# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_C26H27NO4S
_database_code_depnum_ccdc_archive 'CCDC 1953173'
loop_
_audit_author_name
_audit_author_address
'Jingkai Shi'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2019-09-12 deposited with the CCDC.	2020-02-11 downloaded from the CCDC.
;
_audit_creation_date             2019-07-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H20 N O, C7 H7 O3 S'
_chemical_formula_sum            'C26 H27 N O4 S'
_chemical_formula_weight         449.54
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           9
_space_group_name_H-M_alt        'C 1 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'

_cell_length_a                   8.22440(10)
_cell_length_b                   21.8327(3)
_cell_length_c                   13.0554(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.570(2)
_cell_angle_gamma                90
_cell_volume                     2278.80(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18326
_cell_measurement_temperature    153.00(10)
_cell_measurement_theta_max      78.7740
_cell_measurement_theta_min      5.8230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.530
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             952
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14772
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         78.915
_diffrn_reflns_theta_min         4.049
_diffrn_ambient_temperature      153.00(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.995
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                3839
_reflns_number_total             3926
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.113
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.05(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         3926
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      1.095
_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)+(0.0439P)²+0.7398P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.0958
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.95(2)
 0.05(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3.a Riding coordinates:
 O1(H1)
3.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C9(H9), C16(H16), C13(H13), C15(H15), C7(H7), C4(H4), C12(H12),
 C6(H6), C5(H5), C25(H25), C21(H21), C24(H24), C22(H22)
3.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C18(H18A,H18B,H18C), C17(H17A,H17B,H17C), C26(H26A,H26B,
 H26C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
O1 O -0.2190(4) 0.24687(9) 1.80729(19) 0.0651(6) Uani 1 1 d . . . . .
H1 H -0.272294 0.278553 1.822587 0.098 Uiso 1 1 d R . . . .
N1 N 0.6376(3) 0.27582(10) 1.50669(18) 0.0513(6) Uani 1 1 d . . . . .
C1 C 0.5256(4) 0.31173(12) 1.5346(2) 0.0507(7) Uani 1 1 d . . . . .
C10 C 0.2921(4) 0.32342(13) 1.6196(2) 0.0539(7) Uani 1 1 d . . . . .
H10 H 0.303698 0.365575 1.613942 0.065 Uiso 1 1 calc R . . . .
C9 C 0.4000(4) 0.28815(13) 1.5822(2) 0.0543(7) Uani 1 1 d . . . . .
H9 H 0.391668 0.245864 1.587895 0.065 Uiso 1 1 calc R . . . .
C16 C 0.1192(5) 0.24042(13) 1.6743(2) 0.0567(8) Uani 1 1 d . . . . .
H16 H 0.177607 0.210573 1.646789 0.068 Uiso 1 1 calc R . . . .
C2 C 0.5532(4) 0.37796(11) 1.5049(2) 0.0519(7) Uani 1 1 d . . . . .
C14 C -0.0963(5) 0.26711(13) 1.7628(2) 0.0540(7) Uani 1 1 d . . . . .
C13 C -0.0568(4) 0.32888(13) 1.7574(2) 0.0529(7) Uani 1 1 d . . . . .
H13 H -0.114139 0.358420 1.786326 0.063 Uiso 1 1 calc R . . . .
C3 C 0.6975(4) 0.37041(12) 1.4527(2) 0.0520(7) Uani 1 1 d . . . . .
C8 C 0.7459(4) 0.30951(12) 1.4569(2) 0.0510(6) Uani 1 1 d . . . . .
C15 C -0.0062(5) 0.22339(12) 1.7211(2) 0.0568(8) Uani 1 1 d . . . . .
H15 H -0.031745 0.182103 1.725168 0.068 Uiso 1 1 calc R . . . .
C11 C 0.1611(4) 0.30261(13) 1.6673(2) 0.0514(7) Uani 1 1 d . . . . .
C7 C 0.8761(5) 0.28813(14) 1.4163(2) 0.0579(7) Uani 1 1 d . . . . .
H7 H 0.907114 0.247074 1.420774 0.069 Uiso 1 1 calc R . . . .
C4 C 0.7812(5) 0.41276(13) 1.4055(3) 0.0597(8) Uani 1 1 d . . . . .
H4 H 0.750854 0.453877 1.402180 0.072 Uiso 1 1 calc R . . . .
C12 C 0.0682(4) 0.34589(12) 1.7087(2) 0.0513(7) Uani 1 1 d . . . . .
H12 H 0.091431 0.387285 1.703297 0.062 Uiso 1 1 calc R . . . .
C19 C 0.6497(5) 0.20918(13) 1.5215(3) 0.0598(8) Uani 1 1 d . . . . .
H19A H 0.546719 0.190410 1.485134 0.090 Uiso 1 1 calc GR . . . .
H19B H 0.670304 0.199833 1.595287 0.090 Uiso 1 1 calc GR . . . .
H19C H 0.739881 0.193705 1.493775 0.090 Uiso 1 1 calc GR . . . .
C18 C 0.3989(5) 0.40399(13) 1.4277(2) 0.0570(7) Uani 1 1 d . . . . .
H18A H 0.309506 0.408606 1.462986 0.085 Uiso 1 1 calc GR . . . .
H18B H 0.364837 0.376514 1.369231 0.085 Uiso 1 1 calc GR . . . .
H18C H 0.425799 0.443177 1.402683 0.085 Uiso 1 1 calc GR . . . .
C6 C 0.9581(5) 0.33120(16) 1.3684(3) 0.0653(8) Uani 1 1 d . . . . .
H6 H 1.045841 0.318781 1.339435 0.078 Uiso 1 1 calc R . . . .
C17 C 0.6070(5) 0.41998(13) 1.6021(2) 0.0633(9) Uani 1 1 d . . . . .
H17A H 0.515221 0.424979 1.635224 0.095 Uiso 1 1 calc GR . . . .
H17B H 0.639412 0.459241 1.580424 0.095 Uiso 1 1 calc GR . . . .
H17C H 0.699914 0.401824 1.651225 0.095 Uiso 1 1 calc GR . . . .
C5 C 0.9115(5) 0.39263(16) 1.3630(3) 0.0657(8) Uani 1 1 d . . . . .
H5 H 0.968476 0.420575 1.330504 0.079 Uiso 1 1 calc R . . . .
S1 S 0.67462(11) 0.38411(3) 0.94147(7) 0.0592(2) Uani 1 1 d . . . . .
O4 O 0.7256(4) 0.43512(10) 0.88675(19) 0.0715(7) Uani 1 1 d . . . . .
O2 O 0.8018(3) 0.36321(11) 1.0300(2) 0.0695(6) Uani 1 1 d . . . . .
O3 O 0.6038(4) 0.33448(10) 0.8693(2) 0.0764(8) Uani 1 1 d . . . . .
C25 C 0.3501(5) 0.42034(13) 0.9260(2) 0.0604(8) Uani 1 1 d . . . . .
H25 H 0.334567 0.412685 0.854252 0.073 Uiso 1 1 calc R . . . .
C20 C 0.5055(4) 0.41003(11) 0.9930(2) 0.0533(7) Uani 1 1 d . . . . .
C23 C 0.2376(5) 0.45433(12) 1.0722(3) 0.0570(8) Uani 1 1 d . . . . .
C21 C 0.5276(5) 0.42177(12) 1.0995(2) 0.0546(7) Uani 1 1 d . . . . .
H21 H 0.630994 0.415050 1.145391 0.066 Uiso 1 1 calc R . . . .
C24 C 0.2182(5) 0.44186(14) 0.9646(3) 0.0627(8) Uani 1 1 d . . . . .
H24 H 0.114752 0.448172 0.918535 0.075 Uiso 1 1 calc R . . . .
C22 C 0.3940(5) 0.44372(13) 1.1376(2) 0.0589(8) Uani 1 1 d . . . . .
H22 H 0.410241 0.451502 1.209373 0.071 Uiso 1 1 calc R . . . .
C26 C 0.0941(5) 0.47714(17) 1.1142(4) 0.0777(11) Uani 1 1 d . . . . .
H26A H 0.132802 0.486722 1.187649 0.117 Uiso 1 1 calc GR . . . .
H26B H 0.009465 0.446043 1.105492 0.117 Uiso 1 1 calc GR . . . .
H26C H 0.048184 0.513273 1.076338 0.117 Uiso 1 1 calc GR . . . .


_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
O1 H1 0.8669 . ?
O1 C14 1.351(4) . ?
N1 C1 1.324(4) . ?
N1 C8 1.424(4) . ?
N1 C19 1.468(3) . ?
C1 C9 1.421(4) . ?
C1 C2 1.528(4) . ?
C10 H10 0.9300 . ?
C10 C9 1.350(4) . ?
C10 C11 1.439(4) . ?
C9 H9 0.9300 . ?
C16 H16 0.9300 . ?
C16 C15 1.368(5) . ?
C16 C11 1.409(4) . ?
C2 C3 1.509(5) . ?
C2 C18 1.532(5) . ?
C2 C17 1.545(4) . ?
C14 C13 1.393(4) . ?
C14 C15 1.395(4) . ?
C13 H13 0.9300 . ?
C13 C12 1.380(4) . ?
C3 C8 1.385(4) . ?
C3 C4 1.381(5) . ?
C8 C7 1.383(4) . ?
C15 H15 0.9300 . ?
C11 C12 1.401(4) . ?
C7 H7 0.9300 . ?
C7 C6 1.388(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.389(5) . ?
C12 H12 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C6 H6 0.9300 . ?
C6 C5 1.392(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C5 H5 0.9300 . ?
S1 O4 1.438(2) . ?
S1 O2 1.439(3) . ?
S1 O3 1.464(2) . ?
S1 C20 1.774(3) . ?
C25 H25 0.9300 . ?
C25 C20 1.387(5) . ?
C25 C24 1.382(5) . ?
C20 C21 1.384(4) . ?
C23 C24 1.402(5) . ?
C23 C22 1.386(5) . ?
C23 C26 1.498(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.393(5) . ?
C24 H24 0.9300 . ?
C22 H22 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 O1 H1 107.9 . . ?
C1 N1 C8 111.7(2) . . ?
C1 N1 C19 125.5(3) . . ?
C8 N1 C19 122.8(2) . . ?
N1 C1 C9 122.0(2) . . ?
N1 C1 C2 109.6(3) . . ?
C9 C1 C2 128.4(2) . . ?
C9 C10 H10 116.6 . . ?
C9 C10 C11 126.8(3) . . ?
C11 C10 H10 116.6 . . ?
C1 C9 H9 118.0 . . ?
C10 C9 C1 123.9(3) . . ?
C10 C9 H9 118.0 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C11 120.8(3) . . ?
C11 C16 H16 119.6 . . ?
C1 C2 C18 111.6(3) . . ?
C1 C2 C17 112.6(2) . . ?
C3 C2 C1 101.0(2) . . ?
C3 C2 C18 111.2(2) . . ?
C3 C2 C17 109.4(3) . . ?
C18 C2 C17 110.7(2) . . ?
O1 C14 C13 123.0(3) . . ?
O1 C14 C15 117.6(3) . . ?
C13 C14 C15 119.4(3) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 C14 119.5(3) . . ?
C12 C13 H13 120.3 . . ?
C8 C3 C2 109.6(3) . . ?
C4 C3 C2 130.9(3) . . ?
C4 C3 C8 119.4(3) . . ?
C3 C8 N1 108.0(3) . . ?
C7 C8 N1 128.6(2) . . ?
C7 C8 C3 123.4(3) . . ?
C16 C15 C14 120.9(3) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C16 C11 C10 123.5(3) . . ?
C12 C11 C10 119.1(3) . . ?
C12 C11 C16 117.4(3) . . ?
C8 C7 H7 121.8 . . ?
C8 C7 C6 116.5(3) . . ?
C6 C7 H7 121.8 . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.6(3) . . ?
C5 C4 H4 120.7 . . ?
C13 C12 C11 121.9(3) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
N1 C19 H19A 109.5 . . ?
N1 C19 H19B 109.5 . . ?
N1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C2 C18 H18A 109.5 . . ?
C2 C18 H18B 109.5 . . ?
C2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C7 C6 H6 119.4 . . ?
C7 C6 C5 121.2(3) . . ?
C5 C6 H6 119.4 . . ?
C2 C17 H17A 109.5 . . ?
C2 C17 H17B 109.5 . . ?
C2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C4 C5 C6 120.9(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
O4 S1 O2 113.77(18) . . ?
O4 S1 O3 111.82(14) . . ?
O4 S1 C20 106.70(14) . . ?
O2 S1 O3 112.76(17) . . ?
O2 S1 C20 106.45(15) . . ?
O3 S1 C20 104.55(15) . . ?
C20 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C20 120.7(3) . . ?
C25 C20 S1 120.1(2) . . ?
C21 C20 S1 120.7(3) . . ?
C21 C20 C25 119.2(3) . . ?
C24 C23 C26 121.1(3) . . ?
C22 C23 C24 117.1(3) . . ?
C22 C23 C26 121.7(3) . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.6(3) . . ?
C22 C21 H21 120.2 . . ?
C25 C24 C23 121.1(3) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C23 C22 C21 122.2(3) . . ?
C23 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C14 C13 C12 -178.7(3) . . . . ?
O1 C14 C15 C16 179.6(3) . . . . ?
N1 C1 C9 C10 174.4(3) . . . . ?
N1 C1 C2 C3 1.7(3) . . . . ?
N1 C1 C2 C18 120.0(3) . . . . ?
N1 C1 C2 C17 -114.8(3) . . . . ?
N1 C8 C7 C6 177.8(3) . . . . ?
C1 N1 C8 C3 -0.5(3) . . . . ?
C1 N1 C8 C7 -179.2(3) . . . . ?
C1 C2 C3 C8 -2.0(3) . . . . ?
C1 C2 C3 C4 178.2(3) . . . . ?
C10 C11 C12 C13 -178.6(3) . . . . ?
C9 C1 C2 C3 -176.7(3) . . . . ?
C9 C1 C2 C18 -58.4(4) . . . . ?
C9 C1 C2 C17 66.8(4) . . . . ?
C9 C10 C11 C16 -5.0(5) . . . . ?
C9 C10 C11 C12 175.4(3) . . . . ?
C16 C11 C12 C13 1.7(4) . . . . ?
C2 C1 C9 C10 -7.4(5) . . . . ?
C2 C3 C8 N1 1.7(3) . . . . ?
C2 C3 C8 C7 -179.5(3) . . . . ?
C2 C3 C4 C5 -179.9(3) . . . . ?
C14 C13 C12 C11 -2.1(5) . . . . ?
C13 C14 C15 C16 -0.5(5) . . . . ?
C3 C8 C7 C6 -0.7(5) . . . . ?
C3 C4 C5 C6 -0.5(5) . . . . ?
C8 N1 C1 C9 177.7(3) . . . . ?
C8 N1 C1 C2 -0.9(3) . . . . ?
C8 C3 C4 C5 0.3(5) . . . . ?
C8 C7 C6 C5 0.6(5) . . . . ?
C15 C16 C11 C10 179.6(3) . . . . ?
C15 C16 C11 C12 -0.8(5) . . . . ?
C15 C14 C13 C12 1.5(5) . . . . ?
C11 C10 C9 C1 179.1(3) . . . . ?
C11 C16 C15 C14 0.2(5) . . . . ?
C7 C6 C5 C4 0.0(6) . . . . ?
C4 C3 C8 N1 -178.5(3) . . . . ?
C4 C3 C8 C7 0.3(5) . . . . ?
C19 N1 C1 C9 -0.9(5) . . . . ?
C19 N1 C1 C2 -179.4(3) . . . . ?
C19 N1 C8 C3 178.1(3) . . . . ?
C19 N1 C8 C7 -0.7(5) . . . . ?
C18 C2 C3 C8 -120.6(3) . . . . ?
C18 C2 C3 C4 59.6(4) . . . . ?
C17 C2 C3 C8 116.9(3) . . . . ?
C17 C2 C3 C4 -62.9(4) . . . . ?
S1 C20 C21 C22 178.2(2) . . . . ?
O4 S1 C20 C25 72.4(3) . . . . ?
O4 S1 C20 C21 -105.8(2) . . . . ?
O2 S1 C20 C25 -165.7(2) . . . . ?
O2 S1 C20 C21 16.0(2) . . . . ?
O3 S1 C20 C25 -46.2(3) . . . . ?
O3 S1 C20 C21 135.6(2) . . . . ?
C25 C20 C21 C22 0.0(4) . . . . ?
C20 C25 C24 C23 0.5(4) . . . . ?
C20 C21 C22 C23 0.1(4) . . . . ?
C24 C25 C20 S1 -178.5(2) . . . . ?
C24 C25 C20 C21 -0.2(4) . . . . ?
C24 C23 C22 C21 0.2(4) . . . . ?
C22 C23 C24 C25 -0.5(4) . . . . ?
C26 C23 C24 C25 -179.5(3) . . . . ?
C26 C23 C22 C21 179.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.95(2)
2 0.05(2)

####################################################################### 
# 
# 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_C25H24ClNO4S
_database_code_depnum_ccdc_archive 'CCDC 1971516'
loop_
_audit_author_name
_audit_author_address
'Jingkai Shi'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2019-12-12 deposited with the CCDC.	2020-02-11 downloaded from the CCDC.
;
_audit_creation_date             2019-07-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H4 Cl O3 S, C19 H20 N O'
_chemical_formula_sum            'C25 H24 Cl N O4 S'
_chemical_formula_weight         469.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.98170(10)
_cell_length_b                   20.5573(3)
_cell_length_c                   15.9811(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.1430(10)
_cell_angle_gamma                90
_cell_volume                     2293.23(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14931
_cell_measurement_temperature    295(1)
_cell_measurement_theta_max      79.1630
_cell_measurement_theta_min      3.4800
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.592
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             984
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30961
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.470
_diffrn_reflns_theta_min         3.503
_diffrn_ambient_temperature      295(1)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4198
_reflns_number_total             4937
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.751
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         4937
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0590
_refine_ls_restrained_S_all      1.085
_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)+(0.0933P)²+0.6841P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1761
_refine_ls_wR_factor_ref         0.1811
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 H19A-H19B = H19A-H19C = H19B-H19C
 1.54 with sigma of 0.02
;
_atom_sites_solution_hydrogens   difmap
_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 0.28170(10) 0.77065(4) 0.31861(4) 0.0779(2) Uani 1 1 d . . . . .
Cl00 Cl 0.89239(16) 0.74001(5) 0.60917(6) 0.1228(4) Uani 1 1 d . . . . .
N1 N 0.2394(2) 0.44137(8) 0.21189(11) 0.0569(4) Uani 1 1 d . . . . .
O1 O 0.2616(4) 0.55091(14) 0.74546(12) 0.0897(6) Uani 1 1 d . . . . .
O3 O 0.3799(3) 0.75946(11) 0.24168(12) 0.0941(6) Uani 1 1 d . . . . .
O4 O 0.2226(4) 0.83772(12) 0.32808(13) 0.1044(7) Uani 1 1 d . . . . .
C11 C 0.2512(3) 0.54630(11) 0.48579(13) 0.0601(5) Uani 1 1 d . . . . .
C8 C 0.2426(3) 0.45466(11) 0.12461(13) 0.0593(5) Uani 1 1 d . . . . .
C9 C 0.2452(3) 0.49398(11) 0.34568(13) 0.0595(5) Uani 1 1 d . . . . .
C2 C 0.2482(3) 0.55398(10) 0.19885(13) 0.0620(5) Uani 1 1 d . . . . .
C1 C 0.2437(3) 0.49513(10) 0.25669(13) 0.0559(4) Uani 1 1 d . . . . .
C3 C 0.2480(3) 0.52097(11) 0.11432(13) 0.0619(5) Uani 1 1 d . . . . .
C10 C 0.2475(3) 0.54658(12) 0.39553(14) 0.0629(5) Uani 1 1 d . . . . .
C20 C 0.4518(4) 0.75763(10) 0.40075(14) 0.0649(5) Uani 1 1 d . . . . .
C16 C 0.2473(3) 0.48933(12) 0.53412(15) 0.0646(5) Uani 1 1 d . . . . .
O2 O 0.1330(4) 0.72412(15) 0.33362(16) 0.1262(10) Uani 1 1 d . . . . .
C4 C 0.2526(4) 0.54629(14) 0.03381(15) 0.0734(6) Uani 1 1 d . . . . .
C14 C 0.2584(3) 0.55177(13) 0.66089(13) 0.0664(6) Uani 1 1 d . . . . .
C7 C 0.2416(4) 0.41090(13) 0.05910(15) 0.0704(6) Uani 1 1 d . . . . .
C12 C 0.2596(4) 0.60516(13) 0.52834(15) 0.0722(6) Uani 1 1 d . . . . .
C25 C 0.4025(4) 0.77047(11) 0.48303(16) 0.0707(6) Uani 1 1 d . . . . .
C15 C 0.2503(4) 0.49225(14) 0.61965(15) 0.0717(6) Uani 1 1 d . . . . .
C19 C 0.2329(4) 0.37466(12) 0.24319(18) 0.0733(6) Uani 1 1 d . . . . .
C21 C 0.6331(4) 0.73522(12) 0.38448(17) 0.0747(7) Uani 1 1 d . . . . .
C13 C 0.2643(4) 0.60848(14) 0.61468(16) 0.0733(6) Uani 1 1 d . . . . .
C5 C 0.2518(4) 0.50303(16) -0.03294(15) 0.0789(7) Uani 1 1 d . . . . .
C6 C 0.2471(4) 0.43703(15) -0.02041(16) 0.0774(7) Uani 1 1 d . . . . .
C24 C 0.5356(5) 0.76260(12) 0.54722(17) 0.0804(8) Uani 1 1 d . . . . .
C17 C 0.4342(5) 0.59301(15) 0.21238(18) 0.0782(7) Uani 1 1 d . . . . .
C18 C 0.0678(5) 0.59546(15) 0.20796(18) 0.0788(7) Uani 1 1 d . . . . .
C22 C 0.7672(5) 0.72762(14) 0.4483(2) 0.0843(8) Uani 1 1 d . . . . .
C23 C 0.7190(5) 0.74282(13) 0.52896(18) 0.0801(7) Uani 1 1 d . . . . .
H18A H 0.069(4) 0.6185(15) 0.256(2) 0.090(9) Uiso 1 1 d . . . . .
H9 H 0.238(3) 0.4534(13) 0.3692(16) 0.070(7) Uiso 1 1 d . . . . .
H17A H 0.442(4) 0.6163(15) 0.261(2) 0.088(9) Uiso 1 1 d . . . . .
H18B H 0.059(5) 0.6255(17) 0.163(2) 0.100(10) Uiso 1 1 d . . . . .
H10 H 0.254(3) 0.5924(13) 0.3747(16) 0.071(7) Uiso 1 1 d . . . . .
H18C H -0.053(5) 0.5680(15) 0.1997(19) 0.090(9) Uiso 1 1 d . . . . .
H25 H 0.277(4) 0.7814(12) 0.4951(17) 0.067(7) Uiso 1 1 d . . . . .
H16 H 0.247(4) 0.4454(15) 0.5080(18) 0.086(8) Uiso 1 1 d . . . . .
H4 H 0.257(4) 0.5930(15) 0.0240(18) 0.081(8) Uiso 1 1 d . . . . .
H17B H 0.555(4) 0.5629(16) 0.2041(18) 0.090(9) Uiso 1 1 d . . . . .
H17C H 0.443(4) 0.6261(15) 0.172(2) 0.088(8) Uiso 1 1 d . . . . .
H5 H 0.251(4) 0.5194(15) -0.0896(19) 0.086(8) Uiso 1 1 d . . . . .
H13 H 0.270(4) 0.6454(16) 0.638(2) 0.090(9) Uiso 1 1 d . . . . .
H15 H 0.239(4) 0.4524(15) 0.651(2) 0.090(9) Uiso 1 1 d . . . . .
H24 H 0.500(4) 0.7720(14) 0.600(2) 0.082(8) Uiso 1 1 d . . . . .
H21 H 0.666(4) 0.7273(13) 0.3277(19) 0.081(8) Uiso 1 1 d . . . . .
H12 H 0.258(5) 0.6452(17) 0.500(2) 0.101(10) Uiso 1 1 d . . . . .
H7 H 0.235(5) 0.3632(18) 0.070(2) 0.109(11) Uiso 1 1 d . . . . .
H22 H 0.887(5) 0.7173(15) 0.4381(19) 0.086(9) Uiso 1 1 d . . . . .
H19A H 0.165(5) 0.3452(18) 0.2039(19) 0.114(11) Uiso 1 1 d D . . . .
H19B H 0.181(5) 0.3769(17) 0.292(2) 0.119(13) Uiso 1 1 d D . . . .
H19C H 0.362(4) 0.357(2) 0.245(2) 0.133(14) Uiso 1 1 d D . . . .
H1 H 0.255(6) 0.584(2) 0.760(2) 0.105(14) Uiso 1 1 d . . . . .
H6 H 0.255(4) 0.4065(16) -0.068(2) 0.091(9) Uiso 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
S1 O3 1.4381(19) . ?
S1 O4 1.448(2) . ?
S1 C20 1.773(3) . ?
S1 O2 1.435(2) . ?
Cl00 C23 1.746(3) . ?
N1 C8 1.422(3) . ?
N1 C1 1.317(3) . ?
N1 C19 1.461(3) . ?
O1 C14 1.351(3) . ?
O1 H1 0.73(4) . ?
C11 C10 1.442(3) . ?
C11 C16 1.403(3) . ?
C11 C12 1.389(3) . ?
C8 C3 1.374(3) . ?
C8 C7 1.380(3) . ?
C9 C1 1.422(3) . ?
C9 C10 1.343(3) . ?
C9 H9 0.92(3) . ?
C2 C1 1.523(3) . ?
C2 C3 1.512(3) . ?
C2 C17 1.538(4) . ?
C2 C18 1.531(4) . ?
C3 C4 1.389(3) . ?
C10 H10 1.00(3) . ?
C20 C25 1.391(3) . ?
C20 C21 1.377(4) . ?
C16 C15 1.368(3) . ?
C16 H16 0.99(3) . ?
C4 C5 1.389(4) . ?
C4 H4 0.97(3) . ?
C14 C15 1.390(4) . ?
C14 C13 1.381(4) . ?
C7 C6 1.381(4) . ?
C7 H7 1.00(4) . ?
C12 C13 1.381(3) . ?
C12 H12 0.94(3) . ?
C25 C24 1.380(4) . ?
C25 H25 0.93(3) . ?
C15 H15 0.96(3) . ?
C19 H19A 0.99(3) . ?
C19 H19B 0.86(3) . ?
C19 H19C 0.97(3) . ?
C21 C22 1.379(4) . ?
C21 H21 0.95(3) . ?
C13 H13 0.85(3) . ?
C5 C6 1.372(4) . ?
C5 H5 0.97(3) . ?
C6 H6 0.99(3) . ?
C24 C23 1.380(4) . ?
C24 H24 0.90(3) . ?
C17 H17A 0.91(3) . ?
C17 H17B 1.06(3) . ?
C17 H17C 0.94(3) . ?
C18 H18A 0.90(3) . ?
C18 H18B 0.94(4) . ?
C18 H18C 1.02(3) . ?
C22 C23 1.375(4) . ?
C22 H22 0.88(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
O3 S1 O4 112.54(14) . . ?
O3 S1 C20 106.57(12) . . ?
O4 S1 C20 104.74(12) . . ?
O2 S1 O3 113.25(14) . . ?
O2 S1 O4 114.14(18) . . ?
O2 S1 C20 104.57(14) . . ?
C8 N1 C19 121.16(19) . . ?
C1 N1 C8 111.81(17) . . ?
C1 N1 C19 127.03(19) . . ?
C14 O1 H1 108(3) . . ?
C16 C11 C10 123.6(2) . . ?
C12 C11 C10 119.1(2) . . ?
C12 C11 C16 117.3(2) . . ?
C3 C8 N1 108.00(18) . . ?
C3 C8 C7 123.8(2) . . ?
C7 C8 N1 128.2(2) . . ?
C1 C9 H9 115.2(16) . . ?
C10 C9 C1 125.4(2) . . ?
C10 C9 H9 119.3(16) . . ?
C1 C2 C17 110.90(19) . . ?
C1 C2 C18 111.0(2) . . ?
C3 C2 C1 100.72(17) . . ?
C3 C2 C17 110.2(2) . . ?
C3 C2 C18 110.4(2) . . ?
C18 C2 C17 113.0(2) . . ?
N1 C1 C9 121.97(19) . . ?
N1 C1 C2 109.70(17) . . ?
C9 C1 C2 128.33(19) . . ?
C8 C3 C2 109.76(18) . . ?
C8 C3 C4 118.9(2) . . ?
C4 C3 C2 131.3(2) . . ?
C11 C10 H10 109.7(15) . . ?
C9 C10 C11 126.2(2) . . ?
C9 C10 H10 124.1(15) . . ?
C25 C20 S1 119.8(2) . . ?
C21 C20 S1 121.04(19) . . ?
C21 C20 C25 119.2(3) . . ?
C11 C16 H16 121.7(17) . . ?
C15 C16 C11 120.9(2) . . ?
C15 C16 H16 117.3(17) . . ?
C3 C4 H4 121.3(17) . . ?
C5 C4 C3 118.2(3) . . ?
C5 C4 H4 120.5(17) . . ?
O1 C14 C15 117.5(2) . . ?
O1 C14 C13 123.1(2) . . ?
C13 C14 C15 119.4(2) . . ?
C8 C7 C6 116.4(3) . . ?
C8 C7 H7 121(2) . . ?
C6 C7 H7 123(2) . . ?
C11 C12 H12 122(2) . . ?
C13 C12 C11 122.2(2) . . ?
C13 C12 H12 116(2) . . ?
C20 C25 H25 119.7(17) . . ?
C24 C25 C20 120.3(3) . . ?
C24 C25 H25 119.9(17) . . ?
C16 C15 C14 120.8(2) . . ?
C16 C15 H15 118.8(19) . . ?
C14 C15 H15 120.3(19) . . ?
N1 C19 H19A 112(2) . . ?
N1 C19 H19B 106(2) . . ?
N1 C19 H19C 109(2) . . ?
H19A C19 H19B 113(3) . . ?
H19A C19 H19C 103(3) . . ?
H19B C19 H19C 113(3) . . ?
C20 C21 C22 120.7(3) . . ?
C20 C21 H21 118.4(18) . . ?
C22 C21 H21 120.8(18) . . ?
C14 C13 C12 119.5(3) . . ?
C14 C13 H13 121(2) . . ?
C12 C13 H13 119(2) . . ?
C4 C5 H5 119.9(19) . . ?
C6 C5 C4 121.4(2) . . ?
C6 C5 H5 118.7(19) . . ?
C7 C6 H6 117.8(19) . . ?
C5 C6 C7 121.3(3) . . ?
C5 C6 H6 120.8(19) . . ?
C25 C24 C23 119.4(3) . . ?
C25 C24 H24 118.4(19) . . ?
C23 C24 H24 122.1(19) . . ?
C2 C17 H17A 115.3(19) . . ?
C2 C17 H17B 110.6(16) . . ?
C2 C17 H17C 110.3(18) . . ?
H17A C17 H17B 112(2) . . ?
H17A C17 H17C 102(3) . . ?
H17B C17 H17C 106(2) . . ?
C2 C18 H18A 112(2) . . ?
C2 C18 H18B 109(2) . . ?
C2 C18 H18C 111.1(17) . . ?
H18A C18 H18B 107(3) . . ?
H18A C18 H18C 113(3) . . ?
H18B C18 H18C 103(3) . . ?
C21 C22 H22 122(2) . . ?
C23 C22 C21 119.5(3) . . ?
C23 C22 H22 119(2) . . ?
C24 C23 Cl00 119.1(2) . . ?
C22 C23 Cl00 120.1(3) . . ?
C22 C23 C24 120.7(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
