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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1a
_database_code_depnum_ccdc_archive 'CCDC 2529636'
loop_
_audit_author_name
_audit_author_address
'Bin Rao'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2026-02-08 deposited with the CCDC.	2026-03-18 downloaded from the CCDC.
;
_audit_creation_date             2026-01-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_chemical_formula_moiety         'C24 H10 Cl8 N'
_chemical_formula_sum            'C24 H10 Cl8 N'
_chemical_formula_weight         595.974
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cl 0.36456 0.70359 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.03110 0.01806 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        P-1
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   8.0726(9)
_cell_length_b                   11.5152(13)
_cell_length_c                   13.8359(16)
_cell_angle_alpha                77.165(5)
_cell_angle_beta                 86.376(4)
_cell_angle_gamma                71.324(4)
_cell_volume                     1187.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9517
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      68.32
_cell_measurement_theta_min      3.28
_exptl_absorpt_coefficient_mu    8.799
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5427
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1205 before and 0.0612 after correction.
The Ratio of minimum to maximum transmission is 0.7206.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_description       block
_exptl_crystal_F_000             601.107
_exptl_crystal_size_max          0.98
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.089
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.9977
_diffrn_reflns_Laue_measured_fraction_max 0.9917
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            40429
_diffrn_reflns_point_group_measured_fraction_full 0.9977
_diffrn_reflns_point_group_measured_fraction_max 0.9917
_diffrn_reflns_theta_full        67.6786
_diffrn_reflns_theta_max         68.50
_diffrn_reflns_theta_min         3.28
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.9977
_diffrn_measured_fraction_theta_max 0.9917
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                4028
_reflns_number_total             4326
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.4158
_refine_diff_density_min         -0.4651
_refine_diff_density_rms         0.0590
_refine_ls_d_res_high            0.8285
_refine_ls_d_res_low             13.4897
_refine_ls_goodness_of_fit_ref   1.0337
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    20
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0264
_refine_ls_restrained_S_all      1.0337
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0303P)²+0.9896P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0692
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C17(H17), C10(H10), C11(H11), C21(H21), C4(H4), C7(H7), C9(H9),
 C8(H8), C23(H23)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Cl3 Cl 0.33675(6) 0.57012(4) 0.40819(3) 0.02545(11) Uani 1.000000 .
Cl2 Cl 0.71626(6) 0.75941(4) 0.44230(3) 0.02410(11) Uani 1.000000 .
Cl8 Cl 0.61604(6) 0.96879(5) 0.17326(4) 0.02824(12) Uani 1.000000 .
Cl6 Cl 0.01269(6) 0.85851(5) 0.27464(4) 0.02851(12) Uani 1.000000 .
Cl1 Cl 0.41449(6) 0.67998(5) 0.12936(4) 0.03257(13) Uani 1.000000 .
Cl4 Cl 0.13537(7) 0.78421(5) 0.71980(4) 0.03569(13) Uani 1.000000 .
Cl7 Cl 0.02877(7) 1.22571(5) -0.03536(4) 0.03327(13) Uani 1.000000 .
Cl5 Cl 0.31855(7) 1.05222(4) 0.38728(4) 0.03137(12) Uani 1.000000 .
C5 C 0.8941(2) 0.54440(17) 0.24589(14) 0.0204(4) Uani 1.000000 .
C15 C 0.2459(2) 0.69018(18) 0.55674(14) 0.0237(4) Uani 1.000000 .
H15 H 0.2311(2) 0.61411(18) 0.59358(14) 0.0284(5) Uiso 1.000000 R
C1 C 0.4041(2) 0.81423(17) 0.30204(13) 0.0184(4) Uani 1.000000 .
C17 C 0.2254(2) 0.90680(18) 0.54510(14) 0.0240(4) Uani 1.000000 .
H17 H 0.1968(2) 0.97817(18) 0.57407(14) 0.0288(5) Uiso 1.000000 R
C10 C 1.3488(3) 0.3317(2) 0.27528(17) 0.0340(5) Uani 1.000000 .
H10 H 1.4333(3) 0.2902(2) 0.32677(17) 0.0407(6) Uiso 1.000000 R
C18 C 0.2864(2) 0.91256(17) 0.44874(14) 0.0211(4) Uani 1.000000 .
C20 C 0.1334(2) 0.94371(17) 0.20062(13) 0.0198(4) Uani 1.000000 .
C11 C 0.8750(2) 0.60057(17) 0.32724(13) 0.0197(4) Uani 1.000000 .
H11 H 0.9717(2) 0.58050(17) 0.37051(13) 0.0237(4) Uiso 1.000000 R
C13 C 0.3321(2) 0.80932(17) 0.40257(13) 0.0186(4) Uani 1.000000 .
C19 C 0.3132(2) 0.91403(17) 0.21933(13) 0.0183(4) Uani 1.000000 .
C21 C 0.0459(2) 1.03651(17) 0.12213(14) 0.0215(4) Uani 1.000000 .
H21 H -0.0752(2) 1.05274(17) 0.11117(14) 0.0258(5) Uiso 1.000000 R
C6 C 1.0678(2) 0.46054(17) 0.22249(14) 0.0216(4) Uani 1.000000 .
C2 C 0.5676(2) 0.71960(17) 0.28498(13) 0.0185(4) Uani 1.000000 .
C12 C 0.7173(2) 0.68501(17) 0.34553(13) 0.0185(4) Uani 1.000000 .
N1 N 1.1860(2) 0.40261(17) 0.29792(14) 0.0338(4) Uani 1.000000 .
C22 C 0.1381(2) 1.10497(17) 0.06016(14) 0.0223(4) Uani 1.000000 .
C14 C 0.3066(2) 0.69921(17) 0.46049(14) 0.0195(4) Uani 1.000000 .
C4 C 0.7478(2) 0.57202(18) 0.18620(14) 0.0226(4) Uani 1.000000 .
H4 H 0.7558(2) 0.53222(18) 0.13207(14) 0.0271(5) Uiso 1.000000 R
C3 C 0.5916(2) 0.65682(18) 0.20544(14) 0.0220(4) Uani 1.000000 .
C028 C 0.3985(2) 0.98746(18) 0.15261(14) 0.0206(4) Uani 1.000000 .
C16 C 0.2073(2) 0.79462(19) 0.59803(14) 0.0240(4) Uani 1.000000 .
C7 C 1.1040(3) 0.44871(19) 0.12734(15) 0.0268(4) Uani 1.000000 .
H7 H 1.0180(3) 0.48894(19) 0.07650(15) 0.0321(5) Uiso 1.000000 R
C9 C 1.3933(3) 0.3189(2) 0.17965(19) 0.0388(5) Uani 1.000000 .
H9 H 1.5078(3) 0.2711(2) 0.16443(19) 0.0466(6) Uiso 1.000000 R
C8 C 1.2679(3) 0.3772(2) 0.10690(18) 0.0412(6) Uani 1.000000 .
H8 H 1.2957(3) 0.3676(2) 0.04078(18) 0.0494(7) Uiso 1.000000 R
C23 C 0.3155(2) 1.08080(18) 0.07391(14) 0.0237(4) Uani 1.000000 .
H23 H 0.3783(2) 1.12738(18) 0.03020(14) 0.0285(5) Uiso 1.000000 R


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
Cl3 C14 1.7368(18) . ?
Cl2 C12 1.7408(18) . ?
Cl8 C028 1.7340(18) . ?
Cl6 C20 1.7323(18) . ?
Cl1 C3 1.7451(19) . ?
Cl4 C16 1.7382(19) . ?
Cl7 C22 1.7332(19) . ?
Cl5 C18 1.7346(19) . ?
C5 C11 1.395(3) . ?
C5 C6 1.489(3) . ?
C5 C4 1.394(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.383(3) . ?
C15 C16 1.383(3) . ?
C1 C13 1.469(3) . ?
C1 C19 1.466(3) . ?
C1 C2 1.463(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(3) . ?
C17 C16 1.383(3) . ?
C10 H10 0.9500 . ?
C10 N1 1.366(3) . ?
C10 C9 1.376(3) . ?
C18 C13 1.409(3) . ?
C20 C19 1.407(2) . ?
C20 C21 1.385(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(3) . ?
C13 C14 1.410(3) . ?
C19 C028 1.410(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(3) . ?
C6 N1 1.361(3) . ?
C6 C7 1.357(3) . ?
C2 C12 1.411(3) . ?
C2 C3 1.417(3) . ?
C22 C23 1.385(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.378(3) . ?
C028 C23 1.379(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.367(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.372(4) . ?
C8 H8 0.9500 . ?
C23 H23 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
C6 C5 C11 120.39(17) . . ?
C4 C5 C11 118.15(17) . . ?
C4 C5 C6 121.43(17) . . ?
C14 C15 H15 120.82(11) . . ?
C16 C15 H15 120.82(11) . . ?
C16 C15 C14 118.37(18) . . ?
C19 C1 C13 120.20(16) . . ?
C2 C1 C13 119.67(16) . . ?
C2 C1 C19 120.13(16) . . ?
C18 C17 H17 120.80(11) . . ?
C16 C17 H17 120.80(11) . . ?
C16 C17 C18 118.40(17) . . ?
N1 C10 H10 119.22(13) . . ?
C9 C10 H10 119.22(13) . . ?
C9 C10 N1 121.6(2) . . ?
C17 C18 Cl5 116.94(14) . . ?
C13 C18 Cl5 119.83(14) . . ?
C13 C18 C17 123.10(17) . . ?
C19 C20 Cl6 120.01(14) . . ?
C21 C20 Cl6 116.82(14) . . ?
C21 C20 C19 123.12(17) . . ?
H11 C11 C5 119.64(11) . . ?
C12 C11 C5 120.72(17) . . ?
C12 C11 H11 119.64(10) . . ?
C18 C13 C1 122.92(16) . . ?
C14 C13 C1 121.95(16) . . ?
C14 C13 C18 115.12(16) . . ?
C20 C19 C1 122.33(16) . . ?
C028 C19 C1 122.80(16) . . ?
C028 C19 C20 114.87(16) . . ?
H21 C21 C20 120.67(11) . . ?
C22 C21 C20 118.67(17) . . ?
C22 C21 H21 120.67(11) . . ?
N1 C6 C5 117.84(17) . . ?
C7 C6 C5 119.18(17) . . ?
C7 C6 N1 122.94(18) . . ?
C12 C2 C1 122.58(16) . . ?
C3 C2 C1 123.34(16) . . ?
C3 C2 C12 114.06(16) . . ?
C11 C12 Cl2 116.17(14) . . ?
C2 C12 Cl2 120.47(14) . . ?
C2 C12 C11 123.12(16) . . ?
C6 N1 C10 117.77(19) . . ?
C21 C22 Cl7 119.27(14) . . ?
C23 C22 Cl7 119.33(15) . . ?
C23 C22 C21 121.39(17) . . ?
C15 C14 Cl3 116.81(14) . . ?
C13 C14 Cl3 119.75(14) . . ?
C13 C14 C15 123.28(17) . . ?
H4 C4 C5 119.88(11) . . ?
C3 C4 C5 120.23(17) . . ?
C3 C4 H4 119.88(11) . . ?
C2 C3 Cl1 119.74(14) . . ?
C4 C3 Cl1 116.56(14) . . ?
C4 C3 C2 123.64(17) . . ?
C19 C028 Cl8 119.39(14) . . ?
C23 C028 Cl8 116.89(14) . . ?
C23 C028 C19 123.58(17) . . ?
C15 C16 Cl4 119.08(15) . . ?
C17 C16 Cl4 119.23(15) . . ?
C17 C16 C15 121.69(18) . . ?
H7 C7 C6 121.00(11) . . ?
C8 C7 C6 117.99(19) . . ?
C8 C7 H7 121.00(13) . . ?
H9 C9 C10 120.90(13) . . ?
C8 C9 C10 118.2(2) . . ?
C8 C9 H9 120.90(14) . . ?
C9 C8 C7 121.5(2) . . ?
H8 C8 C7 119.24(13) . . ?
H8 C8 C9 119.24(14) . . ?
C028 C23 C22 118.35(17) . . ?
H23 C23 C22 120.82(11) . . ?
H23 C23 C028 120.82(11) . . ?

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
Cl3 C14 C15 C16 -175.02(14) . . . . ?
Cl3 C14 C13 C1 -7.45(17) . . . . ?
Cl3 C14 C13 C18 173.53(14) . . . . ?
Cl2 C12 C11 C5 -174.19(13) . . . . ?
Cl2 C12 C2 C1 -2.54(17) . . . . ?
Cl2 C12 C2 C3 176.07(15) . . . . ?
Cl8 C028 C19 C1 -5.08(18) . . . . ?
Cl8 C028 C19 C20 174.91(14) . . . . ?
Cl8 C028 C23 C22 -174.87(14) . . . . ?
Cl6 C20 C19 C1 -1.68(17) . . . . ?
Cl6 C20 C19 C028 178.33(14) . . . . ?
Cl6 C20 C21 C22 -178.76(14) . . . . ?
Cl1 C3 C2 C1 -6.32(19) . . . . ?
Cl1 C3 C2 C12 175.08(15) . . . . ?
Cl1 C3 C4 C5 -177.53(14) . . . . ?
Cl4 C16 C15 C14 -178.63(14) . . . . ?
Cl4 C16 C17 C18 178.71(15) . . . . ?
Cl7 C22 C21 C20 -177.38(14) . . . . ?
Cl7 C22 C23 C028 177.58(15) . . . . ?
Cl5 C18 C17 C16 -176.57(14) . . . . ?
Cl5 C18 C13 C1 -1.27(18) . . . . ?
Cl5 C18 C13 C14 177.74(14) . . . . ?
C5 C11 C12 C2 0.1(2) . . . . ?
C5 C6 N1 C10 -176.18(18) . . . . ?
C5 C6 C7 C8 176.2(2) . . . . ?
C5 C4 C3 C2 -0.6(2) . . . . ?
C15 C14 C13 C1 177.26(17) . . . . ?
C15 C14 C13 C18 -1.8(2) . . . . ?
C15 C16 C17 C18 -1.0(2) . . . . ?
C1 C13 C18 C17 -177.17(17) . . . . ?
C1 C19 C20 C21 -179.14(17) . . . . ?
C1 C19 C028 C23 179.34(17) . . . . ?
C1 C2 C12 C11 -176.60(17) . . . . ?
C1 C2 C3 C4 176.80(18) . . . . ?
C17 C18 C13 C14 1.8(2) . . . . ?
C17 C16 C15 C14 1.0(2) . . . . ?
C10 N1 C6 C7 1.3(2) . . . . ?
C10 C9 C8 C7 1.6(3) . . . . ?
C18 C13 C1 C19 -52.5(2) . . . . ?
C18 C13 C1 C2 127.07(18) . . . . ?
C20 C19 C1 C13 -49.9(2) . . . . ?
C20 C19 C1 C2 130.61(18) . . . . ?
C20 C19 C028 C23 -0.7(2) . . . . ?
C20 C21 C22 C23 1.3(2) . . . . ?
C11 C5 C6 N1 24.7(2) . . . . ?
C11 C5 C6 C7 -152.92(18) . . . . ?
C11 C5 C4 C3 2.8(2) . . . . ?
C11 C12 C2 C3 2.0(2) . . . . ?
C13 C1 C19 C028 130.12(17) . . . . ?
C13 C1 C2 C12 -47.15(19) . . . . ?
C13 C1 C2 C3 134.37(17) . . . . ?
C13 C18 C17 C16 -0.6(2) . . . . ?
C13 C14 C15 C16 0.4(2) . . . . ?
C19 C1 C13 C14 128.61(17) . . . . ?
C19 C1 C2 C12 132.37(17) . . . . ?
C19 C1 C2 C3 -46.1(2) . . . . ?
C19 C20 C21 C22 -1.2(2) . . . . ?
C19 C028 C23 C22 0.8(2) . . . . ?
C21 C20 C19 C028 0.9(2) . . . . ?
C21 C22 C23 C028 -1.1(2) . . . . ?
C6 C5 C11 C12 175.59(16) . . . . ?
C6 C5 C4 C3 -175.36(17) . . . . ?
C6 N1 C10 C9 0.2(2) . . . . ?
C6 C7 C8 C9 -0.2(2) . . . . ?
C2 C1 C13 C14 -51.88(19) . . . . ?
C2 C1 C19 C028 -49.39(19) . . . . ?
C12 C11 C5 C4 -2.6(2) . . . . ?
C12 C2 C3 C4 -1.8(2) . . . . ?
N1 C10 C9 C8 -1.6(3) . . . . ?
N1 C6 C5 C4 -157.24(17) . . . . ?
N1 C6 C7 C8 -1.3(2) . . . . ?
C4 C5 C6 C7 25.2(2) . . . . ?


#===END
_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_2a
_database_code_depnum_ccdc_archive 'CCDC 2529638'
loop_
_audit_author_name
_audit_author_address
'Bin Rao'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2026-02-08 deposited with the CCDC.	2026-03-18 downloaded from the CCDC.
;
_audit_creation_date             2026-01-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C25 H13 Cl8 N), 2(C F3 O3 S), H2 O'
_chemical_formula_sum            'C52 H28 Cl16 F6 N2 O7 S2'
_chemical_formula_weight         1538.08
_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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        P-1
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.1074(3)
_cell_length_b                   16.1060(7)
_cell_length_c                   24.0635(10)
_cell_angle_alpha                80.449(2)
_cell_angle_beta                 87.704(2)
_cell_angle_gamma                84.824(2)
_cell_volume                     3085.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9868
_cell_measurement_temperature    150
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      2.79
_shelx_estimated_absorpt_T_max   0.731
_shelx_estimated_absorpt_T_min   0.644
_exptl_absorpt_coefficient_mu    7.775
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6013
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1086 before and 0.0664 after correction.
The Ratio of minimum to maximum transmission is 0.7984.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.062
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.043
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            42875
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.296
_diffrn_reflns_theta_min         2.792
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9257
_reflns_number_total             11140
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         2.241
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     844
_refine_ls_number_reflns         11140
_refine_ls_number_restraints     259
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0915
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0966P)²+23.3436P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2283
_refine_ls_wR_factor_ref         0.2362
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C51A-F6 = C51A-F4 = C51A-F5
 1.33 with sigma of 0.02
 S2-O4 = S2-O6 = S2-O5
 1.44 with sigma of 0.02
 C51A-S2
 1.82 with sigma of 0.02
 C51A-O6
 2.56 with sigma of 0.04
 C51A-O4
 2.58 with sigma of 0.04
 C51A-O5
 2.57 with sigma of 0.04
 S2-O6 \\sim S2A-O5A
 with sigma of 0.02
 C51A-F6 \\sim C51-F5A
 with sigma of 0.02
 C51A-O6 \\sim C51-O5A
 with sigma of 0.04
 S2-O4 \\sim S2-O6 \\sim S2-O5
 with sigma of 0.02
 C51A-O4 \\sim C51A-O6 \\sim C51A-O5
 with sigma of 0.04
 C51A-F4 \\sim C51-F4A
 with sigma of 0.02
 O4-O6 \\sim O6-O5 \\sim O4-O5
 with sigma of 0.04
 O4-O6 \\sim O4A-O5A
 with sigma of 0.04
 O6-O5 \\sim O5A-O6A
 with sigma of 0.04
 C51A-F5 \\sim C51-F6A
 with sigma of 0.02
 C51A-S2 \\sim C51-S2A
 with sigma of 0.02
 S2-O4 \\sim S2A-O4A
 with sigma of 0.02
 S2-O5 \\sim S2A-O6A
 with sigma of 0.02
 C51A-O4 \\sim C51-O4A
 with sigma of 0.04
 C51A-F6 \\sim C51A-F4 \\sim C51A-F5
 with sigma of 0.02
 F6-F4 \\sim F4-F5 \\sim F5-F6
 with sigma of 0.04
 C51A-O5 \\sim C51-O6A
 with sigma of 0.04
 S2-F6 \\sim S2-F4 \\sim S2-F5
 with sigma of 0.04
 F6-F4 \\sim F5A-F4A
 with sigma of 0.04
 F6-S2 \\sim F5A-S2A
 with sigma of 0.04
 F6-F5 \\sim F5A-F6A
 with sigma of 0.04
 F4-S2 \\sim F4A-S2A
 with sigma of 0.04
 F5-S2 \\sim F6A-S2A
 with sigma of 0.04
 F4-F5 \\sim F4A-F6A
 with sigma of 0.04
 O4-O5 \\sim O4A-O6A
 with sigma of 0.04
2. Rigid bond restraints
 O6, C51A, F6, F4, F5, S2, O4, O5
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 F4A, F5A, C51, F6A, S2A, O4A, O5A, O6A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O6) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 O6, C51A, F6, F4, F5, S2, O4, O5
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 O5A, F5A, C51, F4A, F6A, S2A, O4A, O6A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
5. Others
 Sof(F5A)=Sof(C51)=Sof(F4A)=Sof(F6A)=Sof(S2A)=Sof(O4A)=Sof(O5A)=Sof(O6A)=1-
 FVAR(1)
 Sof(C51A)=Sof(F6)=Sof(F4)=Sof(F5)=Sof(S2)=Sof(O4)=Sof(O6)=Sof(O5)=FVAR(1)
6.a Free rotating group:
 O7(H7A,H7B)
6.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C37(H37), C16(H16), C28(H28), C26(H26), C35(H35), C22(H22),
 C24(H24), C41(H41), C8(H8), C43(H43), C12(H12), C46(H46), C4(H4), C49(H49),
 C47(H47), C48(H48), C3(H3), C1(H1), C2(H2)
6.c Idealised Me refined as rotating group:
 C50(H50A,H50B,H50C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   mixed
_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
Cl5 Cl 0.8765(2) 0.15226(9) 0.78913(7) 0.0291(4) Uani 1 1 d . . . . .
Cl3 Cl 1.1334(2) 0.33621(10) 0.74510(7) 0.0295(4) Uani 1 1 d . . . . .
Cl14 Cl 1.1017(2) -0.25152(12) 0.91405(7) 0.0337(4) Uani 1 1 d . . . . .
Cl15 Cl 0.8627(2) -0.34268(10) 0.78746(8) 0.0339(4) Uani 1 1 d . . . . .
Cl2 Cl 0.7921(2) 0.42963(11) 0.92856(7) 0.0328(4) Uani 1 1 d . . . . .
Cl10 Cl 0.7703(2) -0.06890(11) 0.92812(7) 0.0353(4) Uani 1 1 d . . . . .
Cl12 Cl 0.4688(2) -0.21714(12) 0.83959(8) 0.0363(4) Uani 1 1 d . . . . .
Cl1 Cl 1.3275(2) 0.58110(11) 0.84578(8) 0.0348(4) Uani 1 1 d . . . . .
Cl7 Cl 1.1316(2) 0.22173(12) 0.90383(7) 0.0372(4) Uani 1 1 d . . . . .
Cl6 Cl 0.4782(2) 0.30986(12) 0.86221(8) 0.0347(4) Uani 1 1 d . . . . .
Cl13 Cl 0.6284(2) -0.42849(12) 1.02704(7) 0.0360(4) Uani 1 1 d . . . . .
Cl11 Cl 0.7026(2) -0.11498(11) 0.71088(7) 0.0375(4) Uani 1 1 d . . . . .
Cl4 Cl 0.6738(2) 0.48749(10) 0.77192(8) 0.0379(4) Uani 1 1 d . . . . .
Cl16 Cl 1.0877(2) -0.03921(10) 0.80679(9) 0.0390(4) Uani 1 1 d . . . . .
Cl9 Cl 0.3581(2) 0.13906(11) 0.79072(9) 0.0413(5) Uani 1 1 d . . . . .
S1 S 1.2654(3) -0.43084(12) 0.61359(8) 0.0398(5) Uani 1 1 d . . . . .
Cl8 Cl 0.6687(3) 0.07740(15) 1.03960(8) 0.0540(6) Uani 1 1 d . . . . .
F1 F 1.0850(9) -0.5588(4) 0.6161(3) 0.0753(18) Uani 1 1 d . . . . .
O3 O 1.2944(9) -0.4538(4) 0.6727(2) 0.0577(17) Uani 1 1 d . . . . .
C30 C 0.8036(8) 0.2615(4) 0.8837(3) 0.0215(13) Uani 1 1 d . . . . .
C13 C 0.8317(8) -0.1723(4) 0.8312(3) 0.0204(13) Uani 1 1 d . . . . .
C14 C 0.7831(8) -0.2348(4) 0.8791(3) 0.0217(13) Uani 1 1 d . . . . .
C18 C 0.5716(9) -0.3155(4) 0.9339(3) 0.0276(14) Uani 1 1 d . . . . .
H18 H 0.4594 -0.3285 0.9391 0.033 Uiso 1 1 calc R U . . .
C38 C 1.0977(8) 0.3989(4) 0.7971(3) 0.0220(13) Uani 1 1 d . . . . .
C39 C 0.7703(8) 0.3193(4) 0.7794(3) 0.0222(13) Uani 1 1 d . . . . .
C37 C 1.2064(8) 0.4591(4) 0.7986(3) 0.0223(13) Uani 1 1 d . . . . .
H37 H 1.2914 0.4680 0.7705 0.027 Uiso 1 1 calc R U . . .
C32 C 0.8483(8) 0.3215(4) 0.8333(3) 0.0199(13) Uani 1 1 d . . . . .
C20 C 0.7294(8) -0.0911(4) 0.8196(3) 0.0238(13) Uani 1 1 d . . . . .
C33 C 0.9658(8) 0.3845(4) 0.8366(3) 0.0213(13) Uani 1 1 d . . . . .
C44 C 0.7675(8) 0.2445(4) 0.7569(3) 0.0211(13) Uani 1 1 d . . . . .
O1 O 1.2292(10) -0.3422(4) 0.5951(3) 0.069(2) Uani 1 1 d . . . . .
C19 C 0.6200(8) -0.2568(4) 0.8884(3) 0.0223(13) Uani 1 1 d . . . . .
C34 C 0.9557(8) 0.4363(4) 0.8789(3) 0.0209(13) Uani 1 1 d . . . . .
C29 C 0.9241(8) 0.2134(4) 0.9190(3) 0.0237(13) Uani 1 1 d . . . . .
C31 C 0.6392(8) 0.2486(4) 0.8993(3) 0.0242(14) Uani 1 1 d . . . . .
C17 C 0.6901(9) -0.3543(4) 0.9713(3) 0.0255(14) Uani 1 1 d . . . . .
O2 O 1.3829(10) -0.4714(5) 0.5784(3) 0.073(2) Uani 1 1 d . . . . .
F2 F 1.0255(11) -0.4560(5) 0.5510(3) 0.099(3) Uani 1 1 d . . . . .
N2 N 0.5512(9) 0.3505(4) 0.5774(3) 0.0410(16) Uani 1 1 d . . . . .
C16 C 0.8524(9) -0.3356(4) 0.9647(3) 0.0272(15) Uani 1 1 d . . . . .
H16 H 0.9321 -0.3629 0.9910 0.033 Uiso 1 1 calc R U . . .
C15 C 0.8991(8) -0.2770(4) 0.9196(3) 0.0240(13) Uani 1 1 d . . . . .
C36 C 1.1907(8) 0.5062(4) 0.8413(3) 0.0234(13) Uani 1 1 d . . . . .
C28 C 0.8837(9) 0.1574(4) 0.9662(3) 0.0289(15) Uani 1 1 d . . . . .
H28 H 0.9681 0.1262 0.9892 0.035 Uiso 1 1 calc R U . . .
C27 C 0.7178(9) 0.1471(4) 0.9797(3) 0.0292(15) Uani 1 1 d . . . . .
C42 C 0.6089(9) 0.3131(4) 0.6785(3) 0.0274(14) Uani 1 1 d . . . . .
C26 C 0.5933(9) 0.1931(5) 0.9468(3) 0.0333(16) Uani 1 1 d . . . . .
H26 H 0.4799 0.1867 0.9566 0.040 Uiso 1 1 calc R U . . .
C35 C 1.0650(8) 0.4949(4) 0.8827(3) 0.0255(14) Uani 1 1 d . . . . .
H35 H 1.0558 0.5270 0.9126 0.031 Uiso 1 1 calc R U . . .
C22 C 0.5676(9) 0.0263(4) 0.8545(3) 0.0297(15) Uani 1 1 d . . . . .
H22 H 0.5360 0.0562 0.8847 0.036 Uiso 1 1 calc R U . . .
C24 C 0.5514(9) 0.0112(4) 0.7570(3) 0.0309(16) Uani 1 1 d . . . . .
H24 H 0.5089 0.0309 0.7205 0.037 Uiso 1 1 calc R U . . .
C21 C 0.6790(8) -0.0435(4) 0.8623(3) 0.0264(14) Uani 1 1 d . . . . .
C9 C 1.0892(8) -0.1292(4) 0.7765(3) 0.0267(14) Uani 1 1 d . . . . .
C11 C 1.0004(9) -0.2641(4) 0.7709(3) 0.0279(15) Uani 1 1 d . . . . .
C41 C 0.6100(9) 0.3894(4) 0.6984(3) 0.0285(15) Uani 1 1 d . . . . .
H41 H 0.5558 0.4396 0.6784 0.034 Uiso 1 1 calc R U . . .
C40 C 0.6898(9) 0.3915(4) 0.7472(3) 0.0269(14) Uani 1 1 d . . . . .
C8 C 1.2134(10) -0.1421(4) 0.7370(3) 0.0306(16) Uani 1 1 d . . . . .
H8 H 1.2863 -0.0993 0.7248 0.037 Uiso 1 1 calc R U . . .
C43 C 0.6879(9) 0.2401(4) 0.7082(3) 0.0272(14) Uani 1 1 d . . . . .
H43 H 0.6871 0.1877 0.6951 0.033 Uiso 1 1 calc R U . . .
C25 C 0.6615(9) -0.0578(5) 0.7663(3) 0.0285(15) Uani 1 1 d . . . . .
C12 C 1.1263(9) -0.2795(5) 0.7334(3) 0.0332(16) Uani 1 1 d . . . . .
H12 H 1.1409 -0.3320 0.7200 0.040 Uiso 1 1 calc R U . . .
C23 C 0.5024(9) 0.0522(4) 0.8019(3) 0.0292(15) Uani 1 1 d . . . . .
C10 C 0.9719(9) -0.1883(4) 0.7939(3) 0.0262(14) Uani 1 1 d . . . . .
C7 C 1.2329(9) -0.2167(5) 0.7150(3) 0.0289(15) Uani 1 1 d . . . . .
N1 N 1.3855(11) -0.1867(6) 0.6254(3) 0.062(2) Uani 1 1 d . . . . .
F3 F 0.9531(8) -0.4470(6) 0.6349(4) 0.116(3) Uani 1 1 d . . . . .
C45 C 0.5085(9) 0.3084(5) 0.6283(3) 0.0327(16) Uani 1 1 d . . . . .
C46 C 0.3720(10) 0.2624(6) 0.6330(3) 0.0421(19) Uani 1 1 d . . . . .
H46 H 0.3447 0.2301 0.6683 0.051 Uiso 1 1 calc R U . . .
C5 C 1.3748(10) -0.2339(5) 0.6764(3) 0.0384(18) Uani 1 1 d . . . . .
C4 C 1.4992(10) -0.2952(6) 0.6926(3) 0.044(2) Uani 1 1 d . . . . .
H4 H 1.4904 -0.3307 0.7281 0.052 Uiso 1 1 calc R U . . .
C49 C 0.4583(13) 0.3520(7) 0.5317(4) 0.056(3) Uani 1 1 d . . . . .
H49 H 0.4911 0.3817 0.4961 0.067 Uiso 1 1 calc R U . . .
C47 C 0.2748(12) 0.2624(7) 0.5877(4) 0.055(2) Uani 1 1 d . . . . .
H47 H 0.1814 0.2301 0.5912 0.066 Uiso 1 1 calc R U . . .
C50 C 0.7032(13) 0.3949(7) 0.5687(4) 0.058(3) Uani 1 1 d . . . . .
H50A H 0.7882 0.3649 0.5942 0.088 Uiso 1 1 calc R U . . .
H50B H 0.6795 0.4526 0.5765 0.088 Uiso 1 1 calc R U . . .
H50C H 0.7432 0.3966 0.5296 0.088 Uiso 1 1 calc R U . . .
C48 C 0.3158(13) 0.3102(7) 0.5371(4) 0.062(3) Uani 1 1 d . . . . .
H48 H 0.2460 0.3144 0.5057 0.074 Uiso 1 1 calc R U . . .
C52 C 1.0725(13) -0.4756(6) 0.6038(4) 0.056(2) Uani 1 1 d . . . . .
C3 C 1.6377(12) -0.3064(8) 0.6583(4) 0.064(3) Uani 1 1 d . . . . .
H3 H 1.7238 -0.3492 0.6696 0.077 Uiso 1 1 calc R U . . .
C1 C 1.5216(17) -0.1953(8) 0.5914(4) 0.075(3) Uani 1 1 d . . . . .
H1 H 1.5281 -0.1595 0.5560 0.090 Uiso 1 1 calc R U . . .
C2 C 1.6466(15) -0.2534(9) 0.6072(5) 0.074(3) Uani 1 1 d . . . . .
H2 H 1.7415 -0.2583 0.5831 0.089 Uiso 1 1 calc R U . . .
C6 C 1.240(2) -0.1260(9) 0.6049(5) 0.124(7) Uani 1 1 d . . . . .
H6A H 1.1393 -0.1443 0.6252 0.186 Uiso 1 1 calc R U . . .
H6B H 1.2282 -0.1249 0.5645 0.186 Uiso 1 1 calc R U . . .
H6C H 1.2590 -0.0693 0.6118 0.186 Uiso 1 1 calc R U . . .
C51A C 0.9333(19) 0.0498(10) 0.6018(7) 0.166(6) Uani 0.682(9) 1 d D U P A 1
F6 F 1.060(2) 0.0697(9) 0.5663(8) 0.211(9) Uani 0.682(9) 1 d D U P A 1
F4 F 0.913(2) -0.0332(9) 0.6026(10) 0.211(8) Uani 0.682(9) 1 d D U P A 1
F5 F 0.977(2) 0.0658(15) 0.6528(7) 0.236(9) Uani 0.682(9) 1 d D U P A 1
S2 S 0.7401(11) 0.1134(3) 0.57920(17) 0.116(3) Uani 0.682(9) 1 d D U P A 1
O4 O 0.802(2) 0.1961(6) 0.5733(6) 0.149(6) Uani 0.682(9) 1 d D U P A 1
O6 O 0.702(3) 0.0788(13) 0.5298(6) 0.175(6) Uani 0.682(9) 1 d D U P A 1
O5 O 0.6323(19) 0.0887(8) 0.6268(4) 0.093(4) Uani 0.682(9) 1 d D U P A 1
F5A F 0.894(4) 0.0325(14) 0.5266(10) 0.126(10) Uani 0.318(9) 1 d D U P A 2
C51 C 0.808(3) 0.0118(14) 0.5749(9) 0.140(9) Uani 0.318(9) 1 d D U P A 2
F4A F 0.806(4) -0.0726(14) 0.5878(10) 0.134(10) Uani 0.318(9) 1 d D U P A 2
F6A F 0.917(3) 0.028(2) 0.6150(14) 0.175(11) Uani 0.318(9) 1 d D U P A 2
S2A S 0.6121(19) 0.0689(8) 0.5833(4) 0.104(5) Uani 0.318(9) 1 d D U P A 2
O4A O 0.578(4) 0.1285(15) 0.5322(8) 0.131(11) Uani 0.318(9) 1 d D U P A 2
O5A O 0.479(3) 0.0159(18) 0.6048(11) 0.129(9) Uani 0.318(9) 1 d D U P A 2
O6A O 0.651(5) 0.115(2) 0.6285(12) 0.140(12) Uani 0.318(9) 1 d D U P A 2
O7 O 0.0097(10) 0.2451(6) 0.4768(4) 0.082(2) Uani 1 1 d G . . . .
H7A H -0.0749 0.2684 0.4571 0.123 Uiso 1 1 d G U . . .
H7B H -0.0335 0.2230 0.5090 0.123 Uiso 1 1 d G U . . .


_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
Cl5 C44 1.739(6) . ?
Cl3 C38 1.734(6) . ?
Cl14 C15 1.723(7) . ?
Cl15 C11 1.749(7) . ?
Cl2 C34 1.748(6) . ?
Cl10 C21 1.746(7) . ?
Cl12 C19 1.736(7) . ?
Cl1 C36 1.730(6) . ?
Cl7 C29 1.719(6) . ?
Cl6 C31 1.744(7) . ?
Cl13 C17 1.733(7) . ?
Cl11 C25 1.748(7) . ?
Cl4 C40 1.738(7) . ?
Cl16 C9 1.727(7) . ?
Cl9 C23 1.733(7) . ?
S1 O3 1.432(6) . ?
S1 O1 1.430(6) . ?
S1 O2 1.435(7) . ?
S1 C52 1.819(11) . ?
Cl8 C27 1.731(7) . ?
F1 C52 1.318(11) . ?
C30 C32 1.473(8) . ?
C30 C29 1.410(9) . ?
C30 C31 1.394(9) . ?
C13 C14 1.464(9) . ?
C13 C20 1.476(9) . ?
C13 C10 1.452(9) . ?
C14 C19 1.399(9) . ?
C14 C15 1.426(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(9) . ?
C18 C17 1.377(10) . ?
C38 C37 1.373(9) . ?
C38 C33 1.411(9) . ?
C39 C32 1.473(9) . ?
C39 C44 1.402(9) . ?
C39 C40 1.409(9) . ?
C37 H37 0.9500 . ?
C37 C36 1.370(9) . ?
C32 C33 1.466(9) . ?
C20 C21 1.407(9) . ?
C20 C25 1.419(10) . ?
C33 C34 1.415(8) . ?
C44 C43 1.376(9) . ?
C34 C35 1.368(9) . ?
C29 C28 1.377(9) . ?
C31 C26 1.391(10) . ?
C17 C16 1.373(10) . ?
F2 C52 1.319(11) . ?
N2 C45 1.345(10) . ?
N2 C49 1.353(11) . ?
N2 C50 1.470(12) . ?
C16 H16 0.9500 . ?
C16 C15 1.379(9) . ?
C36 C35 1.398(9) . ?
C28 H28 0.9500 . ?
C28 C27 1.389(10) . ?
C27 C26 1.388(11) . ?
C42 C41 1.392(10) . ?
C42 C43 1.388(10) . ?
C42 C45 1.500(10) . ?
C26 H26 0.9500 . ?
C35 H35 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.370(10) . ?
C22 C23 1.376(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.355(10) . ?
C24 C23 1.385(10) . ?
C9 C8 1.383(10) . ?
C9 C10 1.408(10) . ?
C11 C12 1.369(10) . ?
C11 C10 1.420(9) . ?
C41 H41 0.9500 . ?
C41 C40 1.369(10) . ?
C8 H8 0.9500 . ?
C8 C7 1.385(10) . ?
C43 H43 0.9500 . ?
C12 H12 0.9500 . ?
C12 C7 1.393(11) . ?
C7 C5 1.486(10) . ?
N1 C5 1.335(10) . ?
N1 C1 1.358(13) . ?
N1 C6 1.505(15) . ?
F3 C52 1.297(12) . ?
C45 C46 1.377(12) . ?
C46 H46 0.9500 . ?
C46 C47 1.370(12) . ?
C5 C4 1.366(11) . ?
C4 H4 0.9500 . ?
C4 C3 1.383(12) . ?
C49 H49 0.9500 . ?
C49 C48 1.380(15) . ?
C47 H47 0.9500 . ?
C47 C48 1.375(15) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C48 H48 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2 1.379(17) . ?
C1 H1 0.9500 . ?
C1 C2 1.338(17) . ?
C2 H2 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C51A F6 1.337(12) . ?
C51A F4 1.359(12) . ?
C51A F5 1.364(13) . ?
C51A S2 1.842(14) . ?
S2 O4 1.447(11) . ?
S2 O6 1.449(11) . ?
S2 O5 1.438(10) . ?
F5A C51 1.341(16) . ?
C51 F4A 1.344(16) . ?
C51 F6A 1.403(17) . ?
C51 S2A 1.78(2) . ?
S2A O4A 1.450(14) . ?
S2A O5A 1.459(15) . ?
S2A O6A 1.477(15) . ?
O7 H7A 0.8700 . ?
O7 H7B 0.8700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 S1 O2 114.1(5) . . ?
O3 S1 C52 104.4(5) . . ?
O1 S1 O3 114.4(4) . . ?
O1 S1 O2 114.6(5) . . ?
O1 S1 C52 103.8(4) . . ?
O2 S1 C52 103.7(5) . . ?
C29 C30 C32 122.2(6) . . ?
C31 C30 C32 122.1(6) . . ?
C31 C30 C29 115.8(6) . . ?
C14 C13 C20 118.2(5) . . ?
C10 C13 C14 122.8(6) . . ?
C10 C13 C20 119.1(6) . . ?
C19 C14 C13 122.4(6) . . ?
C19 C14 C15 115.5(6) . . ?
C15 C14 C13 122.1(6) . . ?
C19 C18 H18 120.8 . . ?
C17 C18 H18 120.8 . . ?
C17 C18 C19 118.4(6) . . ?
C37 C38 Cl3 116.9(5) . . ?
C37 C38 C33 123.2(6) . . ?
C33 C38 Cl3 119.8(5) . . ?
C44 C39 C32 122.3(6) . . ?
C44 C39 C40 115.0(6) . . ?
C40 C39 C32 122.7(6) . . ?
C38 C37 H37 120.4 . . ?
C36 C37 C38 119.1(6) . . ?
C36 C37 H37 120.4 . . ?
C39 C32 C30 119.3(6) . . ?
C33 C32 C30 120.9(5) . . ?
C33 C32 C39 119.7(5) . . ?
C21 C20 C13 122.2(6) . . ?
C21 C20 C25 114.0(6) . . ?
C25 C20 C13 123.5(6) . . ?
C38 C33 C32 122.4(5) . . ?
C38 C33 C34 114.5(6) . . ?
C34 C33 C32 123.1(6) . . ?
C39 C44 Cl5 119.9(5) . . ?
C43 C44 Cl5 116.7(5) . . ?
C43 C44 C39 123.4(6) . . ?
C14 C19 Cl12 120.7(5) . . ?
C18 C19 Cl12 116.1(5) . . ?
C18 C19 C14 123.1(6) . . ?
C33 C34 Cl2 119.7(5) . . ?
C35 C34 Cl2 116.4(5) . . ?
C35 C34 C33 123.8(6) . . ?
C30 C29 Cl7 120.6(5) . . ?
C28 C29 Cl7 116.7(5) . . ?
C28 C29 C30 122.7(6) . . ?
C30 C31 Cl6 120.2(5) . . ?
C26 C31 Cl6 116.2(5) . . ?
C26 C31 C30 123.3(7) . . ?
C18 C17 Cl13 117.8(5) . . ?
C16 C17 Cl13 120.7(5) . . ?
C16 C17 C18 121.5(6) . . ?
C45 N2 C49 121.3(8) . . ?
C45 N2 C50 121.6(7) . . ?
C49 N2 C50 117.1(8) . . ?
C17 C16 H16 120.2 . . ?
C17 C16 C15 119.7(6) . . ?
C15 C16 H16 120.2 . . ?
C14 C15 Cl14 119.5(5) . . ?
C16 C15 Cl14 118.6(5) . . ?
C16 C15 C14 121.8(6) . . ?
C37 C36 Cl1 120.7(5) . . ?
C37 C36 C35 121.3(6) . . ?
C35 C36 Cl1 118.0(5) . . ?
C29 C28 H28 120.5 . . ?
C29 C28 C27 119.0(7) . . ?
C27 C28 H28 120.5 . . ?
C28 C27 Cl8 118.5(6) . . ?
C26 C27 Cl8 120.4(5) . . ?
C26 C27 C28 121.1(6) . . ?
C41 C42 C45 119.9(6) . . ?
C43 C42 C41 119.8(6) . . ?
C43 C42 C45 120.0(6) . . ?
C31 C26 H26 120.9 . . ?
C27 C26 C31 118.1(6) . . ?
C27 C26 H26 120.9 . . ?
C34 C35 C36 118.0(6) . . ?
C34 C35 H35 121.0 . . ?
C36 C35 H35 121.0 . . ?
C21 C22 H22 120.8 . . ?
C21 C22 C23 118.4(6) . . ?
C23 C22 H22 120.8 . . ?
C25 C24 H24 120.8 . . ?
C25 C24 C23 118.4(7) . . ?
C23 C24 H24 120.8 . . ?
C20 C21 Cl10 119.6(5) . . ?
C22 C21 Cl10 116.6(5) . . ?
C22 C21 C20 123.7(7) . . ?
C8 C9 Cl16 117.3(5) . . ?
C8 C9 C10 122.3(6) . . ?
C10 C9 Cl16 120.3(5) . . ?
C12 C11 Cl15 116.0(5) . . ?
C12 C11 C10 124.3(7) . . ?
C10 C11 Cl15 119.6(5) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 C42 119.5(6) . . ?
C40 C41 H41 120.3 . . ?
C39 C40 Cl4 119.9(5) . . ?
C41 C40 Cl4 116.8(5) . . ?
C41 C40 C39 123.1(6) . . ?
C9 C8 H8 119.7 . . ?
C9 C8 C7 120.7(7) . . ?
C7 C8 H8 119.7 . . ?
C44 C43 C42 119.2(6) . . ?
C44 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
C20 C25 Cl11 118.6(5) . . ?
C24 C25 Cl11 117.1(5) . . ?
C24 C25 C20 123.9(6) . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C7 118.9(6) . . ?
C7 C12 H12 120.6 . . ?
C22 C23 Cl9 119.7(5) . . ?
C22 C23 C24 121.5(7) . . ?
C24 C23 Cl9 118.8(6) . . ?
C9 C10 C13 122.9(6) . . ?
C9 C10 C11 114.3(6) . . ?
C11 C10 C13 122.8(6) . . ?
C8 C7 C12 119.4(7) . . ?
C8 C7 C5 120.9(7) . . ?
C12 C7 C5 119.5(6) . . ?
C5 N1 C1 121.1(9) . . ?
C5 N1 C6 118.8(8) . . ?
C1 N1 C6 120.0(9) . . ?
N2 C45 C42 119.5(7) . . ?
N2 C45 C46 119.0(7) . . ?
C46 C45 C42 121.5(7) . . ?
C45 C46 H46 119.3 . . ?
C47 C46 C45 121.3(9) . . ?
C47 C46 H46 119.3 . . ?
N1 C5 C7 119.8(7) . . ?
N1 C5 C4 118.7(8) . . ?
C4 C5 C7 121.4(7) . . ?
C5 C4 H4 119.4 . . ?
C5 C4 C3 121.3(9) . . ?
C3 C4 H4 119.4 . . ?
N2 C49 H49 120.1 . . ?
N2 C49 C48 119.8(9) . . ?
C48 C49 H49 120.1 . . ?
C46 C47 H47 120.8 . . ?
C46 C47 C48 118.4(10) . . ?
C48 C47 H47 120.8 . . ?
N2 C50 H50A 109.5 . . ?
N2 C50 H50B 109.5 . . ?
N2 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C48 H48 120.0 . . ?
C47 C48 C49 120.0(8) . . ?
C47 C48 H48 120.0 . . ?
F1 C52 S1 112.5(7) . . ?
F1 C52 F2 106.7(8) . . ?
F2 C52 S1 111.2(7) . . ?
F3 C52 S1 111.3(7) . . ?
F3 C52 F1 107.9(9) . . ?
F3 C52 F2 106.9(10) . . ?
C4 C3 H3 121.1 . . ?
C2 C3 C4 117.8(10) . . ?
C2 C3 H3 121.1 . . ?
N1 C1 H1 119.5 . . ?
C2 C1 N1 120.9(11) . . ?
C2 C1 H1 119.5 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 C3 120.1(10) . . ?
C1 C2 H2 120.0 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
F6 C51A F4 107.5(13) . . ?
F6 C51A F5 105.8(15) . . ?
F6 C51A S2 111.8(12) . . ?
F4 C51A F5 112.4(16) . . ?
F4 C51A S2 109.1(12) . . ?
F5 C51A S2 110.2(12) . . ?
O4 S2 C51A 98.0(8) . . ?
O4 S2 O6 120.3(10) . . ?
O6 S2 C51A 101.6(9) . . ?
O5 S2 C51A 100.7(7) . . ?
O5 S2 O4 117.5(7) . . ?
O5 S2 O6 113.2(11) . . ?
F5A C51 F4A 110.3(18) . . ?
F5A C51 F6A 101.9(19) . . ?
F5A C51 S2A 117.8(16) . . ?
F4A C51 F6A 101(2) . . ?
F4A C51 S2A 114.1(16) . . ?
F6A C51 S2A 109.4(17) . . ?
O4A S2A C51 108.8(12) . . ?
O4A S2A O5A 115.9(16) . . ?
O4A S2A O6A 109.3(16) . . ?
O5A S2A C51 114.3(14) . . ?
O5A S2A O6A 107.4(16) . . ?
O6A S2A C51 99.8(15) . . ?
H7A O7 H7B 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl5 C44 C43 C42 -175.5(5) . . . . ?
Cl3 C38 C37 C36 -175.4(5) . . . . ?
Cl3 C38 C33 C32 -4.4(9) . . . . ?
Cl3 C38 C33 C34 176.3(5) . . . . ?
Cl15 C11 C12 C7 175.1(5) . . . . ?
Cl15 C11 C10 C13 0.0(9) . . . . ?
Cl15 C11 C10 C9 -178.7(5) . . . . ?
Cl2 C34 C35 C36 -175.6(5) . . . . ?
Cl1 C36 C35 C34 179.3(5) . . . . ?
Cl7 C29 C28 C27 -178.8(5) . . . . ?
Cl6 C31 C26 C27 -175.9(5) . . . . ?
Cl13 C17 C16 C15 179.2(5) . . . . ?
Cl16 C9 C8 C7 173.5(5) . . . . ?
Cl16 C9 C10 C13 9.0(9) . . . . ?
Cl16 C9 C10 C11 -172.3(5) . . . . ?
Cl8 C27 C26 C31 179.6(5) . . . . ?
O3 S1 C52 F1 -63.3(8) . . . . ?
O3 S1 C52 F2 177.1(7) . . . . ?
O3 S1 C52 F3 58.0(9) . . . . ?
C30 C32 C33 C38 133.0(6) . . . . ?
C30 C32 C33 C34 -47.7(9) . . . . ?
C30 C29 C28 C27 0.4(10) . . . . ?
C30 C31 C26 C27 -1.3(10) . . . . ?
C13 C14 C19 Cl12 5.6(8) . . . . ?
C13 C14 C19 C18 -179.4(6) . . . . ?
C13 C14 C15 Cl14 2.4(8) . . . . ?
C13 C14 C15 C16 179.8(6) . . . . ?
C13 C20 C21 Cl10 12.8(9) . . . . ?
C13 C20 C21 C22 -171.5(6) . . . . ?
C13 C20 C25 Cl11 -0.8(9) . . . . ?
C13 C20 C25 C24 171.6(7) . . . . ?
C14 C13 C20 C21 47.4(9) . . . . ?
C14 C13 C20 C25 -126.9(7) . . . . ?
C14 C13 C10 C9 -134.8(7) . . . . ?
C14 C13 C10 C11 46.6(9) . . . . ?
C18 C17 C16 C15 -0.2(10) . . . . ?
C38 C37 C36 Cl1 178.6(5) . . . . ?
C38 C37 C36 C35 -0.9(10) . . . . ?
C38 C33 C34 Cl2 176.6(5) . . . . ?
C38 C33 C34 C35 -1.2(9) . . . . ?
C39 C32 C33 C38 -48.6(9) . . . . ?
C39 C32 C33 C34 130.7(6) . . . . ?
C39 C44 C43 C42 1.6(10) . . . . ?
C37 C38 C33 C32 178.3(6) . . . . ?
C37 C38 C33 C34 -1.0(9) . . . . ?
C37 C36 C35 C34 -1.1(10) . . . . ?
C32 C30 C29 Cl7 -1.0(9) . . . . ?
C32 C30 C29 C28 179.9(6) . . . . ?
C32 C30 C31 Cl6 -5.1(8) . . . . ?
C32 C30 C31 C26 -179.4(6) . . . . ?
C32 C39 C44 Cl5 -6.6(9) . . . . ?
C32 C39 C44 C43 176.5(6) . . . . ?
C32 C39 C40 Cl4 -2.2(9) . . . . ?
C32 C39 C40 C41 -176.7(6) . . . . ?
C32 C33 C34 Cl2 -2.7(9) . . . . ?
C32 C33 C34 C35 179.5(6) . . . . ?
C20 C13 C14 C19 47.7(8) . . . . ?
C20 C13 C14 C15 -131.9(6) . . . . ?
C20 C13 C10 C9 47.4(9) . . . . ?
C20 C13 C10 C11 -131.2(7) . . . . ?
C33 C38 C37 C36 2.0(10) . . . . ?
C33 C34 C35 C36 2.2(10) . . . . ?
C44 C39 C32 C30 -51.4(8) . . . . ?
C44 C39 C32 C33 130.2(6) . . . . ?
C44 C39 C40 Cl4 176.5(5) . . . . ?
C44 C39 C40 C41 2.0(10) . . . . ?
O1 S1 C52 F1 176.6(7) . . . . ?
O1 S1 C52 F2 57.0(8) . . . . ?
O1 S1 C52 F3 -62.1(9) . . . . ?
C19 C14 C15 Cl14 -177.2(5) . . . . ?
C19 C14 C15 C16 0.2(9) . . . . ?
C19 C18 C17 Cl13 -178.9(5) . . . . ?
C19 C18 C17 C16 0.6(10) . . . . ?
C29 C30 C32 C39 131.7(6) . . . . ?
C29 C30 C32 C33 -49.9(8) . . . . ?
C29 C30 C31 Cl6 175.2(5) . . . . ?
C29 C30 C31 C26 0.9(9) . . . . ?
C29 C28 C27 Cl8 -179.2(5) . . . . ?
C29 C28 C27 C26 -0.9(10) . . . . ?
C31 C30 C32 C39 -48.0(8) . . . . ?
C31 C30 C32 C33 130.4(7) . . . . ?
C31 C30 C29 Cl7 178.8(5) . . . . ?
C31 C30 C29 C28 -0.4(9) . . . . ?
C17 C18 C19 Cl12 174.6(5) . . . . ?
C17 C18 C19 C14 -0.6(10) . . . . ?
C17 C16 C15 Cl14 177.3(5) . . . . ?
C17 C16 C15 C14 -0.1(10) . . . . ?
O2 S1 C52 F1 56.5(8) . . . . ?
O2 S1 C52 F2 -63.1(8) . . . . ?
O2 S1 C52 F3 177.8(8) . . . . ?
N2 C45 C46 C47 -3.4(12) . . . . ?
N2 C49 C48 C47 -4.6(14) . . . . ?
C15 C14 C19 Cl12 -174.8(5) . . . . ?
C15 C14 C19 C18 0.2(9) . . . . ?
C28 C27 C26 C31 1.3(10) . . . . ?
C42 C41 C40 Cl4 -175.8(5) . . . . ?
C42 C41 C40 C39 -1.0(11) . . . . ?
C42 C45 C46 C47 176.0(7) . . . . ?
C21 C20 C25 Cl11 -175.5(5) . . . . ?
C21 C20 C25 C24 -3.1(10) . . . . ?
C21 C22 C23 Cl9 178.7(5) . . . . ?
C21 C22 C23 C24 -2.3(10) . . . . ?
C9 C8 C7 C12 -0.4(10) . . . . ?
C9 C8 C7 C5 -174.7(7) . . . . ?
C11 C12 C7 C8 2.8(10) . . . . ?
C11 C12 C7 C5 177.2(7) . . . . ?
C41 C42 C43 C44 -0.5(10) . . . . ?
C41 C42 C45 N2 66.7(9) . . . . ?
C41 C42 C45 C46 -112.7(8) . . . . ?
C40 C39 C32 C30 127.2(7) . . . . ?
C40 C39 C32 C33 -51.2(9) . . . . ?
C40 C39 C44 Cl5 174.7(5) . . . . ?
C40 C39 C44 C43 -2.2(9) . . . . ?
C8 C9 C10 C13 -174.0(6) . . . . ?
C8 C9 C10 C11 4.7(10) . . . . ?
C8 C7 C5 N1 -66.3(11) . . . . ?
C8 C7 C5 C4 111.1(9) . . . . ?
C43 C42 C41 C40 0.2(10) . . . . ?
C43 C42 C45 N2 -119.4(8) . . . . ?
C43 C42 C45 C46 61.3(9) . . . . ?
C25 C20 C21 Cl10 -172.5(5) . . . . ?
C25 C20 C21 C22 3.2(10) . . . . ?
C25 C24 C23 Cl9 -178.5(5) . . . . ?
C25 C24 C23 C22 2.5(10) . . . . ?
C12 C11 C10 C13 176.5(7) . . . . ?
C12 C11 C10 C9 -2.2(10) . . . . ?
C12 C7 C5 N1 119.5(9) . . . . ?
C12 C7 C5 C4 -63.2(11) . . . . ?
C23 C22 C21 Cl10 175.1(5) . . . . ?
C23 C22 C21 C20 -0.7(10) . . . . ?
C23 C24 C25 Cl11 172.9(5) . . . . ?
C23 C24 C25 C20 0.4(11) . . . . ?
C10 C13 C14 C19 -130.1(7) . . . . ?
C10 C13 C14 C15 50.3(9) . . . . ?
C10 C13 C20 C21 -134.8(7) . . . . ?
C10 C13 C20 C25 51.0(9) . . . . ?
C10 C9 C8 C7 -3.6(11) . . . . ?
C10 C11 C12 C7 -1.5(11) . . . . ?
C7 C5 C4 C3 -174.6(8) . . . . ?
N1 C5 C4 C3 2.8(14) . . . . ?
N1 C1 C2 C3 0.7(18) . . . . ?
C45 N2 C49 C48 0.6(13) . . . . ?
C45 C42 C41 C40 174.2(6) . . . . ?
C45 C42 C43 C44 -174.4(6) . . . . ?
C45 C46 C47 C48 -0.5(13) . . . . ?
C46 C47 C48 C49 4.5(13) . . . . ?
C5 N1 C1 C2 2.4(17) . . . . ?
C5 C4 C3 C2 0.2(14) . . . . ?
C4 C3 C2 C1 -1.9(16) . . . . ?
C49 N2 C45 C42 -176.0(7) . . . . ?
C49 N2 C45 C46 3.3(11) . . . . ?
C50 N2 C45 C42 5.8(11) . . . . ?
C50 N2 C45 C46 -174.8(8) . . . . ?
C50 N2 C49 C48 178.8(9) . . . . ?
C1 N1 C5 C7 173.3(9) . . . . ?
C1 N1 C5 C4 -4.1(15) . . . . ?
C6 N1 C5 C7 -9.3(15) . . . . ?
C6 N1 C5 C4 173.3(11) . . . . ?
C6 N1 C1 C2 -174.9(13) . . . . ?
F6 C51A S2 O4 -52.6(15) . . . . ?
F6 C51A S2 O6 70.7(16) . . . . ?
F6 C51A S2 O5 -172.7(14) . . . . ?
F4 C51A S2 O4 -171.4(12) . . . . ?
F4 C51A S2 O6 -48.0(14) . . . . ?
F4 C51A S2 O5 68.5(13) . . . . ?
F5 C51A S2 O4 64.7(14) . . . . ?
F5 C51A S2 O6 -172.0(15) . . . . ?
F5 C51A S2 O5 -55.4(14) . . . . ?
F5A C51 S2A O4A 2(3) . . . . ?
F5A C51 S2A O5A 134(2) . . . . ?
F5A C51 S2A O6A -112(2) . . . . ?
F4A C51 S2A O4A -129(2) . . . . ?
F4A C51 S2A O5A 2(2) . . . . ?
F4A C51 S2A O6A 116(2) . . . . ?
F6A C51 S2A O4A 118(2) . . . . ?
F6A C51 S2A O5A -111(2) . . . . ?
F6A C51 S2A O6A 4(2) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT097_2a                  
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       2.24 eA-3
RESPONSE: Due to the high disorder of the trifluoromethanesulfonate anions, 
residual electron density can still be observed around them.
;
_vrf_PLAT220_2a                  
;
PROBLEM: NonSolvent   Resd 2  C   Ueq(max)/Ueq(min) Range        6.2 Ratio
RESPONSE: Many crystals tried and the best presented - disordered solvents 
and disordered anions lead to this high value
;
_vrf_PLAT250_2a                  
;
PROBLEM: Large U3/U1 Ratio for <U(i,j)> Tensor(Resd    4)        4.4 Note
RESPONSE: Due to the high disorder of the trifluoromethanesulfonate anions, 
residual electron density can still be observed around them.
;
_vrf_PLAT340_2a                  
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01046 Ang.
RESPONSE: Many crystals tried and the best presented - disordered solvents 
and disordered anions lead to this high value
;
####################################################################### 
# 
# 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_1b
_database_code_depnum_ccdc_archive 'CCDC 2529637'
loop_
_audit_author_name
_audit_author_address
'Bin Rao'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2026-02-08 deposited with the CCDC.	2026-03-18 downloaded from the CCDC.
;
_audit_creation_date             2025-06-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H12 Cl8 N'
_chemical_formula_sum            'C28 H12 Cl8 N'
_chemical_formula_weight         645.99
_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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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                   12.3163(4)
_cell_length_b                   13.5475(4)
_cell_length_c                   15.9782(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.319(2)
_cell_angle_gamma                90
_cell_volume                     2614.19(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4653
_cell_measurement_temperature    150
_cell_measurement_theta_max      68.29
_cell_measurement_theta_min      3.66
_shelx_estimated_absorpt_T_max   0.788
_shelx_estimated_absorpt_T_min   0.694
_exptl_absorpt_coefficient_mu    8.051
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5747
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1143 before and 0.0707 after correction.
The Ratio of minimum to maximum transmission is 0.7631.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.049
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.031
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22742
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.322
_diffrn_reflns_theta_min         3.660
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3565
_reflns_number_total             4726
_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 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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.804
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.088
_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     334
_refine_ls_number_reflns         4726
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0482
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0552P)²+0.4100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1195
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C21(H21), C15(H15), C19(H19), C8(H8), C25(H25), C27(H27), C9(H9),
 C13(H13), C11(H11), C14(H14), C10(H10)
;
_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
Cl7 Cl 0.42683(7) 1.04936(6) 0.58174(5) 0.0236(2) Uani 1 1 d . . . . .
Cl1 Cl 0.41662(7) 0.78695(7) 0.50311(5) 0.0268(2) Uani 1 1 d . . . . .
Cl5 Cl 0.44868(7) 0.96493(7) 0.84930(5) 0.0281(2) Uani 1 1 d . . . . .
Cl6 Cl 0.54388(8) 0.71952(7) 0.77284(6) 0.0315(2) Uani 1 1 d . . . . .
Cl8 Cl 0.85125(8) 0.94022(8) 0.66922(7) 0.0357(3) Uani 1 1 d . . . . .
Cl2 Cl 0.23316(9) 0.74992(8) 0.78601(6) 0.0368(3) Uani 1 1 d . . . . .
Cl3 Cl 0.15924(9) 0.91756(9) 0.54657(7) 0.0437(3) Uani 1 1 d . . . . .
Cl4 Cl 0.06672(9) 1.16366(9) 0.78409(8) 0.0483(3) Uani 1 1 d . . . . .
N1 N 0.3248(3) 0.4190(3) 0.5454(2) 0.0300(7) Uani 1 1 d . . . . .
C23 C 0.2978(3) 0.9390(3) 0.7004(2) 0.0204(8) Uani 1 1 d . . . . .
C17 C 0.4883(3) 0.8853(3) 0.6764(2) 0.0205(7) Uani 1 1 d . . . . .
C2 C 0.3279(3) 0.7659(3) 0.6460(2) 0.0196(7) Uani 1 1 d . . . . .
C1 C 0.3712(3) 0.8633(3) 0.6740(2) 0.0209(8) Uani 1 1 d . . . . .
C4 C 0.2338(3) 0.6116(3) 0.6683(2) 0.0241(8) Uani 1 1 d . . . . .
H4 H 0.191408 0.575478 0.701497 0.029 Uiso 1 1 calc R U . . .
C21 C 0.6338(3) 0.9876(3) 0.6359(2) 0.0241(8) Uani 1 1 d . . . . .
H21 H 0.654444 1.045813 0.609805 0.029 Uiso 1 1 calc R U . . .
C7 C 0.1401(3) 0.4123(3) 0.5747(2) 0.0238(8) Uani 1 1 d . . . . .
C16 C 0.3525(3) 0.7198(3) 0.5725(2) 0.0210(8) Uani 1 1 d . . . . .
C15 C 0.3240(3) 0.6239(3) 0.5492(2) 0.0233(8) Uani 1 1 d . . . . .
H15 H 0.345506 0.596223 0.500283 0.028 Uiso 1 1 calc R U . . .
C5 C 0.2638(3) 0.5674(3) 0.5968(2) 0.0226(8) Uani 1 1 d . . . . .
C3 C 0.2652(3) 0.7063(3) 0.6907(2) 0.0253(8) Uani 1 1 d . . . . .
C22 C 0.5239(3) 0.9685(3) 0.6375(2) 0.0204(7) Uani 1 1 d . . . . .
C6 C 0.2413(3) 0.4622(3) 0.5715(2) 0.0252(8) Uani 1 1 d . . . . .
C19 C 0.6841(3) 0.8374(3) 0.7140(2) 0.0246(8) Uani 1 1 d . . . . .
H19 H 0.739239 0.792340 0.740895 0.030 Uiso 1 1 calc R U . . .
C20 C 0.7135(3) 0.9199(3) 0.6731(2) 0.0244(8) Uani 1 1 d . . . . .
C18 C 0.5735(3) 0.8207(3) 0.7156(2) 0.0222(8) Uani 1 1 d . . . . .
C24 C 0.3261(3) 0.9901(3) 0.7791(2) 0.0233(8) Uani 1 1 d . . . . .
C8 C 0.0451(3) 0.4580(3) 0.5965(2) 0.0298(9) Uani 1 1 d . . . . .
H8 H 0.047993 0.525640 0.612435 0.036 Uiso 1 1 calc R U . . .
C12 C 0.1307(3) 0.3120(3) 0.5485(2) 0.0303(9) Uani 1 1 d . . . . .
C25 C 0.2566(3) 1.0587(3) 0.8046(3) 0.0288(9) Uani 1 1 d . . . . .
H25 H 0.277601 1.091876 0.857739 0.035 Uiso 1 1 calc R U . . .
C28 C 0.1960(3) 0.9650(3) 0.6496(2) 0.0280(9) Uani 1 1 d . . . . .
C27 C 0.1247(3) 1.0320(3) 0.6738(3) 0.0325(9) Uani 1 1 d . . . . .
H27 H 0.055481 1.046050 0.637695 0.039 Uiso 1 1 calc R U . . .
C9 C -0.0503(3) 0.4056(3) 0.5946(2) 0.0347(10) Uani 1 1 d . . . . .
H9 H -0.112385 0.436598 0.610418 0.042 Uiso 1 1 calc R U . . .
C26 C 0.1555(3) 1.0786(3) 0.7517(3) 0.0316(9) Uani 1 1 d . . . . .
C13 C 0.2241(4) 0.2670(3) 0.5226(3) 0.0386(10) Uani 1 1 d . . . . .
H13 H 0.221987 0.199445 0.506309 0.046 Uiso 1 1 calc R U . . .
C11 C 0.0316(4) 0.2598(3) 0.5467(3) 0.0376(10) Uani 1 1 d . . . . .
H11 H 0.026281 0.192467 0.529673 0.045 Uiso 1 1 calc R U . . .
C14 C 0.3162(3) 0.3226(3) 0.5217(3) 0.0366(10) Uani 1 1 d . . . . .
H14 H 0.377322 0.292480 0.503612 0.044 Uiso 1 1 calc R U . . .
C10 C -0.0568(4) 0.3056(4) 0.5692(3) 0.0417(11) Uani 1 1 d . . . . .
H10 H -0.123563 0.269920 0.567880 0.050 Uiso 1 1 calc R U . . .


_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
Cl7 C22 1.733(4) . ?
Cl1 C16 1.740(3) . ?
Cl5 C24 1.729(4) . ?
Cl6 C18 1.726(4) . ?
Cl8 C20 1.732(4) . ?
Cl2 C3 1.749(4) . ?
Cl3 C28 1.742(4) . ?
Cl4 C26 1.736(4) . ?
N1 C6 1.320(5) . ?
N1 C14 1.358(5) . ?
C23 C1 1.481(5) . ?
C23 C24 1.419(5) . ?
C23 C28 1.399(5) . ?
C17 C1 1.465(5) . ?
C17 C22 1.399(5) . ?
C17 C18 1.416(5) . ?
C2 C1 1.460(5) . ?
C2 C16 1.414(5) . ?
C2 C3 1.406(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.403(5) . ?
C4 C3 1.366(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(5) . ?
C21 C20 1.388(5) . ?
C7 C6 1.428(5) . ?
C7 C8 1.426(5) . ?
C7 C12 1.420(6) . ?
C16 C15 1.378(5) . ?
C15 H15 0.9500 . ?
C15 C5 1.391(5) . ?
C5 C6 1.492(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(5) . ?
C19 C18 1.386(5) . ?
C24 C25 1.378(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.367(5) . ?
C12 C13 1.433(6) . ?
C12 C11 1.406(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(6) . ?
C28 C27 1.369(6) . ?
C27 H27 0.9500 . ?
C27 C26 1.381(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.411(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.364(6) . ?
C11 H11 0.9500 . ?
C11 C10 1.362(6) . ?
C14 H14 0.9500 . ?
C10 H10 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
C6 N1 C14 119.5(3) . . ?
C24 C23 C1 122.2(3) . . ?
C28 C23 C1 122.5(3) . . ?
C28 C23 C24 115.3(3) . . ?
C22 C17 C1 123.1(3) . . ?
C22 C17 C18 115.2(3) . . ?
C18 C17 C1 121.7(3) . . ?
C16 C2 C1 121.9(3) . . ?
C3 C2 C1 124.6(3) . . ?
C3 C2 C16 113.4(3) . . ?
C17 C1 C23 120.2(3) . . ?
C2 C1 C23 120.4(3) . . ?
C2 C1 C17 119.4(3) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.5(3) . . ?
C22 C21 H21 120.6 . . ?
C22 C21 C20 118.7(3) . . ?
C20 C21 H21 120.6 . . ?
C8 C7 C6 124.6(4) . . ?
C12 C7 C6 117.6(3) . . ?
C12 C7 C8 117.7(4) . . ?
C2 C16 Cl1 119.7(3) . . ?
C15 C16 Cl1 116.3(3) . . ?
C15 C16 C2 123.8(3) . . ?
C16 C15 H15 119.8 . . ?
C16 C15 C5 120.4(3) . . ?
C5 C15 H15 119.8 . . ?
C4 C5 C6 124.3(3) . . ?
C15 C5 C4 117.7(3) . . ?
C15 C5 C6 117.9(3) . . ?
C2 C3 Cl2 119.2(3) . . ?
C4 C3 Cl2 116.4(3) . . ?
C4 C3 C2 124.2(3) . . ?
C17 C22 Cl7 119.5(3) . . ?
C21 C22 Cl7 116.9(3) . . ?
C21 C22 C17 123.5(3) . . ?
N1 C6 C7 122.8(4) . . ?
N1 C6 C5 113.2(3) . . ?
C7 C6 C5 124.0(3) . . ?
C20 C19 H19 120.3 . . ?
C20 C19 C18 119.4(3) . . ?
C18 C19 H19 120.3 . . ?
C21 C20 Cl8 119.7(3) . . ?
C19 C20 Cl8 119.7(3) . . ?
C19 C20 C21 120.7(3) . . ?
C17 C18 Cl6 120.7(3) . . ?
C19 C18 Cl6 116.8(3) . . ?
C19 C18 C17 122.5(3) . . ?
C23 C24 Cl5 120.6(3) . . ?
C25 C24 Cl5 117.1(3) . . ?
C25 C24 C23 122.2(3) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.8(4) . . ?
C9 C8 H8 119.6 . . ?
C7 C12 C13 118.0(4) . . ?
C11 C12 C7 120.5(4) . . ?
C11 C12 C13 121.5(4) . . ?
C24 C25 H25 120.5 . . ?
C24 C25 C26 119.1(4) . . ?
C26 C25 H25 120.5 . . ?
C23 C28 Cl3 119.5(3) . . ?
C27 C28 Cl3 116.7(3) . . ?
C27 C28 C23 123.7(4) . . ?
C28 C27 H27 120.7 . . ?
C28 C27 C26 118.6(4) . . ?
C26 C27 H27 120.7 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.4(4) . . ?
C10 C9 H9 119.8 . . ?
C25 C26 Cl4 119.3(3) . . ?
C27 C26 Cl4 119.6(3) . . ?
C27 C26 C25 121.1(4) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 118.9(4) . . ?
C14 C13 H13 120.5 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.1(4) . . ?
C10 C11 H11 120.0 . . ?
N1 C14 C13 123.2(4) . . ?
N1 C14 H14 118.4 . . ?
C13 C14 H14 118.4 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(4) . . ?
C11 C10 H10 119.7 . . ?

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
Cl1 C16 C15 C5 -174.4(3) . . . . ?
Cl5 C24 C25 C26 -177.6(3) . . . . ?
Cl3 C28 C27 C26 -173.8(3) . . . . ?
C23 C24 C25 C26 0.0(6) . . . . ?
C23 C28 C27 C26 1.6(6) . . . . ?
C2 C16 C15 C5 2.6(6) . . . . ?
C1 C23 C24 Cl5 -0.8(5) . . . . ?
C1 C23 C24 C25 -178.3(3) . . . . ?
C1 C23 C28 Cl3 -7.2(5) . . . . ?
C1 C23 C28 C27 177.5(4) . . . . ?
C1 C17 C22 Cl7 -1.2(5) . . . . ?
C1 C17 C22 C21 -176.8(3) . . . . ?
C1 C17 C18 Cl6 -7.3(5) . . . . ?
C1 C17 C18 C19 176.0(3) . . . . ?
C1 C2 C16 Cl1 -10.7(5) . . . . ?
C1 C2 C16 C15 172.4(3) . . . . ?
C1 C2 C3 Cl2 1.1(5) . . . . ?
C1 C2 C3 C4 -173.6(3) . . . . ?
C4 C5 C6 N1 -138.7(4) . . . . ?
C4 C5 C6 C7 41.4(5) . . . . ?
C7 C8 C9 C10 -1.4(6) . . . . ?
C7 C12 C13 C14 -1.9(6) . . . . ?
C7 C12 C11 C10 0.7(6) . . . . ?
C16 C2 C1 C23 134.8(4) . . . . ?
C16 C2 C1 C17 -45.6(5) . . . . ?
C16 C2 C3 Cl2 177.0(3) . . . . ?
C16 C2 C3 C4 2.4(5) . . . . ?
C16 C15 C5 C4 0.1(5) . . . . ?
C16 C15 C5 C6 -176.3(3) . . . . ?
C15 C5 C6 N1 37.5(5) . . . . ?
C15 C5 C6 C7 -142.5(4) . . . . ?
C5 C4 C3 Cl2 -174.8(3) . . . . ?
C5 C4 C3 C2 0.0(6) . . . . ?
C3 C2 C1 C23 -49.5(5) . . . . ?
C3 C2 C1 C17 130.0(4) . . . . ?
C3 C2 C16 Cl1 173.2(3) . . . . ?
C3 C2 C16 C15 -3.7(5) . . . . ?
C3 C4 C5 C15 -1.3(6) . . . . ?
C3 C4 C5 C6 174.9(3) . . . . ?
C22 C17 C1 C23 -52.2(5) . . . . ?
C22 C17 C1 C2 128.2(4) . . . . ?
C22 C17 C18 Cl6 175.4(3) . . . . ?
C22 C17 C18 C19 -1.3(5) . . . . ?
C22 C21 C20 Cl8 178.1(3) . . . . ?
C22 C21 C20 C19 -2.6(5) . . . . ?
C6 N1 C14 C13 0.6(6) . . . . ?
C6 C7 C8 C9 177.3(4) . . . . ?
C6 C7 C12 C13 1.4(5) . . . . ?
C6 C7 C12 C11 -177.3(4) . . . . ?
C20 C21 C22 Cl7 -174.3(3) . . . . ?
C20 C21 C22 C17 1.4(5) . . . . ?
C20 C19 C18 Cl6 -176.6(3) . . . . ?
C20 C19 C18 C17 0.2(5) . . . . ?
C18 C17 C1 C23 130.6(4) . . . . ?
C18 C17 C1 C2 -48.9(5) . . . . ?
C18 C17 C22 Cl7 176.1(3) . . . . ?
C18 C17 C22 C21 0.5(5) . . . . ?
C18 C19 C20 Cl8 -178.9(3) . . . . ?
C18 C19 C20 C21 1.9(5) . . . . ?
C24 C23 C1 C17 -51.0(5) . . . . ?
C24 C23 C1 C2 128.6(4) . . . . ?
C24 C23 C28 Cl3 172.8(3) . . . . ?
C24 C23 C28 C27 -2.5(5) . . . . ?
C24 C25 C26 Cl4 179.2(3) . . . . ?
C24 C25 C26 C27 -1.0(6) . . . . ?
C8 C7 C6 N1 -175.2(3) . . . . ?
C8 C7 C6 C5 4.7(6) . . . . ?
C8 C7 C12 C13 177.0(4) . . . . ?
C8 C7 C12 C11 -1.7(5) . . . . ?
C8 C9 C10 C11 0.3(6) . . . . ?
C12 C7 C6 N1 0.1(5) . . . . ?
C12 C7 C6 C5 180.0(3) . . . . ?
C12 C7 C8 C9 2.0(5) . . . . ?
C12 C13 C14 N1 1.0(7) . . . . ?
C12 C11 C10 C9 0.0(7) . . . . ?
C28 C23 C1 C17 129.1(4) . . . . ?
C28 C23 C1 C2 -51.4(5) . . . . ?
C28 C23 C24 Cl5 179.2(3) . . . . ?
C28 C23 C24 C25 1.7(5) . . . . ?
C28 C27 C26 Cl4 -179.9(3) . . . . ?
C28 C27 C26 C25 0.3(6) . . . . ?
C13 C12 C11 C10 -178.0(4) . . . . ?
C11 C12 C13 C14 176.8(4) . . . . ?
C14 N1 C6 C7 -1.1(6) . . . . ?
C14 N1 C6 C5 179.0(3) . . . . ?

_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_2c
_database_code_depnum_ccdc_archive 'CCDC 2529639'
loop_
_audit_author_name
_audit_author_address
'Bin Rao'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2026-02-08 deposited with the CCDC.	2026-03-18 downloaded from the CCDC.
;
_audit_creation_date             2025-06-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H17 Cl8 N, C F3 O3 S, C H2 Cl2'
_chemical_formula_sum            'C35 H19 Cl10 F3 N O3 S'
_chemical_formula_weight         945.07
_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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        P-1
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2874(4)
_cell_length_b                   8.3231(4)
_cell_length_c                   28.0291(14)
_cell_angle_alpha                92.261(3)
_cell_angle_beta                 96.458(3)
_cell_angle_gamma                96.987(3)
_cell_volume                     1904.06(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7430
_cell_measurement_temperature    150
_cell_measurement_theta_max      68.22
_cell_measurement_theta_min      3.18
_shelx_estimated_absorpt_T_max   0.791
_shelx_estimated_absorpt_T_min   0.691
_exptl_absorpt_coefficient_mu    7.679
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4909
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1642 before and 0.1076 after correction.
The Ratio of minimum to maximum transmission is 0.6518.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             946
_exptl_crystal_size_max          0.052
_exptl_crystal_size_mid          0.044
_exptl_crystal_size_min          0.032
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1494
_diffrn_reflns_av_unetI/netI     0.1018
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            38981
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.908
_diffrn_reflns_theta_min         3.178
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4790
_reflns_number_total             6916
_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 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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.769
_refine_diff_density_min         -1.209
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         6916
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1393
_refine_ls_R_factor_gt           0.1079
_refine_ls_restrained_S_all      1.051
_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)+(0.1367P)²+15.1308P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2717
_refine_ls_wR_factor_ref         0.2901
_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
 C5-C6
 1.47 with sigma of 0.001
3.a Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B)
3.b Aromatic/amide H refined with riding coordinates:
 C30(H30), C4(H4), C32(H32), C20(H20), C24(H24), C26(H26), C11(H11), C10(H10),
 C9(H9), C8(H8), C14(H14), C17(H17), C16(H16), C15(H15)
3.c Fitted hexagon refined as free rotating group:
 C23(C24,C25,C26,C27,C22), C11(C10,C9,C8,C7,C12), C14(C13,C18,C17,C16,C15)
3.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_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
Cl1 Cl 0.7483(2) 0.1319(2) 0.33500(7) 0.0279(5) Uani 1 1 d . . . . .
Cl7 Cl 1.0630(2) 0.3825(3) 0.42748(7) 0.0316(5) Uani 1 1 d . . . . .
Cl6 Cl 0.4262(2) 0.4738(3) 0.37810(8) 0.0360(5) Uani 1 1 d . . . . .
Cl5 Cl 0.7804(3) 0.7996(3) 0.42766(8) 0.0373(5) Uani 1 1 d . . . . .
Cl3 Cl 1.0598(3) 0.4491(3) 0.29845(8) 0.0361(5) Uani 1 1 d . . . . .
Cl2 Cl 0.6449(3) 0.7495(2) 0.29401(8) 0.0366(6) Uani 1 1 d . . . . .
Cl8 Cl 0.6018(3) 0.1771(4) 0.53737(8) 0.0510(7) Uani 1 1 d . . . . .
S1 S 0.5042(3) -0.1923(3) 0.12736(10) 0.0416(6) Uani 1 1 d . . . . .
Cl4 Cl 1.3232(4) 1.0498(3) 0.35805(9) 0.0564(8) Uani 1 1 d . . . . .
Cl9 Cl 0.9719(5) -0.4662(4) 0.08809(12) 0.0702(9) Uani 1 1 d . . . . .
Cl10 Cl 1.0011(6) -0.4272(6) 0.19176(13) 0.0925(13) Uani 1 1 d . . . . .
C33 C 0.5807(9) 0.4019(10) 0.4155(3) 0.0250(17) Uani 1 1 d . . . . .
N1 N 0.4228(9) 0.2949(8) 0.1400(2) 0.0299(16) Uani 1 1 d . . . . .
C29 C 0.8580(9) 0.3711(9) 0.4376(3) 0.0209(16) Uani 1 1 d . . . . .
F3 F 0.2596(10) -0.1264(9) 0.0681(3) 0.077(2) Uani 1 1 d . . . . .
O1 O 0.3981(10) -0.3224(9) 0.1437(3) 0.053(2) Uani 1 1 d . . . . .
F1 F 0.3996(13) -0.2949(9) 0.0387(3) 0.089(3) Uani 1 1 d . . . . .
C28 C 0.7436(10) 0.4268(10) 0.4041(3) 0.0249(17) Uani 1 1 d . . . . .
O3 O 0.5067(11) -0.0389(9) 0.1530(3) 0.064(2) Uani 1 1 d . . . . .
C2 C 0.6938(10) 0.4380(9) 0.3131(3) 0.0224(16) Uani 1 1 d . . . . .
C30 C 0.8181(11) 0.2957(11) 0.4789(3) 0.0296(19) Uani 1 1 d . . . . .
H30 H 0.899970 0.259911 0.501033 0.036 Uiso 1 1 calc R U . . .
O2 O 0.6643(11) -0.2347(10) 0.1190(4) 0.078(3) Uani 1 1 d . . . . .
C1 C 0.7845(10) 0.4997(10) 0.3601(3) 0.0255(18) Uani 1 1 d . . . . .
C21 C 0.6240(10) 0.5421(9) 0.2805(3) 0.0236(17) Uani 1 1 d . . . . .
C4 C 0.5680(10) 0.2130(9) 0.2566(3) 0.0263(18) Uani 1 1 d . . . . .
H4 H 0.554207 0.100253 0.247878 0.032 Uiso 1 1 calc R U . . .
C32 C 0.5351(10) 0.3282(11) 0.4559(3) 0.0293(18) Uani 1 1 d . . . . .
H32 H 0.424188 0.314885 0.462210 0.035 Uiso 1 1 calc R U . . .
C20 C 0.5296(11) 0.4844(10) 0.2378(3) 0.0272(18) Uani 1 1 d . . . . .
H20 H 0.487432 0.558793 0.216333 0.033 Uiso 1 1 calc R U . . .
C6 C 0.3822(10) 0.2658(9) 0.1832(2) 0.0282(18) Uani 1 1 d D . . . .
C3 C 0.6590(10) 0.2722(10) 0.2994(3) 0.0267(18) Uani 1 1 d . . . . .
C5 C 0.4965(10) 0.3209(10) 0.2263(2) 0.0274(18) Uani 1 1 d D . . . .
C23 C 1.0451(6) 0.6238(5) 0.33069(17) 0.0269(18) Uani 1 1 d G . . . .
C24 C 1.1682(6) 0.7523(7) 0.32949(18) 0.033(2) Uani 1 1 d G . . . .
H24 H 1.250193 0.744915 0.308655 0.039 Uiso 1 1 calc R U . . .
C25 C 1.1715(6) 0.8917(6) 0.3588(2) 0.035(2) Uani 1 1 d G . . . .
C26 C 1.0516(6) 0.9026(5) 0.38924(18) 0.0303(19) Uani 1 1 d G . . . .
H26 H 1.053844 0.997846 0.409249 0.036 Uiso 1 1 calc R U . . .
C27 C 0.9284(6) 0.7741(6) 0.39044(16) 0.0273(18) Uani 1 1 d G . . . .
C22 C 0.9252(6) 0.6347(5) 0.36117(18) 0.0254(17) Uani 1 1 d G . . . .
F2 F 0.4954(15) -0.0421(11) 0.0477(3) 0.104(3) Uani 1 1 d . . . . .
C31 C 0.6552(11) 0.2748(11) 0.4866(3) 0.0319(19) Uani 1 1 d . . . . .
C19 C 0.5963(12) 0.3497(11) 0.1339(3) 0.036(2) Uani 1 1 d . . . . .
H19A H 0.607771 0.463871 0.125957 0.055 Uiso 1 1 calc R U . . .
H19B H 0.629563 0.283869 0.107854 0.055 Uiso 1 1 calc R U . . .
H19C H 0.665967 0.337655 0.163863 0.055 Uiso 1 1 calc R U . . .
C11 C -0.0511(6) 0.0754(8) 0.1545(2) 0.049(3) Uani 1 1 d G . . . .
H11 H -0.129876 0.048565 0.127105 0.059 Uiso 1 1 calc R U . . .
C10 C -0.0911(6) 0.0388(8) 0.2000(2) 0.051(3) Uani 1 1 d G . . . .
H10 H -0.197180 -0.013037 0.203746 0.061 Uiso 1 1 calc R U . . .
C9 C 0.0242(7) 0.0781(9) 0.24002(18) 0.046(2) Uani 1 1 d G . . . .
H9 H -0.003145 0.053041 0.271134 0.056 Uiso 1 1 calc R U . . .
C8 C 0.1794(6) 0.1539(8) 0.23452(16) 0.039(2) Uani 1 1 d G . . . .
H8 H 0.258196 0.180720 0.261881 0.046 Uiso 1 1 calc R U . . .
C7 C 0.2194(5) 0.1905(7) 0.18900(19) 0.033(2) Uani 1 1 d G . . . .
C12 C 0.1041(7) 0.1512(7) 0.14897(16) 0.035(2) Uani 1 1 d G . . . .
C14 C 0.0407(7) 0.1647(9) 0.0595(2) 0.057(3) Uani 1 1 d G . . . .
H14 H -0.067484 0.114511 0.061317 0.069 Uiso 1 1 calc R U . . .
C13 C 0.1515(7) 0.1933(8) 0.10091(17) 0.040(2) Uani 1 1 d G . . . .
C18 C 0.3098(7) 0.2668(7) 0.09825(17) 0.037(2) Uani 1 1 d G . . . .
C17 C 0.3575(7) 0.3116(8) 0.0542(2) 0.045(3) Uani 1 1 d G . . . .
H17 H 0.465681 0.361838 0.052343 0.054 Uiso 1 1 calc R U . . .
C16 C 0.2467(9) 0.2831(9) 0.01275(16) 0.059(3) Uani 1 1 d G . . . .
H16 H 0.279239 0.313730 -0.017381 0.071 Uiso 1 1 calc R U . . .
C15 C 0.0883(8) 0.2096(9) 0.01541(18) 0.061(3) Uani 1 1 d G . . . .
H15 H 0.012656 0.190067 -0.012895 0.073 Uiso 1 1 calc R U . . .
C34 C 0.4112(19) -0.1624(14) 0.0684(4) 0.061(3) Uani 1 1 d . . . . .
C35 C 1.0081(15) -0.3255(14) 0.1381(4) 0.055(3) Uani 1 1 d . . . . .
H35A H 1.116895 -0.261165 0.138276 0.066 Uiso 1 1 calc R U . . .
H35B H 0.924340 -0.250030 0.135603 0.066 Uiso 1 1 calc R U . . .


_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
Cl1 C3 1.745(8) . ?
Cl7 C29 1.746(8) . ?
Cl6 C33 1.741(8) . ?
Cl5 C27 1.724(4) . ?
Cl3 C23 1.706(4) . ?
Cl2 C21 1.736(7) . ?
Cl8 C31 1.739(9) . ?
S1 O1 1.433(8) . ?
S1 O3 1.437(8) . ?
S1 O2 1.456(9) . ?
S1 C34 1.784(13) . ?
Cl4 C25 1.708(4) . ?
Cl9 C35 1.765(12) . ?
Cl10 C35 1.759(12) . ?
C33 C28 1.415(12) . ?
C33 C32 1.377(12) . ?
N1 C6 1.316(11) . ?
N1 C19 1.486(12) . ?
N1 C18 1.408(7) . ?
C29 C28 1.392(11) . ?
C29 C30 1.392(12) . ?
F3 C34 1.325(16) . ?
F1 C34 1.342(13) . ?
C28 C1 1.450(12) . ?
C2 C1 1.480(10) . ?
C2 C21 1.409(11) . ?
C2 C3 1.405(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.382(13) . ?
C1 C22 1.514(9) . ?
C21 C20 1.389(10) . ?
C4 H4 0.9500 . ?
C4 C3 1.381(11) . ?
C4 C5 1.398(11) . ?
C32 H32 0.9500 . ?
C32 C31 1.370(12) . ?
C20 H20 0.9500 . ?
C20 C5 1.373(11) . ?
C6 C5 1.4703(10) . ?
C6 C7 1.446(10) . ?
C23 C24 1.3900 . ?
C23 C22 1.3900 . ?
C24 H24 0.9500 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C26 H26 0.9500 . ?
C26 C27 1.3900 . ?
C27 C22 1.3900 . ?
F2 C34 1.338(15) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C10 1.3900 . ?
C11 C12 1.3900 . ?
C10 H10 0.9500 . ?
C10 C9 1.3900 . ?
C9 H9 0.9500 . ?
C9 C8 1.3900 . ?
C8 H8 0.9500 . ?
C8 C7 1.3900 . ?
C7 C12 1.3900 . ?
C12 C13 1.488(7) . ?
C14 H14 0.9500 . ?
C14 C13 1.3900 . ?
C14 C15 1.3900 . ?
C13 C18 1.3900 . ?
C18 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C16 1.3900 . ?
C16 H16 0.9500 . ?
C16 C15 1.3900 . ?
C15 H15 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?

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 O3 114.5(6) . . ?
O1 S1 O2 114.1(5) . . ?
O1 S1 C34 104.1(5) . . ?
O3 S1 O2 115.0(5) . . ?
O3 S1 C34 104.1(5) . . ?
O2 S1 C34 103.1(6) . . ?
C28 C33 Cl6 119.3(7) . . ?
C32 C33 Cl6 116.5(6) . . ?
C32 C33 C28 124.1(7) . . ?
C6 N1 C19 119.6(7) . . ?
C6 N1 C18 122.7(7) . . ?
C18 N1 C19 117.6(7) . . ?
C28 C29 Cl7 120.3(6) . . ?
C30 C29 Cl7 115.8(6) . . ?
C30 C29 C28 123.7(8) . . ?
C33 C28 C1 122.0(7) . . ?
C29 C28 C33 114.4(7) . . ?
C29 C28 C1 123.6(8) . . ?
C21 C2 C1 121.8(7) . . ?
C3 C2 C1 123.1(7) . . ?
C3 C2 C21 114.9(6) . . ?
C29 C30 H30 121.2 . . ?
C31 C30 C29 117.7(8) . . ?
C31 C30 H30 121.2 . . ?
C28 C1 C2 120.3(7) . . ?
C28 C1 C22 120.7(6) . . ?
C2 C1 C22 118.9(7) . . ?
C2 C21 Cl2 120.6(5) . . ?
C20 C21 Cl2 117.0(6) . . ?
C20 C21 C2 122.3(7) . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.2(7) . . ?
C5 C4 H4 120.4 . . ?
C33 C32 H32 121.1 . . ?
C31 C32 C33 117.7(8) . . ?
C31 C32 H32 121.1 . . ?
C21 C20 H20 119.7 . . ?
C5 C20 C21 120.6(7) . . ?
C5 C20 H20 119.7 . . ?
N1 C6 C5 120.7(8) . . ?
N1 C6 C7 120.2(5) . . ?
C7 C6 C5 119.0(7) . . ?
C2 C3 Cl1 119.2(6) . . ?
C4 C3 Cl1 117.0(6) . . ?
C4 C3 C2 123.5(7) . . ?
C4 C5 C6 122.4(7) . . ?
C20 C5 C4 119.2(6) . . ?
C20 C5 C6 118.3(7) . . ?
C24 C23 Cl3 117.5(3) . . ?
C24 C23 C22 120.0 . . ?
C22 C23 Cl3 122.2(3) . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 Cl4 120.5(3) . . ?
C26 C25 Cl4 119.5(3) . . ?
C26 C25 C24 120.0 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 Cl5 117.2(3) . . ?
C26 C27 C22 120.0 . . ?
C22 C27 Cl5 122.8(3) . . ?
C23 C22 C1 120.1(4) . . ?
C27 C22 C1 119.8(4) . . ?
C27 C22 C23 120.0 . . ?
C30 C31 Cl8 118.5(7) . . ?
C32 C31 Cl8 119.1(7) . . ?
C32 C31 C30 122.4(8) . . ?
N1 C19 H19A 109.5 . . ?
N1 C19 H19B 109.5 . . ?
N1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C8 H8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C7 C6 119.9(4) . . ?
C12 C7 C6 120.1(4) . . ?
C12 C7 C8 120.0 . . ?
C11 C12 C13 121.7(4) . . ?
C7 C12 C11 120.0 . . ?
C7 C12 C13 118.3(4) . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C13 C12 121.7(4) . . ?
C18 C13 C12 118.3(4) . . ?
C18 C13 C14 120.0 . . ?
C13 C18 N1 120.2(5) . . ?
C17 C18 N1 119.8(5) . . ?
C17 C18 C13 120.0 . . ?
C18 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
F3 C34 S1 112.5(8) . . ?
F3 C34 F1 105.6(11) . . ?
F3 C34 F2 107.1(11) . . ?
F1 C34 S1 112.6(9) . . ?
F2 C34 S1 111.9(10) . . ?
F2 C34 F1 106.8(10) . . ?
Cl9 C35 H35A 109.6 . . ?
Cl9 C35 H35B 109.6 . . ?
Cl10 C35 Cl9 110.2(7) . . ?
Cl10 C35 H35A 109.6 . . ?
Cl10 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?

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
Cl7 C29 C28 C33 176.6(6) . . . . ?
Cl7 C29 C28 C1 -1.4(11) . . . . ?
Cl7 C29 C30 C31 -175.9(6) . . . . ?
Cl6 C33 C28 C29 177.1(6) . . . . ?
Cl6 C33 C28 C1 -4.8(10) . . . . ?
Cl6 C33 C32 C31 -178.1(7) . . . . ?
Cl5 C27 C22 C1 1.8(5) . . . . ?
Cl5 C27 C22 C23 177.7(4) . . . . ?
Cl3 C23 C24 C25 -173.6(4) . . . . ?
Cl3 C23 C22 C1 -10.9(5) . . . . ?
Cl3 C23 C22 C27 173.3(4) . . . . ?
Cl2 C21 C20 C5 -174.9(7) . . . . ?
Cl4 C25 C26 C27 -179.4(4) . . . . ?
C33 C28 C1 C2 -50.3(11) . . . . ?
C33 C28 C1 C22 132.5(8) . . . . ?
C33 C32 C31 Cl8 -178.6(6) . . . . ?
C33 C32 C31 C30 1.5(14) . . . . ?
N1 C6 C5 C4 -113.2(10) . . . . ?
N1 C6 C5 C20 68.9(11) . . . . ?
N1 C6 C7 C8 177.3(6) . . . . ?
N1 C6 C7 C12 -1.2(10) . . . . ?
N1 C18 C17 C16 179.6(6) . . . . ?
C29 C28 C1 C2 127.6(8) . . . . ?
C29 C28 C1 C22 -49.6(11) . . . . ?
C29 C30 C31 Cl8 178.7(6) . . . . ?
C29 C30 C31 C32 -1.4(13) . . . . ?
O1 S1 C34 F3 58.9(9) . . . . ?
O1 S1 C34 F1 -60.2(11) . . . . ?
O1 S1 C34 F2 179.5(9) . . . . ?
C28 C33 C32 C31 -0.6(13) . . . . ?
C28 C29 C30 C31 0.3(13) . . . . ?
C28 C1 C22 C23 128.6(7) . . . . ?
C28 C1 C22 C27 -55.6(9) . . . . ?
O3 S1 C34 F3 -61.4(10) . . . . ?
O3 S1 C34 F1 179.5(10) . . . . ?
O3 S1 C34 F2 59.2(10) . . . . ?
C2 C1 C22 C23 -48.7(8) . . . . ?
C2 C1 C22 C27 127.1(6) . . . . ?
C2 C21 C20 C5 1.9(14) . . . . ?
C30 C29 C28 C33 0.5(12) . . . . ?
C30 C29 C28 C1 -177.5(8) . . . . ?
O2 S1 C34 F3 178.3(8) . . . . ?
O2 S1 C34 F1 59.1(11) . . . . ?
O2 S1 C34 F2 -61.1(9) . . . . ?
C1 C2 C21 Cl2 1.0(12) . . . . ?
C1 C2 C21 C20 -175.6(8) . . . . ?
C1 C2 C3 Cl1 -8.8(12) . . . . ?
C1 C2 C3 C4 176.9(8) . . . . ?
C21 C2 C1 C28 128.7(9) . . . . ?
C21 C2 C1 C22 -54.0(11) . . . . ?
C21 C2 C3 Cl1 176.3(6) . . . . ?
C21 C2 C3 C4 2.0(13) . . . . ?
C21 C20 C5 C4 -4.2(14) . . . . ?
C21 C20 C5 C6 173.8(8) . . . . ?
C32 C33 C28 C29 -0.4(12) . . . . ?
C32 C33 C28 C1 177.7(8) . . . . ?
C6 N1 C18 C13 -5.3(9) . . . . ?
C6 N1 C18 C17 175.1(6) . . . . ?
C6 C7 C12 C11 178.5(6) . . . . ?
C6 C7 C12 C13 -1.8(7) . . . . ?
C3 C2 C1 C28 -45.9(12) . . . . ?
C3 C2 C1 C22 131.4(8) . . . . ?
C3 C2 C21 Cl2 176.0(6) . . . . ?
C3 C2 C21 C20 -0.7(13) . . . . ?
C3 C4 C5 C20 5.4(14) . . . . ?
C3 C4 C5 C6 -172.5(8) . . . . ?
C5 C4 C3 Cl1 -178.8(7) . . . . ?
C5 C4 C3 C2 -4.4(14) . . . . ?
C5 C6 C7 C8 -7.5(9) . . . . ?
C5 C6 C7 C12 174.0(6) . . . . ?
C23 C24 C25 Cl4 179.4(4) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C23 C22 C1 175.9(5) . . . . ?
C24 C23 C22 C27 0.0 . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 Cl5 -177.8(4) . . . . ?
C25 C26 C27 C22 0.0 . . . . ?
C26 C27 C22 C1 -175.9(5) . . . . ?
C26 C27 C22 C23 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C19 N1 C6 C5 13.9(12) . . . . ?
C19 N1 C6 C7 -171.1(7) . . . . ?
C19 N1 C18 C13 170.7(6) . . . . ?
C19 N1 C18 C17 -8.9(9) . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C11 C12 C13 C14 2.7(7) . . . . ?
C11 C12 C13 C18 -179.0(4) . . . . ?
C10 C11 C12 C7 0.0 . . . . ?
C10 C11 C12 C13 -179.7(6) . . . . ?
C10 C9 C8 C7 0.0 . . . . ?
C9 C8 C7 C6 -178.5(6) . . . . ?
C9 C8 C7 C12 0.0 . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
C8 C7 C12 C13 179.7(6) . . . . ?
C7 C6 C5 C4 71.7(11) . . . . ?
C7 C6 C5 C20 -106.2(9) . . . . ?
C7 C12 C13 C14 -177.0(4) . . . . ?
C7 C12 C13 C18 1.3(7) . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C12 C13 C18 N1 2.1(7) . . . . ?
C12 C13 C18 C17 -178.4(6) . . . . ?
C14 C13 C18 N1 -179.6(6) . . . . ?
C14 C13 C18 C17 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C13 C18 C17 C16 0.0 . . . . ?
C18 N1 C6 C5 -170.2(7) . . . . ?
C18 N1 C6 C7 4.8(11) . . . . ?
C18 C17 C16 C15 0.0 . . . . ?
C17 C16 C15 C14 0.0 . . . . ?
C15 C14 C13 C12 178.3(6) . . . . ?
C15 C14 C13 C18 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
