.0786(4) 0.3097(2) 0.1105(13) 0.236(3) Uani 1 1 d . U . . .
F5 F -0.0416(8) 0.3097(3) -0.1192(11) 0.266(4) Uani 1 1 d . U . . .
F6 F -0.0067(4) 0.25196(15) 0.0125(8) 0.166(2) Uani 1 1 d . U . . .
O4 O 0.0944(4) 0.36989(13) 0.0779(5) 0.0818(11) Uani 1 1 d D U . . .
O5 O 0.1879(5) 0.3054(2) -0.0393(7) 0.1289(17) Uani 1 1 d D U . . .
O6 O 0.1478(4) 0.30168(16) 0.2110(6) 0.1037(14) Uani 1 1 d D U . . .
C30 C -0.0095(7) 0.2951(3) 0.0320(12) 0.1152(19) Uani 1 1 d D U . . .
S1 S 0.70293(8) 0.42752(4) 0.58296(13) 0.0448(2) Uani 1 1 d . U . . .
F1 F 0.8706(2) 0.40144(12) 0.7476(5) 0.0902(11) Uani 1 1 d . U . . .
F2 F 0.7258(3) 0.37741(12) 0.8347(4) 0.0878(10) Uani 1 1 d . U . . .
F3 F 0.7890(3) 0.34707(12) 0.6344(5) 0.1068(13) Uani 1 1 d . U . . .
O1 O 0.7701(3) 0.43446(17) 0.4582(5) 0.1018(16) Uani 1 1 d . U . . .
O2 O 0.6929(3) 0.46701(11) 0.6834(5) 0.0725(10) Uani 1 1 d . U . . .
O3 O 0.6040(2) 0.40500(11) 0.5501(4) 0.0561(8) Uani 1 1 d . U . . .
C29 C 0.7751(4) 0.38638(16) 0.7066(6) 0.0545(10) Uani 1 1 d . U . . .
S2A S 0.1206(5) 0.3209(2) 0.0723(7) 0.0548(12) Uani 0.50(2) 1 d D U P A 1


_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
Sb1 C8 2.173(4) . ?
Sb1 C13 2.181(3) . ?
Sb1 C17 2.136(4) . ?
N1 C12 1.366(4) . ?
N1 C16 1.353(5) . ?
N1 C23 1.459(5) . ?
N2 C1 1.454(5) . ?
N2 C7 1.353(5) . ?
N2 C11 1.346(5) . ?
C1 C2 1.376(5) . ?
C1 C6 1.388(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.383(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.370(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.381(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.372(5) . ?
C8 C9 1.400(5) . ?
C9 C10 1.397(5) . ?
C9 C14 1.474(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.369(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.379(5) . ?
C13 C14 1.404(5) . ?
C14 C15 1.389(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.368(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.386(5) . ?
C17 C22 1.395(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.386(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.381(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.367(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.387(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.373(6) . ?
C23 C28 1.381(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.373(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.367(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.376(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.378(7) . ?
C28 H28 0.9300 . ?
S2B O4 1.357(7) . ?
S2B O5 1.331(8) . ?
S2B O6 1.762(18) . ?
S2B C30 1.730(11) . ?
F4 C30 1.196(10) . ?
F5 C30 1.416(12) . ?
F6 C30 1.268(8) . ?
O4 S2A 1.466(7) . ?
O5 S2A 1.378(7) . ?
O6 S2A 1.353(8) . ?
C30 S2A 1.825(10) . ?
S1 O1 1.403(4) . ?
S1 O2 1.446(4) . ?
S1 O3 1.428(3) . ?
S1 C29 1.825(5) . ?
F1 C29 1.317(5) . ?
F2 C29 1.310(6) . ?
F3 C29 1.317(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
C8 Sb1 C13 77.67(13) . . ?
C17 Sb1 C8 94.10(14) . . ?
C17 Sb1 C13 98.38(13) . . ?
C12 N1 C23 119.6(3) . . ?
C16 N1 C12 120.7(3) . . ?
C16 N1 C23 119.7(3) . . ?
C7 N2 C1 119.3(3) . . ?
C11 N2 C1 119.7(3) . . ?
C11 N2 C7 121.0(3) . . ?
C2 C1 N2 119.4(3) . . ?
C2 C1 C6 122.1(4) . . ?
C6 C1 N2 118.5(4) . . ?
C1 C2 H2 120.8 . . ?
C1 C2 C3 118.4(4) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(4) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(4) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.5(5) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 H6 120.9 . . ?
C5 C6 C1 118.1(4) . . ?
C5 C6 H6 120.9 . . ?
N2 C7 H7 119.5 . . ?
N2 C7 C8 121.0(3) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 Sb1 127.0(3) . . ?
C7 C8 C9 118.6(3) . . ?
C9 C8 Sb1 114.5(3) . . ?
C8 C9 C14 116.6(3) . . ?
C10 C9 C8 119.4(3) . . ?
C10 C9 C14 124.0(3) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 119.1(3) . . ?
C11 C10 H10 120.5 . . ?
N2 C11 C10 120.8(3) . . ?
N2 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
N1 C12 H12 119.6 . . ?
N1 C12 C13 120.7(3) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 Sb1 127.4(3) . . ?
C12 C13 C14 118.5(3) . . ?
C14 C13 Sb1 113.9(2) . . ?
C13 C14 C9 116.6(3) . . ?
C15 C14 C9 123.8(3) . . ?
C15 C14 C13 119.6(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.8(4) . . ?
C16 C15 H15 120.1 . . ?
N1 C16 C15 120.6(3) . . ?
N1 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 Sb1 119.1(3) . . ?
C18 C17 C22 118.4(4) . . ?
C22 C17 Sb1 122.5(3) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.7(4) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.3(4) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.4(4) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 121.0(4) . . ?
C22 C21 H21 119.5 . . ?
C17 C22 H22 119.9 . . ?
C21 C22 C17 120.2(4) . . ?
C21 C22 H22 119.9 . . ?
C24 C23 N1 119.3(4) . . ?
C24 C23 C28 121.4(4) . . ?
C28 C23 N1 119.3(4) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.2(5) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 119.9(5) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 121.1(5) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.6(5) . . ?
C28 C27 H27 120.2 . . ?
C23 C28 H28 120.6 . . ?
C27 C28 C23 118.9(5) . . ?
C27 C28 H28 120.6 . . ?
O4 S2B O6 98.6(8) . . ?
O4 S2B C30 111.7(5) . . ?
O5 S2B O4 131.5(6) . . ?
O5 S2B O6 91.3(9) . . ?
O5 S2B C30 115.6(6) . . ?
C30 S2B O6 90.4(7) . . ?
F4 C30 S2B 117.3(7) . . ?
F4 C30 F5 102.9(9) . . ?
F4 C30 F6 116.7(9) . . ?
F4 C30 S2A 114.3(7) . . ?
F5 C30 S2B 93.3(9) . . ?
F5 C30 S2A 106.2(8) . . ?
F6 C30 S2B 119.0(7) . . ?
F6 C30 F5 100.5(8) . . ?
F6 C30 S2A 113.8(6) . . ?
O1 S1 O2 114.2(3) . . ?
O1 S1 O3 117.3(3) . . ?
O1 S1 C29 103.9(2) . . ?
O2 S1 C29 102.9(2) . . ?
O3 S1 O2 113.0(2) . . ?
O3 S1 C29 103.2(2) . . ?
F1 C29 S1 111.8(3) . . ?
F2 C29 S1 112.4(3) . . ?
F2 C29 F1 107.1(4) . . ?
F2 C29 F3 107.4(4) . . ?
F3 C29 S1 111.5(4) . . ?
F3 C29 F1 106.4(4) . . ?
O4 S2A C30 101.8(5) . . ?
O5 S2A O4 119.0(5) . . ?
O5 S2A C30 107.7(5) . . ?
O6 S2A O4 115.1(5) . . ?
O6 S2A O5 109.7(6) . . ?
O6 S2A C30 101.5(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
Sb1 C8 C9 C10 176.6(3) . . . . ?
Sb1 C8 C9 C14 -4.9(4) . . . . ?
Sb1 C13 C14 C9 7.6(4) . . . . ?
Sb1 C13 C14 C15 -173.2(3) . . . . ?
Sb1 C17 C18 C19 -176.8(4) . . . . ?
Sb1 C17 C22 C21 177.2(3) . . . . ?
N1 C12 C13 Sb1 172.2(3) . . . . ?
N1 C12 C13 C14 -2.4(5) . . . . ?
N1 C23 C24 C25 -178.8(5) . . . . ?
N1 C23 C28 C27 179.4(4) . . . . ?
N2 C1 C2 C3 179.0(4) . . . . ?
N2 C1 C6 C5 -180.0(4) . . . . ?
N2 C7 C8 Sb1 -179.1(3) . . . . ?
N2 C7 C8 C9 1.5(5) . . . . ?
C1 N2 C7 C8 -177.2(3) . . . . ?
C1 N2 C11 C10 176.9(3) . . . . ?
C1 C2 C3 C4 1.5(7) . . . . ?
C2 C1 C6 C5 -0.6(6) . . . . ?
C2 C3 C4 C5 -1.5(7) . . . . ?
C3 C4 C5 C6 0.5(8) . . . . ?
C4 C5 C6 C1 0.5(7) . . . . ?
C6 C1 C2 C3 -0.4(6) . . . . ?
C7 N2 C1 C2 -47.4(5) . . . . ?
C7 N2 C1 C6 132.0(4) . . . . ?
C7 N2 C11 C10 -1.6(6) . . . . ?
C7 C8 C9 C10 -3.9(5) . . . . ?
C7 C8 C9 C14 174.6(3) . . . . ?
C8 C9 C10 C11 3.6(5) . . . . ?
C8 C9 C14 C13 -1.8(5) . . . . ?
C8 C9 C14 C15 179.0(4) . . . . ?
C9 C10 C11 N2 -0.9(6) . . . . ?
C9 C14 C15 C16 179.2(4) . . . . ?
C10 C9 C14 C13 176.5(3) . . . . ?
C10 C9 C14 C15 -2.6(6) . . . . ?
C11 N2 C1 C2 134.1(4) . . . . ?
C11 N2 C1 C6 -46.5(5) . . . . ?
C11 N2 C7 C8 1.3(5) . . . . ?
C12 N1 C16 C15 1.9(6) . . . . ?
C12 N1 C23 C24 40.7(6) . . . . ?
C12 N1 C23 C28 -138.4(4) . . . . ?
C12 C13 C14 C9 -177.1(3) . . . . ?
C12 C13 C14 C15 2.1(5) . . . . ?
C13 C14 C15 C16 0.1(6) . . . . ?
C14 C9 C10 C11 -174.8(4) . . . . ?
C14 C15 C16 N1 -2.1(7) . . . . ?
C16 N1 C12 C13 0.4(5) . . . . ?
C16 N1 C23 C24 -139.4(4) . . . . ?
C16 N1 C23 C28 41.5(6) . . . . ?
C17 C18 C19 C20 -1.1(8) . . . . ?
C18 C17 C22 C21 -0.6(6) . . . . ?
C18 C19 C20 C21 0.6(8) . . . . ?
C19 C20 C21 C22 -0.1(7) . . . . ?
C20 C21 C22 C17 0.1(7) . . . . ?
C22 C17 C18 C19 1.1(7) . . . . ?
C23 N1 C12 C13 -179.7(3) . . . . ?
C23 N1 C16 C15 -178.0(4) . . . . ?
C23 C24 C25 C26 -0.5(9) . . . . ?
C24 C23 C28 C27 0.3(8) . . . . ?
C24 C25 C26 C27 0.0(10) . . . . ?
C25 C26 C27 C28 0.6(10) . . . . ?
C26 C27 C28 C23 -0.8(8) . . . . ?
C28 C23 C24 C25 0.3(8) . . . . ?
F4 C30 S2A O4 -46.3(10) . . . . ?
F4 C30 S2A O5 -172.2(9) . . . . ?
F4 C30 S2A O6 72.7(10) . . . . ?
F5 C30 S2A O4 66.4(7) . . . . ?
F5 C30 S2A O5 -59.4(8) . . . . ?
F5 C30 S2A O6 -174.6(6) . . . . ?
F6 C30 S2A O4 176.1(8) . . . . ?
F6 C30 S2A O5 50.2(10) . . . . ?
F6 C30 S2A O6 -65.0(9) . . . . ?
O4 S2B C30 F4 -20.3(17) . . . . ?
O4 S2B C30 F5 86.0(12) . . . . ?
O4 S2B C30 F6 -170.0(10) . . . . ?
O5 S2B C30 F4 170.8(12) . . . . ?
O5 S2B C30 F5 -82.9(13) . . . . ?
O5 S2B C30 F6 21.1(17) . . . . ?
O6 S2B C30 F4 79.1(10) . . . . ?
O6 S2B C30 F5 -174.6(6) . . . . ?
O6 S2B C30 F6 -70.6(9) . . . . ?
O1 S1 C29 F1 56.4(5) . . . . ?
O1 S1 C29 F2 176.9(4) . . . . ?
O1 S1 C29 F3 -62.5(5) . . . . ?
O2 S1 C29 F1 -62.9(4) . . . . ?
O2 S1 C29 F2 57.5(4) . . . . ?
O2 S1 C29 F3 178.2(4) . . . . ?
O3 S1 C29 F1 179.3(4) . . . . ?
O3 S1 C29 F2 -60.2(4) . . . . ?
O3 S1 C29 F3 60.4(4) . . . . ?

_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_230318lu_lgpz157713_x1_4_0m
_database_code_depnum_ccdc_archive 'CCDC 2290019'
loop_
_audit_author_name
_audit_author_address
'Bn stiboviologen'
;University
China
;
_audit_update_record             
;
2023-08-22 deposited with the CCDC.	2023-12-29 downloaded from the CCDC.
;
_audit_creation_date             2023-03-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H25 N2 Sb, 2(C F3 O3 S)'
_chemical_formula_sum            'C32 H25 F6 N2 O6 S2 Sb'
_chemical_formula_weight         833.41
_chemical_absolute_configuration ad
_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 0.0137 0.0067 '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 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb 0.1003 4.6759 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.2451(5)
_cell_length_b                   12.6670(6)
_cell_length_c                   28.2436(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3665.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      58.80
_cell_measurement_theta_min      4.08
_shelx_estimated_absorpt_T_max   0.624
_shelx_estimated_absorpt_T_min   0.551
_exptl_absorpt_coefficient_mu    5.204
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.4895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1064 before and 0.0645 after correction.
The Ratio of minimum to maximum transmission is 0.6511.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            28920
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.347
_diffrn_reflns_theta_min         3.993
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON II'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   MetalJet
_diffrn_source_current           2.86
_diffrn_source_power             0.19931339999999997
_diffrn_source_type              'Liquid Metal source'
_diffrn_source_voltage           69.69
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.759
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.944
_reflns_number_gt                6560
_reflns_number_total             8046
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX4 V2022.10-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.906
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.141
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.268
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         8046
_refine_ls_number_restraints     171
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0976
_refine_ls_restrained_S_all      1.310
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2863
_refine_ls_wR_factor_ref         0.3022
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.50(3)
 0.50(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 S1-O1 \\sim S1-O3 \\sim S1-O2
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C26A \\sim C27A \\sim C28A \\sim C29A \\sim C30A \\sim C31A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C26 \\sim C29 \\sim C27 \\sim C28 \\sim C30 \\sim C31: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
S1 \\sim O1 \\sim O2 \\sim C32 \\sim O3 \\sim F3 \\sim F1 \\sim F2: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
S2 \\sim O6 \\sim O5 \\sim C33 \\sim O4 \\sim F5 \\sim F4 \\sim F6: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
5. Others
 Sof(Sb1A)=Sof(H14)=Sof(H9)=Sof(C26A)=Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28A)=
 Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=1-FVAR(1)
 Sof(Sb1)=Sof(H17)=Sof(H11)=Sof(C26)=Sof(C31)=Sof(H31)=Sof(C30)=Sof(H30)=
 Sof(C29)=Sof(H29)=Sof(C28)=Sof(H28)=Sof(C27)=Sof(H27)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C7(H7A,H7B)
6.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C17(H17), C24(H24), C12(H12), C16(H16), C11(H11), C5(H5),
 C8(H8), C9(H9), C1(H1), C2(H2), C20(H20), C4(H4), C21(H21), C3(H3), C22(H22),
 C23(H23), C31(H31), C30(H30), C29(H29), C28(H28), C27(H27), C27A(H27A),
 C28A(H28A), C29A(H29A), C30A(H30A), C31A(H31A)
6.c Fitted hexagon refined as free rotating group:
 C26(C31,C30,C29,C28,C27), C26A(C27A,C28A,C29A,C30A,C31A)
;
_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
Sb1A Sb 0.57424(11) 0.39986(10) 0.50522(4) 0.0646(5) Uani 0.548(2) 1 d . . P A
2
S2 S 0.8014(4) 0.3615(2) 0.63703(10) 0.0747(7) Uani 1 1 d . U . . .
S1 S 0.8004(4) 0.4181(3) 0.37035(15) 0.0970(11) Uani 1 1 d D U . . .
O1 O 0.9143(9) 0.3719(8) 0.3528(4) 0.093(3) Uani 1 1 d D U . . .
F5 F 0.7050(9) 0.5506(7) 0.6444(4) 0.111(3) Uani 1 1 d . U . . .
O6 O 0.9193(8) 0.3146(7) 0.6548(4) 0.092(3) Uani 1 1 d . U . . .
C14 C 0.1868(11) 0.3690(10) 0.5554(4) 0.073(3) Uani 1 1 d . . . . .
H14 H 0.105364 0.370631 0.539318 0.088 Uiso 0.548(2) 1 calc R U P A 2
N1 N 0.3054(11) 0.4103(6) 0.3824(3) 0.066(2) Uani 1 1 d . . . . .
F4 F 0.9119(10) 0.5452(9) 0.6452(5) 0.135(4) Uani 1 1 d . U . . .
F2 F 0.7013(10) 0.6058(7) 0.3609(5) 0.130(3) Uani 1 1 d . U . . .
C6 C 0.3276(11) 0.5306(7) 0.3129(3) 0.061(2) Uani 1 1 d . . . . .
C13 C 0.3086(13) 0.3773(7) 0.5301(3) 0.067(2) Uani 1 1 d . . . . .
N2 N 0.3067(9) 0.3617(6) 0.6254(3) 0.0591(16) Uani 1 1 d . . . . .
O5 O 0.6882(9) 0.3212(8) 0.6610(4) 0.103(3) Uani 1 1 d . U . . .
C15 C 0.1939(11) 0.3586(9) 0.6038(4) 0.069(2) Uani 1 1 d . . . . .
H15 H 0.116196 0.349087 0.621604 0.083 Uiso 1 1 calc R U . . .
C10 C 0.3048(11) 0.3927(8) 0.4780(3) 0.065(2) Uani 1 1 d . . . . .
C25 C 0.3327(10) 0.4712(8) 0.6967(3) 0.061(2) Uani 1 1 d . . . . .
C17 C 0.4187(10) 0.3744(8) 0.5552(4) 0.063(2) Uani 1 1 d . . . . .
H17 H 0.498928 0.379836 0.538563 0.075 Uiso 0.452(2) 1 calc R U P A 1
C24 C 0.4451(12) 0.4960(9) 0.7209(4) 0.070(3) Uani 1 1 d . . . . .
H24 H 0.507433 0.442293 0.727204 0.084 Uiso 1 1 calc R U . . .
C12 C 0.4152(11) 0.4107(8) 0.4056(4) 0.069(2) Uani 1 1 d . . . . .
H12 H 0.494490 0.417344 0.388411 0.082 Uiso 1 1 calc R U . . .
C16 C 0.4240(9) 0.3644(8) 0.6028(4) 0.060(2) Uani 1 1 d . . . . .
H16 H 0.504459 0.359482 0.619354 0.072 Uiso 1 1 calc R U . . .
C11 C 0.4201(11) 0.4019(9) 0.4531(4) 0.067(2) Uani 1 1 d . . . . .
H11 H 0.501540 0.402144 0.469209 0.081 Uiso 0.452(2) 1 calc R U P A 1
C5 C 0.4434(12) 0.5552(9) 0.2877(4) 0.072(3) Uani 1 1 d . . . . .
H5 H 0.507928 0.502840 0.282156 0.086 Uiso 1 1 calc R U . . .
C8 C 0.1930(11) 0.4028(10) 0.4049(4) 0.071(3) Uani 1 1 d . . . . .
H8 H 0.114007 0.401665 0.387356 0.086 Uiso 1 1 calc R U . . .
F6 F 0.8104(14) 0.5037(8) 0.7025(4) 0.145(4) Uani 1 1 d . U . . .
C18 C 0.3144(13) 0.3616(8) 0.6793(3) 0.067(2) Uani 1 1 d . . . . .
H18A H 0.233168 0.331607 0.692711 0.080 Uiso 1 1 calc R U . . .
H18B H 0.388483 0.317060 0.689768 0.080 Uiso 1 1 calc R U . . .
O2 O 0.6879(9) 0.3777(9) 0.3425(5) 0.122(4) Uani 1 1 d D U . . .
C9 C 0.1887(11) 0.3965(9) 0.4531(4) 0.071(2) Uani 1 1 d . . . . .
H9 H 0.107332 0.394806 0.469210 0.085 Uiso 0.548(2) 1 calc R U P A 2
C1 C 0.2377(13) 0.6104(10) 0.3198(5) 0.083(3) Uani 1 1 d . . . . .
H1 H 0.158355 0.594809 0.335794 0.100 Uiso 1 1 calc R U . . .
C2 C 0.2594(16) 0.7109(10) 0.3044(7) 0.105(5) Uani 1 1 d . . . . .
H2 H 0.197478 0.765352 0.309899 0.127 Uiso 1 1 calc R U . . .
C20 C 0.2399(11) 0.5497(9) 0.6889(4) 0.070(3) Uani 1 1 d . . . . .
H20 H 0.160506 0.533726 0.673111 0.084 Uiso 1 1 calc R U . . .
C4 C 0.4601(16) 0.6572(12) 0.2715(4) 0.090(4) Uani 1 1 d . . . . .
H4 H 0.536211 0.671332 0.253321 0.108 Uiso 1 1 calc R U . . .
C33 C 0.8059(15) 0.4937(9) 0.6573(5) 0.084(3) Uani 1 1 d . U . . .
C21 C 0.2657(17) 0.6535(11) 0.7050(5) 0.096(5) Uani 1 1 d . . . . .
H21 H 0.205265 0.708303 0.698064 0.115 Uiso 1 1 calc R U . . .
C3 C 0.3838(18) 0.7323(9) 0.2786(4) 0.091(4) Uani 1 1 d . . . . .
H3 H 0.404345 0.801413 0.267790 0.110 Uiso 1 1 calc R U . . .
C7 C 0.2994(18) 0.4193(8) 0.3297(3) 0.082(3) Uani 1 1 d . . . . .
H7A H 0.211578 0.397947 0.318683 0.098 Uiso 1 1 calc R U . . .
H7B H 0.363814 0.370354 0.315488 0.098 Uiso 1 1 calc R U . . .
C32 C 0.8044(17) 0.5498(12) 0.3477(7) 0.098(3) Uani 1 1 d . U . . .
C22 C 0.3731(17) 0.6757(10) 0.7295(4) 0.089(4) Uani 1 1 d . . . . .
H22 H 0.386301 0.743971 0.742559 0.107 Uiso 1 1 calc R U . . .
F3 F 0.9065(11) 0.6000(10) 0.3591(7) 0.178(5) Uani 1 1 d . U . . .
C23 C 0.4680(15) 0.5945(11) 0.7357(5) 0.087(3) Uani 1 1 d . . . . .
H23 H 0.548768 0.610648 0.750594 0.104 Uiso 1 1 calc R U . . .
F1 F 0.7924(16) 0.5596(10) 0.3039(6) 0.157(4) Uani 1 1 d . U . . .
O4 O 0.776(2) 0.3628(13) 0.5892(4) 0.163(5) Uani 1 1 d . U . . .
O3 O 0.769(2) 0.4243(16) 0.4170(5) 0.181(6) Uani 1 1 d D U . . .
C26A C 0.589(2) 0.5649(14) 0.5217(12) 0.145(8) Uani 0.548(2) 1 d G U P A 2
C27A C 0.487(2) 0.6258(16) 0.5385(11) 0.143(8) Uani 0.548(2) 1 d G U P A 2
H27A H 0.401282 0.596647 0.540404 0.172 Uiso 0.548(2) 1 calc R U P A 2
C28A C 0.508(2) 0.7295(16) 0.5526(12) 0.151(8) Uani 0.548(2) 1 d G U P A 2
H28A H 0.438132 0.771156 0.564067 0.181 Uiso 0.548(2) 1 calc R U P A 2
C29A C 0.633(2) 0.7722(14) 0.5498(13) 0.163(9) Uani 0.548(2) 1 d G U P A 2
H29A H 0.648129 0.843060 0.559416 0.195 Uiso 0.548(2) 1 calc R U P A 2
C30A C 0.736(2) 0.7113(17) 0.5330(13) 0.160(9) Uani 0.548(2) 1 d G U P A 2
H30A H 0.821279 0.740455 0.531102 0.192 Uiso 0.548(2) 1 calc R U P A 2
C31A C 0.714(2) 0.6076(17) 0.5189(13) 0.152(8) Uani 0.548(2) 1 d G U P A 2
H31A H 0.784432 0.565944 0.507440 0.182 Uiso 0.548(2) 1 calc R U P A 2


_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
Sb1A C17 2.154(10) . ?
Sb1A C11 2.158(10) . ?
Sb1A C26A 2.147(14) . ?
S2 O6 1.436(9) . ?
S2 O5 1.436(10) . ?
S2 C33 1.770(12) . ?
S2 O4 1.378(12) . ?
S1 O1 1.396(9) . ?
S1 O2 1.487(12) . ?
S1 C32 1.787(16) . ?
S1 O3 1.359(15) . ?
F5 C33 1.312(15) . ?
C14 H14 0.9500 . ?
C14 C13 1.441(17) . ?
C14 C15 1.375(15) . ?
N1 C12 1.301(15) . ?
N1 C8 1.318(15) . ?
N1 C7 1.495(11) . ?
F4 C33 1.313(18) . ?
F2 C32 1.326(17) . ?
C6 C5 1.418(17) . ?
C6 C1 1.382(16) . ?
C6 C7 1.515(14) . ?
C13 C10 1.483(13) . ?
C13 C17 1.334(15) . ?
N2 C15 1.308(14) . ?
N2 C16 1.362(13) . ?
N2 C18 1.524(11) . ?
C15 H15 0.9500 . ?
C10 C11 1.380(16) . ?
C10 C9 1.384(15) . ?
C25 C24 1.376(16) . ?
C25 C18 1.485(14) . ?
C25 C20 1.392(15) . ?
C17 H17 0.9500 . ?
C17 C16 1.349(15) . ?
C24 H24 0.9500 . ?
C24 C23 1.336(18) . ?
C12 H12 0.9500 . ?
C12 C11 1.349(16) . ?
C16 H16 0.9500 . ?
C11 H11 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.382(19) . ?
C8 H8 0.9500 . ?
C8 C9 1.362(15) . ?
F6 C33 1.282(17) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C9 H9 0.9500 . ?
C1 H1 0.9500 . ?
C1 C2 1.36(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.49(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.42(2) . ?
C4 H4 0.9500 . ?
C4 C3 1.25(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.33(2) . ?
C3 H3 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C32 F3 1.266(19) . ?
C32 F1 1.25(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.43(2) . ?
C23 H23 0.9500 . ?
C26A C27A 1.3900 . ?
C26A C31A 1.3900 . ?
C27A H27A 0.9500 . ?
C27A C28A 1.3900 . ?
C28A H28A 0.9500 . ?
C28A C29A 1.3900 . ?
C29A H29A 0.9500 . ?
C29A C30A 1.3900 . ?
C30A H30A 0.9500 . ?
C30A C31A 1.3900 . ?
C31A H31A 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
C17 Sb1A C11 84.7(4) . . ?
C26A Sb1A C17 93.3(7) . . ?
C26A Sb1A C11 100.9(10) . . ?
O6 S2 C33 104.9(6) . . ?
O5 S2 O6 111.6(5) . . ?
O5 S2 C33 101.8(7) . . ?
O4 S2 O6 120.6(9) . . ?
O4 S2 O5 108.2(10) . . ?
O4 S2 C33 108.1(8) . . ?
O1 S1 O2 108.4(6) . . ?
O1 S1 C32 104.2(7) . . ?
O2 S1 C32 98.6(8) . . ?
O3 S1 O1 124.6(10) . . ?
O3 S1 O2 110.4(11) . . ?
O3 S1 C32 107.4(10) . . ?
C13 C14 H14 121.5 . . ?
C15 C14 H14 121.5 . . ?
C15 C14 C13 117.0(10) . . ?
C12 N1 C8 120.8(8) . . ?
C12 N1 C7 122.4(12) . . ?
C8 N1 C7 116.8(11) . . ?
C5 C6 C7 121.4(11) . . ?
C1 C6 C5 117.9(10) . . ?
C1 C6 C7 120.7(12) . . ?
C14 C13 C10 118.5(10) . . ?
C17 C13 C14 117.8(9) . . ?
C17 C13 C10 123.7(11) . . ?
C15 N2 C16 124.0(8) . . ?
C15 N2 C18 120.9(9) . . ?
C16 N2 C18 115.1(9) . . ?
C14 C15 H15 119.7 . . ?
N2 C15 C14 120.6(10) . . ?
N2 C15 H15 119.7 . . ?
C11 C10 C13 119.6(10) . . ?
C11 C10 C9 118.2(9) . . ?
C9 C10 C13 122.2(10) . . ?
C24 C25 C18 118.9(10) . . ?
C24 C25 C20 119.2(10) . . ?
C20 C25 C18 122.0(11) . . ?
C13 C17 Sb1A 105.8(8) . . ?
C13 C17 H17 117.7 . . ?
C13 C17 C16 124.5(10) . . ?
C16 C17 Sb1A 129.5(8) . . ?
C16 C17 H17 117.7 . . ?
C25 C24 H24 119.5 . . ?
C23 C24 C25 121.0(12) . . ?
C23 C24 H24 119.5 . . ?
N1 C12 H12 118.9 . . ?
N1 C12 C11 122.2(11) . . ?
C11 C12 H12 118.9 . . ?
N2 C16 H16 122.1 . . ?
C17 C16 N2 115.7(9) . . ?
C17 C16 H16 122.1 . . ?
C10 C11 Sb1A 106.1(7) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 Sb1A 135.0(9) . . ?
C12 C11 C10 118.9(10) . . ?
C12 C11 H11 120.6 . . ?
C6 C5 H5 120.8 . . ?
C4 C5 C6 118.5(12) . . ?
C4 C5 H5 120.8 . . ?
N1 C8 H8 119.5 . . ?
N1 C8 C9 120.9(10) . . ?
C9 C8 H8 119.5 . . ?
N2 C18 H18A 109.7 . . ?
N2 C18 H18B 109.7 . . ?
C25 C18 N2 109.6(8) . . ?
C25 C18 H18A 109.7 . . ?
C25 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
C10 C9 H9 120.6 . . ?
C8 C9 C10 118.8(11) . . ?
C8 C9 H9 120.6 . . ?
C6 C1 H1 119.0 . . ?
C2 C1 C6 122.0(14) . . ?
C2 C1 H1 119.0 . . ?
C1 C2 H2 121.1 . . ?
C1 C2 C3 117.7(13) . . ?
C3 C2 H2 121.1 . . ?
C25 C20 H20 120.5 . . ?
C25 C20 C21 119.0(12) . . ?
C21 C20 H20 120.5 . . ?
C5 C4 H4 117.2 . . ?
C3 C4 C5 125.6(14) . . ?
C3 C4 H4 117.2 . . ?
F5 C33 S2 114.2(9) . . ?
F5 C33 F4 107.9(11) . . ?
F4 C33 S2 114.0(11) . . ?
F6 C33 S2 114.6(10) . . ?
F6 C33 F5 104.5(12) . . ?
F6 C33 F4 100.3(13) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.1(12) . . ?
C22 C21 H21 119.4 . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.3(12) . . ?
C4 C3 H3 120.8 . . ?
N1 C7 C6 112.0(8) . . ?
N1 C7 H7A 109.2 . . ?
N1 C7 H7B 109.2 . . ?
C6 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
F2 C32 S1 112.4(12) . . ?
F3 C32 S1 113.3(14) . . ?
F3 C32 F2 108.5(13) . . ?
F1 C32 S1 116.5(12) . . ?
F1 C32 F2 98.5(16) . . ?
F1 C32 F3 106.5(18) . . ?
C21 C22 H22 120.8 . . ?
C21 C22 C23 118.4(12) . . ?
C23 C22 H22 120.8 . . ?
C24 C23 C22 121.0(13) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C27A C26A Sb1A 124.1(11) . . ?
C27A C26A C31A 120.0 . . ?
C31A C26A Sb1A 115.7(11) . . ?
C26A C27A H27A 120.0 . . ?
C26A C27A C28A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C27A C28A C29A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C28A C29A C30A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C31A C30A C29A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C26A C31A H31A 120.0 . . ?
C30A C31A C26A 120.0 . . ?
C30A C31A H31A 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
Sb1A C17 C16 N2 172.3(7) . . . . ?
Sb1A C26A C27A C28A 174(3) . . . . ?
Sb1A C26A C31A C30A -174(2) . . . . ?
O1 S1 C32 F2 179.7(12) . . . . ?
O1 S1 C32 F3 -56.8(16) . . . . ?
O1 S1 C32 F1 67.3(17) . . . . ?
O6 S2 C33 F5 179.8(11) . . . . ?
O6 S2 C33 F4 55.2(12) . . . . ?
O6 S2 C33 F6 -59.7(14) . . . . ?
C14 C13 C10 C11 179.3(10) . . . . ?
C14 C13 C10 C9 -1.8(15) . . . . ?
C14 C13 C17 Sb1A -176.1(8) . . . . ?
C14 C13 C17 C16 0.0(15) . . . . ?
N1 C12 C11 Sb1A -179.5(8) . . . . ?
N1 C12 C11 C10 -0.3(17) . . . . ?
N1 C8 C9 C10 -3.3(18) . . . . ?
C6 C5 C4 C3 3.0(19) . . . . ?
C6 C1 C2 C3 1(2) . . . . ?
C13 C14 C15 N2 3.4(18) . . . . ?
C13 C10 C11 Sb1A -3.8(12) . . . . ?
C13 C10 C11 C12 176.7(10) . . . . ?
C13 C10 C9 C8 -175.0(10) . . . . ?
C13 C17 C16 N2 -2.9(15) . . . . ?
O5 S2 C33 F5 -63.8(13) . . . . ?
O5 S2 C33 F4 171.5(11) . . . . ?
O5 S2 C33 F6 56.7(14) . . . . ?
C15 C14 C13 C10 -177.7(10) . . . . ?
C15 C14 C13 C17 -0.1(15) . . . . ?
C15 N2 C16 C17 6.4(14) . . . . ?
C15 N2 C18 C25 -98.6(12) . . . . ?
C10 C13 C17 Sb1A 1.3(11) . . . . ?
C10 C13 C17 C16 177.4(10) . . . . ?
C25 C24 C23 C22 4(2) . . . . ?
C25 C20 C21 C22 -4(2) . . . . ?
C17 C13 C10 C11 1.9(15) . . . . ?
C17 C13 C10 C9 -179.2(11) . . . . ?
C24 C25 C18 N2 -117.2(10) . . . . ?
C24 C25 C20 C21 1.8(16) . . . . ?
C12 N1 C8 C9 0.9(16) . . . . ?
C12 N1 C7 C6 -74.3(15) . . . . ?
C16 N2 C15 C14 -6.8(16) . . . . ?
C16 N2 C18 C25 81.8(12) . . . . ?
C11 C10 C9 C8 3.9(15) . . . . ?
C5 C6 C1 C2 -2(2) . . . . ?
C5 C6 C7 N1 111.3(13) . . . . ?
C5 C4 C3 C2 -4(2) . . . . ?
C8 N1 C12 C11 1.0(15) . . . . ?
C8 N1 C7 C6 105.1(14) . . . . ?
C18 N2 C15 C14 173.7(10) . . . . ?
C18 N2 C16 C17 -174.1(9) . . . . ?
C18 C25 C24 C23 177.5(11) . . . . ?
C18 C25 C20 C21 -177.6(10) . . . . ?
O2 S1 C32 F2 68.2(14) . . . . ?
O2 S1 C32 F3 -168.4(15) . . . . ?
O2 S1 C32 F1 -44.3(17) . . . . ?
C9 C10 C11 Sb1A 177.2(9) . . . . ?
C9 C10 C11 C12 -2.2(15) . . . . ?
C1 C6 C5 C4 0.0(15) . . . . ?
C1 C6 C7 N1 -71.8(18) . . . . ?
C1 C2 C3 C4 2(2) . . . . ?
C20 C25 C24 C23 -2.0(17) . . . . ?
C20 C25 C18 N2 62.2(14) . . . . ?
C20 C21 C22 C23 6(2) . . . . ?
C21 C22 C23 C24 -6(2) . . . . ?
C7 N1 C12 C11 -179.6(10) . . . . ?
C7 N1 C8 C9 -178.6(10) . . . . ?
C7 C6 C5 C4 176.9(10) . . . . ?
C7 C6 C1 C2 -178.9(13) . . . . ?
O4 S2 C33 F5 50.0(15) . . . . ?
O4 S2 C33 F4 -74.7(15) . . . . ?
O4 S2 C33 F6 170.4(15) . . . . ?
O3 S1 C32 F2 -46.4(17) . . . . ?
O3 S1 C32 F3 77.0(18) . . . . ?
O3 S1 C32 F1 -158.9(17) . . . . ?
C26A C27A C28A C29A 0.0 . . . . ?
C27A C26A C31A C30A 0.0 . . . . ?
C27A C28A C29A C30A 0.0 . . . . ?
C28A C29A C30A C31A 0.0 . . . . ?
C29A C30A C31A C26A 0.0 . . . . ?
C31A C26A C27A C28A 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.50(3)
2 0.50(3)

