# Electronic Supplementary Material (ESI) for Materials Horizons.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_a
_audit_block_doi                 10.5517/ccdc.csd.cc261rst
_database_code_depnum_ccdc_archive 'CCDC 2027486'
loop_
_audit_author_name
_audit_author_address
'Yu Tian'
;Tianjin University
China
;
_audit_update_record             
;
2020-09-05 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_audit_creation_date             2020-05-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H22 N2 S3, C Cl2'
_chemical_formula_sum            'C37 H24 Cl2 N2 S3'
_chemical_formula_weight         663.66
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.9381(4)
_cell_length_b                   7.91274(10)
_cell_length_c                   18.0152(2)
_cell_angle_alpha                90
_cell_angle_beta                 126.4255(12)
_cell_angle_gamma                90
_cell_volume                     3089.79(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4421
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.816
_cell_measurement_theta_min      4.9140
_shelx_estimated_absorpt_T_max   0.689
_shelx_estimated_absorpt_T_min   0.584
_exptl_absorpt_coefficient_mu    4.023
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5642
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.070
_diffrn_reflns_theta_max         67.070
_diffrn_reflns_theta_min         4.079
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2572
_reflns_number_total             2768
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.00171(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2768
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0488
_refine_ls_restrained_S_all      1.056
_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)+(0.0784P)²+3.3316P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1374
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Cl1-C19
 1.76 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C19) \\sim Ueq, Uanis(Cl1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Cl1) = Uanis(Cl1A)
4. Others
 Sof(Cl1A)=1-FVAR(1)
 Sof(Cl1)=FVAR(1)
 Fixed Sof: C19(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C15(H15), C16(H16),
 C17(H17), C18(H18)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.5000 0.52107(10) 0.2500 0.0483(3) Uani 1 2 d S T P . .
S2 S 0.27343(3) -0.33873(8) 0.23070(5) 0.0556(2) Uani 1 1 d . . . . .
N1 N 0.35314(7) -0.0459(2) 0.24292(12) 0.0388(4) Uani 1 1 d . . . . .
C1 C 0.47317(8) 0.2025(3) 0.25022(12) 0.0333(4) Uani 1 1 d . . . . .
C2 C 0.45410(9) 0.3669(3) 0.25092(14) 0.0376(5) Uani 1 1 d . . . . .
C3 C 0.40313(10) 0.3968(3) 0.25119(16) 0.0430(5) Uani 1 1 d . . . . .
H3 H 0.3911 0.5064 0.2523 0.052 Uiso 1 1 calc R . . . .
C4 C 0.37113(9) 0.2603(3) 0.24986(15) 0.0428(5) Uani 1 1 d . . . . .
H4 H 0.3372 0.2777 0.2504 0.051 Uiso 1 1 calc R . . . .
C5 C 0.38899(9) 0.0953(3) 0.24776(14) 0.0376(5) Uani 1 1 d . . . . .
C6 C 0.43959(8) 0.0650(3) 0.24844(13) 0.0351(4) Uani 1 1 d . . . . .
H6 H 0.4513 -0.0452 0.2477 0.042 Uiso 1 1 calc R . . . .
C7 C 0.28052(11) 0.0192(3) 0.07812(15) 0.0462(5) Uani 1 1 d . . . . .
H7 H 0.3079 0.0999 0.0844 0.055 Uiso 1 1 calc R . . . .
C8 C 0.22528(12) -0.0077(4) -0.00779(17) 0.0554(6) Uani 1 1 d . . . . .
H8 H 0.2165 0.0525 -0.0587 0.067 Uiso 1 1 calc R . . . .
C9 C 0.18346(12) -0.1228(4) -0.01808(18) 0.0610(7) Uani 1 1 d . . . . .
H9 H 0.1457 -0.1379 -0.0752 0.073 Uiso 1 1 calc R . . . .
C10 C 0.19788(11) -0.2157(3) 0.05698(19) 0.0563(7) Uani 1 1 d . . . . .
H10 H 0.1696 -0.2934 0.0502 0.068 Uiso 1 1 calc R . . . .
C11 C 0.25404(10) -0.1948(3) 0.14247(16) 0.0426(5) Uani 1 1 d . . . . .
C12 C 0.29591(9) -0.0723(3) 0.15536(14) 0.0372(5) Uani 1 1 d . . . . .
C13 C 0.36184(9) -0.0896(3) 0.32612(14) 0.0371(5) Uani 1 1 d . . . . .
C14 C 0.32678(10) -0.2171(3) 0.32856(16) 0.0435(5) Uani 1 1 d . . . . .
C15 C 0.33553(12) -0.2569(4) 0.41050(19) 0.0592(7) Uani 1 1 d . . . . .
H15 H 0.3107 -0.3385 0.4105 0.071 Uiso 1 1 calc R . . . .
C16 C 0.38026(14) -0.1782(4) 0.49172(19) 0.0644(7) Uani 1 1 d . . . . .
H16 H 0.3861 -0.2069 0.5465 0.077 Uiso 1 1 calc R . . . .
C17 C 0.41645(12) -0.0558(4) 0.49090(17) 0.0574(7) Uani 1 1 d . . . . .
H17 H 0.4473 -0.0030 0.5456 0.069 Uiso 1 1 calc R . . . .
C18 C 0.40704(10) -0.0112(3) 0.40889(15) 0.0479(5) Uani 1 1 d . . . . .
H18 H 0.4314 0.0727 0.4093 0.057 Uiso 1 1 calc R . . . .
C19 C 0.4808(5) 0.5575(13) 0.4968(8) 0.131(4) Uani 0.5 1 d D U . . .
Cl1 Cl 0.4953(2) 0.3515(5) 0.5480(3) 0.1403(10) Uani 0.560(4) 1 d D U . A 1
Cl1A Cl 0.4591(3) 0.4103(6) 0.5123(4) 0.1403(10) Uani 0.440(4) 1 d . . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C2 1.744(2) . ?
S1 C2 1.744(2) 2_655 ?
S2 C11 1.764(2) . ?
S2 C14 1.758(2) . ?
N1 C5 1.445(3) . ?
N1 C12 1.421(3) . ?
N1 C13 1.416(3) . ?
C1 C1 1.450(4) 2_655 ?
C1 C2 1.401(3) . ?
C1 C6 1.403(3) . ?
C2 C3 1.396(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.373(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.400(3) . ?
C5 C6 1.377(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.386(3) . ?
C7 C12 1.395(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.373(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.377(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.386(3) . ?
C11 C12 1.398(3) . ?
C13 C14 1.400(3) . ?
C13 C18 1.391(3) . ?
C14 C15 1.386(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.374(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.380(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.388(3) . ?
C18 H18 0.9300 . ?
C19 C19 1.331(18) 5_666 ?
C19 Cl1 1.798(12) . ?
C19 Cl1 1.485(14) 5_666 ?
C19 Cl1A 1.740(14) 5_666 ?
C19 Cl1A 1.404(14) . ?
Cl1 C19 1.485(14) 5_666 ?
Cl1A C19 1.740(14) 5_666 ?

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
C2 S1 C2 91.24(14) . 2_655 ?
C14 S2 C11 100.29(11) . . ?
C12 N1 C5 115.22(17) . . ?
C13 N1 C5 116.15(17) . . ?
C13 N1 C12 121.84(16) . . ?
C2 C1 C1 111.84(11) . 2_655 ?
C2 C1 C6 119.03(17) . . ?
C6 C1 C1 129.12(11) . 2_655 ?
C1 C2 S1 112.54(14) . . ?
C3 C2 S1 125.87(17) . . ?
C3 C2 C1 121.58(19) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.4(2) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.78(18) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 N1 119.64(17) . . ?
C6 C5 N1 119.22(19) . . ?
C6 C5 C4 121.13(19) . . ?
C1 C6 H6 120.5 . . ?
C5 C6 C1 119.08(19) . . ?
C5 C6 H6 120.5 . . ?
C8 C7 H7 119.3 . . ?
C8 C7 C12 121.4(2) . . ?
C12 C7 H7 119.3 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.2(2) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.4(2) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.9(2) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 S2 117.93(19) . . ?
C10 C11 C12 120.5(2) . . ?
C12 C11 S2 121.34(17) . . ?
C7 C12 N1 120.98(19) . . ?
C7 C12 C11 117.5(2) . . ?
C11 C12 N1 121.5(2) . . ?
C14 C13 N1 121.26(19) . . ?
C18 C13 N1 120.99(19) . . ?
C18 C13 C14 117.7(2) . . ?
C13 C14 S2 121.87(17) . . ?
C15 C14 S2 117.66(19) . . ?
C15 C14 C13 120.4(2) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.2(2) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 120.5 . . ?
C15 C16 C17 119.0(2) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.4(2) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 H18 119.4 . . ?
C17 C18 C13 121.2(2) . . ?
C17 C18 H18 119.4 . . ?
C19 C19 Cl1 54.2(9) 5_666 . ?
C19 C19 Cl1 79.2(12) 5_666 5_666 ?
C19 C19 Cl1A 79.0(11) 5_666 . ?
C19 C19 Cl1A 52.4(10) 5_666 5_666 ?
Cl1 C19 Cl1 133.4(6) 5_666 . ?
Cl1A C19 Cl1A 131.4(6) . 5_666 ?
C19 Cl1 C19 46.6(6) 5_666 . ?
C19 Cl1A C19 48.6(6) . 5_666 ?

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 C2 C3 C4 178.57(16) . . . . ?
S2 C11 C12 N1 -7.0(3) . . . . ?
S2 C11 C12 C7 170.53(16) . . . . ?
S2 C14 C15 C16 174.1(2) . . . . ?
N1 C5 C6 C1 178.01(17) . . . . ?
N1 C13 C14 S2 3.9(3) . . . . ?
N1 C13 C14 C15 -179.3(2) . . . . ?
N1 C13 C18 C17 -178.9(2) . . . . ?
C1 C1 C2 S1 0.5(3) 2_655 . . . ?
C1 C1 C2 C3 179.8(2) 2_655 . . . ?
C1 C1 C6 C5 -178.9(2) 2_655 . . . ?
C1 C2 C3 C4 -0.6(3) . . . . ?
C2 S1 C2 C1 -0.20(10) 2_655 . . . ?
C2 S1 C2 C3 -179.5(2) 2_655 . . . ?
C2 C1 C6 C5 -0.2(3) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C3 C4 C5 N1 -177.7(2) . . . . ?
C3 C4 C5 C6 1.0(3) . . . . ?
C4 C5 C6 C1 -0.7(3) . . . . ?
C5 N1 C12 C7 8.1(3) . . . . ?
C5 N1 C12 C11 -174.45(18) . . . . ?
C5 N1 C13 C14 175.87(18) . . . . ?
C5 N1 C13 C18 -6.3(3) . . . . ?
C6 C1 C2 S1 -178.38(14) . . . . ?
C6 C1 C2 C3 0.9(3) . . . . ?
C7 C8 C9 C10 -2.4(4) . . . . ?
C8 C7 C12 N1 178.9(2) . . . . ?
C8 C7 C12 C11 1.4(3) . . . . ?
C8 C9 C10 C11 -0.3(4) . . . . ?
C9 C10 C11 S2 -171.2(2) . . . . ?
C9 C10 C11 C12 3.5(4) . . . . ?
C10 C11 C12 N1 178.5(2) . . . . ?
C10 C11 C12 C7 -3.9(3) . . . . ?
C11 S2 C14 C13 -27.2(2) . . . . ?
C11 S2 C14 C15 155.99(19) . . . . ?
C12 N1 C5 C4 74.7(2) . . . . ?
C12 N1 C5 C6 -104.1(2) . . . . ?
C12 N1 C13 C14 26.1(3) . . . . ?
C12 N1 C13 C18 -156.1(2) . . . . ?
C12 C7 C8 C9 1.8(4) . . . . ?
C13 N1 C5 C4 -77.1(2) . . . . ?
C13 N1 C5 C6 104.2(2) . . . . ?
C13 N1 C12 C7 158.1(2) . . . . ?
C13 N1 C12 C11 -24.4(3) . . . . ?
C13 C14 C15 C16 -2.8(4) . . . . ?
C14 S2 C11 C10 -156.76(18) . . . . ?
C14 S2 C11 C12 28.6(2) . . . . ?
C14 C13 C18 C17 -1.0(3) . . . . ?
C14 C15 C16 C17 0.8(4) . . . . ?
C15 C16 C17 C18 1.0(4) . . . . ?
C16 C17 C18 C13 -0.9(4) . . . . ?
C18 C13 C14 S2 -173.95(17) . . . . ?
C18 C13 C14 C15 2.8(3) . . . . ?
Cl1 C19 Cl1 C19 -0.002(3) 5_666 . . 5_666 ?
Cl1A C19 Cl1A C19 0.003(2) 5_666 . . 5_666 ?

_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_ty-ml-yelow-20190517
_audit_block_doi                 10.5517/ccdc.csd.cc261rwx
_database_code_depnum_ccdc_archive 'CCDC 2027489'
loop_
_audit_author_name
_audit_author_address
'Yu Tian'
;Tianjin University
China
;
_audit_update_record             
;
2020-09-05 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_audit_creation_date             2020-04-25
_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         'C Cl2, 2(C36 H22 N2 O S2)'
_chemical_formula_sum            'C73 H46 Cl2 N4 O2 S4'
_chemical_formula_weight         1210.28
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H22 O1 N2 S2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.3600(2)
_cell_length_b                   14.8334(2)
_cell_length_c                   14.02980(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.7910(10)
_cell_angle_gamma                90
_cell_volume                     2902.30(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12696
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.0670
_cell_measurement_theta_min      4.3480
_shelx_estimated_absorpt_T_max   0.809
_shelx_estimated_absorpt_T_min   0.681
_exptl_absorpt_coefficient_mu    2.774
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            gray
_exptl_crystal_colour_primary    gray
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            20229
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.047
_diffrn_reflns_theta_max         67.047
_diffrn_reflns_theta_min         4.351
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1975
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  32.00   1.00    4.07    --  -41.12  57.00  30.00   62
  2  ω    -82.00  36.00   1.00    4.07    --  -41.12  19.00   0.00  118
  3  ω    -89.00  -6.00   1.00    4.07    --  -41.12 125.00  60.00   83
  4  ω     47.00  83.00   1.00    4.07    --   41.12-122.00 -38.00   36
  5  ω     21.00  92.00   1.00    4.07    --   41.12  37.00  30.00   71
  6  ω    101.00 173.00   1.00   16.27    --  105.32 125.00  60.00   72
  7  ω     58.00 178.00   1.00   16.27    --  105.32  15.00 150.00  120
  8  ω     33.00  59.00   1.00   16.27    --  105.32 -30.00 -90.00   26
  9  ω    127.00 173.00   1.00   16.27    --  105.32 125.00 -60.00   46
 10  ω     24.00  88.00   1.00   16.27    --  105.32 -94.00-150.00   64
 11  ω     95.00 123.00   1.00   16.27    --  105.32 125.00 -60.00   28
 12  ω     33.00  98.00   1.00   16.27    --  105.32 -94.00  60.00   65
 13  ω    125.00 176.00   1.00   16.27    --  105.32 125.00   0.00   51
 14  ω     69.00 115.00   1.00   16.27    --  105.32-125.00-180.00   46
 15  ω     64.00 114.00   1.00   16.27    --  105.32-122.00 -38.00   50
 16  ω     77.00 126.00   1.00   16.27    --  105.32 -30.00 -90.00   49
 17  ω     34.00 117.00   1.00   16.27    --  105.32 -45.00  30.00   83
 18  ω     82.00 178.00   1.00   16.27    --  105.32  45.00 -60.00   96
 19  ω     29.00  97.00   1.00   16.27    --  105.32 -94.00   0.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0036870000
_diffrn_orient_matrix_UB_12      0.1031953000
_diffrn_orient_matrix_UB_13      0.0127848000
_diffrn_orient_matrix_UB_21      -0.1103788000
_diffrn_orient_matrix_UB_22      0.0032495000
_diffrn_orient_matrix_UB_23      -0.0248434000
_diffrn_orient_matrix_UB_31      0.0016929000
_diffrn_orient_matrix_UB_32      -0.0113375000
_diffrn_orient_matrix_UB_33      0.1095575000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4674
_reflns_number_total             5182
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (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         0.588
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.0096(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5182
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0538
_refine_ls_restrained_S_all      1.055
_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)+(0.0804P)²+1.5001P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1540
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Cl1-C37
 1.76 with sigma of 0.02
3. Others
 Fixed Sof: C37(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28), C33(H33), C34(H34), C35(H35), C36(H36)
;
_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
Cl1 Cl 0.42804(17) 0.44483(16) 0.5277(2) 0.2037(9) Uani 1 1 d D . . . .
C37 C 0.5000(12) 0.4668(8) 0.4676(9) 0.184(7) Uani 0.5 1 d D . P . .
S1 S 1.15827(5) 0.68099(6) 0.57715(5) 0.0742(3) Uani 1 1 d . . . . .
S2 S 0.28160(6) 0.67638(5) 0.36341(6) 0.0737(3) Uani 1 1 d . . . . .
O1 O 0.71740(11) 0.70145(12) 0.03771(10) 0.0500(4) Uani 1 1 d . . . . .
N1 N 1.00209(12) 0.67935(13) 0.38149(14) 0.0475(4) Uani 1 1 d . . . . .
N2 N 0.42175(12) 0.69375(12) 0.22986(14) 0.0454(4) Uani 1 1 d . . . . .
C1 C 0.83427(14) 0.68369(14) 0.29364(15) 0.0400(4) Uani 1 1 d . . . . .
H1 H 0.816535 0.681881 0.353187 0.048 Uiso 1 1 calc R . . . .
C2 C 0.93011(14) 0.68019(14) 0.29031(16) 0.0433(5) Uani 1 1 d . . . . .
C3 C 0.95723(15) 0.68163(15) 0.20131(17) 0.0483(5) Uani 1 1 d . . . . .
H3 H 1.021952 0.678548 0.201493 0.058 Uiso 1 1 calc R . . . .
C4 C 0.89004(16) 0.68755(16) 0.11287(16) 0.0484(5) Uani 1 1 d . . . . .
H4 H 0.907819 0.688137 0.053322 0.058 Uiso 1 1 calc R . . . .
C5 C 0.79466(15) 0.69257(14) 0.11730(14) 0.0409(4) Uani 1 1 d . . . . .
C6 C 0.76571(14) 0.68997(13) 0.20539(14) 0.0369(4) Uani 1 1 d . . . . .
C7 C 0.66255(14) 0.69582(13) 0.17839(14) 0.0379(4) Uani 1 1 d . . . . .
C8 C 0.63729(15) 0.70295(16) 0.07669(15) 0.0447(5) Uani 1 1 d . . . . .
C9 C 0.54339(17) 0.7103(2) 0.02312(16) 0.0588(6) Uani 1 1 d . . . . .
H9 H 0.528150 0.715846 -0.044868 0.071 Uiso 1 1 calc R . . . .
C10 C 0.47359(16) 0.70909(19) 0.07546(17) 0.0569(6) Uani 1 1 d . . . . .
H10 H 0.409597 0.714705 0.042170 0.068 Uiso 1 1 calc R . . . .
C11 C 0.49673(14) 0.69960(15) 0.17747(16) 0.0444(5) Uani 1 1 d . . . . .
C12 C 0.59078(14) 0.69384(13) 0.23025(15) 0.0391(4) Uani 1 1 d . . . . .
H12 H 0.605926 0.688793 0.298277 0.047 Uiso 1 1 calc R . . . .
C13 C 1.00215(18) 0.84306(17) 0.36804(18) 0.0559(6) Uani 1 1 d . . . . .
H13 H 0.954083 0.838915 0.310576 0.067 Uiso 1 1 calc R . . . .
C14 C 1.0355(2) 0.9273(2) 0.4025(2) 0.0712(7) Uani 1 1 d . . . . .
H14 H 1.009123 0.978740 0.368702 0.085 Uiso 1 1 calc R . . . .
C15 C 1.1074(2) 0.9351(2) 0.4865(2) 0.0799(9) Uani 1 1 d . . . . .
H15 H 1.130885 0.991418 0.509570 0.096 Uiso 1 1 calc R . . . .
C16 C 1.1441(2) 0.8580(2) 0.5358(2) 0.0707(8) Uani 1 1 d . . . . .
H16 H 1.192838 0.862994 0.592562 0.085 Uiso 1 1 calc R . . . .
C17 C 1.11062(15) 0.77322(19) 0.50349(16) 0.0535(6) Uani 1 1 d . . . . .
C18 C 1.03848(14) 0.76440(16) 0.41692(15) 0.0457(5) Uani 1 1 d . . . . .
C19 C 1.04862(14) 0.59685(16) 0.41174(16) 0.0465(5) Uani 1 1 d . . . . .
C20 C 1.12489(16) 0.59132(19) 0.49517(16) 0.0538(6) Uani 1 1 d . . . . .
C21 C 1.1726(2) 0.5096(2) 0.51910(19) 0.0687(8) Uani 1 1 d . . . . .
H21 H 1.225483 0.507159 0.572301 0.082 Uiso 1 1 calc R . . . .
C22 C 1.1433(2) 0.4326(2) 0.4659(2) 0.0692(8) Uani 1 1 d . . . . .
H22 H 1.176603 0.378846 0.482184 0.083 Uiso 1 1 calc R . . . .
C23 C 1.0644(2) 0.43618(19) 0.3885(2) 0.0634(7) Uani 1 1 d . . . . .
H23 H 1.041796 0.383789 0.354329 0.076 Uiso 1 1 calc R . . . .
C24 C 1.01825(17) 0.51740(17) 0.36090(18) 0.0539(6) Uani 1 1 d . . . . .
H24 H 0.965786 0.518911 0.307209 0.065 Uiso 1 1 calc R . . . .
C25 C 0.41507(18) 0.85838(17) 0.2302(2) 0.0587(6) Uani 1 1 d . . . . .
H25 H 0.460785 0.860628 0.193101 0.070 Uiso 1 1 calc R . . . .
C26 C 0.3783(2) 0.93754(19) 0.2578(2) 0.0745(8) Uani 1 1 d . . . . .
H26 H 0.400320 0.992414 0.239762 0.089 Uiso 1 1 calc R . . . .
C27 C 0.3103(2) 0.9369(2) 0.3109(2) 0.0795(9) Uani 1 1 d . . . . .
H27 H 0.285448 0.990638 0.328359 0.095 Uiso 1 1 calc R . . . .
C28 C 0.2790(2) 0.8558(2) 0.3382(2) 0.0693(7) Uani 1 1 d . . . . .
H28 H 0.231848 0.854687 0.373500 0.083 Uiso 1 1 calc R . . . .
C29 C 0.31655(16) 0.77560(16) 0.31391(16) 0.0500(5) Uani 1 1 d . . . . .
C30 C 0.38448(14) 0.77529(14) 0.25719(15) 0.0430(5) Uani 1 1 d . . . . .
C31 C 0.37154(14) 0.61114(15) 0.22369(16) 0.0445(5) Uani 1 1 d . . . . .
C32 C 0.30292(16) 0.59685(16) 0.27832(17) 0.0506(5) Uani 1 1 d . . . . .
C33 C 0.2533(2) 0.51625(19) 0.2710(2) 0.0667(7) Uani 1 1 d . . . . .
H33 H 0.206305 0.508529 0.305851 0.080 Uiso 1 1 calc R . . . .
C34 C 0.2722(2) 0.4478(2) 0.2132(3) 0.0796(9) Uani 1 1 d . . . . .
H34 H 0.239169 0.393489 0.209482 0.095 Uiso 1 1 calc R . . . .
C35 C 0.3408(2) 0.4600(2) 0.1605(3) 0.0784(8) Uani 1 1 d . . . . .
H35 H 0.354472 0.413523 0.121480 0.094 Uiso 1 1 calc R . . . .
C36 C 0.38946(18) 0.54083(18) 0.1653(2) 0.0623(6) Uani 1 1 d . . . . .
H36 H 0.435073 0.548273 0.128728 0.075 Uiso 1 1 calc R . . . .


_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
Cl1 C37 1.516(13) . ?
Cl1 C37 1.661(15) 3_666 ?
C37 C37 1.34(2) 3_666 ?
S1 C17 1.752(3) . ?
S1 C20 1.749(3) . ?
S2 C29 1.751(2) . ?
S2 C32 1.756(3) . ?
O1 C5 1.380(2) . ?
O1 C8 1.387(3) . ?
N1 C2 1.440(3) . ?
N1 C18 1.410(3) . ?
N1 C19 1.410(3) . ?
N2 C11 1.444(3) . ?
N2 C30 1.412(3) . ?
N2 C31 1.414(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.389(3) . ?
C1 C6 1.389(3) . ?
C2 C3 1.394(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.381(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(3) . ?
C5 C6 1.395(3) . ?
C6 C7 1.442(3) . ?
C7 C8 1.390(3) . ?
C7 C12 1.396(3) . ?
C8 C9 1.383(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.377(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.397(3) . ?
C11 C12 1.379(3) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.383(4) . ?
C13 C18 1.390(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.375(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.374(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.383(4) . ?
C17 C18 1.402(3) . ?
C19 C20 1.402(3) . ?
C19 C24 1.393(3) . ?
C20 C21 1.393(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.374(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.371(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.385(4) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.381(4) . ?
C25 C30 1.391(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.362(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.370(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.381(4) . ?
C29 C30 1.398(3) . ?
C31 C32 1.401(3) . ?
C31 C36 1.387(3) . ?
C32 C33 1.383(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.367(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.377(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.381(4) . ?
C36 H36 0.9300 . ?

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
C37 Cl1 C37 49.7(6) . 3_666 ?
Cl1 C37 Cl1 130.3(6) . 3_666 ?
C37 C37 Cl1 70.8(10) 3_666 . ?
C37 C37 Cl1 59.5(11) 3_666 3_666 ?
C20 S1 C17 101.46(11) . . ?
C29 S2 C32 100.49(11) . . ?
C5 O1 C8 105.36(15) . . ?
C18 N1 C2 115.63(17) . . ?
C18 N1 C19 124.13(18) . . ?
C19 N1 C2 117.58(18) . . ?
C30 N2 C11 117.62(17) . . ?
C30 N2 C31 122.56(17) . . ?
C31 N2 C11 116.89(18) . . ?
C2 C1 H1 121.0 . . ?
C2 C1 C6 118.02(19) . . ?
C6 C1 H1 121.0 . . ?
C1 C2 N1 118.51(19) . . ?
C1 C2 C3 121.34(19) . . ?
C3 C2 N1 120.08(19) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.4(2) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 121.7 . . ?
C3 C4 C5 116.7(2) . . ?
C5 C4 H4 121.7 . . ?
O1 C5 C4 125.48(19) . . ?
O1 C5 C6 111.56(17) . . ?
C4 C5 C6 122.95(19) . . ?
C1 C6 C5 119.59(18) . . ?
C1 C6 C7 134.73(19) . . ?
C5 C6 C7 105.67(17) . . ?
C8 C7 C6 105.94(18) . . ?
C8 C7 C12 119.48(18) . . ?
C12 C7 C6 134.57(18) . . ?
O1 C8 C7 111.45(18) . . ?
C9 C8 O1 125.45(19) . . ?
C9 C8 C7 123.1(2) . . ?
C8 C9 H9 121.7 . . ?
C10 C9 C8 116.7(2) . . ?
C10 C9 H9 121.7 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.5(2) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 N2 120.23(19) . . ?
C12 C11 N2 118.46(19) . . ?
C12 C11 C10 121.3(2) . . ?
C7 C12 H12 121.0 . . ?
C11 C12 C7 117.96(19) . . ?
C11 C12 H12 121.0 . . ?
C14 C13 H13 119.1 . . ?
C14 C13 C18 121.9(2) . . ?
C18 C13 H13 119.1 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.7(3) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 H16 119.0 . . ?
C15 C16 C17 122.0(2) . . ?
C17 C16 H16 119.0 . . ?
C16 C17 S1 117.42(19) . . ?
C16 C17 C18 119.7(2) . . ?
C18 C17 S1 122.8(2) . . ?
C13 C18 N1 120.86(19) . . ?
C13 C18 C17 117.5(2) . . ?
C17 C18 N1 121.6(2) . . ?
C20 C19 N1 121.5(2) . . ?
C24 C19 N1 120.81(19) . . ?
C24 C19 C20 117.7(2) . . ?
C19 C20 S1 122.80(19) . . ?
C21 C20 S1 117.45(19) . . ?
C21 C20 C19 119.6(3) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.5(2) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.1(3) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.3(3) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 H24 119.3 . . ?
C23 C24 C19 121.5(2) . . ?
C23 C24 H24 119.3 . . ?
C26 C25 H25 119.7 . . ?
C26 C25 C30 120.7(3) . . ?
C30 C25 H25 119.7 . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.3(3) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 H27 120.5 . . ?
C26 C27 C28 119.0(3) . . ?
C28 C27 H27 120.5 . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 120.9(3) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 S2 117.4(2) . . ?
C28 C29 C30 120.6(2) . . ?
C30 C29 S2 121.86(18) . . ?
C25 C30 N2 121.3(2) . . ?
C25 C30 C29 117.4(2) . . ?
C29 C30 N2 121.22(19) . . ?
C32 C31 N2 120.8(2) . . ?
C36 C31 N2 121.6(2) . . ?
C36 C31 C32 117.6(2) . . ?
C31 C32 S2 121.97(18) . . ?
C33 C32 S2 117.4(2) . . ?
C33 C32 C31 120.5(2) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 121.0(3) . . ?
C34 C33 H33 119.5 . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.3(3) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.4(3) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 H36 119.4 . . ?
C35 C36 C31 121.2(3) . . ?
C35 C36 H36 119.4 . . ?

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
C37 Cl1 C37 Cl1 -0.001(2) 3_666 . . 3_666 ?
S1 C17 C18 N1 -2.5(3) . . . . ?
S1 C17 C18 C13 175.98(17) . . . . ?
S1 C20 C21 C22 171.7(2) . . . . ?
S2 C29 C30 N2 5.8(3) . . . . ?
S2 C29 C30 C25 -173.20(17) . . . . ?
S2 C32 C33 C34 -174.0(2) . . . . ?
O1 C5 C6 C1 -178.26(18) . . . . ?
O1 C5 C6 C7 1.2(2) . . . . ?
O1 C8 C9 C10 179.0(2) . . . . ?
N1 C2 C3 C4 -176.3(2) . . . . ?
N1 C19 C20 S1 8.7(3) . . . . ?
N1 C19 C20 C21 -176.1(2) . . . . ?
N1 C19 C24 C23 178.7(2) . . . . ?
N2 C11 C12 C7 177.39(18) . . . . ?
N2 C31 C32 S2 -4.7(3) . . . . ?
N2 C31 C32 C33 179.2(2) . . . . ?
N2 C31 C36 C35 179.3(2) . . . . ?
C1 C2 C3 C4 0.7(3) . . . . ?
C1 C6 C7 C8 178.4(2) . . . . ?
C1 C6 C7 C12 -3.1(4) . . . . ?
C2 N1 C18 C13 3.2(3) . . . . ?
C2 N1 C18 C17 -178.31(19) . . . . ?
C2 N1 C19 C20 174.72(18) . . . . ?
C2 N1 C19 C24 -7.1(3) . . . . ?
C2 C1 C6 C5 0.0(3) . . . . ?
C2 C1 C6 C7 -179.3(2) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
C3 C4 C5 O1 178.0(2) . . . . ?
C3 C4 C5 C6 -1.4(3) . . . . ?
C4 C5 C6 C1 1.2(3) . . . . ?
C4 C5 C6 C7 -179.3(2) . . . . ?
C5 O1 C8 C7 0.4(2) . . . . ?
C5 O1 C8 C9 -179.5(2) . . . . ?
C5 C6 C7 C8 -0.9(2) . . . . ?
C5 C6 C7 C12 177.5(2) . . . . ?
C6 C1 C2 N1 176.18(18) . . . . ?
C6 C1 C2 C3 -0.9(3) . . . . ?
C6 C7 C8 O1 0.4(2) . . . . ?
C6 C7 C8 C9 -179.8(2) . . . . ?
C6 C7 C12 C11 -178.6(2) . . . . ?
C7 C8 C9 C10 -0.9(4) . . . . ?
C8 O1 C5 C4 179.6(2) . . . . ?
C8 O1 C5 C6 -1.0(2) . . . . ?
C8 C7 C12 C11 -0.3(3) . . . . ?
C8 C9 C10 C11 -0.9(4) . . . . ?
C9 C10 C11 N2 -176.7(2) . . . . ?
C9 C10 C11 C12 2.0(4) . . . . ?
C10 C11 C12 C7 -1.4(3) . . . . ?
C11 N2 C30 C25 3.4(3) . . . . ?
C11 N2 C30 C29 -175.53(19) . . . . ?
C11 N2 C31 C32 174.91(19) . . . . ?
C11 N2 C31 C36 -3.8(3) . . . . ?
C12 C7 C8 O1 -178.37(18) . . . . ?
C12 C7 C8 C9 1.5(3) . . . . ?
C13 C14 C15 C16 -1.0(5) . . . . ?
C14 C13 C18 N1 178.7(2) . . . . ?
C14 C13 C18 C17 0.2(4) . . . . ?
C14 C15 C16 C17 -0.1(5) . . . . ?
C15 C16 C17 S1 -176.1(2) . . . . ?
C15 C16 C17 C18 1.3(4) . . . . ?
C16 C17 C18 N1 -179.8(2) . . . . ?
C16 C17 C18 C13 -1.3(3) . . . . ?
C17 S1 C20 C19 -22.1(2) . . . . ?
C17 S1 C20 C21 162.64(19) . . . . ?
C18 N1 C2 C1 -92.5(2) . . . . ?
C18 N1 C2 C3 84.6(3) . . . . ?
C18 N1 C19 C20 14.0(3) . . . . ?
C18 N1 C19 C24 -167.8(2) . . . . ?
C18 C13 C14 C15 0.9(4) . . . . ?
C19 N1 C2 C1 105.1(2) . . . . ?
C19 N1 C2 C3 -77.8(3) . . . . ?
C19 N1 C18 C13 164.3(2) . . . . ?
C19 N1 C18 C17 -17.3(3) . . . . ?
C19 C20 C21 C22 -3.7(4) . . . . ?
C20 S1 C17 C16 -163.58(19) . . . . ?
C20 S1 C17 C18 19.1(2) . . . . ?
C20 C19 C24 C23 -3.1(3) . . . . ?
C20 C21 C22 C23 -1.0(4) . . . . ?
C21 C22 C23 C24 3.7(4) . . . . ?
C22 C23 C24 C19 -1.6(4) . . . . ?
C24 C19 C20 S1 -169.51(17) . . . . ?
C24 C19 C20 C21 5.6(3) . . . . ?
C25 C26 C27 C28 0.8(5) . . . . ?
C26 C25 C30 N2 -179.7(2) . . . . ?
C26 C25 C30 C29 -0.8(3) . . . . ?
C26 C27 C28 C29 1.1(5) . . . . ?
C27 C28 C29 S2 173.2(2) . . . . ?
C27 C28 C29 C30 -2.8(4) . . . . ?
C28 C29 C30 N2 -178.5(2) . . . . ?
C28 C29 C30 C25 2.6(3) . . . . ?
C29 S2 C32 C31 26.6(2) . . . . ?
C29 S2 C32 C33 -157.2(2) . . . . ?
C30 N2 C11 C10 -85.9(3) . . . . ?
C30 N2 C11 C12 95.3(2) . . . . ?
C30 N2 C31 C32 -24.9(3) . . . . ?
C30 N2 C31 C36 156.4(2) . . . . ?
C30 C25 C26 C27 -0.9(4) . . . . ?
C31 N2 C11 C10 75.2(3) . . . . ?
C31 N2 C11 C12 -103.5(2) . . . . ?
C31 N2 C30 C25 -156.6(2) . . . . ?
C31 N2 C30 C29 24.5(3) . . . . ?
C31 C32 C33 C34 2.3(4) . . . . ?
C32 S2 C29 C28 157.0(2) . . . . ?
C32 S2 C29 C30 -27.1(2) . . . . ?
C32 C31 C36 C35 0.6(4) . . . . ?
C32 C33 C34 C35 -1.0(5) . . . . ?
C33 C34 C35 C36 -0.5(5) . . . . ?
C34 C35 C36 C31 0.7(5) . . . . ?
C36 C31 C32 S2 174.04(19) . . . . ?
C36 C31 C32 C33 -2.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.508
_oxdiff_exptl_absorpt_empirical_full_min 0.468
####################################################################### 
# 
# 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_ty-dbt-pe-2-20200610
_audit_block_doi                 10.5517/ccdc.csd.cc261rtv
_database_code_depnum_ccdc_archive 'CCDC 2027487'
loop_
_audit_author_name
_audit_author_address
'Yu Tian'
;Tianjin University
China
;
_audit_update_record             
;
2020-09-05 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_audit_creation_date             2020-06-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C18 H11 N S1.5)'
_chemical_formula_sum            'C36 H22 N2 S3'
_chemical_formula_weight         578.73
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H22 N2 S3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           26
_space_group_name_H-M_alt        'P m c 21'
_space_group_name_Hall           'P 2c -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'

_cell_length_a                   28.6595(5)
_cell_length_b                   8.9864(2)
_cell_length_c                   13.6296(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3510.24(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5286
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.7710
_cell_measurement_theta_min      4.9050
_shelx_estimated_absorpt_T_max   0.817
_shelx_estimated_absorpt_T_min   0.643
_exptl_absorpt_coefficient_mu    2.109
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12006
_diffrn_reflns_point_group_measured_fraction_full 0.926
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        67.053
_diffrn_reflns_theta_max         67.053
_diffrn_reflns_theta_min         4.629
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1975
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00  32.00   1.00   26.10    --  -41.12  37.00 -90.00   94
  2  ω     21.00  77.00   1.00   26.10    --   41.12  37.00  30.00   56
  3  ω     24.00  75.00   1.00   26.10    --   41.12  57.00 -60.00   51
  4  ω    143.00 169.00   1.00  104.40    --  105.32  61.00 -90.00   26
  5  ω     76.00 177.00   1.00  104.40    --  105.32  61.00  90.00  101
  6  ω    119.00 175.00   1.00  104.40    --  105.32  61.00 -30.00   56
  7  ω     24.00  84.00   1.00  104.40    --  105.32 -94.00 -90.00   60
  8  ω    132.00 171.00   1.00  104.40    --  105.32 125.00 -30.00   39
  9  ω     77.00 104.00   1.00  104.40    --  105.32  61.00 -30.00   27
 10  ω     83.00 108.00   1.00  104.40    --  105.32  45.00   0.00   25
 11  ω    131.00 175.00   1.00  104.40    --  105.32  45.00   0.00   44
 12  ω    107.00 138.00   1.00  104.40    --  105.32  61.00 -90.00   31
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0720380000
_diffrn_orient_matrix_UB_12      -0.0142761000
_diffrn_orient_matrix_UB_13      -0.1240452000
_diffrn_orient_matrix_UB_21      0.0363948000
_diffrn_orient_matrix_UB_22      -0.0507639000
_diffrn_orient_matrix_UB_23      0.0108431000
_diffrn_orient_matrix_UB_31      -0.0791956000
_diffrn_orient_matrix_UB_32      -0.0103583000
_diffrn_orient_matrix_UB_33      0.1177958000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.767
_reflns_Friedel_fraction_full    0.845
_reflns_Friedel_fraction_max     0.845
_reflns_number_gt                5269
_reflns_number_total             5935
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (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         0.243
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 
;
 Flack x determined using 1987 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.080(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         5935
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0570
_refine_ls_restrained_S_all      1.034
_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)+(0.0876P)²+1.4403P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1593
_refine_ls_wR_factor_ref         0.1656
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C17(H17), C18(H18), C1'(H1'), C2'(H2'), C3'(H3'), C4'(H4'), C9'(H9'),
  C10'(H10'), C11'(H11'), C12'(H12'), C14'(H14'), C15'(H15'), C18'(H18')
;
_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
C1 C 0.7190(2) 0.5028(9) 0.1466(5) 0.0764(16) Uani 1 1 d . . . . .
H1 H 0.7420 0.5428 0.1063 0.092 Uiso 1 1 calc R . . . .
C2 C 0.7102(2) 0.3538(8) 0.1432(5) 0.0786(16) Uani 1 1 d . . . . .
H2 H 0.7270 0.2931 0.1007 0.094 Uiso 1 1 calc R . . . .
C3 C 0.6770(2) 0.2944(8) 0.2021(5) 0.0808(17) Uani 1 1 d . . . . .
H3 H 0.6704 0.1932 0.1985 0.097 Uiso 1 1 calc R . . . .
C4 C 0.6524(2) 0.3842(7) 0.2684(4) 0.0680(14) Uani 1 1 d . . . . .
H4 H 0.6303 0.3412 0.3095 0.082 Uiso 1 1 calc R . . . .
C5 C 0.66059(16) 0.5381(6) 0.2739(4) 0.0521(11) Uani 1 1 d . . . . .
C6 C 0.69395(17) 0.5972(7) 0.2098(4) 0.0610(12) Uani 1 1 d . . . . .
C7 C 0.65251(17) 0.7677(5) 0.3724(4) 0.0559(12) Uani 1 1 d . . . . .
C8 C 0.68440(19) 0.8499(6) 0.3161(4) 0.0626(13) Uani 1 1 d . . . . .
C9 C 0.7024(2) 0.9835(7) 0.3503(6) 0.0775(17) Uani 1 1 d . . . . .
H9 H 0.7258 1.0318 0.3152 0.093 Uiso 1 1 calc R . . . .
C10 C 0.6860(3) 1.0438(8) 0.4352(6) 0.089(2) Uani 1 1 d . . . . .
H10 H 0.6965 1.1366 0.4556 0.107 Uiso 1 1 calc R . . . .
C11 C 0.6537(3) 0.9674(8) 0.4907(6) 0.091(2) Uani 1 1 d . . . . .
H11 H 0.6429 1.0083 0.5491 0.109 Uiso 1 1 calc R . . . .
C12 C 0.6376(2) 0.8306(7) 0.4602(5) 0.0728(15) Uani 1 1 d . . . . .
H12 H 0.6163 0.7793 0.4990 0.087 Uiso 1 1 calc R . . . .
C13 C 0.60325(16) 0.5544(5) 0.4043(4) 0.0506(10) Uani 1 1 d . . . . .
C14 C 0.55555(15) 0.5669(5) 0.3890(3) 0.0475(10) Uani 1 1 d . . . . .
H14 H 0.5440 0.6199 0.3356 0.057 Uiso 1 1 calc R . . . .
C15 C 0.52510(14) 0.4985(6) 0.4553(3) 0.0462(9) Uani 1 1 d . . . . .
C16 C 0.54361(17) 0.4167(6) 0.5337(3) 0.0532(11) Uani 1 1 d . . . . .
C17 C 0.59135(18) 0.4028(6) 0.5477(4) 0.0619(13) Uani 1 1 d . . . . .
H17 H 0.6031 0.3477 0.6000 0.074 Uiso 1 1 calc R . . . .
C18 C 0.62077(17) 0.4719(6) 0.4829(4) 0.0595(12) Uani 1 1 d . . . . .
H18 H 0.6529 0.4638 0.4914 0.071 Uiso 1 1 calc R . . . .
S2 S 0.5000 0.3391(2) 0.60843(13) 0.0635(5) Uani 1 2 d S T P . .
N1 N 0.63503(13) 0.6292(5) 0.3395(3) 0.0547(9) Uani 1 1 d . . . . .
S1 S 0.70079(6) 0.7899(2) 0.19867(13) 0.0852(5) Uani 1 1 d . . . . .
C1' C 0.8064(2) 0.9877(7) 0.6237(5) 0.0777(17) Uani 1 1 d . . . . .
H1' H 0.7845 1.0450 0.5904 0.093 Uiso 1 1 calc R . . . .
C2' C 0.8232(3) 1.0347(7) 0.7106(6) 0.091(2) Uani 1 1 d . . . . .
H2' H 0.8144 1.1268 0.7354 0.109 Uiso 1 1 calc R . . . .
C3' C 0.8532(3) 0.9463(8) 0.7620(6) 0.0859(19) Uani 1 1 d . . . . .
H3' H 0.8644 0.9789 0.8223 0.103 Uiso 1 1 calc R . . . .
C4' C 0.8674(2) 0.8105(6) 0.7268(5) 0.0696(14) Uani 1 1 d . . . . .
H4' H 0.8879 0.7527 0.7634 0.084 Uiso 1 1 calc R . . . .
C5' C 0.85124(16) 0.7586(5) 0.6366(4) 0.0515(10) Uani 1 1 d . . . . .
C6' C 0.82186(19) 0.8513(6) 0.5830(4) 0.0597(12) Uani 1 1 d . . . . .
C7' C 0.83766(16) 0.5387(5) 0.5319(4) 0.0509(10) Uani 1 1 d . . . . .
C8' C 0.80652(17) 0.6134(6) 0.4687(4) 0.0571(12) Uani 1 1 d . . . . .
C9' C 0.7788(2) 0.5357(8) 0.4037(5) 0.0774(17) Uani 1 1 d . . . . .
H9' H 0.7579 0.5874 0.3643 0.093 Uiso 1 1 calc R . . . .
C10' C 0.7815(3) 0.3851(10) 0.3962(5) 0.091(2) Uani 1 1 d . . . . .
H10' H 0.7626 0.3345 0.3519 0.109 Uiso 1 1 calc R . . . .
C11' C 0.8118(3) 0.3094(8) 0.4532(5) 0.0845(18) Uani 1 1 d . . . . .
H11' H 0.8142 0.2066 0.4470 0.101 Uiso 1 1 calc R . . . .
C12' C 0.8400(2) 0.3849(7) 0.5225(4) 0.0653(13) Uani 1 1 d . . . . .
H12' H 0.8604 0.3310 0.5620 0.078 Uiso 1 1 calc R . . . .
C13' C 0.89703(15) 0.5351(5) 0.6591(3) 0.0470(10) Uani 1 1 d . . . . .
C14' C 0.87942(17) 0.4507(6) 0.7368(4) 0.0550(11) Uani 1 1 d . . . . .
H14' H 0.8473 0.4434 0.7453 0.066 Uiso 1 1 calc R . . . .
C15' C 0.90855(18) 0.3785(6) 0.8009(4) 0.0579(12) Uani 1 1 d . . . . .
H15' H 0.8966 0.3238 0.8531 0.070 Uiso 1 1 calc R . . . .
C16' C 0.95645(16) 0.3891(5) 0.7859(3) 0.0491(10) Uani 1 1 d . . . . .
C17' C 0.97439(14) 0.4729(4) 0.7076(3) 0.0426(9) Uani 1 1 d . . . . .
C18' C 0.94440(14) 0.5448(5) 0.6438(3) 0.0446(9) Uani 1 1 d . . . . .
H18' H 0.9561 0.5990 0.5911 0.053 Uiso 1 1 calc R . . . .
S2' S 1.0000 0.3107(2) 0.85984(13) 0.0604(5) Uani 1 2 d S T P . .
N1' N 0.86572(13) 0.6186(4) 0.5975(3) 0.0512(9) Uani 1 1 d . . . . .
S1' S 0.80617(6) 0.80851(19) 0.46277(12) 0.0785(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9300 . ?
C1 C2 1.363(10) . ?
C1 C6 1.406(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.356(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.401(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.405(8) . ?
C5 C6 1.399(7) . ?
C5 N1 1.417(6) . ?
C6 S1 1.749(6) . ?
C7 C8 1.403(7) . ?
C7 C12 1.390(8) . ?
C7 N1 1.414(6) . ?
C8 C9 1.388(9) . ?
C8 S1 1.753(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.362(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.378(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.378(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.387(6) . ?
C13 C18 1.397(7) . ?
C13 N1 1.436(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.399(6) . ?
C15 C15 1.439(8) 4_655 ?
C15 C16 1.401(6) . ?
C16 C17 1.387(7) . ?
C16 S2 1.757(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.370(8) . ?
C18 H18 0.9300 . ?
S2 C16 1.757(5) 4_655 ?
C1' H1' 0.9300 . ?
C1' C2' 1.346(11) . ?
C1' C6' 1.417(8) . ?
C2' H2' 0.9300 . ?
C2' C3' 1.365(10) . ?
C3' H3' 0.9300 . ?
C3' C4' 1.372(9) . ?
C4' H4' 0.9300 . ?
C4' C5' 1.394(8) . ?
C5' C6' 1.392(7) . ?
C5' N1' 1.428(6) . ?
C6' S1' 1.742(6) . ?
C7' C8' 1.411(7) . ?
C7' C12' 1.390(8) . ?
C7' N1' 1.401(6) . ?
C8' C9' 1.380(8) . ?
C8' S1' 1.755(6) . ?
C9' H9' 0.9300 . ?
C9' C10' 1.360(10) . ?
C10' H10' 0.9300 . ?
C10' C11' 1.350(10) . ?
C11' H11' 0.9300 . ?
C11' C12' 1.416(9) . ?
C12' H12' 0.9300 . ?
C13' C14' 1.397(7) . ?
C13' C18' 1.376(6) . ?
C13' N1' 1.440(6) . ?
C14' H14' 0.9300 . ?
C14' C15' 1.371(7) . ?
C15' H15' 0.9300 . ?
C15' C16' 1.391(7) . ?
C16' C17' 1.404(6) . ?
C16' S2' 1.752(5) . ?
C17' C17' 1.468(8) 4_755 ?
C17' C18' 1.382(6) . ?
C18' H18' 0.9300 . ?
S2' C16' 1.752(5) 4_755 ?

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
C2 C1 H1 119.4 . . ?
C2 C1 C6 121.2(6) . . ?
C6 C1 H1 119.4 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.8(6) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.6(7) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.1(6) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 N1 121.0(5) . . ?
C6 C5 C4 117.0(5) . . ?
C6 C5 N1 121.9(5) . . ?
C1 C6 S1 119.1(5) . . ?
C5 C6 C1 120.2(6) . . ?
C5 C6 S1 120.4(4) . . ?
C8 C7 N1 121.3(5) . . ?
C12 C7 C8 117.2(5) . . ?
C12 C7 N1 121.4(5) . . ?
C7 C8 S1 120.8(4) . . ?
C9 C8 C7 120.9(6) . . ?
C9 C8 S1 118.2(5) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(6) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.1(7) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(7) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 H12 119.3 . . ?
C11 C12 C7 121.3(6) . . ?
C11 C12 H12 119.3 . . ?
C14 C13 C18 120.9(4) . . ?
C14 C13 N1 119.6(4) . . ?
C18 C13 N1 119.5(4) . . ?
C13 C14 H14 120.6 . . ?
C13 C14 C15 118.8(4) . . ?
C15 C14 H14 120.6 . . ?
C14 C15 C15 128.6(2) . 4_655 ?
C14 C15 C16 119.2(4) . . ?
C16 C15 C15 112.2(3) . 4_655 ?
C15 C16 S2 112.4(3) . . ?
C17 C16 C15 121.7(4) . . ?
C17 C16 S2 125.9(4) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 C16 118.5(5) . . ?
C18 C17 H17 120.8 . . ?
C13 C18 H18 119.5 . . ?
C17 C18 C13 120.9(4) . . ?
C17 C18 H18 119.5 . . ?
C16 S2 C16 90.7(3) . 4_655 ?
C5 N1 C13 116.5(4) . . ?
C7 N1 C5 121.7(4) . . ?
C7 N1 C13 116.3(4) . . ?
C6 S1 C8 101.3(3) . . ?
C2' C1' H1' 119.9 . . ?
C2' C1' C6' 120.2(6) . . ?
C6' C1' H1' 119.9 . . ?
C1' C2' H2' 120.2 . . ?
C1' C2' C3' 119.7(6) . . ?
C3' C2' H2' 120.2 . . ?
C2' C3' H3' 119.2 . . ?
C2' C3' C4' 121.6(7) . . ?
C4' C3' H3' 119.2 . . ?
C3' C4' H4' 119.7 . . ?
C3' C4' C5' 120.5(6) . . ?
C5' C4' H4' 119.7 . . ?
C4' C5' N1' 121.9(4) . . ?
C6' C5' C4' 117.6(5) . . ?
C6' C5' N1' 120.4(5) . . ?
C1' C6' S1' 118.6(5) . . ?
C5' C6' C1' 120.1(5) . . ?
C5' C6' S1' 121.2(4) . . ?
C12' C7' C8' 116.6(5) . . ?
C12' C7' N1' 122.8(5) . . ?
N1' C7' C8' 120.6(4) . . ?
C7' C8' S1' 120.5(4) . . ?
C9' C8' C7' 121.0(6) . . ?
C9' C8' S1' 118.2(5) . . ?
C8' C9' H9' 119.3 . . ?
C10' C9' C8' 121.3(6) . . ?
C10' C9' H9' 119.3 . . ?
C9' C10' H10' 120.2 . . ?
C11' C10' C9' 119.7(7) . . ?
C11' C10' H10' 120.2 . . ?
C10' C11' H11' 119.7 . . ?
C10' C11' C12' 120.7(7) . . ?
C12' C11' H11' 119.7 . . ?
C7' C12' C11' 120.7(6) . . ?
C7' C12' H12' 119.7 . . ?
C11' C12' H12' 119.7 . . ?
C14' C13' N1' 120.0(4) . . ?
C18' C13' C14' 120.4(4) . . ?
C18' C13' N1' 119.6(4) . . ?
C13' C14' H14' 119.3 . . ?
C15' C14' C13' 121.3(4) . . ?
C15' C14' H14' 119.3 . . ?
C14' C15' H15' 120.8 . . ?
C14' C15' C16' 118.3(5) . . ?
C16' C15' H15' 120.8 . . ?
C15' C16' C17' 120.7(4) . . ?
C15' C16' S2' 126.2(4) . . ?
C17' C16' S2' 113.1(3) . . ?
C16' C17' C17' 111.5(2) . 4_755 ?
C18' C17' C16' 120.1(4) . . ?
C18' C17' C17' 128.4(2) . 4_755 ?
C13' C18' C17' 119.2(4) . . ?
C13' C18' H18' 120.4 . . ?
C17' C18' H18' 120.4 . . ?
C16' S2' C16' 90.8(3) 4_755 . ?
C5' N1' C13' 115.0(4) . . ?
C7' N1' C5' 121.6(4) . . ?
C7' N1' C13' 117.5(4) . . ?
C6' S1' C8' 100.1(2) . . ?

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
C1 C2 C3 C4 -1.8(10) . . . . ?
C1 C6 S1 C8 -156.6(4) . . . . ?
C2 C1 C6 C5 2.7(9) . . . . ?
C2 C1 C6 S1 -171.0(5) . . . . ?
C2 C3 C4 C5 1.7(10) . . . . ?
C3 C4 C5 C6 0.5(8) . . . . ?
C3 C4 C5 N1 178.7(5) . . . . ?
C4 C5 C6 C1 -2.7(7) . . . . ?
C4 C5 C6 S1 171.0(4) . . . . ?
C4 C5 N1 C7 157.0(5) . . . . ?
C4 C5 N1 C13 4.4(6) . . . . ?
C5 C6 S1 C8 29.7(5) . . . . ?
C6 C1 C2 C3 -0.4(10) . . . . ?
C6 C5 N1 C7 -24.9(7) . . . . ?
C6 C5 N1 C13 -177.5(4) . . . . ?
C7 C8 C9 C10 -6.3(9) . . . . ?
C7 C8 S1 C6 -28.4(5) . . . . ?
C8 C7 C12 C11 -0.4(9) . . . . ?
C8 C7 N1 C5 26.3(7) . . . . ?
C8 C7 N1 C13 178.9(4) . . . . ?
C8 C9 C10 C11 4.5(10) . . . . ?
C9 C8 S1 C6 154.0(5) . . . . ?
C9 C10 C11 C12 -0.8(11) . . . . ?
C10 C11 C12 C7 -1.2(11) . . . . ?
C12 C7 C8 C9 4.1(8) . . . . ?
C12 C7 C8 S1 -173.4(4) . . . . ?
C12 C7 N1 C5 -156.0(5) . . . . ?
C12 C7 N1 C13 -3.3(7) . . . . ?
C13 C14 C15 C15 178.9(3) . . . 4_655 ?
C13 C14 C15 C16 -1.4(7) . . . . ?
C14 C13 C18 C17 -0.8(8) . . . . ?
C14 C13 N1 C5 -108.0(5) . . . . ?
C14 C13 N1 C7 97.8(5) . . . . ?
C14 C15 C16 C17 0.5(8) . . . . ?
C14 C15 C16 S2 -179.8(4) . . . . ?
C15 C15 C16 C17 -179.8(4) 4_655 . . . ?
C15 C15 C16 S2 -0.1(4) 4_655 . . . ?
C15 C16 C17 C18 0.3(8) . . . . ?
C15 C16 S2 C16 0.1(5) . . . 4_655 ?
C16 C17 C18 C13 -0.1(9) . . . . ?
C17 C16 S2 C16 179.8(4) . . . 4_655 ?
C18 C13 C14 C15 1.6(7) . . . . ?
C18 C13 N1 C5 73.1(6) . . . . ?
C18 C13 N1 C7 -81.0(6) . . . . ?
S2 C16 C17 C18 -179.3(4) . . . . ?
N1 C5 C6 C1 179.2(5) . . . . ?
N1 C5 C6 S1 -7.2(6) . . . . ?
N1 C7 C8 C9 -178.1(5) . . . . ?
N1 C7 C8 S1 4.4(7) . . . . ?
N1 C7 C12 C11 -178.2(6) . . . . ?
N1 C13 C14 C15 -177.3(4) . . . . ?
N1 C13 C18 C17 178.0(5) . . . . ?
S1 C8 C9 C10 171.3(5) . . . . ?
C1' C2' C3' C4' 0.8(12) . . . . ?
C1' C6' S1' C8' -152.0(5) . . . . ?
C2' C1' C6' C5' 6.0(9) . . . . ?
C2' C1' C6' S1' -170.4(6) . . . . ?
C2' C3' C4' C5' 0.0(11) . . . . ?
C3' C4' C5' C6' 2.2(9) . . . . ?
C3' C4' C5' N1' 179.3(6) . . . . ?
C4' C5' C6' C1' -5.0(8) . . . . ?
C4' C5' C6' S1' 171.2(4) . . . . ?
C4' C5' N1' C7' 153.7(5) . . . . ?
C4' C5' N1' C13' 1.4(7) . . . . ?
C5' C6' S1' C8' 31.7(5) . . . . ?
C6' C1' C2' C3' -3.7(11) . . . . ?
C6' C5' N1' C7' -29.3(7) . . . . ?
C6' C5' N1' C13' 178.4(4) . . . . ?
C7' C8' C9' C10' -2.0(9) . . . . ?
C7' C8' S1' C6' -31.7(5) . . . . ?
C8' C7' C12' C11' -0.8(8) . . . . ?
C8' C7' N1' C5' 29.0(7) . . . . ?
C8' C7' N1' C13' -179.4(4) . . . . ?
C8' C9' C10' C11' 0.0(11) . . . . ?
C9' C8' S1' C6' 154.3(4) . . . . ?
C9' C10' C11' C12' 1.5(11) . . . . ?
C10' C11' C12' C7' -1.1(10) . . . . ?
C12' C7' C8' C9' 2.3(7) . . . . ?
C12' C7' C8' S1' -171.6(4) . . . . ?
C12' C7' N1' C5' -153.6(5) . . . . ?
C12' C7' N1' C13' -2.0(7) . . . . ?
C13' C14' C15' C16' -1.0(8) . . . . ?
C14' C13' C18' C17' -1.5(7) . . . . ?
C14' C13' N1' C5' 81.1(5) . . . . ?
C14' C13' N1' C7' -72.4(6) . . . . ?
C14' C15' C16' C17' 0.6(8) . . . . ?
C14' C15' C16' S2' 178.2(4) . . . . ?
C15' C16' C17' C17' 178.1(4) . . . 4_755 ?
C15' C16' C17' C18' -0.7(7) . . . . ?
C15' C16' S2' C16' -178.0(4) . . . 4_755 ?
C16' C17' C18' C13' 1.1(6) . . . . ?
C17' C16' S2' C16' -0.3(5) . . . 4_755 ?
C17' C17' C18' C13' -177.4(3) 4_755 . . . ?
C18' C13' C14' C15' 1.5(7) . . . . ?
C18' C13' N1' C5' -95.8(5) . . . . ?
C18' C13' N1' C7' 110.8(5) . . . . ?
S2' C16' C17' C17' 0.2(4) . . . 4_755 ?
S2' C16' C17' C18' -178.5(3) . . . . ?
N1' C5' C6' C1' 177.8(5) . . . . ?
N1' C5' C6' S1' -6.0(7) . . . . ?
N1' C7' C8' C9' 179.9(5) . . . . ?
N1' C7' C8' S1' 6.0(6) . . . . ?
N1' C7' C12' C11' -178.3(5) . . . . ?
N1' C13' C14' C15' -175.4(5) . . . . ?
N1' C13' C18' C17' 175.3(4) . . . . ?
S1' C8' C9' C10' 172.0(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.909 493.8 106.2 ?
2 0.500 0.000 -0.262 502.1 103.2 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.375
_oxdiff_exptl_absorpt_empirical_full_min 0.748
####################################################################### 
# 
# 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_dptz-dbf-tol-20200721
_audit_block_doi                 10.5517/ccdc.csd.cc261rvw
_database_code_depnum_ccdc_archive 'CCDC 2027488'
loop_
_audit_author_name
_audit_author_address
'Yu Tian'
;Tianjin University
China
;
_audit_update_record             
;
2020-09-05 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_audit_creation_date             2020-07-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H22 N2 O S2, 1(C7 H8)'
_chemical_formula_sum            'C43 H30 N2 O S2'
_chemical_formula_weight         654.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   28.6573(6)
_cell_length_b                   6.76310(10)
_cell_length_c                   36.8149(7)
_cell_angle_alpha                90
_cell_angle_beta                 107.502(2)
_cell_angle_gamma                90
_cell_volume                     6804.9(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    11949
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.0340
_cell_measurement_theta_min      3.7640
_shelx_estimated_absorpt_T_max   0.876
_shelx_estimated_absorpt_T_min   0.784
_exptl_absorpt_coefficient_mu    1.702
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            21698
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.075
_diffrn_reflns_theta_max         67.075
_diffrn_reflns_theta_min         3.450
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1975
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -108.00 -15.00   1.00   18.97    --  -40.87 -57.00-180.00   93
  2  ω   -111.00 -85.00   1.00   18.97    --  -40.87-137.00 -14.00   26
  3  ω    -65.00  32.00   1.00   18.97    --  -40.87  37.00  90.00   97
  4  ω   -111.00 -18.00   1.00   18.97    --  -40.87 -37.00 -90.00   93
  5  ω     49.00  85.00   1.00   18.97    --   40.87-137.00 -14.00   36
  6  ω     33.00  89.00   1.00   18.97    --   40.87-132.00 162.00   56
  7  ω     56.00 100.00   1.00   75.86    --  105.32 -94.00 150.00   44
  8  ω     25.00  94.00   1.00   75.86    --  105.32 -94.00  60.00   69
  9  ω    106.00 171.00   1.00   75.86    --  105.32  77.00-150.00   65
 10  ω     38.00 119.00   1.00   75.86    --  105.32 -45.00  60.00   81
 11  ω    109.00 134.00   1.00   75.86    --  105.32 -61.00 -90.00   25
 12  ω     36.00 123.00   1.00   75.86    --  105.32 -45.00 150.00   87
 13  ω     69.00 117.00   1.00   75.86    --  105.32-125.00 -90.00   48
 14  ω     40.00 131.00   1.00   75.86    --  105.32 -45.00-120.00   91
 15  ω     59.00 109.00   1.00   75.86    --  105.32 -94.00   0.00   50
 16  ω     60.00 109.00   1.00   75.86    --  105.32 -94.00 -90.00   49
 17  ω     89.00 115.00   1.00   75.86    --  105.32-125.00-180.00   26
 18  ω     18.00 169.00   1.00   75.86    --  105.32   0.00  30.00  151
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0297954000
_diffrn_orient_matrix_UB_12      0.0338297000
_diffrn_orient_matrix_UB_13      0.0419543000
_diffrn_orient_matrix_UB_21      -0.0410046000
_diffrn_orient_matrix_UB_22      -0.0977365000
_diffrn_orient_matrix_UB_23      0.0128361000
_diffrn_orient_matrix_UB_31      0.0247207000
_diffrn_orient_matrix_UB_32      -0.2028073000
_diffrn_orient_matrix_UB_33      0.0008253000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5348
_reflns_number_total             6059
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (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         0.352
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6059
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0489
_refine_ls_restrained_S_all      1.050
_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)+(0.0683P)²+5.5677P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1397
_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
 C42-C43
 1.53 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C39A) \\sim Ueq, Uanis(C38A) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C43A)
\\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C41A) \\sim Ueq,
Uanis(C40A) \\sim Ueq, Uanis(C43) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C43) = Uanis(C43A)
Uanis(C42) = Uanis(C42A)
Uanis(C41) = Uanis(C41A)
Uanis(C40) = Uanis(C40A)
Uanis(C39) = Uanis(C39A)
Uanis(C38) = Uanis(C38A)
Uanis(C37) = Uanis(C37A)
4. Others
 Sof(C37A)=Sof(H37A)=Sof(C38A)=Sof(H38A)=Sof(C42A)=Sof(C41A)=Sof(H41A)=
 Sof(C40A)=Sof(H40A)=Sof(C39A)=Sof(H39A)=Sof(C43A)=Sof(H43A)=Sof(H43B)=
 Sof(H43C)=1-FVAR(1)
 Sof(C42)=Sof(C37)=Sof(H37)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=Sof(C40)=
 Sof(H40)=Sof(C41)=Sof(H41)=Sof(C43)=Sof(H43D)=Sof(H43E)=Sof(H43F)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28), C33(H33), C34(H34), C35(H35), C36(H36), C37A(H37A),
 C38A(H38A), C41A(H41A), C40A(H40A), C39A(H39A), C37(H37), C38(H38), C39(H39),
 C40(H40), C41(H41)
5.b Fitted hexagon refined as free rotating group:
 C37A(C38A,C42A,C41A,C40A,C39A), C42(C37,C38,C39,C40,C41)
5.c Idealised Me refined as rotating group:
 C43(H43D,H43E,H43F), C43A(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.91169(3) 0.96002(10) 0.62140(2) 0.0827(2) Uani 1 1 d . . . . .
S2 S 0.51012(3) 0.92522(10) 0.64545(2) 0.0880(2) Uani 1 1 d . . . . .
O1 O 0.68276(5) 0.0941(2) 0.56640(5) 0.0623(4) Uani 1 1 d . . . . .
N1 N 0.83694(5) 0.6247(3) 0.59700(4) 0.0533(4) Uani 1 1 d . . . . .
N2 N 0.56237(6) 0.5970(3) 0.61596(4) 0.0527(4) Uani 1 1 d . . . . .
C1 C 0.75441(6) 0.5354(3) 0.59497(5) 0.0467(4) Uani 1 1 d . . . . .
H1 H 0.7508 0.6586 0.6050 0.056 Uiso 1 1 calc R . . . .
C2 C 0.79708(7) 0.4850(3) 0.58734(6) 0.0515(4) Uani 1 1 d . . . . .
C3 C 0.80269(8) 0.3008(3) 0.57204(7) 0.0646(6) Uani 1 1 d . . . . .
H3 H 0.8320 0.2712 0.5673 0.078 Uiso 1 1 calc R . . . .
C4 C 0.76569(8) 0.1617(3) 0.56385(7) 0.0679(6) Uani 1 1 d . . . . .
H4 H 0.7691 0.0393 0.5534 0.081 Uiso 1 1 calc R . . . .
C5 C 0.72350(7) 0.2139(3) 0.57192(6) 0.0552(5) Uani 1 1 d . . . . .
C6 C 0.71673(6) 0.3965(3) 0.58719(5) 0.0454(4) Uani 1 1 d . . . . .
C7 C 0.66801(6) 0.3908(3) 0.59115(5) 0.0443(4) Uani 1 1 d . . . . .
C8 C 0.64954(7) 0.2043(3) 0.57814(6) 0.0507(4) Uani 1 1 d . . . . .
C9 C 0.60343(7) 0.1417(3) 0.57726(6) 0.0582(5) Uani 1 1 d . . . . .
H9 H 0.5919 0.0165 0.5686 0.070 Uiso 1 1 calc R . . . .
C10 C 0.57530(7) 0.2745(3) 0.58991(6) 0.0569(5) Uani 1 1 d . . . . .
H10 H 0.5439 0.2382 0.5897 0.068 Uiso 1 1 calc R . . . .
C11 C 0.59276(7) 0.4622(3) 0.60306(5) 0.0491(4) Uani 1 1 d . . . . .
C12 C 0.63925(6) 0.5219(3) 0.60399(5) 0.0450(4) Uani 1 1 d . . . . .
H12 H 0.6509 0.6465 0.6130 0.054 Uiso 1 1 calc R . . . .
C13 C 0.82356(8) 0.6855(3) 0.52930(6) 0.0653(5) Uani 1 1 d . . . . .
H13 H 0.7993 0.5893 0.5233 0.078 Uiso 1 1 calc R . . . .
C14 C 0.83472(11) 0.7866(4) 0.50024(7) 0.0812(7) Uani 1 1 d . . . . .
H14 H 0.8175 0.7588 0.4750 0.097 Uiso 1 1 calc R . . . .
C15 C 0.87082(11) 0.9270(4) 0.50832(8) 0.0855(8) Uani 1 1 d . . . . .
H15 H 0.8787 0.9927 0.4888 0.103 Uiso 1 1 calc R . . . .
C16 C 0.89526(9) 0.9697(4) 0.54577(7) 0.0717(6) Uani 1 1 d . . . . .
H16 H 0.9200 1.0642 0.5514 0.086 Uiso 1 1 calc R . . . .
C17 C 0.88364(7) 0.8741(3) 0.57516(6) 0.0547(5) Uani 1 1 d . . . . .
C18 C 0.84806(6) 0.7255(3) 0.56728(5) 0.0490(4) Uani 1 1 d . . . . .
C19 C 0.87042(7) 0.6080(3) 0.63403(5) 0.0537(5) Uani 1 1 d . . . . .
C20 C 0.90686(7) 0.7509(3) 0.64799(6) 0.0584(5) Uani 1 1 d . . . . .
C21 C 0.93845(8) 0.7347(4) 0.68467(7) 0.0738(7) Uani 1 1 d . . . . .
H21 H 0.9632 0.8275 0.6935 0.089 Uiso 1 1 calc R . . . .
C22 C 0.93367(10) 0.5841(5) 0.70811(7) 0.0859(8) Uani 1 1 d . . . . .
H22 H 0.9543 0.5777 0.7330 0.103 Uiso 1 1 calc R . . . .
C23 C 0.89842(10) 0.4428(5) 0.69478(7) 0.0868(8) Uani 1 1 d . . . . .
H23 H 0.8953 0.3398 0.7106 0.104 Uiso 1 1 calc R . . . .
C24 C 0.86748(9) 0.4530(4) 0.65784(7) 0.0735(6) Uani 1 1 d . . . . .
H24 H 0.8443 0.3541 0.6489 0.088 Uiso 1 1 calc R . . . .
C25 C 0.51968(7) 0.6729(3) 0.54926(6) 0.0559(5) Uani 1 1 d . . . . .
H25 H 0.5381 0.5771 0.5416 0.067 Uiso 1 1 calc R . . . .
C26 C 0.48578(9) 0.7814(4) 0.52199(7) 0.0694(6) Uani 1 1 d . . . . .
H26 H 0.4823 0.7603 0.4963 0.083 Uiso 1 1 calc R . . . .
C27 C 0.45721(9) 0.9197(4) 0.53228(8) 0.0785(7) Uani 1 1 d . . . . .
H27 H 0.4337 0.9900 0.5139 0.094 Uiso 1 1 calc R . . . .
C28 C 0.46392(9) 0.9527(3) 0.57040(8) 0.0745(7) Uani 1 1 d . . . . .
H28 H 0.4446 1.0459 0.5776 0.089 Uiso 1 1 calc R . . . .
C29 C 0.49885(8) 0.8501(3) 0.59823(6) 0.0586(5) Uani 1 1 d . . . . .
C30 C 0.52696(6) 0.7039(3) 0.58795(5) 0.0487(4) Uani 1 1 d . . . . .
C31 C 0.55953(7) 0.5708(3) 0.65342(6) 0.0559(5) Uani 1 1 d . . . . .
C32 C 0.53545(8) 0.7092(3) 0.66951(6) 0.0641(6) Uani 1 1 d . . . . .
C33 C 0.53404(11) 0.6834(5) 0.70664(7) 0.0823(8) Uani 1 1 d . . . . .
H33 H 0.5171 0.7741 0.7169 0.099 Uiso 1 1 calc R . . . .
C34 C 0.55694(12) 0.5282(5) 0.72832(7) 0.0926(9) Uani 1 1 d . . . . .
H34 H 0.5563 0.5150 0.7533 0.111 Uiso 1 1 calc R . . . .
C35 C 0.58087(11) 0.3920(5) 0.71295(7) 0.0892(8) Uani 1 1 d . . . . .
H35 H 0.5966 0.2857 0.7276 0.107 Uiso 1 1 calc R . . . .
C36 C 0.58182(9) 0.4113(4) 0.67549(6) 0.0722(6) Uani 1 1 d . . . . .
H36 H 0.5976 0.3162 0.6652 0.087 Uiso 1 1 calc R . . . .
C37A C 0.7589(4) 1.0930(14) 0.6732(3) 0.161(3) Uani 0.408(5) 1 d . . P A 2
H37A H 0.7641 1.2141 0.6631 0.193 Uiso 0.408(5) 1 calc R . P A 2
C38A C 0.7153(4) 1.0573(15) 0.6814(3) 0.196(4) Uani 0.408(5) 1 d G U P A 2
H38A H 0.6913 1.1545 0.6767 0.236 Uiso 0.408(5) 1 calc R . P A 2
C42A C 0.7077(3) 0.8762(17) 0.6965(3) 0.1234(19) Uani 0.408(5) 1 d G . P A 2
C41A C 0.7436(4) 0.7308(13) 0.7035(3) 0.164(3) Uani 0.408(5) 1 d G U P A 2
H41A H 0.7384 0.6096 0.7136 0.197 Uiso 0.408(5) 1 calc R . P A 2
C40A C 0.7871(4) 0.7665(17) 0.6954(4) 0.166(3) Uani 0.408(5) 1 d G U P A 2
H40A H 0.8112 0.6692 0.7001 0.199 Uiso 0.408(5) 1 calc R . P A 2
C39A C 0.7948(3) 0.948(2) 0.6802(3) 0.169(3) Uani 0.408(5) 1 d G U P A 2
H39A H 0.8240 0.9714 0.6748 0.203 Uiso 0.408(5) 1 calc R . P A 2
C42 C 0.7603(2) 0.9075(10) 0.68535(16) 0.1234(19) Uani 0.592(5) 1 d D . P A 1
C37 C 0.7159(3) 1.0074(9) 0.67695(19) 0.161(3) Uani 0.592(5) 1 d G . P A 1
H37 H 0.7123 1.1291 0.6647 0.193 Uiso 0.592(5) 1 calc R . P A 1
C38 C 0.6770(2) 0.9253(13) 0.6869(2) 0.196(4) Uani 0.592(5) 1 d G U P A 1
H38 H 0.6473 0.9922 0.6813 0.236 Uiso 0.592(5) 1 calc R . P A 1
C39 C 0.6824(3) 0.7433(12) 0.70525(19) 0.169(3) Uani 0.592(5) 1 d G U P A 1
H39 H 0.6564 0.6884 0.7119 0.203 Uiso 0.592(5) 1 calc R . P A 1
C40 C 0.7268(3) 0.6434(9) 0.7137(2) 0.166(3) Uani 0.592(5) 1 d G . P A 1
H40 H 0.7304 0.5217 0.7259 0.199 Uiso 0.592(5) 1 calc R . P A 1
C41 C 0.7657(2) 0.7255(10) 0.7037(2) 0.164(3) Uani 0.592(5) 1 d G U P A 1
H41 H 0.7954 0.6587 0.7093 0.197 Uiso 0.592(5) 1 calc R . P A 1
C43 C 0.7989(5) 0.995(3) 0.6779(6) 0.275(7) Uani 0.592(5) 1 d D U P A 1
H43D H 0.7918 1.0135 0.6509 0.413 Uiso 0.592(5) 1 calc GR . P A 1
H43E H 0.8273 0.9119 0.6870 0.413 Uiso 0.592(5) 1 calc GR . P A 1
H43F H 0.8052 1.1205 0.6905 0.413 Uiso 0.592(5) 1 calc GR . P A 1
C43A C 0.6656(8) 0.893(4) 0.7068(7) 0.275(7) Uani 0.408(5) 1 d . U P A 2
H43A H 0.6638 1.0234 0.7168 0.413 Uiso 0.408(5) 1 calc GR . P A 2
H43B H 0.6658 0.7966 0.7260 0.413 Uiso 0.408(5) 1 calc GR . P A 2
H43C H 0.6377 0.8720 0.6849 0.413 Uiso 0.408(5) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C17 1.749(2) . ?
S1 C20 1.749(2) . ?
S2 C29 1.746(2) . ?
S2 C32 1.749(3) . ?
O1 C5 1.385(2) . ?
O1 C8 1.377(2) . ?
N1 C2 1.442(2) . ?
N1 C18 1.405(3) . ?
N1 C19 1.416(2) . ?
N2 C11 1.437(2) . ?
N2 C30 1.409(2) . ?
N2 C31 1.417(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.377(3) . ?
C1 C6 1.394(2) . ?
C2 C3 1.396(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.381(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(3) . ?
C5 C6 1.394(3) . ?
C6 C7 1.447(2) . ?
C7 C8 1.396(3) . ?
C7 C12 1.387(3) . ?
C8 C9 1.379(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.378(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.396(3) . ?
C11 C12 1.383(2) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.386(3) . ?
C13 C18 1.389(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.369(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.376(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.384(3) . ?
C17 C18 1.398(3) . ?
C19 C20 1.402(3) . ?
C19 C24 1.385(3) . ?
C20 C21 1.386(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.368(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.370(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.384(3) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.379(3) . ?
C25 C30 1.392(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.370(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.376(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.384(3) . ?
C29 C30 1.398(3) . ?
C31 C32 1.396(3) . ?
C31 C36 1.385(3) . ?
C32 C33 1.391(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.362(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.368(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.394(3) . ?
C36 H36 0.9300 . ?
C37A H37A 0.9300 . ?
C37A C38A 1.3900 . ?
C37A C39A 1.3900 . ?
C38A H38A 0.9300 . ?
C38A C42A 1.3900 . ?
C42A C41A 1.3900 . ?
C42A C43A 1.37(2) . ?
C41A H41A 0.9300 . ?
C41A C40A 1.3900 . ?
C40A H40A 0.9300 . ?
C40A C39A 1.3900 . ?
C39A H39A 0.9300 . ?
C42 C37 1.3900 . ?
C42 C41 1.3900 . ?
C42 C43 1.354(13) . ?
C37 H37 0.9300 . ?
C37 C38 1.3900 . ?
C38 H38 0.9300 . ?
C38 C39 1.3900 . ?
C39 H39 0.9300 . ?
C39 C40 1.3900 . ?
C40 H40 0.9300 . ?
C40 C41 1.3900 . ?
C41 H41 0.9300 . ?
C43 H43D 0.9600 . ?
C43 H43E 0.9600 . ?
C43 H43F 0.9600 . ?
C43A H43A 0.9600 . ?
C43A H43B 0.9600 . ?
C43A H43C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C17 S1 C20 100.69(10) . . ?
C29 S2 C32 100.70(10) . . ?
C8 O1 C5 105.62(14) . . ?
C18 N1 C2 118.33(15) . . ?
C18 N1 C19 122.83(15) . . ?
C19 N1 C2 116.23(16) . . ?
C30 N2 C11 117.27(15) . . ?
C30 N2 C31 122.49(16) . . ?
C31 N2 C11 117.39(16) . . ?
C2 C1 H1 120.9 . . ?
C2 C1 C6 118.13(17) . . ?
C6 C1 H1 120.9 . . ?
C1 C2 N1 118.27(17) . . ?
C1 C2 C3 121.34(18) . . ?
C3 C2 N1 120.35(17) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.46(19) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 121.8 . . ?
C5 C4 C3 116.42(19) . . ?
C5 C4 H4 121.8 . . ?
O1 C5 C6 111.35(16) . . ?
C4 C5 O1 125.11(18) . . ?
C4 C5 C6 123.54(19) . . ?
C1 C6 C7 135.09(17) . . ?
C5 C6 C1 119.11(17) . . ?
C5 C6 C7 105.81(16) . . ?
C8 C7 C6 105.50(16) . . ?
C12 C7 C6 135.03(16) . . ?
C12 C7 C8 119.47(16) . . ?
O1 C8 C7 111.73(16) . . ?
O1 C8 C9 125.10(17) . . ?
C9 C8 C7 123.18(18) . . ?
C8 C9 H9 121.8 . . ?
C10 C9 C8 116.50(18) . . ?
C10 C9 H9 121.8 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.63(18) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 N2 120.13(17) . . ?
C12 C11 N2 118.78(17) . . ?
C12 C11 C10 121.09(18) . . ?
C7 C12 H12 120.9 . . ?
C11 C12 C7 118.14(17) . . ?
C11 C12 H12 120.9 . . ?
C14 C13 H13 119.4 . . ?
C14 C13 C18 121.1(2) . . ?
C18 C13 H13 119.4 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(2) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.1(2) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 121.0(2) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 S1 117.22(17) . . ?
C16 C17 C18 120.3(2) . . ?
C18 C17 S1 122.26(16) . . ?
C13 C18 N1 121.66(18) . . ?
C13 C18 C17 117.71(19) . . ?
C17 C18 N1 120.61(17) . . ?
C20 C19 N1 120.79(19) . . ?
C24 C19 N1 121.16(19) . . ?
C24 C19 C20 118.03(19) . . ?
C19 C20 S1 121.86(16) . . ?
C21 C20 S1 118.09(19) . . ?
C21 C20 C19 119.9(2) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 120.9(2) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.7(2) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 H24 119.4 . . ?
C23 C24 C19 121.1(3) . . ?
C23 C24 H24 119.4 . . ?
C26 C25 H25 119.3 . . ?
C26 C25 C30 121.4(2) . . ?
C30 C25 H25 119.3 . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.7(2) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 120.6 . . ?
C26 C27 C28 118.7(2) . . ?
C28 C27 H27 120.6 . . ?
C27 C28 H28 119.3 . . ?
C27 C28 C29 121.4(2) . . ?
C29 C28 H28 119.3 . . ?
C28 C29 S2 117.85(18) . . ?
C28 C29 C30 120.1(2) . . ?
C30 C29 S2 121.77(17) . . ?
C25 C30 N2 121.67(17) . . ?
C25 C30 C29 117.53(19) . . ?
C29 C30 N2 120.76(18) . . ?
C32 C31 N2 120.6(2) . . ?
C36 C31 N2 121.1(2) . . ?
C36 C31 C32 118.2(2) . . ?
C31 C32 S2 121.88(17) . . ?
C33 C32 S2 118.2(2) . . ?
C33 C32 C31 119.8(2) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.5(3) . . ?
C34 C33 H33 119.3 . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.3(2) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.5(3) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 120.7(3) . . ?
C31 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C38A C37A H37A 120.0 . . ?
C38A C37A C39A 120.0 . . ?
C39A C37A H37A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C37A C38A C42A 120.0 . . ?
C42A C38A H38A 120.0 . . ?
C41A C42A C38A 120.0 . . ?
C43A C42A C38A 107.1(14) . . ?
C43A C42A C41A 132.1(14) . . ?
C42A C41A H41A 120.0 . . ?
C40A C41A C42A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C41A C40A C39A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C37A C39A H39A 120.0 . . ?
C40A C39A C37A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C37 C42 C41 120.0 . . ?
C43 C42 C37 119.5(9) . . ?
C43 C42 C41 120.3(9) . . ?
C42 C37 H37 120.0 . . ?
C42 C37 C38 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 H41 120.0 . . ?
C40 C41 C42 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C43 H43D 109.5 . . ?
C42 C43 H43E 109.5 . . ?
C42 C43 H43F 109.5 . . ?
H43D C43 H43E 109.5 . . ?
H43D C43 H43F 109.5 . . ?
H43E C43 H43F 109.5 . . ?
C42A C43A H43A 109.5 . . ?
C42A C43A H43B 109.5 . . ?
C42A C43A H43C 109.5 . . ?
H43A C43A H43B 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 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 C17 C18 N1 -6.5(3) . . . . ?
S1 C17 C18 C13 171.92(16) . . . . ?
S1 C20 C21 C22 174.1(2) . . . . ?
S2 C29 C30 N2 6.6(3) . . . . ?
S2 C29 C30 C25 -171.43(15) . . . . ?
S2 C32 C33 C34 -173.9(2) . . . . ?
O1 C5 C6 C1 179.35(17) . . . . ?
O1 C5 C6 C7 -0.6(2) . . . . ?
O1 C8 C9 C10 -179.37(19) . . . . ?
N1 C2 C3 C4 177.6(2) . . . . ?
N1 C19 C20 S1 2.2(3) . . . . ?
N1 C19 C20 C21 178.28(19) . . . . ?
N1 C19 C24 C23 -176.3(2) . . . . ?
N2 C11 C12 C7 -179.46(16) . . . . ?
N2 C31 C32 S2 -2.8(3) . . . . ?
N2 C31 C32 C33 -178.5(2) . . . . ?
N2 C31 C36 C35 176.8(2) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
C1 C6 C7 C8 -179.5(2) . . . . ?
C1 C6 C7 C12 0.7(4) . . . . ?
C2 N1 C18 C13 -3.7(3) . . . . ?
C2 N1 C18 C17 174.73(17) . . . . ?
C2 N1 C19 C20 -172.05(17) . . . . ?
C2 N1 C19 C24 6.4(3) . . . . ?
C2 C1 C6 C5 -0.3(3) . . . . ?
C2 C1 C6 C7 179.5(2) . . . . ?
C2 C3 C4 C5 -0.6(4) . . . . ?
C3 C4 C5 O1 -178.8(2) . . . . ?
C3 C4 C5 C6 0.6(4) . . . . ?
C4 C5 C6 C1 -0.2(3) . . . . ?
C4 C5 C6 C7 179.9(2) . . . . ?
C5 O1 C8 C7 -0.3(2) . . . . ?
C5 O1 C8 C9 179.5(2) . . . . ?
C5 C6 C7 C8 0.4(2) . . . . ?
C5 C6 C7 C12 -179.4(2) . . . . ?
C6 C1 C2 N1 -177.18(16) . . . . ?
C6 C1 C2 C3 0.4(3) . . . . ?
C6 C7 C8 O1 -0.1(2) . . . . ?
C6 C7 C8 C9 -179.79(19) . . . . ?
C6 C7 C12 C11 179.29(19) . . . . ?
C7 C8 C9 C10 0.3(3) . . . . ?
C8 O1 C5 C4 -180.0(2) . . . . ?
C8 O1 C5 C6 0.5(2) . . . . ?
C8 C7 C12 C11 -0.5(3) . . . . ?
C8 C9 C10 C11 -0.2(3) . . . . ?
C9 C10 C11 N2 179.84(19) . . . . ?
C9 C10 C11 C12 -0.2(3) . . . . ?
C10 C11 C12 C7 0.6(3) . . . . ?
C11 N2 C30 C25 3.5(3) . . . . ?
C11 N2 C30 C29 -174.46(17) . . . . ?
C11 N2 C31 C32 172.49(17) . . . . ?
C11 N2 C31 C36 -5.4(3) . . . . ?
C12 C7 C8 O1 179.79(16) . . . . ?
C12 C7 C8 C9 0.1(3) . . . . ?
C13 C14 C15 C16 -1.3(4) . . . . ?
C14 C13 C18 N1 179.7(2) . . . . ?
C14 C13 C18 C17 1.3(3) . . . . ?
C14 C15 C16 C17 -0.5(4) . . . . ?
C15 C16 C17 S1 -172.5(2) . . . . ?
C15 C16 C17 C18 2.8(4) . . . . ?
C16 C17 C18 N1 178.45(19) . . . . ?
C16 C17 C18 C13 -3.1(3) . . . . ?
C17 S1 C20 C19 -24.87(19) . . . . ?
C17 S1 C20 C21 159.02(17) . . . . ?
C18 N1 C2 C1 -107.8(2) . . . . ?
C18 N1 C2 C3 74.6(2) . . . . ?
C18 N1 C19 C20 26.6(3) . . . . ?
C18 N1 C19 C24 -154.9(2) . . . . ?
C18 C13 C14 C15 0.9(4) . . . . ?
C19 N1 C2 C1 90.0(2) . . . . ?
C19 N1 C2 C3 -87.6(2) . . . . ?
C19 N1 C18 C13 157.3(2) . . . . ?
C19 N1 C18 C17 -24.3(3) . . . . ?
C19 C20 C21 C22 -2.1(3) . . . . ?
C20 S1 C17 C16 -157.68(17) . . . . ?
C20 S1 C17 C18 27.17(18) . . . . ?
C20 C19 C24 C23 2.2(4) . . . . ?
C20 C21 C22 C23 2.5(4) . . . . ?
C21 C22 C23 C24 -0.5(4) . . . . ?
C22 C23 C24 C19 -1.9(4) . . . . ?
C24 C19 C20 S1 -176.29(17) . . . . ?
C24 C19 C20 C21 -0.2(3) . . . . ?
C25 C26 C27 C28 1.9(4) . . . . ?
C26 C25 C30 N2 -178.40(18) . . . . ?
C26 C25 C30 C29 -0.4(3) . . . . ?
C26 C27 C28 C29 0.3(4) . . . . ?
C27 C28 C29 S2 171.67(19) . . . . ?
C27 C28 C29 C30 -2.5(3) . . . . ?
C28 C29 C30 N2 -179.45(18) . . . . ?
C28 C29 C30 C25 2.5(3) . . . . ?
C29 S2 C32 C31 26.2(2) . . . . ?
C29 S2 C32 C33 -158.07(19) . . . . ?
C30 N2 C11 C10 -80.9(2) . . . . ?
C30 N2 C11 C12 99.2(2) . . . . ?
C30 N2 C31 C32 -27.2(3) . . . . ?
C30 N2 C31 C36 155.0(2) . . . . ?
C30 C25 C26 C27 -1.8(3) . . . . ?
C31 N2 C11 C10 80.5(2) . . . . ?
C31 N2 C11 C12 -99.5(2) . . . . ?
C31 N2 C30 C25 -156.90(18) . . . . ?
C31 N2 C30 C29 25.2(3) . . . . ?
C31 C32 C33 C34 1.9(4) . . . . ?
C32 S2 C29 C28 157.79(17) . . . . ?
C32 S2 C29 C30 -28.09(19) . . . . ?
C32 C31 C36 C35 -1.1(3) . . . . ?
C32 C33 C34 C35 -1.6(4) . . . . ?
C33 C34 C35 C36 -0.1(5) . . . . ?
C34 C35 C36 C31 1.4(4) . . . . ?
C36 C31 C32 S2 175.11(17) . . . . ?
C36 C31 C32 C33 -0.6(3) . . . . ?
C37A C38A C42A C41A 0.0 . . . . ?
C37A C38A C42A C43A 171.2(12) . . . . ?
C38A C37A C39A C40A 0.0 . . . . ?
C38A C42A C41A C40A 0.0 . . . . ?
C42A C41A C40A C39A 0.0 . . . . ?
C41A C40A C39A C37A 0.0 . . . . ?
C39A C37A C38A C42A 0.0 . . . . ?
C42 C37 C38 C39 0.0 . . . . ?
C37 C42 C41 C40 0.0 . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C41 C42 C37 C38 0.0 . . . . ?
C43 C42 C37 C38 -175.5(10) . . . . ?
C43 C42 C41 C40 175.5(10) . . . . ?
C43A C42A C41A C40A -168.6(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.367
_oxdiff_exptl_absorpt_empirical_full_min 0.633
####################################################################### 
# 
# 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_ty-ml-6-0520
_audit_block_doi                 10.5517/ccdc.csd.cc261rxy
_database_code_depnum_ccdc_archive 'CCDC 2027490'
loop_
_audit_author_name
_audit_author_address
'Yu Tian'
;Tianjin University
China
;
_audit_update_record             
;
2020-09-05 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_audit_creation_date             2020-05-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C18 H11 N O0.5 S)'
_chemical_formula_sum            'C36 H22 N2 O S2'
_chemical_formula_weight         562.67
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H22 O1 N2 S2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           26
_space_group_name_H-M_alt        'P m c 21'
_space_group_name_Hall           'P 2c -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'

_cell_length_a                   29.9077(2)
_cell_length_b                   9.23090(10)
_cell_length_c                   12.76950(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3525.34(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28606
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.7860
_cell_measurement_theta_min      4.5340
_shelx_estimated_absorpt_T_max   0.885
_shelx_estimated_absorpt_T_min   0.810
_exptl_absorpt_coefficient_mu    1.570
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.060
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1168
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0103
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            57365
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.074
_diffrn_reflns_theta_max         67.074
_diffrn_reflns_theta_min         4.435
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1975
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00 -13.00   1.00    4.45    --  -41.12 -57.00-120.00   97
  2  ω   -107.00 -17.00   1.00    4.45    --  -41.12 -37.00  60.00   90
  3  ω   -115.00 -18.00   1.00    4.45    --  -41.12 -37.00 -60.00   97
  4  ω    -68.00  32.00   1.00    4.45    --  -41.12  57.00  30.00  100
  5  ω     23.00  91.00   1.00    4.45    --   41.12-125.00 -30.00   68
  6  ω     58.00  85.00   1.00    4.45    --   41.12  77.00  60.00   27
  7  ω      2.00  80.00   1.00    4.45    --   41.12 -99.00 120.00   78
  8  ω      9.00  36.00   1.00    4.45    --   41.12  77.00  60.00   27
  9  ω      6.00  32.00   1.00    4.45    --   42.00  88.00 157.77   26
 10  ω     11.00  36.00   1.00    4.45    --   46.00  84.00  -3.40   25
 11  ω     11.00  36.00   1.00    4.45    --   46.00  84.00 129.46   25
 12  ω     11.00  36.00   1.00    4.45    --   46.00  84.00-128.15   25
 13  ω     18.00  45.00   1.00    4.45    --   50.00  82.00  77.53   27
 14  ω     25.00  51.00   1.00    4.45    --   58.00  77.00 -43.48   26
 15  ω     26.00  51.00   1.00    4.45    --   58.00  77.00  -5.91   25
 16  ω     85.00 132.00   1.00    4.45    --   58.00  77.00  -5.91   47
 17  ω     30.00  55.00   1.00    4.45    --   62.00  74.00  21.63   25
 18  ω     30.00  64.00   1.00    4.45    --   62.00  75.00  40.11   34
 19  ω     29.00  56.00   1.00    4.45    --   62.00  77.00 -91.09   27
 20  ω     30.00  56.00   1.00    4.45    --   62.00  75.00-113.50   26
 21  ω    111.00 137.00   1.00    4.45    --   62.00  74.00  21.63   26
 22  ω     89.00 115.00   1.00    4.45    --   62.00  77.00 -91.09   26
 23  ω    110.00 139.00   1.00    4.45    --   66.00  77.00  75.45   29
 24  ω     33.00  76.00   1.00    4.45    --   66.00  77.00 178.74   43
 25  ω     35.00  62.00   1.00    4.45    --   66.00  76.00 100.14   27
 26  ω     33.00  58.00   1.00    4.45    --   66.00  77.00  75.45   25
 27  ω     37.00  79.00   1.00    4.45    --   66.00  62.00 -18.62   42
 28  ω     35.00  65.00   1.00    4.45    --   66.00  75.00-155.19   30
 29  ω     38.00  87.00   1.00    4.45    --   70.00  76.00 133.41   49
 30  ω     50.00  82.00   1.00   17.78    --   82.00  74.00  98.26   32
 31  ω     73.00 100.00   1.00   17.78    --  105.32  77.00-120.00   27
 32  ω     38.00 137.00   1.00   17.78    --  105.32 -77.00  30.00   99
 33  ω     73.00 166.00   1.00   17.78    --  105.32  77.00  30.00   93
 34  ω    121.00 163.00   1.00   17.78    --  105.32  77.00 -30.00   42
 35  ω     23.00 109.00   1.00   17.78    --  105.32 -94.00-120.00   86
 36  ω     73.00  99.00   1.00   17.78    --  105.32  77.00 -30.00   26
 37  ω     76.00 103.00   1.00   17.78    --  105.32  61.00  30.00   27
 38  ω     77.00 102.00   1.00   17.78    --  105.32  61.00-150.00   25
 39  ω     76.00 135.00   1.00   17.78    --  105.32  61.00   0.00   59
 40  ω     76.00 160.00   1.00   17.78    --  105.32  61.00  90.00   84
 41  ω    112.00 173.00   1.00   17.78    --  105.32  77.00-150.00   61
 42  ω     78.00 107.00   1.00   17.78    --  105.32  61.00-120.00   29
 43  ω     73.00  99.00   1.00   17.78    --  105.32  77.00-150.00   26
 44  ω    125.00 150.00   1.00   17.78    --  105.32  61.00  60.00   25
 45  ω     76.00 103.00   1.00   17.78    --  105.32  61.00  60.00   27
 46  ω     73.00 150.00   1.00   17.78    --  105.32  77.00 120.00   77
 47  ω     73.00 169.00   1.00   17.78    --  105.32  77.00 150.00   96
 48  ω     73.00 178.00   1.00   17.78    --  105.32  77.00 -60.00  105
 49  ω    107.00 159.00   1.00   17.78    --  105.32  77.00-180.00   52
 50  ω     63.00 117.00   1.00   17.78    --  105.32-125.00  30.00   54
 51  ω     73.00  99.00   1.00   17.78    --  105.32  77.00-180.00   26
 52  ω     73.00 143.00   1.00   17.78    --  105.32  77.00   0.00   70
 53  ω     73.00 167.00   1.00   17.78    --  105.32  77.00 -90.00   94
 54  ω     76.00 102.00   1.00   17.78    --  105.32  61.00 120.00   26
 55  ω     76.00 112.00   1.00   17.78    --  105.32  61.00 -90.00   36
 56  ω    116.00 171.00   1.00   17.78    --  105.32  77.00-120.00   55
 57  ω    140.00 172.00   1.00   17.78    --  105.32 125.00 -60.00   32
 58  ω     91.00 117.00   1.00   17.78    --  105.32-125.00-180.00   26
 59  ω     33.00 114.00   1.00   17.78    --  105.32 -45.00-120.00   81
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0035665000
_diffrn_orient_matrix_UB_12      -0.0472009000
_diffrn_orient_matrix_UB_13      0.0667046000
_diffrn_orient_matrix_UB_21      -0.0095790000
_diffrn_orient_matrix_UB_22      -0.0206456000
_diffrn_orient_matrix_UB_23      -0.1524547000
_diffrn_orient_matrix_UB_31      0.1201057000
_diffrn_orient_matrix_UB_32      -0.0002432000
_diffrn_orient_matrix_UB_33      -0.0141257000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.845
_reflns_Friedel_fraction_full    0.935
_reflns_Friedel_fraction_max     0.935
_reflns_number_gt                5596
_reflns_number_total             6210
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (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         0.095
_refine_diff_density_min         -0.130
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 
;
 Flack x determined using 2364 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.008(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         6210
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0312
_refine_ls_restrained_S_all      1.041
_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)+(0.0567P)²+0.1171P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0915
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(S1') \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C15(H15), C16(H16),
 C17(H17), C18(H18), C2'(H2'), C4'(H4'), C5'(H5'), C7'(H7'), C8'(H8'), C9'(H9'),
  C10'(H10'), C15'(H15'), C16'(H16'), C17'(H17'), C18'(H18')
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.80199(3) 0.77144(10) 0.20435(6) 0.1049(3) Uani 1 1 d . . . . .
O1 O 1.0000 0.3826(3) 0.59748(16) 0.0698(6) Uani 1 2 d S T P . .
N1 N 0.86494(5) 0.61690(19) 0.35327(15) 0.0625(4) Uani 1 1 d . . . . .
C1 C 0.91896(6) 0.4100(3) 0.57054(17) 0.0702(6) Uani 1 1 d . . . . .
H1 H 0.9111 0.3566 0.6295 0.084 Uiso 1 1 calc R . . . .
C2 C 0.88737(6) 0.4720(3) 0.50658(18) 0.0685(6) Uani 1 1 d . . . . .
H2 H 0.8573 0.4624 0.5238 0.082 Uiso 1 1 calc R . . . .
C3 C 0.89903(6) 0.5485(2) 0.41700(16) 0.0582(5) Uani 1 1 d . . . . .
C4 C 0.94314(6) 0.5677(2) 0.38833(16) 0.0546(4) Uani 1 1 d . . . . .
H4 H 0.9508 0.6182 0.3279 0.066 Uiso 1 1 calc R . . . .
C5 C 0.97574(5) 0.5083(2) 0.45356(15) 0.0533(4) Uani 1 1 d . . . . .
C6 C 0.96348(6) 0.4318(2) 0.54208(17) 0.0607(5) Uani 1 1 d . . . . .
C7 C 0.86520(9) 0.8175(3) 0.4787(3) 0.0884(7) Uani 1 1 d . . . . .
H7 H 0.8862 0.7694 0.5198 0.106 Uiso 1 1 calc R . . . .
C8 C 0.84965(12) 0.9529(3) 0.5086(3) 0.1078(10) Uani 1 1 d . . . . .
H8 H 0.8612 0.9964 0.5684 0.129 Uiso 1 1 calc R . . . .
C9 C 0.81762(11) 1.0234(4) 0.4514(3) 0.1082(10) Uani 1 1 d . . . . .
H9 H 0.8072 1.1136 0.4729 0.130 Uiso 1 1 calc R . . . .
C10 C 0.80123(10) 0.9613(4) 0.3639(3) 0.1019(10) Uani 1 1 d . . . . .
H10 H 0.7785 1.0069 0.3269 0.122 Uiso 1 1 calc R . . . .
C11 C 0.81797(8) 0.8304(3) 0.3288(2) 0.0787(7) Uani 1 1 d . . . . .
C12 C 0.84948(6) 0.7540(2) 0.3877(2) 0.0668(5) Uani 1 1 d . . . . .
C13 C 0.83867(6) 0.5252(3) 0.28876(17) 0.0621(5) Uani 1 1 d . . . . .
C14 C 0.80693(6) 0.5836(3) 0.22083(19) 0.0741(6) Uani 1 1 d . . . . .
C15 C 0.78117(8) 0.4944(5) 0.1581(2) 0.0999(10) Uani 1 1 d . . . . .
H15 H 0.7593 0.5346 0.1153 0.120 Uiso 1 1 calc R . . . .
C16 C 0.78749(12) 0.3482(5) 0.1584(3) 0.1121(12) Uani 1 1 d . . . . .
H16 H 0.7705 0.2890 0.1150 0.135 Uiso 1 1 calc R . . . .
C17 C 0.81867(12) 0.2902(4) 0.2222(3) 0.1098(10) Uani 1 1 d . . . . .
H17 H 0.8234 0.1907 0.2218 0.132 Uiso 1 1 calc R . . . .
C18 C 0.84381(9) 0.3778(3) 0.2885(2) 0.0843(7) Uani 1 1 d . . . . .
H18 H 0.8645 0.3354 0.3335 0.101 Uiso 1 1 calc R . . . .
S1' S 0.70246(3) 0.22650(9) 0.45166(6) 0.0991(3) Uani 1 1 d . U . . .
O1' O 0.5000 0.5954(3) 0.84632(16) 0.0704(6) Uani 1 2 d S T P . .
N1' N 0.63562(5) 0.3680(2) 0.59967(14) 0.0633(4) Uani 1 1 d . . . . .
C1' C 0.52426(5) 0.4692(2) 0.70193(16) 0.0573(4) Uani 1 1 d . . . . .
C2' C 0.55703(6) 0.4110(2) 0.63618(16) 0.0570(5) Uani 1 1 d . . . . .
H2' H 0.5494 0.3607 0.5756 0.068 Uiso 1 1 calc R . . . .
C3' C 0.60111(6) 0.4311(2) 0.66457(16) 0.0598(5) Uani 1 1 d . . . . .
C4' C 0.61281(6) 0.5093(3) 0.75436(18) 0.0700(6) Uani 1 1 d . . . . .
H4' H 0.6429 0.5217 0.7706 0.084 Uiso 1 1 calc R . . . .
C5' C 0.58097(7) 0.5683(3) 0.81913(18) 0.0720(6) Uani 1 1 d . . . . .
H5' H 0.5887 0.6203 0.8789 0.086 Uiso 1 1 calc R . . . .
C6' C 0.53669(6) 0.5461(2) 0.79056(17) 0.0620(5) Uani 1 1 d . . . . .
C7' C 0.63713(8) 0.1637(3) 0.7220(2) 0.0848(7) Uani 1 1 d . . . . .
H7' H 0.6157 0.2090 0.7634 0.102 Uiso 1 1 calc R . . . .
C8' C 0.65345(11) 0.0290(3) 0.7506(3) 0.0992(9) Uani 1 1 d . . . . .
H8' H 0.6421 -0.0165 0.8100 0.119 Uiso 1 1 calc R . . . .
C9' C 0.68576(10) -0.0380(3) 0.6933(3) 0.0947(8) Uani 1 1 d . . . . .
H9' H 0.6967 -0.1280 0.7138 0.114 Uiso 1 1 calc R . . . .
C10' C 0.70197(9) 0.0279(3) 0.6056(3) 0.0883(8) Uani 1 1 d . . . . .
H10' H 0.7246 -0.0164 0.5671 0.106 Uiso 1 1 calc R . . . .
C11' C 0.68507(7) 0.1602(3) 0.57333(19) 0.0710(6) Uani 1 1 d . . . . .
C12' C 0.65256(6) 0.2315(2) 0.63196(18) 0.0644(5) Uani 1 1 d . . . . .
C13' C 0.66052(6) 0.4636(2) 0.53636(17) 0.0614(5) Uani 1 1 d . . . . .
C14' C 0.69362(6) 0.4122(3) 0.46847(18) 0.0692(6) Uani 1 1 d . . . . .
C15' C 0.71803(7) 0.5076(4) 0.4067(2) 0.0884(8) Uani 1 1 d . . . . .
H15' H 0.7411 0.4723 0.3650 0.106 Uiso 1 1 calc R . . . .
C16' C 0.70874(10) 0.6529(4) 0.4063(3) 0.0991(9) Uani 1 1 d . . . . .
H16' H 0.7247 0.7156 0.3633 0.119 Uiso 1 1 calc R . . . .
C17' C 0.67610(11) 0.7037(3) 0.4692(3) 0.0957(8) Uani 1 1 d . . . . .
H17' H 0.6695 0.8021 0.4687 0.115 Uiso 1 1 calc R . . . .
C18' C 0.65205(8) 0.6113(3) 0.5349(2) 0.0797(6) Uani 1 1 d . . . . .
H18' H 0.6300 0.6493 0.5784 0.096 Uiso 1 1 calc R . . . .


_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 C11 1.746(3) . ?
S1 C14 1.753(3) . ?
O1 C6 1.378(2) . ?
O1 C6 1.378(2) 4_755 ?
N1 C3 1.449(2) . ?
N1 C12 1.417(3) . ?
N1 C13 1.418(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.374(3) . ?
C1 C6 1.395(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.389(3) . ?
C3 C4 1.380(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.395(3) . ?
C5 C5 1.451(3) 4_755 ?
C5 C6 1.382(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.387(4) . ?
C7 C12 1.383(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.369(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.348(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.383(4) . ?
C11 C12 1.397(3) . ?
C13 C14 1.394(3) . ?
C13 C18 1.370(4) . ?
C14 C15 1.383(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.363(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.349(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.392(4) . ?
C18 H18 0.9300 . ?
S1' C11' 1.749(3) . ?
S1' C14' 1.748(3) . ?
O1' C6' 1.385(2) 4_655 ?
O1' C6' 1.385(2) . ?
N1' C3' 1.446(2) . ?
N1' C12' 1.419(3) . ?
N1' C13' 1.410(3) . ?
C1' C1' 1.451(3) 4_655 ?
C1' C2' 1.398(3) . ?
C1' C6' 1.387(3) . ?
C2' H2' 0.9300 . ?
C2' C3' 1.380(3) . ?
C3' C4' 1.400(3) . ?
C4' H4' 0.9300 . ?
C4' C5' 1.374(3) . ?
C5' H5' 0.9300 . ?
C5' C6' 1.389(3) . ?
C7' H7' 0.9300 . ?
C7' C8' 1.385(4) . ?
C7' C12' 1.388(4) . ?
C8' H8' 0.9300 . ?
C8' C9' 1.361(4) . ?
C9' H9' 0.9300 . ?
C9' C10' 1.364(4) . ?
C10' H10' 0.9300 . ?
C10' C11' 1.384(4) . ?
C11' C12' 1.393(3) . ?
C13' C14' 1.399(3) . ?
C13' C18' 1.387(4) . ?
C14' C15' 1.389(4) . ?
C15' H15' 0.9300 . ?
C15' C16' 1.370(5) . ?
C16' H16' 0.9300 . ?
C16' C17' 1.348(5) . ?
C17' H17' 0.9300 . ?
C17' C18' 1.397(4) . ?
C18' H18' 0.9300 . ?

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
C11 S1 C14 100.15(12) . . ?
C6 O1 C6 104.8(2) . 4_755 ?
C12 N1 C3 116.37(18) . . ?
C12 N1 C13 122.16(16) . . ?
C13 N1 C3 117.12(17) . . ?
C2 C1 H1 121.9 . . ?
C2 C1 C6 116.22(19) . . ?
C6 C1 H1 121.9 . . ?
C1 C2 H2 119.0 . . ?
C1 C2 C3 121.91(18) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 N1 120.48(16) . . ?
C4 C3 N1 117.88(17) . . ?
C4 C3 C2 121.57(18) . . ?
C3 C4 H4 121.3 . . ?
C3 C4 C5 117.34(17) . . ?
C5 C4 H4 121.3 . . ?
C4 C5 C5 134.35(10) . 4_755 ?
C6 C5 C4 120.25(16) . . ?
C6 C5 C5 105.39(10) . 4_755 ?
O1 C6 C1 125.13(19) . . ?
O1 C6 C5 112.18(16) . . ?
C5 C6 C1 122.68(18) . . ?
C8 C7 H7 120.0 . . ?
C12 C7 H7 120.0 . . ?
C12 C7 C8 119.9(3) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.1(3) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.6(3) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.6(3) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 S1 118.0(2) . . ?
C10 C11 C12 120.7(3) . . ?
C12 C11 S1 121.2(2) . . ?
C7 C12 N1 121.9(2) . . ?
C7 C12 C11 117.9(2) . . ?
C11 C12 N1 120.2(2) . . ?
C14 C13 N1 120.5(2) . . ?
C18 C13 N1 122.1(2) . . ?
C18 C13 C14 117.3(2) . . ?
C13 C14 S1 121.0(2) . . ?
C15 C14 S1 118.2(2) . . ?
C15 C14 C13 120.6(3) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.7(3) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.4(3) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.7(4) . . ?
C18 C17 H17 119.6 . . ?
C13 C18 C17 121.2(3) . . ?
C13 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C14' S1' C11' 100.91(12) . . ?
C6' O1' C6' 104.8(2) 4_655 . ?
C12' N1' C3' 116.47(17) . . ?
C13' N1' C3' 116.98(17) . . ?
C13' N1' C12' 122.26(16) . . ?
C2' C1' C1' 134.52(11) . 4_655 ?
C6' C1' C1' 105.55(11) . 4_655 ?
C6' C1' C2' 119.93(16) . . ?
C1' C2' H2' 121.3 . . ?
C3' C2' C1' 117.43(18) . . ?
C3' C2' H2' 121.3 . . ?
C2' C3' N1' 118.51(18) . . ?
C2' C3' C4' 121.55(18) . . ?
C4' C3' N1' 119.94(16) . . ?
C3' C4' H4' 119.2 . . ?
C5' C4' C3' 121.64(18) . . ?
C5' C4' H4' 119.2 . . ?
C4' C5' H5' 121.8 . . ?
C4' C5' C6' 116.4(2) . . ?
C6' C5' H5' 121.8 . . ?
O1' C6' C1' 112.06(16) . . ?
O1' C6' C5' 124.88(19) . . ?
C1' C6' C5' 123.06(19) . . ?
C8' C7' H7' 119.8 . . ?
C8' C7' C12' 120.4(3) . . ?
C12' C7' H7' 119.8 . . ?
C7' C8' H8' 119.4 . . ?
C9' C8' C7' 121.1(3) . . ?
C9' C8' H8' 119.4 . . ?
C8' C9' H9' 120.3 . . ?
C8' C9' C10' 119.4(3) . . ?
C10' C9' H9' 120.3 . . ?
C9' C10' H10' 119.7 . . ?
C9' C10' C11' 120.5(2) . . ?
C11' C10' H10' 119.7 . . ?
C10' C11' S1' 117.69(19) . . ?
C10' C11' C12' 120.8(2) . . ?
C12' C11' S1' 121.30(19) . . ?
C7' C12' N1' 121.5(2) . . ?
C7' C12' C11' 117.7(2) . . ?
C11' C12' N1' 120.9(2) . . ?
C14' C13' N1' 121.2(2) . . ?
C18' C13' N1' 121.8(2) . . ?
C18' C13' C14' 117.0(2) . . ?
C13' C14' S1' 121.02(19) . . ?
C15' C14' S1' 118.2(2) . . ?
C15' C14' C13' 120.6(3) . . ?
C14' C15' H15' 119.5 . . ?
C16' C15' C14' 121.1(3) . . ?
C16' C15' H15' 119.5 . . ?
C15' C16' H16' 120.5 . . ?
C17' C16' C15' 119.0(3) . . ?
C17' C16' H16' 120.5 . . ?
C16' C17' H17' 119.4 . . ?
C16' C17' C18' 121.3(3) . . ?
C18' C17' H17' 119.4 . . ?
C13' C18' C17' 120.9(3) . . ?
C13' C18' H18' 119.5 . . ?
C17' C18' H18' 119.5 . . ?

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 C11 C12 N1 -8.0(3) . . . . ?
S1 C11 C12 C7 171.02(19) . . . . ?
S1 C14 C15 C16 172.0(2) . . . . ?
N1 C3 C4 C5 176.45(18) . . . . ?
N1 C13 C14 S1 5.8(3) . . . . ?
N1 C13 C14 C15 -179.8(2) . . . . ?
N1 C13 C18 C17 -177.9(2) . . . . ?
C1 C2 C3 N1 -177.8(2) . . . . ?
C1 C2 C3 C4 -0.8(4) . . . . ?
C2 C1 C6 O1 177.9(2) . . . . ?
C2 C1 C6 C5 -1.4(4) . . . . ?
C2 C3 C4 C5 -0.6(3) . . . . ?
C3 N1 C12 C7 -1.6(3) . . . . ?
C3 N1 C12 C11 177.39(18) . . . . ?
C3 N1 C13 C14 -176.36(17) . . . . ?
C3 N1 C13 C18 2.3(3) . . . . ?
C3 C4 C5 C5 -177.50(12) . . . 4_755 ?
C3 C4 C5 C6 1.0(3) . . . . ?
C4 C5 C6 O1 -179.3(2) . . . . ?
C4 C5 C6 C1 0.0(3) . . . . ?
C5 C5 C6 O1 -0.5(2) 4_755 . . . ?
C5 C5 C6 C1 178.9(2) 4_755 . . . ?
C6 O1 C6 C1 -178.63(16) 4_755 . . . ?
C6 O1 C6 C5 0.7(3) 4_755 . . . ?
C6 C1 C2 C3 1.7(4) . . . . ?
C7 C8 C9 C10 -0.8(5) . . . . ?
C8 C7 C12 N1 179.0(3) . . . . ?
C8 C7 C12 C11 -0.1(4) . . . . ?
C8 C9 C10 C11 -3.1(5) . . . . ?
C9 C10 C11 S1 -169.5(3) . . . . ?
C9 C10 C11 C12 5.4(4) . . . . ?
C10 C11 C12 N1 177.2(2) . . . . ?
C10 C11 C12 C7 -3.8(4) . . . . ?
C11 S1 C14 C13 -31.1(2) . . . . ?
C11 S1 C14 C15 154.30(19) . . . . ?
C12 N1 C3 C2 81.9(2) . . . . ?
C12 N1 C3 C4 -95.2(2) . . . . ?
C12 N1 C13 C14 27.9(3) . . . . ?
C12 N1 C13 C18 -153.5(2) . . . . ?
C12 C7 C8 C9 2.4(5) . . . . ?
C13 N1 C3 C2 -75.2(3) . . . . ?
C13 N1 C3 C4 107.7(2) . . . . ?
C13 N1 C12 C7 154.3(2) . . . . ?
C13 N1 C12 C11 -26.7(3) . . . . ?
C13 C14 C15 C16 -2.6(4) . . . . ?
C14 S1 C11 C10 -152.8(2) . . . . ?
C14 S1 C11 C12 32.3(2) . . . . ?
C14 C13 C18 C17 0.7(4) . . . . ?
C14 C15 C16 C17 1.3(5) . . . . ?
C15 C16 C17 C18 1.0(5) . . . . ?
C16 C17 C18 C13 -2.1(5) . . . . ?
C18 C13 C14 S1 -172.89(18) . . . . ?
C18 C13 C14 C15 1.5(3) . . . . ?
S1' C11' C12' N1' -6.3(3) . . . . ?
S1' C11' C12' C7' 173.11(18) . . . . ?
S1' C14' C15' C16' 171.6(2) . . . . ?
N1' C3' C4' C5' -178.6(2) . . . . ?
N1' C13' C14' S1' 5.1(3) . . . . ?
N1' C13' C14' C15' -179.79(19) . . . . ?
N1' C13' C18' C17' -177.9(2) . . . . ?
C1' C1' C2' C3' -178.16(12) 4_655 . . . ?
C1' C1' C6' O1' -0.3(2) 4_655 . . . ?
C1' C1' C6' C5' 179.0(2) 4_655 . . . ?
C1' C2' C3' N1' 178.05(18) . . . . ?
C1' C2' C3' C4' -1.4(3) . . . . ?
C2' C1' C6' O1' -179.9(2) . . . . ?
C2' C1' C6' C5' -0.6(3) . . . . ?
C2' C3' C4' C5' 0.8(4) . . . . ?
C3' N1' C12' C7' -0.9(3) . . . . ?
C3' N1' C12' C11' 178.43(18) . . . . ?
C3' N1' C13' C14' -177.94(17) . . . . ?
C3' N1' C13' C18' -0.9(3) . . . . ?
C3' C4' C5' C6' -0.1(4) . . . . ?
C4' C5' C6' O1' 179.2(2) . . . . ?
C4' C5' C6' C1' 0.0(4) . . . . ?
C6' O1' C6' C1' 0.5(3) 4_655 . . . ?
C6' O1' C6' C5' -178.80(16) 4_655 . . . ?
C6' C1' C2' C3' 1.3(3) . . . . ?
C7' C8' C9' C10' -0.8(5) . . . . ?
C8' C7' C12' N1' 178.5(2) . . . . ?
C8' C7' C12' C11' -0.8(4) . . . . ?
C8' C9' C10' C11' -1.5(4) . . . . ?
C9' C10' C11' S1' -172.1(2) . . . . ?
C9' C10' C11' C12' 2.7(4) . . . . ?
C10' C11' C12' N1' 179.2(2) . . . . ?
C10' C11' C12' C7' -1.4(3) . . . . ?
C11' S1' C14' C13' -28.42(19) . . . . ?
C11' S1' C14' C15' 156.36(18) . . . . ?
C12' N1' C3' C2' -96.3(2) . . . . ?
C12' N1' C3' C4' 83.2(3) . . . . ?
C12' N1' C13' C14' 26.2(3) . . . . ?
C12' N1' C13' C18' -156.8(2) . . . . ?
C12' C7' C8' C9' 2.0(5) . . . . ?
C13' N1' C3' C2' 106.4(2) . . . . ?
C13' N1' C3' C4' -74.1(3) . . . . ?
C13' N1' C12' C7' 155.1(2) . . . . ?
C13' N1' C12' C11' -25.5(3) . . . . ?
C13' C14' C15' C16' -3.6(4) . . . . ?
C14' S1' C11' C10' -156.3(2) . . . . ?
C14' S1' C11' C12' 29.0(2) . . . . ?
C14' C13' C18' C17' -0.7(3) . . . . ?
C14' C15' C16' C17' 1.7(4) . . . . ?
C15' C16' C17' C18' 0.6(5) . . . . ?
C16' C17' C18' C13' -1.1(4) . . . . ?
C18' C13' C14' S1' -172.08(17) . . . . ?
C18' C13' C14' C15' 3.0(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.941 518.7 104.3 ?
2 0.500 0.000 -0.574 521.0 108.3 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.043
_oxdiff_exptl_absorpt_empirical_full_min 0.580
