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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_mo_210616_wt_mts_pro_0m
_database_code_depnum_ccdc_archive 'CCDC 2124868'
loop_
_audit_author_name
_audit_author_address
'Wen-Tao Wang'
;Zhejiang University
China
;
_audit_update_record             
;
2021-11-29 deposited with the CCDC.	2022-05-03 downloaded from the CCDC.
;
_audit_creation_date             2021-06-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H35 N3 O4 S'
_chemical_formula_sum            'C35 H35 N3 O4 S'
_chemical_formula_weight         593.72
_chemical_absolute_configuration ad
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.723(5)
_cell_length_b                   17.085(16)
_cell_length_c                   18.323(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3044(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.953
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1560 before and 0.0877 after correction.
The Ratio of minimum to maximum transmission is 0.7514.
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    1.296
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33500
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.263
_diffrn_reflns_theta_min         2.223
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.776
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.964
_reflns_number_gt                5900
_reflns_number_total             6635
_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 (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 
;
 Flack x determined using 2306 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.09(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         6635
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0443P)²+0.7551P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1058
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3A), C4(H4), C7(H7), C8(H8), C12(H12), C21(H21), C23(H23),
  C29(H29), C31(H31)
2.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.46792(8) 0.20261(4) 0.32459(4) 0.02944(17) Uani 1 1 d . . . . .
O1 O 0.8149(2) 0.34111(12) 0.08528(12) 0.0349(5) Uani 1 1 d . . . . .
O2 O 0.4069(3) 0.33453(15) 0.15983(12) 0.0444(6) Uani 1 1 d . . . . .
O3 O 0.3290(2) 0.22150(13) 0.30631(13) 0.0392(5) Uani 1 1 d . . . . .
O4 O 0.4998(2) 0.12328(11) 0.34148(12) 0.0390(5) Uani 1 1 d . . . . .
N1 N 0.6413(3) 0.31276(15) 0.01049(14) 0.0357(6) Uani 1 1 d . . . . .
N2 N 0.3504(3) 0.36322(15) 0.04371(14) 0.0333(6) Uani 1 1 d . . . . .
N3 N 0.5588(2) 0.22815(13) 0.25373(13) 0.0270(5) Uani 1 1 d . . . . .
H3 H 0.545283 0.278004 0.244035 0.032 Uiso 1 1 d R . . . .
C1 C 0.7545(4) 0.51324(18) 0.39396(17) 0.0379(8) Uani 1 1 d . . . . .
H1 H 0.728059 0.566594 0.397972 0.046 Uiso 1 1 calc R . . . .
C2 C 0.8104(4) 0.47649(19) 0.45254(18) 0.0410(8) Uani 1 1 d . . . . .
H2 H 0.822790 0.504129 0.497039 0.049 Uiso 1 1 calc R . . . .
C3 C 0.8498(4) 0.3975(2) 0.44738(17) 0.0368(7) Uani 1 1 d . . . . .
H3A H 0.888108 0.371915 0.488653 0.044 Uiso 1 1 calc R . . . .
C4 C 0.8335(3) 0.35748(18) 0.38368(17) 0.0317(6) Uani 1 1 d . . . . .
H4 H 0.861196 0.304240 0.380969 0.038 Uiso 1 1 calc R . . . .
C5 C 0.7758(3) 0.39413(16) 0.32139(16) 0.0266(6) Uani 1 1 d . . . . .
C6 C 0.7351(3) 0.47359(16) 0.32712(17) 0.0305(6) Uani 1 1 d . . . . .
C7 C 0.6760(4) 0.51117(17) 0.26595(18) 0.0351(7) Uani 1 1 d . . . . .
H7 H 0.645254 0.563766 0.270031 0.042 Uiso 1 1 calc R . . . .
C8 C 0.6628(3) 0.47292(17) 0.20158(17) 0.0334(7) Uani 1 1 d . . . . .
H8 H 0.623880 0.499069 0.160739 0.040 Uiso 1 1 calc R . . . .
C9 C 0.7065(3) 0.39433(16) 0.19478(15) 0.0279(6) Uani 1 1 d . . . . .
C10 C 0.7594(3) 0.35420(15) 0.25328(16) 0.0254(6) Uani 1 1 d . . . . .
C11 C 0.6952(3) 0.35812(16) 0.12206(16) 0.0292(6) Uani 1 1 d . . . . .
C12 C 0.7723(4) 0.31379(18) 0.01959(18) 0.0375(8) Uani 1 1 d . . . . .
H12 H 0.834607 0.296690 -0.017005 0.045 Uiso 1 1 calc R . . . .
C13 C 0.5902(3) 0.34115(16) 0.07641(16) 0.0301(6) Uani 1 1 d . . . . .
C14 C 0.4426(3) 0.34635(17) 0.09599(16) 0.0320(7) Uani 1 1 d . . . . .
C15 C 0.2038(4) 0.3709(2) 0.06288(19) 0.0400(8) Uani 1 1 d . . . . .
H15A H 0.190203 0.411178 0.101038 0.048 Uiso 1 1 calc R . . . .
H15B H 0.165951 0.320488 0.080374 0.048 Uiso 1 1 calc R . . . .
C16 C 0.1370(4) 0.3954(2) -0.00857(19) 0.0419(8) Uani 1 1 d . . . . .
H16A H 0.105630 0.349237 -0.036655 0.050 Uiso 1 1 calc R . . . .
H16B H 0.057612 0.430456 0.000223 0.050 Uiso 1 1 calc R . . . .
C17 C 0.2514(4) 0.4380(2) -0.04821(19) 0.0418(8) Uani 1 1 d . . . . .
H17A H 0.234040 0.439461 -0.101428 0.050 Uiso 1 1 calc R . . . .
H17B H 0.261238 0.492275 -0.029960 0.050 Uiso 1 1 calc R . . . .
C18 C 0.3776(4) 0.3900(2) -0.03091(16) 0.0367(7) Uani 1 1 d . . . . .
H18A H 0.387071 0.345322 -0.064901 0.044 Uiso 1 1 calc R . . . .
H18B H 0.462027 0.422376 -0.033122 0.044 Uiso 1 1 calc R . . . .
C19 C 0.8017(3) 0.27024(15) 0.24605(15) 0.0263(6) Uani 1 1 d . . . . .
C20 C 0.9399(3) 0.25036(17) 0.23758(16) 0.0300(6) Uani 1 1 d . . . . .
C21 C 0.9764(4) 0.17195(17) 0.23214(16) 0.0342(7) Uani 1 1 d . . . . .
H21 H 1.070611 0.158569 0.226291 0.041 Uiso 1 1 calc R . . . .
C22 C 0.8789(4) 0.11252(17) 0.23501(17) 0.0334(7) Uani 1 1 d . . . . .
C23 C 0.7424(3) 0.13275(16) 0.24205(16) 0.0313(6) Uani 1 1 d . . . . .
H23 H 0.674478 0.092812 0.242985 0.038 Uiso 1 1 calc R . . . .
C24 C 0.7023(3) 0.21103(15) 0.24783(15) 0.0270(6) Uani 1 1 d . . . . .
C25 C 1.0493(3) 0.31262(19) 0.2363(2) 0.0407(8) Uani 1 1 d . . . . .
H25A H 1.021962 0.354412 0.202646 0.061 Uiso 1 1 calc GR . . . .
H25B H 1.136423 0.289711 0.219942 0.061 Uiso 1 1 calc GR . . . .
H25C H 1.060788 0.334310 0.285424 0.061 Uiso 1 1 calc GR . . . .
C26 C 0.9208(4) 0.02801(18) 0.2294(2) 0.0450(9) Uani 1 1 d . . . . .
H26A H 0.947365 0.016214 0.179002 0.068 Uiso 1 1 calc GR . . . .
H26B H 0.843403 -0.005416 0.243638 0.068 Uiso 1 1 calc GR . . . .
H26C H 0.998915 0.018164 0.261927 0.068 Uiso 1 1 calc GR . . . .
C27 C 0.5170(3) 0.26070(16) 0.40074(16) 0.0279(6) Uani 1 1 d . . . . .
C28 C 0.5950(3) 0.22879(17) 0.45824(17) 0.0326(7) Uani 1 1 d . . . . .
C29 C 0.6142(4) 0.27511(19) 0.52026(18) 0.0381(8) Uani 1 1 d . . . . .
H29 H 0.663083 0.253678 0.560447 0.046 Uiso 1 1 calc R . . . .
C30 C 0.5653(3) 0.35020(19) 0.52557(17) 0.0372(7) Uani 1 1 d . . . . .
C31 C 0.4981(3) 0.38111(18) 0.46569(16) 0.0324(7) Uani 1 1 d . . . . .
H31 H 0.469020 0.434162 0.467650 0.039 Uiso 1 1 calc R . . . .
C32 C 0.4709(3) 0.33864(16) 0.40309(15) 0.0284(6) Uani 1 1 d . . . . .
C33 C 0.6677(4) 0.1503(2) 0.4575(2) 0.0448(8) Uani 1 1 d . . . . .
H33A H 0.599289 0.108187 0.457278 0.067 Uiso 1 1 calc GR . . . .
H33B H 0.725641 0.145627 0.501025 0.067 Uiso 1 1 calc GR . . . .
H33C H 0.725101 0.146420 0.413689 0.067 Uiso 1 1 calc GR . . . .
C34 C 0.5872(5) 0.3988(2) 0.5932(2) 0.0541(10) Uani 1 1 d . . . . .
H34A H 0.623898 0.450170 0.579477 0.081 Uiso 1 1 calc GR . . . .
H34B H 0.652608 0.372277 0.625531 0.081 Uiso 1 1 calc GR . . . .
H34C H 0.499354 0.405628 0.618659 0.081 Uiso 1 1 calc GR . . . .
C35 C 0.3953(4) 0.37988(18) 0.34212(17) 0.0358(7) Uani 1 1 d . . . . .
H35A H 0.300017 0.361287 0.340351 0.054 Uiso 1 1 calc GR . . . .
H35B H 0.440690 0.368633 0.295533 0.054 Uiso 1 1 calc GR . . . .
H35C H 0.396181 0.436449 0.350957 0.054 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O3 1.428(2) . ?
S1 O4 1.425(2) . ?
S1 N3 1.630(3) . ?
S1 C27 1.778(3) . ?
O1 C11 1.377(4) . ?
O1 C12 1.356(4) . ?
O2 C14 1.237(4) . ?
N1 C12 1.285(5) . ?
N1 C13 1.393(4) . ?
N2 C14 1.343(4) . ?
N2 C15 1.474(4) . ?
N2 C18 1.466(4) . ?
N3 H3 0.8800 . ?
N3 C24 1.429(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.357(5) . ?
C1 C6 1.412(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.405(5) . ?
C3 H3A 0.9500 . ?
C3 C4 1.362(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.418(4) . ?
C5 C6 1.418(4) . ?
C5 C10 1.431(4) . ?
C6 C7 1.414(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.355(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.414(4) . ?
C9 C10 1.373(4) . ?
C9 C11 1.473(4) . ?
C10 C19 1.498(4) . ?
C11 C13 1.351(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.482(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.520(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.515(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.510(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.395(4) . ?
C19 C24 1.400(4) . ?
C20 C21 1.389(4) . ?
C20 C25 1.504(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(5) . ?
C22 C23 1.377(5) . ?
C22 C26 1.504(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.397(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.408(4) . ?
C27 C32 1.406(4) . ?
C28 C29 1.397(4) . ?
C28 C33 1.516(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.371(5) . ?
C30 C31 1.382(4) . ?
C30 C34 1.507(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.383(4) . ?
C32 C35 1.512(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 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
O3 S1 N3 105.40(14) . . ?
O3 S1 C27 108.17(14) . . ?
O4 S1 O3 118.16(14) . . ?
O4 S1 N3 108.03(13) . . ?
O4 S1 C27 107.59(14) . . ?
N3 S1 C27 109.27(13) . . ?
C12 O1 C11 104.4(3) . . ?
C12 N1 C13 103.7(3) . . ?
C14 N2 C15 119.6(3) . . ?
C14 N2 C18 127.7(3) . . ?
C18 N2 C15 111.7(3) . . ?
S1 N3 H3 109.8 . . ?
C24 N3 S1 122.3(2) . . ?
C24 N3 H3 109.2 . . ?
C2 C1 H1 119.4 . . ?
C2 C1 C6 121.2(3) . . ?
C6 C1 H1 119.4 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0(3) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3A 119.7 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 120.9(3) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 118.3(3) . . ?
C4 C5 C10 122.4(3) . . ?
C6 C5 C10 119.3(3) . . ?
C1 C6 C5 119.1(3) . . ?
C1 C6 C7 121.6(3) . . ?
C7 C6 C5 119.3(3) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.7(3) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.4(3) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 C11 117.1(3) . . ?
C10 C9 C8 121.2(3) . . ?
C10 C9 C11 121.6(3) . . ?
C5 C10 C19 120.2(2) . . ?
C9 C10 C5 119.0(2) . . ?
C9 C10 C19 120.8(3) . . ?
O1 C11 C9 117.9(3) . . ?
C13 C11 O1 106.9(3) . . ?
C13 C11 C9 134.9(3) . . ?
O1 C12 H12 122.5 . . ?
N1 C12 O1 115.0(3) . . ?
N1 C12 H12 122.5 . . ?
N1 C13 C14 125.2(3) . . ?
C11 C13 N1 110.0(3) . . ?
C11 C13 C14 124.7(3) . . ?
O2 C14 N2 121.5(3) . . ?
O2 C14 C13 119.4(3) . . ?
N2 C14 C13 119.1(3) . . ?
N2 C15 H15A 111.1 . . ?
N2 C15 H15B 111.1 . . ?
N2 C15 C16 103.5(3) . . ?
H15A C15 H15B 109.0 . . ?
C16 C15 H15A 111.1 . . ?
C16 C15 H15B 111.1 . . ?
C15 C16 H16A 111.1 . . ?
C15 C16 H16B 111.1 . . ?
H16A C16 H16B 109.1 . . ?
C17 C16 C15 103.4(3) . . ?
C17 C16 H16A 111.1 . . ?
C17 C16 H16B 111.1 . . ?
C16 C17 H17A 111.0 . . ?
C16 C17 H17B 111.0 . . ?
H17A C17 H17B 109.0 . . ?
C18 C17 C16 103.6(3) . . ?
C18 C17 H17A 111.0 . . ?
C18 C17 H17B 111.0 . . ?
N2 C18 C17 102.6(3) . . ?
N2 C18 H18A 111.2 . . ?
N2 C18 H18B 111.2 . . ?
C17 C18 H18A 111.2 . . ?
C17 C18 H18B 111.2 . . ?
H18A C18 H18B 109.2 . . ?
C20 C19 C10 120.5(3) . . ?
C20 C19 C24 119.5(3) . . ?
C24 C19 C10 120.0(3) . . ?
C19 C20 C25 120.7(3) . . ?
C21 C20 C19 119.3(3) . . ?
C21 C20 C25 120.0(3) . . ?
C20 C21 H21 119.1 . . ?
C20 C21 C22 121.8(3) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C26 120.9(3) . . ?
C23 C22 C21 118.5(3) . . ?
C23 C22 C26 120.6(3) . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.1(3) . . ?
C24 C23 H23 119.4 . . ?
C19 C24 N3 121.9(2) . . ?
C23 C24 N3 118.3(3) . . ?
C23 C24 C19 119.8(3) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 S1 121.1(2) . . ?
C32 C27 S1 117.9(2) . . ?
C32 C27 C28 121.0(3) . . ?
C27 C28 C33 125.9(3) . . ?
C29 C28 C27 117.5(3) . . ?
C29 C28 C33 116.5(3) . . ?
C28 C29 H29 118.6 . . ?
C30 C29 C28 122.8(3) . . ?
C30 C29 H29 118.6 . . ?
C29 C30 C31 117.7(3) . . ?
C29 C30 C34 121.7(3) . . ?
C31 C30 C34 120.6(3) . . ?
C30 C31 H31 118.4 . . ?
C30 C31 C32 123.2(3) . . ?
C32 C31 H31 118.4 . . ?
C27 C32 C35 125.0(3) . . ?
C31 C32 C27 117.5(3) . . ?
C31 C32 C35 117.5(3) . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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 N3 C24 C19 -115.1(3) . . . . ?
S1 N3 C24 C23 66.4(3) . . . . ?
S1 C27 C28 C29 -171.9(2) . . . . ?
S1 C27 C28 C33 12.0(4) . . . . ?
S1 C27 C32 C31 173.8(2) . . . . ?
S1 C27 C32 C35 -6.9(4) . . . . ?
O1 C11 C13 N1 0.4(3) . . . . ?
O1 C11 C13 C14 176.1(3) . . . . ?
O3 S1 N3 C24 -173.4(2) . . . . ?
O3 S1 C27 C28 138.7(3) . . . . ?
O3 S1 C27 C32 -38.9(3) . . . . ?
O4 S1 N3 C24 -46.2(2) . . . . ?
O4 S1 C27 C28 10.0(3) . . . . ?
O4 S1 C27 C32 -167.6(2) . . . . ?
N1 C13 C14 O2 144.6(3) . . . . ?
N1 C13 C14 N2 -34.9(4) . . . . ?
N2 C15 C16 C17 -28.0(3) . . . . ?
N3 S1 C27 C28 -107.1(3) . . . . ?
N3 S1 C27 C32 75.4(3) . . . . ?
C1 C2 C3 C4 0.5(5) . . . . ?
C1 C6 C7 C8 177.6(3) . . . . ?
C2 C1 C6 C5 -0.4(5) . . . . ?
C2 C1 C6 C7 179.5(3) . . . . ?
C2 C3 C4 C5 -0.4(5) . . . . ?
C3 C4 C5 C6 -0.1(5) . . . . ?
C3 C4 C5 C10 178.9(3) . . . . ?
C4 C5 C6 C1 0.6(4) . . . . ?
C4 C5 C6 C7 -179.4(3) . . . . ?
C4 C5 C10 C9 -178.1(3) . . . . ?
C4 C5 C10 C19 1.0(4) . . . . ?
C5 C6 C7 C8 -2.4(5) . . . . ?
C5 C10 C19 C20 -78.4(4) . . . . ?
C5 C10 C19 C24 101.5(3) . . . . ?
C6 C1 C2 C3 -0.1(6) . . . . ?
C6 C5 C10 C9 0.9(4) . . . . ?
C6 C5 C10 C19 180.0(3) . . . . ?
C6 C7 C8 C9 0.8(5) . . . . ?
C7 C8 C9 C10 1.9(5) . . . . ?
C7 C8 C9 C11 -177.0(3) . . . . ?
C8 C9 C10 C5 -2.7(4) . . . . ?
C8 C9 C10 C19 178.3(3) . . . . ?
C8 C9 C11 O1 111.2(3) . . . . ?
C8 C9 C11 C13 -62.5(5) . . . . ?
C9 C10 C19 C20 100.6(4) . . . . ?
C9 C10 C19 C24 -79.5(4) . . . . ?
C9 C11 C13 N1 174.6(3) . . . . ?
C9 C11 C13 C14 -9.7(5) . . . . ?
C10 C5 C6 C1 -178.5(3) . . . . ?
C10 C5 C6 C7 1.6(4) . . . . ?
C10 C9 C11 O1 -67.6(4) . . . . ?
C10 C9 C11 C13 118.7(4) . . . . ?
C10 C19 C20 C21 179.0(3) . . . . ?
C10 C19 C20 C25 0.6(4) . . . . ?
C10 C19 C24 N3 2.4(4) . . . . ?
C10 C19 C24 C23 -179.1(3) . . . . ?
C11 O1 C12 N1 1.0(3) . . . . ?
C11 C9 C10 C5 176.1(3) . . . . ?
C11 C9 C10 C19 -3.0(5) . . . . ?
C11 C13 C14 O2 -30.4(5) . . . . ?
C11 C13 C14 N2 150.1(3) . . . . ?
C12 O1 C11 C9 -176.1(2) . . . . ?
C12 O1 C11 C13 -0.8(3) . . . . ?
C12 N1 C13 C11 0.2(3) . . . . ?
C12 N1 C13 C14 -175.5(3) . . . . ?
C13 N1 C12 O1 -0.7(4) . . . . ?
C14 N2 C15 C16 176.1(3) . . . . ?
C14 N2 C18 C17 -151.0(3) . . . . ?
C15 N2 C14 O2 2.4(4) . . . . ?
C15 N2 C14 C13 -178.2(3) . . . . ?
C15 N2 C18 C17 17.4(3) . . . . ?
C15 C16 C17 C18 39.2(3) . . . . ?
C16 C17 C18 N2 -34.5(3) . . . . ?
C18 N2 C14 O2 170.0(3) . . . . ?
C18 N2 C14 C13 -10.6(4) . . . . ?
C18 N2 C15 C16 6.7(4) . . . . ?
C19 C20 C21 C22 -0.1(5) . . . . ?
C20 C19 C24 N3 -177.7(3) . . . . ?
C20 C19 C24 C23 0.8(4) . . . . ?
C20 C21 C22 C23 1.3(5) . . . . ?
C20 C21 C22 C26 -179.7(3) . . . . ?
C21 C22 C23 C24 -1.4(5) . . . . ?
C22 C23 C24 N3 178.9(3) . . . . ?
C22 C23 C24 C19 0.4(4) . . . . ?
C24 C19 C20 C21 -0.9(4) . . . . ?
C24 C19 C20 C25 -179.3(3) . . . . ?
C25 C20 C21 C22 178.3(3) . . . . ?
C26 C22 C23 C24 179.5(3) . . . . ?
C27 S1 N3 C24 70.6(2) . . . . ?
C27 C28 C29 C30 -2.7(5) . . . . ?
C28 C27 C32 C31 -3.7(4) . . . . ?
C28 C27 C32 C35 175.6(3) . . . . ?
C28 C29 C30 C31 -1.9(5) . . . . ?
C28 C29 C30 C34 179.9(3) . . . . ?
C29 C30 C31 C32 4.0(5) . . . . ?
C30 C31 C32 C27 -1.2(5) . . . . ?
C30 C31 C32 C35 179.5(3) . . . . ?
C32 C27 C28 C29 5.6(4) . . . . ?
C32 C27 C28 C33 -170.5(3) . . . . ?
C33 C28 C29 C30 173.8(3) . . . . ?
C34 C30 C31 C32 -177.8(3) . . . . ?

_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_210824_tlf_1
_database_code_depnum_ccdc_archive 'CCDC 2124869'
loop_
_audit_author_name
_audit_author_address
'Wen-Tao Wang'
;Zhejiang University
China
;
_audit_update_record             
;
2021-11-29 deposited with the CCDC.	2022-05-03 downloaded from the CCDC.
;
_audit_creation_date             2021-08-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H29 N3 O4 S'
_chemical_formula_sum            'C31 H29 N3 O4 S'
_chemical_formula_weight         539.63
_chemical_absolute_configuration ad
_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      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.5543(5)
_cell_length_b                   30.4522(16)
_cell_length_c                   9.4819(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2758.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.926
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1538 before and 0.0598 after correction.
The Ratio of minimum to maximum transmission is 0.8883.
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    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            42157
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.145
_diffrn_reflns_theta_min         2.148
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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_standards_number         0
_reflns_Friedel_coverage         0.757
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                5626
_reflns_number_total             6095
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Flack x determined using 2286 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         6095
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0335
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0348P)²+0.5170P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0802
_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. Restrained distances
 N3-H3
 0.88 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3A), C4(H4), C7(H7), C8(H8), C12(H12), C19(H19), C21(H21),
  C24(H24), C25(H25), C27(H27), C28(H28)
3.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.74818(6) 0.64635(2) 0.43741(5) 0.02586(12) Uani 1 1 d . . . . .
O1 O 0.34257(19) 0.54606(5) 0.08019(17) 0.0360(4) Uani 1 1 d . . . . .
O2 O 0.4166(2) 0.57842(6) 0.50090(18) 0.0434(5) Uani 1 1 d . . . . .
O3 O 0.69855(18) 0.63838(5) 0.57723(16) 0.0368(4) Uani 1 1 d . . . . .
O4 O 0.89291(16) 0.63938(5) 0.40512(18) 0.0350(4) Uani 1 1 d . . . . .
N1 N 0.3362(2) 0.49470(6) 0.2477(2) 0.0396(5) Uani 1 1 d . . . . .
N2 N 0.2966(3) 0.51676(7) 0.5569(2) 0.0466(6) Uani 1 1 d . . . . .
N3 N 0.65412(19) 0.61493(6) 0.33626(18) 0.0245(4) Uani 1 1 d D . . . .
C1 C 0.2669(3) 0.75257(8) 0.1882(3) 0.0382(6) Uani 1 1 d . . . . .
H1 H 0.186037 0.765142 0.230261 0.046 Uiso 1 1 calc R . . . .
C2 C 0.3592(3) 0.77891(8) 0.1187(3) 0.0415(6) Uani 1 1 d . . . . .
H2 H 0.341097 0.809478 0.110319 0.050 Uiso 1 1 calc R . . . .
C3 C 0.4812(3) 0.76089(7) 0.0593(3) 0.0364(5) Uani 1 1 d . . . . .
H3A H 0.545336 0.779401 0.011103 0.044 Uiso 1 1 calc R . . . .
C4 C 0.5082(2) 0.71688(7) 0.0705(2) 0.0279(4) Uani 1 1 d . . . . .
H4 H 0.592404 0.705354 0.032036 0.033 Uiso 1 1 calc R . . . .
C5 C 0.4127(2) 0.68824(7) 0.1384(2) 0.0247(4) Uani 1 1 d . . . . .
C6 C 0.2897(2) 0.70667(7) 0.1987(2) 0.0303(5) Uani 1 1 d . . . . .
C7 C 0.1920(2) 0.67876(8) 0.2659(3) 0.0354(5) Uani 1 1 d . . . . .
H7 H 0.111415 0.691031 0.309380 0.042 Uiso 1 1 calc R . . . .
C8 C 0.2121(2) 0.63443(8) 0.2691(3) 0.0334(5) Uani 1 1 d . . . . .
H8 H 0.144584 0.616065 0.313010 0.040 Uiso 1 1 calc R . . . .
C9 C 0.3331(2) 0.61558(7) 0.2074(2) 0.0267(4) Uani 1 1 d . . . . .
C10 C 0.4349(2) 0.64180(7) 0.1465(2) 0.0228(4) Uani 1 1 d . . . . .
C11 C 0.3438(2) 0.56758(7) 0.2085(2) 0.0282(4) Uani 1 1 d . . . . .
C12 C 0.3388(3) 0.50259(8) 0.1157(3) 0.0416(6) Uani 1 1 d . . . . .
H12 H 0.338213 0.479889 0.046992 0.050 Uiso 1 1 calc R . . . .
C13 C 0.3400(3) 0.53619(7) 0.3100(2) 0.0310(5) Uani 1 1 d . . . . .
C14 C 0.3530(3) 0.54507(7) 0.4632(3) 0.0345(5) Uani 1 1 d . . . . .
C15 C 0.3172(5) 0.52558(11) 0.7062(3) 0.0772(12) Uani 1 1 d . . . . .
H15A H 0.399340 0.544487 0.718549 0.116 Uiso 1 1 calc GR . . . .
H15B H 0.331996 0.497836 0.756421 0.116 Uiso 1 1 calc GR . . . .
H15C H 0.234313 0.540357 0.744215 0.116 Uiso 1 1 calc GR . . . .
H3 H 0.569(3) 0.6099(13) 0.372(4) 0.093 Uiso 1 1 d DR . . . .
C16 C 0.2074(4) 0.47961(10) 0.5241(3) 0.0648(10) Uani 1 1 d . . . . .
H16A H 0.175086 0.481882 0.426296 0.097 Uiso 1 1 calc GR . . . .
H16B H 0.126569 0.479527 0.587661 0.097 Uiso 1 1 calc GR . . . .
H16C H 0.260427 0.452309 0.536162 0.097 Uiso 1 1 calc GR . . . .
C17 C 0.5694(2) 0.62255(6) 0.0930(2) 0.0218(4) Uani 1 1 d . . . . .
C18 C 0.6760(2) 0.61165(6) 0.1874(2) 0.0220(4) Uani 1 1 d . . . . .
C19 C 0.8049(2) 0.59643(7) 0.1383(2) 0.0260(4) Uani 1 1 d . . . . .
H19 H 0.876780 0.589367 0.203740 0.031 Uiso 1 1 calc R . . . .
C20 C 0.8291(2) 0.59152(7) -0.0050(2) 0.0287(5) Uani 1 1 d . . . . .
C21 C 0.7218(2) 0.60124(6) -0.0985(2) 0.0279(5) Uani 1 1 d . . . . .
H21 H 0.737200 0.597371 -0.196749 0.033 Uiso 1 1 calc R . . . .
C22 C 0.5924(2) 0.61646(6) -0.0527(2) 0.0253(4) Uani 1 1 d . . . . .
C23 C 0.7106(2) 0.70146(7) 0.3939(2) 0.0253(4) Uani 1 1 d . . . . .
C24 C 0.5945(2) 0.72160(8) 0.4531(2) 0.0324(5) Uani 1 1 d . . . . .
H24 H 0.532786 0.705572 0.512452 0.039 Uiso 1 1 calc R . . . .
C25 C 0.5699(3) 0.76565(8) 0.4240(3) 0.0373(5) Uani 1 1 d . . . . .
H25 H 0.490147 0.779637 0.463582 0.045 Uiso 1 1 calc R . . . .
C26 C 0.6591(3) 0.78951(8) 0.3386(3) 0.0370(5) Uani 1 1 d . . . . .
C27 C 0.7719(3) 0.76807(8) 0.2766(3) 0.0375(5) Uani 1 1 d . . . . .
H27 H 0.831926 0.783818 0.214758 0.045 Uiso 1 1 calc R . . . .
C28 C 0.7981(2) 0.72414(8) 0.3034(2) 0.0312(5) Uani 1 1 d . . . . .
H28 H 0.875293 0.709768 0.260221 0.037 Uiso 1 1 calc R . . . .
C29 C 0.6339(4) 0.83797(9) 0.3120(4) 0.0570(8) Uani 1 1 d . . . . .
H29A H 0.697993 0.855378 0.370170 0.086 Uiso 1 1 calc GR . . . .
H29B H 0.537018 0.845327 0.336501 0.086 Uiso 1 1 calc GR . . . .
H29C H 0.650279 0.844522 0.212186 0.086 Uiso 1 1 calc GR . . . .
C30 C 0.9684(3) 0.57430(9) -0.0569(3) 0.0446(6) Uani 1 1 d . . . . .
H30A H 1.044419 0.591134 -0.013387 0.067 Uiso 1 1 calc GR . . . .
H30B H 0.973413 0.577353 -0.159701 0.067 Uiso 1 1 calc GR . . . .
H30C H 0.977708 0.543256 -0.031346 0.067 Uiso 1 1 calc GR . . . .
C31 C 0.4801(3) 0.62791(8) -0.1576(2) 0.0362(5) Uani 1 1 d . . . . .
H31A H 0.388984 0.618271 -0.121531 0.054 Uiso 1 1 calc GR . . . .
H31B H 0.499408 0.613163 -0.247374 0.054 Uiso 1 1 calc GR . . . .
H31C H 0.478596 0.659767 -0.172247 0.054 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O3 1.4288(16) . ?
S1 O4 1.4321(17) . ?
S1 N3 1.6257(18) . ?
S1 C23 1.765(2) . ?
O1 C11 1.382(3) . ?
O1 C12 1.366(3) . ?
O2 C14 1.236(3) . ?
N1 C12 1.274(3) . ?
N1 C13 1.396(3) . ?
N2 C14 1.350(3) . ?
N2 C15 1.454(4) . ?
N2 C16 1.450(4) . ?
N3 H3 0.89(2) . ?
N3 C18 1.431(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.362(4) . ?
C1 C6 1.418(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.406(4) . ?
C3 H3A 0.9500 . ?
C3 C4 1.369(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.417(3) . ?
C5 C6 1.423(3) . ?
C5 C10 1.432(3) . ?
C6 C7 1.414(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.364(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.417(3) . ?
C9 C10 1.385(3) . ?
C9 C11 1.465(3) . ?
C10 C17 1.501(3) . ?
C11 C13 1.357(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.482(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.396(3) . ?
C17 C22 1.411(3) . ?
C18 C19 1.396(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(3) . ?
C20 C21 1.387(3) . ?
C20 C30 1.513(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(3) . ?
C22 C31 1.505(3) . ?
C23 C24 1.386(3) . ?
C23 C28 1.383(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(4) . ?
C26 C27 1.390(3) . ?
C26 C29 1.516(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(3) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 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
O3 S1 O4 119.57(10) . . ?
O3 S1 N3 105.30(9) . . ?
O3 S1 C23 108.11(10) . . ?
O4 S1 N3 108.68(10) . . ?
O4 S1 C23 106.72(10) . . ?
N3 S1 C23 108.01(9) . . ?
C12 O1 C11 104.04(17) . . ?
C12 N1 C13 104.2(2) . . ?
C14 N2 C15 118.0(2) . . ?
C14 N2 C16 126.2(2) . . ?
C16 N2 C15 115.6(2) . . ?
S1 N3 H3 112(3) . . ?
C18 N3 S1 122.85(15) . . ?
C18 N3 H3 120(3) . . ?
C2 C1 H1 119.5 . . ?
C2 C1 C6 121.0(2) . . ?
C6 C1 H1 119.5 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0(2) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 C2 120.5(2) . . ?
C4 C3 H3A 119.7 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.1(2) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 118.16(19) . . ?
C4 C5 C10 122.47(19) . . ?
C6 C5 C10 119.4(2) . . ?
C1 C6 C5 119.2(2) . . ?
C7 C6 C1 121.5(2) . . ?
C7 C6 C5 119.3(2) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.8(2) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.4(2) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 C11 117.28(19) . . ?
C10 C9 C8 120.78(19) . . ?
C10 C9 C11 121.9(2) . . ?
C5 C10 C17 119.62(18) . . ?
C9 C10 C5 119.20(19) . . ?
C9 C10 C17 121.16(18) . . ?
O1 C11 C9 117.81(19) . . ?
C13 C11 O1 106.89(18) . . ?
C13 C11 C9 134.9(2) . . ?
O1 C12 H12 122.4 . . ?
N1 C12 O1 115.2(2) . . ?
N1 C12 H12 122.4 . . ?
N1 C13 C14 125.6(2) . . ?
C11 C13 N1 109.7(2) . . ?
C11 C13 C14 124.4(2) . . ?
O2 C14 N2 122.0(2) . . ?
O2 C14 C13 118.3(2) . . ?
N2 C14 C13 119.7(2) . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C10 120.05(18) . . ?
C18 C17 C22 118.84(19) . . ?
C22 C17 C10 121.08(18) . . ?
C17 C18 N3 120.61(19) . . ?
C19 C18 N3 118.75(19) . . ?
C19 C18 C17 120.62(19) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.6(2) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C21 118.7(2) . . ?
C19 C20 C30 120.2(2) . . ?
C21 C20 C30 121.1(2) . . ?
C20 C21 H21 119.1 . . ?
C20 C21 C22 121.9(2) . . ?
C22 C21 H21 119.1 . . ?
C17 C22 C31 120.36(19) . . ?
C21 C22 C17 119.3(2) . . ?
C21 C22 C31 120.34(19) . . ?
C24 C23 S1 119.28(17) . . ?
C28 C23 S1 119.77(17) . . ?
C28 C23 C24 120.9(2) . . ?
C23 C24 H24 120.6 . . ?
C23 C24 C25 118.8(2) . . ?
C25 C24 H24 120.6 . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.3(2) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C27 118.6(2) . . ?
C25 C26 C29 120.7(3) . . ?
C27 C26 C29 120.7(2) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 121.1(2) . . ?
C28 C27 H27 119.5 . . ?
C23 C28 C27 119.1(2) . . ?
C23 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C20 C30 H30A 109.5 . . ?
C20 C30 H30B 109.5 . . ?
C20 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C22 C31 H31A 109.5 . . ?
C22 C31 H31B 109.5 . . ?
C22 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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 N3 C18 C17 -120.35(19) . . . . ?
S1 N3 C18 C19 61.0(2) . . . . ?
S1 C23 C24 C25 176.66(18) . . . . ?
S1 C23 C28 C27 -176.32(18) . . . . ?
O1 C11 C13 N1 0.0(3) . . . . ?
O1 C11 C13 C14 174.1(2) . . . . ?
O3 S1 N3 C18 -176.88(17) . . . . ?
O3 S1 C23 C24 -30.0(2) . . . . ?
O3 S1 C23 C28 148.95(18) . . . . ?
O4 S1 N3 C18 -47.64(19) . . . . ?
O4 S1 C23 C24 -159.83(17) . . . . ?
O4 S1 C23 C28 19.1(2) . . . . ?
N1 C13 C14 O2 147.4(3) . . . . ?
N1 C13 C14 N2 -32.2(4) . . . . ?
N3 S1 C23 C24 83.47(19) . . . . ?
N3 S1 C23 C28 -97.58(19) . . . . ?
N3 C18 C19 C20 178.10(19) . . . . ?
C1 C2 C3 C4 0.1(4) . . . . ?
C1 C6 C7 C8 176.8(2) . . . . ?
C2 C1 C6 C5 1.5(4) . . . . ?
C2 C1 C6 C7 -177.6(2) . . . . ?
C2 C3 C4 C5 1.7(4) . . . . ?
C3 C4 C5 C6 -1.9(3) . . . . ?
C3 C4 C5 C10 177.2(2) . . . . ?
C4 C5 C6 C1 0.3(3) . . . . ?
C4 C5 C6 C7 179.4(2) . . . . ?
C4 C5 C10 C9 -176.3(2) . . . . ?
C4 C5 C10 C17 5.5(3) . . . . ?
C5 C6 C7 C8 -2.3(4) . . . . ?
C5 C10 C17 C18 99.9(2) . . . . ?
C5 C10 C17 C22 -78.0(2) . . . . ?
C6 C1 C2 C3 -1.7(4) . . . . ?
C6 C5 C10 C9 2.8(3) . . . . ?
C6 C5 C10 C17 -175.38(19) . . . . ?
C6 C7 C8 C9 1.3(4) . . . . ?
C7 C8 C9 C10 1.9(3) . . . . ?
C7 C8 C9 C11 -176.9(2) . . . . ?
C8 C9 C10 C5 -3.9(3) . . . . ?
C8 C9 C10 C17 174.3(2) . . . . ?
C8 C9 C11 O1 115.2(2) . . . . ?
C8 C9 C11 C13 -55.9(4) . . . . ?
C9 C10 C17 C18 -78.2(3) . . . . ?
C9 C10 C17 C22 103.8(2) . . . . ?
C9 C11 C13 N1 171.8(2) . . . . ?
C9 C11 C13 C14 -14.1(4) . . . . ?
C10 C5 C6 C1 -178.9(2) . . . . ?
C10 C5 C6 C7 0.2(3) . . . . ?
C10 C9 C11 O1 -63.5(3) . . . . ?
C10 C9 C11 C13 125.3(3) . . . . ?
C10 C17 C18 N3 5.6(3) . . . . ?
C10 C17 C18 C19 -175.77(18) . . . . ?
C10 C17 C22 C21 175.80(18) . . . . ?
C10 C17 C22 C31 -1.9(3) . . . . ?
C11 O1 C12 N1 0.7(3) . . . . ?
C11 C9 C10 C5 174.77(19) . . . . ?
C11 C9 C10 C17 -7.0(3) . . . . ?
C11 C13 C14 O2 -25.8(4) . . . . ?
C11 C13 C14 N2 154.6(3) . . . . ?
C12 O1 C11 C9 -173.8(2) . . . . ?
C12 O1 C11 C13 -0.4(3) . . . . ?
C12 N1 C13 C11 0.4(3) . . . . ?
C12 N1 C13 C14 -173.6(3) . . . . ?
C13 N1 C12 O1 -0.7(3) . . . . ?
C15 N2 C14 O2 -2.4(4) . . . . ?
C15 N2 C14 C13 177.2(3) . . . . ?
C16 N2 C14 O2 172.7(3) . . . . ?
C16 N2 C14 C13 -7.7(4) . . . . ?
C17 C18 C19 C20 -0.5(3) . . . . ?
C18 C17 C22 C21 -2.2(3) . . . . ?
C18 C17 C22 C31 -179.89(19) . . . . ?
C18 C19 C20 C21 -1.2(3) . . . . ?
C18 C19 C20 C30 -179.0(2) . . . . ?
C19 C20 C21 C22 1.2(3) . . . . ?
C20 C21 C22 C17 0.5(3) . . . . ?
C20 C21 C22 C31 178.2(2) . . . . ?
C22 C17 C18 N3 -176.39(18) . . . . ?
C22 C17 C18 C19 2.2(3) . . . . ?
C23 S1 N3 C18 67.78(19) . . . . ?
C23 C24 C25 C26 -0.5(4) . . . . ?
C24 C23 C28 C27 2.6(3) . . . . ?
C24 C25 C26 C27 2.8(4) . . . . ?
C24 C25 C26 C29 -177.8(3) . . . . ?
C25 C26 C27 C28 -2.4(4) . . . . ?
C26 C27 C28 C23 -0.2(4) . . . . ?
C28 C23 C24 C25 -2.3(3) . . . . ?
C29 C26 C27 C28 178.1(3) . . . . ?
C30 C20 C21 C22 179.0(2) . . . . ?

_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_mo_220307_wwt_da_0m
_database_code_depnum_ccdc_archive 'CCDC 2157601'
loop_
_audit_author_name
_audit_author_address
'Wen-Tao Wang'
;Zhejiang University
China
;
_audit_update_record             
;
2022-03-10 deposited with the CCDC.	2022-05-03 downloaded from the CCDC.
;
_audit_creation_date             2022-03-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H38 N4 O5 S'
_chemical_formula_sum            'C42 H38 N4 O5 S'
_chemical_formula_weight         710.82
_chemical_absolute_configuration ad
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.8054(16)
_cell_length_b                   17.024(2)
_cell_length_c                   17.981(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3613.7(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9849
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.943
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1335 before and 0.0876 after correction.
The Ratio of minimum to maximum transmission is 0.7439.
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    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            56636
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.163
_diffrn_reflns_theta_min         2.064
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.796
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                7096
_reflns_number_total             7993
_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 (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 
;
 Flack x determined using 2822 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         7993
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0547P)²+0.5632P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1065
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H34C,H34D,H2} of C34A, All C(H,H) groups, All C(H,H,H,H)
  groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, {H17A,H17B,H17C} of C17, {H16A,H16B,H16C} of C16, {H9A,H9B,
  H9C} of C9, {H42A,H42B,H42C} of C42
2. Restrained distances
 N2-H2
 0.88 with sigma of 0.01
3. Others
 Sof(H33C)=Sof(H33D)=Sof(H35C)=Sof(H35D)=Sof(C34A)=Sof(H34C)=Sof(H34D)=1-FVAR(1)
 Sof(H33A)=Sof(H33B)=Sof(H35A)=Sof(H35B)=Sof(C34)=Sof(H34A)=Sof(H34B)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C33(H33A,H33B), C33(H33C,H33D), C35(H35A,H35B), C35(H35C,
 H35D), C34(H34A,H34B), C34A(H34C,H34D)
4.b Aromatic/amide H refined with riding coordinates:
 N1(H1A), C1(H1B), C2(H2A), C3(H3), C4(H4), C20(H20), C21(H21), C24(H24),
 C25(H25), C26(H26), C27(H27), C29(H29), C37(H37), C38(H38), C40(H40), C41(H41)
4.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C42(H42A,H42B,H42C)
4.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   mixed
_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 0.17662(5) 0.60086(4) 0.46111(4) 0.02424(15) Uani 1 1 d . . . . .
O1 O 0.3328(2) 0.37303(11) 0.18184(11) 0.0363(5) Uani 1 1 d . . . . .
H1 H 0.338397 0.401912 0.144142 0.055 Uiso 1 1 calc GR . . . .
O2 O 0.09762(16) 0.59409(12) 0.40104(11) 0.0294(4) Uani 1 1 d . . . . .
O3 O 0.13915(17) 0.58144(12) 0.53512(12) 0.0343(5) Uani 1 1 d . . . . .
O4 O 0.48468(16) 0.35391(11) 0.41806(11) 0.0295(4) Uani 1 1 d . . . . .
O5 O 0.3988(2) 0.51724(15) 0.58658(14) 0.0484(6) Uani 1 1 d . . . . .
N1 N 0.4947(2) 0.72999(14) 0.32956(16) 0.0358(6) Uani 1 1 d . . . . .
H1A H 0.553100 0.759551 0.341419 0.043 Uiso 1 1 calc R . . . .
N2 N 0.28656(19) 0.54681(13) 0.44322(13) 0.0243(5) Uani 1 1 d D . . . .
N3 N 0.60999(19) 0.42160(15) 0.48522(16) 0.0349(6) Uani 1 1 d . . . . .
N4 N 0.5400(2) 0.45748(16) 0.64889(15) 0.0391(7) Uani 1 1 d . . . . .
C1 C 0.2179(3) 0.70096(18) 0.25567(17) 0.0325(6) Uani 1 1 d . . . . .
H1B H 0.169024 0.657361 0.248183 0.039 Uiso 1 1 calc R . . . .
C2 C 0.1838(3) 0.77563(18) 0.23576(18) 0.0395(7) Uani 1 1 d . . . . .
H2A H 0.110414 0.783594 0.215408 0.047 Uiso 1 1 calc R . . . .
C3 C 0.2571(3) 0.84004(19) 0.24547(19) 0.0441(8) Uani 1 1 d . . . . .
H3 H 0.232574 0.890854 0.230757 0.053 Uiso 1 1 calc R . . . .
C4 C 0.3638(3) 0.83130(18) 0.27580(19) 0.0409(8) Uani 1 1 d . . . . .
H4 H 0.412895 0.874999 0.282211 0.049 Uiso 1 1 calc R . . . .
C5 C 0.3963(3) 0.75639(16) 0.29648(16) 0.0313(6) Uani 1 1 d . . . . .
C6 C 0.3252(2) 0.69015(15) 0.28695(15) 0.0261(5) Uani 1 1 d . . . . .
C7 C 0.3851(2) 0.62341(15) 0.31518(15) 0.0251(5) Uani 1 1 d . . . . .
C8 C 0.4872(3) 0.64990(16) 0.34117(17) 0.0305(6) Uani 1 1 d . . . . .
C9 C 0.5814(3) 0.6060(2) 0.3779(2) 0.0464(8) Uani 1 1 d . . . . .
H9A H 0.653991 0.629905 0.364306 0.070 Uiso 1 1 calc GR . . . .
H9B H 0.580137 0.551126 0.361616 0.070 Uiso 1 1 calc GR . . . .
H9C H 0.571734 0.608320 0.432033 0.070 Uiso 1 1 calc GR . . . .
C10 C 0.3460(2) 0.54006(15) 0.31231(15) 0.0238(5) Uani 1 1 d . . . . .
C11 C 0.3588(2) 0.49702(16) 0.24612(16) 0.0272(6) Uani 1 1 d . . . . .
C12 C 0.3210(2) 0.41897(15) 0.24420(16) 0.0270(6) Uani 1 1 d . . . . .
C13 C 0.2750(2) 0.38210(15) 0.30658(16) 0.0260(6) Uani 1 1 d . . . . .
C14 C 0.2639(2) 0.42511(15) 0.37219(15) 0.0234(5) Uani 1 1 d . . . . .
C15 C 0.2984(2) 0.50406(15) 0.37457(15) 0.0230(5) Uani 1 1 d . . . . .
C16 C 0.4132(3) 0.53123(17) 0.17787(18) 0.0397(8) Uani 1 1 d . . . . .
H16A H 0.472322 0.495539 0.159911 0.059 Uiso 1 1 calc GR . . . .
H16B H 0.447006 0.582194 0.190147 0.059 Uiso 1 1 calc GR . . . .
H16C H 0.355839 0.538283 0.139057 0.059 Uiso 1 1 calc GR . . . .
C17 C 0.2421(3) 0.29693(17) 0.30137(18) 0.0362(7) Uani 1 1 d . . . . .
H17A H 0.209791 0.279785 0.348879 0.054 Uiso 1 1 calc GR . . . .
H17B H 0.309269 0.265333 0.289988 0.054 Uiso 1 1 calc GR . . . .
H17C H 0.185760 0.290186 0.261844 0.054 Uiso 1 1 calc GR . . . .
C18 C 0.2270(2) 0.38503(14) 0.44204(15) 0.0229(5) Uani 1 1 d . . . . .
C19 C 0.3089(2) 0.36192(14) 0.49272(15) 0.0237(5) Uani 1 1 d . . . . .
C20 C 0.2792(2) 0.32443(16) 0.56004(16) 0.0264(6) Uani 1 1 d . . . . .
H20 H 0.336725 0.308356 0.593684 0.032 Uiso 1 1 calc R . . . .
C21 C 0.1676(2) 0.31116(16) 0.57700(16) 0.0274(6) Uani 1 1 d . . . . .
H21 H 0.148312 0.285629 0.622249 0.033 Uiso 1 1 calc R . . . .
C22 C 0.0808(2) 0.33523(14) 0.52757(15) 0.0243(5) Uani 1 1 d . . . . .
C23 C 0.1101(2) 0.37210(14) 0.45939(16) 0.0232(5) Uani 1 1 d . . . . .
C24 C 0.0221(2) 0.39682(17) 0.41092(16) 0.0291(6) Uani 1 1 d . . . . .
H24 H 0.040105 0.420284 0.364470 0.035 Uiso 1 1 calc R . . . .
C25 C -0.0894(2) 0.38677(17) 0.43124(18) 0.0335(7) Uani 1 1 d . . . . .
H25 H -0.147697 0.403904 0.398659 0.040 Uiso 1 1 calc R . . . .
C26 C -0.1183(2) 0.35176(16) 0.49906(19) 0.0327(6) Uani 1 1 d . . . . .
H26 H -0.195714 0.345459 0.512103 0.039 Uiso 1 1 calc R . . . .
C27 C -0.0354(2) 0.32655(16) 0.54671(18) 0.0294(6) Uani 1 1 d . . . . .
H27 H -0.055648 0.303144 0.592790 0.035 Uiso 1 1 calc R . . . .
C28 C 0.4291(2) 0.38099(15) 0.48037(15) 0.0249(6) Uani 1 1 d . . . . .
C29 C 0.5920(2) 0.38155(18) 0.42628(19) 0.0343(7) Uani 1 1 d . . . . .
H29 H 0.649662 0.371764 0.390628 0.041 Uiso 1 1 calc R . . . .
C30 C 0.5037(2) 0.42234(16) 0.52092(16) 0.0279(6) Uani 1 1 d . . . . .
C31 C 0.4774(2) 0.46938(17) 0.58836(17) 0.0310(6) Uani 1 1 d . . . . .
C32 C 0.5159(3) 0.49715(19) 0.71994(18) 0.0394(7) Uani 1 1 d . . . . .
H32A H 0.435386 0.490713 0.734139 0.047 Uiso 1 1 calc R . . . .
H32B H 0.533674 0.553886 0.716923 0.047 Uiso 1 1 calc R . . . .
C33 C 0.5929(3) 0.4562(2) 0.77460(19) 0.0404(7) Uani 1 1 d . . . . .
H33A H 0.666039 0.484302 0.778223 0.048 Uiso 0.552(9) 1 calc R . P A 1
H33B H 0.557502 0.455140 0.824514 0.048 Uiso 0.552(9) 1 calc R . P A 1
H33C H 0.552230 0.413462 0.800775 0.048 Uiso 0.448(9) 1 calc R . P A 2
H33D H 0.622793 0.493650 0.811823 0.048 Uiso 0.448(9) 1 calc R . P A 2
C35 C 0.6253(4) 0.3951(3) 0.6583(2) 0.0688(14) Uani 1 1 d . . . . .
H35A H 0.702507 0.413824 0.646164 0.083 Uiso 0.552(9) 1 calc R . P A 1
H35B H 0.607431 0.348255 0.627806 0.083 Uiso 0.552(9) 1 calc R . P A 1
H35C H 0.675077 0.391042 0.614154 0.083 Uiso 0.448(9) 1 calc R . P A 2
H35D H 0.589080 0.343504 0.667454 0.083 Uiso 0.448(9) 1 calc R . P A 2
C36 C 0.2248(2) 0.69898(15) 0.46440(17) 0.0282(6) Uani 1 1 d . . . . .
C37 C 0.3220(3) 0.71758(18) 0.5040(2) 0.0453(8) Uani 1 1 d . . . . .
H37 H 0.364547 0.677744 0.528263 0.054 Uiso 1 1 calc R . . . .
C38 C 0.3558(3) 0.79560(19) 0.5075(3) 0.0544(11) Uani 1 1 d . . . . .
H38 H 0.422623 0.808729 0.534143 0.065 Uiso 1 1 calc R . . . .
C39 C 0.2949(3) 0.85464(17) 0.4732(2) 0.0384(8) Uani 1 1 d . . . . .
C40 C 0.1971(3) 0.83480(17) 0.43524(18) 0.0342(7) Uani 1 1 d . . . . .
H40 H 0.153395 0.874882 0.412270 0.041 Uiso 1 1 calc R . . . .
C41 C 0.1620(2) 0.75726(17) 0.43021(16) 0.0306(6) Uani 1 1 d . . . . .
H41 H 0.095177 0.744257 0.403439 0.037 Uiso 1 1 calc R . . . .
C42 C 0.3341(3) 0.93899(19) 0.4765(3) 0.0612(12) Uani 1 1 d . . . . .
H42A H 0.362332 0.954958 0.427500 0.092 Uiso 1 1 calc GR . . . .
H42B H 0.394855 0.943987 0.513274 0.092 Uiso 1 1 calc GR . . . .
H42C H 0.270456 0.972767 0.490731 0.092 Uiso 1 1 calc GR . . . .
C34 C 0.6108(5) 0.3771(3) 0.7481(4) 0.0415(18) Uani 0.552(9) 1 d . . P A 1
H34A H 0.544872 0.342862 0.758363 0.050 Uiso 0.552(9) 1 calc R . P A 1
H34B H 0.679969 0.353392 0.769662 0.050 Uiso 0.552(9) 1 calc R . P A 1
C34A C 0.6902(7) 0.4226(5) 0.7254(4) 0.040(2) Uani 0.448(9) 1 d . . P A 2
H34C H 0.745980 0.463658 0.712207 0.049 Uiso 0.448(9) 1 calc R . P A 2
H34D H 0.729554 0.378500 0.750347 0.049 Uiso 0.448(9) 1 calc R . P A 2
H2 H 0.310(3) 0.531(2) 0.4873(12) 0.049 Uiso 1 1 d DR . . . .


_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 O2 1.432(2) . ?
S1 O3 1.441(2) . ?
S1 N2 1.623(2) . ?
S1 C36 1.765(3) . ?
O1 H1 0.8400 . ?
O1 C12 1.374(3) . ?
O4 C28 1.378(3) . ?
O4 C29 1.359(4) . ?
O5 C31 1.235(3) . ?
N1 H1A 0.8800 . ?
N1 C5 1.380(4) . ?
N1 C8 1.382(4) . ?
N2 C15 1.440(3) . ?
N2 H2 0.881(13) . ?
N3 C29 1.278(4) . ?
N3 C30 1.410(4) . ?
N4 C31 1.331(4) . ?
N4 C32 1.473(4) . ?
N4 C35 1.474(4) . ?
C1 H1B 0.9500 . ?
C1 C2 1.381(4) . ?
C1 C6 1.398(4) . ?
C2 H2A 0.9500 . ?
C2 C3 1.408(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(4) . ?
C5 C6 1.416(4) . ?
C6 C7 1.431(4) . ?
C7 C8 1.369(4) . ?
C7 C10 1.493(4) . ?
C8 C9 1.493(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.406(4) . ?
C10 C15 1.395(4) . ?
C11 C12 1.402(4) . ?
C11 C16 1.503(4) . ?
C12 C13 1.395(4) . ?
C13 C14 1.395(4) . ?
C13 C17 1.504(4) . ?
C14 C15 1.405(4) . ?
C14 C18 1.494(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.386(4) . ?
C18 C23 1.432(3) . ?
C19 C20 1.413(4) . ?
C19 C28 1.472(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.371(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.417(4) . ?
C22 C23 1.420(4) . ?
C22 C27 1.422(4) . ?
C23 C24 1.420(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.376(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.400(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.369(4) . ?
C27 H27 0.9500 . ?
C28 C30 1.343(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.486(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.509(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 H33C 0.9900 . ?
C33 H33D 0.9900 . ?
C33 C34 1.443(6) . ?
C33 C34A 1.559(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 H35C 0.9900 . ?
C35 H35D 0.9900 . ?
C35 C34 1.652(8) . ?
C35 C34A 1.503(8) . ?
C36 C37 1.387(4) . ?
C36 C41 1.383(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.388(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.381(5) . ?
C39 C40 1.383(5) . ?
C39 C42 1.510(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.387(4) . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?

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
O2 S1 O3 118.58(12) . . ?
O2 S1 N2 109.01(12) . . ?
O2 S1 C36 108.14(13) . . ?
O3 S1 N2 107.36(12) . . ?
O3 S1 C36 106.55(13) . . ?
N2 S1 C36 106.60(12) . . ?
C12 O1 H1 109.5 . . ?
C29 O4 C28 103.9(2) . . ?
C5 N1 H1A 125.3 . . ?
C5 N1 C8 109.4(2) . . ?
C8 N1 H1A 125.3 . . ?
S1 N2 H2 104(3) . . ?
C15 N2 S1 122.27(18) . . ?
C15 N2 H2 126(2) . . ?
C29 N3 C30 103.5(2) . . ?
C31 N4 C32 122.1(2) . . ?
C31 N4 C35 125.7(3) . . ?
C32 N4 C35 111.3(3) . . ?
C2 C1 H1B 120.3 . . ?
C2 C1 C6 119.3(3) . . ?
C6 C1 H1B 120.3 . . ?
C1 C2 H2A 119.8 . . ?
C1 C2 C3 120.3(3) . . ?
C3 C2 H2A 119.8 . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.8(3) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 121.3 . . ?
C3 C4 C5 117.3(3) . . ?
C5 C4 H4 121.3 . . ?
N1 C5 C4 130.5(3) . . ?
N1 C5 C6 107.0(2) . . ?
C4 C5 C6 122.5(3) . . ?
C1 C6 C5 118.7(3) . . ?
C1 C6 C7 134.0(3) . . ?
C5 C6 C7 107.3(3) . . ?
C6 C7 C10 126.2(2) . . ?
C8 C7 C6 107.1(2) . . ?
C8 C7 C10 126.6(2) . . ?
N1 C8 C9 120.8(3) . . ?
C7 C8 N1 109.2(3) . . ?
C7 C8 C9 129.9(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C7 119.5(2) . . ?
C15 C10 C7 121.0(2) . . ?
C15 C10 C11 119.6(2) . . ?
C10 C11 C16 122.3(2) . . ?
C12 C11 C10 118.7(2) . . ?
C12 C11 C16 118.9(3) . . ?
O1 C12 C11 121.8(3) . . ?
O1 C12 C13 116.1(2) . . ?
C13 C12 C11 122.0(3) . . ?
C12 C13 C17 119.0(2) . . ?
C14 C13 C12 118.7(2) . . ?
C14 C13 C17 122.3(2) . . ?
C13 C14 C15 120.1(2) . . ?
C13 C14 C18 119.9(2) . . ?
C15 C14 C18 119.7(2) . . ?
C10 C15 N2 120.3(2) . . ?
C10 C15 C14 120.8(2) . . ?
C14 C15 N2 118.8(2) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C14 118.6(2) . . ?
C19 C18 C23 119.1(2) . . ?
C23 C18 C14 122.3(2) . . ?
C18 C19 C20 121.2(2) . . ?
C18 C19 C28 120.7(2) . . ?
C20 C19 C28 117.9(2) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.3(2) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.5(3) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C23 119.6(2) . . ?
C21 C22 C27 121.0(3) . . ?
C23 C22 C27 119.3(3) . . ?
C22 C23 C18 119.4(2) . . ?
C24 C23 C18 121.7(3) . . ?
C24 C23 C22 118.9(2) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(3) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.2(3) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H26 119.9 . . ?
C22 C27 H27 119.8 . . ?
C26 C27 C22 120.3(3) . . ?
C26 C27 H27 119.8 . . ?
O4 C28 C19 120.5(2) . . ?
C30 C28 O4 107.7(2) . . ?
C30 C28 C19 131.7(3) . . ?
O4 C29 H29 122.3 . . ?
N3 C29 O4 115.5(3) . . ?
N3 C29 H29 122.3 . . ?
N3 C30 C31 124.2(2) . . ?
C28 C30 N3 109.4(3) . . ?
C28 C30 C31 126.0(2) . . ?
O5 C31 N4 122.6(3) . . ?
O5 C31 C30 119.4(3) . . ?
N4 C31 C30 118.0(2) . . ?
N4 C32 H32A 111.0 . . ?
N4 C32 H32B 111.0 . . ?
N4 C32 C33 103.7(2) . . ?
H32A C32 H32B 109.0 . . ?
C33 C32 H32A 111.0 . . ?
C33 C32 H32B 111.0 . . ?
C32 C33 H33A 110.2 . . ?
C32 C33 H33B 110.2 . . ?
C32 C33 H33C 110.9 . . ?
C32 C33 H33D 110.9 . . ?
C32 C33 C34A 104.1(4) . . ?
H33A C33 H33B 108.5 . . ?
H33C C33 H33D 109.0 . . ?
C34 C33 C32 107.7(3) . . ?
C34 C33 H33A 110.2 . . ?
C34 C33 H33B 110.2 . . ?
C34A C33 H33C 110.9 . . ?
C34A C33 H33D 110.9 . . ?
N4 C35 H35A 111.8 . . ?
N4 C35 H35B 111.8 . . ?
N4 C35 H35C 111.3 . . ?
N4 C35 H35D 111.3 . . ?
N4 C35 C34 100.1(3) . . ?
N4 C35 C34A 102.4(4) . . ?
H35A C35 H35B 109.5 . . ?
H35C C35 H35D 109.2 . . ?
C34 C35 H35A 111.8 . . ?
C34 C35 H35B 111.8 . . ?
C34A C35 H35C 111.3 . . ?
C34A C35 H35D 111.3 . . ?
C37 C36 S1 120.0(2) . . ?
C41 C36 S1 119.4(2) . . ?
C41 C36 C37 120.5(3) . . ?
C36 C37 H37 120.7 . . ?
C36 C37 C38 118.6(3) . . ?
C38 C37 H37 120.7 . . ?
C37 C38 H38 119.1 . . ?
C39 C38 C37 121.8(3) . . ?
C39 C38 H38 119.1 . . ?
C38 C39 C40 118.5(3) . . ?
C38 C39 C42 121.0(3) . . ?
C40 C39 C42 120.5(3) . . ?
C39 C40 H40 119.5 . . ?
C39 C40 C41 121.0(3) . . ?
C41 C40 H40 119.5 . . ?
C36 C41 C40 119.6(3) . . ?
C36 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C33 C34 C35 99.5(4) . . ?
C33 C34 H34A 111.9 . . ?
C33 C34 H34B 111.9 . . ?
C35 C34 H34A 111.9 . . ?
C35 C34 H34B 111.9 . . ?
H34A C34 H34B 109.6 . . ?
C33 C34A H34C 111.5 . . ?
C33 C34A H34D 111.5 . . ?
C35 C34A C33 101.2(5) . . ?
C35 C34A H34C 111.5 . . ?
C35 C34A H34D 111.5 . . ?
H34C C34A H34D 109.3 . . ?

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 N2 C15 C10 87.1(3) . . . . ?
S1 N2 C15 C14 -94.6(3) . . . . ?
S1 C36 C37 C38 -178.0(3) . . . . ?
S1 C36 C41 C40 177.4(2) . . . . ?
O1 C12 C13 C14 178.2(2) . . . . ?
O1 C12 C13 C17 -0.2(4) . . . . ?
O2 S1 N2 C15 3.0(2) . . . . ?
O2 S1 C36 C37 -163.4(3) . . . . ?
O2 S1 C36 C41 19.6(3) . . . . ?
O3 S1 N2 C15 132.6(2) . . . . ?
O3 S1 C36 C37 68.1(3) . . . . ?
O3 S1 C36 C41 -108.9(2) . . . . ?
O4 C28 C30 N3 -0.7(3) . . . . ?
O4 C28 C30 C31 172.9(3) . . . . ?
N1 C5 C6 C1 178.7(3) . . . . ?
N1 C5 C6 C7 -0.3(3) . . . . ?
N2 S1 C36 C37 -46.4(3) . . . . ?
N2 S1 C36 C41 136.7(2) . . . . ?
N3 C30 C31 O5 122.4(3) . . . . ?
N3 C30 C31 N4 -57.9(4) . . . . ?
N4 C32 C33 C34 -28.4(4) . . . . ?
N4 C32 C33 C34A 24.0(4) . . . . ?
N4 C35 C34 C33 -38.1(5) . . . . ?
N4 C35 C34A C33 39.0(6) . . . . ?
C1 C2 C3 C4 -0.9(5) . . . . ?
C1 C6 C7 C8 -178.0(3) . . . . ?
C1 C6 C7 C10 5.4(5) . . . . ?
C2 C1 C6 C5 -0.7(4) . . . . ?
C2 C1 C6 C7 177.9(3) . . . . ?
C2 C3 C4 C5 0.0(5) . . . . ?
C3 C4 C5 N1 -178.0(3) . . . . ?
C3 C4 C5 C6 0.6(5) . . . . ?
C4 C5 C6 C1 -0.2(4) . . . . ?
C4 C5 C6 C7 -179.2(3) . . . . ?
C5 N1 C8 C7 0.7(4) . . . . ?
C5 N1 C8 C9 -178.6(3) . . . . ?
C5 C6 C7 C8 0.7(3) . . . . ?
C5 C6 C7 C10 -175.8(3) . . . . ?
C6 C1 C2 C3 1.3(5) . . . . ?
C6 C7 C8 N1 -0.8(3) . . . . ?
C6 C7 C8 C9 178.4(3) . . . . ?
C6 C7 C10 C11 79.8(4) . . . . ?
C6 C7 C10 C15 -100.9(3) . . . . ?
C7 C10 C11 C12 -179.6(2) . . . . ?
C7 C10 C11 C16 1.5(4) . . . . ?
C7 C10 C15 N2 -0.4(4) . . . . ?
C7 C10 C15 C14 -178.6(2) . . . . ?
C8 N1 C5 C4 178.5(3) . . . . ?
C8 N1 C5 C6 -0.2(3) . . . . ?
C8 C7 C10 C11 -96.0(4) . . . . ?
C8 C7 C10 C15 83.3(4) . . . . ?
C10 C7 C8 N1 175.7(3) . . . . ?
C10 C7 C8 C9 -5.1(5) . . . . ?
C10 C11 C12 O1 -178.7(3) . . . . ?
C10 C11 C12 C13 -2.3(4) . . . . ?
C11 C10 C15 N2 178.9(2) . . . . ?
C11 C10 C15 C14 0.6(4) . . . . ?
C11 C12 C13 C14 1.6(4) . . . . ?
C11 C12 C13 C17 -176.7(3) . . . . ?
C12 C13 C14 C15 0.2(4) . . . . ?
C12 C13 C14 C18 -173.3(2) . . . . ?
C13 C14 C15 N2 -179.6(2) . . . . ?
C13 C14 C15 C10 -1.4(4) . . . . ?
C13 C14 C18 C19 97.8(3) . . . . ?
C13 C14 C18 C23 -84.3(3) . . . . ?
C14 C18 C19 C20 179.4(2) . . . . ?
C14 C18 C19 C28 3.9(4) . . . . ?
C14 C18 C23 C22 -178.6(2) . . . . ?
C14 C18 C23 C24 0.0(4) . . . . ?
C15 C10 C11 C12 1.2(4) . . . . ?
C15 C10 C11 C16 -177.7(3) . . . . ?
C15 C14 C18 C19 -75.8(3) . . . . ?
C15 C14 C18 C23 102.2(3) . . . . ?
C16 C11 C12 O1 0.3(4) . . . . ?
C16 C11 C12 C13 176.6(3) . . . . ?
C17 C13 C14 C15 178.5(3) . . . . ?
C17 C13 C14 C18 5.0(4) . . . . ?
C18 C14 C15 N2 -6.1(3) . . . . ?
C18 C14 C15 C10 172.2(2) . . . . ?
C18 C19 C20 C21 -0.9(4) . . . . ?
C18 C19 C28 O4 -60.3(3) . . . . ?
C18 C19 C28 C30 120.5(3) . . . . ?
C18 C23 C24 C25 -176.8(3) . . . . ?
C19 C18 C23 C22 -0.7(4) . . . . ?
C19 C18 C23 C24 177.9(2) . . . . ?
C19 C20 C21 C22 -0.4(4) . . . . ?
C19 C28 C30 N3 178.5(3) . . . . ?
C19 C28 C30 C31 -7.9(5) . . . . ?
C20 C19 C28 O4 124.0(3) . . . . ?
C20 C19 C28 C30 -55.1(4) . . . . ?
C20 C21 C22 C23 1.1(4) . . . . ?
C20 C21 C22 C27 -175.8(3) . . . . ?
C21 C22 C23 C18 -0.6(4) . . . . ?
C21 C22 C23 C24 -179.2(2) . . . . ?
C21 C22 C27 C26 178.5(3) . . . . ?
C22 C23 C24 C25 1.7(4) . . . . ?
C23 C18 C19 C20 1.4(4) . . . . ?
C23 C18 C19 C28 -174.0(2) . . . . ?
C23 C22 C27 C26 1.6(4) . . . . ?
C23 C24 C25 C26 -0.6(5) . . . . ?
C24 C25 C26 C27 -0.1(4) . . . . ?
C25 C26 C27 C22 -0.4(4) . . . . ?
C27 C22 C23 C18 176.4(2) . . . . ?
C27 C22 C23 C24 -2.2(4) . . . . ?
C28 O4 C29 N3 0.3(3) . . . . ?
C28 C19 C20 C21 174.7(3) . . . . ?
C28 C30 C31 O5 -50.3(4) . . . . ?
C28 C30 C31 N4 129.3(3) . . . . ?
C29 O4 C28 C19 -179.0(2) . . . . ?
C29 O4 C28 C30 0.3(3) . . . . ?
C29 N3 C30 C28 0.9(3) . . . . ?
C29 N3 C30 C31 -172.9(3) . . . . ?
C30 N3 C29 O4 -0.7(3) . . . . ?
C31 N4 C32 C33 170.4(3) . . . . ?
C31 N4 C35 C34 -146.6(4) . . . . ?
C31 N4 C35 C34A 164.9(5) . . . . ?
C32 N4 C31 O5 3.8(5) . . . . ?
C32 N4 C31 C30 -175.8(3) . . . . ?
C32 N4 C35 C34 22.7(4) . . . . ?
C32 N4 C35 C34A -25.9(6) . . . . ?
C32 C33 C34 C35 40.9(5) . . . . ?
C32 C33 C34A C35 -39.7(5) . . . . ?
C35 N4 C31 O5 172.0(4) . . . . ?
C35 N4 C31 C30 -7.6(5) . . . . ?
C35 N4 C32 C33 0.7(4) . . . . ?
C36 S1 N2 C15 -113.5(2) . . . . ?
C36 C37 C38 C39 0.5(6) . . . . ?
C37 C36 C41 C40 0.4(5) . . . . ?
C37 C38 C39 C40 0.7(6) . . . . ?
C37 C38 C39 C42 -178.9(4) . . . . ?
C38 C39 C40 C41 -1.3(5) . . . . ?
C39 C40 C41 C36 0.8(5) . . . . ?
C41 C36 C37 C38 -1.1(5) . . . . ?
C42 C39 C40 C41 178.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
