# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_11_a
_database_code_depnum_ccdc_archive 'CCDC 2391557'
loop_
_audit_author_name
_audit_author_address
'Yun Yu'
;Jianghan University
China
;
_audit_update_record             
;
2024-10-17 deposited with the CCDC.	2025-05-29 downloaded from the CCDC.
;
_audit_creation_date             2022-11-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H19 F2 N O2 S'
_chemical_formula_sum            'C28 H19 F2 N O2 S'
_chemical_formula_weight         471.50
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.3567(4)
_cell_length_b                   12.4668(6)
_cell_length_c                   20.9990(8)
_cell_angle_alpha                86.8080(10)
_cell_angle_beta                 84.3210(10)
_cell_angle_gamma                80.4080(10)
_cell_volume                     2144.82(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5220
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      25.959
_cell_measurement_theta_min      2.583
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0948 before and 0.0625 after correction.
The Ratio of minimum to maximum transmission is 0.9296.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0905
_diffrn_reflns_av_unetI/netI     0.0914
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            43154
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.532
_diffrn_reflns_theta_min         1.658
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5346
_reflns_number_total             9825
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         9825
_refine_ls_number_restraints     88
_refine_ls_R_factor_all          0.1331
_refine_ls_R_factor_gt           0.0554
_refine_ls_restrained_S_all      1.054
_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)+(0.0597P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1403
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S1-C12 \\sim S1-C17 \\sim S3-C17 \\sim S3-C12 \\sim S4-C40 \\sim S4-C45 \\sim
S2-C45 \\sim S2-C40
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
S4 \\sim S2 \\sim S3 \\sim S1 \\sim C17 \\sim C12 \\sim C40 \\sim C45: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(S3)=1-FVAR(1)
 Sof(S1)=FVAR(1)
 Sof(S4)=1-FVAR(2)
 Sof(S2)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C43(H43A,H43B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C13(H13), C18(H18),
 C20(H20), C21(H21), C24(H24), C25(H25), C27(H27), C28(H28), C30(H30), C31(H31),
  C33(H33), C34(H34), C37(H37), C38(H38), C41(H41), C46(H46), C48(H48),
 C49(H49), C52(H52), C53(H53), C55(H55), C56(H56)
5.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C42(H42A,H42B,H42C)
;
_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 0.32802(10) 0.63336(6) 0.85465(3) 0.0429(3) Uani 0.9467(18) 1 d D U P A 1
F1 F 0.3959(2) 1.17207(14) 1.20139(7) 0.0845(6) Uani 1 1 d . . . . .
F2 F 0.0927(2) -0.14087(14) 0.76565(7) 0.0809(6) Uani 1 1 d . . . . .
O1 O 0.1654(2) 1.02602(14) 0.94946(7) 0.0530(5) Uani 1 1 d . . . . .
O2 O 0.3405(2) 0.30496(14) 0.71126(7) 0.0517(5) Uani 1 1 d . . . . .
N1 N 0.3005(2) 0.50516(16) 0.98599(8) 0.0369(5) Uani 1 1 d . . . . .
C1 C 0.3540(4) 1.1217(2) 1.15128(12) 0.0531(7) Uani 1 1 d . . . . .
C2 C 0.2159(4) 1.1670(2) 1.12348(13) 0.0569(8) Uani 1 1 d . . . . .
H2 H 0.149753 1.230029 1.139413 0.068 Uiso 1 1 calc R U . . .
C3 C 0.1764(3) 1.1173(2) 1.07138(12) 0.0482(7) Uani 1 1 d . . . . .
H3 H 0.084670 1.148530 1.050337 0.058 Uiso 1 1 calc R U . . .
C4 C 0.2707(3) 1.02174(19) 1.04975(10) 0.0374(6) Uani 1 1 d . . . . .
C5 C 0.4077(3) 0.9780(2) 1.08033(10) 0.0415(6) Uani 1 1 d . . . . .
H5 H 0.471329 0.912633 1.066332 0.050 Uiso 1 1 calc R U . . .
C6 C 0.4524(3) 1.0287(2) 1.13097(11) 0.0500(7) Uani 1 1 d . . . . .
H6 H 0.547196 1.000303 1.150862 0.060 Uiso 1 1 calc R U . . .
C7 C 0.2232(3) 0.9700(2) 0.99377(11) 0.0394(6) Uani 1 1 d . . . . .
C8 C 0.2458(3) 0.8490(2) 0.99275(10) 0.0374(6) Uani 1 1 d . . . . .
C9 C 0.2446(3) 0.7833(2) 1.04833(10) 0.0404(6) Uani 1 1 d . . . . .
H9 H 0.235620 0.815166 1.088320 0.049 Uiso 1 1 calc R U . . .
C10 C 0.2563(3) 0.6720(2) 1.04571(10) 0.0394(6) Uani 1 1 d . . . . .
H10 H 0.248786 0.630044 1.084180 0.047 Uiso 1 1 calc R U . . .
C11 C 0.2789(3) 0.61948(19) 0.98752(10) 0.0358(6) Uani 1 1 d . . . . .
C12 C 0.2818(3) 0.6864(2) 0.93124(10) 0.0376(6) Uani 1 1 d D U . . .
C13 C 0.2614(3) 0.79805(19) 0.93448(10) 0.0371(6) Uani 1 1 d . . . . .
H13 H 0.257860 0.841104 0.896289 0.045 Uiso 1 1 calc R U . . .
C14 C 0.2936(3) 0.44399(19) 1.04845(9) 0.0378(6) Uani 1 1 d . . . . .
H14A H 0.351738 0.477180 1.078448 0.045 Uiso 1 1 calc R U . . .
H14B H 0.348530 0.368852 1.042807 0.045 Uiso 1 1 calc R U . . .
C15 C 0.1195(3) 0.4435(2) 1.07630(10) 0.0452(6) Uani 1 1 d . . . . .
H15A H 0.066147 0.401818 1.049649 0.068 Uiso 1 1 calc R U . . .
H15B H 0.061711 0.517636 1.077821 0.068 Uiso 1 1 calc R U . . .
H15C H 0.119251 0.410605 1.119275 0.068 Uiso 1 1 calc R U . . .
C16 C 0.2857(3) 0.44849(19) 0.93127(9) 0.0349(6) Uani 1 1 d . . . . .
C17 C 0.2908(3) 0.49875(19) 0.86942(10) 0.0366(6) Uani 1 1 d D U . . .
C18 C 0.2811(3) 0.4405(2) 0.81653(10) 0.0373(6) Uani 1 1 d . . . . .
H18 H 0.282488 0.476430 0.775957 0.045 Uiso 1 1 calc R U . . .
C19 C 0.2693(3) 0.3301(2) 0.82117(10) 0.0365(6) Uani 1 1 d . . . . .
C20 C 0.2662(3) 0.33913(19) 0.93575(10) 0.0376(6) Uani 1 1 d . . . . .
H20 H 0.257206 0.304110 0.976451 0.045 Uiso 1 1 calc R U . . .
C21 C 0.2599(3) 0.2808(2) 0.88229(10) 0.0378(6) Uani 1 1 d . . . . .
H21 H 0.249098 0.206831 0.887216 0.045 Uiso 1 1 calc R U . . .
C22 C 0.2818(3) 0.2683(2) 0.76178(10) 0.0390(6) Uani 1 1 d . . . . .
C23 C 0.2296(3) 0.1595(2) 0.76478(10) 0.0357(6) Uani 1 1 d . . . . .
C24 C 0.0889(3) 0.1385(2) 0.80014(10) 0.0395(6) Uani 1 1 d . . . . .
H24 H 0.024897 0.193741 0.824421 0.047 Uiso 1 1 calc R U . . .
C25 C 0.0408(3) 0.0379(2) 0.80048(11) 0.0478(7) Uani 1 1 d . . . . .
H25 H -0.056238 0.024335 0.823776 0.057 Uiso 1 1 calc R U . . .
C26 C 0.1387(4) -0.0415(2) 0.76583(12) 0.0517(7) Uani 1 1 d . . . . .
C27 C 0.2803(4) -0.0252(2) 0.73093(12) 0.0567(8) Uani 1 1 d . . . . .
H27 H 0.346082 -0.082198 0.708535 0.068 Uiso 1 1 calc R U . . .
C28 C 0.3243(3) 0.0767(2) 0.72936(11) 0.0479(7) Uani 1 1 d . . . . .
H28 H 0.418827 0.090483 0.704257 0.057 Uiso 1 1 calc R U . . .
S2 S 0.17049(10) 0.15546(5) 0.36482(3) 0.0419(2) Uani 0.9510(18) 1 d D U P B 1
F3 F 0.4454(2) 0.67317(13) 0.69999(7) 0.0669(5) Uani 1 1 d . . . . .
F4 F 0.0753(2) -0.62906(13) 0.25958(7) 0.0707(5) Uani 1 1 d . . . . .
O3 O 0.1669(2) 0.53407(13) 0.45735(7) 0.0480(5) Uani 1 1 d . . . . .
O4 O 0.3267(2) -0.18336(14) 0.21582(7) 0.0518(5) Uani 1 1 d . . . . .
N2 N 0.1988(2) 0.02023(15) 0.49411(8) 0.0358(5) Uani 1 1 d . . . . .
C29 C 0.3925(3) 0.6225(2) 0.65261(11) 0.0439(6) Uani 1 1 d . . . . .
C30 C 0.4829(3) 0.52727(19) 0.63116(10) 0.0410(6) Uani 1 1 d . . . . .
H30 H 0.580018 0.496830 0.648926 0.049 Uiso 1 1 calc R U . . .
C31 C 0.4269(3) 0.47734(19) 0.58262(10) 0.0370(6) Uani 1 1 d . . . . .
H31 H 0.485038 0.410777 0.567998 0.044 Uiso 1 1 calc R U . . .
C32 C 0.2862(3) 0.52388(19) 0.55511(10) 0.0344(6) Uani 1 1 d . . . . .
C33 C 0.2003(3) 0.62115(19) 0.57785(11) 0.0426(6) Uani 1 1 d . . . . .
H33 H 0.106199 0.654204 0.558815 0.051 Uiso 1 1 calc R U . . .
C34 C 0.2504(3) 0.6702(2) 0.62783(12) 0.0477(7) Uani 1 1 d . . . . .
H34 H 0.189211 0.734334 0.644511 0.057 Uiso 1 1 calc R U . . .
C35 C 0.2260(3) 0.4748(2) 0.50027(10) 0.0373(6) Uani 1 1 d . . . . .
C36 C 0.2356(3) 0.35475(19) 0.49918(10) 0.0342(6) Uani 1 1 d . . . . .
C37 C 0.2473(3) 0.28693(19) 0.55365(10) 0.0369(6) Uani 1 1 d . . . . .
H37 H 0.261388 0.315923 0.592710 0.044 Uiso 1 1 calc R U . . .
C38 C 0.2386(3) 0.17741(19) 0.55162(10) 0.0371(6) Uani 1 1 d . . . . .
H38 H 0.248362 0.133339 0.589288 0.045 Uiso 1 1 calc R U . . .
C39 C 0.2154(3) 0.13037(18) 0.49469(10) 0.0329(5) Uani 1 1 d . . . . .
C40 C 0.2087(3) 0.19930(19) 0.43901(10) 0.0354(6) Uani 1 1 d D U . . .
C41 C 0.2207(3) 0.30775(19) 0.44188(10) 0.0359(6) Uani 1 1 d . . . . .
H41 H 0.218770 0.351457 0.403924 0.043 Uiso 1 1 calc R U . . .
C42 C 0.3828(3) -0.0859(2) 0.56819(10) 0.0447(6) Uani 1 1 d . . . . .
H42A H 0.438243 -0.126913 0.532244 0.067 Uiso 1 1 calc R U . . .
H42B H 0.384786 -0.132689 0.606697 0.067 Uiso 1 1 calc R U . . .
H42C H 0.437333 -0.024777 0.573976 0.067 Uiso 1 1 calc R U . . .
C43 C 0.2074(3) -0.04426(19) 0.55516(10) 0.0388(6) Uani 1 1 d . . . . .
H43A H 0.149464 -0.106094 0.553481 0.047 Uiso 1 1 calc R U . . .
H43B H 0.153397 0.001031 0.590234 0.047 Uiso 1 1 calc R U . . .
C44 C 0.2182(3) -0.03895(19) 0.43761(10) 0.0340(5) Uani 1 1 d . . . . .
C45 C 0.2138(3) 0.01321(19) 0.37637(10) 0.0357(6) Uani 1 1 d D U . . .
C46 C 0.2340(3) -0.0475(2) 0.32205(10) 0.0376(6) Uani 1 1 d . . . . .
H46 H 0.239398 -0.011402 0.281568 0.045 Uiso 1 1 calc R U . . .
C47 C 0.2467(3) -0.1608(2) 0.32565(10) 0.0364(6) Uani 1 1 d . . . . .
C48 C 0.2476(3) -0.2117(2) 0.38616(10) 0.0397(6) Uani 1 1 d . . . . .
H48 H 0.255055 -0.287808 0.390138 0.048 Uiso 1 1 calc R U . . .
C49 C 0.2377(3) -0.15293(19) 0.44057(10) 0.0395(6) Uani 1 1 d . . . . .
H49 H 0.244165 -0.190251 0.480612 0.047 Uiso 1 1 calc R U . . .
C50 C 0.2675(3) -0.2218(2) 0.26574(10) 0.0377(6) Uani 1 1 d . . . . .
C51 C 0.2159(3) -0.3305(2) 0.26704(10) 0.0357(6) Uani 1 1 d . . . . .
C52 C 0.0809(3) -0.3562(2) 0.30527(10) 0.0384(6) Uani 1 1 d . . . . .
H52 H 0.022023 -0.304648 0.333415 0.046 Uiso 1 1 calc R U . . .
C53 C 0.0319(3) -0.4560(2) 0.30258(11) 0.0444(6) Uani 1 1 d . . . . .
H53 H -0.061363 -0.472306 0.327532 0.053 Uiso 1 1 calc R U . . .
C54 C 0.1227(3) -0.5308(2) 0.26264(11) 0.0455(7) Uani 1 1 d . . . . .
C55 C 0.2581(3) -0.5097(2) 0.22484(11) 0.0484(7) Uani 1 1 d . . . . .
H55 H 0.319485 -0.563161 0.198508 0.058 Uiso 1 1 calc R U . . .
C56 C 0.3020(3) -0.4082(2) 0.22639(10) 0.0414(6) Uani 1 1 d . . . . .
H56 H 0.391892 -0.391389 0.199446 0.050 Uiso 1 1 calc R U . . .
S3 S 0.1895(18) 0.6459(8) 0.8600(5) 0.050(3) Uani 0.0533(18) 1 d D U P A 2
S4 S 0.3087(19) 0.1349(9) 0.3588(5) 0.049(3) Uani 0.0490(18) 1 d D U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C12 1.756(2) . ?
S1 C17 1.763(2) . ?
F1 C1 1.357(3) . ?
F2 C26 1.358(3) . ?
O1 C7 1.221(3) . ?
O2 C22 1.222(2) . ?
N1 C11 1.408(3) . ?
N1 C14 1.481(3) . ?
N1 C16 1.408(3) . ?
C1 C2 1.368(4) . ?
C1 C6 1.368(4) . ?
C2 H2 0.9400 . ?
C2 C3 1.380(3) . ?
C3 H3 0.9400 . ?
C3 C4 1.386(3) . ?
C4 C5 1.386(3) . ?
C4 C7 1.489(3) . ?
C5 H5 0.9400 . ?
C5 C6 1.379(3) . ?
C6 H6 0.9400 . ?
C7 C8 1.490(3) . ?
C8 C9 1.388(3) . ?
C8 C13 1.395(3) . ?
C9 H9 0.9400 . ?
C9 C10 1.379(3) . ?
C10 H10 0.9400 . ?
C10 C11 1.400(3) . ?
C11 C12 1.409(3) . ?
C12 C13 1.378(3) . ?
C12 S3 1.879(10) . ?
C13 H13 0.9400 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 C15 1.514(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 C17 1.410(3) . ?
C16 C20 1.397(3) . ?
C17 C18 1.376(3) . ?
C17 S3 1.897(11) . ?
C18 H18 0.9400 . ?
C18 C19 1.394(3) . ?
C19 C21 1.393(3) . ?
C19 C22 1.488(3) . ?
C20 H20 0.9400 . ?
C20 C21 1.381(3) . ?
C21 H21 0.9400 . ?
C22 C23 1.489(3) . ?
C23 C24 1.382(3) . ?
C23 C28 1.394(3) . ?
C24 H24 0.9400 . ?
C24 C25 1.378(3) . ?
C25 H25 0.9400 . ?
C25 C26 1.368(4) . ?
C26 C27 1.367(4) . ?
C27 H27 0.9400 . ?
C27 C28 1.378(3) . ?
C28 H28 0.9400 . ?
S2 C40 1.755(2) . ?
S2 C45 1.758(2) . ?
F3 C29 1.355(3) . ?
F4 C54 1.355(3) . ?
O3 C35 1.223(3) . ?
O4 C50 1.222(2) . ?
N2 C39 1.404(3) . ?
N2 C43 1.476(3) . ?
N2 C44 1.413(3) . ?
C29 C30 1.370(3) . ?
C29 C34 1.373(3) . ?
C30 H30 0.9400 . ?
C30 C31 1.381(3) . ?
C31 H31 0.9400 . ?
C31 C32 1.386(3) . ?
C32 C33 1.386(3) . ?
C32 C35 1.500(3) . ?
C33 H33 0.9400 . ?
C33 C34 1.376(3) . ?
C34 H34 0.9400 . ?
C35 C36 1.486(3) . ?
C36 C37 1.386(3) . ?
C36 C41 1.393(3) . ?
C37 H37 0.9400 . ?
C37 C38 1.383(3) . ?
C38 H38 0.9400 . ?
C38 C39 1.404(3) . ?
C39 C40 1.412(3) . ?
C40 C41 1.377(3) . ?
C40 S4 1.957(11) . ?
C41 H41 0.9400 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C42 C43 1.517(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C44 C45 1.409(3) . ?
C44 C49 1.402(3) . ?
C45 C46 1.385(3) . ?
C45 S4 1.829(11) . ?
C46 H46 0.9400 . ?
C46 C47 1.397(3) . ?
C47 C48 1.389(3) . ?
C47 C50 1.487(3) . ?
C48 H48 0.9400 . ?
C48 C49 1.380(3) . ?
C49 H49 0.9400 . ?
C50 C51 1.488(3) . ?
C51 C52 1.390(3) . ?
C51 C56 1.387(3) . ?
C52 H52 0.9400 . ?
C52 C53 1.379(3) . ?
C53 H53 0.9400 . ?
C53 C54 1.369(3) . ?
C54 C55 1.370(3) . ?
C55 H55 0.9400 . ?
C55 C56 1.378(3) . ?
C56 H56 0.9400 . ?

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
C12 S1 C17 101.51(11) . . ?
C11 N1 C14 116.97(17) . . ?
C16 N1 C11 123.77(18) . . ?
C16 N1 C14 117.14(19) . . ?
F1 C1 C2 118.3(3) . . ?
F1 C1 C6 118.4(3) . . ?
C6 C1 C2 123.3(2) . . ?
C1 C2 H2 121.0 . . ?
C1 C2 C3 118.1(3) . . ?
C3 C2 H2 121.0 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.7(3) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C7 119.1(2) . . ?
C5 C4 C3 119.0(2) . . ?
C5 C4 C7 121.9(2) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.1(2) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 117.8(3) . . ?
C1 C6 H6 121.1 . . ?
C5 C6 H6 121.1 . . ?
O1 C7 C4 120.4(2) . . ?
O1 C7 C8 120.4(2) . . ?
C4 C7 C8 119.2(2) . . ?
C9 C8 C7 122.5(2) . . ?
C9 C8 C13 117.5(2) . . ?
C13 C8 C7 119.9(2) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(2) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 119.0 . . ?
C9 C10 C11 122.0(2) . . ?
C11 C10 H10 119.0 . . ?
N1 C11 C12 122.2(2) . . ?
C10 C11 N1 121.07(19) . . ?
C10 C11 C12 116.7(2) . . ?
C11 C12 S1 122.49(19) . . ?
C11 C12 S3 118.7(4) . . ?
C13 C12 S1 116.63(16) . . ?
C13 C12 C11 120.7(2) . . ?
C13 C12 S3 111.2(4) . . ?
C8 C13 H13 119.0 . . ?
C12 C13 C8 121.9(2) . . ?
C12 C13 H13 119.0 . . ?
N1 C14 H14A 109.3 . . ?
N1 C14 H14B 109.3 . . ?
N1 C14 C15 111.52(18) . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 C17 121.9(2) . . ?
C20 C16 N1 121.36(18) . . ?
C20 C16 C17 116.8(2) . . ?
C16 C17 S1 122.58(17) . . ?
C16 C17 S3 118.2(4) . . ?
C18 C17 S1 116.49(16) . . ?
C18 C17 C16 120.7(2) . . ?
C18 C17 S3 112.0(3) . . ?
C17 C18 H18 118.9 . . ?
C17 C18 C19 122.1(2) . . ?
C19 C18 H18 118.9 . . ?
C18 C19 C22 119.52(19) . . ?
C21 C19 C18 117.4(2) . . ?
C21 C19 C22 122.9(2) . . ?
C16 C20 H20 118.9 . . ?
C21 C20 C16 122.1(2) . . ?
C21 C20 H20 118.9 . . ?
C19 C21 H21 119.6 . . ?
C20 C21 C19 120.8(2) . . ?
C20 C21 H21 119.6 . . ?
O2 C22 C19 120.0(2) . . ?
O2 C22 C23 120.2(2) . . ?
C19 C22 C23 119.74(19) . . ?
C24 C23 C22 122.5(2) . . ?
C24 C23 C28 118.9(2) . . ?
C28 C23 C22 118.6(2) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.3(2) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 H25 121.1 . . ?
C26 C25 C24 117.9(3) . . ?
C26 C25 H25 121.1 . . ?
F2 C26 C25 118.5(3) . . ?
F2 C26 C27 118.4(3) . . ?
C27 C26 C25 123.1(3) . . ?
C26 C27 H27 120.8 . . ?
C26 C27 C28 118.4(3) . . ?
C28 C27 H27 120.8 . . ?
C23 C28 H28 119.8 . . ?
C27 C28 C23 120.4(3) . . ?
C27 C28 H28 119.8 . . ?
C40 S2 C45 101.60(11) . . ?
C39 N2 C43 117.77(17) . . ?
C39 N2 C44 123.41(17) . . ?
C44 N2 C43 116.59(19) . . ?
F3 C29 C30 119.0(2) . . ?
F3 C29 C34 118.0(2) . . ?
C30 C29 C34 123.0(2) . . ?
C29 C30 H30 121.0 . . ?
C29 C30 C31 117.9(2) . . ?
C31 C30 H30 121.0 . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 121.0(2) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 C35 122.5(2) . . ?
C33 C32 C31 118.8(2) . . ?
C33 C32 C35 118.6(2) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121.1(2) . . ?
C34 C33 H33 119.4 . . ?
C29 C34 C33 118.0(2) . . ?
C29 C34 H34 121.0 . . ?
C33 C34 H34 121.0 . . ?
O3 C35 C32 119.6(2) . . ?
O3 C35 C36 120.6(2) . . ?
C36 C35 C32 119.8(2) . . ?
C37 C36 C35 123.1(2) . . ?
C37 C36 C41 117.5(2) . . ?
C41 C36 C35 119.18(19) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 C36 121.2(2) . . ?
C38 C37 H37 119.4 . . ?
C37 C38 H38 119.2 . . ?
C37 C38 C39 121.6(2) . . ?
C39 C38 H38 119.2 . . ?
N2 C39 C38 120.92(19) . . ?
N2 C39 C40 122.33(19) . . ?
C38 C39 C40 116.8(2) . . ?
C39 C40 S2 122.63(18) . . ?
C39 C40 S4 116.7(4) . . ?
C41 C40 S2 116.61(16) . . ?
C41 C40 C39 120.61(19) . . ?
C41 C40 S4 113.4(4) . . ?
C36 C41 H41 118.9 . . ?
C40 C41 C36 122.1(2) . . ?
C40 C41 H41 118.9 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
N2 C43 C42 111.18(18) . . ?
N2 C43 H43A 109.4 . . ?
N2 C43 H43B 109.4 . . ?
C42 C43 H43A 109.4 . . ?
C42 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
C45 C44 N2 122.0(2) . . ?
C49 C44 N2 120.85(19) . . ?
C49 C44 C45 117.1(2) . . ?
C44 C45 S2 122.73(18) . . ?
C44 C45 S4 119.9(4) . . ?
C46 C45 S2 116.77(16) . . ?
C46 C45 C44 120.4(2) . . ?
C46 C45 S4 109.1(4) . . ?
C45 C46 H46 119.0 . . ?
C45 C46 C47 121.9(2) . . ?
C47 C46 H46 119.0 . . ?
C46 C47 C50 119.63(19) . . ?
C48 C47 C46 117.4(2) . . ?
C48 C47 C50 122.9(2) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 C47 121.4(2) . . ?
C49 C48 H48 119.3 . . ?
C44 C49 H49 119.2 . . ?
C48 C49 C44 121.6(2) . . ?
C48 C49 H49 119.2 . . ?
O4 C50 C47 120.5(2) . . ?
O4 C50 C51 120.1(2) . . ?
C47 C50 C51 119.37(19) . . ?
C52 C51 C50 122.9(2) . . ?
C56 C51 C50 118.6(2) . . ?
C56 C51 C52 118.5(2) . . ?
C51 C52 H52 119.5 . . ?
C53 C52 C51 121.1(2) . . ?
C53 C52 H52 119.5 . . ?
C52 C53 H53 120.9 . . ?
C54 C53 C52 118.3(2) . . ?
C54 C53 H53 120.9 . . ?
F4 C54 C53 118.7(2) . . ?
F4 C54 C55 118.7(2) . . ?
C53 C54 C55 122.7(2) . . ?
C54 C55 H55 120.8 . . ?
C54 C55 C56 118.3(2) . . ?
C56 C55 H55 120.8 . . ?
C51 C56 H56 119.4 . . ?
C55 C56 C51 121.1(2) . . ?
C55 C56 H56 119.4 . . ?
C12 S3 C17 92.4(5) . . ?
C45 S4 C40 91.9(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C12 C13 C8 -171.35(18) . . . . ?
S1 C17 C18 C19 173.12(18) . . . . ?
F1 C1 C2 C3 178.1(2) . . . . ?
F1 C1 C6 C5 179.5(2) . . . . ?
F2 C26 C27 C28 177.9(2) . . . . ?
O1 C7 C8 C9 -152.6(2) . . . . ?
O1 C7 C8 C13 24.3(3) . . . . ?
O2 C22 C23 C24 -140.2(2) . . . . ?
O2 C22 C23 C28 38.3(3) . . . . ?
N1 C11 C12 S1 -5.1(3) . . . . ?
N1 C11 C12 C13 -179.5(2) . . . . ?
N1 C11 C12 S3 37.1(6) . . . . ?
N1 C16 C17 S1 3.9(3) . . . . ?
N1 C16 C17 C18 178.0(2) . . . . ?
N1 C16 C17 S3 -37.8(6) . . . . ?
N1 C16 C20 C21 -176.6(2) . . . . ?
C1 C2 C3 C4 2.7(4) . . . . ?
C2 C1 C6 C5 -0.8(4) . . . . ?
C2 C3 C4 C5 -1.5(4) . . . . ?
C2 C3 C4 C7 179.4(2) . . . . ?
C3 C4 C5 C6 -0.9(3) . . . . ?
C3 C4 C7 O1 36.5(3) . . . . ?
C3 C4 C7 C8 -143.1(2) . . . . ?
C4 C5 C6 C1 2.0(4) . . . . ?
C4 C7 C8 C9 27.0(3) . . . . ?
C4 C7 C8 C13 -156.2(2) . . . . ?
C5 C4 C7 O1 -142.7(2) . . . . ?
C5 C4 C7 C8 37.8(3) . . . . ?
C6 C1 C2 C3 -1.6(4) . . . . ?
C7 C4 C5 C6 178.2(2) . . . . ?
C7 C8 C9 C10 176.1(2) . . . . ?
C7 C8 C13 C12 -179.7(2) . . . . ?
C8 C9 C10 C11 3.6(4) . . . . ?
C9 C8 C13 C12 -2.7(3) . . . . ?
C9 C10 C11 N1 176.1(2) . . . . ?
C9 C10 C11 C12 -2.9(4) . . . . ?
C10 C11 C12 S1 173.85(17) . . . . ?
C10 C11 C12 C13 -0.6(3) . . . . ?
C10 C11 C12 S3 -144.0(5) . . . . ?
C11 N1 C14 C15 79.8(2) . . . . ?
C11 N1 C16 C17 17.2(3) . . . . ?
C11 N1 C16 C20 -163.2(2) . . . . ?
C11 C12 C13 C8 3.4(4) . . . . ?
C11 C12 S3 C17 -45.0(7) . . . . ?
C12 S1 C17 C16 -19.5(2) . . . . ?
C12 S1 C17 C18 166.22(18) . . . . ?
C13 C8 C9 C10 -0.8(3) . . . . ?
C13 C12 S3 C17 168.4(3) . . . . ?
C14 N1 C11 C10 1.6(3) . . . . ?
C14 N1 C11 C12 -179.5(2) . . . . ?
C14 N1 C16 C17 -179.9(2) . . . . ?
C14 N1 C16 C20 -0.3(3) . . . . ?
C16 N1 C11 C10 164.5(2) . . . . ?
C16 N1 C11 C12 -16.6(3) . . . . ?
C16 N1 C14 C15 -84.3(2) . . . . ?
C16 C17 C18 C19 -1.3(4) . . . . ?
C16 C17 S3 C12 45.4(7) . . . . ?
C16 C20 C21 C19 -1.4(4) . . . . ?
C17 S1 C12 C11 20.0(2) . . . . ?
C17 S1 C12 C13 -165.31(18) . . . . ?
C17 C16 C20 C21 3.0(3) . . . . ?
C17 C18 C19 C21 2.9(3) . . . . ?
C17 C18 C19 C22 -171.8(2) . . . . ?
C18 C17 S3 C12 -167.4(3) . . . . ?
C18 C19 C21 C20 -1.6(3) . . . . ?
C18 C19 C22 O2 17.8(3) . . . . ?
C18 C19 C22 C23 -165.0(2) . . . . ?
C19 C22 C23 C24 42.6(3) . . . . ?
C19 C22 C23 C28 -138.9(2) . . . . ?
C20 C16 C17 S1 -175.71(18) . . . . ?
C20 C16 C17 C18 -1.6(3) . . . . ?
C20 C16 C17 S3 142.6(5) . . . . ?
C21 C19 C22 O2 -156.6(2) . . . . ?
C21 C19 C22 C23 20.6(3) . . . . ?
C22 C19 C21 C20 172.9(2) . . . . ?
C22 C23 C24 C25 177.9(2) . . . . ?
C22 C23 C28 C27 179.9(2) . . . . ?
C23 C24 C25 C26 1.5(3) . . . . ?
C24 C23 C28 C27 -1.6(3) . . . . ?
C24 C25 C26 F2 -179.9(2) . . . . ?
C24 C25 C26 C27 -0.4(4) . . . . ?
C25 C26 C27 C28 -1.6(4) . . . . ?
C26 C27 C28 C23 2.6(4) . . . . ?
C28 C23 C24 C25 -0.5(3) . . . . ?
S2 C40 C41 C36 173.93(17) . . . . ?
S2 C45 C46 C47 -171.11(18) . . . . ?
F3 C29 C30 C31 -179.71(19) . . . . ?
F3 C29 C34 C33 177.3(2) . . . . ?
F4 C54 C55 C56 177.6(2) . . . . ?
O3 C35 C36 C37 -157.3(2) . . . . ?
O3 C35 C36 C41 17.9(3) . . . . ?
O4 C50 C51 C52 -145.0(2) . . . . ?
O4 C50 C51 C56 32.3(3) . . . . ?
N2 C39 C40 S2 2.7(3) . . . . ?
N2 C39 C40 C41 178.1(2) . . . . ?
N2 C39 C40 S4 -37.4(5) . . . . ?
N2 C44 C45 S2 -4.4(3) . . . . ?
N2 C44 C45 C46 179.7(2) . . . . ?
N2 C44 C45 S4 38.9(6) . . . . ?
N2 C44 C49 C48 176.3(2) . . . . ?
C29 C30 C31 C32 1.9(3) . . . . ?
C30 C29 C34 C33 -2.1(4) . . . . ?
C30 C31 C32 C33 -1.0(3) . . . . ?
C30 C31 C32 C35 177.1(2) . . . . ?
C31 C32 C33 C34 -1.5(3) . . . . ?
C31 C32 C35 O3 -141.1(2) . . . . ?
C31 C32 C35 C36 40.1(3) . . . . ?
C32 C33 C34 C29 3.0(4) . . . . ?
C32 C35 C36 C37 21.5(3) . . . . ?
C32 C35 C36 C41 -163.3(2) . . . . ?
C33 C32 C35 O3 37.0(3) . . . . ?
C33 C32 C35 C36 -141.8(2) . . . . ?
C34 C29 C30 C31 -0.4(4) . . . . ?
C35 C32 C33 C34 -179.7(2) . . . . ?
C35 C36 C37 C38 173.0(2) . . . . ?
C35 C36 C41 C40 -172.0(2) . . . . ?
C36 C37 C38 C39 -0.9(4) . . . . ?
C37 C36 C41 C40 3.5(3) . . . . ?
C37 C38 C39 N2 -176.8(2) . . . . ?
C37 C38 C39 C40 2.7(3) . . . . ?
C38 C39 C40 S2 -176.79(17) . . . . ?
C38 C39 C40 C41 -1.5(3) . . . . ?
C38 C39 C40 S4 143.1(5) . . . . ?
C39 N2 C43 C42 -83.4(3) . . . . ?
C39 N2 C44 C45 -16.8(3) . . . . ?
C39 N2 C44 C49 165.2(2) . . . . ?
C39 C40 C41 C36 -1.7(4) . . . . ?
C40 S2 C45 C44 19.1(2) . . . . ?
C40 S2 C45 C46 -164.91(18) . . . . ?
C41 C36 C37 C38 -2.3(3) . . . . ?
C43 N2 C39 C38 -0.3(3) . . . . ?
C43 N2 C39 C40 -179.8(2) . . . . ?
C43 N2 C44 C45 -179.5(2) . . . . ?
C43 N2 C44 C49 2.5(3) . . . . ?
C44 N2 C39 C38 -162.7(2) . . . . ?
C44 N2 C39 C40 17.7(3) . . . . ?
C44 N2 C43 C42 80.2(2) . . . . ?
C44 C45 C46 C47 5.0(3) . . . . ?
C44 C45 S4 C40 -46.3(7) . . . . ?
C45 S2 C40 C39 -18.3(2) . . . . ?
C45 S2 C40 C41 166.24(18) . . . . ?
C45 C44 C49 C48 -1.8(3) . . . . ?
C45 C46 C47 C48 -3.6(3) . . . . ?
C45 C46 C47 C50 179.7(2) . . . . ?
C46 C45 S4 C40 169.0(3) . . . . ?
C46 C47 C48 C49 -0.5(3) . . . . ?
C46 C47 C50 O4 24.5(3) . . . . ?
C46 C47 C50 C51 -155.6(2) . . . . ?
C47 C48 C49 C44 3.2(4) . . . . ?
C47 C50 C51 C52 35.2(3) . . . . ?
C47 C50 C51 C56 -147.6(2) . . . . ?
C48 C47 C50 O4 -152.0(2) . . . . ?
C48 C47 C50 C51 27.9(3) . . . . ?
C49 C44 C45 S2 173.66(17) . . . . ?
C49 C44 C45 C46 -2.2(3) . . . . ?
C49 C44 C45 S4 -143.0(6) . . . . ?
C50 C47 C48 C49 176.1(2) . . . . ?
C50 C51 C52 C53 176.5(2) . . . . ?
C50 C51 C56 C55 -179.0(2) . . . . ?
C51 C52 C53 C54 2.0(3) . . . . ?
C52 C51 C56 C55 -1.6(3) . . . . ?
C52 C53 C54 F4 -179.8(2) . . . . ?
C52 C53 C54 C55 -0.9(4) . . . . ?
C53 C54 C55 C56 -1.3(4) . . . . ?
C54 C55 C56 C51 2.6(3) . . . . ?
C56 C51 C52 C53 -0.7(3) . . . . ?
S3 C12 C13 C8 149.3(5) . . . . ?
S3 C17 C18 C19 -147.6(5) . . . . ?
S4 C40 C41 C36 -147.3(5) . . . . ?
S4 C45 C46 C47 149.6(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2212022428
_database_code_depnum_ccdc_archive 'CCDC 2391558'
loop_
_audit_author_name
_audit_author_address
'Yun Yu'
;Jianghan University
China
;
_audit_update_record             
;
2024-10-17 deposited with the CCDC.	2025-05-29 downloaded from the CCDC.
;
_audit_creation_date             2022-12-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5935)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H21 N O2 S'
_chemical_formula_sum            'C28 H21 N O2 S'
_chemical_formula_weight         435.52
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C28H21NO2S
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      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                   7.28770(4)
_cell_length_b                   31.40320(13)
_cell_length_c                   9.40770(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2153.019(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19621
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      76.9760
_cell_measurement_theta_min      4.8880
_shelx_estimated_absorpt_T_max   0.791
_shelx_estimated_absorpt_T_min   0.538
_exptl_absorpt_coefficient_mu    1.539
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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    1.344
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            23219
_diffrn_reflns_point_group_measured_fraction_full 0.928
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.197
_diffrn_reflns_theta_min         4.907
_diffrn_ambient_temperature      113.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00  18.00   0.50    0.50    --    5.00 -17.00  40.00  204
  2  ω     -9.00  94.00   0.50    0.50    --    5.00  17.00-149.00  206
  3  ω    -59.00  44.00   0.50    0.50    --  -45.00  17.00-149.00  206
  4  ω   -134.00 -32.00   0.50    0.50    --  -45.00 -17.00  40.00  204
  5  ω   -199.00 -97.00   0.50    0.50    -- -110.00 -17.00  40.00  204
  6  ω   -124.00 -21.00   0.50    0.50    -- -110.00  17.00-149.00  206
  7  ω   -134.00 -32.00   0.50    0.50    --  -45.00 -59.00-102.52  204
  8  ω    -59.00  44.00   0.50    0.50    --  -45.00  56.00 -76.60  206
  9  ω   -124.00 -21.00   0.50    0.50    -- -110.00  38.00-180.00  206
 10  ω   -199.00 -97.00   0.50    0.50    -- -110.00 -72.00   0.00  204
 11  ω   -199.00 -97.00   0.50    0.50    -- -110.00 -37.00-167.99  204
 12  ω   -124.00 -21.00   0.50    0.50    -- -110.00  72.00  30.00  206
 13  ω   -124.00 -21.00   0.50    0.50    -- -110.00  57.00 -30.00  206
 14  ω   -124.00 -21.00   0.50    0.50    -- -110.00  72.00   0.00  206
 15  ω   -124.00 -21.00   0.50    0.50    -- -110.00  57.00  30.00  206
 16  ω   -124.00 -21.00   0.50    0.50    -- -110.00  38.00   0.00  206
 17  ω   -199.00 -97.00   0.50    0.50    -- -110.00 -19.00 -90.00  204
 18  ω   -199.00-107.00   0.50    0.50    -- -110.00 -46.00-123.15  184
 19  ω   -132.00 -98.00   0.50    0.50    -- -110.00 -19.00  90.00   68
 20  ω   -124.00 -21.00   0.50    0.50    -- -110.00  72.00 -30.00  206
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0281621000
_diffrn_orient_matrix_UB_12      -0.0766753000
_diffrn_orient_matrix_UB_13      0.0428543000
_diffrn_orient_matrix_UB_21      0.0380977000
_diffrn_orient_matrix_UB_22      0.1400490000
_diffrn_orient_matrix_UB_23      0.0238363000
_diffrn_orient_matrix_UB_31      -0.2059926000
_diffrn_orient_matrix_UB_32      0.0364281000
_diffrn_orient_matrix_UB_33      -0.0014543000
_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         0.722
_reflns_Friedel_fraction_full    0.852
_reflns_Friedel_fraction_max     0.805
_reflns_number_gt                4060
_reflns_number_total             4095
_reflns_odcompleteness_completeness 98.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 
;
 Flack x determined using 1677 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(6)
_refine_ls_extinction_coef       0.0029(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4095
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0264
_refine_ls_restrained_S_all      1.030
_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)+(0.0446P)²+0.3475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0703
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
 C16(H16), C17(H17), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26)
2.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C)
;
_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 0.12813(6) 0.34585(2) 0.42927(5) 0.01935(13) Uani 1 1 d . . . . .
O1 O 0.5556(2) 0.47568(4) 0.56834(16) 0.0272(3) Uani 1 1 d . . . . .
O2 O -0.0399(2) 0.21560(4) 0.09441(15) 0.0281(3) Uani 1 1 d . . . . .
N1 N 0.2052(2) 0.29400(5) 0.68533(16) 0.0183(3) Uani 1 1 d . . . . .
C1 C 0.2967(2) 0.35781(5) 0.55802(19) 0.0162(3) Uani 1 1 d . . . . .
C2 C 0.3113(2) 0.33130(5) 0.67788(19) 0.0158(3) Uani 1 1 d . . . . .
C3 C 0.4331(3) 0.34262(5) 0.7858(2) 0.0172(4) Uani 1 1 d . . . . .
H3 H 0.443962 0.325229 0.867994 0.021 Uiso 1 1 calc R U . . .
C4 C 0.5388(3) 0.37937(5) 0.77339(18) 0.0168(4) Uani 1 1 d . . . . .
H4 H 0.623073 0.386618 0.846564 0.020 Uiso 1 1 calc R U . . .
C5 C 0.5223(3) 0.40565(5) 0.65444(19) 0.0174(4) Uani 1 1 d . . . . .
C6 C 0.4005(3) 0.39441(5) 0.5460(2) 0.0171(3) Uani 1 1 d . . . . .
H6 H 0.389126 0.411926 0.464143 0.021 Uiso 1 1 calc R U . . .
C7 C 0.6160(3) 0.44775(6) 0.6459(2) 0.0191(4) Uani 1 1 d . . . . .
C8 C 0.7802(3) 0.45636(6) 0.7365(2) 0.0202(4) Uani 1 1 d . . . . .
C9 C 0.9269(3) 0.42795(6) 0.7419(2) 0.0249(4) Uani 1 1 d . . . . .
H9 H 0.919860 0.401448 0.693496 0.030 Uiso 1 1 calc R U . . .
C10 C 1.0836(3) 0.43853(7) 0.8184(3) 0.0322(5) Uani 1 1 d . . . . .
H10 H 1.185122 0.419561 0.820029 0.039 Uiso 1 1 calc R U . . .
C11 C 1.0923(3) 0.47669(7) 0.8925(3) 0.0359(5) Uani 1 1 d . . . . .
H11 H 1.199564 0.483764 0.944791 0.043 Uiso 1 1 calc R U . . .
C12 C 0.9447(4) 0.50446(7) 0.8901(3) 0.0367(5) Uani 1 1 d . . . . .
H12 H 0.949861 0.530288 0.942573 0.044 Uiso 1 1 calc R U . . .
C13 C 0.7892(3) 0.49463(6) 0.8113(2) 0.0288(4) Uani 1 1 d . . . . .
H13 H 0.688999 0.513968 0.808296 0.035 Uiso 1 1 calc R U . . .
C14 C 0.1462(2) 0.28967(5) 0.4318(2) 0.0165(3) Uani 1 1 d . . . . .
C15 C 0.1820(3) 0.26939(6) 0.56205(19) 0.0161(3) Uani 1 1 d . . . . .
C16 C 0.1921(3) 0.22503(5) 0.56436(19) 0.0171(4) Uani 1 1 d . . . . .
H16 H 0.224214 0.210821 0.649970 0.021 Uiso 1 1 calc R U . . .
C17 C 0.1557(3) 0.20145(5) 0.4426(2) 0.0172(3) Uani 1 1 d . . . . .
H17 H 0.161082 0.171244 0.446276 0.021 Uiso 1 1 calc R U . . .
C18 C 0.1113(3) 0.22166(6) 0.3151(2) 0.0172(4) Uani 1 1 d . . . . .
C19 C 0.1109(3) 0.26631(6) 0.3104(2) 0.0172(4) Uani 1 1 d . . . . .
H19 H 0.086253 0.280543 0.223355 0.021 Uiso 1 1 calc R U . . .
C20 C 0.0485(3) 0.19792(5) 0.18764(19) 0.0192(4) Uani 1 1 d . . . . .
C21 C 0.0893(3) 0.15127(5) 0.17548(19) 0.0197(4) Uani 1 1 d . . . . .
C22 C 0.2658(3) 0.13583(6) 0.1947(2) 0.0265(4) Uani 1 1 d . . . . .
H22 H 0.361569 0.154835 0.220430 0.032 Uiso 1 1 calc R U . . .
C23 C 0.3040(4) 0.09268(6) 0.1765(3) 0.0344(5) Uani 1 1 d . . . . .
H23 H 0.425870 0.082428 0.186979 0.041 Uiso 1 1 calc R U . . .
C24 C 0.1627(4) 0.06479(7) 0.1429(2) 0.0357(5) Uani 1 1 d . . . . .
H24 H 0.187009 0.035219 0.132835 0.043 Uiso 1 1 calc R U . . .
C25 C -0.0136(4) 0.08015(7) 0.1241(2) 0.0305(5) Uani 1 1 d . . . . .
H25 H -0.109884 0.060984 0.100827 0.037 Uiso 1 1 calc R U . . .
C26 C -0.0514(3) 0.12315(6) 0.1390(2) 0.0236(4) Uani 1 1 d . . . . .
H26 H -0.172532 0.133462 0.124387 0.028 Uiso 1 1 calc R U . . .
C27 C 0.1522(3) 0.27679(6) 0.82481(19) 0.0190(4) Uani 1 1 d . . . . .
H27A H 0.263810 0.270321 0.880726 0.023 Uiso 1 1 calc R U . . .
H27B H 0.083230 0.249918 0.811421 0.023 Uiso 1 1 calc R U . . .
C28 C 0.0338(3) 0.30844(6) 0.9060(2) 0.0239(4) Uani 1 1 d . . . . .
H28A H -0.067977 0.317783 0.845494 0.036 Uiso 1 1 calc R U . . .
H28B H 0.108316 0.333125 0.933037 0.036 Uiso 1 1 calc R U . . .
H28C H -0.015037 0.294799 0.991676 0.036 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 C1 1.7656(18) . ?
S1 C14 1.7694(16) . ?
O1 C7 1.223(2) . ?
O2 C20 1.222(2) . ?
N1 C2 1.405(2) . ?
N1 C15 1.404(2) . ?
N1 C27 1.471(2) . ?
C1 C2 1.406(2) . ?
C1 C6 1.381(2) . ?
C2 C3 1.395(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.396(2) . ?
C5 C6 1.398(3) . ?
C5 C7 1.490(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.495(3) . ?
C8 C9 1.393(3) . ?
C8 C13 1.394(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.405(3) . ?
C14 C19 1.381(3) . ?
C15 C16 1.395(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.395(3) . ?
C18 C19 1.403(2) . ?
C18 C20 1.485(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.499(2) . ?
C21 C22 1.386(3) . ?
C21 C26 1.396(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.394(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(3) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.521(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

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
C1 S1 C14 98.69(8) . . ?
C2 N1 C27 119.71(14) . . ?
C15 N1 C2 118.94(14) . . ?
C15 N1 C27 120.20(14) . . ?
C2 C1 S1 118.50(13) . . ?
C6 C1 S1 120.14(14) . . ?
C6 C1 C2 121.15(16) . . ?
N1 C2 C1 119.47(16) . . ?
C3 C2 N1 121.76(16) . . ?
C3 C2 C1 118.76(15) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.16(16) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.63(16) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 119.39(16) . . ?
C4 C5 C7 121.90(17) . . ?
C6 C5 C7 118.40(16) . . ?
C1 C6 C5 119.90(17) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
O1 C7 C5 120.25(17) . . ?
O1 C7 C8 119.94(16) . . ?
C5 C7 C8 119.78(16) . . ?
C9 C8 C7 121.29(17) . . ?
C9 C8 C13 119.87(18) . . ?
C13 C8 C7 118.76(18) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.72(19) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.3(2) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(2) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.1(2) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 H13 120.0 . . ?
C12 C13 C8 119.9(2) . . ?
C12 C13 H13 120.0 . . ?
C15 C14 S1 118.50(14) . . ?
C19 C14 S1 120.30(15) . . ?
C19 C14 C15 120.99(15) . . ?
N1 C15 C14 119.56(15) . . ?
C16 C15 N1 122.03(16) . . ?
C16 C15 C14 118.40(16) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.62(16) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.69(15) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C19 118.85(16) . . ?
C17 C18 C20 122.52(16) . . ?
C19 C18 C20 118.40(16) . . ?
C14 C19 C18 120.26(17) . . ?
C14 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
O2 C20 C18 120.95(16) . . ?
O2 C20 C21 119.59(16) . . ?
C18 C20 C21 119.44(16) . . ?
C22 C21 C20 121.05(18) . . ?
C22 C21 C26 119.49(17) . . ?
C26 C21 C20 119.42(18) . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.6(2) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.5(2) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.85(19) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.8(2) . . ?
C26 C25 H25 119.6 . . ?
C21 C26 H26 120.2 . . ?
C25 C26 C21 119.7(2) . . ?
C25 C26 H26 120.2 . . ?
N1 C27 H27A 109.5 . . ?
N1 C27 H27B 109.5 . . ?
N1 C27 C28 110.90(15) . . ?
H27A C27 H27B 108.0 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C2 N1 6.2(2) . . . . ?
S1 C1 C2 C3 -174.51(14) . . . . ?
S1 C1 C6 C5 174.38(14) . . . . ?
S1 C14 C15 N1 -1.0(2) . . . . ?
S1 C14 C15 C16 178.59(14) . . . . ?
S1 C14 C19 C18 -175.05(14) . . . . ?
O1 C7 C8 C9 -132.3(2) . . . . ?
O1 C7 C8 C13 44.6(3) . . . . ?
O2 C20 C21 C22 130.8(2) . . . . ?
O2 C20 C21 C26 -46.7(3) . . . . ?
N1 C2 C3 C4 178.65(17) . . . . ?
N1 C15 C16 C17 175.40(18) . . . . ?
C1 S1 C14 C15 35.94(16) . . . . ?
C1 S1 C14 C19 -149.22(16) . . . . ?
C1 C2 C3 C4 -0.6(3) . . . . ?
C2 N1 C15 C14 -42.9(3) . . . . ?
C2 N1 C15 C16 137.55(18) . . . . ?
C2 N1 C27 C28 61.7(2) . . . . ?
C2 C1 C6 C5 -0.2(3) . . . . ?
C2 C3 C4 C5 1.1(3) . . . . ?
C3 C4 C5 C6 -1.1(3) . . . . ?
C3 C4 C5 C7 172.39(17) . . . . ?
C4 C5 C6 C1 0.7(3) . . . . ?
C4 C5 C7 O1 -155.51(19) . . . . ?
C4 C5 C7 C8 22.2(3) . . . . ?
C5 C7 C8 C9 50.0(3) . . . . ?
C5 C7 C8 C13 -133.11(19) . . . . ?
C6 C1 C2 N1 -179.13(16) . . . . ?
C6 C1 C2 C3 0.1(3) . . . . ?
C6 C5 C7 O1 18.1(3) . . . . ?
C6 C5 C7 C8 -164.23(17) . . . . ?
C7 C5 C6 C1 -173.09(17) . . . . ?
C7 C8 C9 C10 174.91(19) . . . . ?
C7 C8 C13 C12 -176.5(2) . . . . ?
C8 C9 C10 C11 1.8(3) . . . . ?
C9 C8 C13 C12 0.4(3) . . . . ?
C9 C10 C11 C12 -0.1(4) . . . . ?
C10 C11 C12 C13 -1.4(4) . . . . ?
C11 C12 C13 C8 1.2(4) . . . . ?
C13 C8 C9 C10 -1.9(3) . . . . ?
C14 S1 C1 C2 -38.59(16) . . . . ?
C14 S1 C1 C6 146.72(16) . . . . ?
C14 C15 C16 C17 -4.1(3) . . . . ?
C15 N1 C2 C1 40.0(2) . . . . ?
C15 N1 C2 C3 -139.26(18) . . . . ?
C15 N1 C27 C28 -130.71(18) . . . . ?
C15 C14 C19 C18 -0.3(3) . . . . ?
C15 C16 C17 C18 1.1(3) . . . . ?
C16 C17 C18 C19 2.4(3) . . . . ?
C16 C17 C18 C20 -172.08(17) . . . . ?
C17 C18 C19 C14 -2.8(3) . . . . ?
C17 C18 C20 O2 157.84(19) . . . . ?
C17 C18 C20 C21 -20.2(3) . . . . ?
C18 C20 C21 C22 -51.1(3) . . . . ?
C18 C20 C21 C26 131.35(19) . . . . ?
C19 C14 C15 N1 -175.76(16) . . . . ?
C19 C14 C15 C16 3.8(3) . . . . ?
C19 C18 C20 O2 -16.7(3) . . . . ?
C19 C18 C20 C21 165.27(17) . . . . ?
C20 C18 C19 C14 171.95(17) . . . . ?
C20 C21 C22 C23 -176.92(19) . . . . ?
C20 C21 C26 C25 178.41(17) . . . . ?
C21 C22 C23 C24 -1.9(3) . . . . ?
C22 C21 C26 C25 0.8(3) . . . . ?
C22 C23 C24 C25 1.7(4) . . . . ?
C23 C24 C25 C26 -0.2(3) . . . . ?
C24 C25 C26 C21 -1.0(3) . . . . ?
C26 C21 C22 C23 0.6(3) . . . . ?
C27 N1 C2 C1 -152.30(17) . . . . ?
C27 N1 C2 C3 28.5(3) . . . . ?
C27 N1 C15 C14 149.41(18) . . . . ?
C27 N1 C15 C16 -30.1(3) . . . . ?

_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 1.505
_oxdiff_exptl_absorpt_empirical_full_min 0.543
