# Electronic Supplementary Material (ESI) for Analytical Methods.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_5ps-49t
_database_code_depnum_ccdc_archive 'CCDC 1509581'
_audit_update_record             
;
2016-10-12 deposited with the CCDC.	2023-11-20 downloaded from the CCDC.
;
_audit_creation_date             
;
'Wed Aug 31 11:11:59 2016'
;
_audit_creation_method           
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23.99 H20.96 N2 O S2'
_chemical_formula_sum            'C24 H19 N2 O S2'
_chemical_formula_weight         415.53
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O S'
_chemical_oxdiff_usercomment     30-08-2016
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_symmetry_space_group_name_H-M_alt 'P 1 21/c 1'
_cell_length_a                   13.6239(16)
_cell_length_b                   7.8788(11)
_cell_length_c                   19.179(3)
_cell_angle_alpha                90.0
_cell_angle_beta                 92.723(11)
_cell_angle_gamma                90.0
_cell_volume                     2056.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    653
_cell_measurement_temperature    297
_cell_measurement_theta_max      17.2320
_cell_measurement_theta_min      3.1650
_cell_oxdiff_angle_alpha         89.970(10)
_cell_oxdiff_angle_beta          92.690(10)
_cell_oxdiff_angle_gamma         90.027(9)
_cell_oxdiff_length_a            13.6266(16)
_cell_oxdiff_length_b            7.8781(9)
_cell_oxdiff_length_c            19.177(2)
_cell_oxdiff_measurement_reflns_used 653
_cell_oxdiff_volume              2056.4(4)
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.277
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3073
_diffrn_reflns_av_unetI/netI     0.4834
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28368
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.498
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         3.588
_diffrn_ambient_temperature      297
_diffrn_detector_area_resol_mean 15.9853
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -18.25   26.00   0.7500    1.2000
omega____ theta____ kappa____ phi______ frames
    -      -15.9390  -99.0000  -30.0000 59

#__ type_ start__ end____ width___ exp.time_
  2 omega  -25.00   62.00   0.7500    1.2000
omega____ theta____ kappa____ phi______ frames
    -       20.1577  -99.0000    0.0000 116

#__ type_ start__ end____ width___ exp.time_
  3 omega   -0.25   89.00   0.7500    1.2000
omega____ theta____ kappa____ phi______ frames
    -       20.1577   57.0000  150.0000 119

#__ type_ start__ end____ width___ exp.time_
  4 omega   -3.00   89.25   0.7500    1.2000
omega____ theta____ kappa____ phi______ frames
    -       20.1577   38.0000  -90.0000 123

#__ type_ start__ end____ width___ exp.time_
  5 omega   -2.00   91.00   0.7500    1.2000
omega____ theta____ kappa____ phi______ frames
    -       20.1577   38.0000    0.0000 124

#__ type_ start__ end____ width___ exp.time_
  6 omega    1.00   78.25   0.7500    1.2000
omega____ theta____ kappa____ phi______ frames
    -       20.1577 -132.0000  133.6405 103

#__ type_ start__ end____ width___ exp.time_
  7 omega   -5.00   72.25   0.7500    1.2000
omega____ theta____ kappa____ phi______ frames
    -       20.1577   38.0000   90.0000 103

#__ type_ start__ end____ width___ exp.time_
  8 omega  -38.00   31.00   0.7500    1.2000
omega____ theta____ kappa____ phi______ frames
    -       20.1577  -77.0000  -90.0000 92

#__ type_ start__ end____ width___ exp.time_
  9 omega    2.00   35.00   0.7500    1.2000
omega____ theta____ kappa____ phi______ frames
    -       20.1577 -133.0000 -138.9575 44
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0186218000
_diffrn_orient_matrix_UB_12      -0.0171404000
_diffrn_orient_matrix_UB_13      0.0344439000
_diffrn_orient_matrix_UB_21      -0.0483710000
_diffrn_orient_matrix_UB_22      -0.0163004000
_diffrn_orient_matrix_UB_23      0.0104171000
_diffrn_orient_matrix_UB_31      0.0053782000
_diffrn_orient_matrix_UB_32      -0.0868722000
_diffrn_orient_matrix_UB_33      -0.0087312000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1057
_reflns_number_total             3784
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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         0.256
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.867
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3784
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.2860
_refine_ls_R_factor_gt           0.0847
_refine_ls_restrained_S_all      0.866
_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)+(0.0326P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.2019
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C28A) \\sim Ueq, Uanis(C29A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C27) = Uanis(C28) = Uanis(C28A) = Uanis(C29) = Uanis(C29A)
3. Others
 Sof(C28)=Sof(H28a)=Sof(H28b)=Sof(H28c)=Sof(C29)=Sof(H29a)=Sof(H29b)=Sof(H29c)=
 FVAR(1)
 Sof(C28A)=Sof(H28d)=Sof(H28e)=Sof(H28f)=Sof(C29A)=Sof(H29d)=Sof(H29e)=
 Sof(H29f)=FVAR(2)
4.a Aromatic/amide H refined with riding coordinates:
 N5(H5), C10(H10), C13(H13), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22),
 C23(H23), C25(H25), C26(H26)
4.b Idealised Me refined as rotating group:
 C27(H27a,H27b,H27c), C28(H28a,H28b,H28c), C29(H29a,H29b,H29c), C28A(H28d,H28e,
 H28f), C29A(H29d,H29e,H29f)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.35634(15) 0.8900(2) 0.58347(10) 0.0581(7) Uani 1 1 d . . . . .
S2 S 0.55951(15) 0.4597(2) 0.29246(11) 0.0605(7) Uani 1 1 d . . . . .
O3 O 0.3919(5) 0.7502(8) 0.4572(3) 0.0598(18) Uani 1 1 d . . . . .
H3 H 0.377(8) 0.713(12) 0.432(4) 0.090 Uiso 1 1 d R . . . .
N4 N 0.5306(4) 0.9170(7) 0.6414(3) 0.0513(17) Uani 1 1 d . . . . .
N5 N 0.4050(4) 0.5990(7) 0.3369(3) 0.0547(17) Uani 1 1 d . . . . .
H5 H 0.3660 0.6537 0.3628 0.066 Uiso 1 1 calc R . . . .
C6 C 0.4665(6) 0.9884(9) 0.6878(4) 0.048(2) Uani 1 1 d . . . . .
C7 C 0.5362(6) 0.7730(8) 0.5302(4) 0.046(2) Uani 1 1 d . . . . .
C8 C 0.4881(6) 0.7199(9) 0.4676(4) 0.047(2) Uani 1 1 d . . . . .
C9 C 0.5446(6) 0.6366(9) 0.4180(4) 0.047(2) Uani 1 1 d . . . . .
C10 C 0.6443(5) 0.6127(8) 0.4317(4) 0.053(2) Uani 1 1 d . . . . .
H10 H 0.6801 0.5607 0.3976 0.064 Uiso 1 1 calc R . . . .
C11 C 0.3746(6) 0.5269(9) 0.2731(4) 0.053(2) Uani 1 1 d . . . . .
C12 C 0.6936(6) 0.6615(9) 0.4929(4) 0.046(2) Uani 1 1 d . . . . .
C13 C 0.6358(6) 0.7430(9) 0.5408(4) 0.051(2) Uani 1 1 d . . . . .
H13 H 0.6662 0.7796 0.5825 0.061 Uiso 1 1 calc R . . . .
C14 C 0.4518(6) 0.4442(9) 0.2404(4) 0.051(2) Uani 1 1 d . . . . .
C15 C 0.3684(6) 0.9841(9) 0.6645(4) 0.050(2) Uani 1 1 d . . . . .
C16 C 0.4974(5) 0.5760(8) 0.3535(4) 0.0432(19) Uani 1 1 d . . . . .
C17 C 0.2832(6) 0.5337(9) 0.2392(4) 0.057(2) Uani 1 1 d . . . . .
H17 H 0.2320 0.5915 0.2592 0.069 Uiso 1 1 calc R . . . .
C18 C 0.4829(5) 0.8592(8) 0.5862(4) 0.0457(19) Uani 1 1 d . . . . .
C19 C 0.4238(6) 1.1307(10) 0.7907(4) 0.062(2) Uani 1 1 d . . . . .
H19 H 0.4412 1.1816 0.8333 0.074 Uiso 1 1 calc R . . . .
C20 C 0.2969(6) 1.0529(9) 0.7050(4) 0.061(2) Uani 1 1 d . . . . .
H20 H 0.2310 1.0500 0.6898 0.074 Uiso 1 1 calc R . . . .
C21 C 0.4948(6) 1.0632(9) 0.7522(4) 0.060(2) Uani 1 1 d . . . . .
H21 H 0.5605 1.0663 0.7678 0.072 Uiso 1 1 calc R . . . .
C22 C 0.3431(7) 0.3723(10) 0.1450(4) 0.068(3) Uani 1 1 d . . . . .
H22 H 0.3304 0.3192 0.1022 0.081 Uiso 1 1 calc R . . . .
C23 C 0.2684(6) 0.4558(9) 0.1770(4) 0.061(2) Uani 1 1 d . . . . .
H23 H 0.2061 0.4585 0.1551 0.074 Uiso 1 1 calc R . . . .
C24 C 0.8032(7) 0.6375(12) 0.5056(4) 0.070(3) Uani 1 1 d . . . . .
C25 C 0.3250(6) 1.1257(9) 0.7680(5) 0.067(3) Uani 1 1 d . . . . .
H25 H 0.2777 1.1720 0.7958 0.080 Uiso 1 1 calc R . . . .
C26 C 0.4366(7) 0.3672(9) 0.1763(4) 0.065(2) Uani 1 1 d . . . . .
H26 H 0.4878 0.3133 0.1548 0.078 Uiso 1 1 calc R . . . .
C27 C 0.8314(5) 0.6183(10) 0.5824(4) 0.083(2) Uani 1 1 d . . . . .
H27A H 0.8105 0.7168 0.6072 0.124 Uiso 1 1 calc GR . . . .
H27B H 0.9014 0.6064 0.5886 0.124 Uiso 1 1 calc GR . . . .
H27C H 0.8000 0.5193 0.6003 0.124 Uiso 1 1 calc GR . . . .
C28 C 0.8333(12) 0.456(2) 0.4787(10) 0.083(2) Uani 0.62(2) 1 d . . P A 1
H28A H 0.8202 0.4495 0.4291 0.124 Uiso 0.62(2) 1 calc GR . P A 1
H28B H 0.7959 0.3708 0.5013 0.124 Uiso 0.62(2) 1 calc GR . P A 1
H28C H 0.9021 0.4377 0.4892 0.124 Uiso 0.62(2) 1 calc GR . P A 1
C29 C 0.8535(10) 0.814(2) 0.4901(10) 0.083(2) Uani 0.62(2) 1 d . . P A 1
H29A H 0.8391 0.8451 0.4423 0.124 Uiso 0.62(2) 1 calc GR . P A 1
H29B H 0.9233 0.8044 0.4984 0.124 Uiso 0.62(2) 1 calc GR . P A 1
H29C H 0.8284 0.8995 0.5201 0.124 Uiso 0.62(2) 1 calc GR . P A 1
C28A C 0.851(2) 0.526(4) 0.4573(16) 0.083(2) Uani 0.37(2) 1 d . U P A 2
H28D H 0.8317 0.4111 0.4653 0.124 Uiso 0.37(2) 1 calc GR . P A 2
H28E H 0.9210 0.5364 0.4643 0.124 Uiso 0.37(2) 1 calc GR . P A 2
H28F H 0.8319 0.5582 0.4102 0.124 Uiso 0.37(2) 1 calc GR . P A 2
C29A C 0.8607(18) 0.738(4) 0.4593(16) 0.083(2) Uani 0.37(2) 1 d . U P A 2
H29D H 0.8510 0.6968 0.4124 0.124 Uiso 0.37(2) 1 calc GR . P A 2
H29E H 0.9291 0.7301 0.4735 0.124 Uiso 0.37(2) 1 calc GR . P A 2
H29F H 0.8402 0.8547 0.4611 0.124 Uiso 0.37(2) 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 C15 1.722(7) . ?
S1 C18 1.739(7) . ?
S2 C14 1.740(7) . ?
S2 C16 1.738(7) . ?
O3 H3 0.59(8) . ?
O3 C8 1.337(10) . ?
N4 C6 1.396(8) . ?
N4 C18 1.298(8) . ?
N5 H5 0.8600 . ?
N5 C11 1.394(8) . ?
N5 C16 1.297(8) . ?
C6 C15 1.389(9) . ?
C6 C21 1.405(9) . ?
C7 C8 1.404(9) . ?
C7 C13 1.383(9) . ?
C7 C18 1.488(9) . ?
C8 C9 1.413(9) . ?
C9 C10 1.384(9) . ?
C9 C16 1.448(9) . ?
C10 H10 0.9300 . ?
C10 C12 1.379(9) . ?
C11 C14 1.410(9) . ?
C11 C17 1.377(9) . ?
C12 C13 1.394(9) . ?
C12 C24 1.514(10) . ?
C13 H13 0.9300 . ?
C14 C26 1.377(9) . ?
C15 C20 1.385(9) . ?
C17 H17 0.9300 . ?
C17 C23 1.348(9) . ?
C19 H19 0.9300 . ?
C19 C21 1.355(9) . ?
C19 C25 1.395(10) . ?
C20 H20 0.9300 . ?
C20 C25 1.376(9) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.380(9) . ?
C22 C26 1.384(10) . ?
C23 H23 0.9300 . ?
C24 C27 1.512(9) . ?
C24 C28 1.581(18) . ?
C24 C29 1.584(18) . ?
C24 C28A 1.45(3) . ?
C24 C29A 1.45(3) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C28A H28D 0.9600 . ?
C28A H28E 0.9600 . ?
C28A H28F 0.9600 . ?
C29A H29D 0.9600 . ?
C29A H29E 0.9600 . ?
C29A H29F 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
C15 S1 C18 88.9(4) . . ?
C16 S2 C14 90.0(4) . . ?
C8 O3 H3 110(10) . . ?
C18 N4 C6 110.9(7) . . ?
C11 N5 H5 123.1 . . ?
C16 N5 H5 123.1 . . ?
C16 N5 C11 113.8(7) . . ?
N4 C6 C21 125.1(7) . . ?
C15 C6 N4 114.0(7) . . ?
C15 C6 C21 120.9(7) . . ?
C8 C7 C18 122.0(7) . . ?
C13 C7 C8 119.2(7) . . ?
C13 C7 C18 118.8(7) . . ?
O3 C8 C7 119.2(7) . . ?
O3 C8 C9 122.9(7) . . ?
C7 C8 C9 117.9(8) . . ?
C8 C9 C16 119.7(7) . . ?
C10 C9 C8 119.8(7) . . ?
C10 C9 C16 120.6(7) . . ?
C9 C10 H10 118.1 . . ?
C12 C10 C9 123.9(7) . . ?
C12 C10 H10 118.1 . . ?
N5 C11 C14 112.5(7) . . ?
C17 C11 N5 128.4(8) . . ?
C17 C11 C14 119.0(7) . . ?
C10 C12 C13 114.9(7) . . ?
C10 C12 C24 122.6(7) . . ?
C13 C12 C24 122.4(7) . . ?
C7 C13 C12 124.3(7) . . ?
C7 C13 H13 117.8 . . ?
C12 C13 H13 117.8 . . ?
C11 C14 S2 109.8(6) . . ?
C26 C14 S2 129.0(7) . . ?
C26 C14 C11 121.1(7) . . ?
C6 C15 S1 110.5(6) . . ?
C20 C15 S1 129.4(7) . . ?
C20 C15 C6 120.1(7) . . ?
N5 C16 S2 114.0(6) . . ?
N5 C16 C9 123.4(7) . . ?
C9 C16 S2 122.6(6) . . ?
C11 C17 H17 120.2 . . ?
C23 C17 C11 119.5(8) . . ?
C23 C17 H17 120.2 . . ?
N4 C18 S1 115.7(6) . . ?
N4 C18 C7 120.4(7) . . ?
C7 C18 S1 123.9(6) . . ?
C21 C19 H19 119.3 . . ?
C21 C19 C25 121.5(8) . . ?
C25 C19 H19 119.3 . . ?
C15 C20 H20 120.6 . . ?
C25 C20 C15 118.8(8) . . ?
C25 C20 H20 120.6 . . ?
C6 C21 H21 121.0 . . ?
C19 C21 C6 118.0(8) . . ?
C19 C21 H21 121.0 . . ?
C23 C22 H22 119.9 . . ?
C23 C22 C26 120.2(7) . . ?
C26 C22 H22 119.9 . . ?
C17 C23 C22 122.0(8) . . ?
C17 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C12 C24 C28 109.2(9) . . ?
C12 C24 C29 107.0(8) . . ?
C27 C24 C12 111.8(7) . . ?
C27 C24 C28 99.8(9) . . ?
C27 C24 C29 100.4(9) . . ?
C28 C24 C29 127.7(14) . . ?
C28A C24 C12 116.2(14) . . ?
C28A C24 C27 117.5(15) . . ?
C29A C24 C12 113.0(12) . . ?
C29A C24 C27 122.2(14) . . ?
C29A C24 C28A 71(2) . . ?
C19 C25 H25 119.6 . . ?
C20 C25 C19 120.7(8) . . ?
C20 C25 H25 119.6 . . ?
C14 C26 C22 118.1(8) . . ?
C14 C26 H26 120.9 . . ?
C22 C26 H26 120.9 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C24 C28A H28D 109.5 . . ?
C24 C28A H28E 109.5 . . ?
C24 C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C24 C29A H29D 109.5 . . ?
C24 C29A H29E 109.5 . . ?
C24 C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 N5 0.59(8) 2.09(8) 2.611(8) 148(13) .
C10 H10 S2 0.93 2.66 3.103(8) 109.8 .
C13 H13 N4 0.93 2.46 2.814(10) 102.6 .
C23 H23 O3 0.93 2.97 3.673(10) 133.2 2_545

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 C15 C20 C25 -178.4(6) . . . . ?
S2 C14 C26 C22 -179.9(6) . . . . ?
O3 C8 C9 C10 178.7(7) . . . . ?
O3 C8 C9 C16 -1.8(11) . . . . ?
N4 C6 C15 S1 -0.1(8) . . . . ?
N4 C6 C15 C20 -179.1(6) . . . . ?
N4 C6 C21 C19 178.5(7) . . . . ?
N5 C11 C14 S2 0.6(8) . . . . ?
N5 C11 C14 C26 -179.0(6) . . . . ?
N5 C11 C17 C23 179.6(7) . . . . ?
C6 N4 C18 S1 1.7(7) . . . . ?
C6 N4 C18 C7 -178.3(6) . . . . ?
C6 C15 C20 C25 0.4(11) . . . . ?
C7 C8 C9 C10 -1.1(10) . . . . ?
C7 C8 C9 C16 178.5(6) . . . . ?
C8 C7 C13 C12 -0.2(11) . . . . ?
C8 C7 C18 S1 4.7(9) . . . . ?
C8 C7 C18 N4 -175.3(6) . . . . ?
C8 C9 C10 C12 1.9(11) . . . . ?
C8 C9 C16 S2 -175.5(5) . . . . ?
C8 C9 C16 N5 2.5(11) . . . . ?
C9 C10 C12 C13 -1.8(10) . . . . ?
C9 C10 C12 C24 -178.4(7) . . . . ?
C10 C9 C16 S2 4.1(10) . . . . ?
C10 C9 C16 N5 -177.9(7) . . . . ?
C10 C12 C13 C7 0.9(11) . . . . ?
C10 C12 C24 C27 -152.2(7) . . . . ?
C10 C12 C24 C28 -42.7(12) . . . . ?
C10 C12 C24 C29 98.8(11) . . . . ?
C10 C12 C24 C28A -13.6(19) . . . . ?
C10 C12 C24 C29A 65.2(19) . . . . ?
C11 N5 C16 S2 -0.6(8) . . . . ?
C11 N5 C16 C9 -178.7(6) . . . . ?
C11 C14 C26 C22 -0.4(11) . . . . ?
C11 C17 C23 C22 -1.6(12) . . . . ?
C13 C7 C8 O3 -179.5(7) . . . . ?
C13 C7 C8 C9 0.3(10) . . . . ?
C13 C7 C18 S1 -174.6(5) . . . . ?
C13 C7 C18 N4 5.4(10) . . . . ?
C13 C12 C24 C27 31.4(11) . . . . ?
C13 C12 C24 C28 140.9(10) . . . . ?
C13 C12 C24 C29 -77.5(11) . . . . ?
C13 C12 C24 C28A 170.1(16) . . . . ?
C13 C12 C24 C29A -111.2(17) . . . . ?
C14 S2 C16 N5 0.7(6) . . . . ?
C14 S2 C16 C9 178.9(6) . . . . ?
C14 C11 C17 C23 2.5(11) . . . . ?
C15 S1 C18 N4 -1.5(6) . . . . ?
C15 S1 C18 C7 178.5(6) . . . . ?
C15 C6 C21 C19 0.1(11) . . . . ?
C15 C20 C25 C19 0.2(11) . . . . ?
C16 S2 C14 C11 -0.7(5) . . . . ?
C16 S2 C14 C26 178.9(7) . . . . ?
C16 N5 C11 C14 0.0(9) . . . . ?
C16 N5 C11 C17 -177.3(7) . . . . ?
C16 C9 C10 C12 -177.6(6) . . . . ?
C17 C11 C14 S2 178.1(5) . . . . ?
C17 C11 C14 C26 -1.5(11) . . . . ?
C18 S1 C15 C6 0.8(6) . . . . ?
C18 S1 C15 C20 179.7(7) . . . . ?
C18 N4 C6 C15 -1.0(9) . . . . ?
C18 N4 C6 C21 -179.5(6) . . . . ?
C18 C7 C8 O3 1.2(10) . . . . ?
C18 C7 C8 C9 -179.0(6) . . . . ?
C18 C7 C13 C12 179.1(6) . . . . ?
C21 C6 C15 S1 178.5(5) . . . . ?
C21 C6 C15 C20 -0.5(11) . . . . ?
C21 C19 C25 C20 -0.7(12) . . . . ?
C23 C22 C26 C14 1.4(12) . . . . ?
C24 C12 C13 C7 177.6(7) . . . . ?
C25 C19 C21 C6 0.5(11) . . . . ?
C26 C22 C23 C17 -0.4(12) . . . . ?

_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 -0.079 0.113 0.416 14.3 0.0 ?
2 0.079 -0.113 0.584 14.3 0.0 ?
3 0.421 0.387 0.916 14.3 0.0 ?
4 0.579 0.613 0.084 14.3 0.0 ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
