# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_20210414-ouyang-pb-934
_database_code_depnum_ccdc_archive 'CCDC 2112053'
loop_
_audit_author_name
_audit_author_address
'BIN PAN'
;NKU
China
;
_audit_update_record             
;
2021-09-27 deposited with the CCDC.	2022-05-10 downloaded from the CCDC.
;
_audit_creation_date             2021-04-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H18 Cl N3 O2 S, C H2 Cl2'
_chemical_formula_sum            'C27 H20 Cl3 N3 O2 S'
_chemical_formula_weight         556.87
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C26 H18 Cl N3 O2 S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   10.2432(6)
_cell_length_b                   11.1049(6)
_cell_length_c                   11.6840(6)
_cell_angle_alpha                72.079(5)
_cell_angle_beta                 78.101(5)
_cell_angle_gamma                83.806(5)
_cell_volume                     1235.98(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5421
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.3910
_cell_measurement_theta_min      3.6350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.488
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.883
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18501
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.883
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.128
_diffrn_reflns_theta_min         3.527
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0892
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      3.00  77.00   1.00    4.75    --   18.58-126.00 -27.01   74
  2  ω     -9.00  89.00   1.00    4.75    --   18.58  77.00-180.00   98
  3  ω    -42.00  49.00   1.00    4.75    --   18.58 -77.00-180.00   91
  4  ω     -9.00  89.00   1.00    4.75    --   18.58  77.00 -60.00   98
  5  ω    -50.00  40.00   1.00    4.75    --   18.58 -57.00 -60.00   90
  6  ω     14.00  87.00   1.00    4.75    --   18.58  57.00  90.00   73
  7  ω     29.00  60.00   1.00    4.75    --   18.58 -99.00  90.00   31
  8  ω    -85.00 -11.00   1.00    4.75    --  -18.81 -77.00  30.00   74
  9  ω    -44.00  53.00   1.00    4.75    --  -18.81  38.00  90.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0221482000
_diffrn_orient_matrix_UB_12      0.0627415000
_diffrn_orient_matrix_UB_13      -0.0238177000
_diffrn_orient_matrix_UB_21      -0.0672176000
_diffrn_orient_matrix_UB_22      0.0239162000
_diffrn_orient_matrix_UB_23      0.0017380000
_diffrn_orient_matrix_UB_31      -0.0032560000
_diffrn_orient_matrix_UB_32      0.0028665000
_diffrn_orient_matrix_UB_33      0.0603432000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4391
_reflns_number_total             5865
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 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, 2008)'
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5865
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0437
_refine_ls_restrained_S_all      1.040
_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)+(0.0452P)²+0.4917P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1145
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B)
2.c Aromatic/amide H refined with riding coordinates:
 N3(H3), C12(H12), C16(H16), C15(H15), C13(H13), C2(H2), C26(H26), C5(H5),
 C22(H22), C3(H3A), C4(H4), C25(H25), C24(H24), C23(H23)
2.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.70636(6) 0.37420(6) 0.48534(5) 0.04622(16) Uani 1 1 d . . . . .
Cl1 Cl 1.06311(7) 1.03739(6) 0.66630(6) 0.05419(18) Uani 1 1 d . . . . .
Cl3 Cl 0.14487(7) 0.25736(6) 1.02446(6) 0.06006(19) Uani 1 1 d . . . . .
Cl2 Cl 0.13590(8) 0.50972(7) 0.85313(6) 0.0654(2) Uani 1 1 d . . . . .
O1 O 0.45357(14) 0.43796(14) 0.86366(12) 0.0386(3) Uani 1 1 d . . . . .
O2 O 0.40088(15) 0.72204(15) 0.73120(13) 0.0435(4) Uani 1 1 d . . . . .
N3 N 0.56008(16) 0.65837(14) 0.84829(14) 0.0295(3) Uani 1 1 d . . . . .
H3 H 0.590305 0.665119 0.909350 0.035 Uiso 1 1 calc R U . . .
N2 N 0.56777(16) 0.43117(15) 0.67677(14) 0.0303(3) Uani 1 1 d . . . . .
C18 C 0.53964(19) 0.47995(18) 0.77669(17) 0.0291(4) Uani 1 1 d . . . . .
C20 C 0.4441(2) 0.72208(18) 0.82158(17) 0.0310(4) Uani 1 1 d . . . . .
C17 C 0.63441(18) 0.57896(17) 0.77606(16) 0.0272(4) Uani 1 1 d . . . . .
C10 C 0.69189(18) 0.66188(17) 0.64459(16) 0.0266(4) Uani 1 1 d . . . . .
H10 H 0.616382 0.713181 0.612025 0.032 Uiso 1 1 calc R U . . .
N1 N 0.9332(2) 0.6293(2) 0.37867(18) 0.0559(6) Uani 1 1 d . . . . .
C8 C 0.74259(19) 0.57577(18) 0.56468(16) 0.0297(4) Uani 1 1 d . . . . .
C11 C 0.79021(19) 0.75405(17) 0.64572(16) 0.0287(4) Uani 1 1 d . . . . .
C1 C 0.5085(2) 0.32270(18) 0.67197(17) 0.0311(4) Uani 1 1 d . . . . .
C7 C 0.6762(2) 0.47215(18) 0.58067(17) 0.0307(4) Uani 1 1 d . . . . .
C21 C 0.3714(2) 0.79282(17) 0.90770(17) 0.0311(4) Uani 1 1 d . . . . .
C6 C 0.5757(2) 0.27845(18) 0.57540(18) 0.0332(4) Uani 1 1 d . . . . .
C12 C 0.9255(2) 0.72346(19) 0.64505(17) 0.0327(4) Uani 1 1 d . . . . .
H12 H 0.959945 0.643763 0.640459 0.039 Uiso 1 1 calc R U . . .
C16 C 0.7423(2) 0.87473(18) 0.65058(18) 0.0349(4) Uani 1 1 d . . . . .
H16 H 0.652159 0.897100 0.650230 0.042 Uiso 1 1 calc R U . . .
C14 C 0.9587(2) 0.92840(19) 0.65733(17) 0.0365(5) Uani 1 1 d . . . . .
C9 C 0.8487(2) 0.6077(2) 0.46188(18) 0.0370(5) Uani 1 1 d . . . . .
C19 C 0.7438(2) 0.50158(19) 0.84339(18) 0.0338(4) Uani 1 1 d . . . . .
H19A H 0.803829 0.557972 0.851298 0.051 Uiso 1 1 calc R U . . .
H19B H 0.792272 0.447048 0.797811 0.051 Uiso 1 1 calc R U . . .
H19C H 0.703623 0.451271 0.923199 0.051 Uiso 1 1 calc R U . . .
C15 C 0.8257(2) 0.96246(19) 0.65595(19) 0.0383(5) Uani 1 1 d . . . . .
H15 H 0.792258 1.043024 0.658571 0.046 Uiso 1 1 calc R U . . .
C13 C 1.0098(2) 0.8102(2) 0.65113(18) 0.0363(5) Uani 1 1 d . . . . .
H13 H 1.100122 0.788647 0.651027 0.044 Uiso 1 1 calc R U . . .
C2 C 0.3988(2) 0.2619(2) 0.7497(2) 0.0400(5) Uani 1 1 d . . . . .
H2 H 0.351712 0.292247 0.813024 0.048 Uiso 1 1 calc R U . . .
C26 C 0.2361(2) 0.8206(2) 0.9090(2) 0.0392(5) Uani 1 1 d . . . . .
H26 H 0.194749 0.797341 0.855722 0.047 Uiso 1 1 calc R U . . .
C5 C 0.5380(2) 0.17035(19) 0.5577(2) 0.0402(5) Uani 1 1 d . . . . .
H5 H 0.584420 0.140219 0.493997 0.048 Uiso 1 1 calc R U . . .
C22 C 0.4324(2) 0.8310(2) 0.9859(2) 0.0415(5) Uani 1 1 d . . . . .
H22 H 0.523646 0.814889 0.984690 0.050 Uiso 1 1 calc R U . . .
C3 C 0.3607(2) 0.1541(2) 0.7308(2) 0.0465(5) Uani 1 1 d . . . . .
H3A H 0.287217 0.111887 0.782411 0.056 Uiso 1 1 calc R U . . .
C4 C 0.4301(2) 0.1086(2) 0.6365(2) 0.0447(5) Uani 1 1 d . . . . .
H4 H 0.403627 0.035574 0.626395 0.054 Uiso 1 1 calc R U . . .
C25 C 0.1623(2) 0.8826(2) 0.9885(2) 0.0502(6) Uani 1 1 d . . . . .
H25 H 0.071428 0.900832 0.988973 0.060 Uiso 1 1 calc R U . . .
C24 C 0.2232(3) 0.9176(2) 1.0673(2) 0.0542(6) Uani 1 1 d . . . . .
H24 H 0.173057 0.958169 1.121828 0.065 Uiso 1 1 calc R U . . .
C23 C 0.3572(3) 0.8928(2) 1.0655(2) 0.0524(6) Uani 1 1 d . . . . .
H23 H 0.398051 0.917706 1.118177 0.063 Uiso 1 1 calc R U . . .
C27 C 0.0659(3) 0.3617(3) 0.9097(2) 0.0577(7) Uani 1 1 d . . . . .
H27A H 0.073021 0.325097 0.843065 0.069 Uiso 1 1 calc R U . . .
H27B H -0.028148 0.372164 0.942597 0.069 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 C7 1.7465(19) . ?
S1 C6 1.751(2) . ?
Cl1 C14 1.739(2) . ?
Cl3 C27 1.756(3) . ?
Cl2 C27 1.745(3) . ?
O1 C18 1.206(2) . ?
O2 C20 1.227(2) . ?
N3 H3 0.8600 . ?
N3 C20 1.358(2) . ?
N3 C17 1.455(2) . ?
N2 C18 1.399(2) . ?
N2 C1 1.427(2) . ?
N2 C7 1.407(2) . ?
C18 C17 1.541(3) . ?
C20 C21 1.495(3) . ?
C17 C10 1.558(3) . ?
C17 C19 1.533(3) . ?
C10 H10 0.9800 . ?
C10 C8 1.516(2) . ?
C10 C11 1.516(3) . ?
N1 C9 1.143(3) . ?
C8 C7 1.344(3) . ?
C8 C9 1.425(3) . ?
C11 C12 1.389(3) . ?
C11 C16 1.391(3) . ?
C1 C6 1.392(3) . ?
C1 C2 1.381(3) . ?
C21 C26 1.385(3) . ?
C21 C22 1.391(3) . ?
C6 C5 1.386(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.388(3) . ?
C16 H16 0.9300 . ?
C16 C15 1.387(3) . ?
C14 C15 1.376(3) . ?
C14 C13 1.377(3) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C15 H15 0.9300 . ?
C13 H13 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.390(3) . ?
C26 H26 0.9300 . ?
C26 C25 1.379(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.377(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.383(3) . ?
C3 H3A 0.9300 . ?
C3 C4 1.385(3) . ?
C4 H4 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.377(4) . ?
C24 H24 0.9300 . ?
C24 C23 1.368(4) . ?
C23 H23 0.9300 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?

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
C7 S1 C6 91.48(9) . . ?
C20 N3 H3 119.2 . . ?
C20 N3 C17 121.59(15) . . ?
C17 N3 H3 119.2 . . ?
C18 N2 C1 124.34(16) . . ?
C18 N2 C7 121.32(16) . . ?
C7 N2 C1 113.40(15) . . ?
O1 C18 N2 121.44(17) . . ?
O1 C18 C17 121.82(16) . . ?
N2 C18 C17 116.38(16) . . ?
O2 C20 N3 121.83(17) . . ?
O2 C20 C21 121.42(18) . . ?
N3 C20 C21 116.75(16) . . ?
N3 C17 C18 107.65(15) . . ?
N3 C17 C10 110.29(14) . . ?
N3 C17 C19 108.50(15) . . ?
C18 C17 C10 112.83(14) . . ?
C19 C17 C18 104.80(15) . . ?
C19 C17 C10 112.49(15) . . ?
C17 C10 H10 106.5 . . ?
C8 C10 C17 108.76(14) . . ?
C8 C10 H10 106.5 . . ?
C8 C10 C11 115.93(15) . . ?
C11 C10 C17 111.95(14) . . ?
C11 C10 H10 106.5 . . ?
C7 C8 C10 119.55(17) . . ?
C7 C8 C9 117.25(17) . . ?
C9 C8 C10 122.70(17) . . ?
C12 C11 C10 123.48(16) . . ?
C12 C11 C16 118.10(18) . . ?
C16 C11 C10 118.41(17) . . ?
C6 C1 N2 111.85(17) . . ?
C2 C1 N2 127.84(18) . . ?
C2 C1 C6 120.31(18) . . ?
N2 C7 S1 110.91(13) . . ?
C8 C7 S1 125.84(15) . . ?
C8 C7 N2 123.21(17) . . ?
C26 C21 C20 117.51(17) . . ?
C26 C21 C22 119.02(19) . . ?
C22 C21 C20 123.47(19) . . ?
C1 C6 S1 112.29(14) . . ?
C5 C6 S1 126.59(16) . . ?
C5 C6 C1 121.12(19) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 120.92(18) . . ?
C13 C12 H12 119.5 . . ?
C11 C16 H16 119.2 . . ?
C15 C16 C11 121.5(2) . . ?
C15 C16 H16 119.2 . . ?
C15 C14 Cl1 119.06(16) . . ?
C15 C14 C13 121.05(19) . . ?
C13 C14 Cl1 119.89(17) . . ?
N1 C9 C8 177.5(2) . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C15 H15 120.5 . . ?
C14 C15 C16 118.93(19) . . ?
C14 C15 H15 120.5 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.5(2) . . ?
C14 C13 H13 120.3 . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.3(2) . . ?
C3 C2 H2 120.9 . . ?
C21 C26 H26 119.7 . . ?
C25 C26 C21 120.5(2) . . ?
C25 C26 H26 119.7 . . ?
C6 C5 H5 120.8 . . ?
C4 C5 C6 118.5(2) . . ?
C4 C5 H5 120.8 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 119.9(2) . . ?
C23 C22 H22 120.0 . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 C2 121.2(2) . . ?
C4 C3 H3A 119.4 . . ?
C5 C4 C3 120.62(19) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 C26 119.9(2) . . ?
C24 C25 H25 120.0 . . ?
C25 C24 H24 119.9 . . ?
C23 C24 C25 120.2(2) . . ?
C23 C24 H24 119.9 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(2) . . ?
C24 C23 H23 119.8 . . ?
Cl3 C27 H27A 109.2 . . ?
Cl3 C27 H27B 109.2 . . ?
Cl2 C27 Cl3 112.16(15) . . ?
Cl2 C27 H27A 109.2 . . ?
Cl2 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?

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 C6 C5 C4 -178.44(17) . . . . ?
Cl1 C14 C15 C16 -179.07(15) . . . . ?
Cl1 C14 C13 C12 179.45(15) . . . . ?
O1 C18 C17 N3 -32.8(2) . . . . ?
O1 C18 C17 C10 -154.74(18) . . . . ?
O1 C18 C17 C19 82.5(2) . . . . ?
O2 C20 C21 C26 22.0(3) . . . . ?
O2 C20 C21 C22 -158.3(2) . . . . ?
N3 C20 C21 C26 -158.16(18) . . . . ?
N3 C20 C21 C22 21.5(3) . . . . ?
N3 C17 C10 C8 -168.12(15) . . . . ?
N3 C17 C10 C11 62.47(19) . . . . ?
N2 C18 C17 N3 153.89(15) . . . . ?
N2 C18 C17 C10 32.0(2) . . . . ?
N2 C18 C17 C19 -90.75(19) . . . . ?
N2 C1 C6 S1 -3.1(2) . . . . ?
N2 C1 C6 C5 177.06(18) . . . . ?
N2 C1 C2 C3 -177.6(2) . . . . ?
C18 N2 C1 C6 -166.31(17) . . . . ?
C18 N2 C1 C2 13.2(3) . . . . ?
C18 N2 C7 S1 168.38(14) . . . . ?
C18 N2 C7 C8 -13.7(3) . . . . ?
C18 C17 C10 C8 -47.7(2) . . . . ?
C18 C17 C10 C11 -177.11(15) . . . . ?
C20 N3 C17 C18 -56.4(2) . . . . ?
C20 N3 C17 C10 67.1(2) . . . . ?
C20 N3 C17 C19 -169.30(17) . . . . ?
C20 C21 C26 C25 178.2(2) . . . . ?
C20 C21 C22 C23 -178.1(2) . . . . ?
C17 N3 C20 O2 -4.6(3) . . . . ?
C17 N3 C20 C21 175.56(16) . . . . ?
C17 C10 C8 C7 36.6(2) . . . . ?
C17 C10 C8 C9 -151.70(18) . . . . ?
C17 C10 C11 C12 86.7(2) . . . . ?
C17 C10 C11 C16 -91.7(2) . . . . ?
C10 C8 C7 S1 171.10(14) . . . . ?
C10 C8 C7 N2 -6.5(3) . . . . ?
C10 C11 C12 C13 -177.37(17) . . . . ?
C10 C11 C16 C15 177.84(18) . . . . ?
C8 C10 C11 C12 -38.9(2) . . . . ?
C8 C10 C11 C16 142.70(18) . . . . ?
C11 C10 C8 C7 163.75(17) . . . . ?
C11 C10 C8 C9 -24.5(3) . . . . ?
C11 C12 C13 C14 -0.3(3) . . . . ?
C11 C16 C15 C14 -0.5(3) . . . . ?
C1 N2 C18 O1 -5.9(3) . . . . ?
C1 N2 C18 C17 167.41(17) . . . . ?
C1 N2 C7 S1 -1.0(2) . . . . ?
C1 N2 C7 C8 176.99(18) . . . . ?
C1 C6 C5 C4 1.3(3) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
C7 S1 C6 C1 2.22(16) . . . . ?
C7 S1 C6 C5 -178.0(2) . . . . ?
C7 N2 C18 O1 -174.04(18) . . . . ?
C7 N2 C18 C17 -0.7(3) . . . . ?
C7 N2 C1 C6 2.7(2) . . . . ?
C7 N2 C1 C2 -177.8(2) . . . . ?
C21 C26 C25 C24 0.2(4) . . . . ?
C21 C22 C23 C24 -0.5(4) . . . . ?
C6 S1 C7 N2 -0.69(15) . . . . ?
C6 S1 C7 C8 -178.58(19) . . . . ?
C6 C1 C2 C3 1.9(3) . . . . ?
C6 C5 C4 C3 0.4(3) . . . . ?
C12 C11 C16 C15 -0.7(3) . . . . ?
C16 C11 C12 C13 1.1(3) . . . . ?
C9 C8 C7 S1 -1.1(3) . . . . ?
C9 C8 C7 N2 -178.71(18) . . . . ?
C19 C17 C10 C8 70.61(19) . . . . ?
C19 C17 C10 C11 -58.8(2) . . . . ?
C15 C14 C13 C12 -0.9(3) . . . . ?
C13 C14 C15 C16 1.2(3) . . . . ?
C2 C1 C6 S1 177.30(16) . . . . ?
C2 C1 C6 C5 -2.5(3) . . . . ?
C2 C3 C4 C5 -1.0(4) . . . . ?
C26 C21 C22 C23 1.6(3) . . . . ?
C26 C25 C24 C23 1.0(4) . . . . ?
C22 C21 C26 C25 -1.5(3) . . . . ?
C25 C24 C23 C22 -0.9(4) . . . . ?

_olex2_date_sample_data_collection 2021-04-14
_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 1.429
_oxdiff_exptl_absorpt_empirical_full_min 0.748
