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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xrf27062024c_auto
_database_code_depnum_ccdc_archive 'CCDC 2390767'
loop_
_audit_author_name
_audit_author_address
'Malleswara Kuram'
; CDRI
India
;
_audit_update_record             
;
2024-10-14 deposited with the CCDC.	2025-01-20 downloaded from the CCDC.
;
_audit_creation_date             2024-10-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H31 N3 O3 S'
_chemical_formula_sum            'C26 H31 N3 O3 S'
_chemical_formula_weight         465.60
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C26 H31 N3 O3 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           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                   12.6627(2)
_cell_length_b                   15.3055(2)
_cell_length_c                   12.8279(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.373(2)
_cell_angle_gamma                90
_cell_volume                     2437.34(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10343
_cell_measurement_temperature    291.86(10)
_cell_measurement_theta_max      77.8100
_cell_measurement_theta_min      3.5600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.437
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.88a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17447
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.005
_diffrn_reflns_theta_min         3.560
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      291.86(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -75.00  21.00   0.50    0.07    --  -47.50  89.00-131.00  192
  2  ω     28.00  53.00   0.50    0.07    --   47.50 -89.00 113.00   50
  3  ω   -155.00 -88.00   0.50    0.27    --  -91.75 -89.00 113.00  134
  4  ω    -79.00 -54.00   0.50    0.27    --  -91.75  89.00-131.00   50
  5  ω     37.00 105.00   0.50    0.27    --  109.69 -89.00 113.00  136
  6  ω    125.00 154.00   0.50    0.27    --  109.69  89.00-131.00   58
  7  ω    -23.00  19.00   0.50    0.07    --  -47.50  19.00 -60.00   84
  8  ω   -112.00 -32.00   0.50    0.07    --  -47.50 -57.00 120.00  160
  9  ω    -17.00   9.00   0.50    0.07    --  -47.50  19.00-120.00   52
 10  ω    -80.00 -32.00   0.50    0.27    --  -91.75 125.00 -30.00   96
 11  ω   -108.00 -82.00   0.50    0.27    --  -91.75 -38.00 150.00   52
 12  ω    -52.00 -19.00   0.50    0.27    --  -91.75  57.00  60.00   66
 13  ω   -162.00-127.00   0.50    0.27    --  -91.75 -38.00 150.00   70
 14  ω     37.00  62.00   0.50    0.27    --  109.69 -57.00-120.00   50
 15  ω     37.00  62.00   0.50    0.27    --  109.69 -57.00 -30.00   50
 16  ω     40.00  73.00   0.50    0.27    --  109.69-125.00 -90.00   66
 17  ω     78.00 103.00   0.50    0.27    --  109.69-125.00 -90.00   50
 18  ω     37.00  65.00   0.50    0.27    --  109.69 -57.00 -90.00   56
 19  ω     38.00  64.00   0.50    0.27    --  109.69 -57.00 -60.00   52
 20  ω     47.00 108.00   0.50    0.27    --  109.69-125.00  90.00  122
 21  ω     39.00  64.00   0.50    0.27    --  109.69 -57.00-180.00   50
 22  ω     43.00  68.00   0.50    0.27    --  109.69 -57.00  30.00   50
 23  ω     95.00 121.00   0.50    0.27    --  109.69  57.00 -60.00   52
 24  ω    144.00 176.00   0.50    0.27    --  109.69  57.00 -60.00   64
 25  ω     38.00  64.00   0.50    0.27    --  109.69 -57.00 150.00   52
 26  ω     38.00 104.00   0.50    0.27    --  109.69 -77.00 -90.00  132
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0374896000
_diffrn_orient_matrix_UB_12      -0.0901088000
_diffrn_orient_matrix_UB_13      -0.0466701000
_diffrn_orient_matrix_UB_21      0.0619240000
_diffrn_orient_matrix_UB_22      0.0146694000
_diffrn_orient_matrix_UB_23      -0.0905955000
_diffrn_orient_matrix_UB_31      0.1007146000
_diffrn_orient_matrix_UB_32      -0.0424244000
_diffrn_orient_matrix_UB_33      0.0680471000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4136
_reflns_number_total             4961
_reflns_odcompleteness_completeness 99.89
_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 1.171.42.88a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.88a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.88a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.0036(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4961
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.060
_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)+(0.0707P)²+0.2638P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1302
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C19(H19)
2.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C21(H21A,H21B), C25(H25A,H25B), C22(H22A,
 H22B), C24(H24A,H24B), C23(H23A,H23B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C1(H1), C4(H4), C6(H6), C11(H11), C10(H10), C9(H9)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C7(H7A,H7B,H7C)
;
_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
S S 0.38240(4) 0.65329(3) 0.53654(3) 0.06559(16) Uani 1 1 d . . . . .
N002 N 0.26992(10) 0.56522(8) 0.82969(9) 0.0526(3) Uani 1 1 d . . . . .
H8 H -0.0080(17) 0.4563(14) 0.6082(18) 0.082(6) Uiso 1 1 d . . . . .
N004 N 0.63332(10) 0.61505(9) 0.81618(11) 0.0579(3) Uani 1 1 d . . . . .
N005 N 0.40306(11) 0.55861(8) 0.59746(10) 0.0582(3) Uani 1 1 d . . . . .
OB O 0.36558(13) 0.63522(10) 0.42508(10) 0.0892(4) Uani 1 1 d . . . . .
O007 O 0.75744(14) 0.74554(10) 0.94002(14) 0.0985(5) Uani 1 1 d . . . . .
C15 C 0.30228(12) 0.54065(8) 0.73711(10) 0.0468(3) Uani 1 1 d . . . . .
C14 C 0.21972(12) 0.50318(9) 0.66788(11) 0.0511(3) Uani 1 1 d . . . . .
C20 C 0.50114(13) 0.49916(9) 0.76742(12) 0.0549(3) Uani 1 1 d . . . . .
C19 C 0.41139(12) 0.56012(9) 0.71502(11) 0.0492(3) Uani 1 1 d . . . . .
H19 H 0.430942 0.619581 0.739928 0.059 Uiso 1 1 calc R U . . .
C12 C 0.16213(13) 0.54540(10) 0.81773(13) 0.0576(4) Uani 1 1 d . . . . .
C2 C 0.26304(14) 0.69864(10) 0.56444(12) 0.0576(4) Uani 1 1 d . . . . .
C17 C 0.23002(15) 0.47295(10) 0.55931(12) 0.0623(4) Uani 1 1 d . . . . .
H17A H 0.184454 0.508342 0.505825 0.075 Uiso 1 1 calc R U . . .
H17B H 0.206396 0.412713 0.549233 0.075 Uiso 1 1 calc R U . . .
C13 C 0.12790(13) 0.50664(10) 0.71690(13) 0.0569(4) Uani 1 1 d . . . . .
C18 C 0.34612(16) 0.48030(11) 0.54652(12) 0.0665(4) Uani 1 1 d . . . . .
H18A H 0.384787 0.428588 0.576640 0.080 Uiso 1 1 calc R U . . .
H18B H 0.347746 0.481412 0.471245 0.080 Uiso 1 1 calc R U . . .
C3 C 0.26607(15) 0.74414(10) 0.65872(13) 0.0632(4) Uani 1 1 d . . . . .
H3 H 0.331600 0.756974 0.703108 0.076 Uiso 1 1 calc R U . . .
C16 C 0.33340(15) 0.61370(12) 0.91614(13) 0.0688(4) Uani 1 1 d . . . . .
H16A H 0.405013 0.590100 0.932407 0.103 Uiso 1 1 calc R U . . .
H16B H 0.301056 0.609389 0.977624 0.103 Uiso 1 1 calc R U . . .
H16C H 0.336454 0.673918 0.896008 0.103 Uiso 1 1 calc R U . . .
C1 C 0.16527(15) 0.68428(11) 0.49637(13) 0.0670(4) Uani 1 1 d . . . . .
H1 H 0.163086 0.656326 0.431607 0.080 Uiso 1 1 calc R U . . .
C C 0.48233(17) 0.42557(11) 0.81422(14) 0.0681(4) Uani 1 1 d . . . . .
C21 C 0.61153(14) 0.53132(12) 0.76205(15) 0.0671(4) Uani 1 1 d . . . . .
H21A H 0.664609 0.488816 0.794893 0.081 Uiso 1 1 calc R U . . .
H21B H 0.617623 0.537682 0.688228 0.081 Uiso 1 1 calc R U . . .
C4 C 0.17093(16) 0.76991(13) 0.68547(15) 0.0745(5) Uani 1 1 d . . . . .
H4 H 0.173077 0.800217 0.748688 0.089 Uiso 1 1 calc R U . . .
C25 C 0.70930(16) 0.66906(14) 0.77282(16) 0.0756(5) Uani 1 1 d . . . . .
H25A H 0.683059 0.677982 0.697287 0.091 Uiso 1 1 calc R U . . .
H25B H 0.778530 0.639869 0.782301 0.091 Uiso 1 1 calc R U . . .
C6 C 0.07114(16) 0.71159(12) 0.52494(16) 0.0753(5) Uani 1 1 d . . . . .
H6 H 0.005827 0.702484 0.478415 0.090 Uiso 1 1 calc R U . . .
C22 C 0.66990(15) 0.60536(13) 0.93003(14) 0.0690(4) Uani 1 1 d . . . . .
H22A H 0.737918 0.574177 0.944277 0.083 Uiso 1 1 calc R U . . .
H22B H 0.617752 0.571508 0.959115 0.083 Uiso 1 1 calc R U . . .
C8 C 0.01928(15) 0.48397(13) 0.68285(19) 0.0767(5) Uani 1 1 d . . . . .
C5 C 0.07187(17) 0.75213(13) 0.62115(17) 0.0766(5) Uani 1 1 d . . . . .
C11 C 0.09091(17) 0.56022(14) 0.88606(17) 0.0794(5) Uani 1 1 d . . . . .
H11 H 0.113604 0.585117 0.952862 0.095 Uiso 1 1 calc R U . . .
C10 C -0.01525(19) 0.53601(19) 0.8495(2) 0.1007(8) Uani 1 1 d . . . . .
H10 H -0.064676 0.544729 0.893313 0.121 Uiso 1 1 calc R U . . .
C24 C 0.7218(2) 0.75529(15) 0.8289(2) 0.0996(7) Uani 1 1 d . . . . .
H24A H 0.773190 0.790725 0.800752 0.119 Uiso 1 1 calc R U . . .
H24B H 0.653180 0.785637 0.815184 0.119 Uiso 1 1 calc R U . . .
C9 C -0.05053(18) 0.49949(18) 0.7505(2) 0.0974(7) Uani 1 1 d . . . . .
H9 H -0.122898 0.485047 0.729072 0.117 Uiso 1 1 calc R U . . .
C23 C 0.6838(2) 0.69330(17) 0.9825(2) 0.0948(7) Uani 1 1 d . . . . .
H23A H 0.614668 0.722657 0.972310 0.114 Uiso 1 1 calc R U . . .
H23B H 0.709920 0.685911 1.058316 0.114 Uiso 1 1 calc R U . . .
C7 C -0.0325(2) 0.7748(2) 0.6554(3) 0.1197(10) Uani 1 1 d . . . . .
H7A H -0.086444 0.732392 0.627109 0.180 Uiso 1 1 calc R U . . .
H7B H -0.055861 0.831716 0.629214 0.180 Uiso 1 1 calc R U . . .
H7C H -0.021280 0.774504 0.731627 0.180 Uiso 1 1 calc R U . . .
O2 O 0.46854(11) 0.70888(9) 0.58475(12) 0.0825(4) Uani 1 1 d . . . . .
HA H 0.5426(15) 0.3845(13) 0.8461(15) 0.068(5) Uiso 1 1 d . . . . .
HB H 0.4066(17) 0.4077(14) 0.8188(16) 0.079(6) Uiso 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
S N005 1.6426(13) . ?
S OB 1.4304(14) . ?
S C2 1.7628(18) . ?
S O2 1.4249(15) . ?
N002 C15 1.3827(17) . ?
N002 C12 1.377(2) . ?
N002 C16 1.440(2) . ?
N004 C21 1.458(2) . ?
N004 C25 1.459(2) . ?
N004 C22 1.450(2) . ?
N005 C19 1.4910(17) . ?
N005 C18 1.483(2) . ?
O007 C24 1.416(3) . ?
O007 C23 1.416(3) . ?
C15 C14 1.358(2) . ?
C15 C19 1.494(2) . ?
C14 C17 1.498(2) . ?
C14 C13 1.428(2) . ?
C20 C19 1.521(2) . ?
C20 C 1.320(2) . ?
C20 C21 1.496(2) . ?
C19 H19 0.9800 . ?
C12 C13 1.411(2) . ?
C12 C11 1.395(2) . ?
C2 C3 1.390(2) . ?
C2 C1 1.385(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.515(3) . ?
C13 C8 1.402(2) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C3 H3 0.9300 . ?
C3 C4 1.374(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C1 H1 0.9300 . ?
C1 C6 1.379(3) . ?
C HA 1.01(2) . ?
C HB 1.01(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C4 H4 0.9300 . ?
C4 C5 1.386(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C24 1.496(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.380(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.500(3) . ?
C8 H8 1.04(2) . ?
C8 C9 1.376(3) . ?
C5 C7 1.512(3) . ?
C11 H11 0.9300 . ?
C11 C10 1.384(4) . ?
C10 H10 0.9300 . ?
C10 C9 1.378(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C9 H9 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 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
N005 S C2 108.25(7) . . ?
OB S N005 106.46(8) . . ?
OB S C2 108.33(9) . . ?
O2 S N005 106.49(8) . . ?
O2 S OB 119.97(9) . . ?
O2 S C2 106.88(8) . . ?
C15 N002 C16 125.91(14) . . ?
C12 N002 C15 107.43(12) . . ?
C12 N002 C16 126.14(13) . . ?
C21 N004 C25 113.17(14) . . ?
C22 N004 C21 112.50(14) . . ?
C22 N004 C25 109.76(13) . . ?
C19 N005 S 116.13(9) . . ?
C18 N005 S 119.05(11) . . ?
C18 N005 C19 112.93(12) . . ?
C24 O007 C23 110.10(17) . . ?
N002 C15 C19 123.39(12) . . ?
C14 C15 N002 110.87(13) . . ?
C14 C15 C19 125.56(12) . . ?
C15 C14 C17 122.80(14) . . ?
C15 C14 C13 106.56(13) . . ?
C13 C14 C17 130.46(14) . . ?
C C20 C19 122.58(16) . . ?
C C20 C21 123.76(17) . . ?
C21 C20 C19 113.65(13) . . ?
N005 C19 C15 107.76(11) . . ?
N005 C19 C20 109.59(11) . . ?
N005 C19 H19 107.9 . . ?
C15 C19 C20 115.61(12) . . ?
C15 C19 H19 107.9 . . ?
C20 C19 H19 107.9 . . ?
N002 C12 C13 108.26(13) . . ?
N002 C12 C11 130.07(17) . . ?
C11 C12 C13 121.65(17) . . ?
C3 C2 S 119.76(13) . . ?
C1 C2 S 120.34(13) . . ?
C1 C2 C3 119.75(16) . . ?
C14 C17 H17A 109.7 . . ?
C14 C17 H17B 109.7 . . ?
C14 C17 C18 110.00(13) . . ?
H17A C17 H17B 108.2 . . ?
C18 C17 H17A 109.7 . . ?
C18 C17 H17B 109.7 . . ?
C12 C13 C14 106.84(13) . . ?
C8 C13 C14 133.44(17) . . ?
C8 C13 C12 119.65(17) . . ?
N005 C18 C17 114.22(13) . . ?
N005 C18 H18A 108.7 . . ?
N005 C18 H18B 108.7 . . ?
C17 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.08(16) . . ?
C4 C3 H3 120.5 . . ?
N002 C16 H16A 109.5 . . ?
N002 C16 H16B 109.5 . . ?
N002 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C2 C1 H1 120.1 . . ?
C6 C1 C2 119.76(17) . . ?
C6 C1 H1 120.1 . . ?
C20 C HA 121.7(11) . . ?
C20 C HB 121.1(12) . . ?
HA C HB 117.2(17) . . ?
N004 C21 C20 110.98(12) . . ?
N004 C21 H21A 109.4 . . ?
N004 C21 H21B 109.4 . . ?
C20 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C3 C4 H4 119.0 . . ?
C3 C4 C5 122.03(17) . . ?
C5 C4 H4 119.0 . . ?
N004 C25 H25A 109.8 . . ?
N004 C25 H25B 109.8 . . ?
N004 C25 C24 109.36(18) . . ?
H25A C25 H25B 108.3 . . ?
C24 C25 H25A 109.8 . . ?
C24 C25 H25B 109.8 . . ?
C1 C6 H6 119.3 . . ?
C1 C6 C5 121.35(18) . . ?
C5 C6 H6 119.3 . . ?
N004 C22 H22A 109.6 . . ?
N004 C22 H22B 109.6 . . ?
N004 C22 C23 110.26(18) . . ?
H22A C22 H22B 108.1 . . ?
C23 C22 H22A 109.6 . . ?
C23 C22 H22B 109.6 . . ?
C13 C8 H8 120.9(12) . . ?
C9 C8 H8 120.8(12) . . ?
C9 C8 C13 118.3(2) . . ?
C4 C5 C7 121.5(2) . . ?
C6 C5 C4 117.81(19) . . ?
C6 C5 C7 120.7(2) . . ?
C12 C11 H11 121.7 . . ?
C10 C11 C12 116.6(2) . . ?
C10 C11 H11 121.7 . . ?
C11 C10 H10 118.7 . . ?
C9 C10 C11 122.5(2) . . ?
C9 C10 H10 118.7 . . ?
O007 C24 C25 111.93(18) . . ?
O007 C24 H24A 109.2 . . ?
O007 C24 H24B 109.2 . . ?
C25 C24 H24A 109.2 . . ?
C25 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C8 C9 C10 121.3(2) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
O007 C23 C22 111.23(18) . . ?
O007 C23 H23A 109.4 . . ?
O007 C23 H23B 109.4 . . ?
C22 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 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
S N005 C19 C15 94.38(12) . . . . ?
S N005 C19 C20 -139.06(11) . . . . ?
S N005 C18 C17 -79.23(15) . . . . ?
S C2 C3 C4 -172.17(13) . . . . ?
S C2 C1 C6 172.66(13) . . . . ?
N002 C15 C14 C17 177.79(13) . . . . ?
N002 C15 C14 C13 2.18(16) . . . . ?
N002 C15 C19 N005 -156.87(12) . . . . ?
N002 C15 C19 C20 80.19(16) . . . . ?
N002 C12 C13 C14 0.31(16) . . . . ?
N002 C12 C13 C8 -176.97(14) . . . . ?
N002 C12 C11 C10 177.21(18) . . . . ?
N004 C25 C24 O007 58.0(2) . . . . ?
N004 C22 C23 O007 -57.7(2) . . . . ?
N005 S C2 C3 82.90(14) . . . . ?
N005 S C2 C1 -92.83(14) . . . . ?
OB S N005 C19 -173.88(11) . . . . ?
OB S N005 C18 -33.63(15) . . . . ?
OB S C2 C3 -162.04(13) . . . . ?
OB S C2 C1 22.23(16) . . . . ?
C15 N002 C12 C13 0.99(16) . . . . ?
C15 N002 C12 C11 -177.22(17) . . . . ?
C15 C14 C17 C18 7.0(2) . . . . ?
C15 C14 C13 C12 -1.51(16) . . . . ?
C15 C14 C13 C8 175.24(17) . . . . ?
C14 C15 C19 N005 17.90(18) . . . . ?
C14 C15 C19 C20 -105.05(16) . . . . ?
C14 C17 C18 N005 -37.91(18) . . . . ?
C14 C13 C8 C9 -177.29(19) . . . . ?
C19 N005 C18 C17 62.22(18) . . . . ?
C19 C15 C14 C17 2.5(2) . . . . ?
C19 C15 C14 C13 -173.15(13) . . . . ?
C19 C20 C21 N004 60.76(18) . . . . ?
C12 N002 C15 C14 -2.02(16) . . . . ?
C12 N002 C15 C19 173.43(12) . . . . ?
C12 C13 C8 C9 -0.9(3) . . . . ?
C12 C11 C10 C9 -0.4(4) . . . . ?
C2 S N005 C19 -57.60(13) . . . . ?
C2 S N005 C18 82.66(13) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C2 C1 C6 C5 -0.9(3) . . . . ?
C17 C14 C13 C12 -176.65(15) . . . . ?
C17 C14 C13 C8 0.1(3) . . . . ?
C13 C14 C17 C18 -178.56(15) . . . . ?
C13 C12 C11 C10 -0.8(3) . . . . ?
C13 C8 C9 C10 -0.2(3) . . . . ?
C18 N005 C19 C15 -48.25(16) . . . . ?
C18 N005 C19 C20 78.31(16) . . . . ?
C3 C2 C1 C6 -3.1(2) . . . . ?
C3 C4 C5 C6 -3.7(3) . . . . ?
C3 C4 C5 C7 175.3(2) . . . . ?
C16 N002 C15 C14 -174.07(14) . . . . ?
C16 N002 C15 C19 1.4(2) . . . . ?
C16 N002 C12 C13 173.02(15) . . . . ?
C16 N002 C12 C11 -5.2(3) . . . . ?
C1 C2 C3 C4 3.6(2) . . . . ?
C1 C6 C5 C4 4.2(3) . . . . ?
C1 C6 C5 C7 -174.8(2) . . . . ?
C C20 C19 N005 -110.90(16) . . . . ?
C C20 C19 C15 11.1(2) . . . . ?
C C20 C21 N004 -118.36(18) . . . . ?
C21 N004 C25 C24 176.78(16) . . . . ?
C21 N004 C22 C23 -176.15(15) . . . . ?
C21 C20 C19 N005 69.97(15) . . . . ?
C21 C20 C19 C15 -168.05(12) . . . . ?
C25 N004 C21 C20 -151.61(15) . . . . ?
C25 N004 C22 C23 56.9(2) . . . . ?
C22 N004 C21 C20 83.25(17) . . . . ?
C22 N004 C25 C24 -56.6(2) . . . . ?
C11 C12 C13 C14 178.70(15) . . . . ?
C11 C12 C13 C8 1.4(2) . . . . ?
C11 C10 C9 C8 0.9(4) . . . . ?
C24 O007 C23 C22 57.7(3) . . . . ?
C23 O007 C24 C25 -58.4(3) . . . . ?
O2 S N005 C19 57.02(13) . . . . ?
O2 S N005 C18 -162.73(13) . . . . ?
O2 S C2 C3 -31.46(15) . . . . ?
O2 S C2 C1 152.81(13) . . . . ?

_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 1.538
_oxdiff_exptl_absorpt_empirical_full_min 0.595
