# Supplementary Information (SI) for Chemical Communications.
# 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. 
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data_2
_database_code_depnum_ccdc_archive 'CCDC 2495454'
loop_
_audit_author_name
_audit_author_address
'Wenkai Li'
;Dalian University of Technology
China
;
_audit_update_record             
;
2025-10-15 deposited with the CCDC.	2025-11-25 downloaded from the CCDC.
;
_audit_creation_date             2025-06-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        3aa
_chemical_formula_moiety         'C37 H27 N3 O3 S, 2(C H2 Cl2)'
_chemical_formula_sum            'C39 H31 Cl4 N3 O3 S'
_chemical_formula_weight         763.53
_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 0.0033 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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.1261(17)
_cell_length_b                   9.8525(14)
_cell_length_c                   15.413(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.231(3)
_cell_angle_gamma                90
_cell_volume                     1840.1(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    240.00
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      2.64
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.850
_exptl_absorpt_coefficient_mu    0.420
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6698
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1531 before and 0.0556 after correction.
The Ratio of minimum to maximum transmission is 0.8983.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            60954
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.049
_diffrn_reflns_theta_min         2.645
_diffrn_ambient_temperature      240.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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           40.0
_diffrn_source_power             1.8
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.891
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                5696
_reflns_number_total             8912
_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         0.822
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 
;
 Flack x determined using 2039 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.028(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         8912
_refine_ls_number_restraints     161
_refine_ls_R_factor_all          0.1212
_refine_ls_R_factor_gt           0.0757
_refine_ls_restrained_S_all      1.053
_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)+(0.1380P)²+0.4114P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1946
_refine_ls_wR_factor_ref         0.2286
_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
 Cl1-C5 \\sim Cl1A-C5A
 with sigma of 0.02
 C5-Cl8 \\sim C5A-Cl8A
 with sigma of 0.02
 Cl1-Cl8 \\sim Cl1A-Cl8A
 with sigma of 0.04
 Cl2-C2 \\sim Cl2A-C2A
 with sigma of 0.02
 Cl3-C2 \\sim Cl3A-C2A
 with sigma of 0.02
 Cl2-Cl3 \\sim Cl2A-Cl3A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Cl8A \\sim C5A \\sim Cl1A \\sim Cl8 \\sim Cl1 \\sim C5: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C2A \\sim Cl2A \\sim Cl3A \\sim C2 \\sim Cl2 \\sim Cl3: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 Cl8, Cl1, C5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cl8A, C5A, Cl1A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C2A, Cl2A, Cl3A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cl2, C2, Cl3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(Cl8A)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(Cl1A)=1-FVAR(1)
 Sof(Cl1)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(Cl8)=FVAR(1)
 Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(Cl2A)=Sof(Cl3A)=1-FVAR(2)
 Sof(Cl2)=Sof(Cl3)=Sof(C2)=Sof(H2A)=Sof(H2B)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C2(H2A,H2B), C5A(H5AA,H5AB), C2A(H2AA,H2AB)
6.b Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00H(H00H), C00I(H00I), C00K(H00K), C00L(H00L), C00M(H00M),
 C00O(H00O), C00Q(H00Q), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012),
 C013(H013), C014(H014), C018(H018), C019(H019), C01A(H01A), C01C(H01C)
6.c Idealised Me refined as rotating group:
 C01D(H01B,H01D,H01E)
;
_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
S001 S 0.64293(11) 0.55528(17) 0.76276(10) 0.0594(4) Uani 1 1 d . . . . .
O002 O 0.2513(3) 0.5674(4) 0.4682(2) 0.0513(9) Uani 1 1 d . . . . .
N003 N 0.3120(3) 0.4765(4) 0.5963(3) 0.0398(9) Uani 1 1 d . . . . .
N004 N 0.5106(3) 0.5884(5) 0.7678(3) 0.0455(10) Uani 1 1 d . . . . .
O005 O 0.6588(3) 0.5153(6) 0.6747(3) 0.0788(16) Uani 1 1 d . . . . .
O006 O 0.6764(4) 0.4669(5) 0.8318(4) 0.0818(14) Uani 1 1 d . . . . .
N007 N 0.0969(4) 0.4861(5) 0.6453(3) 0.0529(11) Uani 1 1 d . . . . .
C008 C 0.4425(4) 0.5898(5) 0.6905(3) 0.0392(10) Uani 1 1 d . . . . .
C009 C 0.3774(4) 0.6975(5) 0.5551(3) 0.0383(10) Uani 1 1 d . . . . .
C00A C 0.2779(5) 0.2525(5) 0.5362(4) 0.0480(12) Uani 1 1 d . . . . .
H00A H 0.352630 0.246106 0.522570 0.058 Uiso 1 1 calc R U . . .
C00B C 0.4391(4) 0.7052(5) 0.6332(3) 0.0401(10) Uani 1 1 d . . . . .
C00C C 0.2391(4) 0.3634(5) 0.5781(3) 0.0410(11) Uani 1 1 d . . . . .
C00D C 0.3789(4) 0.4795(5) 0.6723(3) 0.0374(10) Uani 1 1 d . . . . .
C00E C 0.3088(4) 0.5780(5) 0.5342(3) 0.0414(11) Uani 1 1 d . . . . .
C00F C 0.0568(4) 0.2655(6) 0.5807(4) 0.0483(12) Uani 1 1 d . . . . .
C00G C 0.4646(4) 0.6169(6) 0.8515(4) 0.0477(12) Uani 1 1 d . . . . .
C00H C 0.4958(5) 0.9303(6) 0.5925(4) 0.0531(13) Uani 1 1 d . . . . .
H00H H 0.535321 1.010276 0.605605 0.064 Uiso 1 1 calc R U . . .
C00I C 0.4975(4) 0.8258(6) 0.6518(3) 0.0477(12) Uani 1 1 d . . . . .
H00I H 0.537811 0.835083 0.704784 0.057 Uiso 1 1 calc R U . . .
C00J C 0.1287(4) 0.3744(5) 0.6028(3) 0.0427(11) Uani 1 1 d . . . . .
C00K C 0.3768(4) 0.8046(6) 0.4956(4) 0.0474(12) Uani 1 1 d . . . . .
H00K H 0.335269 0.797844 0.443060 0.057 Uiso 1 1 calc R U . . .
C00L C 0.2020(5) 0.1460(6) 0.5137(4) 0.0573(14) Uani 1 1 d . . . . .
H00L H 0.226863 0.069947 0.483215 0.069 Uiso 1 1 calc R U . . .
C00M C 0.4373(4) 0.9202(6) 0.5142(4) 0.0515(13) Uani 1 1 d . . . . .
H00M H 0.438734 0.991554 0.473832 0.062 Uiso 1 1 calc R U . . .
C00N C 0.3752(5) 0.3598(6) 0.7290(3) 0.0481(12) Uani 1 1 d . . . . .
C00O C -0.0544(5) 0.2786(8) 0.6041(5) 0.0663(17) Uani 1 1 d . . . . .
H00O H -0.106118 0.210643 0.589180 0.080 Uiso 1 1 calc R U . . .
C00Q C 0.4604(6) 0.2655(6) 0.7313(4) 0.0628(16) Uani 1 1 d . . . . .
H00Q H 0.520048 0.275098 0.694554 0.075 Uiso 1 1 calc R U . . .
C00S C 0.0970(5) 0.1527(6) 0.5349(4) 0.0590(15) Uani 1 1 d . . . . .
H00S H 0.048711 0.081378 0.519312 0.071 Uiso 1 1 calc R U . . .
C00T C -0.0063(5) 0.4907(8) 0.6665(4) 0.0647(16) Uani 1 1 d . . . . .
H00T H -0.029393 0.567993 0.696538 0.078 Uiso 1 1 calc R U . . .
C00U C -0.0853(5) 0.3902(8) 0.6481(5) 0.0698(18) Uani 1 1 d . . . . .
H00U H -0.158122 0.399961 0.665912 0.084 Uiso 1 1 calc R U . . .
C00V C 0.4565(8) 0.1576(8) 0.7879(6) 0.087(2) Uani 1 1 d . . . . .
H00V H 0.512577 0.091732 0.788282 0.105 Uiso 1 1 calc R U . . .
C00W C 0.7139(5) 0.7090(7) 0.7803(4) 0.0584(15) Uani 1 1 d . . . . .
C00X C 0.7249(6) 0.7621(8) 0.8638(4) 0.0658(16) Uani 1 1 d . . . . .
H00X H 0.696480 0.714464 0.910810 0.079 Uiso 1 1 calc R U . . .
C00Y C 0.4132(6) 0.7396(7) 0.8629(4) 0.0629(16) Uani 1 1 d . . . . .
H00Y H 0.410875 0.804807 0.818330 0.075 Uiso 1 1 calc R U . . .
C00Z C 0.2875(5) 0.3458(7) 0.7857(4) 0.0673(17) Uani 1 1 d . . . . .
H00Z H 0.229140 0.408722 0.784405 0.081 Uiso 1 1 calc R U . . .
C010 C 0.4700(6) 0.5223(7) 0.9158(4) 0.0648(16) Uani 1 1 d . . . . .
H010 H 0.504776 0.438399 0.907092 0.078 Uiso 1 1 calc R U . . .
C011 C 0.3718(10) 0.1450(10) 0.8438(6) 0.098(3) Uani 1 1 d . . . . .
H011 H 0.371423 0.071575 0.882769 0.118 Uiso 1 1 calc R U . . .
C012 C 0.7769(7) 0.8831(9) 0.8773(6) 0.083(2) Uani 1 1 d . . . . .
H012 H 0.788080 0.916270 0.934183 0.100 Uiso 1 1 calc R U . . .
C013 C 0.4230(7) 0.5517(10) 0.9952(4) 0.085(2) Uani 1 1 d . . . . .
H013 H 0.425787 0.487117 1.040080 0.103 Uiso 1 1 calc R U . . .
C014 C 0.7514(6) 0.7805(11) 0.7130(5) 0.087(2) Uani 1 1 d . . . . .
H014 H 0.743509 0.745935 0.656236 0.104 Uiso 1 1 calc R U . . .
C017 C 0.8137(7) 0.9582(10) 0.8073(6) 0.095(3) Uani 1 1 d . . . . .
C018 C 0.3736(7) 0.6732(9) 1.0074(5) 0.083(2) Uani 1 1 d . . . . .
H018 H 0.345153 0.694343 1.061614 0.099 Uiso 1 1 calc R U . . .
C019 C 0.8018(7) 0.9050(11) 0.7277(6) 0.099(3) Uani 1 1 d . . . . .
H019 H 0.828433 0.953550 0.680402 0.119 Uiso 1 1 calc R U . . .
C01A C 0.3650(7) 0.7653(9) 0.9408(5) 0.084(2) Uani 1 1 d . . . . .
H01A H 0.325951 0.846645 0.948264 0.101 Uiso 1 1 calc R U . . .
C01C C 0.2885(8) 0.2372(11) 0.8437(6) 0.103(3) Uani 1 1 d . . . . .
H01C H 0.231370 0.227709 0.882765 0.124 Uiso 1 1 calc R U . . .
C01D C 0.8713(11) 1.0953(13) 0.8241(10) 0.150(5) Uani 1 1 d . . . . .
H01B H 0.818991 1.168431 0.813169 0.225 Uiso 1 1 calc R U . . .
H01D H 0.932362 1.104659 0.785715 0.225 Uiso 1 1 calc R U . . .
H01E H 0.898854 1.099390 0.883966 0.225 Uiso 1 1 calc R U . . .
Cl1 Cl -0.0726(7) 0.3294(6) 0.3856(5) 0.159(3) Uani 0.545(8) 1 d D U P A 1
C5 C -0.163(2) 0.325(4) 0.3139(15) 0.157(6) Uani 0.545(8) 1 d D U P A 1
H5A H -0.224213 0.382947 0.331369 0.188 Uiso 0.545(8) 1 calc R U P A 1
H5B H -0.191466 0.231897 0.309706 0.188 Uiso 0.545(8) 1 calc R U P A 1
Cl8 Cl -0.1243(11) 0.3769(17) 0.2085(8) 0.224(5) Uani 0.545(8) 1 d D U P A 1
Cl2 Cl -0.1101(6) 0.5218(13) 0.0121(4) 0.180(3) Uani 0.609(9) 1 d D U P B 1
Cl3 Cl 0.0362(8) 0.3942(15) -0.0942(6) 0.214(4) Uani 0.609(9) 1 d D U P B 1
C2 C -0.066(2) 0.513(5) -0.0806(16) 0.190(6) Uani 0.609(9) 1 d D U P B 1
H2A H -0.037657 0.602571 -0.096337 0.227 Uiso 0.609(9) 1 calc R U P B 1
H2B H -0.128200 0.492303 -0.121098 0.227 Uiso 0.609(9) 1 calc R U P B 1
Cl8A Cl -0.2152(7) 0.4441(9) 0.2807(7) 0.158(3) Uani 0.455(8) 1 d D U P A 2
C5A C -0.154(3) 0.280(3) 0.272(3) 0.176(6) Uani 0.455(8) 1 d D U P A 2
H5AA H -0.102537 0.266818 0.322001 0.211 Uiso 0.455(8) 1 calc R U P A 2
H5AB H -0.212032 0.211632 0.275427 0.211 Uiso 0.455(8) 1 calc R U P A 2
Cl1A Cl -0.0879(13) 0.2553(19) 0.1838(9) 0.210(5) Uani 0.455(8) 1 d D U P A 2
C2A C -0.056(3) 0.485(7) -0.101(3) 0.189(7) Uani 0.391(9) 1 d D U P B 2
H2AA H -0.110515 0.559017 -0.106086 0.227 Uiso 0.391(9) 1 calc R U P B 2
H2AB H -0.066291 0.426452 -0.152449 0.227 Uiso 0.391(9) 1 calc R U P B 2
Cl2A Cl -0.0715(14) 0.403(3) -0.0175(12) 0.231(6) Uani 0.391(9) 1 d D U P B 2
Cl3A Cl 0.0769(9) 0.550(2) -0.0950(6) 0.178(5) Uani 0.391(9) 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
S001 N004 1.643(4) . ?
S001 O005 1.433(4) . ?
S001 O006 1.421(5) . ?
S001 C00W 1.758(7) . ?
O002 C00E 1.216(6) . ?
N003 C00C 1.444(6) . ?
N003 C00D 1.398(6) . ?
N003 C00E 1.383(6) . ?
N004 C008 1.422(6) . ?
N004 C00G 1.453(7) . ?
N007 C00J 1.345(7) . ?
N007 C00T 1.306(7) . ?
C008 C00B 1.439(7) . ?
C008 C00D 1.356(7) . ?
C009 C00B 1.395(7) . ?
C009 C00E 1.470(7) . ?
C009 C00K 1.397(7) . ?
C00A H00A 0.9400 . ?
C00A C00C 1.362(8) . ?
C00A C00L 1.429(8) . ?
C00B C00I 1.408(7) . ?
C00C C00J 1.410(7) . ?
C00D C00N 1.469(7) . ?
C00F C00J 1.415(7) . ?
C00F C00O 1.414(8) . ?
C00F C00S 1.413(9) . ?
C00G C00Y 1.375(9) . ?
C00G C010 1.360(8) . ?
C00H H00H 0.9400 . ?
C00H C00I 1.376(8) . ?
C00H C00M 1.379(8) . ?
C00I H00I 0.9400 . ?
C00K H00K 0.9400 . ?
C00K C00M 1.379(8) . ?
C00L H00L 0.9400 . ?
C00L C00S 1.330(9) . ?
C00M H00M 0.9400 . ?
C00N C00Q 1.390(9) . ?
C00N C00Z 1.410(9) . ?
C00O H00O 0.9400 . ?
C00O C00U 1.352(11) . ?
C00Q H00Q 0.9400 . ?
C00Q C00V 1.378(10) . ?
C00S H00S 0.9400 . ?
C00T H00T 0.9400 . ?
C00T C00U 1.399(10) . ?
C00U H00U 0.9400 . ?
C00V H00V 0.9400 . ?
C00V C011 1.371(14) . ?
C00W C00X 1.390(9) . ?
C00W C014 1.348(10) . ?
C00X H00X 0.9400 . ?
C00X C012 1.361(11) . ?
C00Y H00Y 0.9400 . ?
C00Y C01A 1.379(9) . ?
C00Z H00Z 0.9400 . ?
C00Z C01C 1.394(10) . ?
C010 H010 0.9400 . ?
C010 C013 1.400(10) . ?
C011 H011 0.9400 . ?
C011 C01C 1.359(15) . ?
C012 H012 0.9400 . ?
C012 C017 1.396(12) . ?
C013 H013 0.9400 . ?
C013 C018 1.355(13) . ?
C014 H014 0.9400 . ?
C014 C019 1.386(13) . ?
C017 C019 1.337(13) . ?
C017 C01D 1.538(14) . ?
C018 H018 0.9400 . ?
C018 C01A 1.371(11) . ?
C019 H019 0.9400 . ?
C01A H01A 0.9400 . ?
C01C H01C 0.9400 . ?
C01D H01B 0.9700 . ?
C01D H01D 0.9700 . ?
C01D H01E 0.9700 . ?
Cl1 C5 1.53(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 Cl8 1.78(2) . ?
Cl2 C2 1.55(2) . ?
Cl3 C2 1.73(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
Cl8A C5A 1.78(3) . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A Cl1A 1.63(3) . ?
Cl1A Cl3A 2.44(3) 2_545 ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A Cl2A 1.54(3) . ?
C2A Cl3A 1.74(4) . ?

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
N004 S001 C00W 107.1(3) . . ?
O005 S001 N004 105.4(2) . . ?
O005 S001 C00W 107.5(3) . . ?
O006 S001 N004 109.7(3) . . ?
O006 S001 O005 119.7(3) . . ?
O006 S001 C00W 106.8(3) . . ?
C00D N003 C00C 120.7(4) . . ?
C00E N003 C00C 115.0(4) . . ?
C00E N003 C00D 124.3(4) . . ?
C008 N004 S001 119.9(3) . . ?
C008 N004 C00G 120.8(4) . . ?
C00G N004 S001 119.3(3) . . ?
C00T N007 C00J 116.5(5) . . ?
N004 C008 C00B 121.6(4) . . ?
C00D C008 N004 118.2(4) . . ?
C00D C008 C00B 120.2(4) . . ?
C00B C009 C00E 120.8(4) . . ?
C00B C009 C00K 120.9(5) . . ?
C00K C009 C00E 118.3(4) . . ?
C00C C00A H00A 120.9 . . ?
C00C C00A C00L 118.2(5) . . ?
C00L C00A H00A 120.9 . . ?
C009 C00B C008 119.3(4) . . ?
C009 C00B C00I 118.0(5) . . ?
C00I C00B C008 122.7(4) . . ?
C00A C00C N003 119.5(4) . . ?
C00A C00C C00J 122.6(5) . . ?
C00J C00C N003 117.9(4) . . ?
N003 C00D C00N 116.8(4) . . ?
C008 C00D N003 119.8(4) . . ?
C008 C00D C00N 123.4(4) . . ?
O002 C00E N003 121.1(5) . . ?
O002 C00E C009 123.5(5) . . ?
N003 C00E C009 115.3(4) . . ?
C00O C00F C00J 117.0(5) . . ?
C00S C00F C00J 119.6(5) . . ?
C00S C00F C00O 123.3(5) . . ?
C00Y C00G N004 118.3(5) . . ?
C010 C00G N004 120.4(5) . . ?
C010 C00G C00Y 121.3(6) . . ?
C00I C00H H00H 119.3 . . ?
C00I C00H C00M 121.4(5) . . ?
C00M C00H H00H 119.3 . . ?
C00B C00I H00I 119.9 . . ?
C00H C00I C00B 120.2(5) . . ?
C00H C00I H00I 119.9 . . ?
N007 C00J C00C 119.2(5) . . ?
N007 C00J C00F 123.4(5) . . ?
C00C C00J C00F 117.4(5) . . ?
C009 C00K H00K 120.0 . . ?
C00M C00K C009 119.9(5) . . ?
C00M C00K H00K 120.0 . . ?
C00A C00L H00L 119.4 . . ?
C00S C00L C00A 121.2(5) . . ?
C00S C00L H00L 119.4 . . ?
C00H C00M C00K 119.5(5) . . ?
C00H C00M H00M 120.2 . . ?
C00K C00M H00M 120.2 . . ?
C00Q C00N C00D 120.8(5) . . ?
C00Q C00N C00Z 119.8(6) . . ?
C00Z C00N C00D 119.3(5) . . ?
C00F C00O H00O 120.4 . . ?
C00U C00O C00F 119.2(6) . . ?
C00U C00O H00O 120.4 . . ?
C00N C00Q H00Q 120.4 . . ?
C00V C00Q C00N 119.2(7) . . ?
C00V C00Q H00Q 120.4 . . ?
C00F C00S H00S 119.5 . . ?
C00L C00S C00F 121.0(5) . . ?
C00L C00S H00S 119.5 . . ?
N007 C00T H00T 117.3 . . ?
N007 C00T C00U 125.4(7) . . ?
C00U C00T H00T 117.3 . . ?
C00O C00U C00T 118.4(6) . . ?
C00O C00U H00U 120.8 . . ?
C00T C00U H00U 120.8 . . ?
C00Q C00V H00V 119.5 . . ?
C011 C00V C00Q 120.9(8) . . ?
C011 C00V H00V 119.5 . . ?
C00X C00W S001 119.7(5) . . ?
C014 C00W S001 120.6(5) . . ?
C014 C00W C00X 119.5(7) . . ?
C00W C00X H00X 120.0 . . ?
C012 C00X C00W 119.9(7) . . ?
C012 C00X H00X 120.0 . . ?
C00G C00Y H00Y 120.6 . . ?
C00G C00Y C01A 118.8(6) . . ?
C01A C00Y H00Y 120.6 . . ?
C00N C00Z H00Z 120.5 . . ?
C01C C00Z C00N 119.0(7) . . ?
C01C C00Z H00Z 120.5 . . ?
C00G C010 H010 120.5 . . ?
C00G C010 C013 119.0(7) . . ?
C013 C010 H010 120.5 . . ?
C00V C011 H011 119.6 . . ?
C01C C011 C00V 120.9(7) . . ?
C01C C011 H011 119.6 . . ?
C00X C012 H012 119.8 . . ?
C00X C012 C017 120.4(8) . . ?
C017 C012 H012 119.8 . . ?
C010 C013 H013 119.9 . . ?
C018 C013 C010 120.1(7) . . ?
C018 C013 H013 119.9 . . ?
C00W C014 H014 120.1 . . ?
C00W C014 C019 119.7(8) . . ?
C019 C014 H014 120.1 . . ?
C012 C017 C01D 119.5(10) . . ?
C019 C017 C012 118.4(8) . . ?
C019 C017 C01D 122.0(9) . . ?
C013 C018 H018 119.9 . . ?
C013 C018 C01A 120.1(7) . . ?
C01A C018 H018 119.9 . . ?
C014 C019 H019 119.0 . . ?
C017 C019 C014 121.9(8) . . ?
C017 C019 H019 119.0 . . ?
C00Y C01A H01A 119.7 . . ?
C018 C01A C00Y 120.5(7) . . ?
C018 C01A H01A 119.7 . . ?
C00Z C01C H01C 119.9 . . ?
C011 C01C C00Z 120.2(8) . . ?
C011 C01C H01C 119.9 . . ?
C017 C01D H01B 109.5 . . ?
C017 C01D H01D 109.5 . . ?
C017 C01D H01E 109.5 . . ?
H01B C01D H01D 109.5 . . ?
H01B C01D H01E 109.5 . . ?
H01D C01D H01E 109.5 . . ?
Cl1 C5 H5A 108.2 . . ?
Cl1 C5 H5B 108.2 . . ?
Cl1 C5 Cl8 116.2(17) . . ?
H5A C5 H5B 107.4 . . ?
Cl8 C5 H5A 108.2 . . ?
Cl8 C5 H5B 108.2 . . ?
Cl2 C2 Cl3 115.1(18) . . ?
Cl2 C2 H2A 108.5 . . ?
Cl2 C2 H2B 108.5 . . ?
Cl3 C2 H2A 108.5 . . ?
Cl3 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
Cl8A C5A H5AA 108.6 . . ?
Cl8A C5A H5AB 108.6 . . ?
H5AA C5A H5AB 107.5 . . ?
Cl1A C5A Cl8A 115(2) . . ?
Cl1A C5A H5AA 108.6 . . ?
Cl1A C5A H5AB 108.6 . . ?
C5A Cl1A Cl3A 129.3(16) . 2_545 ?
H2AA C2A H2AB 108.6 . . ?
Cl2A C2A H2AA 110.4 . . ?
Cl2A C2A H2AB 110.4 . . ?
Cl2A C2A Cl3A 107(2) . . ?
Cl3A C2A H2AA 110.4 . . ?
Cl3A C2A H2AB 110.4 . . ?

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
S001 N004 C008 C00B -80.0(5) . . . . ?
S001 N004 C008 C00D 100.9(5) . . . . ?
S001 N004 C00G C00Y 121.2(5) . . . . ?
S001 N004 C00G C010 -60.6(6) . . . . ?
S001 C00W C00X C012 -178.1(6) . . . . ?
S001 C00W C014 C019 176.5(6) . . . . ?
N003 C00C C00J N007 -2.8(7) . . . . ?
N003 C00C C00J C00F 177.0(4) . . . . ?
N003 C00D C00N C00Q 103.8(6) . . . . ?
N003 C00D C00N C00Z -80.3(6) . . . . ?
N004 S001 C00W C00X 75.7(6) . . . . ?
N004 S001 C00W C014 -100.0(6) . . . . ?
N004 C008 C00B C009 175.2(4) . . . . ?
N004 C008 C00B C00I -3.4(7) . . . . ?
N004 C008 C00D N003 -179.2(4) . . . . ?
N004 C008 C00D C00N 1.2(7) . . . . ?
N004 C00G C00Y C01A 177.2(7) . . . . ?
N004 C00G C010 C013 -178.7(6) . . . . ?
O005 S001 N004 C008 -7.5(5) . . . . ?
O005 S001 N004 C00G 172.8(4) . . . . ?
O005 S001 C00W C00X -171.4(5) . . . . ?
O005 S001 C00W C014 12.9(7) . . . . ?
O006 S001 N004 C008 -137.7(4) . . . . ?
O006 S001 N004 C00G 42.7(5) . . . . ?
O006 S001 C00W C00X -41.8(6) . . . . ?
O006 S001 C00W C014 142.5(6) . . . . ?
N007 C00T C00U C00O -0.7(11) . . . . ?
C008 N004 C00G C00Y -58.4(7) . . . . ?
C008 N004 C00G C010 119.7(6) . . . . ?
C008 C00B C00I C00H 176.6(5) . . . . ?
C008 C00D C00N C00Q -76.6(7) . . . . ?
C008 C00D C00N C00Z 99.3(6) . . . . ?
C009 C00B C00I C00H -2.1(7) . . . . ?
C009 C00K C00M C00H -1.6(8) . . . . ?
C00A C00C C00J N007 178.8(5) . . . . ?
C00A C00C C00J C00F -1.3(7) . . . . ?
C00A C00L C00S C00F 0.0(10) . . . . ?
C00B C008 C00D N003 1.7(7) . . . . ?
C00B C008 C00D C00N -177.9(5) . . . . ?
C00B C009 C00E O002 178.1(5) . . . . ?
C00B C009 C00E N003 -0.8(6) . . . . ?
C00B C009 C00K C00M -0.4(7) . . . . ?
C00C N003 C00D C008 -176.6(4) . . . . ?
C00C N003 C00D C00N 3.1(6) . . . . ?
C00C N003 C00E O002 -2.7(6) . . . . ?
C00C N003 C00E C009 176.2(4) . . . . ?
C00C C00A C00L C00S -1.9(9) . . . . ?
C00D N003 C00C C00A -87.1(6) . . . . ?
C00D N003 C00C C00J 94.5(5) . . . . ?
C00D N003 C00E O002 177.7(5) . . . . ?
C00D N003 C00E C009 -3.4(6) . . . . ?
C00D C008 C00B C009 -5.7(7) . . . . ?
C00D C008 C00B C00I 175.6(4) . . . . ?
C00D C00N C00Q C00V 177.2(6) . . . . ?
C00D C00N C00Z C01C -175.5(6) . . . . ?
C00E N003 C00C C00A 93.3(5) . . . . ?
C00E N003 C00C C00J -85.2(5) . . . . ?
C00E N003 C00D C008 3.1(7) . . . . ?
C00E N003 C00D C00N -177.3(5) . . . . ?
C00E C009 C00B C008 5.2(6) . . . . ?
C00E C009 C00B C00I -176.1(4) . . . . ?
C00E C009 C00K C00M 177.9(4) . . . . ?
C00F C00O C00U C00T 2.0(10) . . . . ?
C00G N004 C008 C00B 99.6(6) . . . . ?
C00G N004 C008 C00D -79.5(6) . . . . ?
C00G C00Y C01A C018 3.6(12) . . . . ?
C00G C010 C013 C018 -0.4(11) . . . . ?
C00I C00H C00M C00K 1.7(8) . . . . ?
C00J N007 C00T C00U -0.4(10) . . . . ?
C00J C00F C00O C00U -2.2(9) . . . . ?
C00J C00F C00S C00L 1.3(9) . . . . ?
C00K C009 C00B C008 -176.5(4) . . . . ?
C00K C009 C00B C00I 2.2(7) . . . . ?
C00K C009 C00E O002 -0.3(7) . . . . ?
C00K C009 C00E N003 -179.1(4) . . . . ?
C00L C00A C00C N003 -175.7(5) . . . . ?
C00L C00A C00C C00J 2.6(8) . . . . ?
C00M C00H C00I C00B 0.1(8) . . . . ?
C00N C00Q C00V C011 -2.2(11) . . . . ?
C00N C00Z C01C C011 -1.5(13) . . . . ?
C00O C00F C00J N007 1.2(8) . . . . ?
C00O C00F C00J C00C -178.7(5) . . . . ?
C00O C00F C00S C00L 179.2(6) . . . . ?
C00Q C00N C00Z C01C 0.5(9) . . . . ?
C00Q C00V C011 C01C 1.2(14) . . . . ?
C00S C00F C00J N007 179.2(5) . . . . ?
C00S C00F C00J C00C -0.6(8) . . . . ?
C00S C00F C00O C00U 179.9(6) . . . . ?
C00T N007 C00J C00C 180.0(5) . . . . ?
C00T N007 C00J C00F 0.1(8) . . . . ?
C00V C011 C01C C00Z 0.6(15) . . . . ?
C00W S001 N004 C008 106.7(4) . . . . ?
C00W S001 N004 C00G -72.9(5) . . . . ?
C00W C00X C012 C017 3.7(12) . . . . ?
C00W C014 C019 C017 -0.7(14) . . . . ?
C00X C00W C014 C019 0.8(12) . . . . ?
C00X C012 C017 C019 -3.5(14) . . . . ?
C00X C012 C017 C01D 179.4(10) . . . . ?
C00Y C00G C010 C013 -0.6(10) . . . . ?
C00Z C00N C00Q C00V 1.4(9) . . . . ?
C010 C00G C00Y C01A -1.0(10) . . . . ?
C010 C013 C018 C01A 3.0(13) . . . . ?
C012 C017 C019 C014 2.0(15) . . . . ?
C013 C018 C01A C00Y -4.6(14) . . . . ?
C014 C00W C00X C012 -2.3(11) . . . . ?
C01D C017 C019 C014 179.0(11) . . . . ?
Cl8A C5A Cl1A Cl3A -142.1(17) . . . 2_545 ?

_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_2_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2495455'
loop_
_audit_author_name
_audit_author_address
'Wenkai Li'
;dut
China
;
_audit_update_record             
;
2025-10-15 deposited with the CCDC.	2025-11-25 downloaded from the CCDC.
;
_audit_creation_date             2025-05-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        4
_chemical_formula_moiety         'C23 H21 N O4 S'
_chemical_formula_sum            'C23 H21 N O4 S'
_chemical_formula_weight         407.47
_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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.927(6)
_cell_length_b                   15.272(8)
_cell_length_c                   13.800(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.295(13)
_cell_angle_gamma                90
_cell_volume                     2058.6(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2975
_cell_measurement_temperature    143.00
_cell_measurement_theta_max      23.50
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.929
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5993
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1785 before and 0.1013 after correction.
The Ratio of minimum to maximum transmission is 0.8040.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1235
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            37166
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.738
_diffrn_reflns_theta_min         2.007
_diffrn_ambient_temperature      143.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_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           1.6
_diffrn_source_power             0.08
_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                2875
_reflns_number_total             4346
_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         0.678
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4346
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0531
_refine_ls_restrained_S_all      1.048
_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)+(0.0564P)²+1.7204P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1513
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00B(H00B), C00C(H00C), C00E(H00E), C00F(H00F), C00G(H00G),
 C00I(H00I), C00J(H00J), C00K(H00K), C00M(H00M), C00N(H00N), C00O(H00O),
 C00P(H00P), C00Q(H00Q), C00R(H00R)
2.b Idealised Me refined as rotating group:
 C00S(H00D,H00H,H00L), C00T(H00S,H00T,H00U)
;
_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
S001 S 0.37661(7) 0.35410(4) 0.16624(5) 0.02623(19) Uani 1 1 d . . . . .
O002 O 0.5069(2) 0.54275(12) 0.14887(14) 0.0320(5) Uani 1 1 d . . . . .
O003 O 0.3458(2) 0.37049(12) 0.06219(13) 0.0321(5) Uani 1 1 d . . . . .
O004 O 0.3820(2) 0.26615(12) 0.20283(15) 0.0330(5) Uani 1 1 d . . . . .
N005 N 0.5308(2) 0.39721(14) 0.20293(15) 0.0233(5) Uani 1 1 d . . . . .
O006 O 0.7017(3) 0.62271(14) 0.19173(18) 0.0519(6) Uani 1 1 d . . . . .
C007 C 0.5946(3) 0.39185(17) 0.30579(19) 0.0233(6) Uani 1 1 d . . . . .
C008 C 0.5773(3) 0.46343(16) 0.14426(19) 0.0259(6) Uani 1 1 d . . . . .
C009 C 0.2588(3) 0.41235(17) 0.2231(2) 0.0267(6) Uani 1 1 d . . . . .
C00A C 0.6748(3) 0.45331(18) 0.0912(2) 0.0288(6) Uani 1 1 d . . . . .
H00A H 0.696895 0.504196 0.057623 0.035 Uiso 1 1 calc R U . . .
C00B C 0.5858(3) 0.46140(17) 0.36969(19) 0.0261(6) Uani 1 1 d . . . . .
H00B H 0.534875 0.512302 0.346900 0.031 Uiso 1 1 calc R U . . .
C00C C 0.6667(3) 0.31712(18) 0.3391(2) 0.0308(6) Uani 1 1 d . . . . .
H00C H 0.671772 0.269707 0.295341 0.037 Uiso 1 1 calc R U . . .
C00D C 0.7540(3) 0.37433(18) 0.07681(19) 0.0287(6) Uani 1 1 d . . . . .
C00E C 0.2076(3) 0.49272(18) 0.1845(2) 0.0327(7) Uani 1 1 d . . . . .
H00E H 0.239026 0.517374 0.129425 0.039 Uiso 1 1 calc R U . . .
C00F C 0.7249(3) 0.3807(2) 0.5004(2) 0.0360(7) Uani 1 1 d . . . . .
H00F H 0.769967 0.376898 0.567088 0.043 Uiso 1 1 calc R U . . .
C00G C 0.2149(3) 0.37701(19) 0.3050(2) 0.0328(7) Uani 1 1 d . . . . .
H00G H 0.251886 0.323361 0.332725 0.039 Uiso 1 1 calc R U . . .
C00H C 0.0628(3) 0.5003(2) 0.3080(2) 0.0343(7) Uani 1 1 d . . . . .
C00I C 0.1104(3) 0.53628(19) 0.2274(2) 0.0361(7) Uani 1 1 d . . . . .
H00I H 0.075828 0.591134 0.201537 0.043 Uiso 1 1 calc R U . . .
C00J C 0.6524(3) 0.45570(19) 0.4671(2) 0.0326(7) Uani 1 1 d . . . . .
H00J H 0.648126 0.503222 0.510886 0.039 Uiso 1 1 calc R U . . .
C00K C 0.7074(3) 0.28805(18) 0.0837(2) 0.0318(7) Uani 1 1 d . . . . .
H00K H 0.620266 0.277960 0.101022 0.038 Uiso 1 1 calc R U . . .
C00L C 0.5783(4) 0.61932(19) 0.1732(2) 0.0370(7) Uani 1 1 d . . . . .
C00M C 0.1165(3) 0.4211(2) 0.3455(2) 0.0358(7) Uani 1 1 d . . . . .
H00M H 0.085018 0.396411 0.400535 0.043 Uiso 1 1 calc R U . . .
C00N C 0.8823(3) 0.3861(2) 0.0503(2) 0.0370(7) Uani 1 1 d . . . . .
H00N H 0.915581 0.443836 0.044648 0.044 Uiso 1 1 calc R U . . .
C00O C 0.7319(3) 0.3115(2) 0.4370(2) 0.0369(7) Uani 1 1 d . . . . .
H00O H 0.781220 0.260081 0.460161 0.044 Uiso 1 1 calc R U . . .
C00P C 0.7871(3) 0.2176(2) 0.0655(2) 0.0391(7) Uani 1 1 d . . . . .
H00P H 0.754467 0.159628 0.070820 0.047 Uiso 1 1 calc R U . . .
C00Q C 0.9150(3) 0.2312(2) 0.0395(3) 0.0452(8) Uani 1 1 d . . . . .
H00Q H 0.969152 0.182584 0.027117 0.054 Uiso 1 1 calc R U . . .
C00R C 0.9626(3) 0.3153(2) 0.0319(3) 0.0469(9) Uani 1 1 d . . . . .
H00R H 1.049603 0.324861 0.014197 0.056 Uiso 1 1 calc R U . . .
C00S C -0.0458(3) 0.5471(2) 0.3521(3) 0.0472(9) Uani 1 1 d . . . . .
H00D H -0.040220 0.610183 0.340457 0.071 Uiso 1 1 calc R U . . .
H00H H -0.031318 0.535895 0.423145 0.071 Uiso 1 1 calc R U . . .
H00L H -0.136415 0.525573 0.321405 0.071 Uiso 1 1 calc R U . . .
C00T C 0.4813(4) 0.6926(2) 0.1791(3) 0.0509(9) Uani 1 1 d . . . . .
H00S H 0.402716 0.687497 0.125199 0.076 Uiso 1 1 calc R U . . .
H00T H 0.527751 0.748544 0.173707 0.076 Uiso 1 1 calc R U . . .
H00U H 0.449476 0.690058 0.242316 0.076 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
S001 O003 1.436(2) . ?
S001 O004 1.433(2) . ?
S001 N005 1.660(2) . ?
S001 C009 1.761(3) . ?
O002 C008 1.406(3) . ?
O002 C00L 1.378(3) . ?
N005 C007 1.450(3) . ?
N005 C008 1.423(3) . ?
O006 C00L 1.208(4) . ?
C007 C00B 1.393(4) . ?
C007 C00C 1.382(4) . ?
C008 C00A 1.324(4) . ?
C009 C00E 1.397(4) . ?
C009 C00G 1.391(4) . ?
C00A H00A 0.9500 . ?
C00A C00D 1.472(4) . ?
C00B H00B 0.9500 . ?
C00B C00J 1.391(4) . ?
C00C H00C 0.9500 . ?
C00C C00O 1.392(4) . ?
C00D C00K 1.405(4) . ?
C00D C00N 1.398(4) . ?
C00E H00E 0.9500 . ?
C00E C00I 1.388(4) . ?
C00F H00F 0.9500 . ?
C00F C00J 1.387(4) . ?
C00F C00O 1.382(4) . ?
C00G H00G 0.9500 . ?
C00G C00M 1.384(4) . ?
C00H C00I 1.396(4) . ?
C00H C00M 1.385(4) . ?
C00H C00S 1.509(4) . ?
C00I H00I 0.9500 . ?
C00J H00J 0.9500 . ?
C00K H00K 0.9500 . ?
C00K C00P 1.385(4) . ?
C00L C00T 1.488(4) . ?
C00M H00M 0.9500 . ?
C00N H00N 0.9500 . ?
C00N C00R 1.393(4) . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00P C00Q 1.395(4) . ?
C00Q H00Q 0.9500 . ?
C00Q C00R 1.379(5) . ?
C00R H00R 0.9500 . ?
C00S H00D 0.9800 . ?
C00S H00H 0.9800 . ?
C00S H00L 0.9800 . ?
C00T H00S 0.9800 . ?
C00T H00T 0.9800 . ?
C00T H00U 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
O003 S001 N005 104.82(11) . . ?
O003 S001 C009 108.53(13) . . ?
O004 S001 O003 120.25(12) . . ?
O004 S001 N005 106.87(12) . . ?
O004 S001 C009 107.60(13) . . ?
N005 S001 C009 108.26(12) . . ?
C00L O002 C008 120.3(2) . . ?
C007 N005 S001 119.60(17) . . ?
C008 N005 S001 118.91(18) . . ?
C008 N005 C007 117.9(2) . . ?
C00B C007 N005 120.7(2) . . ?
C00C C007 N005 118.8(2) . . ?
C00C C007 C00B 120.4(2) . . ?
O002 C008 N005 111.9(2) . . ?
C00A C008 O002 123.0(2) . . ?
C00A C008 N005 125.2(2) . . ?
C00E C009 S001 120.0(2) . . ?
C00G C009 S001 119.7(2) . . ?
C00G C009 C00E 120.3(3) . . ?
C008 C00A H00A 115.4 . . ?
C008 C00A C00D 129.1(3) . . ?
C00D C00A H00A 115.4 . . ?
C007 C00B H00B 120.3 . . ?
C00J C00B C007 119.5(3) . . ?
C00J C00B H00B 120.3 . . ?
C007 C00C H00C 120.1 . . ?
C007 C00C C00O 119.8(3) . . ?
C00O C00C H00C 120.1 . . ?
C00K C00D C00A 124.7(3) . . ?
C00N C00D C00A 117.6(3) . . ?
C00N C00D C00K 117.7(3) . . ?
C009 C00E H00E 120.2 . . ?
C00I C00E C009 119.5(3) . . ?
C00I C00E H00E 120.2 . . ?
C00J C00F H00F 119.9 . . ?
C00O C00F H00F 119.9 . . ?
C00O C00F C00J 120.2(3) . . ?
C009 C00G H00G 120.5 . . ?
C00M C00G C009 119.0(3) . . ?
C00M C00G H00G 120.5 . . ?
C00I C00H C00S 120.2(3) . . ?
C00M C00H C00I 118.6(3) . . ?
C00M C00H C00S 121.2(3) . . ?
C00E C00I C00H 120.7(3) . . ?
C00E C00I H00I 119.6 . . ?
C00H C00I H00I 119.6 . . ?
C00B C00J H00J 120.0 . . ?
C00F C00J C00B 120.1(3) . . ?
C00F C00J H00J 120.0 . . ?
C00D C00K H00K 119.7 . . ?
C00P C00K C00D 120.7(3) . . ?
C00P C00K H00K 119.7 . . ?
O002 C00L C00T 110.0(3) . . ?
O006 C00L O002 123.1(3) . . ?
O006 C00L C00T 126.7(3) . . ?
C00G C00M C00H 121.8(3) . . ?
C00G C00M H00M 119.1 . . ?
C00H C00M H00M 119.1 . . ?
C00D C00N H00N 119.1 . . ?
C00R C00N C00D 121.7(3) . . ?
C00R C00N H00N 119.1 . . ?
C00C C00O H00O 120.0 . . ?
C00F C00O C00C 120.0(3) . . ?
C00F C00O H00O 120.0 . . ?
C00K C00P H00P 119.8 . . ?
C00K C00P C00Q 120.4(3) . . ?
C00Q C00P H00P 119.8 . . ?
C00P C00Q H00Q 120.1 . . ?
C00R C00Q C00P 119.9(3) . . ?
C00R C00Q H00Q 120.1 . . ?
C00N C00R H00R 120.2 . . ?
C00Q C00R C00N 119.6(3) . . ?
C00Q C00R H00R 120.2 . . ?
C00H C00S H00D 109.5 . . ?
C00H C00S H00H 109.5 . . ?
C00H C00S H00L 109.5 . . ?
H00D C00S H00H 109.5 . . ?
H00D C00S H00L 109.5 . . ?
H00H C00S H00L 109.5 . . ?
C00L C00T H00S 109.5 . . ?
C00L C00T H00T 109.5 . . ?
C00L C00T H00U 109.5 . . ?
H00S C00T H00T 109.5 . . ?
H00S C00T H00U 109.5 . . ?
H00T C00T H00U 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
S001 N005 C007 C00B -96.5(3) . . . . ?
S001 N005 C007 C00C 84.8(3) . . . . ?
S001 N005 C008 O002 71.1(2) . . . . ?
S001 N005 C008 C00A -109.0(3) . . . . ?
S001 C009 C00E C00I 177.3(2) . . . . ?
S001 C009 C00G C00M -176.4(2) . . . . ?
O002 C008 C00A C00D -178.0(2) . . . . ?
O003 S001 N005 C007 -179.67(18) . . . . ?
O003 S001 N005 C008 22.1(2) . . . . ?
O003 S001 C009 C00E -32.7(3) . . . . ?
O003 S001 C009 C00G 145.8(2) . . . . ?
O004 S001 N005 C007 -51.0(2) . . . . ?
O004 S001 N005 C008 150.79(19) . . . . ?
O004 S001 C009 C00E -164.3(2) . . . . ?
O004 S001 C009 C00G 14.2(3) . . . . ?
N005 S001 C009 C00E 80.5(2) . . . . ?
N005 S001 C009 C00G -100.9(2) . . . . ?
N005 C007 C00B C00J -177.6(2) . . . . ?
N005 C007 C00C C00O 178.3(2) . . . . ?
N005 C008 C00A C00D 2.1(5) . . . . ?
C007 N005 C008 O002 -87.5(3) . . . . ?
C007 N005 C008 C00A 92.5(3) . . . . ?
C007 C00B C00J C00F -1.0(4) . . . . ?
C007 C00C C00O C00F -0.3(4) . . . . ?
C008 O002 C00L O006 -0.2(4) . . . . ?
C008 O002 C00L C00T -176.5(2) . . . . ?
C008 N005 C007 C00B 61.9(3) . . . . ?
C008 N005 C007 C00C -116.8(3) . . . . ?
C008 C00A C00D C00K 26.8(5) . . . . ?
C008 C00A C00D C00N -156.1(3) . . . . ?
C009 S001 N005 C007 64.6(2) . . . . ?
C009 S001 N005 C008 -93.6(2) . . . . ?
C009 C00E C00I C00H -0.4(4) . . . . ?
C009 C00G C00M C00H -1.4(4) . . . . ?
C00A C00D C00K C00P 177.7(3) . . . . ?
C00A C00D C00N C00R -177.8(3) . . . . ?
C00B C007 C00C C00O -0.4(4) . . . . ?
C00C C007 C00B C00J 1.1(4) . . . . ?
C00D C00K C00P C00Q -0.3(5) . . . . ?
C00D C00N C00R C00Q 0.2(5) . . . . ?
C00E C009 C00G C00M 2.2(4) . . . . ?
C00G C009 C00E C00I -1.3(4) . . . . ?
C00I C00H C00M C00G -0.3(4) . . . . ?
C00J C00F C00O C00C 0.4(4) . . . . ?
C00K C00D C00N C00R -0.5(4) . . . . ?
C00K C00P C00Q C00R 0.0(5) . . . . ?
C00L O002 C008 N005 127.0(3) . . . . ?
C00L O002 C008 C00A -53.0(4) . . . . ?
C00M C00H C00I C00E 1.2(4) . . . . ?
C00N C00D C00K C00P 0.5(4) . . . . ?
C00O C00F C00J C00B 0.3(4) . . . . ?
C00P C00Q C00R C00N 0.0(5) . . . . ?
C00S C00H C00I C00E -178.3(3) . . . . ?
C00S C00H C00M C00G 179.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
