# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_3ta
_database_code_depnum_ccdc_archive 'CCDC 2365765'
loop_
_audit_author_name
_audit_author_address
'Jincan Zhao'
;Hebei University
China
;
_audit_update_record             
;
2024-06-26 deposited with the CCDC.	2024-06-28 downloaded from the CCDC.
;
_audit_creation_date             2024-06-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H24 F3 N O3 S, C H Cl3'
_chemical_formula_sum            'C31 H25 Cl3 F3 N O3 S'
_chemical_formula_weight         654.93
_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'
Cl Cl 0.1484 0.1585 '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'

_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                   14.756(7)
_cell_length_b                   13.906(7)
_cell_length_c                   15.357(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.020(17)
_cell_angle_gamma                90
_cell_volume                     3120(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6488
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      21.902
_cell_measurement_theta_min      2.316
_shelx_estimated_absorpt_T_max   0.846
_shelx_estimated_absorpt_T_min   0.808
_exptl_absorpt_coefficient_mu    0.411
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1300 before and 0.0649 after correction.
The Ratio of minimum to maximum transmission is 0.9136.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.42
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1057
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            42473
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.111
_diffrn_reflns_theta_min         1.984
_diffrn_ambient_temperature      299.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3791
_reflns_number_total             7344
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         7344
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1814
_refine_ls_R_factor_gt           0.0949
_refine_ls_restrained_S_all      1.046
_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)+(0.1235P)²+3.5366P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2367
_refine_ls_wR_factor_ref         0.2895
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl1B-Cl3B
 3 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Cl1B) = Uanis(Cl1A) = Uanis(Cl3A) = Uanis(Cl3B) = Uanis(Cl2A) =
Uanis(Cl2B)
4. Others
 Sof(F2B)=Sof(F3B)=Sof(F1B)=1-FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=FVAR(1)
 Sof(H31A)=Sof(Cl3B)=Sof(Cl2B)=Sof(Cl1B)=1-FVAR(2)
 Sof(Cl1A)=Sof(Cl3A)=Sof(Cl2A)=Sof(H31)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C31(H31A), C31(H31)
5.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
5.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C13(H13), C16(H16), C26(H26), C25(H25), C4(H4), C18(H18), C29(H29),
 C14(H14), C19(H19), C15(H15), C6(H6), C21(H21), C3(H3), C28(H28), C7(H7)
5.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.39911(8) 0.58831(9) 0.37353(7) 0.0566(4) Uani 1 1 d . . . . .
O1 O 0.3766(2) 0.5415(3) 0.4507(2) 0.0910(13) Uani 1 1 d . . . . .
Cl1A Cl -0.0083(5) 0.8758(4) -0.1911(4) 0.1484(8) Uani 0.709(4) 1 d . . P A 1
O2 O 0.4130(2) 0.6908(2) 0.3751(2) 0.0809(11) Uani 1 1 d . . . . .
Cl3A Cl 0.1166(3) 0.9906(3) -0.0626(3) 0.1484(8) Uani 0.709(4) 1 d . . P A 1
O3 O 0.5691(2) 0.8151(2) 0.2298(2) 0.0669(9) Uani 1 1 d . . . . .
N1 N 0.5851(2) 0.6661(2) 0.2958(2) 0.0448(8) Uani 1 1 d . . . . .
Cl2A Cl 0.0859(3) 0.7858(3) -0.0481(2) 0.1484(8) Uani 0.709(4) 1 d . . P A 1
C8 C 0.4997(3) 0.5276(3) 0.3513(2) 0.0453(9) Uani 1 1 d . . . . .
H8A H 0.542086 0.526373 0.405585 0.054 Uiso 1 1 calc R . . . .
H8B H 0.482828 0.461390 0.337170 0.054 Uiso 1 1 calc R . . . .
C10 C 0.5502(3) 0.7292(3) 0.2308(2) 0.0463(9) Uani 1 1 d . . . . .
C9 C 0.5526(3) 0.5647(3) 0.2787(2) 0.0412(9) Uani 1 1 d . . . . .
C17 C 0.6358(3) 0.5008(3) 0.2721(2) 0.0447(9) Uani 1 1 d . . . . .
C12 C 0.4929(3) 0.5774(3) 0.1908(2) 0.0436(9) Uani 1 1 d . . . . .
C11 C 0.4924(3) 0.6724(3) 0.1645(2) 0.0469(9) Uani 1 1 d . . . . .
C5 C 0.3107(3) 0.5633(3) 0.2874(3) 0.0498(10) Uani 1 1 d . . . . .
C24 C 0.6501(3) 0.6936(3) 0.3700(2) 0.0459(9) Uani 1 1 d . . . . .
C22 C 0.6766(4) 0.5000(3) 0.1962(3) 0.0660(13) Uani 1 1 d . . . . .
H22 H 0.647846 0.531808 0.146592 0.079 Uiso 1 1 calc R . . . .
C13 C 0.4445(3) 0.5078(3) 0.1386(2) 0.0512(10) Uani 1 1 d . . . . .
H13 H 0.444618 0.443692 0.155896 0.061 Uiso 1 1 calc R . . . .
C16 C 0.4440(3) 0.7019(3) 0.0848(3) 0.0564(11) Uani 1 1 d . . . . .
H16 H 0.443769 0.765955 0.067380 0.068 Uiso 1 1 calc R . . . .
C26 C 0.6834(4) 0.7596(4) 0.5143(3) 0.0806(16) Uani 1 1 d . . . . .
H26 H 0.662543 0.786353 0.563349 0.097 Uiso 1 1 calc R . . . .
C20 C 0.8021(3) 0.4039(3) 0.2641(4) 0.0685(13) Uani 1 1 d . . . . .
C27 C 0.7747(3) 0.7471(3) 0.5140(3) 0.0594(11) Uani 1 1 d . . . . .
C25 C 0.6214(4) 0.7330(4) 0.4428(3) 0.0745(15) Uani 1 1 d . . . . .
H25 H 0.559218 0.742055 0.444202 0.089 Uiso 1 1 calc R . . . .
C4 C 0.2738(3) 0.4716(4) 0.2772(3) 0.0651(12) Uani 1 1 d . . . . .
H4 H 0.296725 0.422497 0.315093 0.078 Uiso 1 1 calc R . . . .
C18 C 0.6793(4) 0.4479(4) 0.3427(3) 0.0662(13) Uani 1 1 d . . . . .
H18 H 0.652864 0.443862 0.394130 0.079 Uiso 1 1 calc R . . . .
C29 C 0.7416(3) 0.6830(4) 0.3677(3) 0.0725(14) Uani 1 1 d . . . . .
H29 H 0.762098 0.657740 0.317851 0.087 Uiso 1 1 calc R . . . .
C14 C 0.3959(3) 0.5383(3) 0.0592(3) 0.0606(12) Uani 1 1 d . . . . .
H14 H 0.362114 0.493474 0.023249 0.073 Uiso 1 1 calc R . . . .
C19 C 0.7611(4) 0.4013(4) 0.3377(4) 0.0810(16) Uani 1 1 d . . . . .
H19 H 0.788912 0.367177 0.386305 0.097 Uiso 1 1 calc R . . . .
C15 C 0.3962(3) 0.6329(4) 0.0322(3) 0.0648(13) Uani 1 1 d . . . . .
H15 H 0.363897 0.650378 -0.021878 0.078 Uiso 1 1 calc R . . . .
C6 C 0.2771(3) 0.6362(3) 0.2308(3) 0.0620(12) Uani 1 1 d . . . . .
H6 H 0.302159 0.697653 0.236482 0.074 Uiso 1 1 calc R . . . .
C21 C 0.7581(4) 0.4538(4) 0.1918(4) 0.0746(14) Uani 1 1 d . . . . .
H21 H 0.784107 0.455957 0.140015 0.089 Uiso 1 1 calc R . . . .
C30 C 0.8430(5) 0.7758(5) 0.5915(4) 0.0815(16) Uani 1 1 d . . . . .
C3 C 0.2035(4) 0.4537(4) 0.2112(4) 0.0841(16) Uani 1 1 d . . . . .
H3 H 0.179497 0.391949 0.204019 0.101 Uiso 1 1 calc R . . . .
C28 C 0.8042(4) 0.7096(4) 0.4394(3) 0.0789(15) Uani 1 1 d . . . . .
H28 H 0.866480 0.702306 0.437317 0.095 Uiso 1 1 calc R . . . .
C23 C 0.8946(4) 0.3566(5) 0.2609(5) 0.106(2) Uani 1 1 d . . . . .
H23A H 0.930207 0.358899 0.318142 0.160 Uiso 1 1 calc GR . . . .
H23B H 0.926391 0.390165 0.219621 0.160 Uiso 1 1 calc GR . . . .
H23C H 0.885665 0.290766 0.242757 0.160 Uiso 1 1 calc GR . . . .
C2 C 0.1677(4) 0.5263(5) 0.1550(4) 0.0871(18) Uani 1 1 d . . . . .
C7 C 0.2057(4) 0.6159(5) 0.1658(3) 0.0831(17) Uani 1 1 d . . . . .
H7 H 0.182360 0.664923 0.127926 0.100 Uiso 1 1 calc R . . . .
C31 C 0.0943(6) 0.8868(6) -0.1188(5) 0.120(2) Uani 1 1 d . . . . .
H31A H 0.141591 0.920324 -0.145923 0.144 Uiso 0.291(4) 1 calc R . P A 2
H31 H 0.144941 0.874700 -0.152305 0.144 Uiso 0.709(4) 1 calc R . P A 1
C1 C 0.0884(5) 0.5074(7) 0.0826(5) 0.153(4) Uani 1 1 d . . . . .
H1A H 0.091262 0.442223 0.062655 0.229 Uiso 1 1 calc GR . . . .
H1B H 0.092318 0.550522 0.034466 0.229 Uiso 1 1 calc GR . . . .
H1C H 0.031647 0.517624 0.105079 0.229 Uiso 1 1 calc GR . . . .
F1A F 0.8420(16) 0.8666(11) 0.6073(18) 0.160(11) Uani 0.55(3) 1 d . . P B 1
F2A F 0.837(2) 0.732(3) 0.6622(11) 0.184(13) Uani 0.55(3) 1 d . . P B 1
F3A F 0.9303(8) 0.763(2) 0.5789(13) 0.128(7) Uani 0.55(3) 1 d . . P B 1
F2B F 0.899(2) 0.707(2) 0.6162(19) 0.135(10) Uani 0.45(3) 1 d . . P B 2
F3B F 0.881(3) 0.852(3) 0.5824(15) 0.191(17) Uani 0.45(3) 1 d . . P B 2
F1B F 0.8000(12) 0.785(2) 0.6631(10) 0.116(8) Uani 0.45(3) 1 d . . P B 2
Cl3B Cl 0.0688(8) 0.9721(7) -0.0324(6) 0.1484(8) Uani 0.291(4) 1 d D . P A 2
Cl2B Cl 0.1514(8) 0.7930(7) -0.0673(6) 0.1484(8) Uani 0.291(4) 1 d . . P A 2
Cl1B Cl -0.0042(13) 0.9033(9) -0.1950(9) 0.1484(8) Uani 0.291(4) 1 d D . 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
S1 O1 1.430(4) . ?
S1 O2 1.440(4) . ?
S1 C8 1.782(4) . ?
S1 C5 1.758(4) . ?
Cl1A C31 1.755(10) . ?
Cl3A C31 1.690(8) . ?
O3 C10 1.228(5) . ?
N1 C10 1.375(5) . ?
N1 C9 1.500(5) . ?
N1 C24 1.436(5) . ?
Cl2A C31 1.790(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.537(5) . ?
C10 C11 1.464(6) . ?
C9 C17 1.531(6) . ?
C9 C12 1.516(5) . ?
C17 C22 1.385(6) . ?
C17 C18 1.390(6) . ?
C12 C11 1.380(5) . ?
C12 C13 1.390(6) . ?
C11 C16 1.391(6) . ?
C5 C4 1.387(6) . ?
C5 C6 1.382(6) . ?
C24 C25 1.363(6) . ?
C24 C29 1.365(6) . ?
C22 H22 0.9300 . ?
C22 C21 1.374(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.391(6) . ?
C16 H16 0.9300 . ?
C16 C15 1.383(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.359(7) . ?
C26 C25 1.378(7) . ?
C20 C19 1.355(7) . ?
C20 C21 1.391(7) . ?
C20 C23 1.523(8) . ?
C27 C30 1.502(7) . ?
C27 C28 1.383(6) . ?
C25 H25 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.368(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.382(7) . ?
C29 H29 0.9300 . ?
C29 C28 1.384(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.379(6) . ?
C19 H19 0.9300 . ?
C15 H15 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.375(7) . ?
C21 H21 0.9300 . ?
C30 F1A 1.286(14) . ?
C30 F2A 1.257(13) . ?
C30 F3A 1.342(14) . ?
C30 F2B 1.282(15) . ?
C30 F3B 1.214(18) . ?
C30 F1B 1.349(16) . ?
C3 H3 0.9300 . ?
C3 C2 1.384(9) . ?
C28 H28 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C2 C7 1.368(9) . ?
C2 C1 1.520(8) . ?
C7 H7 0.9300 . ?
C31 H31A 0.9800 . ?
C31 H31 0.9800 . ?
C31 Cl3B 1.856(12) . ?
C31 Cl2B 1.689(13) . ?
C31 Cl1B 1.749(19) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 O2 119.0(2) . . ?
O1 S1 C8 103.8(2) . . ?
O1 S1 C5 107.4(2) . . ?
O2 S1 C8 110.6(2) . . ?
O2 S1 C5 107.3(2) . . ?
C5 S1 C8 108.20(19) . . ?
C10 N1 C9 113.3(3) . . ?
C10 N1 C24 123.2(3) . . ?
C24 N1 C9 123.5(3) . . ?
S1 C8 H8A 107.3 . . ?
S1 C8 H8B 107.3 . . ?
H8A C8 H8B 106.9 . . ?
C9 C8 S1 120.1(3) . . ?
C9 C8 H8A 107.3 . . ?
C9 C8 H8B 107.3 . . ?
O3 C10 N1 124.6(4) . . ?
O3 C10 C11 128.9(4) . . ?
N1 C10 C11 106.4(3) . . ?
N1 C9 C8 111.8(3) . . ?
N1 C9 C17 108.5(3) . . ?
N1 C9 C12 100.2(3) . . ?
C17 C9 C8 110.2(3) . . ?
C12 C9 C8 113.2(3) . . ?
C12 C9 C17 112.4(3) . . ?
C22 C17 C9 120.4(3) . . ?
C22 C17 C18 116.5(4) . . ?
C18 C17 C9 122.9(3) . . ?
C11 C12 C9 110.5(3) . . ?
C11 C12 C13 121.1(4) . . ?
C13 C12 C9 128.4(3) . . ?
C12 C11 C10 109.5(3) . . ?
C12 C11 C16 121.4(4) . . ?
C16 C11 C10 129.1(4) . . ?
C4 C5 S1 120.4(3) . . ?
C6 C5 S1 119.5(4) . . ?
C6 C5 C4 120.2(4) . . ?
C25 C24 N1 120.6(4) . . ?
C25 C24 C29 119.1(4) . . ?
C29 C24 N1 120.3(4) . . ?
C17 C22 H22 119.0 . . ?
C21 C22 C17 122.1(5) . . ?
C21 C22 H22 119.0 . . ?
C12 C13 H13 121.5 . . ?
C12 C13 C14 117.0(4) . . ?
C14 C13 H13 121.5 . . ?
C11 C16 H16 121.1 . . ?
C15 C16 C11 117.8(4) . . ?
C15 C16 H16 121.1 . . ?
C27 C26 H26 119.6 . . ?
C27 C26 C25 120.7(4) . . ?
C25 C26 H26 119.6 . . ?
C19 C20 C21 117.8(5) . . ?
C19 C20 C23 121.5(5) . . ?
C21 C20 C23 120.7(5) . . ?
C26 C27 C30 121.2(5) . . ?
C26 C27 C28 118.5(4) . . ?
C28 C27 C30 120.2(5) . . ?
C24 C25 C26 120.9(5) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C5 C4 H4 120.1 . . ?
C3 C4 C5 119.8(5) . . ?
C3 C4 H4 120.1 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.1(4) . . ?
C19 C18 H18 119.5 . . ?
C24 C29 H29 119.9 . . ?
C24 C29 C28 120.2(4) . . ?
C28 C29 H29 119.9 . . ?
C13 C14 H14 118.9 . . ?
C15 C14 C13 122.1(4) . . ?
C15 C14 H14 118.9 . . ?
C20 C19 C18 121.9(5) . . ?
C20 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C16 C15 H15 119.7 . . ?
C14 C15 C16 120.6(4) . . ?
C14 C15 H15 119.7 . . ?
C5 C6 H6 120.7 . . ?
C7 C6 C5 118.5(5) . . ?
C7 C6 H6 120.7 . . ?
C22 C21 C20 120.5(5) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
F1A C30 C27 112.7(9) . . ?
F1A C30 F3A 101.4(11) . . ?
F2A C30 C27 115.9(8) . . ?
F2A C30 F1A 107.8(16) . . ?
F2A C30 F3A 104.1(13) . . ?
F3A C30 C27 113.6(7) . . ?
F2B C30 C27 111.5(8) . . ?
F2B C30 F1B 100.5(15) . . ?
F3B C30 C27 114.3(11) . . ?
F3B C30 F2B 112.9(17) . . ?
F3B C30 F1B 107(2) . . ?
F1B C30 C27 109.3(9) . . ?
C4 C3 H3 119.6 . . ?
C4 C3 C2 120.9(5) . . ?
C2 C3 H3 119.6 . . ?
C27 C28 C29 120.5(5) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C3 C2 C1 121.2(7) . . ?
C7 C2 C3 118.4(5) . . ?
C7 C2 C1 120.4(7) . . ?
C6 C7 H7 118.9 . . ?
C2 C7 C6 122.3(5) . . ?
C2 C7 H7 118.9 . . ?
Cl1A C31 Cl2A 100.9(5) . . ?
Cl1A C31 H31 107.8 . . ?
Cl3A C31 Cl1A 119.2(6) . . ?
Cl3A C31 Cl2A 112.7(4) . . ?
Cl3A C31 H31 107.8 . . ?
Cl2A C31 H31 107.8 . . ?
Cl3B C31 H31A 103.1 . . ?
Cl2B C31 H31A 103.1 . . ?
Cl2B C31 Cl3B 107.2(6) . . ?
Cl2B C31 Cl1B 136.8(7) . . ?
Cl1B C31 H31A 103.1 . . ?
Cl1B C31 Cl3B 99.4(8) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

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 C8 C9 N1 59.3(4) . . . . ?
S1 C8 C9 C17 -179.9(3) . . . . ?
S1 C8 C9 C12 -53.0(4) . . . . ?
S1 C5 C4 C3 178.4(4) . . . . ?
S1 C5 C6 C7 -177.6(4) . . . . ?
O1 S1 C8 C9 -172.8(3) . . . . ?
O1 S1 C5 C4 -42.3(4) . . . . ?
O1 S1 C5 C6 136.5(4) . . . . ?
O2 S1 C8 C9 -44.0(4) . . . . ?
O2 S1 C5 C4 -171.4(4) . . . . ?
O2 S1 C5 C6 7.4(4) . . . . ?
O3 C10 C11 C12 177.5(4) . . . . ?
O3 C10 C11 C16 -0.8(7) . . . . ?
N1 C10 C11 C12 0.4(4) . . . . ?
N1 C10 C11 C16 -177.8(4) . . . . ?
N1 C9 C17 C22 -77.8(4) . . . . ?
N1 C9 C17 C18 96.2(5) . . . . ?
N1 C9 C12 C11 -0.6(4) . . . . ?
N1 C9 C12 C13 178.3(4) . . . . ?
N1 C24 C25 C26 180.0(5) . . . . ?
N1 C24 C29 C28 180.0(5) . . . . ?
C8 S1 C5 C4 69.2(4) . . . . ?
C8 S1 C5 C6 -112.0(4) . . . . ?
C8 C9 C17 C22 159.4(4) . . . . ?
C8 C9 C17 C18 -26.5(5) . . . . ?
C8 C9 C12 C11 118.6(4) . . . . ?
C8 C9 C12 C13 -62.5(5) . . . . ?
C10 N1 C9 C8 -119.3(4) . . . . ?
C10 N1 C9 C17 118.9(3) . . . . ?
C10 N1 C9 C12 0.9(4) . . . . ?
C10 N1 C24 C25 84.6(5) . . . . ?
C10 N1 C24 C29 -93.7(5) . . . . ?
C10 C11 C16 C15 178.0(4) . . . . ?
C9 N1 C10 O3 -178.1(4) . . . . ?
C9 N1 C10 C11 -0.9(4) . . . . ?
C9 N1 C24 C25 -99.0(5) . . . . ?
C9 N1 C24 C29 82.7(5) . . . . ?
C9 C17 C22 C21 171.1(5) . . . . ?
C9 C17 C18 C19 -171.3(5) . . . . ?
C9 C12 C11 C10 0.1(4) . . . . ?
C9 C12 C11 C16 178.5(4) . . . . ?
C9 C12 C13 C14 -178.7(4) . . . . ?
C17 C9 C12 C11 -115.7(4) . . . . ?
C17 C9 C12 C13 63.2(5) . . . . ?
C17 C22 C21 C20 1.3(8) . . . . ?
C17 C18 C19 C20 -0.8(9) . . . . ?
C12 C9 C17 C22 32.1(5) . . . . ?
C12 C9 C17 C18 -153.8(4) . . . . ?
C12 C11 C16 C15 0.0(6) . . . . ?
C12 C13 C14 C15 0.9(7) . . . . ?
C11 C12 C13 C14 0.0(6) . . . . ?
C11 C16 C15 C14 0.9(7) . . . . ?
C5 S1 C8 C9 73.2(3) . . . . ?
C5 C4 C3 C2 -0.9(8) . . . . ?
C5 C6 C7 C2 -0.6(8) . . . . ?
C24 N1 C10 O3 -1.3(6) . . . . ?
C24 N1 C10 C11 175.9(3) . . . . ?
C24 N1 C9 C8 63.9(5) . . . . ?
C24 N1 C9 C17 -57.9(4) . . . . ?
C24 N1 C9 C12 -175.8(3) . . . . ?
C24 C29 C28 C27 0.1(9) . . . . ?
C22 C17 C18 C19 3.0(7) . . . . ?
C13 C12 C11 C10 -178.8(4) . . . . ?
C13 C12 C11 C16 -0.4(6) . . . . ?
C13 C14 C15 C16 -1.4(8) . . . . ?
C26 C27 C30 F1A -62.6(18) . . . . ?
C26 C27 C30 F2A 62(3) . . . . ?
C26 C27 C30 F3A -177.2(19) . . . . ?
C26 C27 C30 F2B 129(3) . . . . ?
C26 C27 C30 F3B -102(3) . . . . ?
C26 C27 C30 F1B 18.6(15) . . . . ?
C26 C27 C28 C29 -1.8(8) . . . . ?
C27 C26 C25 C24 0.0(9) . . . . ?
C25 C24 C29 C28 1.6(8) . . . . ?
C25 C26 C27 C30 180.0(6) . . . . ?
C25 C26 C27 C28 1.8(9) . . . . ?
C4 C5 C6 C7 1.1(7) . . . . ?
C4 C3 C2 C7 1.4(9) . . . . ?
C4 C3 C2 C1 -178.8(6) . . . . ?
C18 C17 C22 C21 -3.3(7) . . . . ?
C29 C24 C25 C26 -1.7(8) . . . . ?
C19 C20 C21 C22 1.1(8) . . . . ?
C6 C5 C4 C3 -0.4(7) . . . . ?
C21 C20 C19 C18 -1.3(9) . . . . ?
C30 C27 C28 C29 179.9(6) . . . . ?
C3 C2 C7 C6 -0.6(9) . . . . ?
C28 C27 C30 F1A 115.6(18) . . . . ?
C28 C27 C30 F2A -120(3) . . . . ?
C28 C27 C30 F3A 1(2) . . . . ?
C28 C27 C30 F2B -53(3) . . . . ?
C28 C27 C30 F3B 77(3) . . . . ?
C28 C27 C30 F1B -163.2(14) . . . . ?
C23 C20 C19 C18 176.9(6) . . . . ?
C23 C20 C21 C22 -177.1(5) . . . . ?
C1 C2 C7 C6 179.6(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
