# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_Compound4aa
_database_code_depnum_ccdc_archive 'CCDC 2237334'
loop_
_audit_author_name
_audit_author_address
'K C Kumara Swamy'
;University of Hyderabad
India
;
_audit_update_record             
;
2023-01-20 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;
_audit_creation_date             2022-09-07
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H21 N O4 S'
_chemical_formula_sum            'C24 H21 N O4 S'
_chemical_formula_weight         419.48
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   5.9615(2)
_cell_length_b                   14.5594(7)
_cell_length_c                   23.8714(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2071.92(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4150
_cell_measurement_temperature    297.4(5)
_cell_measurement_theta_max      25.9990
_cell_measurement_theta_min      2.1990
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.963
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2136
_diffrn_reflns_av_unetI/netI     0.1538
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            8679
_diffrn_reflns_point_group_measured_fraction_full 0.925
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.206
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.4(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00  -5.00   0.50   18.00    --  -15.60  -3.00 -16.00   52
  2  ω     -8.00  43.00   0.50   18.00    --   16.22 -61.00   0.00  102
  3  ω    -52.00 -20.00   0.50   18.00    --   16.22 -61.00   0.00   64
  4  ω   -100.00 -39.00   0.50   18.00    --  -15.60  -3.00 -16.00  122
  5  ω    -71.00 -35.00   0.50   18.00    --  -15.60 129.00 -68.00   72
  6  ω    -46.00 -18.00   0.50   18.00    --  -15.60 135.00  18.00   56
  7  ω     20.00  45.00   0.50   18.00    --  -15.60  45.00 150.00   50
  8  ω    -36.00  -1.00   0.50   18.00    --  -15.60  45.00 150.00   70
  9  ω    -86.00   2.00   0.50   18.00    --  -15.60 -45.00  90.00  176
 10  ω    -16.00  16.00   0.50   18.00    --  -15.60 -94.00-120.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0015261000
_diffrn_orient_matrix_UB_12      -0.0122594000
_diffrn_orient_matrix_UB_13      -0.0287502000
_diffrn_orient_matrix_UB_21      0.0045065000
_diffrn_orient_matrix_UB_22      -0.0471224000
_diffrn_orient_matrix_UB_23      0.0074662000
_diffrn_orient_matrix_UB_31      -0.1188959000
_diffrn_orient_matrix_UB_32      -0.0019270000
_diffrn_orient_matrix_UB_33      -0.0000817000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.612
_reflns_Friedel_fraction_full    0.845
_reflns_Friedel_fraction_max     0.845
_reflns_number_gt                2113
_reflns_number_total             3376
_reflns_odcompleteness_completeness 97.83
_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.
 
 _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 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (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         0.475
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details 
;
 Flack x determined using 463 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.32(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3376
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1321
_refine_ls_R_factor_gt           0.0952
_refine_ls_restrained_S_all      1.001
_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)+(0.1712P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2346
_refine_ls_wR_factor_ref         0.2916
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C22) = Uanis(C23)
3.a Ternary CH refined with riding coordinates:
 C1(H1), C4(H4)
3.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C5(H5A,H5B)
3.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C8(H8), C15(H15), C20(H20), C12(H12), C11(H11), C24(H24), C9(H9),
 C18(H18), C10(H10), C17(H17), C16(H16), C23(H23), C21(H21), C22(H22)
;
_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 -0.8221(3) -0.57812(17) -0.30651(10) 0.0382(7) Uani 1 1 d . . . . .
O2 O -0.4086(9) -0.6682(4) -0.3853(3) 0.0445(18) Uani 1 1 d . . . . .
O1 O -0.6273(10) -0.6542(5) -0.4957(3) 0.0452(18) Uani 1 1 d . . . . .
O4 O -1.0619(9) -0.5630(5) -0.3081(3) 0.0477(18) Uani 1 1 d . . . . .
N1 N -0.7406(10) -0.5818(5) -0.3710(3) 0.0352(18) Uani 1 1 d . . . . .
O3 O -0.6778(12) -0.5147(5) -0.2786(3) 0.0511(19) Uani 1 1 d . . . . .
C3 C -0.5317(13) -0.5678(7) -0.4903(4) 0.041(2) Uani 1 1 d . . . . .
C1 C -0.5011(12) -0.5784(7) -0.3849(4) 0.035(2) Uani 1 1 d . . . . .
H1 H -0.423815 -0.542115 -0.356244 0.042 Uiso 1 1 calc R . . . .
C7 C -0.4964(15) -0.5281(8) -0.5460(5) 0.047(3) Uani 1 1 d . . . . .
C2 C -0.4762(14) -0.5293(7) -0.4413(4) 0.036(2) Uani 1 1 d . . . . .
C13 C -0.4149(14) -0.4293(7) -0.4360(4) 0.040(2) Uani 1 1 d . . . . .
C4 C -0.7269(14) -0.6967(7) -0.4457(4) 0.039(2) Uani 1 1 d . . . . .
H4 H -0.822259 -0.747188 -0.458769 0.046 Uiso 1 1 calc R . . . .
C6 C -0.8772(15) -0.6302(7) -0.4150(5) 0.046(3) Uani 1 1 d . . . . .
H6A H -0.938964 -0.585761 -0.441112 0.055 Uiso 1 1 calc R . . . .
H6B H -1.000545 -0.662944 -0.397639 0.055 Uiso 1 1 calc R . . . .
C19 C -0.7773(15) -0.6878(7) -0.2773(4) 0.040(2) Uani 1 1 d . . . . .
C14 C -0.2152(16) -0.4018(7) -0.4109(5) 0.052(3) Uani 1 1 d . . . . .
H14 H -0.115731 -0.446438 -0.398225 0.063 Uiso 1 1 calc R . . . .
C8 C -0.661(2) -0.5338(7) -0.5876(5) 0.054(3) Uani 1 1 d . . . . .
H8 H -0.793939 -0.564486 -0.579944 0.065 Uiso 1 1 calc R . . . .
C15 C -0.1610(19) -0.3119(7) -0.4043(5) 0.059(3) Uani 1 1 d . . . . .
H15 H -0.025533 -0.295370 -0.387769 0.071 Uiso 1 1 calc R . . . .
C20 C -0.5733(18) -0.7104(9) -0.2536(5) 0.066(4) Uani 1 1 d . . . . .
H20 H -0.459601 -0.666926 -0.251020 0.080 Uiso 1 1 calc R . . . .
C12 C -0.2983(18) -0.4822(9) -0.5589(5) 0.066(4) Uani 1 1 d . . . . .
H12 H -0.187536 -0.475410 -0.531821 0.079 Uiso 1 1 calc R . . . .
C11 C -0.265(2) -0.4454(10) -0.6140(5) 0.076(4) Uani 1 1 d . . . . .
H11 H -0.129770 -0.417709 -0.623717 0.091 Uiso 1 1 calc R . . . .
C5 C -0.5482(17) -0.7384(8) -0.4098(5) 0.050(3) Uani 1 1 d . . . . .
H5A H -0.617234 -0.774431 -0.380344 0.060 Uiso 1 1 calc R . . . .
H5B H -0.456421 -0.779161 -0.432346 0.060 Uiso 1 1 calc R . . . .
C24 C -0.9489(19) -0.7521(8) -0.2816(5) 0.058(3) Uani 1 1 d . . . . .
H24 H -1.085196 -0.737097 -0.298186 0.069 Uiso 1 1 calc R . . . .
C9 C -0.631(2) -0.4950(9) -0.6399(5) 0.067(3) Uani 1 1 d . . . . .
H9 H -0.743638 -0.498463 -0.666651 0.080 Uiso 1 1 calc R . . . .
C18 C -0.5587(18) -0.3617(7) -0.4539(5) 0.052(3) Uani 1 1 d . . . . .
H18 H -0.694437 -0.378180 -0.470207 0.062 Uiso 1 1 calc R . . . .
C10 C -0.436(2) -0.4520(10) -0.6518(5) 0.075(4) Uani 1 1 d . . . . .
H10 H -0.417804 -0.425885 -0.687083 0.090 Uiso 1 1 calc R . . . .
C17 C -0.507(2) -0.2709(8) -0.4481(6) 0.070(4) Uani 1 1 d . . . . .
H17 H -0.603808 -0.225884 -0.461447 0.084 Uiso 1 1 calc R . . . .
C16 C -0.306(2) -0.2464(8) -0.4219(5) 0.066(3) Uani 1 1 d . . . . .
H16 H -0.271845 -0.184722 -0.416479 0.079 Uiso 1 1 calc R . . . .
C23 C -0.910(2) -0.8401(8) -0.2603(6) 0.071(3) Uani 1 1 d . . . . .
H23 H -1.024058 -0.883598 -0.261319 0.085 Uiso 1 1 calc R . . . .
C21 C -0.541(2) -0.7970(9) -0.2343(6) 0.078(4) Uani 1 1 d . . . . .
H21 H -0.404605 -0.812623 -0.218104 0.093 Uiso 1 1 calc R . . . .
C22 C -0.710(2) -0.8626(8) -0.2384(6) 0.071(3) Uani 1 1 d . . . . .
H22 H -0.683680 -0.922209 -0.225966 0.085 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 O4 1.447(6) . ?
S1 N1 1.616(8) . ?
S1 O3 1.426(7) . ?
S1 C19 1.763(10) . ?
O2 C1 1.420(11) . ?
O2 C5 1.442(12) . ?
O1 C3 1.387(11) . ?
O1 C4 1.470(11) . ?
N1 C1 1.467(10) . ?
N1 C6 1.504(12) . ?
C3 C7 1.466(15) . ?
C3 C2 1.339(14) . ?
C1 H1 0.9800 . ?
C1 C2 1.530(13) . ?
C7 C8 1.397(15) . ?
C7 C12 1.392(14) . ?
C2 C13 1.507(13) . ?
C13 C14 1.392(13) . ?
C13 C18 1.372(13) . ?
C4 H4 0.9800 . ?
C4 C6 1.509(13) . ?
C4 C5 1.495(14) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C19 C20 1.380(13) . ?
C19 C24 1.391(14) . ?
C14 H14 0.9300 . ?
C14 C15 1.358(14) . ?
C8 H8 0.9300 . ?
C8 C9 1.381(15) . ?
C15 H15 0.9300 . ?
C15 C16 1.354(16) . ?
C20 H20 0.9300 . ?
C20 C21 1.355(15) . ?
C12 H12 0.9300 . ?
C12 C11 1.433(16) . ?
C11 H11 0.9300 . ?
C11 C10 1.367(18) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C24 H24 0.9300 . ?
C24 C23 1.397(16) . ?
C9 H9 0.9300 . ?
C9 C10 1.348(18) . ?
C18 H18 0.9300 . ?
C18 C17 1.365(15) . ?
C10 H10 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.396(17) . ?
C16 H16 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.345(18) . ?
C21 H21 0.9300 . ?
C21 C22 1.389(17) . ?
C22 H22 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
O4 S1 N1 106.1(4) . . ?
O4 S1 C19 107.3(4) . . ?
N1 S1 C19 107.6(4) . . ?
O3 S1 O4 120.6(5) . . ?
O3 S1 N1 106.6(4) . . ?
O3 S1 C19 108.1(4) . . ?
C1 O2 C5 115.5(7) . . ?
C3 O1 C4 118.1(7) . . ?
C1 N1 S1 120.5(6) . . ?
C1 N1 C6 112.6(8) . . ?
C6 N1 S1 121.2(6) . . ?
O1 C3 C7 109.4(8) . . ?
C2 C3 O1 124.2(9) . . ?
C2 C3 C7 126.3(9) . . ?
O2 C1 N1 110.4(7) . . ?
O2 C1 H1 108.5 . . ?
O2 C1 C2 112.8(8) . . ?
N1 C1 H1 108.5 . . ?
N1 C1 C2 108.0(7) . . ?
C2 C1 H1 108.5 . . ?
C8 C7 C3 121.4(9) . . ?
C12 C7 C3 120.8(10) . . ?
C12 C7 C8 117.8(10) . . ?
C3 C2 C1 123.3(9) . . ?
C3 C2 C13 122.5(9) . . ?
C13 C2 C1 113.7(8) . . ?
C14 C13 C2 121.4(8) . . ?
C18 C13 C2 121.0(9) . . ?
C18 C13 C14 117.5(10) . . ?
O1 C4 H4 106.9 . . ?
O1 C4 C6 111.3(8) . . ?
O1 C4 C5 110.4(7) . . ?
C6 C4 H4 106.9 . . ?
C5 C4 H4 106.9 . . ?
C5 C4 C6 113.9(8) . . ?
N1 C6 C4 108.5(7) . . ?
N1 C6 H6A 110.0 . . ?
N1 C6 H6B 110.0 . . ?
C4 C6 H6A 110.0 . . ?
C4 C6 H6B 110.0 . . ?
H6A C6 H6B 108.4 . . ?
C20 C19 S1 120.8(9) . . ?
C20 C19 C24 121.2(11) . . ?
C24 C19 S1 118.0(8) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 C13 122.0(10) . . ?
C15 C14 H14 119.0 . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.8(11) . . ?
C9 C8 H8 119.1 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.4(11) . . ?
C16 C15 H15 120.3 . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 119.0(13) . . ?
C21 C20 H20 120.5 . . ?
C7 C12 H12 120.0 . . ?
C7 C12 C11 120.0(11) . . ?
C11 C12 H12 120.0 . . ?
C12 C11 H11 120.8 . . ?
C10 C11 C12 118.4(11) . . ?
C10 C11 H11 120.8 . . ?
O2 C5 C4 110.9(8) . . ?
O2 C5 H5A 109.5 . . ?
O2 C5 H5B 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 108.0 . . ?
C19 C24 H24 121.0 . . ?
C19 C24 C23 117.9(11) . . ?
C23 C24 H24 121.0 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.5(12) . . ?
C10 C9 H9 120.2 . . ?
C13 C18 H18 119.3 . . ?
C17 C18 C13 121.5(11) . . ?
C17 C18 H18 119.3 . . ?
C11 C10 H10 118.8 . . ?
C9 C10 C11 122.4(12) . . ?
C9 C10 H10 118.8 . . ?
C18 C17 H17 120.5 . . ?
C18 C17 C16 119.1(11) . . ?
C16 C17 H17 120.5 . . ?
C15 C16 C17 120.5(10) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C24 C23 H23 119.6 . . ?
C22 C23 C24 120.9(12) . . ?
C22 C23 H23 119.6 . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.9(12) . . ?
C22 C21 H21 119.6 . . ?
C23 C22 C21 120.1(10) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.790
_oxdiff_exptl_absorpt_empirical_full_min 0.304
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_Compound5ba
_database_code_depnum_ccdc_archive 'CCDC 2237336'
loop_
_audit_author_name
_audit_author_address
'K C Kumara Swamy'
;University of Hyderabad
India
;
_audit_update_record             
;
2023-01-20 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;
_audit_creation_date             2023-01-19
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H25 N5 O4 S'
_chemical_formula_sum            'C25 H25 N5 O4 S'
_chemical_formula_weight         491.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   20.3465(7)
_cell_length_b                   10.9821(3)
_cell_length_c                   23.9221(9)
_cell_angle_alpha                90
_cell_angle_beta                 112.054(4)
_cell_angle_gamma                90
_cell_volume                     4954.2(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    20816
_cell_measurement_temperature    297.6
_cell_measurement_theta_max      26.4770
_cell_measurement_theta_min      2.1360
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.966
_exptl_absorpt_coefficient_mu    0.172
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.2
_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  0.0473
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            52122
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         1.854
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.6
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_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     -8.00  36.00   0.50   30.00    --   16.22  45.00 -30.00   88
  2  ω     45.00  76.00   0.50   30.00    --   16.22  45.00 -30.00   62
  3  ω     39.00  64.00   0.50   30.00    --   16.22  45.00 -60.00   50
  4  ω     27.00  61.00   0.50   30.00    --  -14.97  25.00 -61.00   68
  5  ω     14.00  39.00   0.50   30.00    --   16.22  25.00 -61.00   50
  6  ω     -9.00  85.00   0.50   30.00    --   16.22  61.00   0.00  188
  7  ω    -18.00  10.00   0.50   30.00    --  -14.97 -45.00 120.00   56
  8  ω    -17.00  20.00   0.50   30.00    --   16.22 -25.00 134.00   74
  9  ω    -47.00 -22.00   0.50   30.00    --  -14.97 -25.00 134.00   50
 10  ω    -52.00 -27.00   0.50   30.00    --  -14.97 -45.00 120.00   50
 11  ω    -89.00 -64.00   0.50   30.00    --  -14.97 -25.00 134.00   50
 12  ω    -35.00  19.00   0.50   30.00    --  -14.97 -94.00  60.00  108
 13  ω     10.00  66.00   0.50   30.00    --   16.22-125.00  60.00  112
 14  ω    -36.00   6.00   0.50   30.00    --  -14.97  25.00 -61.00   84
 15  ω    -43.00 -12.00   0.50   30.00    --  -14.97 125.00  60.00   62
 16  ω    -63.00  75.00   0.50   30.00    --   16.22 -15.00  60.00  276
 17  ω    -22.00  53.00   0.50   30.00    --   16.22 -94.00 -90.00  150
 18  ω     23.00  60.00   0.50   30.00    --   16.22-125.00-120.00   74
 19  ω    -35.00  21.00   0.50   30.00    --  -14.97 -94.00-150.00  112
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0114580000
_diffrn_orient_matrix_UB_12      0.0174059000
_diffrn_orient_matrix_UB_13      0.0234045000
_diffrn_orient_matrix_UB_21      0.0355925000
_diffrn_orient_matrix_UB_22      0.0127703000
_diffrn_orient_matrix_UB_23      0.0189729000
_diffrn_orient_matrix_UB_31      -0.0041785000
_diffrn_orient_matrix_UB_32      0.0609208000
_diffrn_orient_matrix_UB_33      -0.0106669000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5049
_reflns_number_total             8741
_reflns_odcompleteness_completeness 99.61
_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.
 
 _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 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (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         0.951
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         8741
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1436
_refine_ls_R_factor_gt           0.1008
_refine_ls_restrained_S_all      1.072
_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)+(0.1906P)²+3.5939P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3121
_refine_ls_wR_factor_ref         0.3473
_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, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C24) = Uanis(O4)
Uanis(C23) = Uanis(C24)
Uanis(C25) = Uanis(C24)
3.a Ternary CH refined with riding coordinates:
 C24(H24), C49(H49)
3.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C48(H48A,H48B), C50(H50A,H50B), C25(H25A,H25B)
3.c Aromatic/amide H refined with riding coordinates:
 C35(H35), C21(H21), C39(H39), C40(H40), C27(H27), C46(H46), C14(H14),
 C43(H43), C15(H15), C45(H45), C31(H31), C10(H10), C20(H20), C28(H28), C42(H42),
  C18(H18), C37(H37), C38(H38), C17(H17), C36(H36), C13(H13), C29(H29),
 C11(H11), C30(H30), C12(H12), C2(H2), C3(H3A), C5(H5), C4(H4A), C6(H6)
3.d Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C22(H22A,H22B,H22C)
3.e Idealised tetrahedral OH refined as rotating group:
 O4(H4), O7(H7), O3(H3), O8(H8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.17214(9) 0.13935(15) 0.74424(7) 0.0872(5) Uani 1 1 d . . . . .
S2 S 0.24029(8) 0.63827(15) 0.81934(8) 0.0960(6) Uani 1 1 d . . . . .
N8 N 0.5493(2) 0.5252(4) 0.91854(19) 0.0706(11) Uani 1 1 d . . . . .
N6 N 0.3072(2) 0.6509(4) 0.7969(2) 0.0798(13) Uani 1 1 d . . . . .
O1 O 0.2235(2) 0.1858(5) 0.79911(18) 0.1057(14) Uani 1 1 d . . . . .
O4 O 0.3689(3) 0.3587(4) 0.7320(2) 0.1031(9) Uani 1 1 d . . . . .
H4 H 0.402789 0.365870 0.764027 0.155 Uiso 1 1 calc GR . . . .
O5 O 0.2442(2) 0.5182(4) 0.8434(2) 0.1114(16) Uani 1 1 d . . . . .
N1 N 0.2067(2) 0.1563(4) 0.6928(2) 0.0803(13) Uani 1 1 d . . . . .
O2 O 0.1470(3) 0.0170(4) 0.7403(2) 0.1154(15) Uani 1 1 d . . . . .
N11 N 0.4880(3) 0.4267(4) 0.8387(2) 0.0872(14) Uani 1 1 d . . . . .
C34 C 0.4598(3) 0.7520(4) 0.8515(2) 0.0624(12) Uani 1 1 d . . . . .
N9 N 0.5842(3) 0.4209(4) 0.9187(3) 0.0908(14) Uani 1 1 d . . . . .
O6 O 0.1778(2) 0.6770(5) 0.7712(2) 0.1247(19) Uani 1 1 d . . . . .
C33 C 0.4357(3) 0.6243(4) 0.8498(2) 0.0625(12) Uani 1 1 d . . . . .
N5 N 0.1094(3) 0.0160(5) 0.4818(3) 0.0971(16) Uani 1 1 d . . . . .
C32 C 0.4899(3) 0.5283(5) 0.8694(2) 0.0695(13) Uani 1 1 d . . . . .
C26 C 0.5764(3) 0.6031(4) 0.9706(2) 0.0698(14) Uani 1 1 d . . . . .
N10 N 0.5480(3) 0.3624(5) 0.8712(3) 0.1003(16) Uani 1 1 d . . . . .
C35 C 0.4291(3) 0.8436(5) 0.8725(3) 0.0764(14) Uani 1 1 d . . . . .
H35 H 0.393671 0.824640 0.886751 0.092 Uiso 1 1 calc R . . . .
C21 C 0.1089(3) 0.3605(5) 0.7314(2) 0.0778(15) Uani 1 1 d . . . . .
H21 H 0.153039 0.390180 0.756296 0.093 Uiso 1 1 calc R . . . .
C9 C 0.1545(3) 0.2453(5) 0.5616(2) 0.0701(13) Uani 1 1 d . . . . .
C16 C 0.0987(3) 0.2369(6) 0.7194(2) 0.0780(15) Uani 1 1 d . . . . .
C8 C 0.1618(3) 0.1189(5) 0.5831(2) 0.0727(14) Uani 1 1 d . . . . .
C39 C 0.5141(3) 0.7830(5) 0.8331(2) 0.0787(15) Uani 1 1 d . . . . .
H39 H 0.537194 0.722283 0.820378 0.094 Uiso 1 1 calc R . . . .
C40 C 0.3687(3) 0.5835(4) 0.8290(2) 0.0720(14) Uani 1 1 d . . . . .
H40 H 0.362189 0.502188 0.836562 0.086 Uiso 1 1 calc R . . . .
N4 N 0.1193(5) -0.0953(7) 0.4594(3) 0.126(2) Uani 1 1 d . . . . .
C41 C 0.2608(3) 0.7426(5) 0.8777(3) 0.0809(16) Uani 1 1 d . . . . .
C27 C 0.5307(3) 0.6544(5) 0.9945(3) 0.0818(16) Uani 1 1 d . . . . .
H27 H 0.481861 0.645371 0.975461 0.098 Uiso 1 1 calc R . . . .
C46 C 0.3063(3) 0.7120(6) 0.9361(3) 0.0882(19) Uani 1 1 d . . . . .
H46 H 0.321090 0.631809 0.945247 0.106 Uiso 1 1 calc R . . . .
C7 C 0.1517(3) 0.0195(6) 0.5400(3) 0.0850(16) Uani 1 1 d . . . . .
O7 O 0.2986(4) 0.8347(5) 0.6636(3) 0.141(2) Uani 1 1 d . . . . .
H7 H 0.294807 0.814963 0.629478 0.211 Uiso 1 1 calc GR . . . .
C14 C 0.1895(3) 0.2867(6) 0.5254(3) 0.0820(15) Uani 1 1 d . . . . .
H14 H 0.217649 0.233231 0.514008 0.098 Uiso 1 1 calc R . . . .
N2 N 0.1879(4) -0.0854(5) 0.5535(3) 0.1111(19) Uani 1 1 d . . . . .
C44 C 0.3087(3) 0.9190(6) 0.9688(3) 0.0895(18) Uani 1 1 d . . . . .
C43 C 0.2627(3) 0.9512(6) 0.9118(3) 0.0932(18) Uani 1 1 d . . . . .
H43 H 0.247737 1.031560 0.903619 0.112 Uiso 1 1 calc R . . . .
C15 C 0.1790(3) 0.0821(5) 0.6403(3) 0.0820(16) Uani 1 1 d . . . . .
H15 H 0.172191 0.000092 0.646316 0.098 Uiso 1 1 calc R . . . .
C23 C 0.2553(4) 0.2600(6) 0.6971(3) 0.1031(9) Uani 1 1 d . . . . .
H23A H 0.239980 0.327897 0.715200 0.124 Uiso 1 1 calc R . . . .
H23B H 0.248927 0.284126 0.656416 0.124 Uiso 1 1 calc R . . . .
C45 C 0.3291(3) 0.7984(7) 0.9796(3) 0.0899(18) Uani 1 1 d . . . . .
H45 H 0.359445 0.775724 1.018091 0.108 Uiso 1 1 calc R . . . .
C31 C 0.6483(3) 0.6196(6) 0.9967(4) 0.100(2) Uani 1 1 d . . . . .
H31 H 0.678309 0.587328 0.979209 0.120 Uiso 1 1 calc R . . . .
C10 C 0.1123(3) 0.3268(6) 0.5771(2) 0.0827(16) Uani 1 1 d . . . . .
H10 H 0.087484 0.300449 0.600540 0.099 Uiso 1 1 calc R . . . .
O3 O 0.3533(4) 0.1678(5) 0.6457(3) 0.1351(19) Uani 1 1 d . . . . .
H3 H 0.345515 0.240290 0.637898 0.203 Uiso 1 1 calc GR . . . .
C20 C 0.0530(4) 0.4381(6) 0.7058(3) 0.0940(18) Uani 1 1 d . . . . .
H20 H 0.060460 0.521040 0.713247 0.113 Uiso 1 1 calc R . . . .
C28 C 0.5600(4) 0.7199(6) 1.0478(3) 0.0979(19) Uani 1 1 d . . . . .
H28 H 0.530377 0.753826 1.065281 0.117 Uiso 1 1 calc R . . . .
C42 C 0.2385(3) 0.8640(6) 0.8665(3) 0.094(2) Uani 1 1 d . . . . .
H42 H 0.207142 0.886516 0.828373 0.113 Uiso 1 1 calc R . . . .
N3 N 0.1657(5) -0.1519(6) 0.5024(4) 0.128(2) Uani 1 1 d . . . . .
C18 C -0.0225(4) 0.2790(9) 0.6599(3) 0.110(2) Uani 1 1 d . . . . .
H18 H -0.067447 0.250842 0.636168 0.132 Uiso 1 1 calc R . . . .
C48 C 0.3069(4) 0.7491(6) 0.7546(3) 0.103(2) Uani 1 1 d . . . . .
H48A H 0.281257 0.816923 0.762708 0.124 Uiso 1 1 calc R . . . .
H48B H 0.355647 0.775478 0.765779 0.124 Uiso 1 1 calc R . . . .
C37 C 0.5009(4) 0.9929(6) 0.8519(3) 0.0939(19) Uani 1 1 d . . . . .
H37 H 0.513247 1.073933 0.850149 0.113 Uiso 1 1 calc R . . . .
C38 C 0.5347(4) 0.9011(6) 0.8332(3) 0.0947(19) Uani 1 1 d . . . . .
H38 H 0.571575 0.920193 0.820643 0.114 Uiso 1 1 calc R . . . .
C19 C -0.0128(4) 0.3999(8) 0.6703(3) 0.0927(18) Uani 1 1 d . . . . .
C17 C 0.0325(4) 0.1946(7) 0.6833(3) 0.0928(18) Uani 1 1 d . . . . .
H17 H 0.024587 0.112015 0.674790 0.111 Uiso 1 1 calc R . . . .
C36 C 0.4499(3) 0.9635(5) 0.8727(3) 0.0929(18) Uani 1 1 d . . . . .
H36 H 0.428629 1.024095 0.887249 0.111 Uiso 1 1 calc R . . . .
C13 C 0.1832(4) 0.4053(7) 0.5062(3) 0.0977(19) Uani 1 1 d . . . . .
H13 H 0.206604 0.431654 0.481728 0.117 Uiso 1 1 calc R . . . .
C29 C 0.6302(6) 0.7349(7) 1.0743(3) 0.118(3) Uani 1 1 d . . . . .
H29 H 0.648456 0.779485 1.109859 0.142 Uiso 1 1 calc R . . . .
C1 C 0.0554(5) 0.0978(7) 0.4440(3) 0.102(2) Uani 1 1 d . . . . .
O8 O 0.3497(5) 0.5867(5) 0.6776(5) 0.198(4) Uani 1 1 d . . . . .
H8 H 0.352500 0.512402 0.680870 0.297 Uiso 1 1 calc GR . . . .
C11 C 0.1065(4) 0.4454(7) 0.5585(3) 0.105(2) Uani 1 1 d . . . . .
H11 H 0.078400 0.499403 0.569754 0.126 Uiso 1 1 calc R . . . .
C30 C 0.6755(4) 0.6865(7) 1.0506(4) 0.125(3) Uani 1 1 d . . . . .
H30 H 0.724133 0.697584 1.069865 0.150 Uiso 1 1 calc R . . . .
C24 C 0.3329(4) 0.2428(6) 0.7315(3) 0.1031(9) Uani 1 1 d . . . . .
H24 H 0.340207 0.221386 0.773173 0.124 Uiso 1 1 calc R . . . .
C12 C 0.1423(4) 0.4847(7) 0.5232(3) 0.106(2) Uani 1 1 d . . . . .
H12 H 0.138711 0.565523 0.510825 0.127 Uiso 1 1 calc R . . . .
C2 C 0.0076(4) 0.1459(7) 0.4642(4) 0.110(2) Uani 1 1 d . . . . .
H2 H 0.010502 0.129488 0.503190 0.131 Uiso 1 1 calc R . . . .
C50 C 0.2809(5) 0.6240(8) 0.6694(4) 0.129(3) Uani 1 1 d . . . . .
H50A H 0.252244 0.626090 0.626607 0.155 Uiso 1 1 calc R . . . .
H50B H 0.260063 0.565009 0.688041 0.155 Uiso 1 1 calc R . . . .
C47 C 0.3363(5) 1.0112(7) 1.0180(3) 0.120(2) Uani 1 1 d . . . . .
H47A H 0.382437 1.037960 1.020946 0.181 Uiso 1 1 calc GR . . . .
H47B H 0.339665 0.975341 1.055569 0.181 Uiso 1 1 calc GR . . . .
H47C H 0.304651 1.079571 1.009130 0.181 Uiso 1 1 calc GR . . . .
C25 C 0.3600(4) 0.1458(6) 0.7062(3) 0.1031(9) Uani 1 1 d . . . . .
H25A H 0.409753 0.133734 0.730909 0.124 Uiso 1 1 calc R . . . .
H25B H 0.335046 0.071338 0.707480 0.124 Uiso 1 1 calc R . . . .
C3 C -0.0467(5) 0.2210(9) 0.4261(5) 0.144(4) Uani 1 1 d . . . . .
H3A H -0.078471 0.257186 0.440681 0.172 Uiso 1 1 calc R . . . .
C5 C -0.0041(10) 0.1867(14) 0.3480(5) 0.200(8) Uani 1 1 d . . . . .
H5 H -0.009163 0.199082 0.308178 0.240 Uiso 1 1 calc R . . . .
C4 C -0.0530(7) 0.2403(13) 0.3701(8) 0.192(7) Uani 1 1 d . . . . .
H4A H -0.089484 0.289187 0.345013 0.231 Uiso 1 1 calc R . . . .
C22 C -0.0738(5) 0.4853(10) 0.6422(4) 0.150(4) Uani 1 1 d . . . . .
H22A H -0.073499 0.546120 0.671154 0.225 Uiso 1 1 calc GR . . . .
H22B H -0.117466 0.440567 0.629815 0.225 Uiso 1 1 calc GR . . . .
H22C H -0.069435 0.523946 0.607795 0.225 Uiso 1 1 calc GR . . . .
C6 C 0.0506(6) 0.1166(9) 0.3852(4) 0.145(4) Uani 1 1 d . . . . .
H6 H 0.083520 0.082535 0.371446 0.174 Uiso 1 1 calc R . . . .
C49 C 0.2800(8) 0.7325(9) 0.6929(5) 0.180(5) Uani 1 1 d . . . . .
H49 H 0.229132 0.745613 0.682554 0.216 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 O1 1.430(5) . ?
S1 N1 1.642(5) . ?
S1 O2 1.428(5) . ?
S1 C16 1.751(6) . ?
S2 N6 1.646(5) . ?
S2 O5 1.428(4) . ?
S2 O6 1.422(4) . ?
S2 C41 1.731(7) . ?
N8 N9 1.348(6) . ?
N8 C32 1.333(6) . ?
N8 C26 1.440(7) . ?
N6 C40 1.408(7) . ?
N6 C48 1.477(7) . ?
O4 C24 1.466(8) . ?
N1 C15 1.423(7) . ?
N1 C23 1.487(8) . ?
N11 C32 1.327(7) . ?
N11 N10 1.371(7) . ?
C34 C33 1.481(7) . ?
C34 C35 1.375(7) . ?
C34 C39 1.377(7) . ?
N9 N10 1.272(7) . ?
C33 C32 1.470(7) . ?
C33 C40 1.340(7) . ?
N5 N4 1.379(8) . ?
N5 C7 1.335(8) . ?
N5 C1 1.444(10) . ?
C26 C27 1.381(8) . ?
C26 C31 1.370(8) . ?
C35 C36 1.382(8) . ?
C21 C16 1.388(8) . ?
C21 C20 1.369(8) . ?
C9 C8 1.469(7) . ?
C9 C14 1.387(8) . ?
C9 C10 1.385(7) . ?
C16 C17 1.380(8) . ?
C8 C7 1.461(8) . ?
C8 C15 1.343(7) . ?
C39 C38 1.362(8) . ?
N4 N3 1.268(9) . ?
C41 C46 1.398(8) . ?
C41 C42 1.401(8) . ?
C27 C28 1.388(8) . ?
C46 C45 1.353(9) . ?
C7 N2 1.340(8) . ?
O7 C49 1.446(10) . ?
C14 C13 1.370(9) . ?
N2 N3 1.347(8) . ?
C44 C43 1.379(9) . ?
C44 C45 1.383(9) . ?
C44 C47 1.493(10) . ?
C43 C42 1.389(9) . ?
C23 C24 1.492(9) . ?
C31 C30 1.403(11) . ?
C10 C11 1.367(9) . ?
O3 C25 1.422(9) . ?
C20 C19 1.355(9) . ?
C28 C29 1.338(11) . ?
C18 C19 1.352(10) . ?
C18 C17 1.397(10) . ?
C48 C49 1.380(12) . ?
C37 C38 1.387(9) . ?
C37 C36 1.347(9) . ?
C19 C22 1.498(10) . ?
C13 C12 1.368(10) . ?
C29 C30 1.359(12) . ?
C1 C2 1.346(11) . ?
C1 C6 1.387(11) . ?
O8 C50 1.400(11) . ?
C11 C12 1.377(10) . ?
C24 C25 1.434(9) . ?
C2 C3 1.405(11) . ?
C50 C49 1.321(12) . ?
C3 C4 1.315(18) . ?
C5 C4 1.42(2) . ?
C5 C6 1.370(17) . ?

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
O1 S1 N1 106.1(3) . . ?
O1 S1 C16 109.3(3) . . ?
N1 S1 C16 103.1(2) . . ?
O2 S1 O1 121.1(3) . . ?
O2 S1 N1 107.5(3) . . ?
O2 S1 C16 108.3(3) . . ?
N6 S2 C41 103.2(2) . . ?
O5 S2 N6 106.4(3) . . ?
O5 S2 C41 109.0(3) . . ?
O6 S2 N6 107.9(3) . . ?
O6 S2 O5 120.0(3) . . ?
O6 S2 C41 109.1(3) . . ?
N9 N8 C26 118.2(4) . . ?
C32 N8 N9 109.1(5) . . ?
C32 N8 C26 132.4(4) . . ?
C40 N6 S2 116.9(4) . . ?
C40 N6 C48 122.2(5) . . ?
C48 N6 S2 119.6(4) . . ?
C15 N1 S1 117.2(4) . . ?
C15 N1 C23 122.3(5) . . ?
C23 N1 S1 119.7(4) . . ?
C32 N11 N10 106.6(5) . . ?
C35 C34 C33 120.7(5) . . ?
C35 C34 C39 117.7(5) . . ?
C39 C34 C33 121.5(5) . . ?
N10 N9 N8 107.4(5) . . ?
C32 C33 C34 117.9(4) . . ?
C40 C33 C34 127.4(5) . . ?
C40 C33 C32 114.5(4) . . ?
N4 N5 C1 119.7(6) . . ?
C7 N5 N4 107.5(6) . . ?
C7 N5 C1 132.6(6) . . ?
N8 C32 C33 128.5(5) . . ?
N11 C32 N8 107.1(5) . . ?
N11 C32 C33 124.4(5) . . ?
C27 C26 N8 120.1(5) . . ?
C31 C26 N8 118.0(6) . . ?
C31 C26 C27 121.8(6) . . ?
N9 N10 N11 109.9(5) . . ?
C34 C35 C36 121.2(5) . . ?
C20 C21 C16 118.8(6) . . ?
C14 C9 C8 121.4(5) . . ?
C10 C9 C8 120.5(5) . . ?
C10 C9 C14 118.1(5) . . ?
C21 C16 S1 119.1(4) . . ?
C17 C16 S1 121.0(5) . . ?
C17 C16 C21 119.6(6) . . ?
C7 C8 C9 119.4(5) . . ?
C15 C8 C9 126.5(5) . . ?
C15 C8 C7 114.1(5) . . ?
C38 C39 C34 121.2(6) . . ?
C33 C40 N6 126.7(5) . . ?
N3 N4 N5 107.0(6) . . ?
C46 C41 S2 121.1(5) . . ?
C46 C41 C42 117.7(6) . . ?
C42 C41 S2 120.9(5) . . ?
C26 C27 C28 117.9(6) . . ?
C45 C46 C41 120.5(6) . . ?
N5 C7 C8 128.4(6) . . ?
N5 C7 N2 107.9(6) . . ?
N2 C7 C8 123.6(6) . . ?
C13 C14 C9 121.0(6) . . ?
C7 N2 N3 106.4(6) . . ?
C43 C44 C45 118.3(7) . . ?
C43 C44 C47 121.4(6) . . ?
C45 C44 C47 120.3(6) . . ?
C44 C43 C42 120.3(6) . . ?
C8 C15 N1 126.3(5) . . ?
N1 C23 C24 118.7(6) . . ?
C46 C45 C44 122.4(6) . . ?
C26 C31 C30 118.2(8) . . ?
C11 C10 C9 121.0(6) . . ?
C19 C20 C21 123.3(7) . . ?
C29 C28 C27 120.8(8) . . ?
C43 C42 C41 120.9(6) . . ?
N4 N3 N2 111.3(7) . . ?
C19 C18 C17 122.6(6) . . ?
C49 C48 N6 122.4(7) . . ?
C36 C37 C38 119.3(6) . . ?
C39 C38 C37 120.2(6) . . ?
C20 C19 C22 123.0(8) . . ?
C18 C19 C20 117.4(7) . . ?
C18 C19 C22 119.6(8) . . ?
C16 C17 C18 118.3(6) . . ?
C37 C36 C35 120.3(6) . . ?
C12 C13 C14 119.9(6) . . ?
C28 C29 C30 121.7(7) . . ?
C2 C1 N5 120.1(7) . . ?
C2 C1 C6 121.3(9) . . ?
C6 C1 N5 118.4(9) . . ?
C10 C11 C12 119.8(6) . . ?
C29 C30 C31 119.5(7) . . ?
O4 C24 C23 108.4(5) . . ?
C25 C24 O4 112.2(6) . . ?
C25 C24 C23 110.9(6) . . ?
C13 C12 C11 120.2(7) . . ?
C1 C2 C3 119.8(9) . . ?
C49 C50 O8 112.2(10) . . ?
O3 C25 C24 113.5(6) . . ?
C4 C3 C2 120.5(13) . . ?
C6 C5 C4 120.2(13) . . ?
C3 C4 C5 120.0(15) . . ?
C5 C6 C1 118.2(12) . . ?
C48 C49 O7 110.2(8) . . ?
C50 C49 O7 116.5(9) . . ?
C50 C49 C48 120.7(10) . . ?

_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 2.490
_oxdiff_exptl_absorpt_empirical_full_min 0.596
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_Compound6hc
_database_code_depnum_ccdc_archive 'CCDC 2237338'
loop_
_audit_author_name
_audit_author_address
'K C Kumara Swamy'
;University of Hyderabad
India
;
_audit_update_record             
;
2023-01-20 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;
_audit_creation_date             2023-01-18
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H34 N4 O11 S2, 1[CH2Cl2]'
_chemical_formula_sum            'C39 H36 Cl2 N4 O11 S2'
_chemical_formula_weight         871.74
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   25.8268(11)
_cell_length_b                   16.2750(7)
_cell_length_c                   10.0472(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4223.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8330
_cell_measurement_temperature    284
_cell_measurement_theta_max      25.0250
_cell_measurement_theta_min      2.4940
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.940
_exptl_absorpt_coefficient_mu    0.315
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            24055
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.503
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      284
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_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    -39.00   0.00   0.50   14.00    --  -14.97 -32.00 -44.00   78
  2  ω     -8.00  44.00   0.50   14.00    --   16.22 -61.00 -30.00  104
  3  ω    -13.00  21.00   0.50   14.00    --  -14.97 -94.00   0.00   68
  4  ω     10.00  40.00   0.50   14.00    --   16.22-125.00  60.00   60
  5  ω    -50.00 -14.00   0.50   14.00    --   16.22 -61.00 -30.00   72
  6  ω    -69.00 -22.00   0.50   14.00    --  -14.97 125.00  60.00   94
  7  ω    -81.00 -19.00   0.50   14.00    --  -14.97 143.00 -19.00  124
  8  ω      4.00  45.00   0.50   14.00    --  -14.97  30.00-180.00   82
  9  ω    -40.00 -15.00   0.50   14.00    --  -14.97  30.00-180.00   50
 10  ω    -69.00 -26.00   0.50   14.00    --  -14.97 125.00 150.00   86
 11  ω    -45.00  50.00   0.50   14.00    --   16.22 -90.00 166.00  190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0089145000
_diffrn_orient_matrix_UB_12      -0.0289556000
_diffrn_orient_matrix_UB_13      -0.0474931000
_diffrn_orient_matrix_UB_21      0.0058325000
_diffrn_orient_matrix_UB_22      -0.0279947000
_diffrn_orient_matrix_UB_23      0.0520046000
_diffrn_orient_matrix_UB_31      -0.0253115000
_diffrn_orient_matrix_UB_32      -0.0166745000
_diffrn_orient_matrix_UB_33      -0.0047368000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2260
_reflns_number_total             3723
_reflns_odcompleteness_completeness 99.49
_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 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (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         0.318
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3723
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0579
_refine_ls_restrained_S_all      1.067
_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)+(0.0770P)²+1.2455P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1543
_refine_ls_wR_factor_ref         0.1784
_refine_special_details          SQUEEZE
_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. Uiso/Uaniso restraints and constraints
Uanis(O003) = Uanis(S1)
3.a Ternary CH refined with riding coordinates:
 C9(H9), C8(H8)
3.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
3.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C6(H6), C14(H14), C2(H2), C4(H4), C18(H18), C5(H5), C3(H3),
 C17(H17), C16(H16)
3.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_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 0.30438(3) 0.30882(5) 0.39549(10) 0.0695(3) Uani 1 1 d . . . . .
O002 O 0.500000 0.34647(16) 0.250000 0.0669(8) Uani 1 2 d S T P . .
O003 O 0.28028(8) 0.35127(12) 0.2879(2) 0.0695(3) Uani 1 1 d . . . . .
O004 O 0.29849(10) 0.33901(15) 0.5270(2) 0.0949(8) Uani 1 1 d . . . . .
N1 N 0.36781(9) 0.30834(13) 0.3595(2) 0.0595(7) Uani 1 1 d . . . . .
O006 O 0.53161(12) 0.36699(19) 0.5496(3) 0.1200(11) Uani 1 1 d . . . . .
C11 C 0.40529(13) 0.30201(17) 0.4594(3) 0.0639(8) Uani 1 1 d . . . . .
C12 C 0.39295(13) 0.24736(18) 0.5745(3) 0.0669(8) Uani 1 1 d . . . . .
C7 C 0.38598(12) 0.34013(19) 0.2302(3) 0.0663(8) Uani 1 1 d . . . . .
H7A H 0.356504 0.351782 0.173424 0.080 Uiso 1 1 calc R . . . .
H7B H 0.407201 0.299027 0.186478 0.080 Uiso 1 1 calc R . . . .
C1 C 0.28521(12) 0.20548(18) 0.3882(3) 0.0624(8) Uani 1 1 d . . . . .
C9 C 0.46467(11) 0.39373(18) 0.3311(3) 0.0650(8) Uani 1 1 d . . . . .
H9 H 0.482203 0.443300 0.363257 0.078 Uiso 1 1 calc R . . . .
C8 C 0.41736(12) 0.41804(17) 0.2510(3) 0.0696(9) Uani 1 1 d . . . . .
H8 H 0.428921 0.437913 0.163898 0.083 Uiso 1 1 calc R . . . .
C13 C 0.38929(13) 0.16351(19) 0.5564(3) 0.0688(9) Uani 1 1 d . . . . .
H13 H 0.391761 0.141738 0.471024 0.083 Uiso 1 1 calc R . . . .
C10 C 0.45143(13) 0.33994(18) 0.4465(3) 0.0660(8) Uani 1 1 d . . . . .
C6 C 0.29302(14) 0.1632(2) 0.2718(4) 0.0809(10) Uani 1 1 d . . . . .
H6 H 0.308597 0.188393 0.199032 0.097 Uiso 1 1 calc R . . . .
O00G O 0.37790(17) 0.0162(3) 0.8834(4) 0.1557(16) Uani 1 1 d . . . . .
C14 C 0.38203(14) 0.1116(2) 0.6632(4) 0.0803(10) Uani 1 1 d . . . . .
H14 H 0.380283 0.055089 0.650704 0.096 Uiso 1 1 calc R . . . .
N2 N 0.37060(19) 0.0885(4) 0.9008(5) 0.1278(15) Uani 1 1 d . . . . .
C2 C 0.26195(14) 0.1705(2) 0.4957(4) 0.0861(11) Uani 1 1 d . . . . .
H2 H 0.256997 0.200491 0.573453 0.103 Uiso 1 1 calc R . . . .
C19 C 0.38643(13) 0.48654(19) 0.3185(4) 0.0921(12) Uani 1 1 d . . . . .
H19A H 0.357388 0.501080 0.263740 0.138 Uiso 1 1 calc GR . . . .
H19B H 0.408208 0.533746 0.330675 0.138 Uiso 1 1 calc GR . . . .
H19C H 0.374269 0.467770 0.403566 0.138 Uiso 1 1 calc GR . . . .
C15 C 0.37751(16) 0.1440(3) 0.7855(4) 0.0916(12) Uani 1 1 d . . . . .
C4 C 0.25409(16) 0.0470(2) 0.3743(6) 0.1091(16) Uani 1 1 d . . . . .
H4 H 0.243790 -0.007673 0.370308 0.131 Uiso 1 1 calc R . . . .
C18 C 0.49248(17) 0.3267(2) 0.5445(4) 0.0944(12) Uani 1 1 d . . . . .
H18 H 0.488132 0.284851 0.606470 0.113 Uiso 1 1 calc R . . . .
C5 C 0.27714(18) 0.0823(2) 0.2657(5) 0.1059(14) Uani 1 1 d . . . . .
H5 H 0.282056 0.051990 0.188238 0.127 Uiso 1 1 calc R . . . .
C3 C 0.24601(16) 0.0906(3) 0.4879(6) 0.1075(14) Uani 1 1 d . . . . .
H3 H 0.229663 0.066030 0.560148 0.129 Uiso 1 1 calc R . . . .
C17 C 0.38872(18) 0.2781(3) 0.7027(4) 0.1041(14) Uani 1 1 d . . . . .
H17 H 0.391810 0.334271 0.717408 0.125 Uiso 1 1 calc R . . . .
C16 C 0.38003(19) 0.2264(3) 0.8078(4) 0.1179(16) Uani 1 1 d . . . . .
H16 H 0.375907 0.247296 0.893263 0.142 Uiso 1 1 calc R . . . .
O00S O 0.3597(2) 0.1175(3) 1.0050(4) 0.221(3) 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
S1 O003 1.426(2) . ?
S1 O004 1.418(2) . ?
S1 N1 1.677(3) . ?
S1 C1 1.755(3) . ?
O002 C9 1.445(3) . ?
O002 C9 1.445(3) 3_655 ?
N1 C11 1.399(4) . ?
N1 C7 1.475(4) . ?
O006 C18 1.205(4) . ?
C11 C12 1.493(4) . ?
C11 C10 1.348(4) . ?
C12 C13 1.380(4) . ?
C12 C17 1.385(4) . ?
C7 C8 1.519(4) . ?
C1 C6 1.371(4) . ?
C1 C2 1.362(5) . ?
C9 C8 1.515(4) . ?
C9 C10 1.492(4) . ?
C8 C19 1.530(4) . ?
C13 C14 1.378(4) . ?
C10 C18 1.463(5) . ?
C6 C5 1.380(5) . ?
O00G N2 1.204(5) . ?
C14 C15 1.342(5) . ?
N2 C15 1.480(6) . ?
N2 O00S 1.183(5) . ?
C2 C3 1.366(5) . ?
C15 C16 1.362(6) . ?
C4 C5 1.370(6) . ?
C4 C3 1.360(6) . ?
C17 C16 1.368(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O003 S1 N1 105.37(13) . . ?
O003 S1 C1 108.03(14) . . ?
O004 S1 O003 119.44(15) . . ?
O004 S1 N1 107.90(14) . . ?
O004 S1 C1 109.93(16) . . ?
N1 S1 C1 105.20(13) . . ?
C9 O002 C9 115.7(3) 3_655 . ?
C11 N1 S1 121.4(2) . . ?
C11 N1 C7 116.0(2) . . ?
C7 N1 S1 119.9(2) . . ?
N1 C11 C12 116.9(3) . . ?
C10 C11 N1 120.6(3) . . ?
C10 C11 C12 122.4(3) . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 C17 118.3(3) . . ?
C17 C12 C11 121.4(3) . . ?
N1 C7 C8 109.9(3) . . ?
C6 C1 S1 118.4(3) . . ?
C2 C1 S1 119.5(3) . . ?
C2 C1 C6 122.1(3) . . ?
O002 C9 C8 110.4(2) . . ?
O002 C9 C10 105.7(2) . . ?
C10 C9 C8 112.4(3) . . ?
C7 C8 C19 113.0(3) . . ?
C9 C8 C7 106.6(2) . . ?
C9 C8 C19 112.1(3) . . ?
C14 C13 C12 120.8(3) . . ?
C11 C10 C9 123.1(3) . . ?
C11 C10 C18 120.5(3) . . ?
C18 C10 C9 116.3(3) . . ?
C1 C6 C5 118.2(4) . . ?
C15 C14 C13 119.0(3) . . ?
O00G N2 C15 117.7(5) . . ?
O00S N2 O00G 123.8(5) . . ?
O00S N2 C15 118.5(6) . . ?
C1 C2 C3 119.0(4) . . ?
C14 C15 N2 119.2(4) . . ?
C14 C15 C16 122.2(4) . . ?
C16 C15 N2 118.6(4) . . ?
C3 C4 C5 121.1(4) . . ?
O006 C18 C10 123.8(4) . . ?
C4 C5 C6 119.6(4) . . ?
C4 C3 C2 119.9(4) . . ?
C16 C17 C12 120.5(4) . . ?
C15 C16 C17 119.1(4) . . ?

_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 0.500 -0.636 312.1 84.2 '0.5 CH2Cl2'
2 0.500 0.000 -0.109 312.1 84.2 '0.5 CH2Cl2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 2.152
_oxdiff_exptl_absorpt_empirical_full_min 0.453
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_Compound5cb
_database_code_depnum_ccdc_archive 'CCDC 2237337'
loop_
_audit_author_name
_audit_author_address
'K C Kumara Swamy'
;University of Hyderabad
India
;
_audit_update_record             
;
2023-01-20 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;
_audit_creation_date             2023-01-20
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H24 Cl N5 O5 S, 0.5[CHCl3]'
_chemical_formula_sum            'C25.50 H24.50 Cl2.50 N5 O5 S'
_chemical_formula_weight         601.68
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O S Cl'
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'
Cl Cl 0.1484 0.1585 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4254(3)
_cell_length_b                   11.9858(4)
_cell_length_c                   12.4011(3)
_cell_angle_alpha                69.515(3)
_cell_angle_beta                 75.700(3)
_cell_angle_gamma                88.454(3)
_cell_volume                     1403.61(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8052
_cell_measurement_temperature    299
_cell_measurement_theta_max      24.5370
_cell_measurement_theta_min      1.9920
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.925
_exptl_absorpt_coefficient_mu    0.398
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             622
_exptl_crystal_size_max          0.2
_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  0.0398
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19754
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.262
_diffrn_reflns_theta_min         2.020
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00   8.00   0.50    5.09    --  -15.60 -32.00 -20.00   50
  2  ω    -36.00  15.00   0.50    5.09    --  -15.60 -94.00  30.00  102
  3  ω    -37.00  44.00   0.50    5.09    --   16.22 -94.00  60.00  162
  4  ω    -37.00  16.00   0.50    5.09    --  -15.60 -94.00  90.00  106
  5  ω    -65.00  -4.00   0.50    5.09    --  -15.60 -45.00 120.00  122
  6  ω      0.00  57.00   0.50    5.09    --  -15.60  32.00 138.00  114
  7  ω     -7.00  89.00   0.50    5.09    --   16.22  32.00 138.00  192
  8  ω     -2.00  24.00   0.50    5.09    --   16.22  45.00  30.00   52
  9  ω     34.00  60.00   0.50    5.09    --   16.22  45.00  30.00   52
 10  ω    -37.00   9.00   0.50    5.09    --  -15.60 -94.00 -60.00   92
 11  ω     44.00  70.00   0.50    5.09    --   16.22-125.00 -90.00   52
 12  ω    -35.00  18.00   0.50    5.09    --  -15.60 -94.00-120.00  106
 13  ω    -52.00  39.00   0.50    5.09    --   16.22 -30.00-150.00  182
 14  ω     10.00  52.00   0.50    5.09    --  -15.60  61.00-120.00   84
 15  ω    -42.00   2.00   0.50    5.09    --  -15.60  61.00-120.00   88
 16  ω    -69.00 -43.00   0.50    5.09    --  -15.60 125.00 -90.00   52
 17  ω    -60.00 -34.00   0.50    5.09    --  -15.60 -32.00 -20.00   52
 18  ω    -57.00  -9.00   0.50    5.09    --   16.22 -32.00 -20.00   96
 19  ω    -77.00   9.00   0.50    5.09    --  -15.60 -45.00 -90.00  172
 20  ω    -57.00 -19.00   0.50    5.09    --  -15.60 125.00  90.00   76
 21  ω    -85.00 -22.00   0.50    5.09    --  -15.60 -30.00 150.00  126
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0465788000
_diffrn_orient_matrix_UB_12      0.0150827000
_diffrn_orient_matrix_UB_13      -0.0351444000
_diffrn_orient_matrix_UB_21      0.0527212000
_diffrn_orient_matrix_UB_22      0.0202916000
_diffrn_orient_matrix_UB_23      -0.0523464000
_diffrn_orient_matrix_UB_31      0.0012999000
_diffrn_orient_matrix_UB_32      -0.0580415000
_diffrn_orient_matrix_UB_33      -0.0030316000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3605
_reflns_number_total             5921
_reflns_odcompleteness_completeness 99.49
_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 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (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         0.388
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         5921
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0530
_refine_ls_restrained_S_all      1.108
_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)+(0.0724P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1622
_refine_special_details          SQUEEZE
_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, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C17) = Uanis(C16)
3.a Ternary CH refined with riding coordinates:
 C24(H24)
3.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C25(H25A,H25B)
3.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C1(H1), C14(H14), C2(H2), C10(H10), C21(H21), C5(H5), C17(H17),
 C20(H20), C18(H18), C11(H11), C4(H4A), C13(H13), C12(H12)
3.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
3.e Idealised tetrahedral OH refined as rotating group:
 O3(H3), O4(H4)
;
_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 0.39624(7) 0.92702(5) 0.34198(6) 0.0666(2) Uani 1 1 d . . . . .
Cl1 Cl 0.08319(8) 0.72630(9) 1.23473(7) 0.1096(3) Uani 1 1 d . . . . .
O3 O 0.45113(17) 0.60643(15) 0.37253(14) 0.0672(5) Uani 1 1 d . . . . .
H3 H 0.523440 0.622252 0.380574 0.101 Uiso 1 1 calc GR . . . .
O4 O 0.32010(18) 0.37825(13) 0.53780(15) 0.0705(5) Uani 1 1 d . . . . .
H4 H 0.335490 0.354451 0.481692 0.106 Uiso 1 1 calc GR . . . .
O1 O 0.28694(17) 0.93976(15) 0.28949(15) 0.0795(5) Uani 1 1 d . . . . .
N1 N 0.50613(19) 0.70297(17) 0.83077(17) 0.0593(5) Uani 1 1 d . . . . .
N5 N 0.35797(18) 0.80577(15) 0.46437(16) 0.0558(5) Uani 1 1 d . . . . .
O2 O 0.43367(19) 1.01848(14) 0.37935(16) 0.0835(5) Uani 1 1 d . . . . .
N4 N 0.6317(2) 0.69518(17) 0.66741(18) 0.0649(5) Uani 1 1 d . . . . .
O5 O 0.8769(2) 0.87324(18) 0.00554(19) 0.0953(6) Uani 1 1 d . . . . .
N2 N 0.6324(2) 0.6914(2) 0.8442(2) 0.0781(6) Uani 1 1 d . . . . .
N3 N 0.7047(2) 0.6865(2) 0.7470(2) 0.0817(7) Uani 1 1 d . . . . .
C8 C 0.3985(2) 0.71813(18) 0.66402(19) 0.0485(5) Uani 1 1 d . . . . .
C9 C 0.2758(2) 0.6419(2) 0.73259(19) 0.0536(6) Uani 1 1 d . . . . .
C15 C 0.4274(2) 0.79312(18) 0.5503(2) 0.0530(5) Uani 1 1 d . . . . .
H15 H 0.503792 0.843199 0.525650 0.064 Uiso 1 1 calc R . . . .
C24 C 0.3526(2) 0.59181(18) 0.47831(19) 0.0540(6) Uani 1 1 d . . . . .
H24 H 0.395480 0.577075 0.543572 0.065 Uiso 1 1 calc R . . . .
C7 C 0.5082(2) 0.70710(18) 0.7198(2) 0.0521(5) Uani 1 1 d . . . . .
C23 C 0.2771(2) 0.70491(19) 0.4654(2) 0.0570(6) Uani 1 1 d . . . . .
H23A H 0.249092 0.728525 0.391972 0.068 Uiso 1 1 calc R . . . .
H23B H 0.198095 0.687662 0.530778 0.068 Uiso 1 1 calc R . . . .
C6 C 0.4028(2) 0.7105(2) 0.9268(2) 0.0593(6) Uani 1 1 d . . . . .
C25 C 0.2579(2) 0.48697(19) 0.5074(2) 0.0644(6) Uani 1 1 d . . . . .
H25A H 0.183827 0.485068 0.573317 0.077 Uiso 1 1 calc R . . . .
H25B H 0.223169 0.496249 0.439210 0.077 Uiso 1 1 calc R . . . .
C16 C 0.5359(3) 0.9021(2) 0.2433(2) 0.0723(5) Uani 1 1 d . . . . .
C1 C 0.3058(3) 0.7885(2) 0.9072(2) 0.0661(7) Uani 1 1 d . . . . .
H1 H 0.306337 0.837925 0.830152 0.079 Uiso 1 1 calc R . . . .
C19 C 0.7616(3) 0.8805(2) 0.0794(3) 0.0731(7) Uani 1 1 d . . . . .
C14 C 0.2816(3) 0.5226(2) 0.7970(2) 0.0744(7) Uani 1 1 d . . . . .
H14 H 0.363311 0.489720 0.797892 0.089 Uiso 1 1 calc R . . . .
C2 C 0.2073(3) 0.7936(2) 1.0020(2) 0.0716(7) Uani 1 1 d . . . . .
H2 H 0.140313 0.845773 0.989436 0.086 Uiso 1 1 calc R . . . .
C10 C 0.1521(3) 0.6895(3) 0.7346(2) 0.0753(7) Uani 1 1 d . . . . .
H10 H 0.146581 0.770288 0.693772 0.090 Uiso 1 1 calc R . . . .
C3 C 0.2086(3) 0.7215(3) 1.1146(2) 0.0716(7) Uani 1 1 d . . . . .
C21 C 0.5270(3) 0.8871(2) 0.1412(3) 0.0792(8) Uani 1 1 d . . . . .
H21 H 0.444112 0.883915 0.126730 0.095 Uiso 1 1 calc R . . . .
C5 C 0.4045(3) 0.6398(3) 1.0404(2) 0.0845(8) Uani 1 1 d . . . . .
H5 H 0.471847 0.588130 1.053291 0.101 Uiso 1 1 calc R . . . .
C17 C 0.6604(3) 0.9056(2) 0.2642(2) 0.0723(5) Uani 1 1 d . . . . .
H17 H 0.668228 0.915984 0.333220 0.087 Uiso 1 1 calc R . . . .
C20 C 0.6390(3) 0.8767(3) 0.0589(3) 0.0854(8) Uani 1 1 d . . . . .
H20 H 0.630909 0.867037 -0.010432 0.102 Uiso 1 1 calc R . . . .
C18 C 0.7716(3) 0.8938(3) 0.1840(3) 0.0902(9) Uani 1 1 d . . . . .
H18 H 0.854303 0.894656 0.199566 0.108 Uiso 1 1 calc R . . . .
C11 C 0.0378(3) 0.6168(4) 0.7972(3) 0.0969(10) Uani 1 1 d . . . . .
H11 H -0.044919 0.647921 0.797211 0.116 Uiso 1 1 calc R . . . .
C4 C 0.3065(3) 0.6453(3) 1.1353(2) 0.0904(9) Uani 1 1 d . . . . .
H4A H 0.307064 0.597623 1.212587 0.109 Uiso 1 1 calc R . . . .
C13 C 0.1653(4) 0.4516(3) 0.8603(3) 0.1034(11) Uani 1 1 d . . . . .
H13 H 0.168882 0.371191 0.903791 0.124 Uiso 1 1 calc R . . . .
C12 C 0.0468(4) 0.5001(4) 0.8583(3) 0.1145(14) Uani 1 1 d . . . . .
H12 H -0.030654 0.451709 0.900163 0.137 Uiso 1 1 calc R . . . .
C22 C 0.8767(3) 0.8763(3) -0.1105(3) 0.1082(11) Uani 1 1 d . . . . .
H22A H 0.836893 0.946905 -0.150305 0.162 Uiso 1 1 calc GR . . . .
H22B H 0.826722 0.807022 -0.103906 0.162 Uiso 1 1 calc GR . . . .
H22C H 0.966197 0.876984 -0.155405 0.162 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.4257(17) . ?
S1 N5 1.6622(18) . ?
S1 O2 1.4272(17) . ?
S1 C16 1.749(3) . ?
Cl1 C3 1.739(3) . ?
O3 C24 1.411(2) . ?
O4 C25 1.412(3) . ?
N1 N2 1.365(2) . ?
N1 C7 1.355(3) . ?
N1 C6 1.423(3) . ?
N5 C15 1.395(3) . ?
N5 C23 1.487(2) . ?
N4 N3 1.363(3) . ?
N4 C7 1.320(3) . ?
O5 C19 1.341(3) . ?
O5 C22 1.428(3) . ?
N2 N3 1.273(3) . ?
C8 C9 1.475(3) . ?
C8 C15 1.343(3) . ?
C8 C7 1.456(3) . ?
C9 C14 1.381(3) . ?
C9 C10 1.394(3) . ?
C24 C23 1.528(3) . ?
C24 C25 1.503(3) . ?
C6 C1 1.367(3) . ?
C6 C5 1.371(3) . ?
C16 C21 1.363(4) . ?
C16 C17 1.390(3) . ?
C1 C2 1.375(3) . ?
C19 C20 1.369(4) . ?
C19 C18 1.389(4) . ?
C14 C13 1.388(4) . ?
C2 C3 1.365(3) . ?
C10 C11 1.382(4) . ?
C3 C4 1.363(4) . ?
C21 C20 1.383(4) . ?
C5 C4 1.374(4) . ?
C17 C18 1.369(4) . ?
C11 C12 1.351(5) . ?
C13 C12 1.354(5) . ?

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
O1 S1 N5 106.25(9) . . ?
O1 S1 O2 120.38(11) . . ?
O1 S1 C16 108.21(12) . . ?
N5 S1 C16 108.63(11) . . ?
O2 S1 N5 105.28(10) . . ?
O2 S1 C16 107.63(12) . . ?
N2 N1 C6 118.8(2) . . ?
C7 N1 N2 108.4(2) . . ?
C7 N1 C6 132.8(2) . . ?
C15 N5 S1 117.38(14) . . ?
C15 N5 C23 122.19(17) . . ?
C23 N5 S1 118.85(14) . . ?
C7 N4 N3 106.6(2) . . ?
C19 O5 C22 118.7(2) . . ?
N3 N2 N1 106.3(2) . . ?
N2 N3 N4 111.4(2) . . ?
C15 C8 C9 127.89(19) . . ?
C15 C8 C7 113.71(18) . . ?
C7 C8 C9 118.22(19) . . ?
C14 C9 C8 120.6(2) . . ?
C14 C9 C10 118.9(2) . . ?
C10 C9 C8 120.5(2) . . ?
C8 C15 N5 128.54(19) . . ?
O3 C24 C23 110.21(18) . . ?
O3 C24 C25 110.33(17) . . ?
C25 C24 C23 109.93(18) . . ?
N1 C7 C8 129.0(2) . . ?
N4 C7 N1 107.29(19) . . ?
N4 C7 C8 123.7(2) . . ?
N5 C23 C24 112.73(17) . . ?
C1 C6 N1 121.1(2) . . ?
C1 C6 C5 120.4(3) . . ?
C5 C6 N1 118.4(2) . . ?
O4 C25 C24 111.60(19) . . ?
C21 C16 S1 121.4(2) . . ?
C21 C16 C17 118.6(3) . . ?
C17 C16 S1 119.8(2) . . ?
C6 C1 C2 119.7(2) . . ?
O5 C19 C20 125.3(3) . . ?
O5 C19 C18 115.4(3) . . ?
C20 C19 C18 119.2(3) . . ?
C9 C14 C13 120.0(3) . . ?
C3 C2 C1 119.5(3) . . ?
C11 C10 C9 120.0(3) . . ?
C2 C3 Cl1 119.7(2) . . ?
C4 C3 Cl1 119.0(2) . . ?
C4 C3 C2 121.3(3) . . ?
C16 C21 C20 121.3(3) . . ?
C6 C5 C4 119.9(3) . . ?
C18 C17 C16 120.5(3) . . ?
C19 C20 C21 120.0(3) . . ?
C17 C18 C19 120.3(3) . . ?
C12 C11 C10 119.6(3) . . ?
C3 C4 C5 119.2(3) . . ?
C12 C13 C14 119.6(3) . . ?
C11 C12 C13 121.9(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 -0.846 0.500 195.1 53.0 '0.5 chloroform'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 7.313
_oxdiff_exptl_absorpt_empirical_full_min 0.373
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_Compound7la
_database_code_depnum_ccdc_archive 'CCDC 2253326'
loop_
_audit_author_name
_audit_author_address
'K C Kumara Swamy'
;University of Hyderabad
India
;
_audit_update_record             
;
2023-04-01 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;
_audit_creation_date             2023-03-31
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H27 N O4 S'
_chemical_formula_sum            'C31 H27 N O4 S'
_chemical_formula_weight         509.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.7998(5)
_cell_length_b                   16.6494(10)
_cell_length_c                   21.1710(14)
_cell_angle_alpha                76.121(5)
_cell_angle_beta                 83.698(5)
_cell_angle_gamma                89.177(5)
_cell_volume                     2652.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7266
_cell_measurement_temperature    111.88
_cell_measurement_theta_max      19.5900
_cell_measurement_theta_min      1.9800
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.970
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.19
_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  0.2093
_diffrn_reflns_av_unetI/netI     0.1464
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            55589
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.407
_diffrn_reflns_theta_max         24.407
_diffrn_reflns_theta_min         2.088
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      111.88
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_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    -11.00  86.00   0.50    3.30    --   16.22  61.00  30.00  194
  2  ω     -8.00  86.00   0.50    3.30    --   16.22  45.00 -60.00  188
  3  ω     -8.00  86.00   0.50    3.30    --   16.22  45.00-150.00  188
  4  ω    -11.00  86.00   0.50    3.30    --   16.22  61.00-180.00  194
  5  ω    -11.00  86.00   0.50    3.30    --   16.22  61.00 -90.00  194
  6  ω    -37.00  22.00   0.50    3.30    --  -14.97 -94.00   0.00  118
  7  ω     12.00  73.00   0.50    3.30    --   16.22-128.00 -56.00  122
  8  ω    -37.00  22.00   0.50    3.30    --  -14.97 -94.00 -60.00  118
  9  ω    -37.00  53.00   0.50    3.30    --   16.22 -94.00 -90.00  180
 10  ω    -39.00  55.00   0.50    3.30    --  -14.97  45.00-180.00  188
 11  ω    -43.00  55.00   0.50    3.30    --  -14.97  61.00 -60.00  196
 12  ω    -10.00  90.00   0.50    3.30    --   16.22  30.00  60.00  200
 13  ω     -8.00  86.00   0.50    3.30    --   16.22  45.00 150.00  188
 14  ω     -8.00  86.00   0.50    3.30    --   16.22  45.00  60.00  188
 15  ω     19.00  81.00   0.50    3.30    --   16.22-141.00 132.00  124
 16  ω    -41.00  59.00   0.50    3.30    --  -14.97  30.00 120.00  200
 17  ω    -42.00 -13.00   0.50    3.30    --   16.22 131.00 164.63   58
 18  ω    -69.00 -10.00   0.50    3.30    --  -14.97 125.00 120.00  118
 19  ω    -71.00 -11.00   0.50    3.30    --  -14.97 128.00  17.00  120
 20  ω    -69.00  99.00   0.50    3.30    --   16.22   0.00-150.00  336
 21  ω    -79.00 -18.00   0.50    3.30    --  -14.97 141.00-170.00  122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0069334000
_diffrn_orient_matrix_UB_12      0.0031541000
_diffrn_orient_matrix_UB_13      0.0330032000
_diffrn_orient_matrix_UB_21      0.0205179000
_diffrn_orient_matrix_UB_22      0.0428216000
_diffrn_orient_matrix_UB_23      -0.0107222000
_diffrn_orient_matrix_UB_31      -0.0888978000
_diffrn_orient_matrix_UB_32      0.0090775000
_diffrn_orient_matrix_UB_33      -0.0011347000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3545
_reflns_number_total             8720
_reflns_odcompleteness_completeness 99.80
_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.
 
 _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 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (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         0.461
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         8720
_refine_ls_number_restraints     578
_refine_ls_R_factor_all          0.2074
_refine_ls_R_factor_gt           0.0954
_refine_ls_restrained_S_all      0.918
_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)+(0.1521P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2297
_refine_ls_wR_factor_ref         0.3113
_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. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Ternary CH refined with riding coordinates:
 C00D(H00D), C3(H3), C35(H35), C2(H2)
3.b Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C1(H1A,H1B)
3.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C32(H32), C7(H7), C11(H11), C38(H38), C44(H44), C48(H48), C10(H10),
 C45(H45), C13(H13), C8(H8), C46(H46), C40(H40), C9(H9), C47(H47), C31(H31),
 C62(H62), C58(H58), C27(H27), C20(H20), C22(H22), C42(H42), C19(H19), C39(H39),
  C23(H23), C14(H14), C50(H50), C51(H51), C60(H60), C17(H17), C15(H15),
 C54(H54), C59(H59), C30(H30), C41(H41), C61(H61), C28(H28), C53(H53), C16(H16),
  C29(H29)
3.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C55(H55A,H55B,H55C)
;
_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 -0.0173(2) 0.84968(10) 0.23512(9) 0.0675(6) Uani 1 1 d . U . . .
S2 S 0.6641(2) 0.35246(11) 0.22761(10) 0.0731(6) Uani 1 1 d . U . . .
O5 O 0.1705(5) 0.3761(2) 0.21047(19) 0.0616(11) Uani 1 1 d . U . . .
O1 O 0.4898(5) 0.8732(2) 0.21488(18) 0.0604(11) Uani 1 1 d . U . . .
O3 O -0.1277(5) 0.8722(3) 0.2869(2) 0.0779(13) Uani 1 1 d . U . . .
O4 O -0.0811(5) 0.7962(3) 0.1994(2) 0.0827(14) Uani 1 1 d . U . . .
O7 O 0.7487(5) 0.3730(3) 0.2787(2) 0.0885(15) Uani 1 1 d . U . . .
O6 O 0.1818(6) 0.3635(3) 0.1061(2) 0.0898(16) Uani 1 1 d . U . . .
O2 O 0.5317(7) 0.8596(3) 0.1111(2) 0.0946(16) Uani 1 1 d . U . . .
O8 O 0.7482(6) 0.3025(3) 0.1885(2) 0.0933(15) Uani 1 1 d . U . . .
N2 N 0.4846(6) 0.3039(3) 0.2637(3) 0.0656(14) Uani 1 1 d . U . . .
N1 N 0.1478(6) 0.8028(3) 0.2693(2) 0.0647(14) Uani 1 1 d . U . . .
C00D C 0.1214(7) 0.2708(3) 0.3066(3) 0.0553(15) Uani 1 1 d . U . . .
H00D H 0.009956 0.300914 0.309174 0.066 Uiso 1 1 calc R . . . .
C6 C 0.3797(8) 0.8267(3) 0.4106(3) 0.0578(15) Uani 1 1 d . U . . .
C43 C 0.1744(8) 0.3266(3) 0.4068(3) 0.0584(15) Uani 1 1 d . U . . .
C33 C 0.2399(7) 0.3054(3) 0.3443(3) 0.0523(14) Uani 1 1 d . U . . .
C37 C 0.0800(7) 0.1781(3) 0.3342(3) 0.0571(16) Uani 1 1 d . U . . .
C4 C 0.3483(7) 0.8046(3) 0.3490(3) 0.0558(15) Uani 1 1 d . U . . .
C5 C 0.1953(7) 0.8218(3) 0.3267(3) 0.0581(16) Uani 1 1 d . U . . .
H5 H 0.112990 0.848570 0.350924 0.070 Uiso 1 1 calc R . . . .
C32 C 0.4040(8) 0.3211(3) 0.3210(3) 0.0619(16) Uani 1 1 d . U . . .
H32 H 0.472678 0.346194 0.345497 0.074 Uiso 1 1 calc R . . . .
C18 C 0.0608(7) 0.9416(4) 0.1797(3) 0.0602(16) Uani 1 1 d . U . . .
C7 C 0.5301(8) 0.8671(4) 0.4163(3) 0.0690(18) Uani 1 1 d . U . . .
H7 H 0.620014 0.876679 0.381117 0.083 Uiso 1 1 calc R . . . .
C3 C 0.4894(7) 0.7684(3) 0.3110(3) 0.0563(15) Uani 1 1 d . U . . .
H3 H 0.599546 0.797416 0.312823 0.068 Uiso 1 1 calc R . . . .
C35 C 0.1911(7) 0.2871(3) 0.2337(3) 0.0597(16) Uani 1 1 d . U . . .
H35 H 0.121466 0.256123 0.210195 0.072 Uiso 1 1 calc R . . . .
C2 C 0.4571(8) 0.7845(4) 0.2393(3) 0.0622(16) Uani 1 1 d . U . . .
H2 H 0.541048 0.752970 0.215637 0.075 Uiso 1 1 calc R . . . .
C11 C 0.2535(8) 0.8110(4) 0.4652(3) 0.0750(19) Uani 1 1 d . U . . .
H11 H 0.150795 0.781863 0.463620 0.090 Uiso 1 1 calc R . . . .
C38 C -0.0682(8) 0.1446(4) 0.3204(3) 0.0679(18) Uani 1 1 d . U . . .
H38 H -0.143338 0.178731 0.293345 0.081 Uiso 1 1 calc R . . . .
C44 C 0.2711(9) 0.3113(4) 0.4590(3) 0.0734(19) Uani 1 1 d . U . . .
H44 H 0.377702 0.283504 0.455821 0.088 Uiso 1 1 calc R . . . .
C26 C 0.5930(7) 0.9896(4) 0.1322(3) 0.0633(16) Uani 1 1 d . U . . .
C48 C 0.0188(9) 0.3672(4) 0.4135(3) 0.0718(18) Uani 1 1 d . U . . .
H48 H -0.051503 0.377661 0.378518 0.086 Uiso 1 1 calc R . . . .
C25 C 0.5358(8) 0.9020(4) 0.1496(3) 0.0662(17) Uani 1 1 d . U . . .
C10 C 0.2756(10) 0.8366(4) 0.5196(3) 0.084(2) Uani 1 1 d . U . . .
H10 H 0.187886 0.825725 0.555578 0.101 Uiso 1 1 calc R . . . .
C36 C 0.3792(7) 0.2653(4) 0.2255(3) 0.0655(17) Uani 1 1 d . U . . .
H36A H 0.390518 0.204413 0.239256 0.079 Uiso 1 1 calc R . . . .
H36B H 0.423778 0.283066 0.178644 0.079 Uiso 1 1 calc R . . . .
C57 C 0.0978(8) 0.4911(4) 0.1302(3) 0.0642(17) Uani 1 1 d . U . . .
C45 C 0.2165(10) 0.3355(5) 0.5158(3) 0.085(2) Uani 1 1 d . U . . .
H45 H 0.284162 0.323192 0.551541 0.102 Uiso 1 1 calc R . . . .
C12 C 0.5147(8) 0.6751(3) 0.3385(3) 0.0615(16) Uani 1 1 d . U . . .
C56 C 0.1555(8) 0.4048(4) 0.1460(3) 0.0658(17) Uani 1 1 d . U . . .
C13 C 0.6686(8) 0.6394(4) 0.3249(3) 0.0669(18) Uani 1 1 d . U . . .
H13 H 0.759789 0.672629 0.298342 0.080 Uiso 1 1 calc R . . . .
C8 C 0.5513(9) 0.8935(4) 0.4719(3) 0.080(2) Uani 1 1 d . U . . .
H8 H 0.653731 0.922224 0.474481 0.097 Uiso 1 1 calc R . . . .
C49 C 0.6051(7) 0.4442(4) 0.1750(3) 0.0633(16) Uani 1 1 d . U . . .
C46 C 0.0658(10) 0.3771(4) 0.5207(3) 0.082(2) Uani 1 1 d . U . . .
H46 H 0.030148 0.395530 0.559194 0.098 Uiso 1 1 calc R . . . .
C40 C -0.0041(10) 0.0128(4) 0.3864(3) 0.088(2) Uani 1 1 d . U . . .
H40 H -0.034184 -0.043613 0.405142 0.105 Uiso 1 1 calc R . . . .
C9 C 0.4235(9) 0.8782(4) 0.5238(3) 0.079(2) Uani 1 1 d . U . . .
H9 H 0.437376 0.896242 0.562219 0.094 Uiso 1 1 calc R . . . .
C47 C -0.0351(9) 0.3923(4) 0.4693(3) 0.084(2) Uani 1 1 d . U . . .
H47 H -0.141580 0.420226 0.472757 0.101 Uiso 1 1 calc R . . . .
C31 C 0.6241(8) 1.0302(4) 0.1790(3) 0.0762(19) Uani 1 1 d . U . . .
H31 H 0.608350 1.001984 0.223966 0.091 Uiso 1 1 calc R . . . .
C62 C 0.0470(8) 0.5317(4) 0.1786(3) 0.0743(19) Uani 1 1 d . U . . .
H62 H 0.050849 0.504219 0.223296 0.089 Uiso 1 1 calc R . . . .
C1 C 0.2749(8) 0.7640(4) 0.2301(3) 0.0674(17) Uani 1 1 d . U . . .
H1A H 0.257471 0.783373 0.183312 0.081 Uiso 1 1 calc R . . . .
H1B H 0.257319 0.703275 0.242953 0.081 Uiso 1 1 calc R . . . .
C58 C 0.0886(9) 0.5307(5) 0.0651(3) 0.088(2) Uani 1 1 d . U . . .
H58 H 0.122805 0.503707 0.031080 0.105 Uiso 1 1 calc R . . . .
C27 C 0.6167(9) 1.0297(5) 0.0669(3) 0.088(2) Uani 1 1 d . U . . .
H27 H 0.598484 1.001563 0.034120 0.106 Uiso 1 1 calc R . . . .
C20 C 0.1136(10) 1.0244(5) 0.0712(3) 0.095(2) Uani 1 1 d . U . . .
H20 H 0.116187 1.029901 0.025387 0.113 Uiso 1 1 calc R . . . .
C22 C 0.1622(9) 1.0808(4) 0.1593(4) 0.084(2) Uani 1 1 d . U . . .
H22 H 0.195836 1.126081 0.175439 0.100 Uiso 1 1 calc R . . . .
C42 C 0.1840(8) 0.1270(4) 0.3747(3) 0.082(2) Uani 1 1 d . U . . .
H42 H 0.286318 0.148664 0.385189 0.099 Uiso 1 1 calc R . . . .
C21 C 0.1609(9) 1.0897(5) 0.0930(4) 0.082(2) Uani 1 1 d . U . . .
C19 C 0.0609(9) 0.9488(4) 0.1140(3) 0.085(2) Uani 1 1 d . U . . .
H19 H 0.026312 0.903713 0.097816 0.102 Uiso 1 1 calc R . . . .
C39 C -0.1084(9) 0.0614(4) 0.3457(3) 0.079(2) Uani 1 1 d . U . . .
H39 H -0.208392 0.038248 0.334632 0.095 Uiso 1 1 calc R . . . .
C23 C 0.1141(8) 1.0053(4) 0.2028(3) 0.0755(19) Uani 1 1 d . U . . .
H23 H 0.118656 0.998566 0.248381 0.091 Uiso 1 1 calc R . . . .
C14 C 0.6941(9) 0.5561(4) 0.3490(3) 0.083(2) Uani 1 1 d . U . . .
H14 H 0.801242 0.532197 0.337994 0.100 Uiso 1 1 calc R . . . .
C52 C 0.5228(9) 0.5938(5) 0.0952(4) 0.086(2) Uani 1 1 d . U . . .
C50 C 0.6307(9) 0.4558(5) 0.1093(4) 0.089(2) Uani 1 1 d . U . . .
H50 H 0.678787 0.412960 0.090595 0.107 Uiso 1 1 calc R . . . .
C51 C 0.5865(11) 0.5309(5) 0.0690(4) 0.101(3) Uani 1 1 d . U . . .
H51 H 0.600920 0.538130 0.022788 0.122 Uiso 1 1 calc R . . . .
C60 C -0.0210(10) 0.6509(5) 0.0984(4) 0.098(3) Uani 1 1 d . U . . .
H60 H -0.063423 0.705743 0.087465 0.118 Uiso 1 1 calc R . . . .
C17 C 0.3847(9) 0.6257(4) 0.3777(3) 0.087(2) Uani 1 1 d . U . . .
H17 H 0.276137 0.648714 0.388065 0.104 Uiso 1 1 calc R . . . .
C15 C 0.5655(10) 0.5075(4) 0.3886(3) 0.087(2) Uani 1 1 d . U . . .
H15 H 0.584170 0.450341 0.406278 0.104 Uiso 1 1 calc R . . . .
C54 C 0.5407(9) 0.5074(4) 0.2017(3) 0.0786(19) Uani 1 1 d . U . . .
H54 H 0.526085 0.500155 0.247893 0.094 Uiso 1 1 calc R . . . .
C59 C 0.0268(11) 0.6124(5) 0.0511(4) 0.105(3) Uani 1 1 d . U . . .
H59 H 0.019020 0.640614 0.006818 0.126 Uiso 1 1 calc R . . . .
C30 C 0.6778(9) 1.1114(4) 0.1615(4) 0.091(2) Uani 1 1 d . U . . .
H30 H 0.699221 1.138936 0.194402 0.109 Uiso 1 1 calc R . . . .
C41 C 0.1405(11) 0.0442(4) 0.4002(4) 0.095(2) Uani 1 1 d . U . . .
H41 H 0.213832 0.009450 0.427750 0.113 Uiso 1 1 calc R . . . .
C61 C -0.0098(9) 0.6125(4) 0.1623(4) 0.090(2) Uani 1 1 d . U . . .
H61 H -0.040796 0.641141 0.195645 0.107 Uiso 1 1 calc R . . . .
C28 C 0.6681(10) 1.1128(5) 0.0500(4) 0.106(3) Uani 1 1 d . U . . .
H28 H 0.680585 1.141569 0.005206 0.127 Uiso 1 1 calc R . . . .
C53 C 0.4971(9) 0.5817(4) 0.1615(4) 0.089(2) Uani 1 1 d . U . . .
H53 H 0.448840 0.624451 0.180264 0.106 Uiso 1 1 calc R . . . .
C16 C 0.4145(11) 0.5410(4) 0.4021(4) 0.103(3) Uani 1 1 d . U . . .
H16 H 0.324683 0.507046 0.428905 0.124 Uiso 1 1 calc R . . . .
C29 C 0.7010(10) 1.1537(5) 0.0960(4) 0.101(3) Uani 1 1 d . U . . .
H29 H 0.738862 1.209864 0.083585 0.121 Uiso 1 1 calc R . . . .
C24 C 0.2085(11) 1.1736(5) 0.0463(4) 0.127(3) Uani 1 1 d . U . . .
H24A H 0.242527 1.165950 0.002187 0.191 Uiso 1 1 calc GR . . . .
H24B H 0.304807 1.198392 0.061330 0.191 Uiso 1 1 calc GR . . . .
H24C H 0.108780 1.210130 0.045484 0.191 Uiso 1 1 calc GR . . . .
C55 C 0.4804(11) 0.6774(5) 0.0515(4) 0.127(3) Uani 1 1 d . U . . .
H55A H 0.555334 0.720447 0.058644 0.190 Uiso 1 1 calc GR . . . .
H55B H 0.359552 0.690602 0.062428 0.190 Uiso 1 1 calc GR . . . .
H55C H 0.499127 0.674844 0.005520 0.190 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O3 1.437(4) . ?
S1 O4 1.425(4) . ?
S1 N1 1.642(5) . ?
S1 C18 1.760(6) . ?
S2 O7 1.437(5) . ?
S2 O8 1.414(5) . ?
S2 N2 1.643(5) . ?
S2 C49 1.750(6) . ?
O5 C35 1.458(6) . ?
O5 C56 1.351(7) . ?
O1 C2 1.459(6) . ?
O1 C25 1.359(7) . ?
O6 C56 1.211(7) . ?
O2 C25 1.201(7) . ?
N2 C32 1.394(7) . ?
N2 C36 1.467(7) . ?
N1 C5 1.414(7) . ?
N1 C1 1.465(7) . ?
C00D H00D 1.0000 . ?
C00D C33 1.491(7) . ?
C00D C37 1.538(7) . ?
C00D C35 1.539(7) . ?
C6 C4 1.482(8) . ?
C6 C7 1.391(8) . ?
C6 C11 1.410(8) . ?
C43 C33 1.486(8) . ?
C43 C44 1.377(8) . ?
C43 C48 1.390(8) . ?
C33 C32 1.326(7) . ?
C37 C38 1.380(7) . ?
C37 C42 1.379(7) . ?
C4 C5 1.333(7) . ?
C4 C3 1.497(7) . ?
C5 H5 0.9500 . ?
C32 H32 0.9500 . ?
C18 C19 1.367(8) . ?
C18 C23 1.357(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(8) . ?
C3 H3 1.0000 . ?
C3 C2 1.525(7) . ?
C3 C12 1.541(7) . ?
C35 H35 1.0000 . ?
C35 C36 1.508(7) . ?
C2 H2 1.0000 . ?
C2 C1 1.509(7) . ?
C11 H11 0.9500 . ?
C11 C10 1.350(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.387(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.380(8) . ?
C26 C25 1.479(9) . ?
C26 C31 1.371(8) . ?
C26 C27 1.378(8) . ?
C48 H48 0.9500 . ?
C48 C47 1.368(8) . ?
C10 H10 0.9500 . ?
C10 C9 1.375(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C57 C56 1.471(9) . ?
C57 C62 1.380(8) . ?
C57 C58 1.386(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.362(9) . ?
C12 C13 1.365(7) . ?
C12 C17 1.380(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.377(8) . ?
C49 C50 1.349(8) . ?
C49 C54 1.374(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.386(8) . ?
C40 H40 0.9500 . ?
C40 C39 1.364(9) . ?
C40 C41 1.338(9) . ?
C9 H9 0.9500 . ?
C47 H47 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.372(8) . ?
C62 H62 0.9500 . ?
C62 C61 1.385(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C58 H58 0.9500 . ?
C58 C59 1.411(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.396(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.349(9) . ?
C20 C19 1.400(9) . ?
C22 H22 0.9500 . ?
C22 C21 1.376(9) . ?
C22 C23 1.397(8) . ?
C42 H42 0.9500 . ?
C42 C41 1.387(8) . ?
C21 C24 1.529(9) . ?
C19 H19 0.9500 . ?
C39 H39 0.9500 . ?
C23 H23 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.370(9) . ?
C52 C51 1.362(10) . ?
C52 C53 1.362(9) . ?
C52 C55 1.530(9) . ?
C50 H50 0.9500 . ?
C50 C51 1.397(9) . ?
C51 H51 0.9500 . ?
C60 H60 0.9500 . ?
C60 C59 1.332(10) . ?
C60 C61 1.363(9) . ?
C17 H17 0.9500 . ?
C17 C16 1.406(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.329(9) . ?
C54 H54 0.9500 . ?
C54 C53 1.384(9) . ?
C59 H59 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.390(9) . ?
C41 H41 0.9500 . ?
C61 H61 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.362(10) . ?
C53 H53 0.9500 . ?
C16 H16 0.9500 . ?
C29 H29 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 S1 N1 105.8(3) . . ?
O3 S1 C18 107.8(3) . . ?
O4 S1 O3 119.8(3) . . ?
O4 S1 N1 106.5(3) . . ?
O4 S1 C18 108.9(3) . . ?
N1 S1 C18 107.5(3) . . ?
O7 S2 N2 105.9(3) . . ?
O7 S2 C49 108.7(3) . . ?
O8 S2 O7 120.0(3) . . ?
O8 S2 N2 106.9(3) . . ?
O8 S2 C49 107.6(3) . . ?
N2 S2 C49 107.0(3) . . ?
C56 O5 C35 116.7(5) . . ?
C25 O1 C2 117.5(5) . . ?
C32 N2 S2 120.3(4) . . ?
C32 N2 C36 117.4(5) . . ?
C36 N2 S2 119.1(4) . . ?
C5 N1 S1 119.4(4) . . ?
C5 N1 C1 118.7(5) . . ?
C1 N1 S1 118.9(4) . . ?
C33 C00D H00D 107.1 . . ?
C33 C00D C37 113.9(5) . . ?
C33 C00D C35 111.3(5) . . ?
C37 C00D H00D 107.1 . . ?
C37 C00D C35 110.0(5) . . ?
C35 C00D H00D 107.1 . . ?
C7 C6 C4 122.0(5) . . ?
C7 C6 C11 117.0(6) . . ?
C11 C6 C4 121.0(6) . . ?
C44 C43 C33 120.9(6) . . ?
C44 C43 C48 117.6(6) . . ?
C48 C43 C33 121.4(6) . . ?
C43 C33 C00D 120.6(5) . . ?
C32 C33 C00D 120.3(6) . . ?
C32 C33 C43 119.1(6) . . ?
C38 C37 C00D 119.9(5) . . ?
C42 C37 C00D 122.0(5) . . ?
C42 C37 C38 118.0(6) . . ?
C6 C4 C3 120.3(5) . . ?
C5 C4 C6 118.5(6) . . ?
C5 C4 C3 121.1(6) . . ?
N1 C5 H5 117.9 . . ?
C4 C5 N1 124.2(6) . . ?
C4 C5 H5 117.9 . . ?
N2 C32 H32 117.1 . . ?
C33 C32 N2 125.8(6) . . ?
C33 C32 H32 117.1 . . ?
C19 C18 S1 119.4(5) . . ?
C23 C18 S1 119.6(5) . . ?
C23 C18 C19 121.0(6) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.3(6) . . ?
C8 C7 H7 119.3 . . ?
C4 C3 H3 107.7 . . ?
C4 C3 C2 110.4(5) . . ?
C4 C3 C12 113.7(5) . . ?
C2 C3 H3 107.7 . . ?
C2 C3 C12 109.6(5) . . ?
C12 C3 H3 107.7 . . ?
O5 C35 C00D 102.9(5) . . ?
O5 C35 H35 110.9 . . ?
O5 C35 C36 110.0(5) . . ?
C00D C35 H35 110.9 . . ?
C36 C35 C00D 111.1(5) . . ?
C36 C35 H35 110.9 . . ?
O1 C2 C3 103.3(5) . . ?
O1 C2 H2 110.0 . . ?
O1 C2 C1 109.9(5) . . ?
C3 C2 H2 110.0 . . ?
C1 C2 C3 113.3(5) . . ?
C1 C2 H2 110.0 . . ?
C6 C11 H11 119.3 . . ?
C10 C11 C6 121.3(7) . . ?
C10 C11 H11 119.3 . . ?
C37 C38 H38 119.7 . . ?
C37 C38 C39 120.6(6) . . ?
C39 C38 H38 119.7 . . ?
C43 C44 H44 119.3 . . ?
C43 C44 C45 121.5(7) . . ?
C45 C44 H44 119.3 . . ?
C31 C26 C25 121.8(6) . . ?
C31 C26 C27 120.2(7) . . ?
C27 C26 C25 118.0(7) . . ?
C43 C48 H48 119.3 . . ?
C47 C48 C43 121.3(7) . . ?
C47 C48 H48 119.3 . . ?
O1 C25 C26 112.5(6) . . ?
O2 C25 O1 122.9(6) . . ?
O2 C25 C26 124.7(6) . . ?
C11 C10 H10 119.6 . . ?
C11 C10 C9 120.8(7) . . ?
C9 C10 H10 119.6 . . ?
N2 C36 C35 112.8(5) . . ?
N2 C36 H36A 109.0 . . ?
N2 C36 H36B 109.0 . . ?
C35 C36 H36A 109.0 . . ?
C35 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
C62 C57 C56 121.4(6) . . ?
C62 C57 C58 119.9(7) . . ?
C58 C57 C56 118.7(7) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.1(7) . . ?
C46 C45 H45 120.0 . . ?
C13 C12 C3 120.2(5) . . ?
C13 C12 C17 118.3(6) . . ?
C17 C12 C3 121.5(6) . . ?
O5 C56 C57 112.4(6) . . ?
O6 C56 O5 123.8(6) . . ?
O6 C56 C57 123.8(6) . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.2(6) . . ?
C14 C13 H13 119.4 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.8(7) . . ?
C9 C8 H8 120.1 . . ?
C50 C49 S2 121.7(6) . . ?
C50 C49 C54 119.7(6) . . ?
C54 C49 S2 118.6(5) . . ?
C45 C46 H46 120.2 . . ?
C45 C46 C47 119.6(7) . . ?
C47 C46 H46 120.2 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C41 C40 C39 120.5(7) . . ?
C10 C9 C8 119.7(7) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C48 C47 C46 119.9(7) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C26 C31 H31 119.7 . . ?
C26 C31 C30 120.5(7) . . ?
C30 C31 H31 119.7 . . ?
C57 C62 H62 119.9 . . ?
C57 C62 C61 120.1(7) . . ?
C61 C62 H62 119.9 . . ?
N1 C1 C2 111.6(5) . . ?
N1 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
C57 C58 H58 121.1 . . ?
C57 C58 C59 117.9(7) . . ?
C59 C58 H58 121.1 . . ?
C26 C27 H27 120.8 . . ?
C26 C27 C28 118.5(7) . . ?
C28 C27 H27 120.8 . . ?
C21 C20 H20 119.0 . . ?
C21 C20 C19 122.0(7) . . ?
C19 C20 H20 119.0 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0(7) . . ?
C23 C22 H22 120.0 . . ?
C37 C42 H42 119.7 . . ?
C37 C42 C41 120.6(6) . . ?
C41 C42 H42 119.7 . . ?
C20 C21 C22 118.9(7) . . ?
C20 C21 C24 121.8(8) . . ?
C22 C21 C24 119.2(8) . . ?
C18 C19 C20 118.1(7) . . ?
C18 C19 H19 120.9 . . ?
C20 C19 H19 120.9 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.8(7) . . ?
C40 C39 H39 120.1 . . ?
C18 C23 C22 119.9(6) . . ?
C18 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.3(7) . . ?
C15 C14 H14 119.9 . . ?
C51 C52 C53 119.1(7) . . ?
C51 C52 C55 121.2(8) . . ?
C53 C52 C55 119.7(8) . . ?
C49 C50 H50 120.0 . . ?
C49 C50 C51 119.9(7) . . ?
C51 C50 H50 120.0 . . ?
C52 C51 C50 120.6(7) . . ?
C52 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
C59 C60 H60 119.6 . . ?
C59 C60 C61 120.7(8) . . ?
C61 C60 H60 119.6 . . ?
C12 C17 H17 120.3 . . ?
C12 C17 C16 119.4(7) . . ?
C16 C17 H17 120.3 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.3(7) . . ?
C16 C15 H15 120.3 . . ?
C49 C54 H54 119.9 . . ?
C49 C54 C53 120.1(7) . . ?
C53 C54 H54 119.9 . . ?
C58 C59 H59 119.2 . . ?
C60 C59 C58 121.6(8) . . ?
C60 C59 H59 119.2 . . ?
C31 C30 H30 119.8 . . ?
C31 C30 C29 120.4(8) . . ?
C29 C30 H30 119.8 . . ?
C40 C41 C42 120.5(7) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C62 C61 H61 120.1 . . ?
C60 C61 C62 119.8(8) . . ?
C60 C61 H61 120.1 . . ?
C27 C28 H28 119.1 . . ?
C29 C28 C27 121.9(8) . . ?
C29 C28 H28 119.1 . . ?
C52 C53 C54 120.5(8) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
C17 C16 H16 119.3 . . ?
C15 C16 C17 121.5(7) . . ?
C15 C16 H16 119.3 . . ?
C30 C29 H29 120.8 . . ?
C28 C29 C30 118.4(8) . . ?
C28 C29 H29 120.8 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?

_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 3.200
_oxdiff_exptl_absorpt_empirical_full_min 0.417
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_Compound4db
_database_code_depnum_ccdc_archive 'CCDC 2237335'
loop_
_audit_author_name
_audit_author_address
'K C Kumara Swamy'
;University of Hyderabad
India
;
_audit_update_record             
;
2023-01-20 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;
_audit_creation_date             2022-09-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C24 H19 Cl2 N O4 S'
_chemical_formula_sum            'C24 H19 Cl2 N O4 S'
_chemical_formula_weight         488.39
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   12.9092(17)
_cell_length_b                   6.0215(7)
_cell_length_c                   29.195(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.799(5)
_cell_angle_gamma                90
_cell_volume                     2242.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9364
_cell_measurement_temperature    296.0
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      2.29
_exptl_absorpt_coefficient_mu    0.415
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.4463
_exptl_crystal_description       block
_exptl_crystal_F_000             1010.1247
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            34376
_diffrn_reflns_theta_full        27.5215
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.60
_diffrn_ambient_temperature      296.0
_diffrn_measured_fraction_theta_full 0.9955
_diffrn_measured_fraction_theta_max 0.9955
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              37
_reflns_limit_l_min              0
_reflns_number_gt                3649
_reflns_number_total             5135
_reflns_threshold_expression     I>=2u(I)
_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)'
_refine_diff_density_max         0.7330
_refine_diff_density_min         -0.5645
_refine_diff_density_rms         0.0799
_refine_ls_d_res_high            0.7691
_refine_ls_d_res_low             12.7573
_refine_ls_goodness_of_fit_ref   1.0091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    36
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5135
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0490
_refine_ls_restrained_S_all      1.0091
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0714P)²+1.0252P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1441
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10a,H10b), C11(H11a,H11b)
2.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C18(H18), C14(H14), C8(H8), C4(H4), C20(H20), C15(H15), C7(H7),
 C24(H24), C5(H5), C21(H21), C23(H23), C22(H22)
;
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_refinement_flags_posn
S1 S 0.59812(5) -0.03083(10) 0.60573(2) 0.03732(17) Uani 1.000000 .
Cl2 Cl 0.03787(6) -0.23285(16) 0.81143(3) 0.0667(3) Uani 1.000000 .
Cl1 Cl 0.76134(6) 0.76443(14) 0.50028(3) 0.0652(2) Uani 1.000000 .
O1 O 0.41840(13) 0.2128(3) 0.71675(6) 0.0423(4) Uani 1.000000 .
O4 O 0.53359(15) -0.1688(3) 0.57335(6) 0.0507(5) Uani 1.000000 .
O3 O 0.68323(14) -0.1220(3) 0.63686(7) 0.0541(5) Uani 1.000000 .
O2 O 0.42195(15) 0.3989(3) 0.61285(6) 0.0505(5) Uani 1.000000 .
N1 N 0.51952(14) 0.0799(3) 0.63887(6) 0.0334(4) Uani 1.000000 .
C1 C 0.32846(17) 0.0940(4) 0.64298(8) 0.0334(5) Uani 1.000000 .
C19 C 0.23053(17) 0.0196(4) 0.61320(8) 0.0358(5) Uani 1.000000 .
C13 C 0.64784(17) 0.1857(4) 0.57487(8) 0.0344(5) Uani 1.000000 .
C3 C 0.25832(17) 0.0334(4) 0.71832(8) 0.0348(5) Uani 1.000000 .
C2 C 0.33495(17) 0.1173(4) 0.68892(8) 0.0346(5) Uani 1.000000 .
C17 C 0.63200(18) 0.4215(4) 0.50830(8) 0.0401(6) Uani 1.000000 .
H17 H 0.59817(18) 0.4618(4) 0.47905(8) 0.0481(7) Uiso 1.000000 R
C18 C 0.59529(18) 0.2477(4) 0.53180(8) 0.0369(5) Uani 1.000000 .
H18 H 0.53519(18) 0.1718(4) 0.51880(8) 0.0443(6) Uiso 1.000000 R
C12 C 0.41696(18) 0.1634(4) 0.61734(8) 0.0367(5) Uani 1.000000 .
H12 H 0.40228(18) 0.1008(4) 0.58603(8) 0.0440(6) Uiso 1.000000 R
C16 C 0.71999(19) 0.5356(4) 0.52881(9) 0.0425(6) Uani 1.000000 .
C6 C 0.12300(18) -0.1274(5) 0.77567(8) 0.0444(6) Uani 1.000000 .
C14 C 0.73852(19) 0.2965(5) 0.59411(9) 0.0443(6) Uani 1.000000 .
H14 H 0.77531(19) 0.2506(5) 0.62241(9) 0.0532(7) Uiso 1.000000 R
C8 C 0.24187(19) 0.1486(5) 0.75790(8) 0.0429(6) Uani 1.000000 .
H8 H 0.27697(19) 0.2817(5) 0.76526(8) 0.0515(7) Uiso 1.000000 R
C4 C 0.2056(2) -0.1646(4) 0.70856(9) 0.0450(6) Uani 1.000000 .
H4 H 0.2152(2) -0.2437(4) 0.68217(9) 0.0541(7) Uiso 1.000000 R
C20 C 0.2305(2) -0.1650(5) 0.58472(9) 0.0493(7) Uani 1.000000 .
H20 H 0.2925(2) -0.2424(5) 0.58391(9) 0.0592(8) Uiso 1.000000 R
C15 C 0.7738(2) 0.4741(5) 0.57125(9) 0.0482(7) Uani 1.000000 .
H15 H 0.8333(2) 0.5517(5) 0.58433(9) 0.0578(8) Uiso 1.000000 R
C7 C 0.1744(2) 0.0687(5) 0.78645(8) 0.0479(7) Uani 1.000000 .
H7 H 0.1639(2) 0.1475(5) 0.81275(8) 0.0575(8) Uiso 1.000000 R
C9 C 0.4884(2) 0.3541(4) 0.69567(9) 0.0425(6) Uani 1.000000 .
H9 H 0.5241(2) 0.4515(4) 0.72000(9) 0.0510(7) Uiso 1.000000 R
C10 C 0.5711(2) 0.2204(5) 0.67732(9) 0.0493(7) Uani 1.000000 .
H10a H 0.6080(2) 0.1279(5) 0.70172(9) 0.0591(8) Uiso 1.000000 R
H10b H 0.6215(2) 0.3185(5) 0.66625(9) 0.0591(8) Uiso 1.000000 R
C24 C 0.1381(2) 0.1386(6) 0.61196(9) 0.0539(7) Uani 1.000000 .
H24 H 0.1371(2) 0.2670(6) 0.62961(9) 0.0647(9) Uiso 1.000000 R
C5 C 0.1389(2) -0.2479(5) 0.73726(10) 0.0495(7) Uani 1.000000 .
H5 H 0.1052(2) -0.3833(5) 0.73069(10) 0.0594(8) Uiso 1.000000 R
C11 C 0.4308(3) 0.5017(5) 0.65812(11) 0.0604(8) Uani 1.000000 .
H11a H 0.4680(3) 0.6415(5) 0.65769(11) 0.0725(10) Uiso 1.000000 R
H11b H 0.3613(3) 0.5332(5) 0.66513(11) 0.0725(10) Uiso 1.000000 R
C21 C 0.1394(3) -0.2347(6) 0.55765(11) 0.0699(10) Uani 1.000000 .
H21 H 0.1398(3) -0.3612(6) 0.53939(11) 0.0839(12) Uiso 1.000000 R
C23 C 0.0470(2) 0.0659(8) 0.58432(12) 0.0807(12) Uani 1.000000 .
H23 H -0.0151(2) 0.1442(8) 0.58420(12) 0.0968(14) Uiso 1.000000 R
C22 C 0.0480(3) -0.1177(8) 0.55760(11) 0.0821(12) Uani 1.000000 .
H22 H -0.0133(3) -0.1646(8) 0.53918(11) 0.0985(15) Uiso 1.000000 R


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 O4 1.4273(19) . ?
S1 O3 1.4244(18) . ?
S1 N1 1.6464(19) . ?
S1 C13 1.761(2) . ?
Cl2 C6 1.747(2) . ?
Cl1 C16 1.736(3) . ?
O1 C2 1.373(3) . ?
O1 C9 1.446(3) . ?
O2 C12 1.427(3) . ?
O2 C11 1.448(4) . ?
N1 C12 1.465(3) . ?
N1 C10 1.480(3) . ?
C1 C19 1.490(3) . ?
C1 C2 1.338(3) . ?
C1 C12 1.517(3) . ?
C19 C20 1.388(4) . ?
C19 C24 1.387(4) . ?
C13 C18 1.385(3) . ?
C13 C14 1.389(3) . ?
C3 C2 1.493(3) . ?
C3 C8 1.392(3) . ?
C3 C4 1.380(4) . ?
C17 C18 1.375(3) . ?
C17 C16 1.383(4) . ?
C16 C15 1.375(4) . ?
C6 C7 1.367(4) . ?
C6 C5 1.377(4) . ?
C14 C15 1.374(4) . ?
C8 C7 1.381(3) . ?
C4 C5 1.385(3) . ?
C20 C21 1.378(4) . ?
C9 C10 1.500(4) . ?
C9 C11 1.515(4) . ?
C24 C23 1.391(4) . ?
C21 C22 1.374(5) . ?
C23 C22 1.354(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 S1 O4 120.88(12) . . ?
N1 S1 O4 105.98(11) . . ?
N1 S1 O3 105.41(11) . . ?
C13 S1 O4 108.27(11) . . ?
C13 S1 O3 107.82(11) . . ?
C13 S1 N1 107.84(10) . . ?
C9 O1 C2 118.67(18) . . ?
C11 O2 C12 109.85(19) . . ?
C12 N1 S1 118.99(15) . . ?
C10 N1 S1 115.51(15) . . ?
C10 N1 C12 113.70(19) . . ?
C2 C1 C19 122.3(2) . . ?
C12 C1 C19 115.51(19) . . ?
C12 C1 C2 122.0(2) . . ?
C20 C19 C1 120.9(2) . . ?
C24 C19 C1 120.6(2) . . ?
C24 C19 C20 118.5(2) . . ?
C18 C13 S1 119.85(18) . . ?
C14 C13 S1 119.95(18) . . ?
C14 C13 C18 120.2(2) . . ?
C8 C3 C2 120.5(2) . . ?
C4 C3 C2 121.5(2) . . ?
C4 C3 C8 118.0(2) . . ?
C1 C2 O1 124.1(2) . . ?
C3 C2 O1 109.29(18) . . ?
C3 C2 C1 126.5(2) . . ?
C16 C17 C18 119.0(2) . . ?
C17 C18 C13 120.0(2) . . ?
N1 C12 O2 109.26(19) . . ?
C1 C12 O2 111.5(2) . . ?
C1 C12 N1 113.16(18) . . ?
C17 C16 Cl1 118.6(2) . . ?
C15 C16 Cl1 119.7(2) . . ?
C15 C16 C17 121.6(2) . . ?
C7 C6 Cl2 120.2(2) . . ?
C5 C6 Cl2 118.7(2) . . ?
C5 C6 C7 121.0(2) . . ?
C15 C14 C13 119.9(2) . . ?
C7 C8 C3 121.2(2) . . ?
C5 C4 C3 121.4(3) . . ?
C21 C20 C19 120.6(3) . . ?
C14 C15 C16 119.2(2) . . ?
C8 C7 C6 119.4(2) . . ?
C10 C9 O1 111.2(2) . . ?
C11 C9 O1 112.6(2) . . ?
C11 C9 C10 110.7(2) . . ?
C9 C10 N1 108.4(2) . . ?
C23 C24 C19 120.0(3) . . ?
C4 C5 C6 119.1(3) . . ?
C9 C11 O2 111.8(2) . . ?
C22 C21 C20 120.1(3) . . ?
C22 C23 C24 120.6(3) . . ?
C23 C22 C21 120.1(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
