# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_ks2110b
_database_code_depnum_ccdc_archive 'CCDC 2178575'
loop_
_audit_author_name
_audit_author_address
'Taisuke Matsumoto '
;Kyushu University
Japan
;
_audit_update_record             
;
2022-06-13 deposited with the CCDC.	2022-12-30 downloaded from the CCDC.
;
_audit_creation_date             2021-10-05
_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         'C36 H28 N2 S2'
_chemical_formula_sum            'C36 H28 N2 S2'
_chemical_formula_weight         552.72
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
_chemical_oxdiff_usercomment     100K
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   25.8351(9)
_cell_length_b                   12.3566(5)
_cell_length_c                   8.2933(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2647.50(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10845
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.6810
_cell_measurement_theta_min      2.2350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1160
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
12 -5 10 0.0739
35 -4 2 0.0482
8 4 -11 0.0721
-35 4 -2 0.0255
-2 4 11 0.0765
9 17 -1 0.0394
-8 -17 -1 0.0076

_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.055
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
12.1393 -5.4651 10.4097 0.0340 -0.4862 0.8732
34.5054 -4.4107 2.2583 0.0695 -0.9932 0.0933
7.9259 3.7344 -11.1460 0.0044 -0.0622 -0.9981
-34.7971 4.2831 -1.8723 -0.0696 0.9958 -0.0587
-1.6412 4.2295 11.3186 0.4694 0.0328 0.8824
8.6817 16.9121 -0.5979 0.9501 0.0664 -0.3048
-8.2628 -16.9420 -0.7074 -0.9782 -0.0684 0.1961

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            28457
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.281
_diffrn_ambient_temperature      100
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      5.00  79.00   0.50   10.00    --  -10.20  45.00  90.00  148
  2  ω    -99.00 -31.00   0.50   10.00    --  -10.20  45.00 150.00  136
  3  ω    -15.00  79.00   0.50   10.00    --  -10.20  45.00 150.00  188
  4  ω    -99.00 -19.00   0.50   10.00    --  -10.20  45.00  90.00  160
  5  ω    -17.00  10.00   0.50   10.00    --  -10.20  45.00 -18.33   54
  6  ω    -56.00 -30.00   0.50   10.00    --  -10.20  45.00 -18.33   52
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC HyPix-6000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0073326000
_diffrn_orient_matrix_UB_12      0.0532156000
_diffrn_orient_matrix_UB_13      0.0226531000
_diffrn_orient_matrix_UB_21      -0.0261247000
_diffrn_orient_matrix_UB_22      0.0170823000
_diffrn_orient_matrix_UB_23      -0.0072710000
_diffrn_orient_matrix_UB_31      -0.0043203000
_diffrn_orient_matrix_UB_32      -0.0128990000
_diffrn_orient_matrix_UB_33      0.0821495000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              FR-E+
_reflns_Friedel_coverage         0.800
_reflns_Friedel_fraction_full    0.940
_reflns_Friedel_fraction_max     0.919
_reflns_number_gt                5402
_reflns_number_total             5846
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 
;
 Flack x determined using 2234 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.09(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5846
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0322
_refine_ls_restrained_S_all      1.028
_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)+(0.0407P)²+0.6279P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0768
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C8(H8), C9(H9), C10(H10), C14(H14), C15(H15), C16(H16), C17(H17),
 C19(H19), C26(H26), C27(H27), C28(H28), C32(H32), C33(H33), C34(H34), C35(H35)
2.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.32091(9) 0.38928(18) 0.5990(3) 0.0146(5) Uani 1 1 d . . . . .
H1 H 0.294311 0.358719 0.663675 0.018 Uiso 1 1 calc R . . . .
C2 C 0.31319(8) 0.49116(18) 0.5299(3) 0.0141(5) Uani 1 1 d . . . . .
C3 C 0.35169(9) 0.53824(17) 0.4347(3) 0.0146(5) Uani 1 1 d . . . . .
C4 C 0.34104(9) 0.64436(18) 0.3462(3) 0.0150(5) Uani 1 1 d . . . . .
C5 C 0.39129(9) 0.7034(2) 0.3035(3) 0.0213(5) Uani 1 1 d . . . . .
H5A H 0.383075 0.771627 0.248870 0.032 Uiso 1 1 calc GR . . . .
H5B H 0.412169 0.657859 0.231870 0.032 Uiso 1 1 calc GR . . . .
H5C H 0.410796 0.718573 0.402267 0.032 Uiso 1 1 calc GR . . . .
C6 C 0.31192(9) 0.61680(19) 0.1889(3) 0.0179(5) Uani 1 1 d . . . . .
H6A H 0.280353 0.576378 0.214669 0.027 Uiso 1 1 calc GR . . . .
H6B H 0.334197 0.572667 0.119422 0.027 Uiso 1 1 calc GR . . . .
H6C H 0.302735 0.683875 0.132682 0.027 Uiso 1 1 calc GR . . . .
C7 C 0.30450(9) 0.71342(18) 0.4462(3) 0.0166(5) Uani 1 1 d . . . . .
C8 C 0.30228(10) 0.82609(19) 0.4311(3) 0.0211(5) Uani 1 1 d . . . . .
H8 H 0.328567 0.862286 0.371895 0.025 Uiso 1 1 calc R . . . .
C9 C 0.26305(11) 0.8861(2) 0.4998(3) 0.0248(6) Uani 1 1 d . . . . .
H9 H 0.262219 0.962487 0.486708 0.030 Uiso 1 1 calc R . . . .
C10 C 0.22483(10) 0.8342(2) 0.5881(3) 0.0241(6) Uani 1 1 d . . . . .
H10 H 0.196890 0.874431 0.632211 0.029 Uiso 1 1 calc R . . . .
C11 C 0.22754(9) 0.72283(19) 0.6118(3) 0.0195(5) Uani 1 1 d . . . . .
C12 C 0.26689(9) 0.66245(18) 0.5403(3) 0.0168(5) Uani 1 1 d . . . . .
C13 C 0.21791(9) 0.4959(2) 0.5362(3) 0.0155(5) Uani 1 1 d . . . . .
C14 C 0.21268(9) 0.40483(18) 0.4392(3) 0.0181(5) Uani 1 1 d . . . . .
H14 H 0.242450 0.372571 0.392183 0.022 Uiso 1 1 calc R . . . .
C15 C 0.16411(10) 0.3609(2) 0.4109(3) 0.0235(6) Uani 1 1 d . . . . .
H15 H 0.160751 0.298519 0.344839 0.028 Uiso 1 1 calc R . . . .
C16 C 0.12020(10) 0.4080(2) 0.4789(3) 0.0267(6) Uani 1 1 d . . . . .
H16 H 0.086961 0.377833 0.459245 0.032 Uiso 1 1 calc R . . . .
C17 C 0.12522(9) 0.4979(2) 0.5743(3) 0.0248(6) Uani 1 1 d . . . . .
H17 H 0.095314 0.530746 0.619635 0.030 Uiso 1 1 calc R . . . .
C18 C 0.17396(9) 0.5415(2) 0.6053(3) 0.0192(5) Uani 1 1 d . . . . .
C19 C 0.39740(9) 0.48178(18) 0.4140(3) 0.0152(5) Uani 1 1 d . . . . .
H19 H 0.424337 0.513102 0.351505 0.018 Uiso 1 1 calc R . . . .
C20 C 0.40489(9) 0.38055(18) 0.4822(3) 0.0149(5) Uani 1 1 d . . . . .
C21 C 0.36649(9) 0.33141(18) 0.5757(3) 0.0147(5) Uani 1 1 d . . . . .
C22 C 0.37776(9) 0.22109(18) 0.6522(3) 0.0154(5) Uani 1 1 d . . . . .
C23 C 0.40913(10) 0.2375(2) 0.8089(3) 0.0203(5) Uani 1 1 d . . . . .
H23A H 0.439695 0.281912 0.786026 0.030 Uiso 1 1 calc GR . . . .
H23B H 0.420095 0.167010 0.850829 0.030 Uiso 1 1 calc GR . . . .
H23C H 0.387491 0.274070 0.889241 0.030 Uiso 1 1 calc GR . . . .
C24 C 0.32773(9) 0.16115(18) 0.6945(3) 0.0191(5) Uani 1 1 d . . . . .
H24A H 0.307121 0.205344 0.768738 0.029 Uiso 1 1 calc GR . . . .
H24B H 0.336202 0.092010 0.746036 0.029 Uiso 1 1 calc GR . . . .
H24C H 0.307830 0.147731 0.595929 0.029 Uiso 1 1 calc GR . . . .
C25 C 0.41180(9) 0.15530(19) 0.5382(3) 0.0153(5) Uani 1 1 d . . . . .
C26 C 0.41015(9) 0.04256(19) 0.5286(3) 0.0179(5) Uani 1 1 d . . . . .
H26 H 0.384589 0.003946 0.587520 0.021 Uiso 1 1 calc R . . . .
C27 C 0.44531(10) -0.01385(19) 0.4343(3) 0.0209(5) Uani 1 1 d . . . . .
H27 H 0.444204 -0.090687 0.432558 0.025 Uiso 1 1 calc R . . . .
C28 C 0.48194(9) 0.03972(19) 0.3427(3) 0.0185(5) Uani 1 1 d . . . . .
H28 H 0.506190 0.000489 0.279470 0.022 Uiso 1 1 calc R . . . .
C29 C 0.48254(9) 0.15225(18) 0.3450(3) 0.0163(5) Uani 1 1 d . . . . .
C30 C 0.44870(9) 0.20964(17) 0.4447(3) 0.0149(5) Uani 1 1 d . . . . .
C31 C 0.49913(8) 0.37676(18) 0.4357(3) 0.0156(5) Uani 1 1 d . . . . .
C32 C 0.50988(9) 0.46884(19) 0.5269(3) 0.0171(5) Uani 1 1 d . . . . .
H32 H 0.485264 0.494457 0.602978 0.021 Uiso 1 1 calc R . . . .
C33 C 0.55635(10) 0.5230(2) 0.5069(3) 0.0199(5) Uani 1 1 d . . . . .
H33 H 0.563010 0.587144 0.566647 0.024 Uiso 1 1 calc R . . . .
C34 C 0.59322(9) 0.4842(2) 0.4000(3) 0.0207(5) Uani 1 1 d . . . . .
H34 H 0.624775 0.522417 0.385133 0.025 Uiso 1 1 calc R . . . .
C35 C 0.58404(9) 0.39000(19) 0.3152(3) 0.0190(5) Uani 1 1 d . . . . .
H35 H 0.609989 0.361277 0.246268 0.023 Uiso 1 1 calc R . . . .
C36 C 0.53674(9) 0.33713(18) 0.3309(3) 0.0170(5) Uani 1 1 d . . . . .
N1 N 0.26642(7) 0.54802(15) 0.5582(2) 0.0149(4) Uani 1 1 d . . . . .
N2 N 0.45107(7) 0.32342(14) 0.4487(3) 0.0163(4) Uani 1 1 d . . . . .
S1 S 0.18067(2) 0.65633(5) 0.72990(8) 0.02400(15) Uani 1 1 d . . . . .
S2 S 0.52268(2) 0.22413(4) 0.20954(8) 0.01991(14) Uani 1 1 d . . . . .


_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
C1 C2 1.398(3) . ?
C1 C21 1.391(3) . ?
C2 C3 1.397(3) . ?
C2 N1 1.417(3) . ?
C3 C4 1.527(3) . ?
C3 C19 1.382(3) . ?
C4 C5 1.531(3) . ?
C4 C6 1.544(3) . ?
C4 C7 1.519(3) . ?
C7 C8 1.399(3) . ?
C7 C12 1.396(4) . ?
C8 C9 1.379(4) . ?
C9 C10 1.387(4) . ?
C10 C11 1.391(3) . ?
C11 C12 1.394(3) . ?
C11 S1 1.761(3) . ?
C12 N1 1.422(3) . ?
C13 C14 1.390(3) . ?
C13 C18 1.391(3) . ?
C13 N1 1.421(3) . ?
C14 C15 1.387(3) . ?
C15 C16 1.394(4) . ?
C16 C17 1.371(4) . ?
C17 C18 1.393(3) . ?
C18 S1 1.764(3) . ?
C19 C20 1.387(3) . ?
C20 C21 1.398(3) . ?
C20 N2 1.414(3) . ?
C21 C22 1.531(3) . ?
C22 C23 1.545(3) . ?
C22 C24 1.531(3) . ?
C22 C25 1.525(3) . ?
C25 C26 1.396(3) . ?
C25 C30 1.400(3) . ?
C26 C27 1.387(4) . ?
C27 C28 1.382(4) . ?
C28 C29 1.391(3) . ?
C29 C30 1.397(3) . ?
C29 S2 1.768(2) . ?
C30 N2 1.408(3) . ?
C31 C32 1.394(3) . ?
C31 C36 1.393(3) . ?
C31 N2 1.410(3) . ?
C32 C33 1.385(3) . ?
C33 C34 1.387(4) . ?
C34 C35 1.381(4) . ?
C35 C36 1.392(3) . ?
C36 S2 1.759(2) . ?

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
C21 C1 C2 121.8(2) . . ?
C1 C2 N1 120.0(2) . . ?
C3 C2 C1 120.4(2) . . ?
C3 C2 N1 119.6(2) . . ?
C2 C3 C4 120.1(2) . . ?
C19 C3 C2 117.9(2) . . ?
C19 C3 C4 121.8(2) . . ?
C3 C4 C5 111.58(19) . . ?
C3 C4 C6 107.71(18) . . ?
C5 C4 C6 108.8(2) . . ?
C7 C4 C3 109.4(2) . . ?
C7 C4 C5 112.70(19) . . ?
C7 C4 C6 106.40(19) . . ?
C8 C7 C4 122.4(2) . . ?
C12 C7 C4 119.0(2) . . ?
C12 C7 C8 118.1(2) . . ?
C9 C8 C7 121.9(2) . . ?
C8 C9 C10 119.5(2) . . ?
C9 C10 C11 119.8(2) . . ?
C10 C11 C12 120.4(2) . . ?
C10 C11 S1 120.3(2) . . ?
C12 C11 S1 119.25(18) . . ?
C7 C12 N1 120.9(2) . . ?
C11 C12 C7 120.3(2) . . ?
C11 C12 N1 118.8(2) . . ?
C14 C13 C18 119.2(2) . . ?
C14 C13 N1 121.8(2) . . ?
C18 C13 N1 118.9(2) . . ?
C15 C14 C13 120.2(2) . . ?
C14 C15 C16 120.3(3) . . ?
C17 C16 C15 119.6(2) . . ?
C16 C17 C18 120.3(2) . . ?
C13 C18 C17 120.4(2) . . ?
C13 C18 S1 119.14(19) . . ?
C17 C18 S1 120.5(2) . . ?
C3 C19 C20 121.6(2) . . ?
C19 C20 C21 121.3(2) . . ?
C19 C20 N2 119.2(2) . . ?
C21 C20 N2 119.4(2) . . ?
C1 C21 C20 117.0(2) . . ?
C1 C21 C22 124.1(2) . . ?
C20 C21 C22 118.8(2) . . ?
C21 C22 C23 109.33(19) . . ?
C24 C22 C21 111.42(19) . . ?
C24 C22 C23 108.3(2) . . ?
C25 C22 C21 109.14(19) . . ?
C25 C22 C23 106.77(19) . . ?
C25 C22 C24 111.79(19) . . ?
C26 C25 C22 123.3(2) . . ?
C26 C25 C30 117.9(2) . . ?
C30 C25 C22 118.7(2) . . ?
C27 C26 C25 120.9(2) . . ?
C28 C27 C26 121.2(2) . . ?
C27 C28 C29 118.6(2) . . ?
C28 C29 C30 120.6(2) . . ?
C28 C29 S2 120.01(19) . . ?
C30 C29 S2 119.23(17) . . ?
C25 C30 N2 119.7(2) . . ?
C29 C30 C25 120.7(2) . . ?
C29 C30 N2 119.6(2) . . ?
C32 C31 N2 121.0(2) . . ?
C36 C31 C32 119.1(2) . . ?
C36 C31 N2 119.8(2) . . ?
C33 C32 C31 120.2(2) . . ?
C32 C33 C34 120.3(2) . . ?
C35 C34 C33 119.9(2) . . ?
C34 C35 C36 120.0(2) . . ?
C31 C36 S2 119.48(18) . . ?
C35 C36 C31 120.4(2) . . ?
C35 C36 S2 120.05(19) . . ?
C2 N1 C12 117.92(19) . . ?
C2 N1 C13 120.39(19) . . ?
C13 N1 C12 116.44(19) . . ?
C30 N2 C20 117.80(18) . . ?
C30 N2 C31 120.24(18) . . ?
C31 N2 C20 121.64(17) . . ?
C11 S1 C18 96.72(12) . . ?
C36 S2 C29 99.00(11) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.043
_oxdiff_exptl_absorpt_empirical_full_min 0.962
####################################################################### 
# 
# 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_ks2203b_auto
_database_code_depnum_ccdc_archive 'CCDC 2178578'
loop_
_audit_author_name
_audit_author_address
'Taisuke Matsumoto '
;Kyushu University
Japan
;
_audit_update_record             
;
2022-06-13 deposited with the CCDC.	2022-12-30 downloaded from the CCDC.
;
_audit_creation_date             2022-03-18
_audit_creation_method           
;
Olex2 1.5-ac5-020
(compiled 2021.11.16 svn.r5db059d7 for Rigaku Oxford Diffraction, GUI svn.r6430)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C2 F6 N O4 S2, C30 H24 N2'
_chemical_formula_sum            'C32 H24 F6 N3 O4 S2'
_chemical_formula_weight         692.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.5219(3)
_cell_length_b                   7.73607(11)
_cell_length_c                   22.8391(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.7930(17)
_cell_angle_gamma                90
_cell_volume                     3019.01(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9328
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.2660
_cell_measurement_theta_min      3.9530
_shelx_estimated_absorpt_T_max   0.925
_shelx_estimated_absorpt_T_min   0.617
_exptl_absorpt_coefficient_mu    2.326
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.41a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.034
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            14341
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.492
_diffrn_reflns_theta_min         3.970
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     99.00 138.00   0.50    0.05    --  107.00  15.00 150.00   78
  2  ω    107.00 178.00   0.50    0.05    --  107.00  77.00  60.00  142
  3  ω     99.00 138.00   0.50    0.05    --  107.00  15.00-120.00   78
  4  ω     99.00 130.00   0.50    0.05    --  107.00  15.00-180.00   62
  5  ω     33.00  92.00   0.50    0.05    --  107.00 -94.00-120.00  118
  6  ω     33.00  92.00   0.50    0.05    --  107.00 -94.00-150.00  118
  7  ω     33.00  92.00   0.50    0.05    --  107.00 -94.00 -90.00  118
  8  ω     38.00  70.00   0.50    0.05    --  107.00 -77.00-180.00   64
  9  ω     49.00  77.00   0.50    0.05    --  107.00 -77.00 -90.00   56
 10  ω     39.00  77.00   0.50    0.05    --  107.00 -77.00 -60.00   76
 11  ω     33.00  77.00   0.50    0.05    --  107.00 -77.00 150.00   88
 12  ω   -134.00 -95.00   0.50    0.05    -- -104.00 -15.00-150.00   78
 13  ω   -134.00 -95.00   0.50    0.05    -- -104.00 -15.00-180.00   78
 14  ω   -175.00 -92.00   0.50    0.05    -- -104.00 -56.00 -51.08  166
 15  ω   -175.00 -94.00   0.50    0.05    -- -104.00 -47.00  23.24  162
 16  ω    -17.00  32.00   0.50    0.05    --  -44.36  38.00-120.00   98
 17  ω    -17.00  32.00   0.50    0.05    --  -44.36  38.00 -90.00   98
 18  ω    -17.00  32.00   0.50    0.05    --  -44.36  38.00-150.00   98
 19  ω    -17.00  32.00   0.50    0.05    --  -44.36  38.00 -60.00   98
 20  ω    -17.00  32.00   0.50    0.05    --  -44.36  38.00   0.00   98
 21  ω    -65.00  20.00   0.50    0.05    --  -44.36  77.00 150.00  170
 22  ω   -116.00 -91.00   0.50    0.05    --  -44.48 -51.00 -42.02   50
 23  ω    -27.00  -1.00   0.50    0.05    --  -44.48  57.00-120.00   52
 24  ω     33.00  59.00   0.50    0.05    --  107.00-100.00 -88.53   52
 25  ω     69.00  94.00   0.50    0.05    --  107.00-100.00 -88.53   50
 26  ω     99.00 124.00   0.50    0.05    --  107.00  15.00-150.00   50
 27  ω     67.00  92.00   0.50    0.05    --  107.00 -94.00-180.00   50
 28  ω     69.00  95.00   0.50    0.05    --  107.00 -89.00 138.60   52
 29  ω     69.00  95.00   0.50    0.05    --  107.00 -89.00-166.99   52
 30  ω   -118.00 -67.00   0.50    0.05    --  -44.48 -50.00  54.66  102
 31  ω   -118.00 -34.00   0.50    0.05    --  -44.48 -50.00 134.88  168
 32  ω   -118.00 -34.00   0.50    0.05    --  -44.48 -50.00 -20.62  168
 33  ω   -117.00 -33.00   0.50    0.05    --  -44.48 -52.00-143.71  168
 34  ω      1.00  76.00   0.50    0.05    --   44.48 -99.00  90.00  150
 35  ω     33.00  59.00   0.50    0.05    --   44.48  53.00  83.70   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0697469000
_diffrn_orient_matrix_UB_12      -0.0080688000
_diffrn_orient_matrix_UB_13      -0.0545417000
_diffrn_orient_matrix_UB_21      -0.0570151000
_diffrn_orient_matrix_UB_22      -0.0040439000
_diffrn_orient_matrix_UB_23      0.0425851000
_diffrn_orient_matrix_UB_31      -0.0039803000
_diffrn_orient_matrix_UB_32      0.1987866000
_diffrn_orient_matrix_UB_33      -0.0013132000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2731
_reflns_number_total             3028
_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       'CrysAlisPro 1.171.42.41a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.41a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.41a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-ac5-020 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-020 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3028
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.056
_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)+(0.0617P)²+3.2010P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1167
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 S1-C17 \\sim S1-C16
 with sigma of 0.02
 F6-C17 \\sim F3-C16
 with sigma of 0.02
 F4-C17 \\sim F1-C16
 with sigma of 0.02
 F6-F5 \\sim F3-F2
 with sigma of 0.04
 C17-F5 \\sim C16-F2
 with sigma of 0.02
 F4-F5 \\sim F1-F2
 with sigma of 0.04
 S1-F6 \\sim S1-F3
 with sigma of 0.04
 S1-F4 \\sim S1-F1
 with sigma of 0.04
 S1-F5 \\sim S1-F2
 with sigma of 0.04
 F6-F4 \\sim F3-F1
 with sigma of 0.04
3. Others
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(C16)=1-FVAR(1)
 Sof(F4)=Sof(F5)=Sof(F6)=Sof(C17)=FVAR(1)
 Fixed Sof: O1(0.5) O2(0.5) N2(0.5) O3(0.5) O4(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.22655(2) 0.35643(6) 0.44974(2) 0.03122(16) Uani 1 1 d D . . . .
F1 F 0.29842(14) 0.6425(4) 0.49299(16) 0.0430(8) Uani 0.503(4) 1 d D . P A 1
F2 F 0.30134(14) 0.5892(3) 0.40121(11) 0.0466(8) Uani 0.503(4) 1 d D . P A 1
F3 F 0.3729(5) 0.4401(12) 0.4738(6) 0.0486(16) Uani 0.503(4) 1 d D . P A 1
O1 O 0.15466(14) 0.4682(4) 0.42508(12) 0.0392(6) Uani 0.5 1 d . . P A 1
O2 O 0.23997(18) 0.2323(4) 0.40869(13) 0.0385(6) Uani 0.5 1 d . . P A 1
N2 N 0.22261(17) 0.3115(4) 0.51372(12) 0.0281(6) Uani 0.5 1 d . . P A 1
C16 C 0.3045(5) 0.5187(11) 0.4550(3) 0.0269(16) Uani 0.503(4) 1 d D . P A 1
F4 F 0.30636(14) 0.5803(4) 0.52699(13) 0.0402(7) Uani 0.497(4) 1 d D . P A 2
F5 F 0.27587(14) 0.6599(3) 0.43426(10) 0.0390(8) Uani 0.497(4) 1 d D . P A 2
F6 F 0.3705(5) 0.4838(12) 0.4641(5) 0.0511(17) Uani 0.497(4) 1 d D . P A 2
O3 O 0.16393(14) 0.4048(4) 0.47162(15) 0.0463(7) Uani 0.5 1 d . . P A 2
O4 O 0.2272(2) 0.3234(5) 0.38999(12) 0.0484(8) Uani 0.5 1 d . . P A 2
C17 C 0.2987(5) 0.5280(12) 0.4712(4) 0.0310(19) Uani 0.497(4) 1 d D . P A 2
N1 N 0.55285(9) 0.86608(18) 0.61486(7) 0.0336(4) Uani 1 1 d . . . . .
C1 C 0.52721(9) 0.9329(2) 0.55812(8) 0.0305(4) Uani 1 1 d . . . . .
C2 C 0.49458(9) 0.8234(2) 0.50942(8) 0.0306(4) Uani 1 1 d . . . . .
H2 H 0.490940 0.702760 0.516132 0.037 Uiso 1 1 calc R U . . .
C3 C 0.46841(9) 0.8876(2) 0.45328(8) 0.0312(4) Uani 1 1 d . . . . .
H3 H 0.446892 0.811456 0.421246 0.037 Uiso 1 1 calc R U . . .
C4 C 0.52193(12) 0.7054(2) 0.63126(9) 0.0388(4) Uani 1 1 d . . . . .
C5 C 0.57338(15) 0.5784(3) 0.65905(9) 0.0467(5) Uani 1 1 d . . . . .
H5 H 0.628310 0.596607 0.666523 0.056 Uiso 1 1 calc R U . . .
C6 C 0.5434(2) 0.4244(3) 0.67577(10) 0.0610(7) Uani 1 1 d . . . . .
H6 H 0.578102 0.337050 0.695078 0.073 Uiso 1 1 calc R U . . .
C7 C 0.4638(2) 0.3974(3) 0.66461(12) 0.0702(9) Uani 1 1 d . . . . .
H7 H 0.443774 0.291363 0.675892 0.084 Uiso 1 1 calc R U . . .
C8 C 0.41371(18) 0.5237(3) 0.63719(13) 0.0670(8) Uani 1 1 d . . . . .
H8 H 0.358851 0.504247 0.629382 0.080 Uiso 1 1 calc R U . . .
C9 C 0.44191(14) 0.6803(3) 0.62057(12) 0.0506(6) Uani 1 1 d . . . . .
H9 H 0.406819 0.768270 0.602235 0.061 Uiso 1 1 calc R U . . .
C10 C 0.60780(11) 0.9546(2) 0.66071(8) 0.0353(4) Uani 1 1 d . . . . .
C11 C 0.67221(11) 1.0379(2) 0.64754(9) 0.0360(4) Uani 1 1 d . . . . .
H11 H 0.681349 1.034109 0.608079 0.043 Uiso 1 1 calc R U . . .
C12 C 0.72330(12) 1.1273(3) 0.69302(10) 0.0438(5) Uani 1 1 d . . . . .
H12 H 0.766865 1.186908 0.684304 0.053 Uiso 1 1 calc R U . . .
C13 C 0.71084(15) 1.1294(3) 0.75089(10) 0.0524(6) Uani 1 1 d . . . . .
H13 H 0.745228 1.192487 0.781475 0.063 Uiso 1 1 calc R U . . .
C14 C 0.64859(16) 1.0403(3) 0.76414(10) 0.0538(6) Uani 1 1 d . . . . .
H14 H 0.641387 1.038678 0.804160 0.065 Uiso 1 1 calc R U . . .
C15 C 0.59655(14) 0.9530(3) 0.71940(9) 0.0453(5) Uani 1 1 d . . . . .
H15 H 0.553483 0.892407 0.728551 0.054 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
S1 O1 1.529(2) . ?
S1 O2 1.398(3) . ?
S1 N2 1.688(3) 7_556 ?
S1 N2 1.518(3) . ?
S1 C16 1.839(8) . ?
S1 O3 1.355(3) . ?
S1 O4 1.391(3) . ?
S1 C17 1.824(9) . ?
F1 C16 1.313(8) . ?
F2 C16 1.334(8) . ?
F3 C16 1.328(9) . ?
O2 N2 1.781(4) 7_556 ?
N2 N2 1.576(5) 7_556 ?
F4 C17 1.315(8) . ?
F5 C17 1.328(9) . ?
F6 C17 1.346(9) . ?
N1 C1 1.375(2) . ?
N1 C4 1.438(2) . ?
N1 C10 1.431(2) . ?
C1 C2 1.415(3) . ?
C1 C3 1.418(2) 5_676 ?
C2 C3 1.357(3) . ?
C4 C5 1.388(3) . ?
C4 C9 1.383(3) . ?
C5 C6 1.389(3) . ?
C6 C7 1.376(4) . ?
C7 C8 1.370(4) . ?
C8 C9 1.392(3) . ?
C10 C11 1.389(3) . ?
C10 C15 1.397(3) . ?
C11 C12 1.395(3) . ?
C12 C13 1.387(3) . ?
C13 C14 1.380(4) . ?
C14 C15 1.385(3) . ?

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 N2 156.81(14) . 7_556 ?
O1 S1 C16 100.2(3) . . ?
O2 S1 O1 112.86(17) . . ?
O2 S1 N2 122.59(17) . . ?
O2 S1 N2 69.78(17) . 7_556 ?
O2 S1 C16 106.2(3) . . ?
N2 S1 O1 105.95(15) . . ?
N2 S1 N2 58.63(17) . 7_556 ?
N2 S1 C16 106.6(3) . . ?
N2 S1 C16 101.0(3) 7_556 . ?
O3 S1 O4 126.5(2) . . ?
O3 S1 C17 105.7(3) . . ?
O4 S1 C17 104.0(3) . . ?
S1 O2 N2 62.78(14) . 7_556 ?
S1 N2 S1 121.37(17) . 7_556 ?
S1 N2 O2 47.44(12) 7_556 7_556 ?
S1 N2 O2 156.4(2) . 7_556 ?
S1 N2 N2 66.06(18) . 7_556 ?
N2 N2 S1 55.31(17) 7_556 7_556 ?
N2 N2 O2 99.1(2) 7_556 7_556 ?
F1 C16 S1 111.9(5) . . ?
F1 C16 F2 108.5(6) . . ?
F1 C16 F3 108.6(9) . . ?
F2 C16 S1 110.0(5) . . ?
F3 C16 S1 108.2(7) . . ?
F3 C16 F2 109.6(7) . . ?
F4 C17 S1 113.6(5) . . ?
F4 C17 F5 109.3(6) . . ?
F4 C17 F6 107.3(8) . . ?
F5 C17 S1 107.1(5) . . ?
F5 C17 F6 106.1(7) . . ?
F6 C17 S1 113.2(7) . . ?
C1 N1 C4 120.48(15) . . ?
C1 N1 C10 122.42(14) . . ?
C10 N1 C4 117.03(15) . . ?
N1 C1 C2 120.42(15) . . ?
N1 C1 C3 121.45(16) . 5_676 ?
C2 C1 C3 118.12(16) . 5_676 ?
C3 C2 C1 121.11(16) . . ?
C2 C3 C1 120.77(17) . 5_676 ?
C5 C4 N1 119.12(19) . . ?
C9 C4 N1 120.07(18) . . ?
C9 C4 C5 120.79(19) . . ?
C4 C5 C6 119.1(2) . . ?
C7 C6 C5 120.6(2) . . ?
C8 C7 C6 119.8(2) . . ?
C7 C8 C9 121.0(3) . . ?
C4 C9 C8 118.8(2) . . ?
C11 C10 N1 120.73(17) . . ?
C11 C10 C15 120.40(18) . . ?
C15 C10 N1 118.86(18) . . ?
C10 C11 C12 119.1(2) . . ?
C13 C12 C11 120.3(2) . . ?
C14 C13 C12 120.1(2) . . ?
C13 C14 C15 120.3(2) . . ?
C14 C15 C10 119.6(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.344
_oxdiff_exptl_absorpt_empirical_full_min 0.724
####################################################################### 
# 
# 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_ks2110c
_database_code_depnum_ccdc_archive 'CCDC 2178576'
loop_
_audit_author_name
_audit_author_address
'Taisuke Matsumoto '
;Kyushu University
Japan
;
_audit_update_record             
;
2022-06-13 deposited with the CCDC.	2022-12-30 downloaded from the CCDC.
;
_audit_creation_date             2021-10-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H28 N2 S2'
_chemical_formula_sum            'C36 H28 N2 S2'
_chemical_formula_weight         552.72
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      tetragonal
_space_group_IT_number           82
_space_group_name_H-M_alt        'I -4'
_space_group_name_Hall           'I -4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   25.3366(5)
_cell_length_b                   25.3366(5)
_cell_length_c                   9.1010(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5842.3(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10759
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.6480
_cell_measurement_theta_min      2.3160
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2320
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 10 -12 0.1470
-31 18 -1 0.0285
-3 -8 12 0.1596
31 -17 0 0.0197
-27 -23 -1 0.0076
27 23 0 0.0109

_exptl_crystal_size_max          0.332
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.032
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.5368 9.8247 -12.3350 -0.0593 -0.2377 0.9695
-30.6895 18.2082 -0.8775 -0.2416 -0.9690 -0.0526
-3.2602 -8.3444 12.4221 0.0387 0.1551 -0.9871
31.1957 -17.4757 -0.3657 0.2391 0.9590 0.1521
-26.6993 -23.4571 -1.0439 -0.9782 -0.0684 -0.1961
26.8570 23.4508 0.0069 0.9592 0.0671 0.2747

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            20806
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.475
_diffrn_reflns_theta_min         2.274
_diffrn_ambient_temperature      100
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     69.00  94.00   0.50   60.00    --    5.00  45.00   0.00   50
  2  ω    -88.00  -8.00   0.50   60.00    --  -10.20  45.00 150.00  160
  3  ω    -99.00  28.00   0.50   60.00    --  -10.20  45.00  30.00  254
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC HyPix-6000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0187756000
_diffrn_orient_matrix_UB_12      0.0193930000
_diffrn_orient_matrix_UB_13      0.0210672000
_diffrn_orient_matrix_UB_21      0.0197342000
_diffrn_orient_matrix_UB_22      -0.0197417000
_diffrn_orient_matrix_UB_23      0.0044019000
_diffrn_orient_matrix_UB_31      0.0064401000
_diffrn_orient_matrix_UB_32      0.0043612000
_diffrn_orient_matrix_UB_33      -0.0748469000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              FR-E+
_reflns_Friedel_coverage         0.849
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.965
_reflns_number_gt                6111
_reflns_number_total             6585
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 
;
 Flack x determined using 2622 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         6585
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0296
_refine_ls_restrained_S_all      1.053
_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)+(0.0374P)²+0.9411P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0704
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C30(H30), C12(H12), C19(H19), C31(H31), C6(H6), C13(H13), C24(H24),
 C8(H8), C14(H14), C15(H15), C7(H7), C33(H33), C32(H32), C26(H26), C25(H25)
2.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C17(H17A,H17B,H17C), C36(H36A,H36B,H36C), C35(H35A,H35B,
 H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.49712(2) 0.82669(2) 0.53201(6) 0.02851(13) Uani 1 1 d . . . . .
S2 S 0.27519(3) 0.53305(2) 1.14244(6) 0.03900(16) Uani 1 1 d . . . . .
N2 N 0.30233(7) 0.59519(6) 0.87686(18) 0.0203(3) Uani 1 1 d . . . . .
N1 N 0.39985(6) 0.76570(6) 0.60012(18) 0.0194(3) Uani 1 1 d . . . . .
C21 C 0.32524(7) 0.63830(7) 0.8022(2) 0.0174(4) Uani 1 1 d . . . . .
C20 C 0.36311(7) 0.62844(7) 0.6944(2) 0.0181(4) Uani 1 1 d . . . . .
C2 C 0.33463(7) 0.73273(7) 0.7719(2) 0.0161(4) Uani 1 1 d . . . . .
C1 C 0.31180(7) 0.68953(7) 0.8414(2) 0.0182(4) Uani 1 1 d . . . . .
H1 H 0.286566 0.695158 0.916971 0.022 Uiso 1 1 calc R U . . .
C29 C 0.24764(8) 0.59241(7) 0.9029(2) 0.0217(4) Uani 1 1 d . . . . .
C3 C 0.37329(7) 0.72268(7) 0.6651(2) 0.0176(4) Uani 1 1 d . . . . .
C4 C 0.31849(8) 0.78979(7) 0.7990(2) 0.0177(4) Uani 1 1 d . . . . .
C10 C 0.40581(7) 0.81165(7) 0.6853(2) 0.0190(4) Uani 1 1 d . . . . .
C18 C 0.28185(8) 0.80672(8) 0.6716(2) 0.0222(4) Uani 1 1 d . . . . .
H18A H 0.300347 0.802205 0.577826 0.033 Uiso 1 1 calc R U . . .
H18B H 0.272013 0.843866 0.683878 0.033 Uiso 1 1 calc R U . . .
H18C H 0.249966 0.784824 0.672200 0.033 Uiso 1 1 calc R U . . .
C30 C 0.21143(8) 0.61721(8) 0.8113(2) 0.0246(4) Uani 1 1 d . . . . .
H30 H 0.223533 0.636288 0.727952 0.030 Uiso 1 1 calc R U . . .
C16 C 0.45587(8) 0.79591(8) 0.4014(2) 0.0239(4) Uani 1 1 d . . . . .
C12 C 0.38217(8) 0.73984(8) 0.3457(2) 0.0231(4) Uani 1 1 d . . . . .
H12 H 0.352225 0.720136 0.376320 0.028 Uiso 1 1 calc R U . . .
C22 C 0.37446(8) 0.57143(7) 0.6514(2) 0.0214(4) Uani 1 1 d . . . . .
C9 C 0.44949(7) 0.84412(8) 0.6643(2) 0.0227(4) Uani 1 1 d . . . . .
C5 C 0.36798(8) 0.82358(7) 0.7924(2) 0.0187(4) Uani 1 1 d . . . . .
C19 C 0.38767(7) 0.67150(7) 0.6293(2) 0.0189(4) Uani 1 1 d . . . . .
H19 H 0.414795 0.665767 0.559024 0.023 Uiso 1 1 calc R U . . .
C31 C 0.15801(9) 0.61434(9) 0.8403(3) 0.0351(5) Uani 1 1 d . . . . .
H31 H 0.133570 0.632258 0.778810 0.042 Uiso 1 1 calc R U . . .
C6 C 0.37661(8) 0.86745(8) 0.8820(2) 0.0251(4) Uani 1 1 d . . . . .
H6 H 0.352270 0.875435 0.958249 0.030 Uiso 1 1 calc R U . . .
C13 C 0.39543(8) 0.74195(9) 0.1977(2) 0.0285(5) Uani 1 1 d . . . . .
H13 H 0.375327 0.722642 0.127909 0.034 Uiso 1 1 calc R U . . .
C24 C 0.40489(9) 0.49456(8) 0.8163(3) 0.0321(5) Uani 1 1 d . . . . .
H24 H 0.433012 0.487025 0.750520 0.039 Uiso 1 1 calc R U . . .
C28 C 0.33337(8) 0.54937(8) 0.8933(2) 0.0223(4) Uani 1 1 d . . . . .
C11 C 0.41253(7) 0.76644(8) 0.4490(2) 0.0200(4) Uani 1 1 d . . . . .
C23 C 0.37242(8) 0.53788(8) 0.7902(2) 0.0238(4) Uani 1 1 d . . . . .
C34 C 0.22945(9) 0.56285(8) 1.0227(2) 0.0296(5) Uani 1 1 d . . . . .
C17 C 0.28797(8) 0.79703(8) 0.9425(2) 0.0234(4) Uani 1 1 d . . . . .
H17A H 0.257662 0.773002 0.943904 0.035 Uiso 1 1 calc R U . . .
H17B H 0.275519 0.833553 0.949666 0.035 Uiso 1 1 calc R U . . .
H17C H 0.311174 0.789160 1.025781 0.035 Uiso 1 1 calc R U . . .
C8 C 0.45590(8) 0.88856(8) 0.7509(3) 0.0294(5) Uani 1 1 d . . . . .
H8 H 0.484894 0.911592 0.734373 0.035 Uiso 1 1 calc R U . . .
C14 C 0.43794(8) 0.77216(9) 0.1517(2) 0.0320(5) Uani 1 1 d . . . . .
H14 H 0.446563 0.774038 0.050207 0.038 Uiso 1 1 calc R U . . .
C36 C 0.32986(8) 0.55247(8) 0.5479(2) 0.0264(4) Uani 1 1 d . . . . .
H36A H 0.295684 0.556803 0.596885 0.040 Uiso 1 1 calc R U . . .
H36B H 0.335267 0.515159 0.523833 0.040 Uiso 1 1 calc R U . . .
H36C H 0.330375 0.573440 0.457430 0.040 Uiso 1 1 calc R U . . .
C15 C 0.46765(8) 0.79943(9) 0.2530(2) 0.0300(5) Uani 1 1 d . . . . .
H15 H 0.496310 0.820723 0.221076 0.036 Uiso 1 1 calc R U . . .
C7 C 0.42014(9) 0.89937(8) 0.8611(3) 0.0310(5) Uani 1 1 d . . . . .
H7 H 0.425505 0.929035 0.923202 0.037 Uiso 1 1 calc R U . . .
C35 C 0.42736(9) 0.56647(9) 0.5726(3) 0.0325(5) Uani 1 1 d . . . . .
H35A H 0.426455 0.587110 0.481511 0.049 Uiso 1 1 calc R U . . .
H35B H 0.434061 0.529314 0.549207 0.049 Uiso 1 1 calc R U . . .
H35C H 0.455543 0.579813 0.636267 0.049 Uiso 1 1 calc R U . . .
C27 C 0.32478(9) 0.51660(8) 1.0136(2) 0.0303(5) Uani 1 1 d . . . . .
C33 C 0.17567(11) 0.55913(9) 1.0485(3) 0.0397(6) Uani 1 1 d . . . . .
H33 H 0.163231 0.538416 1.128307 0.048 Uiso 1 1 calc R U . . .
C32 C 0.14001(10) 0.58510(9) 0.9599(3) 0.0420(7) Uani 1 1 d . . . . .
H32 H 0.103297 0.583073 0.980358 0.050 Uiso 1 1 calc R U . . .
C26 C 0.35619(11) 0.47228(9) 1.0338(3) 0.0410(6) Uani 1 1 d . . . . .
H26 H 0.349686 0.449090 1.113817 0.049 Uiso 1 1 calc R U . . .
C25 C 0.39663(12) 0.46212(9) 0.9378(3) 0.0438(7) Uani 1 1 d . . . . .
H25 H 0.419194 0.432764 0.954265 0.053 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
S1 C16 1.764(2) . ?
S1 C9 1.761(2) . ?
S2 C34 1.761(3) . ?
S2 C27 1.768(3) . ?
N2 C21 1.411(2) . ?
N2 C29 1.408(3) . ?
N2 C28 1.410(3) . ?
N1 C3 1.411(2) . ?
N1 C10 1.407(3) . ?
N1 C11 1.412(2) . ?
C21 C20 1.395(3) . ?
C21 C1 1.388(3) . ?
C20 C22 1.524(3) . ?
C20 C19 1.389(3) . ?
C2 C1 1.390(3) . ?
C2 C3 1.403(3) . ?
C2 C4 1.522(2) . ?
C1 H1 0.9500 . ?
C29 C30 1.390(3) . ?
C29 C34 1.401(3) . ?
C3 C19 1.386(3) . ?
C4 C18 1.546(3) . ?
C4 C5 1.520(3) . ?
C4 C17 1.529(3) . ?
C10 C9 1.392(3) . ?
C10 C5 1.400(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C31 1.381(3) . ?
C16 C11 1.397(3) . ?
C16 C15 1.387(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(3) . ?
C12 C11 1.390(3) . ?
C22 C23 1.523(3) . ?
C22 C36 1.548(3) . ?
C22 C35 1.526(3) . ?
C9 C8 1.384(3) . ?
C5 C6 1.396(3) . ?
C19 H19 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.394(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.381(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.392(3) . ?
C24 C25 1.394(4) . ?
C28 C23 1.395(3) . ?
C28 C27 1.391(3) . ?
C34 C33 1.386(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C8 H8 0.9500 . ?
C8 C7 1.380(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C15 H15 0.9500 . ?
C7 H7 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C27 C26 1.389(3) . ?
C33 H33 0.9500 . ?
C33 C32 1.378(4) . ?
C32 H32 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.371(4) . ?
C25 H25 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
C9 S1 C16 99.52(10) . . ?
C34 S2 C27 99.11(10) . . ?
C29 N2 C21 121.64(16) . . ?
C29 N2 C28 119.34(15) . . ?
C28 N2 C21 117.33(16) . . ?
C3 N1 C11 121.80(16) . . ?
C10 N1 C3 117.38(16) . . ?
C10 N1 C11 120.05(16) . . ?
C20 C21 N2 118.87(16) . . ?
C1 C21 N2 119.95(17) . . ?
C1 C21 C20 121.12(17) . . ?
C21 C20 C22 118.69(17) . . ?
C19 C20 C21 117.87(17) . . ?
C19 C20 C22 123.42(17) . . ?
C1 C2 C3 117.56(16) . . ?
C1 C2 C4 124.21(16) . . ?
C3 C2 C4 118.16(16) . . ?
C21 C1 C2 121.15(17) . . ?
C21 C1 H1 119.4 . . ?
C2 C1 H1 119.4 . . ?
C30 C29 N2 121.73(17) . . ?
C30 C29 C34 119.44(19) . . ?
C34 C29 N2 118.81(19) . . ?
C2 C3 N1 118.89(16) . . ?
C19 C3 N1 119.94(17) . . ?
C19 C3 C2 121.06(16) . . ?
C2 C4 C18 107.67(15) . . ?
C2 C4 C17 112.83(15) . . ?
C5 C4 C2 107.87(15) . . ?
C5 C4 C18 108.03(15) . . ?
C5 C4 C17 112.55(16) . . ?
C17 C4 C18 107.69(16) . . ?
C9 C10 N1 119.93(17) . . ?
C9 C10 C5 120.81(18) . . ?
C5 C10 N1 119.25(17) . . ?
C4 C18 H18A 109.5 . . ?
C4 C18 H18B 109.5 . . ?
C4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.5(2) . . ?
C31 C30 H30 119.7 . . ?
C11 C16 S1 119.55(16) . . ?
C15 C16 S1 120.03(16) . . ?
C15 C16 C11 120.4(2) . . ?
C13 C12 H12 119.9 . . ?
C13 C12 C11 120.2(2) . . ?
C11 C12 H12 119.9 . . ?
C20 C22 C36 108.22(16) . . ?
C20 C22 C35 111.38(16) . . ?
C23 C22 C20 108.06(16) . . ?
C23 C22 C36 107.86(16) . . ?
C23 C22 C35 111.96(18) . . ?
C35 C22 C36 109.24(17) . . ?
C10 C9 S1 119.36(16) . . ?
C8 C9 S1 120.85(16) . . ?
C8 C9 C10 119.75(19) . . ?
C10 C5 C4 118.08(17) . . ?
C6 C5 C4 123.70(18) . . ?
C6 C5 C10 118.13(18) . . ?
C20 C19 H19 119.4 . . ?
C3 C19 C20 121.15(17) . . ?
C3 C19 H19 119.4 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.9(2) . . ?
C32 C31 H31 120.1 . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.7(2) . . ?
C7 C6 H6 119.6 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.8(2) . . ?
C25 C24 H24 119.6 . . ?
C23 C28 N2 119.73(17) . . ?
C27 C28 N2 119.20(19) . . ?
C27 C28 C23 121.07(19) . . ?
C16 C11 N1 119.21(18) . . ?
C12 C11 N1 121.78(17) . . ?
C12 C11 C16 118.99(18) . . ?
C24 C23 C22 124.2(2) . . ?
C24 C23 C28 118.0(2) . . ?
C28 C23 C22 117.75(17) . . ?
C29 C34 S2 119.63(17) . . ?
C33 C34 S2 120.86(18) . . ?
C33 C34 C29 119.5(2) . . ?
C4 C17 H17A 109.5 . . ?
C4 C17 H17B 109.5 . . ?
C4 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 C9 119.91(19) . . ?
C7 C8 H8 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(2) . . ?
C15 C14 H14 120.0 . . ?
C22 C36 H36A 109.5 . . ?
C22 C36 H36B 109.5 . . ?
C22 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C16 C15 H15 119.9 . . ?
C14 C15 C16 120.19(19) . . ?
C14 C15 H15 119.9 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.6(2) . . ?
C8 C7 H7 119.7 . . ?
C22 C35 H35A 109.5 . . ?
C22 C35 H35B 109.5 . . ?
C22 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C28 C27 S2 119.49(17) . . ?
C26 C27 S2 120.67(18) . . ?
C26 C27 C28 119.8(2) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 C34 120.9(2) . . ?
C32 C33 H33 119.6 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.8(2) . . ?
C33 C32 H32 120.1 . . ?
C27 C26 H26 120.1 . . ?
C25 C26 C27 119.7(2) . . ?
C25 C26 H26 120.1 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.5(2) . . ?
C26 C25 H25 119.8 . . ?

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 C16 C11 N1 5.5(3) . . . . ?
S1 C16 C11 C12 -176.24(15) . . . . ?
S1 C16 C15 C14 175.01(17) . . . . ?
S1 C9 C8 C7 -175.21(16) . . . . ?
S2 C34 C33 C32 176.04(17) . . . . ?
S2 C27 C26 C25 -175.78(19) . . . . ?
N2 C21 C20 C22 5.7(3) . . . . ?
N2 C21 C20 C19 -175.78(17) . . . . ?
N2 C21 C1 C2 178.56(17) . . . . ?
N2 C29 C30 C31 -179.28(19) . . . . ?
N2 C29 C34 S2 3.4(2) . . . . ?
N2 C29 C34 C33 -179.09(18) . . . . ?
N2 C28 C23 C22 -8.7(3) . . . . ?
N2 C28 C23 C24 175.14(18) . . . . ?
N2 C28 C27 S2 0.1(3) . . . . ?
N2 C28 C27 C26 -177.91(19) . . . . ?
N1 C3 C19 C20 178.34(17) . . . . ?
N1 C10 C9 S1 -0.6(2) . . . . ?
N1 C10 C9 C8 -178.34(17) . . . . ?
N1 C10 C5 C4 -7.4(2) . . . . ?
N1 C10 C5 C6 175.78(17) . . . . ?
C21 N2 C29 C30 27.3(3) . . . . ?
C21 N2 C29 C34 -154.12(18) . . . . ?
C21 N2 C28 C23 -27.9(3) . . . . ?
C21 N2 C28 C27 151.45(18) . . . . ?
C21 C20 C22 C23 -38.2(2) . . . . ?
C21 C20 C22 C36 78.3(2) . . . . ?
C21 C20 C22 C35 -161.58(18) . . . . ?
C21 C20 C19 C3 -3.0(3) . . . . ?
C20 C21 C1 C2 1.7(3) . . . . ?
C20 C22 C23 C24 -144.6(2) . . . . ?
C20 C22 C23 C28 39.5(2) . . . . ?
C2 C3 C19 C20 2.1(3) . . . . ?
C2 C4 C5 C10 39.7(2) . . . . ?
C2 C4 C5 C6 -143.71(18) . . . . ?
C1 C21 C20 C22 -177.38(18) . . . . ?
C1 C21 C20 C19 1.2(3) . . . . ?
C1 C2 C3 N1 -175.55(17) . . . . ?
C1 C2 C3 C19 0.7(3) . . . . ?
C1 C2 C4 C18 -100.2(2) . . . . ?
C1 C2 C4 C5 143.47(18) . . . . ?
C1 C2 C4 C17 18.5(3) . . . . ?
C29 N2 C21 C20 -135.68(19) . . . . ?
C29 N2 C21 C1 47.4(3) . . . . ?
C29 N2 C28 C23 137.53(19) . . . . ?
C29 N2 C28 C27 -43.1(3) . . . . ?
C29 C30 C31 C32 -1.9(3) . . . . ?
C29 C34 C33 C32 -1.5(3) . . . . ?
C3 N1 C10 C9 149.60(18) . . . . ?
C3 N1 C10 C5 -29.2(2) . . . . ?
C3 N1 C11 C16 -152.96(18) . . . . ?
C3 N1 C11 C12 28.9(3) . . . . ?
C3 C2 C1 C21 -2.6(3) . . . . ?
C3 C2 C4 C18 76.7(2) . . . . ?
C3 C2 C4 C5 -39.7(2) . . . . ?
C3 C2 C4 C17 -164.62(17) . . . . ?
C4 C2 C1 C21 174.32(17) . . . . ?
C4 C2 C3 N1 7.4(2) . . . . ?
C4 C2 C3 C19 -176.39(17) . . . . ?
C4 C5 C6 C7 -173.87(19) . . . . ?
C10 N1 C3 C2 29.2(2) . . . . ?
C10 N1 C3 C19 -147.12(17) . . . . ?
C10 N1 C11 C16 37.4(3) . . . . ?
C10 N1 C11 C12 -140.78(19) . . . . ?
C10 C9 C8 C7 2.5(3) . . . . ?
C10 C5 C6 C7 2.7(3) . . . . ?
C18 C4 C5 C10 -76.4(2) . . . . ?
C18 C4 C5 C6 100.2(2) . . . . ?
C30 C29 C34 S2 -178.04(15) . . . . ?
C30 C29 C34 C33 -0.5(3) . . . . ?
C30 C31 C32 C33 -0.1(3) . . . . ?
C16 S1 C9 C10 33.00(17) . . . . ?
C16 S1 C9 C8 -149.29(17) . . . . ?
C12 C13 C14 C15 1.1(3) . . . . ?
C22 C20 C19 C3 175.43(18) . . . . ?
C9 S1 C16 C11 -35.52(18) . . . . ?
C9 S1 C16 C15 146.83(18) . . . . ?
C9 C10 C5 C4 173.77(17) . . . . ?
C9 C10 C5 C6 -3.0(3) . . . . ?
C9 C8 C7 C6 -2.8(3) . . . . ?
C5 C10 C9 S1 178.18(14) . . . . ?
C5 C10 C9 C8 0.4(3) . . . . ?
C5 C6 C7 C8 0.2(3) . . . . ?
C19 C20 C22 C23 143.35(19) . . . . ?
C19 C20 C22 C36 -100.1(2) . . . . ?
C19 C20 C22 C35 20.0(3) . . . . ?
C13 C12 C11 N1 179.22(19) . . . . ?
C13 C12 C11 C16 1.1(3) . . . . ?
C13 C14 C15 C16 1.4(3) . . . . ?
C28 N2 C21 C20 29.4(2) . . . . ?
C28 N2 C21 C1 -147.58(18) . . . . ?
C28 N2 C29 C30 -137.46(19) . . . . ?
C28 N2 C29 C34 41.1(3) . . . . ?
C28 C27 C26 C25 2.2(3) . . . . ?
C11 N1 C3 C2 -140.76(18) . . . . ?
C11 N1 C3 C19 43.0(3) . . . . ?
C11 N1 C10 C9 -40.3(3) . . . . ?
C11 N1 C10 C5 140.91(17) . . . . ?
C11 C16 C15 C14 -2.6(3) . . . . ?
C11 C12 C13 C14 -2.3(3) . . . . ?
C23 C24 C25 C26 0.2(4) . . . . ?
C23 C28 C27 S2 179.47(16) . . . . ?
C23 C28 C27 C26 1.4(3) . . . . ?
C34 S2 C27 C28 33.35(19) . . . . ?
C34 S2 C27 C26 -148.62(19) . . . . ?
C34 C29 C30 C31 2.2(3) . . . . ?
C34 C33 C32 C31 1.8(3) . . . . ?
C17 C4 C5 C10 164.83(16) . . . . ?
C17 C4 C5 C6 -18.6(2) . . . . ?
C36 C22 C23 C24 98.7(2) . . . . ?
C36 C22 C23 C28 -77.2(2) . . . . ?
C15 C16 C11 N1 -176.82(19) . . . . ?
C15 C16 C11 C12 1.4(3) . . . . ?
C35 C22 C23 C24 -21.5(3) . . . . ?
C35 C22 C23 C28 162.56(17) . . . . ?
C27 S2 C34 C29 -35.11(18) . . . . ?
C27 S2 C34 C33 147.37(18) . . . . ?
C27 C28 C23 C22 171.96(18) . . . . ?
C27 C28 C23 C24 -4.2(3) . . . . ?
C27 C26 C25 C24 -3.0(4) . . . . ?
C25 C24 C23 C22 -172.5(2) . . . . ?
C25 C24 C23 C28 3.4(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.109 0.143 0.264 31.9 1.0 ?
2 0.000 0.500 -0.994 191.2 51.6 ?
3 -0.109 0.857 0.264 31.9 1.0 ?
4 0.143 0.891 0.736 31.9 1.0 ?
5 0.357 0.609 0.236 31.9 1.0 ?
6 0.391 0.357 0.764 31.9 1.0 ?
7 0.500 1.000 -0.246 191.2 51.6 ?
8 0.609 0.643 0.764 31.9 1.0 ?
9 0.643 0.391 0.236 31.9 1.0 ?
10 0.857 0.109 0.736 31.9 1.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.206
_oxdiff_exptl_absorpt_empirical_full_min 0.907
####################################################################### 
# 
# 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_ks2201d_auto
_database_code_depnum_ccdc_archive 'CCDC 2178577'
loop_
_audit_author_name
_audit_author_address
'Taisuke Matsumoto '
;Kyushu University
Japan
;
_audit_update_record             
;
2022-06-13 deposited with the CCDC.	2022-12-30 downloaded from the CCDC.
;
_audit_creation_date             2022-02-01
_audit_creation_method           
;
Olex2 1.5-ac5-020
(compiled 2021.11.16 svn.r5db059d7 for Rigaku Oxford Diffraction, GUI svn.r6430)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H28 N2 S2, C2 F6 N O4 S2, C0.5 H2 Cl'
_chemical_formula_sum            'C38.50 H30 Cl F6 N3 O4 S4'
_chemical_formula_weight         876.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.1922(15)
_cell_length_b                   9.4751(3)
_cell_length_c                   28.2134(13)
_cell_angle_alpha                90
_cell_angle_beta                 116.638(6)
_cell_angle_gamma                90
_cell_volume                     7453.4(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10105
_cell_measurement_temperature    100.06(10)
_cell_measurement_theta_max      75.6240
_cell_measurement_theta_min      3.2070
_shelx_estimated_absorpt_T_max   0.933
_shelx_estimated_absorpt_T_min   0.343
_exptl_absorpt_coefficient_mu    3.684
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.41a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3592
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -2 0.0168
-1 0 2 0.0224
0 -1 0 0.1158
0 1 0 0.2541
1 0 0 0.0112
-1 0 0 0.0075

_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.039
_exptl_crystal_size_min          0.019
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9936 0.0021 -1.9912 -0.0273 -0.1052 0.0034
-0.9936 -0.0021 1.9912 0.0273 0.1052 -0.0034
0.0011 -0.9972 -0.0070 -0.0068 0.0071 0.1618
-0.0011 0.9972 0.0070 0.0068 -0.0071 -0.1618
0.9953 0.0005 -0.0012 0.0531 -0.0139 0.0027
-0.9953 -0.0005 0.0012 -0.0531 0.0139 -0.0027

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            27685
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.771
_diffrn_reflns_theta_min         3.170
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.06(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     99.00 150.00   0.50    0.05    --  107.00  30.00  90.00  102
  2  ω    104.00 176.00   0.50    0.05    --  107.00  45.00 150.00  144
  3  ω    108.00 157.00   0.50    0.05    --  107.00  30.00 120.00   98
  4  ω    102.00 128.00   0.50    0.05    --  107.00  15.00  60.00   52
  5  ω     99.00 127.00   0.50    0.05    --  107.00  15.00 -30.00   56
  6  ω    100.00 167.00   0.50    0.05    --  107.00  30.00-120.00  134
  7  ω    110.00 136.00   0.50    0.05    --  107.00 125.00 120.00   52
  8  ω    146.00 172.00   0.50    0.05    --  107.00 125.00 120.00   52
  9  ω    -29.00  -4.00   0.50    0.05    --   44.35 -38.00-180.00   50
 10  ω     33.00  74.00   0.50    0.05    --  107.00 -77.00-180.00   82
 11  ω     43.00  68.00   0.50    0.05    --  107.00 -77.00 -30.00   50
 12  ω     39.00  77.00   0.50    0.05    --  107.00 -77.00 120.00   76
 13  ω     68.00  94.00   0.50    0.05    --  107.00 -88.00  90.88   52
 14  ω     44.00  84.00   0.50    0.05    --  107.00 -94.00  60.00   80
 15  ω     42.00  94.00   0.50    0.05    --  107.00 -98.00  94.99  104
 16  ω     70.00  95.00   0.50    0.05    --  107.00 -90.00 120.75   50
 17  ω     63.00  95.00   0.50    0.05    --  107.00 -90.00 101.34   64
 18  ω     33.00  59.00   0.50    0.05    --  107.00 -90.00 101.34   52
 19  ω     40.00  66.00   0.50    0.05    --  107.00 -90.00 120.75   52
 20  ω     37.00  69.00   0.50    0.05    --  107.00-125.00-120.00   64
 21  ω     48.00  83.00   0.50    0.05    --  107.00 -94.00-120.00   70
 22  ω     65.00  91.00   0.50    0.05    --  107.00 -94.00-180.00   52
 23  ω   -126.00-100.00   0.50    0.05    -- -104.00 -15.00  90.00   52
 24  ω   -126.00-100.00   0.50    0.05    -- -104.00 -30.00 150.00   52
 25  ω   -159.00-133.00   0.50    0.05    -- -104.00 -30.00 150.00   52
 26  ω   -143.00-108.00   0.50    0.05    -- -104.00 -77.00 -90.00   70
 27  ω    -95.00 -64.00   0.50    0.05    -- -104.00  91.00 162.12   62
 28  ω    -64.00 -10.00   0.50    0.05    --  -44.35  77.00  60.00  108
 29  ω    -11.00  27.00   0.50    0.05    --  -44.35  38.00 120.00   76
 30  ω    -16.00  28.00   0.50    0.05    --  -44.35  38.00  90.00   88
 31  ω    -17.00  32.00   0.50    0.05    --  -44.35  38.00 -30.00   98
 32  ω    -15.00  27.00   0.50    0.05    --  -44.35  38.00-150.00   84
 33  ω    -17.00  30.00   0.50    0.05    --  -44.35  38.00-180.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0533909000
_diffrn_orient_matrix_UB_12      0.0066288000
_diffrn_orient_matrix_UB_13      0.0403560000
_diffrn_orient_matrix_UB_21      -0.0139225000
_diffrn_orient_matrix_UB_22      -0.0074643000
_diffrn_orient_matrix_UB_23      0.0458710000
_diffrn_orient_matrix_UB_31      0.0028103000
_diffrn_orient_matrix_UB_32      -0.1622865000
_diffrn_orient_matrix_UB_33      -0.0004820000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5441
_reflns_number_total             7571
_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       'CrysAlisPro 1.171.42.41a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.41a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.41a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-ac5-020 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-020 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         7571
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      1.015
_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)+(0.0401P)²+7.6756P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1111
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H57C)=Sof(H57D)=Sof(Cl)=1-FVAR(1)
 Sof(Cl56)=Sof(H57A)=Sof(H57B)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C57(H57A,H57B), C57(H57C,H57D)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C32(H32), C17(H17), C9(H9), C31(H31), C23(H23), C38(H38), C6(H6),
 C29(H29), C37(H37), C36(H36), C8(H8), C25(H25), C7(H7), C30(H30), C24(H24)
3.c Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C34(H34A,H34B,H34C), C39(H39A,H39B,H39C), C40(H40A,H40B,
 H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S27 S 0.74809(2) 0.75072(7) 0.85832(2) 0.02073(15) Uani 1 1 d . . . . .
S41 S 0.43961(2) 0.74837(7) 0.51746(3) 0.02062(15) Uani 1 1 d . . . . .
S11 S 0.67940(2) 0.40768(7) 0.45457(3) 0.02073(15) Uani 1 1 d . . . . .
S43 S 0.46139(2) 0.74722(8) 0.62465(3) 0.02171(15) Uani 1 1 d . . . . .
Cl56 Cl 0.46654(15) 0.2917(4) 0.77362(13) 0.0399(11) Uani 0.71(3) 1 d . . P A 1
F52 F 0.47146(6) 0.81059(19) 0.44984(7) 0.0344(4) Uani 1 1 d . . . . .
F51 F 0.51091(6) 0.64343(18) 0.50336(7) 0.0357(4) Uani 1 1 d . . . . .
F53 F 0.52106(6) 0.85933(18) 0.53063(7) 0.0337(4) Uani 1 1 d . . . . .
O55 O 0.41953(7) 0.8874(2) 0.51083(7) 0.0261(4) Uani 1 1 d . . . . .
F45 F 0.54452(6) 0.8752(2) 0.65922(9) 0.0514(6) Uani 1 1 d . . . . .
O48 O 0.48303(7) 0.6475(2) 0.66680(7) 0.0274(4) Uani 1 1 d . . . . .
O54 O 0.41010(7) 0.6396(2) 0.48369(8) 0.0308(5) Uani 1 1 d . . . . .
F47 F 0.48448(7) 1.01001(19) 0.61675(8) 0.0497(5) Uani 1 1 d . . . . .
O49 O 0.41442(7) 0.7969(3) 0.61183(8) 0.0357(5) Uani 1 1 d . . . . .
N4 N 0.70244(7) 0.5871(2) 0.55146(8) 0.0161(4) Uani 1 1 d . . . . .
N19 N 0.72509(7) 0.5873(2) 0.75766(8) 0.0153(4) Uani 1 1 d . . . . .
F46 F 0.50061(9) 0.9416(2) 0.69559(8) 0.0651(7) Uani 1 1 d . . . . .
N42 N 0.46926(8) 0.6963(2) 0.57649(9) 0.0239(5) Uani 1 1 d . . . . .
C20 C 0.68460(9) 0.6192(3) 0.76627(10) 0.0159(5) Uani 1 1 d . . . . .
C5 C 0.65909(9) 0.6221(3) 0.50669(10) 0.0161(5) Uani 1 1 d . . . . .
C21 C 0.63877(9) 0.5859(3) 0.72699(10) 0.0166(5) Uani 1 1 d . . . . .
C33 C 0.76989(9) 0.5526(3) 0.80125(10) 0.0174(5) Uani 1 1 d . . . . .
C18 C 0.71912(9) 0.5858(3) 0.70583(10) 0.0159(5) Uani 1 1 d . . . . .
C14 C 0.78889(9) 0.5810(3) 0.58375(10) 0.0179(5) Uani 1 1 d . . . . .
C1 C 0.67328(9) 0.5592(3) 0.66372(10) 0.0146(5) Uani 1 1 d . . . . .
C2 C 0.66792(9) 0.5656(3) 0.61267(10) 0.0163(5) Uani 1 1 d . . . . .
H2 H 0.637278 0.549632 0.583766 0.020 Uiso 1 1 calc R U . . .
C32 C 0.79959(9) 0.4506(3) 0.79599(10) 0.0188(5) Uani 1 1 d . . . . .
H32 H 0.789153 0.399579 0.763725 0.023 Uiso 1 1 calc R U . . .
C3 C 0.70722(9) 0.5955(3) 0.60283(10) 0.0157(5) Uani 1 1 d . . . . .
C13 C 0.74288(9) 0.5463(3) 0.54454(10) 0.0165(5) Uani 1 1 d . . . . .
C17 C 0.75824(9) 0.6175(3) 0.69535(10) 0.0164(5) Uani 1 1 d . . . . .
H17 H 0.788762 0.635647 0.724140 0.020 Uiso 1 1 calc R U . . .
C9 C 0.60279(9) 0.5856(3) 0.41502(10) 0.0200(6) Uani 1 1 d . . . . .
H9 H 0.592998 0.535630 0.382616 0.024 Uiso 1 1 calc R U . . .
C12 C 0.73630(9) 0.4667(3) 0.50027(10) 0.0184(5) Uani 1 1 d . . . . .
C22 C 0.63365(9) 0.5073(3) 0.67730(10) 0.0167(5) Uani 1 1 d . . . . .
C16 C 0.75320(9) 0.6226(3) 0.64462(10) 0.0156(5) Uani 1 1 d . . . . .
C26 C 0.69106(9) 0.6903(3) 0.81244(10) 0.0177(5) Uani 1 1 d . . . . .
C31 C 0.84410(9) 0.4231(3) 0.83738(11) 0.0217(6) Uani 1 1 d . . . . .
H31 H 0.864623 0.355689 0.833038 0.026 Uiso 1 1 calc R U . . .
C10 C 0.64516(9) 0.5485(3) 0.45905(10) 0.0182(5) Uani 1 1 d . . . . .
C23 C 0.59983(10) 0.6233(3) 0.73568(11) 0.0213(6) Uani 1 1 d . . . . .
H23 H 0.568326 0.602466 0.709312 0.026 Uiso 1 1 calc R U . . .
C35 C 0.58370(9) 0.5262(3) 0.63095(10) 0.0211(6) Uani 1 1 d . . . . .
H35A H 0.559570 0.486974 0.640531 0.032 Uiso 1 1 calc R U . . .
H35B H 0.582162 0.476902 0.599696 0.032 Uiso 1 1 calc R U . . .
H35C H 0.577381 0.626942 0.622940 0.032 Uiso 1 1 calc R U . . .
C38 C 0.77630(10) 0.4241(3) 0.49381(10) 0.0214(6) Uani 1 1 d . . . . .
H38 H 0.772329 0.371158 0.463519 0.026 Uiso 1 1 calc R U . . .
C28 C 0.78416(9) 0.6207(3) 0.84997(10) 0.0184(5) Uani 1 1 d . . . . .
C6 C 0.63154(9) 0.7355(3) 0.50916(10) 0.0193(5) Uani 1 1 d . . . . .
H6 H 0.641672 0.788080 0.541058 0.023 Uiso 1 1 calc R U . . .
C29 C 0.82866(9) 0.5897(3) 0.89215(10) 0.0212(6) Uani 1 1 d . . . . .
H29 H 0.838202 0.634398 0.925505 0.025 Uiso 1 1 calc R U . . .
C15 C 0.79305(9) 0.6690(3) 0.63087(10) 0.0190(6) Uani 1 1 d . . . . .
C37 C 0.82154(10) 0.4598(3) 0.53186(11) 0.0225(6) Uani 1 1 d . . . . .
H37 H 0.848789 0.431470 0.527535 0.027 Uiso 1 1 calc R U . . .
C36 C 0.82783(10) 0.5365(3) 0.57642(11) 0.0212(6) Uani 1 1 d . . . . .
H36 H 0.859366 0.558915 0.602340 0.025 Uiso 1 1 calc R U . . .
C8 C 0.57501(10) 0.6949(3) 0.41846(11) 0.0241(6) Uani 1 1 d . . . . .
H8 H 0.545704 0.718349 0.388660 0.029 Uiso 1 1 calc R U . . .
C25 C 0.65136(10) 0.7247(3) 0.82042(10) 0.0219(6) Uani 1 1 d . . . . .
H25 H 0.655527 0.771307 0.852009 0.026 Uiso 1 1 calc R U . . .
C7 C 0.58983(9) 0.7712(3) 0.46553(11) 0.0218(6) Uani 1 1 d . . . . .
H7 H 0.571028 0.847888 0.467384 0.026 Uiso 1 1 calc R U . . .
C30 C 0.85898(10) 0.4934(3) 0.88526(11) 0.0226(6) Uani 1 1 d . . . . .
H30 H 0.889930 0.475781 0.913371 0.027 Uiso 1 1 calc R U . . .
C34 C 0.64225(10) 0.3485(3) 0.69063(11) 0.0222(6) Uani 1 1 d . . . . .
H34A H 0.674584 0.334746 0.719464 0.033 Uiso 1 1 calc R U . . .
H34B H 0.639062 0.296506 0.659192 0.033 Uiso 1 1 calc R U . . .
H34C H 0.618547 0.313547 0.701689 0.033 Uiso 1 1 calc R U . . .
C50 C 0.48902(10) 0.7654(3) 0.49952(11) 0.0247(6) Uani 1 1 d . . . . .
C24 C 0.60586(10) 0.6906(3) 0.78211(11) 0.0243(6) Uani 1 1 d . . . . .
H24 H 0.578680 0.713209 0.787483 0.029 Uiso 1 1 calc R U . . .
C39 C 0.84249(10) 0.6565(3) 0.67800(11) 0.0290(7) Uani 1 1 d . . . . .
H39A H 0.848762 0.557588 0.689202 0.043 Uiso 1 1 calc R U . . .
H39B H 0.843610 0.714056 0.707391 0.043 Uiso 1 1 calc R U . . .
H39C H 0.866888 0.689714 0.667730 0.043 Uiso 1 1 calc R U . . .
C40 C 0.78395(11) 0.8255(3) 0.61379(12) 0.0288(7) Uani 1 1 d . . . . .
H40A H 0.808690 0.858177 0.603946 0.043 Uiso 1 1 calc R U . . .
H40B H 0.785076 0.882650 0.643284 0.043 Uiso 1 1 calc R U . . .
H40C H 0.752316 0.835013 0.583303 0.043 Uiso 1 1 calc R U . . .
C44 C 0.49968(12) 0.9034(3) 0.65041(12) 0.0335(7) Uani 1 1 d . . . . .
C57 C 0.500000 0.3944(5) 0.750000 0.0429(12) Uani 1 2 d S T P . .
H57A H 0.522157 0.456020 0.778990 0.051 Uiso 0.71(3) 1 calc R U P A 1
H57B H 0.477842 0.456018 0.721010 0.051 Uiso 0.71(3) 1 calc R U P A 1
H57C H 0.484332 0.455983 0.718475 0.051 Uiso 0.29(3) 1 calc R U P A 2
H57D H 0.515667 0.455988 0.781524 0.051 Uiso 0.29(3) 1 calc R U P A 2
Cl Cl 0.4583(9) 0.2966(16) 0.7562(19) 0.095(5) Uani 0.29(3) 1 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
S27 C26 1.762(3) . ?
S27 C28 1.754(3) . ?
S41 O55 1.435(2) . ?
S41 O54 1.425(2) . ?
S41 N42 1.578(2) . ?
S41 C50 1.832(3) . ?
S11 C12 1.753(3) . ?
S11 C10 1.748(3) . ?
S43 O48 1.429(2) . ?
S43 O49 1.422(2) . ?
S43 N42 1.561(2) . ?
S43 C44 1.835(3) . ?
Cl56 C57 1.762(5) . ?
F52 C50 1.327(3) . ?
F51 C50 1.322(3) . ?
F53 C50 1.333(3) . ?
F45 C44 1.333(4) . ?
F47 C44 1.320(3) . ?
N4 C5 1.415(3) . ?
N4 C3 1.391(3) . ?
N4 C13 1.414(3) . ?
N19 C20 1.422(3) . ?
N19 C33 1.426(3) . ?
N19 C18 1.389(3) . ?
F46 C44 1.313(4) . ?
C20 C21 1.397(4) . ?
C20 C26 1.398(3) . ?
C5 C10 1.400(4) . ?
C5 C6 1.397(4) . ?
C21 C22 1.531(3) . ?
C21 C23 1.389(4) . ?
C33 C32 1.392(4) . ?
C33 C28 1.398(4) . ?
C18 C1 1.413(4) . ?
C18 C17 1.411(3) . ?
C14 C13 1.403(4) . ?
C14 C15 1.524(4) . ?
C14 C36 1.386(4) . ?
C1 C2 1.375(3) . ?
C1 C22 1.530(3) . ?
C2 C3 1.402(3) . ?
C32 C31 1.380(4) . ?
C3 C16 1.413(4) . ?
C13 C12 1.393(4) . ?
C17 C16 1.369(3) . ?
C9 C10 1.393(4) . ?
C9 C8 1.382(4) . ?
C12 C38 1.399(4) . ?
C22 C35 1.531(4) . ?
C22 C34 1.545(4) . ?
C16 C15 1.523(3) . ?
C26 C25 1.393(4) . ?
C31 C30 1.387(4) . ?
C23 C24 1.392(4) . ?
C38 C37 1.378(4) . ?
C28 C29 1.396(4) . ?
C6 C7 1.373(4) . ?
C29 C30 1.389(4) . ?
C15 C39 1.524(4) . ?
C15 C40 1.546(4) . ?
C37 C36 1.388(4) . ?
C8 C7 1.396(4) . ?
C25 C24 1.382(4) . ?
C57 Cl 1.670(14) 2_656 ?
C57 Cl 1.670(14) . ?

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
C28 S27 C26 99.80(12) . . ?
O55 S41 N42 116.09(12) . . ?
O55 S41 C50 104.80(12) . . ?
O54 S41 O55 117.61(12) . . ?
O54 S41 N42 112.12(13) . . ?
O54 S41 C50 104.48(12) . . ?
N42 S41 C50 98.71(13) . . ?
C10 S11 C12 98.81(12) . . ?
O48 S43 N42 108.64(12) . . ?
O48 S43 C44 102.88(13) . . ?
O49 S43 O48 118.59(12) . . ?
O49 S43 N42 115.28(12) . . ?
O49 S43 C44 104.31(15) . . ?
N42 S43 C44 105.40(14) . . ?
C3 N4 C5 122.0(2) . . ?
C3 N4 C13 118.3(2) . . ?
C13 N4 C5 119.7(2) . . ?
C20 N19 C33 120.3(2) . . ?
C18 N19 C20 118.2(2) . . ?
C18 N19 C33 121.5(2) . . ?
S43 N42 S41 125.10(15) . . ?
C21 C20 N19 119.2(2) . . ?
C21 C20 C26 121.1(2) . . ?
C26 C20 N19 119.6(2) . . ?
C10 C5 N4 120.1(2) . . ?
C6 C5 N4 119.9(2) . . ?
C6 C5 C10 119.9(2) . . ?
C20 C21 C22 119.1(2) . . ?
C23 C21 C20 117.9(2) . . ?
C23 C21 C22 123.1(2) . . ?
C32 C33 N19 120.7(2) . . ?
C32 C33 C28 119.4(2) . . ?
C28 C33 N19 119.9(2) . . ?
N19 C18 C1 119.6(2) . . ?
N19 C18 C17 119.9(2) . . ?
C17 C18 C1 120.4(2) . . ?
C13 C14 C15 118.2(2) . . ?
C36 C14 C13 117.8(2) . . ?
C36 C14 C15 124.0(2) . . ?
C18 C1 C22 118.3(2) . . ?
C2 C1 C18 118.3(2) . . ?
C2 C1 C22 123.0(2) . . ?
C1 C2 C3 120.7(2) . . ?
C31 C32 C33 120.4(2) . . ?
N4 C3 C2 120.0(2) . . ?
N4 C3 C16 118.3(2) . . ?
C2 C3 C16 121.5(2) . . ?
C14 C13 N4 119.2(2) . . ?
C12 C13 N4 119.3(2) . . ?
C12 C13 C14 121.4(2) . . ?
C16 C17 C18 121.5(2) . . ?
C8 C9 C10 120.0(2) . . ?
C13 C12 S11 121.7(2) . . ?
C13 C12 C38 119.4(2) . . ?
C38 C12 S11 118.7(2) . . ?
C21 C22 C34 108.4(2) . . ?
C1 C22 C21 108.0(2) . . ?
C1 C22 C35 112.1(2) . . ?
C1 C22 C34 107.6(2) . . ?
C35 C22 C21 111.9(2) . . ?
C35 C22 C34 108.7(2) . . ?
C3 C16 C15 118.6(2) . . ?
C17 C16 C3 117.6(2) . . ?
C17 C16 C15 123.5(2) . . ?
C20 C26 S27 121.14(19) . . ?
C25 C26 S27 118.9(2) . . ?
C25 C26 C20 119.7(2) . . ?
C32 C31 C30 120.2(3) . . ?
C5 C10 S11 120.9(2) . . ?
C9 C10 S11 119.6(2) . . ?
C9 C10 C5 119.5(2) . . ?
C21 C23 C24 121.6(3) . . ?
C37 C38 C12 119.3(2) . . ?
C33 C28 S27 121.0(2) . . ?
C29 C28 S27 119.1(2) . . ?
C29 C28 C33 119.9(2) . . ?
C7 C6 C5 120.1(2) . . ?
C30 C29 C28 119.9(3) . . ?
C14 C15 C40 108.7(2) . . ?
C16 C15 C14 107.7(2) . . ?
C16 C15 C39 112.2(2) . . ?
C16 C15 C40 107.4(2) . . ?
C39 C15 C14 112.1(2) . . ?
C39 C15 C40 108.6(2) . . ?
C38 C37 C36 120.9(2) . . ?
C14 C36 C37 121.1(3) . . ?
C9 C8 C7 120.3(3) . . ?
C24 C25 C26 119.6(2) . . ?
C6 C7 C8 120.1(3) . . ?
C31 C30 C29 120.0(3) . . ?
F52 C50 S41 108.68(19) . . ?
F52 C50 F53 108.2(2) . . ?
F51 C50 S41 111.61(19) . . ?
F51 C50 F52 108.8(2) . . ?
F51 C50 F53 108.8(2) . . ?
F53 C50 S41 110.63(19) . . ?
C25 C24 C23 120.1(2) . . ?
F45 C44 S43 110.7(2) . . ?
F47 C44 S43 111.8(2) . . ?
F47 C44 F45 107.2(3) . . ?
F46 C44 S43 109.5(2) . . ?
F46 C44 F45 108.0(3) . . ?
F46 C44 F47 109.4(3) . . ?
Cl56 C57 Cl56 112.9(3) . 2_656 ?
Cl C57 Cl 112.6(10) 2_656 . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.261
_oxdiff_exptl_absorpt_empirical_full_min 0.815
