# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_naome-6-trans_auto
_database_code_depnum_ccdc_archive 'CCDC 2521137'
loop_
_audit_author_name
_audit_author_address
'sushil kumar ranjan'
;banaras hindu university
India
;
_audit_update_record             
;
2026-01-07 deposited with the CCDC.	2026-06-19 downloaded from the CCDC.
;
_audit_creation_date             2026-01-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H25 N O5 S'
_chemical_formula_sum            'C20 H25 N O5 S'
_chemical_formula_weight         391.47
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.15840(10)
_cell_length_b                   19.4423(2)
_cell_length_c                   10.98200(10)
_cell_angle_alpha                90
_cell_angle_beta                 104.2400(10)
_cell_angle_gamma                90
_cell_volume                     1895.37(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24299
_cell_measurement_temperature    298
_cell_measurement_theta_max      67.9360
_cell_measurement_theta_min      4.1220
_shelx_estimated_absorpt_T_max   0.916
_shelx_estimated_absorpt_T_min   0.841
_exptl_absorpt_coefficient_mu    1.789
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.105a (Rigaku Oxford Diffraction, 2025)
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    1.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0128
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            36187
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.080
_diffrn_reflns_theta_min         4.549
_diffrn_ambient_temperature      298
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_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    -28.00  68.00   0.50    0.20    --   40.83 -77.00-120.00  192
  2  ω    -28.00  68.00   0.50    0.20    --   40.83 -77.00-120.00  192
  3  ω    -35.00  24.00   0.50    0.20    --   40.83 -11.00-120.00  118
  4  ω    -35.00  24.00   0.50    0.20    --   40.83 -11.00  90.00  118
  5  ω     22.00 113.00   0.50    0.20    --   40.83  21.00  90.00  182
  6  ω     13.00  43.00   0.50    0.20    --   40.83  80.00 -66.30   60
  7  ω     14.00  43.00   0.50    0.20    --   40.83  79.00 -94.63   58
  8  ω     18.00 109.00   0.50    0.20    --   40.83  65.00-120.00  182
  9  ω     18.00 109.00   0.50    0.20    --   40.83  65.00 120.00  182
 10  ω     15.00 110.00   0.50    0.20    --   40.83  75.00 177.41  190
 11  ω     14.00 110.00   0.50    0.20    --   40.83  77.00  60.00  192
 12  ω     14.00 110.00   0.50    0.20    --   40.83  77.00  30.00  192
 13  ω     12.00  43.00   0.50    0.20    --   40.83  83.00 -20.22   62
 14  ω     11.00  43.00   0.50    0.20    --   40.83  86.00 -51.65   64
 15  ω      8.00  35.00   0.50    0.20    --   40.83  94.00-117.82   54
 16  ω     11.00  43.00   0.50    0.20    --   40.83  85.00 118.22   64
 17  ω     27.00 105.00   0.50    0.20    --   96.04 -77.00 -30.00  156
 18  ω     28.00  83.00   0.50    0.20    --   96.04 -68.00-150.00  110
 19  ω     27.00 105.00   0.50    0.20    --   96.04 -77.00-180.00  156
 20  ω     29.00  57.00   0.50    0.20    --   96.04 -50.00 -30.00   56
 21  ω     28.00  83.00   0.50    0.20    --   96.04 -68.00  30.00  110
 22  ω     28.00  68.00   0.50    0.20    --   96.04 -59.00  60.00   80
 23  ω     28.00  83.00   0.50    0.20    --   96.04 -68.00 150.00  110
 24  ω     29.00  57.00   0.50    0.20    --   96.04 -50.00  60.00   56
 25  ω     29.00  57.00   0.50    0.20    --   96.04 -50.00  30.00   56
 26  ω     29.00  57.00   0.50    0.20    --   96.04 -50.00-150.00   56
 27  ω     29.00  57.00   0.50    0.20    --   96.04 -50.00-180.00   56
 28  ω     44.00 127.00   0.50    0.20    --   96.04-145.00-180.00  166
 29  ω     32.00 110.00   0.50    0.20    --   96.04-117.00-180.00  156
 30  ω     44.00 127.00   0.50    0.20    --   96.04-145.00-150.00  166
 31  ω     32.00 110.00   0.50    0.20    --   96.04-117.00-120.00  156
 32  ω     32.00 110.00   0.50    0.20    --   96.04-117.00 -30.00  156
 33  ω     44.00 127.00   0.50    0.20    --   96.04-145.00  90.00  166
 34  ω     32.00 110.00   0.50    0.20    --   96.04-117.00   0.00  156
 35  ω     27.00 125.00   0.50    0.20    --   96.04 -83.00  -2.00  196
 36  ω     27.00 125.00   0.50    0.20    --   96.04 -83.00  -2.00  196
 37  ω    -22.00  70.00   0.50    0.20    --   40.83 -83.00  -2.00  184
 38  ω     41.00 100.00   0.50    0.20    --   40.83-138.00-150.00  118
 39  ω     18.00  78.00   0.50    0.20    --   40.83-104.00 -90.00  120
 40  ω    -22.00  70.00   0.50    0.20    --   40.83 -83.00  -2.00  184
 41  ω    -24.00  35.00   0.50    0.20    --  -40.83  11.00 -60.00  118
 42  ω    -28.00  31.00   0.50    0.20    --  -40.83  21.00-120.00  118
 43  ω    -24.00  35.00   0.50    0.20    --  -40.83  11.00  60.00  118
 44  ω    -68.00  28.00   0.50    0.20    --  -40.83  77.00  60.00  192
 45  ω    -68.00  28.00   0.50    0.20    --  -40.83  77.00  60.00  192
 46  ω   -111.00 -13.00   0.50    0.20    --  -82.50  83.00 118.00  196
 47  ω    -70.00  29.00   0.50    0.20    --  -40.83  83.00 118.00  198
 48  ω   -108.00 -17.00   0.50    0.20    --  -40.83 -65.00-180.00  182
 49  ω   -108.00 -21.00   0.50    0.20    --  -40.83 -54.00-150.00  174
 50  ω   -108.00 -17.00   0.50    0.20    --  -40.83 -65.00-180.00  182
 51  ω   -107.00 -24.00   0.50    0.20    --  -40.83 -43.00-120.00  166
 52  ω   -108.00 -17.00   0.50    0.20    --  -40.83 -65.00 -60.00  182
 53  ω   -108.00 -17.00   0.50    0.20    --  -40.83 -65.00   0.00  182
 54  ω   -108.00 -17.00   0.50    0.20    --  -40.83 -65.00 120.00  182
 55  ω   -150.00 -58.00   0.50    0.20    --  -82.50 -68.00  30.00  184
 56  ω   -152.00 -78.00   0.50    0.20    --  -82.50 -83.00  -2.00  148
 57  ω   -151.00 -61.00   0.50    0.20    --  -82.50 -59.00 -30.00  180
 58  ω   -151.00 -61.00   0.50    0.20    --  -82.50 -59.00 -30.00  180
 59  ω    -47.00 -15.00   0.50    0.20    --  -82.50  42.00 -30.00   64
 60  ω    -47.00 -15.00   0.50    0.20    --  -82.50  42.00 -90.00   64
 61  ω    -47.00 -15.00   0.50    0.20    --  -82.50  42.00   0.00   64
 62  ω    -47.00 -15.00   0.50    0.20    --  -82.50  42.00 120.00   64
 63  ω     72.00 164.00   0.50    0.20    --   96.04  68.00 150.00  184
 64  ω     82.00 164.00   0.50    0.20    --   96.04  33.00 120.00  164
 65  ω     81.00 166.00   0.50    0.20    --   96.04  25.00  90.00  170
 66  ω     81.00 166.00   0.50    0.20    --   96.04  25.00 -90.00  170
 67  ω     79.00 162.00   0.50    0.20    --   96.04  42.00-150.00  166
 68  ω     81.00 164.00   0.50    0.20    --   96.04 145.00  30.00  166
 69  ω     81.00 164.00   0.50    0.20    --   96.04 145.00 -60.00  166
 70  ω     81.00 164.00   0.50    0.20    --   96.04 145.00 -60.00  166
 71  ω    105.00 170.00   0.50    0.20    --   96.04  96.00-180.00  130
 72  ω     81.00 164.00   0.50    0.20    --   96.04 145.00  30.00  166
 73  ω     81.00 164.00   0.50    0.20    --   96.04 145.00  60.00  166
 74  ω     99.00 160.00   0.50    0.20    --   96.04 117.00  30.00  122
 75  ω    100.00 166.00   0.50    0.20    --   96.04  83.00 118.00  132
 76  ω     99.00 160.00   0.50    0.20    --   96.04 117.00 150.00  122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0187012000
_diffrn_orient_matrix_UB_12      -0.0358827000
_diffrn_orient_matrix_UB_13      -0.1280385000
_diffrn_orient_matrix_UB_21      -0.0864940000
_diffrn_orient_matrix_UB_22      -0.0591013000
_diffrn_orient_matrix_UB_23      0.0442472000
_diffrn_orient_matrix_UB_31      -0.1492644000
_diffrn_orient_matrix_UB_32      0.0386983000
_diffrn_orient_matrix_UB_33      -0.0510151000
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3168
_reflns_number_total             3438
_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 1.171.44.105a (Rigaku OD, 2025)'
_computing_data_collection       'CrysAlisPro 1.171.44.105a (Rigaku OD, 2025)'
_computing_data_reduction        'CrysAlisPro 1.171.44.105a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3438
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      1.034
_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)+(0.0584P)²+0.4949P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1035
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C008(H008), C009(H009), C00A(H00A), C00C(H00C), C00F(H00F)
2.b Secondary CH2 refined with riding coordinates:
 C00D(H00B,H00D), C00H(H00E,H00G), C00M(H00H,H00M), C00O(H00O,H00P), C00P(H00Q,
 H00R), C00R(H00V,H00W)
2.c Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00N(H00N)
2.d Idealised Me refined as rotating group:
 C00Q(H00S,H00T,H00U)
;
_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
S001 S 0.87332(5) 0.58821(2) 0.22811(4) 0.04839(15) Uani 1 1 d . . . . .
N002 N 0.65546(13) 0.40623(6) 0.15483(10) 0.0343(3) Uani 1 1 d . . . . .
O003 O 0.37722(13) 0.53533(6) 0.38341(12) 0.0578(3) Uani 1 1 d . . . . .
O004 O 0.69148(15) 0.26427(6) 0.15816(12) 0.0593(3) Uani 1 1 d . . . . .
O005 O 0.76802(18) 0.62695(7) 0.13467(12) 0.0746(4) Uani 1 1 d . . . . .
O006 O 1.01564(15) 0.56955(8) 0.20522(13) 0.0727(4) Uani 1 1 d . . . . .
O007 O 0.54633(18) 0.25680(7) -0.03688(13) 0.0760(4) Uani 1 1 d . . . . .
C008 C 0.54707(15) 0.46254(7) 0.30845(13) 0.0350(3) Uani 1 1 d . . . . .
H008 H 0.609001 0.432633 0.372672 0.042 Uiso 1 1 calc R U . . .
C009 C 0.73847(16) 0.46883(7) 0.13594(13) 0.0388(3) Uani 1 1 d . . . . .
H009 H 0.673536 0.496845 0.070193 0.047 Uiso 1 1 calc R U . . .
C00A C 0.77939(16) 0.51053(7) 0.25700(13) 0.0365(3) Uani 1 1 d . . . . .
H00A H 0.848471 0.483546 0.321800 0.044 Uiso 1 1 calc R U . . .
C00B C 0.91033(17) 0.63511(7) 0.37044(14) 0.0418(3) Uani 1 1 d . . . . .
C00C C 0.51201(15) 0.42252(7) 0.18444(13) 0.0349(3) Uani 1 1 d . . . . .
H00C H 0.454126 0.452492 0.118171 0.042 Uiso 1 1 calc R U . . .
C00D C 0.63860(17) 0.52757(7) 0.30233(15) 0.0410(3) Uani 1 1 d . . . . .
H00B H 0.667857 0.548497 0.384939 0.049 Uiso 1 1 calc R U . . .
H00D H 0.577145 0.560338 0.245363 0.049 Uiso 1 1 calc R U . . .
C00E C 0.40372(17) 0.47850(8) 0.34960(14) 0.0429(3) Uani 1 1 d . . . . .
C00F C 0.64357(19) 0.36646(8) 0.03842(14) 0.0448(4) Uani 1 1 d . . . . .
H00F H 0.560704 0.385277 -0.027229 0.054 Uiso 1 1 calc R U . . .
C00G C 0.61954(18) 0.29022(9) 0.04852(15) 0.0471(4) Uani 1 1 d . . . . .
C00H C 0.41744(17) 0.35914(8) 0.19293(15) 0.0461(4) Uani 1 1 d . . . . .
H00E H 0.395783 0.334639 0.113561 0.055 Uiso 1 1 calc R U . . .
H00G H 0.473220 0.328550 0.257629 0.055 Uiso 1 1 calc R U . . .
C00I C 1.04110(18) 0.62112(8) 0.46180(16) 0.0486(4) Uani 1 1 d . . . . .
H00I H 1.105812 0.586341 0.449682 0.058 Uiso 1 1 calc R U . . .
C00J C 0.9772(2) 0.71087(9) 0.58789(17) 0.0558(4) Uani 1 1 d . . . . .
H00J H 1.000095 0.736872 0.661210 0.067 Uiso 1 1 calc R U . . .
C00K C 0.81330(19) 0.68660(8) 0.38751(18) 0.0539(4) Uani 1 1 d . . . . .
H00K H 0.726162 0.695849 0.325569 0.065 Uiso 1 1 calc R U . . .
C00L C 1.07397(19) 0.65950(9) 0.57103(17) 0.0543(4) Uani 1 1 d . . . . .
H00L H 1.161271 0.650669 0.633072 0.065 Uiso 1 1 calc R U . . .
C00M C 0.27074(19) 0.38016(10) 0.22387(19) 0.0604(5) Uani 1 1 d . . . . .
H00H H 0.211135 0.339446 0.228493 0.073 Uiso 1 1 calc R U . . .
H00M H 0.213516 0.409282 0.157319 0.073 Uiso 1 1 calc R U . . .
C00N C 0.8471(2) 0.72407(9) 0.4973(2) 0.0615(5) Uani 1 1 d . . . . .
H00N H 0.781807 0.758384 0.510233 0.074 Uiso 1 1 calc R U . . .
C00O C 0.3000(2) 0.41866(10) 0.34809(19) 0.0592(5) Uani 1 1 d . . . . .
H00O H 0.205125 0.435077 0.361520 0.071 Uiso 1 1 calc R U . . .
H00P H 0.344291 0.387514 0.416143 0.071 Uiso 1 1 calc R U . . .
C00P C 0.8658(2) 0.43967(10) 0.08579(19) 0.0623(5) Uani 1 1 d . . . . .
H00Q H 0.904743 0.473931 0.037812 0.075 Uiso 1 1 calc R U . . .
H00R H 0.947372 0.423334 0.153681 0.075 Uiso 1 1 calc R U . . .
C00Q C 0.6686(3) 0.19185(10) 0.1759(3) 0.0811(7) Uani 1 1 d . . . . .
H00S H 0.647955 0.168883 0.096061 0.122 Uiso 1 1 calc R U . . .
H00T H 0.584980 0.185844 0.213083 0.122 Uiso 1 1 calc R U . . .
H00U H 0.757725 0.172668 0.230201 0.122 Uiso 1 1 calc R U . . .
C00R C 0.7928(3) 0.38094(12) 0.0028(2) 0.0798(7) Uani 1 1 d . . . . .
H00V H 0.857094 0.340592 0.017479 0.096 Uiso 1 1 calc R U . . .
H00W H 0.774346 0.393617 -0.085060 0.096 Uiso 1 1 calc R U . . .


_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
S001 O005 1.4365(14) . ?
S001 O006 1.4335(14) . ?
S001 C00A 1.8045(14) . ?
S001 C00B 1.7689(16) . ?
N002 C009 1.4765(17) . ?
N002 C00C 1.4637(17) . ?
N002 C00F 1.4749(18) . ?
O003 C00E 1.2092(19) . ?
O004 C00G 1.322(2) . ?
O004 C00Q 1.444(2) . ?
O007 C00G 1.201(2) . ?
C008 H008 0.9800 . ?
C008 C00C 1.5323(19) . ?
C008 C00D 1.5275(19) . ?
C008 C00E 1.5218(19) . ?
C009 H009 0.9800 . ?
C009 C00A 1.523(2) . ?
C009 C00P 1.517(2) . ?
C00A H00A 0.9800 . ?
C00A C00D 1.528(2) . ?
C00B C00I 1.387(2) . ?
C00B C00K 1.382(2) . ?
C00C H00C 0.9800 . ?
C00C C00H 1.522(2) . ?
C00D H00B 0.9700 . ?
C00D H00D 0.9700 . ?
C00E C00O 1.500(2) . ?
C00F H00F 0.9800 . ?
C00F C00G 1.507(2) . ?
C00F C00R 1.537(2) . ?
C00H H00E 0.9700 . ?
C00H H00G 0.9700 . ?
C00H C00M 1.521(2) . ?
C00I H00I 0.9300 . ?
C00I C00L 1.382(2) . ?
C00J H00J 0.9300 . ?
C00J C00L 1.377(3) . ?
C00J C00N 1.376(3) . ?
C00K H00K 0.9300 . ?
C00K C00N 1.377(3) . ?
C00L H00L 0.9300 . ?
C00M H00H 0.9700 . ?
C00M H00M 0.9700 . ?
C00M C00O 1.521(2) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9700 . ?
C00O H00P 0.9700 . ?
C00P H00Q 0.9700 . ?
C00P H00R 0.9700 . ?
C00P C00R 1.510(3) . ?
C00Q H00S 0.9600 . ?
C00Q H00T 0.9600 . ?
C00Q H00U 0.9600 . ?
C00R H00V 0.9700 . ?
C00R H00W 0.9700 . ?

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
O005 S001 C00A 107.40(7) . . ?
O005 S001 C00B 108.06(8) . . ?
O006 S001 O005 119.14(10) . . ?
O006 S001 C00A 108.20(8) . . ?
O006 S001 C00B 107.49(8) . . ?
C00B S001 C00A 105.79(7) . . ?
C00C N002 C009 111.97(11) . . ?
C00C N002 C00F 115.28(11) . . ?
C00F N002 C009 103.95(10) . . ?
C00G O004 C00Q 116.01(16) . . ?
C00C C008 H008 107.2 . . ?
C00D C008 H008 107.2 . . ?
C00D C008 C00C 112.24(11) . . ?
C00E C008 H008 107.2 . . ?
C00E C008 C00C 111.09(11) . . ?
C00E C008 C00D 111.54(12) . . ?
N002 C009 H009 108.8 . . ?
N002 C009 C00A 109.92(11) . . ?
N002 C009 C00P 102.20(12) . . ?
C00A C009 H009 108.8 . . ?
C00P C009 H009 108.8 . . ?
C00P C009 C00A 118.02(13) . . ?
S001 C00A H00A 109.0 . . ?
C009 C00A S001 108.52(9) . . ?
C009 C00A H00A 109.0 . . ?
C009 C00A C00D 110.70(12) . . ?
C00D C00A S001 110.66(10) . . ?
C00D C00A H00A 109.0 . . ?
C00I C00B S001 118.80(12) . . ?
C00K C00B S001 120.23(12) . . ?
C00K C00B C00I 120.91(15) . . ?
N002 C00C C008 107.70(11) . . ?
N002 C00C H00C 108.4 . . ?
N002 C00C C00H 113.19(11) . . ?
C008 C00C H00C 108.4 . . ?
C00H C00C C008 110.77(11) . . ?
C00H C00C H00C 108.4 . . ?
C008 C00D C00A 110.55(12) . . ?
C008 C00D H00B 109.5 . . ?
C008 C00D H00D 109.5 . . ?
C00A C00D H00B 109.5 . . ?
C00A C00D H00D 109.5 . . ?
H00B C00D H00D 108.1 . . ?
O003 C00E C008 122.04(14) . . ?
O003 C00E C00O 122.53(14) . . ?
C00O C00E C008 115.42(13) . . ?
N002 C00F H00F 108.7 . . ?
N002 C00F C00G 115.65(12) . . ?
N002 C00F C00R 104.10(13) . . ?
C00G C00F H00F 108.7 . . ?
C00G C00F C00R 110.73(14) . . ?
C00R C00F H00F 108.7 . . ?
O004 C00G C00F 113.16(13) . . ?
O007 C00G O004 124.20(16) . . ?
O007 C00G C00F 122.58(16) . . ?
C00C C00H H00E 109.6 . . ?
C00C C00H H00G 109.6 . . ?
H00E C00H H00G 108.2 . . ?
C00M C00H C00C 110.08(13) . . ?
C00M C00H H00E 109.6 . . ?
C00M C00H H00G 109.6 . . ?
C00B C00I H00I 120.4 . . ?
C00L C00I C00B 119.15(15) . . ?
C00L C00I H00I 120.4 . . ?
C00L C00J H00J 119.7 . . ?
C00N C00J H00J 119.7 . . ?
C00N C00J C00L 120.63(17) . . ?
C00B C00K H00K 120.4 . . ?
C00N C00K C00B 119.24(16) . . ?
C00N C00K H00K 120.4 . . ?
C00I C00L H00L 120.1 . . ?
C00J C00L C00I 119.89(16) . . ?
C00J C00L H00L 120.1 . . ?
C00H C00M H00H 109.4 . . ?
C00H C00M H00M 109.4 . . ?
C00H C00M C00O 111.26(14) . . ?
H00H C00M H00M 108.0 . . ?
C00O C00M H00H 109.4 . . ?
C00O C00M H00M 109.4 . . ?
C00J C00N C00K 120.18(16) . . ?
C00J C00N H00N 119.9 . . ?
C00K C00N H00N 119.9 . . ?
C00E C00O C00M 111.28(14) . . ?
C00E C00O H00O 109.4 . . ?
C00E C00O H00P 109.4 . . ?
C00M C00O H00O 109.4 . . ?
C00M C00O H00P 109.4 . . ?
H00O C00O H00P 108.0 . . ?
C009 C00P H00Q 111.0 . . ?
C009 C00P H00R 111.0 . . ?
H00Q C00P H00R 109.0 . . ?
C00R C00P C009 103.65(14) . . ?
C00R C00P H00Q 111.0 . . ?
C00R C00P H00R 111.0 . . ?
O004 C00Q H00S 109.5 . . ?
O004 C00Q H00T 109.5 . . ?
O004 C00Q H00U 109.5 . . ?
H00S C00Q H00T 109.5 . . ?
H00S C00Q H00U 109.5 . . ?
H00T C00Q H00U 109.5 . . ?
C00F C00R H00V 110.6 . . ?
C00F C00R H00W 110.6 . . ?
C00P C00R C00F 105.92(14) . . ?
C00P C00R H00V 110.6 . . ?
C00P C00R H00W 110.6 . . ?
H00V C00R H00W 108.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S001 C00A C00D C008 171.79(10) . . . . ?
S001 C00B C00I C00L 177.30(13) . . . . ?
S001 C00B C00K C00N -177.73(14) . . . . ?
N002 C009 C00A S001 -177.57(9) . . . . ?
N002 C009 C00A C00D -55.96(15) . . . . ?
N002 C009 C00P C00R 37.34(19) . . . . ?
N002 C00C C00H C00M 179.99(13) . . . . ?
N002 C00F C00G O004 -35.63(19) . . . . ?
N002 C00F C00G O007 146.79(16) . . . . ?
N002 C00F C00R C00P -11.7(2) . . . . ?
O003 C00E C00O C00M 132.00(18) . . . . ?
O005 S001 C00A C009 62.54(12) . . . . ?
O005 S001 C00A C00D -59.11(12) . . . . ?
O005 S001 C00B C00I -159.19(13) . . . . ?
O005 S001 C00B C00K 18.21(15) . . . . ?
O006 S001 C00A C009 -67.28(12) . . . . ?
O006 S001 C00A C00D 171.07(10) . . . . ?
O006 S001 C00B C00I -29.40(15) . . . . ?
O006 S001 C00B C00K 147.99(14) . . . . ?
C008 C00C C00H C00M 58.92(17) . . . . ?
C008 C00E C00O C00M -49.4(2) . . . . ?
C009 N002 C00C C008 -62.35(14) . . . . ?
C009 N002 C00C C00H 174.85(12) . . . . ?
C009 N002 C00F C00G 157.22(13) . . . . ?
C009 N002 C00F C00R 35.52(17) . . . . ?
C009 C00A C00D C008 51.43(16) . . . . ?
C009 C00P C00R C00F -15.7(2) . . . . ?
C00A S001 C00B C00I 86.03(13) . . . . ?
C00A S001 C00B C00K -96.58(14) . . . . ?
C00A C009 C00P C00R 158.00(16) . . . . ?
C00B S001 C00A C009 177.77(10) . . . . ?
C00B S001 C00A C00D 56.12(12) . . . . ?
C00B C00I C00L C00J 0.0(3) . . . . ?
C00B C00K C00N C00J 0.9(3) . . . . ?
C00C N002 C009 C00A 63.06(15) . . . . ?
C00C N002 C009 C00P -170.81(12) . . . . ?
C00C N002 C00F C00G -79.85(17) . . . . ?
C00C N002 C00F C00R 158.45(15) . . . . ?
C00C C008 C00D C00A -52.87(16) . . . . ?
C00C C008 C00E O003 -132.27(15) . . . . ?
C00C C008 C00E C00O 49.09(18) . . . . ?
C00C C00H C00M C00O -59.4(2) . . . . ?
C00D C008 C00C N002 57.18(15) . . . . ?
C00D C008 C00C C00H -178.56(12) . . . . ?
C00D C008 C00E O003 -6.2(2) . . . . ?
C00D C008 C00E C00O 175.13(14) . . . . ?
C00E C008 C00C N002 -177.17(11) . . . . ?
C00E C008 C00C C00H -52.90(16) . . . . ?
C00E C008 C00D C00A -178.28(11) . . . . ?
C00F N002 C009 C00A -171.86(12) . . . . ?
C00F N002 C009 C00P -45.73(15) . . . . ?
C00F N002 C00C C008 179.09(11) . . . . ?
C00F N002 C00C C00H 56.30(16) . . . . ?
C00G C00F C00R C00P -136.59(18) . . . . ?
C00H C00M C00O C00E 53.8(2) . . . . ?
C00I C00B C00K C00N -0.4(2) . . . . ?
C00K C00B C00I C00L -0.1(2) . . . . ?
C00L C00J C00N C00K -1.0(3) . . . . ?
C00N C00J C00L C00I 0.5(3) . . . . ?
C00P C009 C00A S001 65.84(16) . . . . ?
C00P C009 C00A C00D -172.54(13) . . . . ?
C00Q O004 C00G O007 -4.7(3) . . . . ?
C00Q O004 C00G C00F 177.72(16) . . . . ?
C00R C00F C00G O004 82.45(17) . . . . ?
C00R C00F C00G O007 -95.1(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 1.370
_oxdiff_exptl_absorpt_empirical_full_min 0.781
####################################################################### 
# 
# 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_tfa-cy_auto
_database_code_depnum_ccdc_archive 'CCDC 2433359'
loop_
_audit_author_name
_audit_author_address
'sushil kumar ranjan'
;banaras hindu university
India
;
_audit_update_record             
;
2025-03-23 deposited with the CCDC.	2026-06-19 downloaded from the CCDC.
;
_audit_creation_date             2025-03-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            'tfa cy'
_chemical_name_systematic        
(5aR,9aR)-4-(phenylsulfonyl)decahydro-1,4-methanopyrrolo[1,2-a]quinoline-6,11(1H)-dione
_chemical_formula_moiety         'C19 H21 N O4 S'
_chemical_formula_sum            'C19 H21 N O4 S'
_chemical_formula_weight         359.43
_chemical_absolute_configuration unk
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.02730(10)
_cell_length_b                   7.68450(10)
_cell_length_c                   13.7609(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.6620(10)
_cell_angle_gamma                90
_cell_volume                     834.197(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6674
_cell_measurement_temperature    293
_cell_measurement_theta_max      67.9820
_cell_measurement_theta_min      3.2760
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.937
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
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    1.431
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.028
_exptl_crystal_size_mid          0.026
_exptl_crystal_size_min          0.024
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8752
_diffrn_reflns_point_group_measured_fraction_full 0.921
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.114
_diffrn_reflns_theta_min         3.268
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     14.00 110.00   0.50    0.20    --   40.83  77.00-150.00  192
  2  ω     14.00 110.00   0.50    0.20    --   40.83  77.00 -90.00  192
  3  ω     14.00 110.00   0.50    0.20    --   40.83  77.00   0.00  192
  4  ω     14.00 110.00   0.50    0.20    --   40.83  77.00  60.00  192
  5  ω     21.00 108.00   0.50    0.20    --   40.83  54.00   0.00  174
  6  ω     21.00 108.00   0.50    0.20    --   40.83  54.00 150.00  174
  7  ω     74.00 111.00   0.50    0.24    --   96.04  59.00 150.00   74
  8  ω     81.00 166.00   0.50    0.24    --   96.04  25.00 120.00  170
  9  ω     77.00 163.00   0.50    0.24    --   96.04  50.00  30.00  172
 10  ω     79.00 162.00   0.50    0.24    --   96.04  42.00 -60.00  166
 11  ω    100.00 165.00   0.50    0.24    --   96.04  82.00 -24.00  130
 12  ω     99.00 160.00   0.50    0.24    --   96.04 117.00 -60.00  122
 13  ω    105.00 170.00   0.50    0.24    --   96.04  96.00-120.00  130
 14  ω     99.00 160.00   0.50    0.24    --   96.04 117.00  30.00  122
 15  ω     81.00 164.00   0.50    0.24    --   96.04 145.00 150.00  166
 16  ω     99.00 160.00   0.50    0.24    --   96.04 117.00 150.00  122
 17  ω     27.00 105.00   0.50    0.24    --   96.04 -77.00 -90.00  156
 18  ω     28.00  68.00   0.50    0.24    --   96.04 -59.00-120.00   80
 19  ω     28.00  68.00   0.50    0.24    --   96.04 -59.00-150.00   80
 20  ω     28.00  68.00   0.50    0.24    --   96.04 -59.00 -90.00   80
 21  ω     28.00  68.00   0.50    0.24    --   96.04 -59.00 -60.00   80
 22  ω     28.00  68.00   0.50    0.24    --   96.04 -59.00  30.00   80
 23  ω     29.00  57.00   0.50    0.24    --   96.04 -50.00  60.00   56
 24  ω     28.00  68.00   0.50    0.24    --   96.04 -59.00 120.00   80
 25  ω     29.00  57.00   0.50    0.24    --   96.04 -50.00 150.00   56
 26  ω     28.00  83.00   0.50    0.24    --   96.04 -68.00 120.00  110
 27  ω     29.00  57.00   0.50    0.24    --   96.04 -50.00 -30.00   56
 28  ω    -27.00  37.00   0.50    0.20    --   40.83 -32.00 -60.00  128
 29  ω    -22.00  69.00   0.50    0.20    --   40.83 -82.00-145.00  182
 30  ω     27.00 125.00   0.50    0.24    --   96.04 -82.00-145.00  196
 31  ω     32.00 110.00   0.50    0.24    --   96.04-117.00  90.00  156
 32  ω     41.00 100.00   0.50    0.20    --   40.83-138.00 150.00  118
 33  ω     18.00  78.00   0.50    0.20    --   40.83-104.00 150.00  120
 34  ω    -24.00  35.00   0.50    0.20    --  -40.83  11.00 -90.00  118
 35  ω    -28.00  31.00   0.50    0.20    --  -40.83  21.00-180.00  118
 36  ω    -24.00  35.00   0.50    0.20    --  -40.83  11.00  90.00  118
 37  ω    -24.00  35.00   0.50    0.20    --  -40.83  11.00 120.00  118
 38  ω    -47.00 -15.00   0.50    0.24    --  -82.50  42.00   0.00   64
 39  ω    -69.00  28.00   0.50    0.20    --  -40.83  82.00 -24.00  194
 40  ω    -57.00 -16.00   0.50    0.24    --  -82.50  50.00-150.00   82
 41  ω   -111.00 -13.00   0.50    0.24    --  -82.50  82.00 -24.00  196
 42  ω   -108.00 -21.00   0.50    0.20    --  -40.83 -54.00 120.00  174
 43  ω   -109.00 -14.00   0.50    0.20    --  -40.83 -77.00  60.00  190
 44  ω   -146.00 -78.00   0.50    0.24    --  -82.50-117.00 -60.00  136
 45  ω   -152.00 -78.00   0.50    0.24    --  -82.50 -82.00-145.00  148
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0718226000
_diffrn_orient_matrix_UB_12      -0.0156672000
_diffrn_orient_matrix_UB_13      -0.1114730000
_diffrn_orient_matrix_UB_21      -0.0945382000
_diffrn_orient_matrix_UB_22      0.1738223000
_diffrn_orient_matrix_UB_23      0.0031086000
_diffrn_orient_matrix_UB_31      0.1551023000
_diffrn_orient_matrix_UB_32      0.0986538000
_diffrn_orient_matrix_UB_33      -0.0231627000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.705
_reflns_Friedel_fraction_full    0.831
_reflns_Friedel_fraction_max     0.825
_reflns_number_gt                2676
_reflns_number_total             2799
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.126
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 
;
 Flack x determined using 1042 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2799
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0335
_refine_ls_restrained_S_all      1.025
_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)+(0.0577P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0867
_refine_special_details          ?
_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:
 C5(H5), C13(H13), C10(H10), C6(H6)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C4(H4A,H4B), C3(H3A,H3B), C2(H2A,H2B), C12(H12A,H12B), C11(H11A,
 H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C17(H17), C18(H18), C15(H15), C16(H16)
;
_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 0.23434(8) 0.61896(10) 0.85257(5) 0.0390(2) Uani 1 1 d . . . . .
O2 O 0.5592(3) 0.4037(3) 0.79658(18) 0.0558(6) Uani 1 1 d . . . . .
O4 O 0.0884(3) 0.7293(3) 0.82588(17) 0.0514(6) Uani 1 1 d . . . . .
O3 O 0.3641(3) 0.6659(3) 0.93486(16) 0.0586(7) Uani 1 1 d . . . . .
O1 O 0.1828(3) 0.2448(3) 0.48381(18) 0.0573(6) Uani 1 1 d . . . . .
N1 N 0.4757(3) 0.7602(3) 0.63492(16) 0.0357(5) Uani 1 1 d . . . . .
C9 C 0.5103(3) 0.5386(4) 0.7577(2) 0.0389(7) Uani 1 1 d . . . . .
C7 C 0.2161(3) 0.5126(4) 0.6585(2) 0.0365(6) Uani 1 1 d . . . . .
H7A H 0.112437 0.576988 0.635456 0.044 Uiso 1 1 calc R U . . .
H7B H 0.186072 0.400089 0.682283 0.044 Uiso 1 1 calc R U . . .
C5 C 0.3956(3) 0.6595(4) 0.5472(2) 0.0353(6) Uani 1 1 d . . . . .
H5 H 0.485502 0.629087 0.510804 0.042 Uiso 1 1 calc R U . . .
C8 C 0.3289(3) 0.6132(4) 0.74334(18) 0.0336(5) Uani 1 1 d . . . . .
C13 C 0.3634(4) 0.8010(4) 0.7064(2) 0.0391(6) Uani 1 1 d . . . . .
H13 H 0.259935 0.863384 0.676689 0.047 Uiso 1 1 calc R U . . .
C1 C 0.1968(4) 0.4025(5) 0.4857(2) 0.0427(7) Uani 1 1 d . . . . .
C4 C 0.2702(4) 0.7737(4) 0.4798(2) 0.0431(7) Uani 1 1 d . . . . .
H4A H 0.326477 0.878939 0.464061 0.052 Uiso 1 1 calc R U . . .
H4B H 0.178901 0.806846 0.513323 0.052 Uiso 1 1 calc R U . . .
C10 C 0.6073(3) 0.6712(4) 0.7072(2) 0.0404(7) Uani 1 1 d . . . . .
H10 H 0.702357 0.623799 0.680024 0.049 Uiso 1 1 calc R U . . .
C19 C -0.0098(3) 0.3760(4) 0.8552(2) 0.0396(6) Uani 1 1 d . . . . .
H19 H -0.084766 0.460356 0.824740 0.048 Uiso 1 1 calc R U . . .
C6 C 0.3142(3) 0.4874(4) 0.5725(2) 0.0359(6) Uani 1 1 d . . . . .
H6 H 0.406566 0.405344 0.595258 0.043 Uiso 1 1 calc R U . . .
C17 C 0.0404(4) 0.0929(5) 0.9245(2) 0.0492(8) Uani 1 1 d . . . . .
H17 H -0.000425 -0.014771 0.940236 0.059 Uiso 1 1 calc R U . . .
C14 C 0.1627(3) 0.4089(4) 0.87535(18) 0.0360(6) Uani 1 1 d . . . . .
C3 C 0.1980(4) 0.6772(5) 0.3850(2) 0.0516(8) Uani 1 1 d . . . . .
H3A H 0.289585 0.642056 0.352085 0.062 Uiso 1 1 calc R U . . .
H3B H 0.123369 0.753891 0.340805 0.062 Uiso 1 1 calc R U . . .
C2 C 0.0999(4) 0.5172(5) 0.4072(2) 0.0514(8) Uani 1 1 d . . . . .
H2A H -0.003530 0.554715 0.427928 0.062 Uiso 1 1 calc R U . . .
H2B H 0.067992 0.450052 0.346995 0.062 Uiso 1 1 calc R U . . .
C18 C -0.0700(4) 0.2175(4) 0.8806(2) 0.0459(7) Uani 1 1 d . . . . .
H18 H -0.185875 0.195316 0.867781 0.055 Uiso 1 1 calc R U . . .
C15 C 0.2759(4) 0.2848(5) 0.9222(2) 0.0462(7) Uani 1 1 d . . . . .
H15 H 0.391488 0.308322 0.937156 0.055 Uiso 1 1 calc R U . . .
C16 C 0.2140(4) 0.1266(6) 0.9459(2) 0.0531(8) Uani 1 1 d . . . . .
H16 H 0.288302 0.041707 0.976427 0.064 Uiso 1 1 calc R U . . .
C12 C 0.4835(4) 0.9090(4) 0.7820(2) 0.0516(8) Uani 1 1 d . . . . .
H12A H 0.449186 0.907540 0.845993 0.062 Uiso 1 1 calc R U . . .
H12B H 0.488832 1.028596 0.760189 0.062 Uiso 1 1 calc R U . . .
C11 C 0.6549(4) 0.8151(5) 0.7859(2) 0.0516(9) Uani 1 1 d . . . . .
H11A H 0.739907 0.893108 0.768704 0.062 Uiso 1 1 calc R U . . .
H11B H 0.696245 0.765933 0.850847 0.062 Uiso 1 1 calc R U . . .


_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 1.437(2) . ?
S1 O3 1.436(2) . ?
S1 C8 1.806(2) . ?
S1 C14 1.761(3) . ?
O2 C9 1.199(4) . ?
O1 C1 1.217(4) . ?
N1 C5 1.477(3) . ?
N1 C13 1.486(3) . ?
N1 C10 1.479(3) . ?
C9 C8 1.543(4) . ?
C9 C10 1.526(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.546(4) . ?
C7 C6 1.551(4) . ?
C5 H5 0.9800 . ?
C5 C4 1.516(4) . ?
C5 C6 1.543(4) . ?
C8 C13 1.571(4) . ?
C13 H13 0.9800 . ?
C13 C12 1.526(4) . ?
C1 C6 1.524(4) . ?
C1 C2 1.496(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.519(4) . ?
C10 H10 0.9800 . ?
C10 C11 1.546(4) . ?
C19 H19 0.9300 . ?
C19 C14 1.385(4) . ?
C19 C18 1.378(4) . ?
C6 H6 0.9800 . ?
C17 H17 0.9300 . ?
C17 C18 1.368(4) . ?
C17 C16 1.394(5) . ?
C14 C15 1.391(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2 1.521(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C18 H18 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.375(5) . ?
C16 H16 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.546(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?

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 C8 104.47(13) . . ?
O4 S1 C14 107.98(13) . . ?
O3 S1 O4 119.44(15) . . ?
O3 S1 C8 107.90(13) . . ?
O3 S1 C14 107.63(14) . . ?
C14 S1 C8 109.10(14) . . ?
C5 N1 C13 115.2(2) . . ?
C5 N1 C10 117.2(2) . . ?
C10 N1 C13 95.6(2) . . ?
O2 C9 C8 127.0(3) . . ?
O2 C9 C10 128.9(3) . . ?
C10 C9 C8 104.0(2) . . ?
H7A C7 H7B 108.3 . . ?
C8 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
C8 C7 C6 109.2(2) . . ?
C6 C7 H7A 109.8 . . ?
C6 C7 H7B 109.8 . . ?
N1 C5 H5 107.0 . . ?
N1 C5 C4 109.7(2) . . ?
N1 C5 C6 113.8(2) . . ?
C4 C5 H5 107.0 . . ?
C4 C5 C6 111.9(2) . . ?
C6 C5 H5 107.0 . . ?
C9 C8 S1 115.74(18) . . ?
C9 C8 C7 108.5(2) . . ?
C9 C8 C13 99.5(2) . . ?
C7 C8 S1 111.26(17) . . ?
C7 C8 C13 109.2(2) . . ?
C13 C8 S1 111.90(19) . . ?
N1 C13 C8 100.7(2) . . ?
N1 C13 H13 113.5 . . ?
N1 C13 C12 100.5(2) . . ?
C8 C13 H13 113.5 . . ?
C12 C13 C8 113.9(2) . . ?
C12 C13 H13 113.5 . . ?
O1 C1 C6 119.0(3) . . ?
O1 C1 C2 122.6(3) . . ?
C2 C1 C6 118.4(3) . . ?
C5 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
C5 C4 C3 110.4(3) . . ?
H4A C4 H4B 108.1 . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
N1 C10 C9 104.7(2) . . ?
N1 C10 H10 115.1 . . ?
N1 C10 C11 101.2(2) . . ?
C9 C10 H10 115.1 . . ?
C9 C10 C11 103.9(2) . . ?
C11 C10 H10 115.1 . . ?
C14 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C14 119.7(3) . . ?
C7 C6 H6 107.2 . . ?
C5 C6 C7 111.2(2) . . ?
C5 C6 H6 107.2 . . ?
C1 C6 C7 108.9(2) . . ?
C1 C6 C5 114.6(2) . . ?
C1 C6 H6 107.2 . . ?
C18 C17 H17 119.9 . . ?
C18 C17 C16 120.3(3) . . ?
C16 C17 H17 119.9 . . ?
C19 C14 S1 118.6(2) . . ?
C19 C14 C15 120.8(3) . . ?
C15 C14 S1 120.3(2) . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 C2 110.5(3) . . ?
H3A C3 H3B 108.1 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C1 C2 C3 113.7(3) . . ?
C1 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
C3 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C19 C18 H18 119.9 . . ?
C17 C18 C19 120.1(3) . . ?
C17 C18 H18 119.9 . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.8(3) . . ?
C16 C15 H15 120.6 . . ?
C17 C16 H16 119.8 . . ?
C15 C16 C17 120.3(3) . . ?
C15 C16 H16 119.8 . . ?
C13 C12 H12A 111.3 . . ?
C13 C12 H12B 111.3 . . ?
C13 C12 C11 102.5(2) . . ?
H12A C12 H12B 109.2 . . ?
C11 C12 H12A 111.3 . . ?
C11 C12 H12B 111.3 . . ?
C10 C11 C12 101.9(2) . . ?
C10 C11 H11A 111.4 . . ?
C10 C11 H11B 111.4 . . ?
C12 C11 H11A 111.4 . . ?
C12 C11 H11B 111.4 . . ?
H11A C11 H11B 109.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C8 C13 N1 166.76(16) . . . . ?
S1 C8 C13 C12 60.2(3) . . . . ?
S1 C14 C15 C16 174.9(2) . . . . ?
O2 C9 C8 S1 50.4(4) . . . . ?
O2 C9 C8 C7 -75.5(4) . . . . ?
O2 C9 C8 C13 170.5(3) . . . . ?
O2 C9 C10 N1 153.8(3) . . . . ?
O2 C9 C10 C11 -100.5(4) . . . . ?
O4 S1 C8 C9 166.6(2) . . . . ?
O4 S1 C8 C7 -68.9(2) . . . . ?
O4 S1 C8 C13 53.5(2) . . . . ?
O4 S1 C14 C19 6.8(3) . . . . ?
O4 S1 C14 C15 -166.6(2) . . . . ?
O3 S1 C8 C9 38.5(3) . . . . ?
O3 S1 C8 C7 163.0(2) . . . . ?
O3 S1 C8 C13 -74.5(2) . . . . ?
O3 S1 C14 C19 137.0(2) . . . . ?
O3 S1 C14 C15 -36.4(3) . . . . ?
O1 C1 C6 C7 -84.8(3) . . . . ?
O1 C1 C6 C5 150.0(3) . . . . ?
O1 C1 C2 C3 -145.2(3) . . . . ?
N1 C5 C4 C3 175.1(2) . . . . ?
N1 C5 C6 C7 42.4(3) . . . . ?
N1 C5 C6 C1 166.5(2) . . . . ?
N1 C13 C12 C11 -37.7(3) . . . . ?
N1 C10 C11 C12 33.5(3) . . . . ?
C9 C8 C13 N1 44.0(2) . . . . ?
C9 C8 C13 C12 -62.7(3) . . . . ?
C9 C10 C11 C12 -74.9(3) . . . . ?
C7 C8 C13 N1 -69.6(2) . . . . ?
C7 C8 C13 C12 -176.2(2) . . . . ?
C5 N1 C13 C8 65.3(3) . . . . ?
C5 N1 C13 C12 -177.7(2) . . . . ?
C5 N1 C10 C9 -71.3(3) . . . . ?
C5 N1 C10 C11 -179.1(2) . . . . ?
C5 C4 C3 C2 62.7(3) . . . . ?
C8 S1 C14 C19 -106.2(2) . . . . ?
C8 S1 C14 C15 80.4(3) . . . . ?
C8 C9 C10 N1 -23.6(3) . . . . ?
C8 C9 C10 C11 82.1(3) . . . . ?
C8 C7 C6 C5 -47.8(3) . . . . ?
C8 C7 C6 C1 -175.0(2) . . . . ?
C8 C13 C12 C11 69.1(3) . . . . ?
C13 N1 C5 C4 71.1(3) . . . . ?
C13 N1 C5 C6 -55.0(3) . . . . ?
C13 N1 C10 C9 50.8(3) . . . . ?
C13 N1 C10 C11 -57.0(2) . . . . ?
C13 C12 C11 C10 2.6(3) . . . . ?
C4 C5 C6 C7 -82.6(3) . . . . ?
C4 C5 C6 C1 41.5(3) . . . . ?
C4 C3 C2 C1 -51.2(4) . . . . ?
C10 N1 C5 C4 -177.6(2) . . . . ?
C10 N1 C5 C6 56.2(3) . . . . ?
C10 N1 C13 C8 -58.3(2) . . . . ?
C10 N1 C13 C12 58.8(3) . . . . ?
C10 C9 C8 S1 -132.1(2) . . . . ?
C10 C9 C8 C7 102.0(3) . . . . ?
C10 C9 C8 C13 -12.1(3) . . . . ?
C19 C14 C15 C16 1.7(4) . . . . ?
C6 C7 C8 S1 -171.6(2) . . . . ?
C6 C7 C8 C9 -43.1(3) . . . . ?
C6 C7 C8 C13 64.4(3) . . . . ?
C6 C5 C4 C3 -57.7(3) . . . . ?
C6 C1 C2 C3 36.5(4) . . . . ?
C14 S1 C8 C9 -78.2(2) . . . . ?
C14 S1 C8 C7 46.3(2) . . . . ?
C14 S1 C8 C13 168.81(18) . . . . ?
C14 C19 C18 C17 -0.6(4) . . . . ?
C14 C15 C16 C17 -0.9(5) . . . . ?
C2 C1 C6 C7 93.7(3) . . . . ?
C2 C1 C6 C5 -31.6(3) . . . . ?
C18 C19 C14 S1 -174.3(2) . . . . ?
C18 C19 C14 C15 -0.9(4) . . . . ?
C18 C17 C16 C15 -0.6(5) . . . . ?
C16 C17 C18 C19 1.4(4) . . . . ?

_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 3.584
_oxdiff_exptl_absorpt_empirical_full_min 0.791
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ethyl acetate'
####################################################################### 
# 
# 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_tfa-c4-5_auto
_database_code_depnum_ccdc_archive 'CCDC 2521102'
loop_
_audit_author_name
_audit_author_address
'sushil kumar ranjan'
;Banaras Hindu University
India
;
_audit_update_record             
;
2026-01-07 deposited with the CCDC.	2026-06-19 downloaded from the CCDC.
;
_audit_creation_date             2026-01-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H19 N O4 S'
_chemical_formula_sum            'C18 H19 N O4 S'
_chemical_formula_weight         345.40
_chemical_absolute_configuration ?
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.04100(10)
_cell_length_b                   7.51030(10)
_cell_length_c                   13.5277(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.4600(10)
_cell_angle_gamma                90
_cell_volume                     797.701(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6811
_cell_measurement_temperature    298
_cell_measurement_theta_max      67.8240
_cell_measurement_theta_min      3.3310
_shelx_estimated_absorpt_T_max   0.906
_shelx_estimated_absorpt_T_min   0.825
_exptl_absorpt_coefficient_mu    2.003
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.105a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull reddish red'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8433
_diffrn_reflns_point_group_measured_fraction_full 0.774
_diffrn_reflns_point_group_measured_fraction_max 0.771
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.989
_diffrn_reflns_theta_min         3.346
_diffrn_ambient_temperature      298
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     14.00 110.00   0.50    0.20    --   40.83  77.00 120.00  192
  2  ω     14.00 100.00   0.50    0.20    --   40.83  77.00  60.00  172
  3  ω     18.00 109.00   0.50    0.20    --   40.83  65.00  30.00  182
  4  ω     21.00 108.00   0.50    0.20    --   40.83  54.00   0.00  174
  5  ω     14.00 110.00   0.50    0.20    --   40.83  77.00-180.00  192
  6  ω     28.00 109.00   0.50    0.20    --   40.83  32.00 -60.00  162
  7  ω     28.00 109.00   0.50    0.20    --   40.83  32.00 -60.00  162
  8  ω     24.00 108.00   0.50    0.20    --   40.83  42.00 107.00  168
  9  ω     69.00 165.00   0.50    0.37    --   96.04  77.00 120.00  192
 10  ω     69.00 165.00   0.50    0.37    --   96.04  77.00 120.00  192
 11  ω     82.00 164.00   0.50    0.37    --   96.04  33.00  60.00  164
 12  ω     82.00 164.00   0.50    0.37    --   96.04  33.00  60.00  164
 13  ω     79.00 162.00   0.50    0.37    --   96.04  42.00 107.00  166
 14  ω     99.00 160.00   0.50    0.37    --   96.04 117.00   0.00  122
 15  ω     99.00 160.00   0.50    0.37    --   96.04 117.00  30.00  122
 16  ω     99.00 160.00   0.50    0.37    --   96.04 117.00  60.00  122
 17  ω    105.00 170.00   0.50    0.37    --   96.04  96.00 -30.00  130
 18  ω     28.00  83.00   0.50    0.37    --   96.04 -68.00 150.00  110
 19  ω     29.00  57.00   0.50    0.37    --   96.04 -50.00  90.00   56
 20  ω     29.00  57.00   0.50    0.37    --   96.04 -50.00  60.00   56
 21  ω     29.00  57.00   0.50    0.37    --   96.04 -50.00  30.00   56
 22  ω     29.00  57.00   0.50    0.37    --   96.04 -50.00 150.00   56
 23  ω    -25.00  47.00   0.50    0.20    --   40.83 -42.00 -44.00  144
 24  ω     29.00  57.00   0.50    0.37    --   96.04 -50.00-180.00   56
 25  ω     28.00  68.00   0.50    0.37    --   96.04 -59.00-150.00   80
 26  ω     28.00  68.00   0.50    0.37    --   96.04 -59.00 -30.00   80
 27  ω     29.00  57.00   0.50    0.37    --   96.04 -50.00   0.00   56
 28  ω     26.00 127.00   0.50    0.37    --   96.04 -87.00 -30.00  202
 29  ω     41.00 100.00   0.50    0.20    --   40.83-138.00  30.00  118
 30  ω     32.00 110.00   0.50    0.37    --   96.04-117.00   0.00  156
 31  ω     32.00 110.00   0.50    0.37    --   96.04-117.00   0.00  156
 32  ω    -61.00  26.00   0.50    0.20    --  -40.83  54.00 150.00  174
 33  ω    -61.00  26.00   0.50    0.20    --  -40.83  54.00 150.00  174
 34  ω    -47.00  26.00   0.50    0.20    --  -40.83  42.00 107.00  146
 35  ω    -28.00  31.00   0.50    0.20    --  -40.83  21.00-120.00  118
 36  ω    -37.00  27.00   0.50    0.20    --  -40.83  32.00 -60.00  128
 37  ω    -47.00 -15.00   0.50    0.37    --  -82.50  42.00   0.00   64
 38  ω    -47.00 -15.00   0.50    0.37    --  -82.50  42.00 -30.00   64
 39  ω    -84.00 -18.00   0.50    0.37    --  -82.50 117.00-150.00  132
 40  ω    -84.00 -18.00   0.50    0.37    --  -82.50 117.00-150.00  132
 41  ω    -47.00 -15.00   0.50    0.37    --  -82.50  42.00 107.00   64
 42  ω   -107.00 -24.00   0.50    0.20    --  -40.83 -42.00 -44.00  166
 43  ω   -150.00 -66.00   0.50    0.37    --  -82.50 -42.00 -44.00  168
 44  ω   -109.00 -14.00   0.50    0.20    --  -40.83 -77.00-120.00  190
 45  ω   -108.00 -17.00   0.50    0.20    --  -40.83 -65.00-180.00  182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0435457000
_diffrn_orient_matrix_UB_12      0.0915458000
_diffrn_orient_matrix_UB_13      -0.0931656000
_diffrn_orient_matrix_UB_21      0.1738019000
_diffrn_orient_matrix_UB_22      0.0572962000
_diffrn_orient_matrix_UB_23      0.0644864000
_diffrn_orient_matrix_UB_31      0.0799763000
_diffrn_orient_matrix_UB_32      -0.1743315000
_diffrn_orient_matrix_UB_33      -0.0277325000
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.431
_reflns_Friedel_fraction_full    0.509
_reflns_Friedel_fraction_max     0.506
_reflns_number_gt                2184
_reflns_number_total             2245
_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 1.171.44.105a (Rigaku OD, 2025)'
_computing_data_collection       'CrysAlisPro 1.171.44.105a (Rigaku OD, 2025)'
_computing_data_reduction        'CrysAlisPro 1.171.44.105a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.124
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 
;
 Flack x determined using 643 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2245
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0309
_refine_ls_restrained_S_all      1.039
_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)+(0.0521P)²+0.0750P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0803
_refine_special_details          ?
_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:
 C00E(H00F), C00F(H00G), C00I(H00I), C00L(H00M)
2.b Secondary CH2 refined with riding coordinates:
 C008(H00A,H00B), C00J(H00J,H00K), C00M(H00N,H00O), C00N(H00P,H00Q), C00O(H00R,
 H00S)
2.c Aromatic/amide H refined with riding coordinates:
 C00A(H00C), C00B(H00D), C00C(H00E), C00H(H00H), C00K(H00L)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.21870(8) 0.61941(9) 0.84004(4) 0.04408(18) Uani 1 1 d . . . . .
O002 O 0.3496(3) 0.6816(3) 0.92212(15) 0.0643(6) Uani 1 1 d . . . . .
O003 O 0.5607(3) 0.4119(4) 0.80103(18) 0.0692(7) Uani 1 1 d . . . . .
O004 O 0.0676(3) 0.7246(3) 0.80647(16) 0.0576(6) Uani 1 1 d . . . . .
N005 N 0.4471(3) 0.7340(3) 0.61286(17) 0.0499(6) Uani 1 1 d . . . . .
O006 O 0.1345(3) 0.2168(4) 0.45987(18) 0.0802(8) Uani 1 1 d . . . . .
C007 C 0.5008(3) 0.5396(5) 0.7539(2) 0.0497(7) Uani 1 1 d . . . . .
C008 C 0.2112(3) 0.4656(4) 0.65296(18) 0.0407(6) Uani 1 1 d . . . . .
H00A H 0.099789 0.514506 0.623662 0.049 Uiso 1 1 calc R U . . .
H00B H 0.195120 0.354440 0.686240 0.049 Uiso 1 1 calc R U . . .
C009 C 0.3109(3) 0.5965(4) 0.73045(17) 0.0390(6) Uani 1 1 d . . . . .
C00A C -0.0162(3) 0.3620(4) 0.8450(2) 0.0487(7) Uani 1 1 d . . . . .
H00C H -0.094287 0.440819 0.807471 0.058 Uiso 1 1 calc R U . . .
C00B C 0.2730(4) 0.2906(4) 0.9275(2) 0.0506(7) Uani 1 1 d . . . . .
H00D H 0.387475 0.321632 0.946386 0.061 Uiso 1 1 calc R U . . .
C00C C 0.0458(4) 0.0827(4) 0.9283(2) 0.0583(8) Uani 1 1 d . . . . .
H00E H 0.009150 -0.027389 0.946831 0.070 Uiso 1 1 calc R U . . .
C00D C 0.1550(3) 0.4065(4) 0.87154(18) 0.0404(6) Uani 1 1 d . . . . .
C00E C 0.3886(3) 0.5993(5) 0.53470(18) 0.0474(6) Uani 1 1 d . . . . .
H00F H 0.486888 0.562820 0.507560 0.057 Uiso 1 1 calc R U . . .
C00F C 0.3093(3) 0.4307(4) 0.56883(19) 0.0443(6) Uani 1 1 d . . . . .
H00G H 0.396985 0.339844 0.590577 0.053 Uiso 1 1 calc R U . . .
C00G C 0.1829(4) 0.3689(5) 0.4750(2) 0.0562(8) Uani 1 1 d . . . . .
C00H C -0.0697(4) 0.2012(5) 0.8746(2) 0.0574(8) Uani 1 1 d . . . . .
H00H H -0.184797 0.172019 0.858195 0.069 Uiso 1 1 calc R U . . .
C00I C 0.3221(4) 0.7777(4) 0.6760(2) 0.0528(7) Uani 1 1 d . . . . .
H00I H 0.212356 0.820616 0.637041 0.063 Uiso 1 1 calc R U . . .
C00J C 0.1274(4) 0.5261(6) 0.4076(2) 0.0681(10) Uani 1 1 d . . . . .
H00J H 0.012666 0.561376 0.410828 0.082 Uiso 1 1 calc R U . . .
H00K H 0.129126 0.496930 0.337924 0.082 Uiso 1 1 calc R U . . .
C00K C 0.2164(4) 0.1275(6) 0.9547(2) 0.0609(8) Uani 1 1 d . . . . .
H00L H 0.294052 0.047062 0.991075 0.073 Uiso 1 1 calc R U . . .
C00L C 0.5849(4) 0.6771(5) 0.6988(2) 0.0594(9) Uani 1 1 d . . . . .
H00M H 0.689232 0.636453 0.679394 0.071 Uiso 1 1 calc R U . . .
C00M C 0.2521(4) 0.6751(6) 0.4456(2) 0.0663(10) Uani 1 1 d . . . . .
H00N H 0.193514 0.774792 0.468392 0.080 Uiso 1 1 calc R U . . .
H00O H 0.305394 0.716017 0.391810 0.080 Uiso 1 1 calc R U . . .
C00N C 0.4237(7) 0.9180(5) 0.7458(3) 0.0865(14) Uani 1 1 d . . . . .
H00P H 0.382996 0.929694 0.807969 0.104 Uiso 1 1 calc R U . . .
H00Q H 0.417853 1.033026 0.712638 0.104 Uiso 1 1 calc R U . . .
C00O C 0.6069(6) 0.8414(7) 0.7664(3) 0.0919(16) Uani 1 1 d . . . . .
H00R H 0.686099 0.925366 0.747301 0.110 Uiso 1 1 calc R U . . .
H00S H 0.646285 0.809662 0.837111 0.110 Uiso 1 1 calc R U . . .


_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
S001 O002 1.433(2) . ?
S001 O004 1.438(2) . ?
S001 C009 1.803(2) . ?
S001 C00D 1.759(3) . ?
O003 C007 1.194(4) . ?
N005 C00E 1.466(4) . ?
N005 C00I 1.490(4) . ?
N005 C00L 1.485(4) . ?
O006 C00G 1.210(5) . ?
C007 C009 1.551(4) . ?
C007 C00L 1.515(4) . ?
C008 H00A 0.9700 . ?
C008 H00B 0.9700 . ?
C008 C009 1.532(3) . ?
C008 C00F 1.541(3) . ?
C009 C00I 1.559(4) . ?
C00A H00C 0.9300 . ?
C00A C00D 1.387(4) . ?
C00A C00H 1.370(4) . ?
C00B H00D 0.9300 . ?
C00B C00D 1.386(4) . ?
C00B C00K 1.383(5) . ?
C00C H00E 0.9300 . ?
C00C C00H 1.375(4) . ?
C00C C00K 1.383(5) . ?
C00E H00F 0.9800 . ?
C00E C00F 1.533(4) . ?
C00E C00M 1.553(4) . ?
C00F H00G 0.9800 . ?
C00F C00G 1.518(4) . ?
C00G C00J 1.500(5) . ?
C00H H00H 0.9300 . ?
C00I H00I 0.9800 . ?
C00I C00N 1.528(5) . ?
C00J H00J 0.9700 . ?
C00J H00K 0.9700 . ?
C00J C00M 1.517(5) . ?
C00K H00L 0.9300 . ?
C00L H00M 0.9800 . ?
C00L C00O 1.524(6) . ?
C00M H00N 0.9700 . ?
C00M H00O 0.9700 . ?
C00N H00P 0.9700 . ?
C00N H00Q 0.9700 . ?
C00N C00O 1.550(7) . ?
C00O H00R 0.9700 . ?
C00O H00S 0.9700 . ?

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
O002 S001 O004 119.66(14) . . ?
O002 S001 C009 107.72(12) . . ?
O002 S001 C00D 108.17(13) . . ?
O004 S001 C009 105.18(12) . . ?
O004 S001 C00D 107.82(13) . . ?
C00D S001 C009 107.78(13) . . ?
C00E N005 C00I 114.5(2) . . ?
C00E N005 C00L 115.8(3) . . ?
C00L N005 C00I 95.5(2) . . ?
O003 C007 C009 126.6(3) . . ?
O003 C007 C00L 129.7(3) . . ?
C00L C007 C009 103.7(2) . . ?
H00A C008 H00B 108.2 . . ?
C009 C008 H00A 109.7 . . ?
C009 C008 H00B 109.7 . . ?
C009 C008 C00F 109.8(2) . . ?
C00F C008 H00A 109.7 . . ?
C00F C008 H00B 109.7 . . ?
C007 C009 S001 114.82(17) . . ?
C007 C009 C00I 100.5(2) . . ?
C008 C009 S001 112.11(17) . . ?
C008 C009 C007 108.1(2) . . ?
C008 C009 C00I 108.2(2) . . ?
C00I C009 S001 112.40(19) . . ?
C00D C00A H00C 120.2 . . ?
C00H C00A H00C 120.2 . . ?
C00H C00A C00D 119.6(3) . . ?
C00D C00B H00D 120.8 . . ?
C00K C00B H00D 120.8 . . ?
C00K C00B C00D 118.4(3) . . ?
C00H C00C H00E 120.1 . . ?
C00H C00C C00K 119.9(3) . . ?
C00K C00C H00E 120.1 . . ?
C00A C00D S001 118.8(2) . . ?
C00B C00D S001 120.2(2) . . ?
C00B C00D C00A 120.9(3) . . ?
N005 C00E H00F 107.7 . . ?
N005 C00E C00F 116.3(2) . . ?
N005 C00E C00M 111.7(3) . . ?
C00F C00E H00F 107.7 . . ?
C00F C00E C00M 105.5(2) . . ?
C00M C00E H00F 107.7 . . ?
C008 C00F H00G 110.3 . . ?
C00E C00F C008 113.3(2) . . ?
C00E C00F H00G 110.3 . . ?
C00G C00F C008 108.2(2) . . ?
C00G C00F C00E 104.3(2) . . ?
C00G C00F H00G 110.3 . . ?
O006 C00G C00F 124.3(3) . . ?
O006 C00G C00J 126.7(3) . . ?
C00J C00G C00F 109.0(3) . . ?
C00A C00H C00C 120.4(3) . . ?
C00A C00H H00H 119.8 . . ?
C00C C00H H00H 119.8 . . ?
N005 C00I C009 101.2(2) . . ?
N005 C00I H00I 113.9 . . ?
N005 C00I C00N 99.7(3) . . ?
C009 C00I H00I 113.9 . . ?
C00N C00I C009 112.8(3) . . ?
C00N C00I H00I 113.9 . . ?
C00G C00J H00J 110.4 . . ?
C00G C00J H00K 110.4 . . ?
C00G C00J C00M 106.6(3) . . ?
H00J C00J H00K 108.6 . . ?
C00M C00J H00J 110.4 . . ?
C00M C00J H00K 110.4 . . ?
C00B C00K H00L 119.6 . . ?
C00C C00K C00B 120.8(3) . . ?
C00C C00K H00L 119.6 . . ?
N005 C00L C007 104.1(2) . . ?
N005 C00L H00M 114.7 . . ?
N005 C00L C00O 102.0(3) . . ?
C007 C00L H00M 114.7 . . ?
C007 C00L C00O 105.2(3) . . ?
C00O C00L H00M 114.7 . . ?
C00E C00M H00N 110.3 . . ?
C00E C00M H00O 110.3 . . ?
C00J C00M C00E 107.3(3) . . ?
C00J C00M H00N 110.3 . . ?
C00J C00M H00O 110.3 . . ?
H00N C00M H00O 108.5 . . ?
C00I C00N H00P 111.3 . . ?
C00I C00N H00Q 111.3 . . ?
C00I C00N C00O 102.5(3) . . ?
H00P C00N H00Q 109.2 . . ?
C00O C00N H00P 111.3 . . ?
C00O C00N H00Q 111.3 . . ?
C00L C00O C00N 102.1(3) . . ?
C00L C00O H00R 111.3 . . ?
C00L C00O H00S 111.3 . . ?
C00N C00O H00R 111.3 . . ?
C00N C00O H00S 111.3 . . ?
H00R C00O H00S 109.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S001 C009 C00I N005 162.89(17) . . . . ?
S001 C009 C00I C00N 57.2(3) . . . . ?
O002 S001 C009 C007 33.3(3) . . . . ?
O002 S001 C009 C008 157.1(2) . . . . ?
O002 S001 C009 C00I -80.7(2) . . . . ?
O002 S001 C00D C00A 141.4(2) . . . . ?
O002 S001 C00D C00B -34.5(2) . . . . ?
O003 C007 C009 S001 54.5(4) . . . . ?
O003 C007 C009 C008 -71.4(3) . . . . ?
O003 C007 C009 C00I 175.4(3) . . . . ?
O003 C007 C00L N005 149.1(3) . . . . ?
O003 C007 C00L C00O -104.1(4) . . . . ?
O004 S001 C009 C007 162.0(2) . . . . ?
O004 S001 C009 C008 -74.2(2) . . . . ?
O004 S001 C009 C00I 48.0(2) . . . . ?
O004 S001 C00D C00A 10.7(2) . . . . ?
O004 S001 C00D C00B -165.2(2) . . . . ?
N005 C00E C00F C008 33.3(3) . . . . ?
N005 C00E C00F C00G 150.7(2) . . . . ?
N005 C00E C00M C00J -145.4(3) . . . . ?
N005 C00I C00N C00O -39.0(3) . . . . ?
N005 C00L C00O C00N 32.0(3) . . . . ?
O006 C00G C00J C00M -166.8(3) . . . . ?
C007 C009 C00I N005 40.3(3) . . . . ?
C007 C009 C00I C00N -65.3(3) . . . . ?
C007 C00L C00O C00N -76.4(3) . . . . ?
C008 C009 C00I N005 -72.8(3) . . . . ?
C008 C009 C00I C00N -178.5(3) . . . . ?
C008 C00F C00G O006 -83.5(4) . . . . ?
C008 C00F C00G C00J 95.2(3) . . . . ?
C009 S001 C00D C00A -102.4(2) . . . . ?
C009 S001 C00D C00B 81.7(2) . . . . ?
C009 C007 C00L N005 -28.0(3) . . . . ?
C009 C007 C00L C00O 78.9(3) . . . . ?
C009 C008 C00F C00E -41.4(3) . . . . ?
C009 C008 C00F C00G -156.6(3) . . . . ?
C009 C00I C00N C00O 67.6(3) . . . . ?
C00D S001 C009 C007 -83.2(2) . . . . ?
C00D S001 C009 C008 40.6(2) . . . . ?
C00D S001 C009 C00I 162.78(19) . . . . ?
C00D C00A C00H C00C -1.4(4) . . . . ?
C00D C00B C00K C00C -1.2(4) . . . . ?
C00E N005 C00I C009 64.5(3) . . . . ?
C00E N005 C00I C00N -179.7(3) . . . . ?
C00E N005 C00L C007 -67.8(3) . . . . ?
C00E N005 C00L C00O -177.1(2) . . . . ?
C00E C00F C00G O006 155.6(3) . . . . ?
C00E C00F C00G C00J -25.7(3) . . . . ?
C00F C008 C009 S001 -171.89(19) . . . . ?
C00F C008 C009 C007 -44.4(3) . . . . ?
C00F C008 C009 C00I 63.6(3) . . . . ?
C00F C00E C00M C00J -18.2(3) . . . . ?
C00F C00G C00J C00M 14.5(3) . . . . ?
C00G C00J C00M C00E 2.5(4) . . . . ?
C00H C00A C00D S001 -175.9(2) . . . . ?
C00H C00A C00D C00B 0.0(4) . . . . ?
C00H C00C C00K C00B -0.1(5) . . . . ?
C00I N005 C00E C00F -47.6(3) . . . . ?
C00I N005 C00E C00M 73.5(3) . . . . ?
C00I N005 C00L C007 52.8(3) . . . . ?
C00I N005 C00L C00O -56.5(3) . . . . ?
C00I C00N C00O C00L 4.4(4) . . . . ?
C00K C00B C00D S001 177.1(2) . . . . ?
C00K C00B C00D C00A 1.3(4) . . . . ?
C00K C00C C00H C00A 1.4(4) . . . . ?
C00L N005 C00E C00F 62.1(3) . . . . ?
C00L N005 C00E C00M -176.7(2) . . . . ?
C00L N005 C00I C009 -57.1(3) . . . . ?
C00L N005 C00I C00N 58.7(3) . . . . ?
C00L C007 C009 S001 -128.3(2) . . . . ?
C00L C007 C009 C008 105.8(3) . . . . ?
C00L C007 C009 C00I -7.5(3) . . . . ?
C00M C00E C00F C008 -91.1(3) . . . . ?
C00M C00E C00F C00G 26.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.620
_oxdiff_exptl_absorpt_empirical_full_min 0.864
####################################################################### 
# 
# 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_naom-cis_auto
_database_code_depnum_ccdc_archive 'CCDC 2521133'
loop_
_audit_author_name
_audit_author_address
'sushil kumar ranjan'
;banaras hindu university
India
;
_audit_update_record             
;
2026-01-07 deposited with the CCDC.	2026-06-19 downloaded from the CCDC.
;
_audit_creation_date             2026-01-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H25 N O5 S'
_chemical_formula_sum            'C20 H25 N O5 S'
_chemical_formula_weight         391.47
_chemical_absolute_configuration NA
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   5.37630(10)
_cell_length_b                   16.9985(2)
_cell_length_c                   11.0435(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.368(2)
_cell_angle_gamma                90
_cell_volume                     981.91(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13160
_cell_measurement_temperature    298
_cell_measurement_theta_max      67.8830
_cell_measurement_theta_min      2.6090
_shelx_estimated_absorpt_T_max   0.919
_shelx_estimated_absorpt_T_min   0.846
_exptl_absorpt_coefficient_mu    1.727
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.105a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull whiteish white'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18602
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.056
_diffrn_reflns_theta_min         4.115
_diffrn_ambient_temperature      298
_diffrn_detector                 'Hybrid Pixel Array Detector'
_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    -82.00  -4.00   0.50    0.22    --  -40.83 114.00 -82.00  156
  2  ω     26.00  82.00   0.50    0.22    --   40.83-114.00-173.00  112
  3  ω   -147.00 -79.00   0.50    0.86    --  -82.50-114.00-173.00  136
  4  ω    -83.00 -18.00   0.50    0.86    --  -82.50 114.00 -82.00  130
  5  ω     31.00 109.00   0.50    0.86    --   96.04-114.00-173.00  156
  6  ω    101.00 161.00   0.50    0.86    --   96.04 114.00 -82.00  120
  7  ω    -78.00   4.00   0.50    0.22    --  -40.83 104.00-150.00  164
  8  ω    -48.00  26.00   0.50    0.22    --  -40.83  43.00 150.00  148
  9  ω    -48.00  26.00   0.50    0.22    --  -40.83  43.00 120.00  148
 10  ω    -28.00  31.00   0.50    0.22    --  -40.83  21.00 -90.00  118
 11  ω    -37.00  27.00   0.50    0.22    --  -40.83  32.00-150.00  128
 12  ω    -97.00 -19.00   0.50    0.22    --  -40.83 138.00 -30.00  156
 13  ω    -78.00   4.00   0.50    0.22    --  -40.83 104.00-150.00  164
 14  ω   -107.00 -24.00   0.50    0.22    --  -40.83 -43.00 -30.00  166
 15  ω    -97.00 -19.00   0.50    0.22    --  -40.83 138.00 -60.00  156
 16  ω     24.00 108.00   0.50    0.22    --   40.83  43.00 -60.00  168
 17  ω     24.00 108.00   0.50    0.22    --   40.83  43.00 -60.00  168
 18  ω     24.00 108.00   0.50    0.22    --   40.83  43.00 -90.00  168
 19  ω    -47.00 -15.00   0.50    0.86    --  -82.50  42.00-150.00   64
 20  ω   -160.00 -36.00   0.50    0.86    --  -82.50  -8.00 120.00  248
 21  ω   -160.00 -36.00   0.50    0.86    --  -82.50  -8.00 120.00  248
 22  ω    -47.00 -15.00   0.50    0.86    --  -82.50  42.00 -90.00   64
 23  ω    -47.00 -15.00   0.50    0.86    --  -82.50  42.00 150.00   64
 24  ω    -47.00 -15.00   0.50    0.86    --  -82.50  42.00-120.00   64
 25  ω   -150.00 -69.00   0.50    0.86    --  -82.50 -33.00-120.00  162
 26  ω    -47.00 -15.00   0.50    0.86    --  -82.50  42.00   0.00   64
 27  ω     44.00 127.00   0.50    0.86    --   96.04-145.00-180.00  166
 28  ω     28.00  68.00   0.50    0.86    --   96.04 -59.00 150.00   80
 29  ω     99.00 160.00   0.50    0.86    --   96.04 117.00-150.00  122
 30  ω     23.00 106.00   0.50    0.86    --   96.04 -96.00  30.00  166
 31  ω     29.00  57.00   0.50    0.86    --   96.04 -50.00-120.00   56
 32  ω     28.00  83.00   0.50    0.86    --   96.04 -68.00 120.00  110
 33  ω     28.00  68.00   0.50    0.86    --   96.04 -59.00  90.00   80
 34  ω     29.00  57.00   0.50    0.86    --   96.04 -50.00 -90.00   56
 35  ω     28.00  83.00   0.50    0.86    --   96.04 -68.00-120.00  110
 36  ω     81.00 164.00   0.50    0.86    --   96.04 145.00 -30.00  166
 37  ω     99.00 160.00   0.50    0.86    --   96.04 117.00 150.00  122
 38  ω     99.00 160.00   0.50    0.86    --   96.04 117.00-150.00  122
 39  ω     28.00  68.00   0.50    0.86    --   96.04 -59.00-180.00   80
 40  ω     77.00 163.00   0.50    0.86    --   96.04  50.00  90.00  172
 41  ω     28.00  83.00   0.50    0.86    --   96.04 -68.00 -90.00  110
 42  ω     32.00 110.00   0.50    0.86    --   96.04-117.00   0.00  156
 43  ω     99.00 160.00   0.50    0.86    --   96.04 117.00 120.00  122
 44  ω     28.00  83.00   0.50    0.86    --   96.04 -68.00  90.00  110
 45  ω     71.00 169.00   0.50    0.86    --   96.04  17.00-120.00  196
 46  ω     32.00 110.00   0.50    0.86    --   96.04-117.00 -90.00  156
 47  ω     23.00 106.00   0.50    0.86    --   96.04 -96.00   0.00  166
 48  ω     82.00 164.00   0.50    0.86    --   96.04  33.00  60.00  164
 49  ω     29.00  57.00   0.50    0.86    --   96.04 -50.00-150.00   56
 50  ω     79.00 162.00   0.50    0.86    --   96.04  42.00 150.00  166
 51  ω     99.00 160.00   0.50    0.86    --   96.04 117.00-180.00  122
 52  ω     81.00 166.00   0.50    0.86    --   96.04  25.00 -60.00  170
 53  ω     32.00 110.00   0.50    0.86    --   96.04-117.00 120.00  156
 54  ω     44.00 127.00   0.50    0.86    --   96.04-145.00  60.00  166
 55  ω     81.00 166.00   0.50    0.86    --   96.04  25.00 -60.00  170
 56  ω     44.00 127.00   0.50    0.86    --   96.04-145.00-180.00  166
 57  ω     29.00  57.00   0.50    0.86    --   96.04 -50.00   0.00   56
 58  ω   -109.00 -14.00   0.50    0.22    --  -40.83 -77.00 150.00  190
 59  ω   -109.00 -14.00   0.50    0.22    --  -40.83 -77.00-150.00  190
 60  ω   -109.00 -14.00   0.50    0.22    --  -40.83 -77.00  90.00  190
 61  ω   -109.00 -14.00   0.50    0.22    --  -40.83 -77.00  30.00  190
 62  ω     14.00 110.00   0.50    0.22    --   40.83  77.00  30.00  192
 63  ω     14.00 110.00   0.50    0.22    --   40.83  77.00-180.00  192
 64  ω     14.00 110.00   0.50    0.22    --   40.83  77.00 -30.00  192
 65  ω     14.00 110.00   0.50    0.22    --   40.83  77.00   0.00  192
 66  ω     14.00 110.00   0.50    0.22    --   40.83  77.00 -60.00  192
 67  ω     14.00 110.00   0.50    0.22    --   40.83  77.00-150.00  192
 68  ω     18.00 109.00   0.50    0.22    --   40.83  65.00 120.00  182
 69  ω   -151.00 -55.00   0.50    0.86    --  -82.50 -77.00  30.00  192
 70  ω     74.00 163.00   0.50    0.86    --   96.04  59.00-120.00  178
 71  ω     82.00 164.00   0.50    0.86    --   96.04  33.00   0.00  164
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0029652000
_diffrn_orient_matrix_UB_12      -0.0550390000
_diffrn_orient_matrix_UB_13      -0.1105247000
_diffrn_orient_matrix_UB_21      0.0634053000
_diffrn_orient_matrix_UB_22      -0.0701794000
_diffrn_orient_matrix_UB_23      0.0901125000
_diffrn_orient_matrix_UB_31      -0.2875598000
_diffrn_orient_matrix_UB_32      -0.0160606000
_diffrn_orient_matrix_UB_33      -0.0152064000
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.905
_reflns_Friedel_fraction_full    0.978
_reflns_Friedel_fraction_max     0.973
_reflns_number_gt                3355
_reflns_number_total             3535
_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 1.171.44.105a (Rigaku OD, 2025)'
_computing_data_collection       'CrysAlisPro 1.171.44.105a (Rigaku OD, 2025)'
_computing_data_reduction        'CrysAlisPro 1.171.44.105a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 
;
 Flack x determined using 1496 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3535
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      1.053
_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)+(0.0608P)²+0.3340P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1190
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C007(H007), C00A(H00C), C00B(H00D), C00F(H00F), C00G(H00G)
2.b Secondary CH2 refined with riding coordinates:
 C009(H00A,H00B), C00H(H00E,H00H), C00I(H00I,H00J), C00J(H00K,H00L), C00K(H00M,
 H00N), C00N(H00Q,H00R)
2.c Aromatic/amide H refined with riding coordinates:
 C00L(H00O), C00M(H00P), C00P(H00V), C00Q(H00W), C00R(H00X)
2.d Idealised Me refined as rotating group:
 C00O(H00S,H00T,H00U)
;
_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
S001 S 0.0833(2) 0.37605(6) 0.33710(10) 0.0563(3) Uani 1 1 d . . . . .
N002 N 0.4897(6) 0.53122(18) 0.5805(3) 0.0412(7) Uani 1 1 d . . . . .
O003 O 0.6546(8) 0.6531(3) 0.2251(4) 0.0812(11) Uani 1 1 d . . . . .
O004 O 0.7723(8) 0.5726(3) 0.9031(3) 0.0821(12) Uani 1 1 d . . . . .
O005 O -0.1554(6) 0.4161(3) 0.3044(4) 0.0863(13) Uani 1 1 d . . . . .
O006 O 0.1056(9) 0.3088(2) 0.4170(4) 0.0896(13) Uani 1 1 d . . . . .
C007 C 0.3249(7) 0.4458(2) 0.4060(3) 0.0413(8) Uani 1 1 d . . . . .
H007 H 0.492029 0.420032 0.418681 0.050 Uiso 1 1 calc R U . . .
O008 O 0.9375(7) 0.5864(4) 0.7410(3) 0.115(2) Uani 1 1 d . . . . .
C009 C 0.3210(7) 0.5157(2) 0.3182(4) 0.0418(8) Uani 1 1 d . . . . .
H00A H 0.151634 0.538937 0.298365 0.050 Uiso 1 1 calc R U . . .
H00B H 0.359310 0.497561 0.241206 0.050 Uiso 1 1 calc R U . . .
C00A C 0.2879(8) 0.4738(2) 0.5329(3) 0.0431(8) Uani 1 1 d . . . . .
H00C H 0.119753 0.498557 0.522958 0.052 Uiso 1 1 calc R U . . .
C00B C 0.4810(7) 0.6035(2) 0.5067(3) 0.0392(8) Uani 1 1 d . . . . .
H00D H 0.630626 0.634981 0.545860 0.047 Uiso 1 1 calc R U . . .
C00C C 0.5046(8) 0.6470(3) 0.2907(4) 0.0484(9) Uani 1 1 d . . . . .
C00D C 0.7647(8) 0.5677(3) 0.7829(4) 0.0567(11) Uani 1 1 d . . . . .
C00E C 0.1654(8) 0.3460(2) 0.1986(4) 0.0497(9) Uani 1 1 d . . . . .
C00F C 0.5176(7) 0.5779(2) 0.3783(3) 0.0390(8) Uani 1 1 d . . . . .
H00F H 0.687937 0.554339 0.390274 0.047 Uiso 1 1 calc R U . . .
C00G C 0.5036(8) 0.5404(3) 0.7129(3) 0.0470(9) Uani 1 1 d . . . . .
H00G H 0.374942 0.578675 0.724544 0.056 Uiso 1 1 calc R U . . .
C00H C 0.2467(8) 0.6558(2) 0.4959(4) 0.0467(8) Uani 1 1 d . . . . .
H00E H 0.231085 0.671589 0.578235 0.056 Uiso 1 1 calc R U . . .
H00H H 0.093970 0.626836 0.456570 0.056 Uiso 1 1 calc R U . . .
C00I C 0.2720(11) 0.7286(3) 0.4188(5) 0.0605(11) Uani 1 1 d . . . . .
H00I H 0.123040 0.761822 0.412823 0.073 Uiso 1 1 calc R U . . .
H00J H 0.421482 0.758365 0.460145 0.073 Uiso 1 1 calc R U . . .
C00J C 0.2965(9) 0.7062(3) 0.2888(4) 0.0562(10) Uani 1 1 d . . . . .
H00K H 0.135191 0.684688 0.242771 0.067 Uiso 1 1 calc R U . . .
H00L H 0.332024 0.753138 0.245759 0.067 Uiso 1 1 calc R U . . .
C00K C 0.3283(12) 0.4129(3) 0.6376(4) 0.0687(13) Uani 1 1 d . . . . .
H00M H 0.168013 0.387894 0.641292 0.082 Uiso 1 1 calc R U . . .
H00N H 0.448577 0.372762 0.625705 0.082 Uiso 1 1 calc R U . . .
C00L C 0.3635(11) 0.2934(3) 0.2072(6) 0.0698(13) Uani 1 1 d . . . . .
H00O H 0.454498 0.274716 0.283881 0.084 Uiso 1 1 calc R U . . .
C00M C 0.0299(10) 0.3748(4) 0.0853(5) 0.0705(12) Uani 1 1 d . . . . .
H00P H -0.102406 0.410627 0.081403 0.085 Uiso 1 1 calc R U . . .
C00N C 0.4334(13) 0.4595(4) 0.7544(4) 0.0811(17) Uani 1 1 d . . . . .
H00Q H 0.583213 0.433689 0.804484 0.097 Uiso 1 1 calc R U . . .
H00R H 0.306068 0.464240 0.803471 0.097 Uiso 1 1 calc R U . . .
C00O C 1.0076(15) 0.5980(5) 0.9832(5) 0.100(2) Uani 1 1 d . . . . .
H00S H 1.052636 0.648825 0.956933 0.149 Uiso 1 1 calc R U . . .
H00T H 1.140370 0.561004 0.979120 0.149 Uiso 1 1 calc R U . . .
H00U H 0.987630 0.601211 1.067225 0.149 Uiso 1 1 calc R U . . .
C00P C 0.2859(18) 0.2978(5) -0.0164(8) 0.107(3) Uani 1 1 d . . . . .
H00V H 0.326232 0.281352 -0.089819 0.129 Uiso 1 1 calc R U . . .
C00Q C 0.4224(15) 0.2690(4) 0.0959(9) 0.102(2) Uani 1 1 d . . . . .
H00W H 0.554258 0.233317 0.097922 0.122 Uiso 1 1 calc R U . . .
C00R C 0.0946(16) 0.3496(5) -0.0207(6) 0.098(2) Uani 1 1 d . . . . .
H00X H 0.004726 0.368485 -0.097434 0.118 Uiso 1 1 calc R U . . .


_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
S001 O005 1.424(4) . ?
S001 O006 1.432(4) . ?
S001 C007 1.793(4) . ?
S001 C00E 1.763(4) . ?
N002 C00A 1.464(5) . ?
N002 C00B 1.469(4) . ?
N002 C00G 1.455(5) . ?
O003 C00C 1.207(5) . ?
O004 C00D 1.322(5) . ?
O004 C00O 1.433(7) . ?
C007 H007 0.9800 . ?
C007 C009 1.530(5) . ?
C007 C00A 1.536(5) . ?
O008 C00D 1.174(6) . ?
C009 H00A 0.9700 . ?
C009 H00B 0.9700 . ?
C009 C00F 1.533(5) . ?
C00A H00C 0.9800 . ?
C00A C00K 1.530(6) . ?
C00B H00D 0.9800 . ?
C00B C00F 1.538(5) . ?
C00B C00H 1.524(5) . ?
C00C C00F 1.514(5) . ?
C00C C00J 1.501(6) . ?
C00D C00G 1.510(6) . ?
C00E C00L 1.377(7) . ?
C00E C00M 1.384(7) . ?
C00F H00F 0.9800 . ?
C00G H00G 0.9800 . ?
C00G C00N 1.524(7) . ?
C00H H00E 0.9700 . ?
C00H H00H 0.9700 . ?
C00H C00I 1.525(6) . ?
C00I H00I 0.9700 . ?
C00I H00J 0.9700 . ?
C00I C00J 1.520(6) . ?
C00J H00K 0.9700 . ?
C00J H00L 0.9700 . ?
C00K H00M 0.9700 . ?
C00K H00N 0.9700 . ?
C00K C00N 1.507(7) . ?
C00L H00O 0.9300 . ?
C00L C00Q 1.400(9) . ?
C00M H00P 0.9300 . ?
C00M C00R 1.365(8) . ?
C00N H00Q 0.9700 . ?
C00N H00R 0.9700 . ?
C00O H00S 0.9600 . ?
C00O H00T 0.9600 . ?
C00O H00U 0.9600 . ?
C00P H00V 0.9300 . ?
C00P C00Q 1.377(12) . ?
C00P C00R 1.346(11) . ?
C00Q H00W 0.9300 . ?
C00R H00X 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
O005 S001 O006 118.7(3) . . ?
O005 S001 C007 108.3(2) . . ?
O005 S001 C00E 108.1(2) . . ?
O006 S001 C007 108.5(2) . . ?
O006 S001 C00E 107.5(2) . . ?
C00E S001 C007 104.93(18) . . ?
C00A N002 C00B 115.6(3) . . ?
C00G N002 C00A 107.1(3) . . ?
C00G N002 C00B 117.1(3) . . ?
C00D O004 C00O 117.2(5) . . ?
S001 C007 H007 108.4 . . ?
C009 C007 S001 110.0(3) . . ?
C009 C007 H007 108.4 . . ?
C009 C007 C00A 110.6(3) . . ?
C00A C007 S001 111.0(3) . . ?
C00A C007 H007 108.4 . . ?
C007 C009 H00A 109.5 . . ?
C007 C009 H00B 109.5 . . ?
C007 C009 C00F 110.7(3) . . ?
H00A C009 H00B 108.1 . . ?
C00F C009 H00A 109.5 . . ?
C00F C009 H00B 109.5 . . ?
N002 C00A C007 107.0(3) . . ?
N002 C00A H00C 110.0 . . ?
N002 C00A C00K 102.5(3) . . ?
C007 C00A H00C 110.0 . . ?
C00K C00A C007 117.1(3) . . ?
C00K C00A H00C 110.0 . . ?
N002 C00B H00D 107.1 . . ?
N002 C00B C00F 106.3(3) . . ?
N002 C00B C00H 116.8(3) . . ?
C00F C00B H00D 107.1 . . ?
C00H C00B H00D 107.1 . . ?
C00H C00B C00F 111.9(3) . . ?
O003 C00C C00F 120.8(4) . . ?
O003 C00C C00J 122.2(4) . . ?
C00J C00C C00F 117.0(3) . . ?
O004 C00D C00G 110.0(4) . . ?
O008 C00D O004 122.4(4) . . ?
O008 C00D C00G 127.5(4) . . ?
C00L C00E S001 118.2(4) . . ?
C00L C00E C00M 122.0(4) . . ?
C00M C00E S001 119.8(4) . . ?
C009 C00F C00B 111.9(3) . . ?
C009 C00F H00F 107.8 . . ?
C00B C00F H00F 107.8 . . ?
C00C C00F C009 109.4(3) . . ?
C00C C00F C00B 111.9(3) . . ?
C00C C00F H00F 107.8 . . ?
N002 C00G C00D 111.9(3) . . ?
N002 C00G H00G 109.2 . . ?
N002 C00G C00N 104.3(3) . . ?
C00D C00G H00G 109.2 . . ?
C00D C00G C00N 112.9(4) . . ?
C00N C00G H00G 109.2 . . ?
C00B C00H H00E 109.7 . . ?
C00B C00H H00H 109.7 . . ?
C00B C00H C00I 109.8(3) . . ?
H00E C00H H00H 108.2 . . ?
C00I C00H H00E 109.7 . . ?
C00I C00H H00H 109.7 . . ?
C00H C00I H00I 109.4 . . ?
C00H C00I H00J 109.4 . . ?
H00I C00I H00J 108.0 . . ?
C00J C00I C00H 111.3(4) . . ?
C00J C00I H00I 109.4 . . ?
C00J C00I H00J 109.4 . . ?
C00C C00J C00I 112.4(4) . . ?
C00C C00J H00K 109.1 . . ?
C00C C00J H00L 109.1 . . ?
C00I C00J H00K 109.1 . . ?
C00I C00J H00L 109.1 . . ?
H00K C00J H00L 107.9 . . ?
C00A C00K H00M 110.8 . . ?
C00A C00K H00N 110.8 . . ?
H00M C00K H00N 108.9 . . ?
C00N C00K C00A 104.5(4) . . ?
C00N C00K H00M 110.8 . . ?
C00N C00K H00N 110.8 . . ?
C00E C00L H00O 121.3 . . ?
C00E C00L C00Q 117.3(6) . . ?
C00Q C00L H00O 121.3 . . ?
C00E C00M H00P 120.7 . . ?
C00R C00M C00E 118.6(6) . . ?
C00R C00M H00P 120.7 . . ?
C00G C00N H00Q 110.4 . . ?
C00G C00N H00R 110.4 . . ?
C00K C00N C00G 106.7(4) . . ?
C00K C00N H00Q 110.4 . . ?
C00K C00N H00R 110.4 . . ?
H00Q C00N H00R 108.6 . . ?
O004 C00O H00S 109.5 . . ?
O004 C00O H00T 109.5 . . ?
O004 C00O H00U 109.5 . . ?
H00S C00O H00T 109.5 . . ?
H00S C00O H00U 109.5 . . ?
H00T C00O H00U 109.5 . . ?
C00Q C00P H00V 119.7 . . ?
C00R C00P H00V 119.7 . . ?
C00R C00P C00Q 120.6(6) . . ?
C00L C00Q H00W 119.9 . . ?
C00P C00Q C00L 120.3(6) . . ?
C00P C00Q H00W 119.9 . . ?
C00M C00R H00X 119.4 . . ?
C00P C00R C00M 121.2(7) . . ?
C00P C00R H00X 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S001 C007 C009 C00F 177.2(2) . . . . ?
S001 C007 C00A N002 -179.0(2) . . . . ?
S001 C007 C00A C00K 66.8(5) . . . . ?
S001 C00E C00L C00Q 178.8(4) . . . . ?
S001 C00E C00M C00R -178.9(4) . . . . ?
N002 C00A C00K C00N 30.8(5) . . . . ?
N002 C00B C00F C009 55.1(4) . . . . ?
N002 C00B C00F C00C 178.3(3) . . . . ?
N002 C00B C00H C00I 178.8(3) . . . . ?
N002 C00G C00N C00K -11.9(6) . . . . ?
O003 C00C C00F C009 -98.4(5) . . . . ?
O003 C00C C00F C00B 137.1(4) . . . . ?
O003 C00C C00J C00I -135.5(5) . . . . ?
O004 C00D C00G N002 -177.8(4) . . . . ?
O004 C00D C00G C00N -60.5(5) . . . . ?
O005 S001 C007 C009 -54.4(3) . . . . ?
O005 S001 C007 C00A 68.3(3) . . . . ?
O005 S001 C00E C00L -167.9(4) . . . . ?
O005 S001 C00E C00M 11.6(4) . . . . ?
O006 S001 C007 C009 175.5(3) . . . . ?
O006 S001 C007 C00A -61.8(3) . . . . ?
O006 S001 C00E C00L -38.6(4) . . . . ?
O006 S001 C00E C00M 140.9(4) . . . . ?
C007 S001 C00E C00L 76.8(4) . . . . ?
C007 S001 C00E C00M -103.8(4) . . . . ?
C007 C009 C00F C00B -54.1(4) . . . . ?
C007 C009 C00F C00C -178.6(3) . . . . ?
C007 C00A C00K C00N 147.5(4) . . . . ?
O008 C00D C00G N002 5.8(8) . . . . ?
O008 C00D C00G C00N 123.1(7) . . . . ?
C009 C007 C00A N002 -56.6(4) . . . . ?
C009 C007 C00A C00K -170.8(4) . . . . ?
C00A N002 C00B C00F -62.6(4) . . . . ?
C00A N002 C00B C00H 63.1(4) . . . . ?
C00A N002 C00G C00D 154.9(3) . . . . ?
C00A N002 C00G C00N 32.6(4) . . . . ?
C00A C007 C009 C00F 54.3(4) . . . . ?
C00A C00K C00N C00G -11.7(6) . . . . ?
C00B N002 C00A C007 63.9(4) . . . . ?
C00B N002 C00A C00K -172.5(3) . . . . ?
C00B N002 C00G C00D -73.3(4) . . . . ?
C00B N002 C00G C00N 164.3(4) . . . . ?
C00B C00H C00I C00J 59.5(5) . . . . ?
C00D C00G C00N C00K -133.6(5) . . . . ?
C00E S001 C007 C009 60.8(3) . . . . ?
C00E S001 C007 C00A -176.5(3) . . . . ?
C00E C00L C00Q C00P 0.4(9) . . . . ?
C00E C00M C00R C00P -0.1(9) . . . . ?
C00F C00B C00H C00I -58.4(4) . . . . ?
C00F C00C C00J C00I 45.1(5) . . . . ?
C00G N002 C00A C007 -163.6(3) . . . . ?
C00G N002 C00A C00K -39.9(4) . . . . ?
C00G N002 C00B C00F 169.7(3) . . . . ?
C00G N002 C00B C00H -64.6(4) . . . . ?
C00H C00B C00F C009 -73.5(4) . . . . ?
C00H C00B C00F C00C 49.7(4) . . . . ?
C00H C00I C00J C00C -52.2(5) . . . . ?
C00J C00C C00F C009 81.0(4) . . . . ?
C00J C00C C00F C00B -43.6(4) . . . . ?
C00L C00E C00M C00R 0.5(8) . . . . ?
C00M C00E C00L C00Q -0.6(7) . . . . ?
C00O O004 C00D O008 -3.2(9) . . . . ?
C00O O004 C00D C00G -179.9(5) . . . . ?
C00Q C00P C00R C00M -0.2(11) . . . . ?
C00R C00P C00Q C00L 0.0(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 1.549
_oxdiff_exptl_absorpt_empirical_full_min 0.625
####################################################################### 
# 
# 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_skr-u_auto
_database_code_depnum_ccdc_archive 'CCDC 2521140'
loop_
_audit_author_name
_audit_author_address
'sushil kumar ranjan'
;banaras hindu university
India
;
_audit_update_record             
;
2026-01-07 deposited with the CCDC.	2026-06-19 downloaded from the CCDC.
;
_audit_creation_date             2026-01-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H23 N O4 S'
_chemical_formula_sum            'C20 H23 N O4 S'
_chemical_formula_weight         373.45
_chemical_absolute_configuration NA
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           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                   7.66800(10)
_cell_length_b                   8.16450(10)
_cell_length_c                   28.5824(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1789.41(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15250
_cell_measurement_temperature    298
_cell_measurement_theta_max      68.0460
_cell_measurement_theta_min      3.0740
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.838
_exptl_absorpt_coefficient_mu    1.827
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.105a (Rigaku Oxford Diffraction, 2025)
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    1.386
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            19131
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.128
_diffrn_reflns_theta_min         3.092
_diffrn_ambient_temperature      298
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_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    -25.00  48.00   0.50    0.20    --   40.83 -43.00-150.00  146
  2  ω    -25.00  48.00   0.50    0.20    --   40.83 -43.00-150.00  146
  3  ω    -35.00  24.00   0.50    0.20    --   40.83 -11.00 -60.00  118
  4  ω    -35.00  24.00   0.50    0.20    --   40.83 -11.00-180.00  118
  5  ω    -25.00  48.00   0.50    0.20    --   40.83 -43.00 -29.00  146
  6  ω    -25.00  48.00   0.50    0.20    --   40.83 -43.00 -29.00  146
  7  ω     28.00  83.00   0.50    0.59    --   96.04 -68.00   0.00  110
  8  ω     28.00  83.00   0.50    0.59    --   96.04 -68.00  30.00  110
  9  ω     28.00  83.00   0.50    0.59    --   96.04 -68.00 150.00  110
 10  ω     28.00  68.00   0.50    0.59    --   96.04 -59.00  90.00   80
 11  ω     28.00  68.00   0.50    0.59    --   96.04 -59.00 -30.00   80
 12  ω     29.00  57.00   0.50    0.59    --   96.04 -50.00  30.00   56
 13  ω     29.00  57.00   0.50    0.59    --   96.04 -50.00  60.00   56
 14  ω     29.00  57.00   0.50    0.59    --   96.04 -50.00  90.00   56
 15  ω     28.00  83.00   0.50    0.59    --   96.04 -68.00-180.00  110
 16  ω     28.00  68.00   0.50    0.59    --   96.04 -59.00-180.00   80
 17  ω     28.00  68.00   0.50    0.59    --   96.04 -59.00-150.00   80
 18  ω     29.00  57.00   0.50    0.59    --   96.04 -50.00-120.00   56
 19  ω     41.00 100.00   0.50    0.20    --   40.83-138.00  60.00  118
 20  ω     18.00  78.00   0.50    0.20    --   40.83-104.00-180.00  120
 21  ω    -37.00  27.00   0.50    0.20    --  -40.83  32.00-150.00  128
 22  ω    -48.00  26.00   0.50    0.20    --  -40.83  43.00 122.00  148
 23  ω    -48.00  26.00   0.50    0.20    --  -40.83  43.00 122.00  148
 24  ω     79.00 162.00   0.50    0.59    --   96.04  43.00 122.00  166
 25  ω     82.00 164.00   0.50    0.59    --   96.04  33.00   0.00  164
 26  ω     81.00 166.00   0.50    0.59    --   96.04  25.00-150.00  170
 27  ω     81.00 166.00   0.50    0.59    --   96.04  25.00-150.00  170
 28  ω     79.00 162.00   0.50    0.59    --   96.04  42.00-120.00  166
 29  ω     79.00 162.00   0.50    0.59    --   96.04  42.00-120.00  166
 30  ω     99.00 160.00   0.50    0.59    --   96.04 117.00  30.00  122
 31  ω     99.00 160.00   0.50    0.59    --   96.04 117.00 -90.00  122
 32  ω     99.00 160.00   0.50    0.59    --   96.04 117.00   0.00  122
 33  ω     99.00 160.00   0.50    0.59    --   96.04 117.00  90.00  122
 34  ω     14.00 110.00   0.50    0.20    --   40.83  77.00 120.00  192
 35  ω     24.00 108.00   0.50    0.20    --   40.83  43.00 122.00  168
 36  ω     14.00 110.00   0.50    0.20    --   40.83  77.00  30.00  192
 37  ω     14.00  91.00   0.50    0.20    --   40.83  77.00-120.00  154
 38  ω    -48.00 -15.00   0.50    0.59    --  -82.50  43.00 122.00   66
 39  ω    -47.00 -15.00   0.50    0.59    --  -82.50  42.00   0.00   64
 40  ω    -47.00 -15.00   0.50    0.59    --  -82.50  42.00 -90.00   64
 41  ω   -109.00 -14.00   0.50    0.20    --  -40.83 -77.00-120.00  190
 42  ω   -108.00 -21.00   0.50    0.20    --  -40.83 -54.00 -90.00  174
 43  ω   -107.00 -24.00   0.50    0.20    --  -40.83 -43.00 -29.00  166
 44  ω   -109.00 -14.00   0.50    0.20    --  -40.83 -77.00 120.00  190
 45  ω   -107.00 -24.00   0.50    0.20    --  -40.83 -43.00 150.00  166
 46  ω   -107.00 -24.00   0.50    0.20    --  -40.83 -43.00 150.00  166
 47  ω   -150.00 -65.00   0.50    0.59    --  -82.50 -43.00 -29.00  170
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1497741000
_diffrn_orient_matrix_UB_12      -0.0685897000
_diffrn_orient_matrix_UB_13      -0.0301192000
_diffrn_orient_matrix_UB_21      -0.0825207000
_diffrn_orient_matrix_UB_22      -0.0773407000
_diffrn_orient_matrix_UB_23      0.0439042000
_diffrn_orient_matrix_UB_31      -0.1054845000
_diffrn_orient_matrix_UB_32      0.1578162000
_diffrn_orient_matrix_UB_33      0.0084255000
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.696
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                3140
_reflns_number_total             3241
_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 1.171.44.105a (Rigaku OD, 2025)'
_computing_data_collection       'CrysAlisPro 1.171.44.105a (Rigaku OD, 2025)'
_computing_data_reduction        'CrysAlisPro 1.171.44.105a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.132
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 
;
 Flack x determined using 1256 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3241
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0297
_refine_ls_restrained_S_all      1.076
_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)+(0.0387P)²+0.2817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0737
_refine_special_details          ?
_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:
 C00A(H00C), C00D(H00E), C00E(H00F), C00F(H00G)
2.b Secondary CH2 refined with riding coordinates:
 C009(H00A,H00B), C00H(H00I,H00J), C00J(H00K,H00L), C00N(H00P,H00Q), C00O(H00R,
 H00S), C00P(H00T,H00U), C00Q(H00V,H00W)
2.c Aromatic/amide H refined with riding coordinates:
 C00B(H00D), C00G(H00H), C00K(H00M), C00L(H00N), C00M(H00O)
;
_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
S01 S 0.27719(7) 0.52558(6) 0.30929(2) 0.03775(15) Uani 1 1 d . . . . .
O002 O 0.1378(2) 0.4077(2) 0.30742(7) 0.0529(4) Uani 1 1 d . . . . .
O003 O 0.4157(2) 0.5174(2) 0.27560(6) 0.0568(5) Uani 1 1 d . . . . .
O004 O 0.5746(3) 0.7331(2) 0.36575(7) 0.0553(5) Uani 1 1 d . . . . .
N005 N 0.5426(2) 0.3503(2) 0.41869(6) 0.0390(4) Uani 1 1 d . . . . .
O006 O 0.0233(2) 0.5030(4) 0.47725(7) 0.0843(8) Uani 1 1 d . . . . .
C007 C 0.1849(3) 0.7232(3) 0.30593(7) 0.0353(5) Uani 1 1 d . . . . .
C008 C 0.3712(3) 0.5012(3) 0.36678(7) 0.0336(4) Uani 1 1 d . . . . .
C009 C 0.2401(3) 0.5530(3) 0.40434(7) 0.0399(5) Uani 1 1 d . . . . .
H00A H 0.138989 0.481853 0.402765 0.048 Uiso 1 1 calc R U . . .
H00B H 0.201553 0.663916 0.397994 0.048 Uiso 1 1 calc R U . . .
C00A C 0.6650(3) 0.4628(3) 0.39468(8) 0.0430(6) Uani 1 1 d . . . . .
H00C H 0.759299 0.505789 0.414292 0.052 Uiso 1 1 calc R U . . .
C00B C 0.0093(3) 0.7433(3) 0.31597(8) 0.0405(5) Uani 1 1 d . . . . .
H00D H -0.057408 0.655026 0.326111 0.049 Uiso 1 1 calc R U . . .
C00C C 0.5456(3) 0.5910(3) 0.37365(8) 0.0391(5) Uani 1 1 d . . . . .
C00D C 0.3176(3) 0.5455(3) 0.45406(7) 0.0373(5) Uani 1 1 d . . . . .
H00E H 0.377138 0.649605 0.460022 0.045 Uiso 1 1 calc R U . . .
C00E C 0.4283(3) 0.3216(3) 0.37764(8) 0.0390(5) Uani 1 1 d . . . . .
H00F H 0.330337 0.248083 0.384215 0.047 Uiso 1 1 calc R U . . .
C00F C 0.4529(3) 0.4048(3) 0.46133(8) 0.0412(5) Uani 1 1 d . . . . .
H00G H 0.388013 0.310239 0.473287 0.049 Uiso 1 1 calc R U . . .
C00G C -0.0653(3) 0.8960(3) 0.31074(9) 0.0478(6) Uani 1 1 d . . . . .
H00H H -0.183079 0.910938 0.317204 0.057 Uiso 1 1 calc R U . . .
C00H C 0.5604(3) 0.2502(3) 0.34311(9) 0.0484(6) Uani 1 1 d . . . . .
H00I H 0.522177 0.264715 0.311018 0.058 Uiso 1 1 calc R U . . .
H00J H 0.580373 0.134711 0.348953 0.058 Uiso 1 1 calc R U . . .
C00I C 0.1704(3) 0.5291(3) 0.48959(8) 0.0443(5) Uani 1 1 d . . . . .
C00J C 0.7245(3) 0.3524(4) 0.35355(9) 0.0544(7) Uani 1 1 d . . . . .
H00K H 0.758383 0.417470 0.326645 0.065 Uiso 1 1 calc R U . . .
H00L H 0.821442 0.282987 0.362652 0.065 Uiso 1 1 calc R U . . .
C00K C 0.2856(3) 0.8533(3) 0.29065(8) 0.0445(5) Uani 1 1 d . . . . .
H00M H 0.403053 0.838652 0.283721 0.053 Uiso 1 1 calc R U . . .
C00L C 0.0346(4) 1.0261(3) 0.29595(8) 0.0502(6) Uani 1 1 d . . . . .
H00N H -0.016007 1.129045 0.292735 0.060 Uiso 1 1 calc R U . . .
C00M C 0.2085(4) 1.0052(3) 0.28589(9) 0.0509(6) Uani 1 1 d . . . . .
H00O H 0.274660 1.093931 0.275820 0.061 Uiso 1 1 calc R U . . .
C00N C 0.2065(4) 0.5400(4) 0.54115(9) 0.0586(7) Uani 1 1 d . . . . .
H00P H 0.176603 0.434942 0.554814 0.070 Uiso 1 1 calc R U . . .
H00Q H 0.126327 0.619927 0.554137 0.070 Uiso 1 1 calc R U . . .
C00O C 0.5891(4) 0.4474(4) 0.49803(9) 0.0607(8) Uani 1 1 d . . . . .
H00R H 0.639863 0.552480 0.489945 0.073 Uiso 1 1 calc R U . . .
H00S H 0.681501 0.366421 0.496443 0.073 Uiso 1 1 calc R U . . .
C00P C 0.3873(4) 0.5841(4) 0.55800(9) 0.0632(8) Uani 1 1 d . . . . .
H00T H 0.422475 0.685622 0.543095 0.076 Uiso 1 1 calc R U . . .
H00U H 0.382497 0.603844 0.591443 0.076 Uiso 1 1 calc R U . . .
C00Q C 0.5245(5) 0.4563(5) 0.54852(10) 0.0738(9) Uani 1 1 d . . . . .
H00V H 0.477775 0.350014 0.557087 0.089 Uiso 1 1 calc R U . . .
H00W H 0.623683 0.477584 0.568696 0.089 Uiso 1 1 calc R U . . .


_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
S01 O002 1.4391(18) . ?
S01 O003 1.4355(18) . ?
S01 C007 1.764(2) . ?
S01 C008 1.805(2) . ?
O004 C00C 1.203(3) . ?
N005 C00A 1.482(3) . ?
N005 C00E 1.483(3) . ?
N005 C00F 1.468(3) . ?
O006 C00I 1.201(3) . ?
C007 C00B 1.387(3) . ?
C007 C00K 1.384(3) . ?
C008 C009 1.530(3) . ?
C008 C00C 1.538(3) . ?
C008 C00E 1.562(3) . ?
C009 H00A 0.9700 . ?
C009 H00B 0.9700 . ?
C009 C00D 1.541(3) . ?
C00A H00C 0.9800 . ?
C00A C00C 1.516(3) . ?
C00A C00J 1.550(3) . ?
C00B H00D 0.9300 . ?
C00B C00G 1.379(3) . ?
C00D H00E 0.9800 . ?
C00D C00F 1.562(3) . ?
C00D C00I 1.524(3) . ?
C00E H00F 0.9800 . ?
C00E C00H 1.529(3) . ?
C00F H00G 0.9800 . ?
C00F C00O 1.521(3) . ?
C00G H00H 0.9300 . ?
C00G C00L 1.376(4) . ?
C00H H00I 0.9700 . ?
C00H H00J 0.9700 . ?
C00H C00J 1.540(4) . ?
C00I C00N 1.502(3) . ?
C00J H00K 0.9700 . ?
C00J H00L 0.9700 . ?
C00K H00M 0.9300 . ?
C00K C00M 1.381(4) . ?
C00L H00N 0.9300 . ?
C00L C00M 1.375(4) . ?
C00M H00O 0.9300 . ?
C00N H00P 0.9700 . ?
C00N H00Q 0.9700 . ?
C00N C00P 1.512(4) . ?
C00O H00R 0.9700 . ?
C00O H00S 0.9700 . ?
C00O C00Q 1.527(4) . ?
C00P H00T 0.9700 . ?
C00P H00U 0.9700 . ?
C00P C00Q 1.507(4) . ?
C00Q H00V 0.9700 . ?
C00Q H00W 0.9700 . ?

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
O002 S01 C007 108.16(10) . . ?
O002 S01 C008 104.87(10) . . ?
O003 S01 O002 119.56(11) . . ?
O003 S01 C007 107.62(11) . . ?
O003 S01 C008 108.06(10) . . ?
C007 S01 C008 108.10(10) . . ?
C00A N005 C00E 96.07(17) . . ?
C00F N005 C00A 119.6(2) . . ?
C00F N005 C00E 115.35(17) . . ?
C00B C007 S01 119.12(17) . . ?
C00K C007 S01 119.70(18) . . ?
C00K C007 C00B 121.1(2) . . ?
C009 C008 S01 110.23(14) . . ?
C009 C008 C00C 110.47(17) . . ?
C009 C008 C00E 107.72(17) . . ?
C00C C008 S01 114.26(15) . . ?
C00C C008 C00E 100.29(17) . . ?
C00E C008 S01 113.36(15) . . ?
C008 C009 H00A 109.1 . . ?
C008 C009 H00B 109.1 . . ?
C008 C009 C00D 112.51(17) . . ?
H00A C009 H00B 107.8 . . ?
C00D C009 H00A 109.1 . . ?
C00D C009 H00B 109.1 . . ?
N005 C00A H00C 115.1 . . ?
N005 C00A C00C 103.25(17) . . ?
N005 C00A C00J 100.2(2) . . ?
C00C C00A H00C 115.1 . . ?
C00C C00A C00J 106.2(2) . . ?
C00J C00A H00C 115.1 . . ?
C007 C00B H00D 120.4 . . ?
C00G C00B C007 119.2(2) . . ?
C00G C00B H00D 120.4 . . ?
O004 C00C C008 126.6(2) . . ?
O004 C00C C00A 129.0(2) . . ?
C00A C00C C008 104.26(18) . . ?
C009 C00D H00E 107.8 . . ?
C009 C00D C00F 114.08(18) . . ?
C00F C00D H00E 107.8 . . ?
C00I C00D C009 109.42(18) . . ?
C00I C00D H00E 107.8 . . ?
C00I C00D C00F 109.80(18) . . ?
N005 C00E C008 100.06(17) . . ?
N005 C00E H00F 113.5 . . ?
N005 C00E C00H 100.37(18) . . ?
C008 C00E H00F 113.5 . . ?
C00H C00E C008 114.5(2) . . ?
C00H C00E H00F 113.5 . . ?
N005 C00F C00D 115.05(17) . . ?
N005 C00F H00G 106.8 . . ?
N005 C00F C00O 108.68(19) . . ?
C00D C00F H00G 106.8 . . ?
C00O C00F C00D 112.3(2) . . ?
C00O C00F H00G 106.8 . . ?
C00B C00G H00H 120.0 . . ?
C00L C00G C00B 120.0(2) . . ?
C00L C00G H00H 120.0 . . ?
C00E C00H H00I 111.3 . . ?
C00E C00H H00J 111.3 . . ?
C00E C00H C00J 102.10(19) . . ?
H00I C00H H00J 109.2 . . ?
C00J C00H H00I 111.3 . . ?
C00J C00H H00J 111.3 . . ?
O006 C00I C00D 121.0(2) . . ?
O006 C00I C00N 118.1(2) . . ?
C00N C00I C00D 120.8(2) . . ?
C00A C00J H00K 111.2 . . ?
C00A C00J H00L 111.2 . . ?
C00H C00J C00A 102.78(19) . . ?
C00H C00J H00K 111.2 . . ?
C00H C00J H00L 111.2 . . ?
H00K C00J H00L 109.1 . . ?
C007 C00K H00M 120.6 . . ?
C00M C00K C007 118.8(2) . . ?
C00M C00K H00M 120.6 . . ?
C00G C00L H00N 119.7 . . ?
C00M C00L C00G 120.5(2) . . ?
C00M C00L H00N 119.7 . . ?
C00K C00M H00O 119.8 . . ?
C00L C00M C00K 120.4(2) . . ?
C00L C00M H00O 119.8 . . ?
C00I C00N H00P 107.4 . . ?
C00I C00N H00Q 107.4 . . ?
C00I C00N C00P 119.7(2) . . ?
H00P C00N H00Q 106.9 . . ?
C00P C00N H00P 107.4 . . ?
C00P C00N H00Q 107.4 . . ?
C00F C00O H00R 108.3 . . ?
C00F C00O H00S 108.3 . . ?
C00F C00O C00Q 116.1(2) . . ?
H00R C00O H00S 107.4 . . ?
C00Q C00O H00R 108.3 . . ?
C00Q C00O H00S 108.3 . . ?
C00N C00P H00T 108.6 . . ?
C00N C00P H00U 108.6 . . ?
H00T C00P H00U 107.6 . . ?
C00Q C00P C00N 114.7(3) . . ?
C00Q C00P H00T 108.6 . . ?
C00Q C00P H00U 108.6 . . ?
C00O C00Q H00V 108.4 . . ?
C00O C00Q H00W 108.4 . . ?
C00P C00Q C00O 115.4(3) . . ?
C00P C00Q H00V 108.4 . . ?
C00P C00Q H00W 108.4 . . ?
H00V C00Q H00W 107.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S01 C007 C00B C00G -176.29(18) . . . . ?
S01 C007 C00K C00M 176.60(18) . . . . ?
S01 C008 C009 C00D -176.24(16) . . . . ?
S01 C008 C00C O004 52.2(3) . . . . ?
S01 C008 C00C C00A -130.80(16) . . . . ?
S01 C008 C00E N005 164.11(13) . . . . ?
S01 C008 C00E C00H 57.7(2) . . . . ?
O002 S01 C007 C00B 18.8(2) . . . . ?
O002 S01 C007 C00K -157.30(19) . . . . ?
O002 S01 C008 C009 -66.23(17) . . . . ?
O002 S01 C008 C00C 168.67(16) . . . . ?
O002 S01 C008 C00E 54.60(17) . . . . ?
O003 S01 C007 C00B 149.28(19) . . . . ?
O003 S01 C007 C00K -26.8(2) . . . . ?
O003 S01 C008 C009 165.19(16) . . . . ?
O003 S01 C008 C00C 40.10(18) . . . . ?
O003 S01 C008 C00E -73.98(17) . . . . ?
N005 C00A C00C O004 150.4(2) . . . . ?
N005 C00A C00C C008 -26.5(2) . . . . ?
N005 C00A C00J C00H 33.2(2) . . . . ?
N005 C00E C00H C00J -37.8(2) . . . . ?
N005 C00F C00O C00Q -162.1(3) . . . . ?
O006 C00I C00N C00P -175.8(3) . . . . ?
C007 S01 C008 C009 48.99(18) . . . . ?
C007 S01 C008 C00C -76.11(17) . . . . ?
C007 S01 C008 C00E 169.82(15) . . . . ?
C007 C00B C00G C00L -0.3(4) . . . . ?
C007 C00K C00M C00L -0.3(4) . . . . ?
C008 S01 C007 C00B -94.23(19) . . . . ?
C008 S01 C007 C00K 89.7(2) . . . . ?
C008 C009 C00D C00F -33.6(3) . . . . ?
C008 C009 C00D C00I -157.05(19) . . . . ?
C008 C00E C00H C00J 68.4(2) . . . . ?
C009 C008 C00C O004 -72.8(3) . . . . ?
C009 C008 C00C C00A 104.24(19) . . . . ?
C009 C008 C00E N005 -73.65(19) . . . . ?
C009 C008 C00E C00H 179.98(19) . . . . ?
C009 C00D C00F N005 25.7(3) . . . . ?
C009 C00D C00F C00O 150.7(2) . . . . ?
C009 C00D C00I O006 9.5(4) . . . . ?
C009 C00D C00I C00N -172.3(2) . . . . ?
C00A N005 C00E C008 -58.29(18) . . . . ?
C00A N005 C00E C00H 59.2(2) . . . . ?
C00A N005 C00F C00D 67.2(3) . . . . ?
C00A N005 C00F C00O -59.7(3) . . . . ?
C00B C007 C00K C00M 0.6(3) . . . . ?
C00B C00G C00L C00M 0.6(4) . . . . ?
C00C C008 C009 C00D -49.0(2) . . . . ?
C00C C008 C00E N005 41.89(19) . . . . ?
C00C C008 C00E C00H -64.5(2) . . . . ?
C00C C00A C00J C00H -74.0(2) . . . . ?
C00D C00F C00O C00Q 69.4(3) . . . . ?
C00D C00I C00N C00P 6.0(4) . . . . ?
C00E N005 C00A C00C 52.8(2) . . . . ?
C00E N005 C00A C00J -56.7(2) . . . . ?
C00E N005 C00F C00D -46.6(3) . . . . ?
C00E N005 C00F C00O -173.5(2) . . . . ?
C00E C008 C009 C00D 59.6(2) . . . . ?
C00E C008 C00C O004 173.8(2) . . . . ?
C00E C008 C00C C00A -9.2(2) . . . . ?
C00E C00H C00J C00A 2.8(3) . . . . ?
C00F N005 C00A C00C -71.0(2) . . . . ?
C00F N005 C00A C00J 179.55(19) . . . . ?
C00F N005 C00E C008 68.5(2) . . . . ?
C00F N005 C00E C00H -174.0(2) . . . . ?
C00F C00D C00I O006 -116.4(3) . . . . ?
C00F C00D C00I C00N 61.7(3) . . . . ?
C00F C00O C00Q C00P -61.6(4) . . . . ?
C00G C00L C00M C00K -0.2(4) . . . . ?
C00I C00D C00F N005 148.9(2) . . . . ?
C00I C00D C00F C00O -86.1(3) . . . . ?
C00I C00N C00P C00Q -67.9(4) . . . . ?
C00J C00A C00C O004 -104.6(3) . . . . ?
C00J C00A C00C C008 78.4(2) . . . . ?
C00K C007 C00B C00G -0.2(3) . . . . ?
C00N C00P C00Q C00O 76.3(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.215
_oxdiff_exptl_absorpt_empirical_full_min 0.856
####################################################################### 
# 
# 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_exp_4182_auto
_database_code_depnum_ccdc_archive 'CCDC 2521350'
loop_
_audit_author_name
_audit_author_address
'sushil kumar ranjan'
;banaras hindu university
India
;
_audit_update_record             
;
2026-01-08 deposited with the CCDC.	2026-06-19 downloaded from the CCDC.
;
_audit_creation_date             2026-01-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C19 H21 N O4 S)'
_chemical_formula_sum            'C38 H42 N2 O8 S2'
_chemical_formula_weight         718.85
_chemical_absolute_configuration NA
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.93210(10)
_cell_length_b                   19.3107(2)
_cell_length_c                   10.37920(10)
_cell_angle_alpha                90
_cell_angle_beta                 117.980(2)
_cell_angle_gamma                90
_cell_volume                     1758.00(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14218
_cell_measurement_temperature    298
_cell_measurement_theta_max      67.9600
_cell_measurement_theta_min      4.5530
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.837
_exptl_absorpt_coefficient_mu    1.839
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.105a (Rigaku Oxford Diffraction, 2025)
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    1.358
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17614
_diffrn_reflns_point_group_measured_fraction_full 0.745
_diffrn_reflns_point_group_measured_fraction_max 0.740
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.099
_diffrn_reflns_theta_min         4.580
_diffrn_ambient_temperature      298
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  24.00   0.50    0.20    --   40.83 -11.00-150.00  118
  2  ω    -25.00  48.00   0.50    0.20    --   40.83 -43.00 -60.00  146
  3  ω    -35.00  24.00   0.50    0.20    --   40.83 -11.00 -30.00  118
  4  ω    -25.00  48.00   0.50    0.20    --   40.83 -43.00  30.00  146
  5  ω     18.00  78.00   0.50    0.20    --   40.83-104.00  75.00  120
  6  ω     44.00 127.00   0.50    0.68    --   96.04-145.00  90.00  166
  7  ω     26.00 107.00   0.50    0.68    --   96.04-104.00  75.00  162
  8  ω     41.00 100.00   0.50    0.20    --   40.83-138.00-150.00  118
  9  ω     32.00 110.00   0.50    0.68    --   96.04-117.00-180.00  156
 10  ω     32.00 110.00   0.50    0.68    --   96.04-117.00-180.00  156
 11  ω     27.00 105.00   0.50    0.68    --   96.04 -77.00-120.00  156
 12  ω     28.00  68.00   0.50    0.68    --   96.04 -59.00 -60.00   80
 13  ω     29.00  57.00   0.50    0.68    --   96.04 -50.00 -30.00   56
 14  ω     29.00  57.00   0.50    0.68    --   96.04 -50.00  30.00   56
 15  ω     29.00  57.00   0.50    0.68    --   96.04 -50.00  60.00   56
 16  ω     28.00  83.00   0.50    0.68    --   96.04 -68.00  60.00  110
 17  ω     28.00  68.00   0.50    0.68    --   96.04 -59.00  90.00   80
 18  ω     29.00  57.00   0.50    0.68    --   96.04 -50.00 120.00   56
 19  ω     74.00 163.00   0.50    0.68    --   96.04  59.00 -30.00  178
 20  ω     77.00 163.00   0.50    0.68    --   96.04  50.00 -60.00  172
 21  ω     77.00 163.00   0.50    0.68    --   96.04  50.00 -60.00  172
 22  ω     82.00 164.00   0.50    0.68    --   96.04  33.00 -90.00  164
 23  ω     82.00 164.00   0.50    0.68    --   96.04  33.00-150.00  164
 24  ω     81.00 164.00   0.50    0.68    --   96.04 145.00 -60.00  166
 25  ω    105.00 166.00   0.50    0.68    --   96.04 104.00 176.00  122
 26  ω     99.00 160.00   0.50    0.68    --   96.04 117.00   0.00  122
 27  ω    -28.00  31.00   0.50    0.20    --  -40.83  21.00 -90.00  118
 28  ω    -61.00  26.00   0.50    0.20    --  -40.83  54.00 -30.00  174
 29  ω    -61.00  26.00   0.50    0.20    --  -40.83  54.00 -30.00  174
 30  ω    -57.00 -16.00   0.50    0.68    --  -82.50  50.00 -30.00   82
 31  ω    -57.00 -16.00   0.50    0.68    --  -82.50  50.00-180.00   82
 32  ω    -47.00 -15.00   0.50    0.68    --  -82.50  42.00  30.00   64
 33  ω    -47.00 -15.00   0.50    0.68    --  -82.50  42.00  60.00   64
 34  ω   -112.00 -22.00   0.50    0.20    --  -40.83 -21.00 120.00  180
 35  ω    -82.00 -12.00   0.50    0.68    --  -82.50 104.00 176.00  140
 36  ω    -78.00   4.00   0.50    0.20    --  -40.83 104.00 176.00  164
 37  ω   -112.00 -22.00   0.50    0.20    --  -40.83 -21.00 120.00  180
 38  ω   -108.00 -17.00   0.50    0.20    --  -40.83 -65.00-120.00  182
 39  ω   -108.00 -17.00   0.50    0.20    --  -40.83 -65.00   0.00  182
 40  ω   -109.00 -16.00   0.50    0.20    --  -40.83 -77.00 120.00  186
 41  ω   -153.00 -83.00   0.50    0.68    --  -82.50-104.00  75.00  140
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0775485000
_diffrn_orient_matrix_UB_12      0.0053133000
_diffrn_orient_matrix_UB_13      -0.0980258000
_diffrn_orient_matrix_UB_21      0.1519611000
_diffrn_orient_matrix_UB_22      -0.0237152000
_diffrn_orient_matrix_UB_23      0.1282288000
_diffrn_orient_matrix_UB_31      -0.0420205000
_diffrn_orient_matrix_UB_32      -0.0759408000
_diffrn_orient_matrix_UB_33      -0.0470020000
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.443
_reflns_Friedel_fraction_full    0.473
_reflns_Friedel_fraction_max     0.469
_reflns_number_gt                4600
_reflns_number_total             4747
_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 1.171.44.105a (Rigaku OD, 2025)'
_computing_data_collection       'CrysAlisPro 1.171.44.105a (Rigaku OD, 2025)'
_computing_data_reduction        'CrysAlisPro 1.171.44.105a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 
;
 Flack x determined using 1369 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.009(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         4747
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0312
_refine_ls_restrained_S_all      1.049
_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)+(0.0520P)²+0.0504P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0790
_refine_special_details          ?
_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:
 C00D(H00E), C00K(H00K), C00N(H00N), C00P(H00P), C00S(H00S), C00X(H00X),
 C00Y(H00Y), C013(H013)
2.b Secondary CH2 refined with riding coordinates:
 C00I(H00F,H00G), C00J(H00A,H00B), C00M(H00H,H00I), C00O(H00J,H00L), C00U(H00C,
 H00D), C00W(H00M,H00O), C012(H01L,H01M), C014(H01A,H01B), C015(H01N,H01O),
 C016(H01C,H01D), C017(H01E,H01F), C01A(H01G,H01H)
2.c Aromatic/amide H refined with riding coordinates:
 C00Q(H00Q), C00Z(H00Z), C010(H010), C011(H011), C018(H018), C019(H019),
 C01B(H01P), C01C(H01I), C01D(H01J), C01E(H01K)
;
_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
S01 S 0.62370(8) 0.38228(4) 0.17662(8) 0.04733(17) Uani 1 1 d . . . . .
S002 S 0.59590(7) 0.62695(4) 0.53927(6) 0.04562(16) Uani 1 1 d . . . . .
O003 O 0.3130(2) 0.29674(10) 0.0909(2) 0.0505(5) Uani 1 1 d . . . . .
O004 O 1.0308(3) 0.81536(11) 0.8563(2) 0.0606(5) Uani 1 1 d . . . . .
O005 O 0.5696(3) 0.36450(12) 0.0264(2) 0.0617(6) Uani 1 1 d . . . . .
N006 N 0.8617(2) 0.61071(10) 0.9684(2) 0.0373(4) Uani 1 1 d . . . . .
N007 N 0.2440(2) 0.47191(11) 0.1380(2) 0.0399(5) Uani 1 1 d . . . . .
O008 O 0.7249(3) 0.44007(13) 0.2369(3) 0.0701(7) Uani 1 1 d . . . . .
O009 O 0.9218(3) 0.54606(12) 0.6814(2) 0.0665(6) Uani 1 1 d . . . . .
O00A O 0.4889(2) 0.67603(15) 0.5409(2) 0.0693(7) Uani 1 1 d . . . . .
O00B O 0.4864(3) 0.39423(14) 0.6283(2) 0.0698(6) Uani 1 1 d . . . . .
O00C O 0.5522(3) 0.55569(13) 0.5078(2) 0.0740(7) Uani 1 1 d . . . . .
C00D C 0.9624(3) 0.67123(13) 1.0076(2) 0.0357(5) Uani 1 1 d . . . . .
H00E H 0.906573 0.709217 1.023693 0.043 Uiso 1 1 calc R U . . .
C00E C 0.3189(3) 0.35882(14) 0.1076(3) 0.0385(5) Uani 1 1 d . . . . .
C00F C 0.7580(3) 0.63086(14) 0.7172(2) 0.0354(5) Uani 1 1 d . . . . .
C00G C 0.8695(3) 0.56986(14) 0.7558(3) 0.0434(6) Uani 1 1 d . . . . .
C00H C 1.0790(3) 0.76368(15) 0.9283(3) 0.0456(6) Uani 1 1 d . . . . .
C00I C 0.8499(3) 0.69826(13) 0.7384(3) 0.0367(5) Uani 1 1 d . . . . .
H00F H 0.874731 0.703640 0.658975 0.044 Uiso 1 1 calc R U . . .
H00G H 0.789176 0.737766 0.737490 0.044 Uiso 1 1 calc R U . . .
C00J C 0.4924(3) 0.39436(14) 0.3615(3) 0.0426(6) Uani 1 1 d . . . . .
H00A H 0.535058 0.348933 0.397746 0.051 Uiso 1 1 calc R U . . .
H00B H 0.565783 0.428978 0.421688 0.051 Uiso 1 1 calc R U . . .
C00K C 0.1897(3) 0.41097(15) 0.0404(3) 0.0422(5) Uani 1 1 d . . . . .
H00K H 0.088408 0.393679 0.018337 0.051 Uiso 1 1 calc R U . . .
C00L C 0.6510(3) 0.65543(15) 0.4089(2) 0.0418(6) Uani 1 1 d . . . . .
C00M C 1.1092(3) 0.66285(16) 1.1496(3) 0.0465(6) Uani 1 1 d . . . . .
H00H H 1.174160 0.628843 1.137378 0.056 Uiso 1 1 calc R U . . .
H00I H 1.086340 0.646749 1.225746 0.056 Uiso 1 1 calc R U . . .
C00N C 0.3955(3) 0.47628(14) 0.1434(3) 0.0457(6) Uani 1 1 d . . . . .
H00N H 0.459575 0.514031 0.204588 0.055 Uiso 1 1 calc R U . . .
C00O C 0.6316(4) 0.55501(16) 0.8360(3) 0.0558(8) Uani 1 1 d . . . . .
H00J H 0.550302 0.545494 0.738674 0.067 Uiso 1 1 calc R U . . .
H00L H 0.589984 0.555161 0.903949 0.067 Uiso 1 1 calc R U . . .
C00P C 0.9961(3) 0.69538(13) 0.8833(3) 0.0369(5) Uani 1 1 d . . . . .
H00P H 1.064611 0.661506 0.874122 0.044 Uiso 1 1 calc R U . . .
C00Q C 0.7148(3) 0.60864(17) 0.3517(3) 0.0535(7) Uani 1 1 d . . . . .
H00Q H 0.738004 0.563806 0.388370 0.064 Uiso 1 1 calc R U . . .
C00R C 0.3644(4) 0.40531(16) 0.5232(3) 0.0530(7) Uani 1 1 d . . . . .
C00S C 0.7107(3) 0.62357(15) 0.8408(2) 0.0399(5) Uani 1 1 d . . . . .
H00S H 0.657878 0.664275 0.851525 0.048 Uiso 1 1 calc R U . . .
C00T C 0.4598(3) 0.40226(13) 0.2017(3) 0.0383(5) Uani 1 1 d . . . . .
C00U C 0.1024(3) 0.47352(15) 0.2840(3) 0.0466(6) Uani 1 1 d . . . . .
H00C H 0.041277 0.432775 0.238821 0.056 Uiso 1 1 calc R U . . .
H00D H 0.047722 0.513826 0.228252 0.056 Uiso 1 1 calc R U . . .
C00V C 0.7136(3) 0.30742(17) 0.2818(3) 0.0538(7) Uani 1 1 d . . . . .
C00W C 1.1909(4) 0.73248(19) 1.1926(3) 0.0587(8) Uani 1 1 d . . . . .
H00M H 1.286696 0.726738 1.281119 0.070 Uiso 1 1 calc R U . . .
H00O H 1.128915 0.764869 1.213373 0.070 Uiso 1 1 calc R U . . .
C00X C 0.3436(3) 0.40342(13) 0.3690(3) 0.0403(5) Uani 1 1 d . . . . .
H00X H 0.279941 0.363061 0.320923 0.048 Uiso 1 1 calc R U . . .
C00Y C 0.2550(3) 0.46776(13) 0.2845(3) 0.0391(5) Uani 1 1 d . . . . .
H00Y H 0.315047 0.507952 0.338793 0.047 Uiso 1 1 calc R U . . .
C00Z C 0.6165(3) 0.72256(16) 0.3574(3) 0.0494(6) Uani 1 1 d . . . . .
H00Z H 0.574652 0.753529 0.397432 0.059 Uiso 1 1 calc R U . . .
C010 C 0.7432(4) 0.6294(2) 0.2405(3) 0.0694(10) Uani 1 1 d . . . . .
H010 H 0.786237 0.598545 0.201309 0.083 Uiso 1 1 calc R U . . .
C011 C 0.8370(4) 0.3158(2) 0.4186(4) 0.0757(10) Uani 1 1 d . . . . .
H011 H 0.868066 0.359586 0.459228 0.091 Uiso 1 1 calc R U . . .
C012 C 0.7617(4) 0.50194(17) 0.8815(3) 0.0632(9) Uani 1 1 d . . . . .
H01L H 0.740786 0.468720 0.804251 0.076 Uiso 1 1 calc R U . . .
H01M H 0.778560 0.477376 0.969315 0.076 Uiso 1 1 calc R U . . .
C013 C 0.8996(3) 0.54852(14) 0.9088(3) 0.0459(6) Uani 1 1 d . . . . .
H013 H 1.000137 0.528311 0.970716 0.055 Uiso 1 1 calc R U . . .
C014 C 0.1296(4) 0.48002(19) 0.4410(4) 0.0640(8) Uani 1 1 d . . . . .
H01A H 0.184155 0.522711 0.482869 0.077 Uiso 1 1 calc R U . . .
H01B H 0.032256 0.482262 0.441342 0.077 Uiso 1 1 calc R U . . .
C015 C 1.2226(4) 0.7627(2) 1.0732(3) 0.0612(8) Uani 1 1 d . . . . .
H01N H 1.261604 0.809440 1.099499 0.073 Uiso 1 1 calc R U . . .
H01O H 1.299653 0.735014 1.064834 0.073 Uiso 1 1 calc R U . . .
C016 C 0.3471(4) 0.48506(17) -0.0189(4) 0.0616(8) Uani 1 1 d . . . . .
H01C H 0.427336 0.470531 -0.041181 0.074 Uiso 1 1 calc R U . . .
H01D H 0.320187 0.532759 -0.049426 0.074 Uiso 1 1 calc R U . . .
C017 C 0.2072(4) 0.43727(19) -0.0920(3) 0.0586(8) Uani 1 1 d . . . . .
H01E H 0.225621 0.399313 -0.142935 0.070 Uiso 1 1 calc R U . . .
H01F H 0.117518 0.462640 -0.159967 0.070 Uiso 1 1 calc R U . . .
C018 C 0.6667(4) 0.24337(18) 0.2218(4) 0.0641(8) Uani 1 1 d . . . . .
H018 H 0.583805 0.238592 0.129459 0.077 Uiso 1 1 calc R U . . .
C019 C 0.6457(4) 0.7427(2) 0.2440(3) 0.0655(9) Uani 1 1 d . . . . .
H019 H 0.623351 0.787566 0.207269 0.079 Uiso 1 1 calc R U . . .
C01A C 0.2209(5) 0.4192(2) 0.5340(4) 0.0769(11) Uani 1 1 d . . . . .
H01G H 0.247647 0.428458 0.635025 0.092 Uiso 1 1 calc R U . . .
H01H H 0.157441 0.378111 0.503928 0.092 Uiso 1 1 calc R U . . .
C01B C 0.7081(4) 0.6959(2) 0.1865(3) 0.0718(11) Uani 1 1 d . . . . .
H01P H 0.726675 0.709327 0.110287 0.086 Uiso 1 1 calc R U . . .
C01C C 0.7449(6) 0.1852(2) 0.3012(6) 0.0923(14) Uani 1 1 d . . . . .
H01I H 0.712764 0.141135 0.262867 0.111 Uiso 1 1 calc R U . . .
C01D C 0.8683(6) 0.1928(3) 0.4347(6) 0.1000(17) Uani 1 1 d . . . . .
H01J H 0.922071 0.153909 0.485802 0.120 Uiso 1 1 calc R U . . .
C01E C 0.9133(5) 0.2563(3) 0.4937(5) 0.0972(16) Uani 1 1 d . . . . .
H01K H 0.996629 0.260412 0.585991 0.117 Uiso 1 1 calc R U . . .


_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
S01 O005 1.432(2) . ?
S01 O008 1.434(2) . ?
S01 C00T 1.807(2) . ?
S01 C00V 1.779(3) . ?
S002 O00A 1.430(2) . ?
S002 O00C 1.434(2) . ?
S002 C00F 1.794(2) . ?
S002 C00L 1.768(3) . ?
O003 C00E 1.209(3) . ?
O004 C00H 1.203(3) . ?
N006 C00D 1.466(3) . ?
N006 C00S 1.484(3) . ?
N006 C013 1.478(3) . ?
N007 C00K 1.480(3) . ?
N007 C00N 1.483(3) . ?
N007 C00Y 1.474(3) . ?
O009 C00G 1.206(3) . ?
O00B C00R 1.210(4) . ?
C00D H00E 0.9800 . ?
C00D C00M 1.519(3) . ?
C00D C00P 1.549(3) . ?
C00E C00K 1.519(4) . ?
C00E C00T 1.528(4) . ?
C00F C00G 1.535(4) . ?
C00F C00I 1.545(3) . ?
C00F C00S 1.566(3) . ?
C00G C013 1.529(3) . ?
C00H C00P 1.508(4) . ?
C00H C015 1.512(4) . ?
C00I H00F 0.9700 . ?
C00I H00G 0.9700 . ?
C00I C00P 1.525(3) . ?
C00J H00A 0.9700 . ?
C00J H00B 0.9700 . ?
C00J C00T 1.540(3) . ?
C00J C00X 1.526(3) . ?
C00K H00K 0.9800 . ?
C00K C017 1.549(4) . ?
C00L C00Q 1.387(4) . ?
C00L C00Z 1.383(4) . ?
C00M H00H 0.9700 . ?
C00M H00I 0.9700 . ?
C00M C00W 1.525(4) . ?
C00N H00N 0.9800 . ?
C00N C00T 1.567(3) . ?
C00N C016 1.528(4) . ?
C00O H00J 0.9700 . ?
C00O H00L 0.9700 . ?
C00O C00S 1.529(4) . ?
C00O C012 1.540(5) . ?
C00P H00P 0.9800 . ?
C00Q H00Q 0.9300 . ?
C00Q C010 1.371(4) . ?
C00R C00X 1.515(3) . ?
C00R C01A 1.506(5) . ?
C00S H00S 0.9800 . ?
C00U H00C 0.9700 . ?
C00U H00D 0.9700 . ?
C00U C00Y 1.517(4) . ?
C00U C014 1.526(4) . ?
C00V C011 1.383(5) . ?
C00V C018 1.365(5) . ?
C00W H00M 0.9700 . ?
C00W H00O 0.9700 . ?
C00W C015 1.530(4) . ?
C00X H00X 0.9800 . ?
C00X C00Y 1.537(4) . ?
C00Y H00Y 0.9800 . ?
C00Z H00Z 0.9300 . ?
C00Z C019 1.393(4) . ?
C010 H010 0.9300 . ?
C010 C01B 1.378(6) . ?
C011 H011 0.9300 . ?
C011 C01E 1.397(7) . ?
C012 H01L 0.9700 . ?
C012 H01M 0.9700 . ?
C012 C013 1.549(4) . ?
C013 H013 0.9800 . ?
C014 H01A 0.9700 . ?
C014 H01B 0.9700 . ?
C014 C01A 1.520(5) . ?
C015 H01N 0.9700 . ?
C015 H01O 0.9700 . ?
C016 H01C 0.9700 . ?
C016 H01D 0.9700 . ?
C016 C017 1.539(5) . ?
C017 H01E 0.9700 . ?
C017 H01F 0.9700 . ?
C018 H018 0.9300 . ?
C018 C01C 1.394(5) . ?
C019 H019 0.9300 . ?
C019 C01B 1.381(6) . ?
C01A H01G 0.9700 . ?
C01A H01H 0.9700 . ?
C01B H01P 0.9300 . ?
C01C H01I 0.9300 . ?
C01C C01D 1.360(7) . ?
C01D H01J 0.9300 . ?
C01D C01E 1.349(8) . ?
C01E H01K 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
O005 S01 O008 119.34(15) . . ?
O005 S01 C00T 107.75(12) . . ?
O005 S01 C00V 107.28(14) . . ?
O008 S01 C00T 105.38(13) . . ?
O008 S01 C00V 108.48(15) . . ?
C00V S01 C00T 108.17(12) . . ?
O00A S002 O00C 119.45(17) . . ?
O00A S002 C00F 105.84(12) . . ?
O00A S002 C00L 107.55(13) . . ?
O00C S002 C00F 107.73(14) . . ?
O00C S002 C00L 107.06(14) . . ?
C00L S002 C00F 108.90(11) . . ?
C00D N006 C00S 112.74(18) . . ?
C00D N006 C013 119.3(2) . . ?
C013 N006 C00S 96.41(19) . . ?
C00K N007 C00N 96.19(19) . . ?
C00Y N007 C00K 119.3(2) . . ?
C00Y N007 C00N 112.4(2) . . ?
N006 C00D H00E 106.1 . . ?
N006 C00D C00M 113.8(2) . . ?
N006 C00D C00P 113.24(19) . . ?
C00M C00D H00E 106.1 . . ?
C00M C00D C00P 110.86(19) . . ?
C00P C00D H00E 106.1 . . ?
O003 C00E C00K 128.2(2) . . ?
O003 C00E C00T 127.2(2) . . ?
C00K C00E C00T 104.6(2) . . ?
C00G C00F S002 115.19(17) . . ?
C00G C00F C00I 107.68(19) . . ?
C00G C00F C00S 100.02(19) . . ?
C00I C00F S002 111.52(16) . . ?
C00I C00F C00S 110.08(19) . . ?
C00S C00F S002 111.72(16) . . ?
O009 C00G C00F 126.9(2) . . ?
O009 C00G C013 129.0(3) . . ?
C013 C00G C00F 104.1(2) . . ?
O004 C00H C00P 122.2(2) . . ?
O004 C00H C015 122.9(3) . . ?
C00P C00H C015 114.8(2) . . ?
C00F C00I H00F 109.8 . . ?
C00F C00I H00G 109.8 . . ?
H00F C00I H00G 108.2 . . ?
C00P C00I C00F 109.59(19) . . ?
C00P C00I H00F 109.8 . . ?
C00P C00I H00G 109.8 . . ?
H00A C00J H00B 108.3 . . ?
C00T C00J H00A 109.9 . . ?
C00T C00J H00B 109.9 . . ?
C00X C00J H00A 109.9 . . ?
C00X C00J H00B 109.9 . . ?
C00X C00J C00T 108.90(19) . . ?
N007 C00K C00E 104.8(2) . . ?
N007 C00K H00K 115.8 . . ?
N007 C00K C017 101.0(2) . . ?
C00E C00K H00K 115.8 . . ?
C00E C00K C017 101.7(2) . . ?
C017 C00K H00K 115.8 . . ?
C00Q C00L S002 119.5(2) . . ?
C00Z C00L S002 118.6(2) . . ?
C00Z C00L C00Q 121.7(3) . . ?
C00D C00M H00H 109.9 . . ?
C00D C00M H00I 109.9 . . ?
C00D C00M C00W 109.1(2) . . ?
H00H C00M H00I 108.3 . . ?
C00W C00M H00H 109.9 . . ?
C00W C00M H00I 109.9 . . ?
N007 C00N H00N 113.9 . . ?
N007 C00N C00T 100.66(19) . . ?
N007 C00N C016 100.1(2) . . ?
C00T C00N H00N 113.9 . . ?
C016 C00N H00N 113.9 . . ?
C016 C00N C00T 112.8(2) . . ?
H00J C00O H00L 109.1 . . ?
C00S C00O H00J 111.2 . . ?
C00S C00O H00L 111.2 . . ?
C00S C00O C012 102.8(2) . . ?
C012 C00O H00J 111.2 . . ?
C012 C00O H00L 111.2 . . ?
C00D C00P H00P 108.1 . . ?
C00H C00P C00D 107.8(2) . . ?
C00H C00P C00I 113.7(2) . . ?
C00H C00P H00P 108.1 . . ?
C00I C00P C00D 110.78(19) . . ?
C00I C00P H00P 108.1 . . ?
C00L C00Q H00Q 120.5 . . ?
C010 C00Q C00L 119.1(3) . . ?
C010 C00Q H00Q 120.5 . . ?
O00B C00R C00X 122.1(3) . . ?
O00B C00R C01A 123.1(3) . . ?
C01A C00R C00X 114.7(3) . . ?
N006 C00S C00F 100.39(18) . . ?
N006 C00S C00O 100.0(2) . . ?
N006 C00S H00S 113.8 . . ?
C00F C00S H00S 113.8 . . ?
C00O C00S C00F 113.5(2) . . ?
C00O C00S H00S 113.8 . . ?
C00E C00T S01 114.04(17) . . ?
C00E C00T C00J 107.52(19) . . ?
C00E C00T C00N 99.7(2) . . ?
C00J C00T S01 112.67(17) . . ?
C00J C00T C00N 110.4(2) . . ?
C00N C00T S01 111.73(16) . . ?
H00C C00U H00D 108.3 . . ?
C00Y C00U H00C 109.9 . . ?
C00Y C00U H00D 109.9 . . ?
C00Y C00U C014 109.0(2) . . ?
C014 C00U H00C 109.9 . . ?
C014 C00U H00D 109.9 . . ?
C011 C00V S01 118.9(3) . . ?
C018 C00V S01 119.4(2) . . ?
C018 C00V C011 121.6(3) . . ?
C00M C00W H00M 109.1 . . ?
C00M C00W H00O 109.1 . . ?
C00M C00W C015 112.5(3) . . ?
H00M C00W H00O 107.8 . . ?
C015 C00W H00M 109.1 . . ?
C015 C00W H00O 109.1 . . ?
C00J C00X H00X 107.0 . . ?
C00J C00X C00Y 111.9(2) . . ?
C00R C00X C00J 113.7(2) . . ?
C00R C00X H00X 107.0 . . ?
C00R C00X C00Y 109.9(2) . . ?
C00Y C00X H00X 107.0 . . ?
N007 C00Y C00U 113.7(2) . . ?
N007 C00Y C00X 112.21(19) . . ?
N007 C00Y H00Y 106.3 . . ?
C00U C00Y C00X 111.4(2) . . ?
C00U C00Y H00Y 106.3 . . ?
C00X C00Y H00Y 106.3 . . ?
C00L C00Z H00Z 120.8 . . ?
C00L C00Z C019 118.5(3) . . ?
C019 C00Z H00Z 120.8 . . ?
C00Q C010 H010 120.0 . . ?
C00Q C010 C01B 120.1(3) . . ?
C01B C010 H010 120.0 . . ?
C00V C011 H011 121.2 . . ?
C00V C011 C01E 117.6(4) . . ?
C01E C011 H011 121.2 . . ?
C00O C012 H01L 111.3 . . ?
C00O C012 H01M 111.3 . . ?
C00O C012 C013 102.3(2) . . ?
H01L C012 H01M 109.2 . . ?
C013 C012 H01L 111.3 . . ?
C013 C012 H01M 111.3 . . ?
N006 C013 C00G 104.6(2) . . ?
N006 C013 C012 99.9(2) . . ?
N006 C013 H013 115.5 . . ?
C00G C013 C012 103.9(2) . . ?
C00G C013 H013 115.5 . . ?
C012 C013 H013 115.5 . . ?
C00U C014 H01A 109.3 . . ?
C00U C014 H01B 109.3 . . ?
H01A C014 H01B 108.0 . . ?
C01A C014 C00U 111.6(3) . . ?
C01A C014 H01A 109.3 . . ?
C01A C014 H01B 109.3 . . ?
C00H C015 C00W 110.7(2) . . ?
C00H C015 H01N 109.5 . . ?
C00H C015 H01O 109.5 . . ?
C00W C015 H01N 109.5 . . ?
C00W C015 H01O 109.5 . . ?
H01N C015 H01O 108.1 . . ?
C00N C016 H01C 111.2 . . ?
C00N C016 H01D 111.2 . . ?
C00N C016 C017 102.8(2) . . ?
H01C C016 H01D 109.1 . . ?
C017 C016 H01C 111.2 . . ?
C017 C016 H01D 111.2 . . ?
C00K C017 H01E 111.3 . . ?
C00K C017 H01F 111.3 . . ?
C016 C017 C00K 102.1(2) . . ?
C016 C017 H01E 111.3 . . ?
C016 C017 H01F 111.3 . . ?
H01E C017 H01F 109.2 . . ?
C00V C018 H018 120.5 . . ?
C00V C018 C01C 119.0(4) . . ?
C01C C018 H018 120.5 . . ?
C00Z C019 H019 120.2 . . ?
C01B C019 C00Z 119.7(3) . . ?
C01B C019 H019 120.2 . . ?
C00R C01A C014 113.2(3) . . ?
C00R C01A H01G 108.9 . . ?
C00R C01A H01H 108.9 . . ?
C014 C01A H01G 108.9 . . ?
C014 C01A H01H 108.9 . . ?
H01G C01A H01H 107.8 . . ?
C010 C01B C019 121.0(3) . . ?
C010 C01B H01P 119.5 . . ?
C019 C01B H01P 119.5 . . ?
C018 C01C H01I 120.0 . . ?
C01D C01C C018 120.1(5) . . ?
C01D C01C H01I 120.0 . . ?
C01C C01D H01J 119.7 . . ?
C01E C01D C01C 120.6(4) . . ?
C01E C01D H01J 119.7 . . ?
C011 C01E H01K 119.4 . . ?
C01D C01E C011 121.2(4) . . ?
C01D C01E H01K 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S01 C00V C011 C01E -174.7(3) . . . . ?
S01 C00V C018 C01C 175.5(3) . . . . ?
S002 C00F C00G O009 48.3(4) . . . . ?
S002 C00F C00G C013 -132.95(19) . . . . ?
S002 C00F C00I C00P -173.28(16) . . . . ?
S002 C00F C00S N006 166.45(17) . . . . ?
S002 C00F C00S C00O 60.7(3) . . . . ?
S002 C00L C00Q C010 173.6(2) . . . . ?
S002 C00L C00Z C019 -173.5(2) . . . . ?
O003 C00E C00K N007 158.4(2) . . . . ?
O003 C00E C00K C017 -96.8(3) . . . . ?
O003 C00E C00T S01 47.4(3) . . . . ?
O003 C00E C00T C00J -78.3(3) . . . . ?
O003 C00E C00T C00N 166.6(2) . . . . ?
O004 C00H C00P C00D -121.9(3) . . . . ?
O004 C00H C00P C00I 1.3(4) . . . . ?
O004 C00H C015 C00W 125.3(3) . . . . ?
O005 S01 C00T C00E 34.6(2) . . . . ?
O005 S01 C00T C00J 157.58(19) . . . . ?
O005 S01 C00T C00N -77.5(2) . . . . ?
O005 S01 C00V C011 147.1(2) . . . . ?
O005 S01 C00V C018 -28.2(3) . . . . ?
N006 C00D C00M C00W -170.2(2) . . . . ?
N006 C00D C00P C00H 171.2(2) . . . . ?
N006 C00D C00P C00I 46.2(3) . . . . ?
N007 C00K C017 C016 32.6(3) . . . . ?
N007 C00N C00T S01 164.97(17) . . . . ?
N007 C00N C00T C00E 44.1(2) . . . . ?
N007 C00N C00T C00J -68.8(2) . . . . ?
N007 C00N C016 C017 -37.9(3) . . . . ?
O008 S01 C00T C00E 163.08(19) . . . . ?
O008 S01 C00T C00J -74.0(2) . . . . ?
O008 S01 C00T C00N 51.0(2) . . . . ?
O008 S01 C00V C011 16.9(3) . . . . ?
O008 S01 C00V C018 -158.4(2) . . . . ?
O009 C00G C013 N006 156.6(3) . . . . ?
O009 C00G C013 C012 -99.1(4) . . . . ?
O00A S002 C00F C00G 164.29(19) . . . . ?
O00A S002 C00F C00I -72.61(19) . . . . ?
O00A S002 C00F C00S 51.1(2) . . . . ?
O00A S002 C00L C00Q -160.0(2) . . . . ?
O00A S002 C00L C00Z 14.3(3) . . . . ?
O00B C00R C00X C00J -6.4(4) . . . . ?
O00B C00R C00X C00Y -132.6(3) . . . . ?
O00B C00R C01A C014 134.6(3) . . . . ?
O00C S002 C00F C00G 35.4(2) . . . . ?
O00C S002 C00F C00I 158.55(19) . . . . ?
O00C S002 C00F C00S -77.8(2) . . . . ?
O00C S002 C00L C00Q -30.5(3) . . . . ?
O00C S002 C00L C00Z 143.8(2) . . . . ?
C00D N006 C00S C00F 67.9(2) . . . . ?
C00D N006 C00S C00O -175.8(2) . . . . ?
C00D N006 C013 C00G -71.0(3) . . . . ?
C00D N006 C013 C012 -178.39(19) . . . . ?
C00D C00M C00W C015 -56.4(3) . . . . ?
C00E C00K C017 C016 -75.2(3) . . . . ?
C00F S002 C00L C00Q 85.7(2) . . . . ?
C00F S002 C00L C00Z -100.0(2) . . . . ?
C00F C00G C013 N006 -22.2(3) . . . . ?
C00F C00G C013 C012 82.2(3) . . . . ?
C00F C00I C00P C00D -47.2(3) . . . . ?
C00F C00I C00P C00H -168.8(2) . . . . ?
C00G C00F C00I C00P -46.0(2) . . . . ?
C00G C00F C00S N006 44.1(2) . . . . ?
C00G C00F C00S C00O -61.7(3) . . . . ?
C00I C00F C00G O009 -76.9(3) . . . . ?
C00I C00F C00G C013 101.9(2) . . . . ?
C00I C00F C00S N006 -69.1(2) . . . . ?
C00I C00F C00S C00O -174.8(2) . . . . ?
C00J C00X C00Y N007 47.4(3) . . . . ?
C00J C00X C00Y C00U 176.1(2) . . . . ?
C00K N007 C00N C00T -57.2(2) . . . . ?
C00K N007 C00N C016 58.5(2) . . . . ?
C00K N007 C00Y C00U -76.8(3) . . . . ?
C00K N007 C00Y C00X 50.8(3) . . . . ?
C00K C00E C00T S01 -132.44(18) . . . . ?
C00K C00E C00T C00J 101.9(2) . . . . ?
C00K C00E C00T C00N -13.3(2) . . . . ?
C00L S002 C00F C00G -80.3(2) . . . . ?
C00L S002 C00F C00I 42.8(2) . . . . ?
C00L S002 C00F C00S 166.43(19) . . . . ?
C00L C00Q C010 C01B -0.2(5) . . . . ?
C00L C00Z C019 C01B -0.1(4) . . . . ?
C00M C00D C00P C00H -59.5(3) . . . . ?
C00M C00D C00P C00I 175.5(2) . . . . ?
C00M C00W C015 C00H 51.4(4) . . . . ?
C00N N007 C00K C00E 49.0(2) . . . . ?
C00N N007 C00K C017 -56.4(2) . . . . ?
C00N N007 C00Y C00U 171.8(2) . . . . ?
C00N N007 C00Y C00X -60.7(3) . . . . ?
C00N C016 C017 C00K 3.3(3) . . . . ?
C00O C012 C013 N006 34.8(3) . . . . ?
C00O C012 C013 C00G -73.1(3) . . . . ?
C00P C00D C00M C00W 60.8(3) . . . . ?
C00P C00H C015 C00W -52.1(4) . . . . ?
C00Q C00L C00Z C019 0.7(4) . . . . ?
C00Q C010 C01B C019 0.7(5) . . . . ?
C00R C00X C00Y N007 174.7(2) . . . . ?
C00R C00X C00Y C00U -56.6(3) . . . . ?
C00S N006 C00D C00M 172.2(2) . . . . ?
C00S N006 C00D C00P -60.0(3) . . . . ?
C00S N006 C013 C00G 49.6(2) . . . . ?
C00S N006 C013 C012 -57.8(2) . . . . ?
C00S C00F C00G O009 168.2(3) . . . . ?
C00S C00F C00G C013 -13.1(2) . . . . ?
C00S C00F C00I C00P 62.1(2) . . . . ?
C00S C00O C012 C013 1.0(3) . . . . ?
C00T S01 C00V C011 -96.9(3) . . . . ?
C00T S01 C00V C018 87.8(2) . . . . ?
C00T C00E C00K N007 -21.7(2) . . . . ?
C00T C00E C00K C017 83.1(2) . . . . ?
C00T C00J C00X C00R -173.1(2) . . . . ?
C00T C00J C00X C00Y -47.8(3) . . . . ?
C00T C00N C016 C017 68.3(3) . . . . ?
C00U C014 C01A C00R 50.8(4) . . . . ?
C00V S01 C00T C00E -81.0(2) . . . . ?
C00V S01 C00T C00J 41.9(2) . . . . ?
C00V S01 C00T C00N 166.8(2) . . . . ?
C00V C011 C01E C01D 0.1(6) . . . . ?
C00V C018 C01C C01D -1.6(5) . . . . ?
C00X C00J C00T S01 -173.06(17) . . . . ?
C00X C00J C00T C00E -46.6(3) . . . . ?
C00X C00J C00T C00N 61.3(3) . . . . ?
C00X C00R C01A C014 -47.6(4) . . . . ?
C00Y N007 C00K C00E -71.1(3) . . . . ?
C00Y N007 C00K C017 -176.5(2) . . . . ?
C00Y N007 C00N C00T 68.1(2) . . . . ?
C00Y N007 C00N C016 -176.1(2) . . . . ?
C00Y C00U C014 C01A -57.2(4) . . . . ?
C00Z C00L C00Q C010 -0.5(4) . . . . ?
C00Z C019 C01B C010 -0.6(5) . . . . ?
C011 C00V C018 C01C 0.3(5) . . . . ?
C012 C00O C00S N006 -36.2(3) . . . . ?
C012 C00O C00S C00F 69.8(3) . . . . ?
C013 N006 C00D C00M -75.9(3) . . . . ?
C013 N006 C00D C00P 52.0(3) . . . . ?
C013 N006 C00S C00F -57.7(2) . . . . ?
C013 N006 C00S C00O 58.7(2) . . . . ?
C014 C00U C00Y N007 -171.2(2) . . . . ?
C014 C00U C00Y C00X 60.8(3) . . . . ?
C015 C00H C00P C00D 55.5(3) . . . . ?
C015 C00H C00P C00I 178.8(2) . . . . ?
C016 C00N C00T S01 59.1(3) . . . . ?
C016 C00N C00T C00E -61.8(3) . . . . ?
C016 C00N C00T C00J -174.7(2) . . . . ?
C018 C00V C011 C01E 0.4(5) . . . . ?
C018 C01C C01D C01E 2.1(7) . . . . ?
C01A C00R C00X C00J 175.9(3) . . . . ?
C01A C00R C00X C00Y 49.6(4) . . . . ?
C01C C01D C01E C011 -1.3(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.124
_oxdiff_exptl_absorpt_empirical_full_min 0.856
####################################################################### 
# 
# 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_dbu-trans_auto
_database_code_depnum_ccdc_archive 'CCDC 2546665'
loop_
_audit_author_name
_audit_author_address
'sushil kumar ranjan'
;banaras hindu university
India
;
_audit_update_record             
;
2026-04-16 deposited with the CCDC.	2026-06-19 downloaded from the CCDC.
;
_audit_creation_date             2026-04-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H21 N O4 S'
_chemical_formula_sum            'C19 H21 N O4 S'
_chemical_formula_weight         359.43
_chemical_absolute_configuration ad
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           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                   6.16170(10)
_cell_length_b                   11.2010(2)
_cell_length_c                   25.0765(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1730.71(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11772
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.9360
_cell_measurement_theta_min      4.3030
_shelx_estimated_absorpt_T_max   0.604
_shelx_estimated_absorpt_T_min   0.561
_exptl_absorpt_coefficient_mu    1.868
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.105a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'yellowish orange'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            18837
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.191
_diffrn_reflns_theta_min         3.525
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00  -7.00   0.50    1.34    --  -40.83 118.00 -46.00  154
  2  ω    -84.00  -7.00   0.50    1.34    --  -40.83 118.00 -46.00  154
  3  ω   -110.00 -49.00   0.50    1.34    --  -40.83-161.00  75.00  122
  4  ω     29.00  84.00   0.50    1.34    --   40.83-118.00-133.00  110
  5  ω   -142.00 -49.00   0.50    5.37    --  -82.50-161.00  75.00  186
  6  ω   -146.00 -77.00   0.50    5.37    --  -82.50-118.00-133.00  138
  7  ω    -85.00 -19.00   0.50    5.37    --  -82.50 118.00 -46.00  132
  8  ω     32.00 110.00   0.50    5.37    --   96.04-118.00-133.00  156
  9  ω     52.00 137.00   0.50    5.37    --   96.04-161.00  75.00  170
 10  ω     52.00 137.00   0.50    5.37    --   96.04-161.00  75.00  170
 11  ω     99.00 160.00   0.50    5.37    --   96.04 118.00 -46.00  122
 12  ω   -111.00 -30.00   0.50    1.34    --  -40.83 161.00 104.00  162
 13  ω   -112.00 -22.00   0.50    1.34    --  -40.83 -21.00 -60.00  180
 14  ω   -109.00 -28.00   0.50    1.34    --  -40.83 -32.00  30.00  162
 15  ω    -28.00  31.00   0.50    1.34    --  -40.83  21.00  60.00  118
 16  ω    -28.00  31.00   0.50    1.34    --  -40.83  21.00 -30.00  118
 17  ω   -112.00 -22.00   0.50    1.34    --  -40.83 -21.00 -60.00  180
 18  ω    -27.00  37.00   0.50    1.34    --   40.83 -32.00-180.00  128
 19  ω     52.00 113.00   0.50    1.34    --   40.83-161.00  75.00  122
 20  ω   -151.00 -61.00   0.50    5.37    --  -82.50 -59.00 -90.00  180
 21  ω    -47.00 -15.00   0.50    5.37    --  -82.50  42.00 -30.00   64
 22  ω    -47.00 -15.00   0.50    5.37    --  -82.50  42.00   0.00   64
 23  ω    -47.00 -15.00   0.50    5.37    --  -82.50  42.00 -60.00   64
 24  ω    -47.00 -15.00   0.50    5.37    --  -82.50  42.00-150.00   64
 25  ω     28.00  83.00   0.50    5.37    --   96.04 -68.00 -60.00  110
 26  ω     81.00 166.00   0.50    5.37    --   96.04  25.00 -30.00  170
 27  ω     27.00 105.00   0.50    5.37    --   96.04 -77.00  90.00  156
 28  ω     28.00  83.00   0.50    5.37    --   96.04 -68.00 -90.00  110
 29  ω     28.00  83.00   0.50    5.37    --   96.04 -68.00-120.00  110
 30  ω     29.00  57.00   0.50    5.37    --   96.04 -50.00 -90.00   56
 31  ω     99.00 160.00   0.50    5.37    --   96.04 117.00 -60.00  122
 32  ω     23.00 106.00   0.50    5.37    --   96.04 -96.00-120.00  166
 33  ω     74.00 163.00   0.50    5.37    --   96.04  59.00 120.00  178
 34  ω     74.00 163.00   0.50    5.37    --   96.04  59.00 120.00  178
 35  ω     79.00 162.00   0.50    5.37    --   96.04  42.00-120.00  166
 36  ω     29.00  57.00   0.50    5.37    --   96.04 -50.00   0.00   56
 37  ω     29.00  57.00   0.50    5.37    --   96.04 -50.00 -60.00   56
 38  ω    105.00 170.00   0.50    5.37    --   96.04  96.00-150.00  130
 39  ω     99.00 160.00   0.50    5.37    --   96.04 117.00-150.00  122
 40  ω    105.00 170.00   0.50    5.37    --   96.04  96.00   0.00  130
 41  ω   -108.00 -17.00   0.50    1.34    --  -40.83 -65.00 -60.00  182
 42  ω   -109.00 -14.00   0.50    1.34    --  -40.83 -77.00 120.00  190
 43  ω   -109.00 -14.00   0.50    1.34    --  -40.83 -77.00-120.00  190
 44  ω   -109.00 -14.00   0.50    1.34    --  -40.83 -77.00  30.00  190
 45  ω   -108.00 -17.00   0.50    1.34    --  -40.83 -65.00-180.00  182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0042328000
_diffrn_orient_matrix_UB_12      -0.0018931000
_diffrn_orient_matrix_UB_13      -0.0614165000
_diffrn_orient_matrix_UB_21      -0.0377871000
_diffrn_orient_matrix_UB_22      0.1359548000
_diffrn_orient_matrix_UB_23      -0.0006892000
_diffrn_orient_matrix_UB_31      0.2471047000
_diffrn_orient_matrix_UB_32      0.0207970000
_diffrn_orient_matrix_UB_33      -0.0011954000
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.681
_reflns_Friedel_fraction_full    0.970
_reflns_Friedel_fraction_max     0.960
_reflns_number_gt                2868
_reflns_number_total             3101
_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 1.171.44.105a (Rigaku OD, 2025)'
_computing_data_collection       'CrysAlisPro 1.171.44.105a (Rigaku OD, 2025)'
_computing_data_reduction        'CrysAlisPro 1.171.44.105a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.137
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details 
;
 Flack x determined using 1076 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.014(9)
_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     226
_refine_ls_number_reflns         3101
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0319
_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)+(0.0355P)²+0.3490P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0784
_refine_special_details          ?
_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:
 C13(H13), C7(H7), C12(H12), C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C10(H10A,H10B), C11(H11A,H11B), C18(H18A,H18B), C17(H17A,H17B),
 C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C2(H2), C4(H4), C3(H3)
;
_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 0.21602(12) 0.49244(6) 0.44277(3) 0.04336(18) Uani 1 1 d . . . . .
O4 O 0.7502(3) 0.6499(2) 0.29383(9) 0.0557(6) Uani 1 1 d . . . . .
N1 N 0.3598(3) 0.80363(18) 0.37127(8) 0.0339(5) Uani 1 1 d . . . . .
O3 O 0.2809(4) 0.5326(2) 0.22862(8) 0.0597(6) Uani 1 1 d . . . . .
O2 O -0.0110(3) 0.5085(2) 0.43288(10) 0.0651(6) Uani 1 1 d . . . . .
O1 O 0.2987(4) 0.51912(19) 0.49493(8) 0.0609(6) Uani 1 1 d . . . . .
C14 C 0.3542(4) 0.6614(2) 0.30203(10) 0.0335(6) Uani 1 1 d . . . . .
C13 C 0.2335(4) 0.7722(2) 0.32333(10) 0.0344(5) Uani 1 1 d . . . . .
H13 H 0.085888 0.749595 0.333825 0.041 Uiso 1 1 calc R U . . .
C009 C 0.5925(4) 0.6959(2) 0.31334(10) 0.0369(6) Uani 1 1 d . . . . .
C7 C 0.3651(5) 0.5827(2) 0.39650(10) 0.0348(6) Uani 1 1 d . . . . .
H7 H 0.518574 0.561124 0.400030 0.042 Uiso 1 1 calc R U . . .
C12 C 0.5899(4) 0.7954(2) 0.35551(11) 0.0371(6) Uani 1 1 d . . . . .
H12 H 0.637983 0.870956 0.339719 0.045 Uiso 1 1 calc R U . . .
C15 C 0.3130(4) 0.6335(3) 0.24389(11) 0.0423(6) Uani 1 1 d . . . . .
C1 C 0.2834(5) 0.3432(2) 0.42742(10) 0.0420(6) Uani 1 1 d . . . . .
C9 C 0.3415(4) 0.7159(2) 0.41503(10) 0.0347(6) Uani 1 1 d . . . . .
H9 H 0.205852 0.727326 0.434789 0.042 Uiso 1 1 calc R U . . .
C8 C 0.2978(5) 0.5559(2) 0.33860(10) 0.0385(6) Uani 1 1 d . . . . .
H8A H 0.372117 0.484762 0.326238 0.046 Uiso 1 1 calc R U . . .
H8B H 0.142829 0.540866 0.337160 0.046 Uiso 1 1 calc R U . . .
C10 C 0.5355(5) 0.7505(3) 0.44908(12) 0.0447(7) Uani 1 1 d . . . . .
H10A H 0.574175 0.686968 0.473575 0.054 Uiso 1 1 calc R U . . .
H10B H 0.506749 0.822768 0.469196 0.054 Uiso 1 1 calc R U . . .
C11 C 0.7150(5) 0.7708(3) 0.40742(11) 0.0450(6) Uani 1 1 d . . . . .
H11A H 0.805232 0.838375 0.417057 0.054 Uiso 1 1 calc R U . . .
H11B H 0.805963 0.700512 0.403882 0.054 Uiso 1 1 calc R U . . .
C6 C 0.4814(6) 0.2989(3) 0.44395(13) 0.0561(8) Uani 1 1 d . . . . .
H6 H 0.581457 0.347973 0.461007 0.067 Uiso 1 1 calc R U . . .
C18 C 0.2233(5) 0.8757(3) 0.28412(11) 0.0483(7) Uani 1 1 d . . . . .
H18A H 0.364757 0.913368 0.281989 0.058 Uiso 1 1 calc R U . . .
H18B H 0.120652 0.934654 0.297028 0.058 Uiso 1 1 calc R U . . .
C17 C 0.1550(6) 0.8346(3) 0.22878(13) 0.0574(9) Uani 1 1 d . . . . .
H17A H 0.153924 0.902350 0.204683 0.069 Uiso 1 1 calc R U . . .
H17B H 0.009051 0.802301 0.230297 0.069 Uiso 1 1 calc R U . . .
C16 C 0.3097(6) 0.7397(3) 0.20767(12) 0.0603(9) Uani 1 1 d . . . . .
H16A H 0.264107 0.715273 0.172294 0.072 Uiso 1 1 calc R U . . .
H16B H 0.454680 0.772877 0.204952 0.072 Uiso 1 1 calc R U . . .
C5 C 0.5274(8) 0.1800(3) 0.43454(15) 0.0735(12) Uani 1 1 d . . . . .
H5 H 0.660072 0.148298 0.445173 0.088 Uiso 1 1 calc R U . . .
C2 C 0.1348(7) 0.2724(3) 0.40187(16) 0.0675(10) Uani 1 1 d . . . . .
H2 H 0.002993 0.303599 0.390382 0.081 Uiso 1 1 calc R U . . .
C4 C 0.3775(10) 0.1085(3) 0.40951(18) 0.0875(14) Uani 1 1 d . . . . .
H4 H 0.408463 0.028324 0.403483 0.105 Uiso 1 1 calc R U . . .
C3 C 0.1848(9) 0.1545(4) 0.3936(2) 0.0954(15) Uani 1 1 d . . . . .
H3 H 0.084452 0.105183 0.376782 0.114 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.432(2) . ?
S1 O1 1.435(2) . ?
S1 C7 1.792(3) . ?
S1 C1 1.765(3) . ?
O4 C009 1.204(3) . ?
N1 C13 1.475(3) . ?
N1 C12 1.475(4) . ?
N1 C9 1.478(3) . ?
O3 C15 1.209(3) . ?
C14 C13 1.543(3) . ?
C14 C009 1.545(4) . ?
C14 C15 1.513(4) . ?
C14 C8 1.535(4) . ?
C13 H13 0.9800 . ?
C13 C18 1.521(4) . ?
C009 C12 1.537(4) . ?
C7 H7 0.9800 . ?
C7 C9 1.569(3) . ?
C7 C8 1.540(4) . ?
C12 H12 0.9800 . ?
C12 C11 1.538(4) . ?
C15 C16 1.497(5) . ?
C1 C6 1.381(4) . ?
C1 C2 1.370(5) . ?
C9 H9 0.9800 . ?
C9 C10 1.520(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.538(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C6 H6 0.9300 . ?
C6 C5 1.382(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C17 1.521(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C16 1.522(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C5 H5 0.9300 . ?
C5 C4 1.374(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.372(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.355(7) . ?
C3 H3 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
O2 S1 O1 118.56(15) . . ?
O2 S1 C7 108.53(13) . . ?
O2 S1 C1 108.12(15) . . ?
O1 S1 C7 106.90(13) . . ?
O1 S1 C1 108.21(13) . . ?
C1 S1 C7 105.83(13) . . ?
C13 N1 C9 114.0(2) . . ?
C12 N1 C13 105.9(2) . . ?
C12 N1 C9 103.35(19) . . ?
C13 C14 C009 101.2(2) . . ?
C15 C14 C13 114.8(2) . . ?
C15 C14 C009 112.8(2) . . ?
C15 C14 C8 112.3(2) . . ?
C8 C14 C13 107.7(2) . . ?
C8 C14 C009 107.3(2) . . ?
N1 C13 C14 102.70(19) . . ?
N1 C13 H13 109.4 . . ?
N1 C13 C18 111.5(2) . . ?
C14 C13 H13 109.4 . . ?
C18 C13 C14 114.2(2) . . ?
C18 C13 H13 109.4 . . ?
O4 C009 C14 125.9(2) . . ?
O4 C009 C12 126.8(2) . . ?
C12 C009 C14 107.3(2) . . ?
S1 C7 H7 107.3 . . ?
C9 C7 S1 107.28(17) . . ?
C9 C7 H7 107.3 . . ?
C8 C7 S1 111.25(19) . . ?
C8 C7 H7 107.3 . . ?
C8 C7 C9 116.1(2) . . ?
N1 C12 C009 103.9(2) . . ?
N1 C12 H12 110.2 . . ?
N1 C12 C11 105.4(2) . . ?
C009 C12 H12 110.2 . . ?
C009 C12 C11 116.5(2) . . ?
C11 C12 H12 110.2 . . ?
O3 C15 C14 121.7(3) . . ?
O3 C15 C16 123.3(3) . . ?
C16 C15 C14 115.0(3) . . ?
C6 C1 S1 118.8(2) . . ?
C2 C1 S1 119.5(3) . . ?
C2 C1 C6 121.5(3) . . ?
N1 C9 C7 113.9(2) . . ?
N1 C9 H9 110.7 . . ?
N1 C9 C10 100.8(2) . . ?
C7 C9 H9 110.7 . . ?
C10 C9 C7 109.6(2) . . ?
C10 C9 H9 110.7 . . ?
C14 C8 C7 110.6(2) . . ?
C14 C8 H8A 109.5 . . ?
C14 C8 H8B 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C9 C10 H10A 111.2 . . ?
C9 C10 H10B 111.2 . . ?
C9 C10 C11 102.8(2) . . ?
H10A C10 H10B 109.1 . . ?
C11 C10 H10A 111.2 . . ?
C11 C10 H10B 111.2 . . ?
C12 C11 C10 103.9(2) . . ?
C12 C11 H11A 111.0 . . ?
C12 C11 H11B 111.0 . . ?
C10 C11 H11A 111.0 . . ?
C10 C11 H11B 111.0 . . ?
H11A C11 H11B 109.0 . . ?
C1 C6 H6 120.8 . . ?
C1 C6 C5 118.4(4) . . ?
C5 C6 H6 120.8 . . ?
C13 C18 H18A 109.3 . . ?
C13 C18 H18B 109.3 . . ?
C13 C18 C17 111.7(2) . . ?
H18A C18 H18B 107.9 . . ?
C17 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 C16 110.8(3) . . ?
H17A C17 H17B 108.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C15 C16 C17 110.6(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.1(4) . . ?
C4 C5 H5 119.9 . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.5(4) . . ?
C3 C2 H2 120.7 . . ?
C5 C4 H4 119.9 . . ?
C3 C4 C5 120.1(4) . . ?
C3 C4 H4 119.9 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(4) . . ?
C4 C3 H3 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C7 C9 N1 -152.57(17) . . . . ?
S1 C7 C9 C10 95.3(2) . . . . ?
S1 C7 C8 C14 158.05(18) . . . . ?
S1 C1 C6 C5 176.2(3) . . . . ?
S1 C1 C2 C3 -175.6(3) . . . . ?
O4 C009 C12 N1 -171.1(3) . . . . ?
O4 C009 C12 C11 -55.6(4) . . . . ?
N1 C13 C18 C17 162.9(2) . . . . ?
N1 C12 C11 C10 7.1(3) . . . . ?
N1 C9 C10 C11 -43.2(2) . . . . ?
O3 C15 C16 C17 126.6(3) . . . . ?
O2 S1 C7 C9 73.8(2) . . . . ?
O2 S1 C7 C8 -54.2(2) . . . . ?
O2 S1 C1 C6 -166.7(2) . . . . ?
O2 S1 C1 C2 10.1(3) . . . . ?
O1 S1 C7 C9 -55.2(2) . . . . ?
O1 S1 C7 C8 176.85(19) . . . . ?
O1 S1 C1 C6 -37.2(3) . . . . ?
O1 S1 C1 C2 139.6(3) . . . . ?
C14 C13 C18 C17 47.0(3) . . . . ?
C14 C009 C12 N1 6.6(3) . . . . ?
C14 C009 C12 C11 122.1(3) . . . . ?
C14 C15 C16 C17 -51.9(4) . . . . ?
C13 N1 C12 C009 -31.7(3) . . . . ?
C13 N1 C12 C11 -154.8(2) . . . . ?
C13 N1 C9 C7 45.6(3) . . . . ?
C13 N1 C9 C10 163.0(2) . . . . ?
C13 C14 C009 O4 -163.1(3) . . . . ?
C13 C14 C009 C12 19.1(3) . . . . ?
C13 C14 C15 O3 -136.7(3) . . . . ?
C13 C14 C15 C16 41.8(3) . . . . ?
C13 C14 C8 C7 -58.9(3) . . . . ?
C13 C18 C17 C16 -57.7(4) . . . . ?
C009 C14 C13 N1 -38.1(2) . . . . ?
C009 C14 C13 C18 82.8(3) . . . . ?
C009 C14 C15 O3 108.1(3) . . . . ?
C009 C14 C15 C16 -73.4(3) . . . . ?
C009 C14 C8 C7 49.3(3) . . . . ?
C009 C12 C11 C10 -107.4(3) . . . . ?
C7 S1 C1 C6 77.1(2) . . . . ?
C7 S1 C1 C2 -106.1(3) . . . . ?
C7 C9 C10 C11 77.3(3) . . . . ?
C12 N1 C13 C14 44.7(2) . . . . ?
C12 N1 C13 C18 -78.0(3) . . . . ?
C12 N1 C9 C7 -68.8(3) . . . . ?
C12 N1 C9 C10 48.5(2) . . . . ?
C15 C14 C13 N1 -159.8(2) . . . . ?
C15 C14 C13 C18 -39.0(3) . . . . ?
C15 C14 C009 O4 -40.0(4) . . . . ?
C15 C14 C009 C12 142.3(2) . . . . ?
C15 C14 C8 C7 173.8(2) . . . . ?
C1 S1 C7 C9 -170.40(19) . . . . ?
C1 S1 C7 C8 61.7(2) . . . . ?
C1 C6 C5 C4 -0.3(5) . . . . ?
C1 C2 C3 C4 -0.9(7) . . . . ?
C9 N1 C13 C14 -68.2(3) . . . . ?
C9 N1 C13 C18 169.1(2) . . . . ?
C9 N1 C12 C009 88.4(2) . . . . ?
C9 N1 C12 C11 -34.7(2) . . . . ?
C9 C7 C8 C14 35.0(3) . . . . ?
C9 C10 C11 C12 22.0(3) . . . . ?
C8 C14 C13 N1 74.4(2) . . . . ?
C8 C14 C13 C18 -164.7(2) . . . . ?
C8 C14 C009 O4 84.2(3) . . . . ?
C8 C14 C009 C12 -93.5(2) . . . . ?
C8 C14 C15 O3 -13.4(4) . . . . ?
C8 C14 C15 C16 165.1(3) . . . . ?
C8 C7 C9 N1 -27.5(3) . . . . ?
C8 C7 C9 C10 -139.6(2) . . . . ?
C6 C1 C2 C3 1.1(6) . . . . ?
C6 C5 C4 C3 0.5(6) . . . . ?
C18 C17 C16 C15 59.7(4) . . . . ?
C5 C4 C3 C2 0.1(7) . . . . ?
C2 C1 C6 C5 -0.5(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 1.335
_oxdiff_exptl_absorpt_empirical_full_min 0.820
