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

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

data_exp_7549
_database_code_depnum_ccdc_archive 'CCDC 2046032'
loop_
_audit_author_name
_audit_author_address
'Long-Wu Ye'
;Xiamen University
China
;
_audit_update_record             
;
2020-11-24 deposited with the CCDC.	2021-06-11 downloaded from the CCDC.
;
_audit_creation_date             2019-12-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C24 H23 N O2 S2'
_chemical_formula_sum            'C24 H23 N O2 S2'
_chemical_formula_weight         421.55
_chemical_absolute_configuration rm
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   5.24790(4)
_cell_length_b                   18.15502(12)
_cell_length_c                   21.35505(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2034.62(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    29499
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      69.9490
_cell_measurement_theta_min      3.1970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.535
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            48123
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.570
_diffrn_reflns_theta_min         3.195
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     11.00  37.00   0.50    0.05    --    0.00  92.00  25.00   52
  2  ω    -10.00  22.00   0.50    0.05    --    0.00 -92.00 -87.00   64
  3  ω   -143.00-118.00   0.50    0.12    --  -88.50 -92.00 -87.00   50
  4  ω     23.00  64.00   0.50    0.12    --   94.94 -92.00 -87.00   82
  5  ω     75.00 100.00   0.50    0.12    --   94.94 -92.00 -87.00   50
  6  ω    131.00 156.00   0.50    0.12    --   94.94  92.00  25.00   50
  7  ω    -10.00  15.00   0.50    0.05    --    0.00 -37.00 -90.00   50
  8  ω    -12.00  14.00   0.50    0.05    --    0.00 -19.00  60.00   52
  9  ω    -65.00  16.00   0.50    0.05    --    0.00 -19.00 -30.00  162
 10  ω    -25.00  14.00   0.50    0.05    --    0.00 -57.00-180.00   78
 11  ω    -73.00 -17.00   0.50    0.05    --    0.00 -37.00 -90.00  112
 12  ω    -14.00  18.00   0.50    0.05    --    0.00  57.00  30.00   64
 13  ω     39.00  68.00   0.50    0.05    --    0.00  37.00  90.00   58
 14  ω    -73.00 -35.00   0.50    0.05    --    0.00 -19.00  60.00   76
 15  ω    -14.00  50.00   0.50    0.05    --    0.00  37.00-150.00  128
 16  ω     -9.00  20.00   0.50    0.05    --    0.00  37.00  90.00   58
 17  ω    -31.00  -5.00   0.50    0.05    --    0.00 -77.00 -60.00   52
 18  ω    -24.00  15.00   0.50    0.05    --    0.00 -37.00-180.00   78
 19  ω    -56.00 -22.00   0.50    0.05    --    0.00 -19.00-120.00   68
 20  ω     39.00  64.00   0.50    0.05    --    0.00  57.00  30.00   50
 21  ω    -68.00 -42.00   0.50    0.05    --    0.00 -37.00-180.00   52
 22  ω    -70.00 -45.00   0.50    0.05    --    0.00 -57.00-180.00   50
 23  ω    -19.00  15.00   0.50    0.05    --    0.00 -37.00   0.00   68
 24  ω   -144.00-114.00   0.50    0.12    --  -88.50 -47.00  93.80   60
 25  ω    -97.00 -72.00   0.50    0.12    --  -88.50 -57.00 -60.00   50
 26  ω    -93.00 -67.00   0.50    0.12    --  -88.50 -70.00 -83.27   52
 27  ω   -157.00-131.00   0.50    0.12    --  -88.50 -77.00 150.00   52
 28  ω    -90.00 -64.00   0.50    0.12    --  -88.50 -78.00 -24.08   52
 29  ω    -99.00 -73.00   0.50    0.12    --  -88.50 -37.00 -60.00   52
 30  ω   -138.00-105.00   0.50    0.12    --  -88.50 -57.00 -60.00   66
 31  ω   -155.00-129.00   0.50    0.12    --  -88.50 -57.00-150.00   52
 32  ω    -91.00 -65.00   0.50    0.12    --  -88.50 -77.00 150.00   52
 33  ω   -149.00-123.00   0.50    0.12    --  -88.50 -77.00 -60.00   52
 34  ω    -90.00 -65.00   0.50    0.12    --  -88.50 -77.00 -60.00   50
 35  ω   -100.00 -73.00   0.50    0.12    --  -88.50 -37.00 -30.00   54
 36  ω   -155.00-129.00   0.50    0.12    --  -88.50 -77.00  30.00   52
 37  ω   -159.00-111.00   0.50    0.12    --  -88.50 -78.00  10.10   96
 38  ω    -94.00 -68.00   0.50    0.12    --  -88.50 -70.00-148.12   52
 39  ω    -87.00 -62.00   0.50    0.12    --  -88.50 -83.00  72.73   50
 40  ω   -154.00-128.00   0.50    0.12    --  -88.50 -83.00  72.73   52
 41  ω    -90.00 -65.00   0.50    0.12    --  -88.50 -77.00-120.00   50
 42  ω    -95.00 -69.00   0.50    0.12    --  -88.50 -65.00-113.00   52
 43  ω    -90.00 -65.00   0.50    0.12    --  -88.50 -80.00 -41.83   50
 44  ω    -88.00 -63.00   0.50    0.12    --  -88.50 -81.00 136.99   50
 45  ω   -159.00-105.00   0.50    0.12    --  -88.50 -77.00-120.00  108
 46  ω    -98.00 -73.00   0.50    0.12    --  -88.50 -37.00  47.86   50
 47  ω    -94.00 -69.00   0.50    0.12    --  -88.50 -66.00  67.70   50
 48  ω    -88.00 -63.00   0.50    0.12    --  -88.50 -81.00  21.81   50
 49  ω    -93.00 -68.00   0.50    0.12    --  -88.50 -69.00  -8.12   50
 50  ω    -94.00 -68.00   0.50    0.12    --  -88.50 -68.00 130.33   52
 51  ω    -92.00 -66.00   0.50    0.12    --  -88.50 -73.00-177.86   52
 52  ω    -90.00 -65.00   0.50    0.12    --  -88.50 -76.00  43.95   50
 53  ω    -89.00 -63.00   0.50    0.12    --  -88.50 -80.00 169.71   52
 54  ω   -160.00-116.00   0.50    0.12    --  -88.50 -80.00 169.71   88
 55  ω   -122.00 -75.00   0.50    0.12    --  -88.50 -37.00 120.00   94
 56  ω    -88.00 -63.00   0.50    0.12    --  -88.50 -80.00  73.01   50
 57  ω    -99.00 -74.00   0.50    0.12    --  -88.50 -48.00 -56.72   50
 58  ω   -117.00 -72.00   0.50    0.12    --  -88.50 -57.00-150.00   90
 59  ω   -160.00 -75.00   0.50    0.12    --  -88.50 -32.00 -17.13  170
 60  ω    -90.00 -65.00   0.50    0.12    --  -88.50 -77.00-150.00   50
 61  ω    -90.00 -65.00   0.50    0.12    --  -88.50 -76.00  56.21   50
 62  ω    -89.00 -63.00   0.50    0.12    --  -88.50 -80.00 112.63   52
 63  ω    -87.00 -62.00   0.50    0.12    --  -88.50 -83.00 -75.94   50
 64  ω    -87.00 -62.00   0.50    0.12    --  -88.50 -82.00-154.36   50
 65  ω    -95.00 -70.00   0.50    0.12    --  -88.50 -64.00-148.22   50
 66  ω    -91.00 -66.00   0.50    0.12    --  -88.50 -73.00 -73.17   50
 67  ω    -91.00 -27.00   0.50    0.12    --  -88.50 125.00 150.00  128
 68  ω   -148.00 -73.00   0.50    0.12    --  -88.50 -52.00-120.96  150
 69  ω   -130.00-104.00   0.50    0.12    --  -88.50 -48.00 -56.72   52
 70  ω    -40.00 -15.00   0.50    0.12    --  -88.50  92.00  25.00   50
 71  ω   -134.00 -78.00   0.50    0.12    --  -88.50 -29.00  33.43  112
 72  ω    -79.00 -30.00   0.50    0.12    --  -88.50 125.00-180.00   98
 73  ω    -99.00 -74.00   0.50    0.12    --  -88.50 -57.00-139.35   50
 74  ω    -97.00 -72.00   0.50    0.12    --  -88.50 -58.00 -17.11   50
 75  ω   -102.00 -73.00   0.50    0.12    --  -88.50 -43.00 143.34   58
 76  ω    -90.00 -65.00   0.50    0.12    --  -88.50 -77.00  30.00   50
 77  ω   -108.00 -73.00   0.50    0.12    --  -88.50 -47.00  93.80   70
 78  ω   -156.00-130.00   0.50    0.12    --  -88.50 -75.00-107.77   52
 79  ω    -90.00 -65.00   0.50    0.12    --  -88.50 -75.00-107.77   50
 80  ω    -89.00 -64.00   0.50    0.12    --  -88.50 -78.00  10.10   50
 81  ω    -99.00 -63.00   0.50    0.12    --  -88.50 -81.00 103.09   72
 82  ω    -98.00 -73.00   0.50    0.12    --  -88.50 -47.00  32.37   50
 83  ω   -150.00 -73.00   0.50    0.12    --  -88.50 -44.00 -81.85  154
 84  ω    -98.00 -73.00   0.50    0.12    --  -88.50 -40.00   7.75   50
 85  ω    -94.00 -69.00   0.50    0.12    --  -88.50 -69.00 -19.53   50
 86  ω   -159.00-119.00   0.50    0.12    --  -88.50 -68.00-146.01   80
 87  ω    -93.00 -68.00   0.50    0.12    --  -88.50 -68.00-146.01   50
 88  ω    -91.00 -66.00   0.50    0.12    --  -88.50 -77.00 120.00   50
 89  ω    -90.00 -65.00   0.50    0.12    --  -88.50 -76.00 -42.75   50
 90  ω   -124.00 -74.00   0.50    0.12    --  -88.50 -48.00 -86.74  100
 91  ω    -97.00 -72.00   0.50    0.12    --  -88.50 -51.00 177.27   50
 92  ω    -78.00 -44.00   0.50    0.12    --  -88.50  92.00  25.00   68
 93  ω    -98.00 -73.00   0.50    0.12    --  -88.50 -40.00 149.55   50
 94  ω    -90.00 -65.00   0.50    0.12    --  -88.50 -77.00-180.00   50
 95  ω     32.00 119.00   0.50    0.12    --   94.94 -77.00 -30.00  174
 96  ω     33.00 115.00   0.50    0.12    --   94.94 -77.00 -90.00  164
 97  ω     77.00 105.00   0.50    0.12    --   94.94 -99.00 120.00   56
 98  ω     27.00  72.00   0.50    0.12    --   94.94 -99.00 120.00   90
 99  ω     22.00 112.00   0.50    0.12    --   94.94 -77.00 120.00  180
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0608926000
_diffrn_orient_matrix_UB_12      0.0493790000
_diffrn_orient_matrix_UB_13      0.0567218000
_diffrn_orient_matrix_UB_21      0.1160754000
_diffrn_orient_matrix_UB_22      0.0666341000
_diffrn_orient_matrix_UB_23      -0.0343952000
_diffrn_orient_matrix_UB_31      -0.2626411000
_diffrn_orient_matrix_UB_32      0.0179992000
_diffrn_orient_matrix_UB_33      -0.0283440000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.687
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.954
_reflns_number_gt                3719
_reflns_number_total             3781
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     63.60
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 
;
 Flack x determined using 1505 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.000(6)
_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     264
_refine_ls_number_reflns         3781
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0281
_refine_ls_restrained_S_all      1.040
_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)+(0.0400P)²+0.9000P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0745
_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:
 C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21),
 C22(H22)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C23(H23A,H23B,H23C)
;
_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 0.26949(11) 0.37739(3) 0.45081(2) 0.01856(14) Uani 1 1 d . . . . .
S2 S 0.67971(14) 0.87591(4) 0.60876(3) 0.03629(19) Uani 1 1 d . . . . .
O1 O 0.1593(3) 0.31066(8) 0.47370(7) 0.0224(4) Uani 1 1 d . . . . .
O2 O 0.1143(3) 0.43635(9) 0.42831(8) 0.0247(4) Uani 1 1 d . . . . .
N1 N 0.4359(4) 0.41192(10) 0.51014(9) 0.0190(4) Uani 1 1 d . . . . .
C00J C 0.7096(5) 0.77921(13) 0.60333(11) 0.0219(5) Uani 1 1 d . . . . .
C1 C 1.0591(5) 0.29842(16) 0.25566(12) 0.0302(6) Uani 1 1 d . . . . .
H1A H 1.0265 0.3251 0.2177 0.045 Uiso 1 1 calc GR . . . .
H1B H 1.0503 0.2465 0.2475 0.045 Uiso 1 1 calc GR . . . .
H1C H 1.2258 0.3107 0.2710 0.045 Uiso 1 1 calc GR . . . .
C2 C 0.8628(5) 0.31875(14) 0.30398(11) 0.0236(5) Uani 1 1 d . . . . .
C3 C 0.7808(5) 0.26700(13) 0.34761(11) 0.0234(5) Uani 1 1 d . . . . .
H3 H 0.8488 0.2197 0.3465 0.028 Uiso 1 1 calc R . . . .
C4 C 0.7594(5) 0.38954(14) 0.30657(11) 0.0255(5) Uani 1 1 d . . . . .
H4 H 0.8128 0.4249 0.2779 0.031 Uiso 1 1 calc R . . . .
C5 C 0.5998(5) 0.28426(13) 0.39269(11) 0.0217(5) Uani 1 1 d . . . . .
H5 H 0.5478 0.2491 0.4217 0.026 Uiso 1 1 calc R . . . .
C6 C 0.5778(5) 0.40801(14) 0.35130(11) 0.0244(5) Uani 1 1 d . . . . .
H6 H 0.5107 0.4554 0.3528 0.029 Uiso 1 1 calc R . . . .
C7 C 0.4977(5) 0.35479(13) 0.39375(11) 0.0198(5) Uani 1 1 d . . . . .
C8 C 0.5968(4) 0.36990(12) 0.54839(10) 0.0199(5) Uani 1 1 d . . . . .
H8 H 0.6061 0.3188 0.5501 0.024 Uiso 1 1 calc R . . . .
C9 C 0.4840(5) 0.48768(12) 0.51902(11) 0.0192(5) Uani 1 1 d . . . . .
H9 H 0.4073 0.5268 0.4981 0.023 Uiso 1 1 calc R . . . .
C10 C 0.7357(5) 0.41813(12) 0.58231(10) 0.0187(5) Uani 1 1 d . . . . .
C11 C 0.6661(5) 0.49181(12) 0.56448(11) 0.0188(5) Uani 1 1 d . . . . .
C12 C 1.1567(5) 0.44225(15) 0.72588(12) 0.0292(6) Uani 1 1 d . . . . .
H12A H 1.3182 0.4173 0.7197 0.035 Uiso 1 1 calc R . . . .
H12B H 1.1292 0.4489 0.7704 0.035 Uiso 1 1 calc R . . . .
C13 C 0.9367(5) 0.39735(14) 0.69662(11) 0.0247(5) Uani 1 1 d . . . . .
H13A H 0.9645 0.3448 0.7011 0.030 Uiso 1 1 calc R . . . .
H13B H 0.7737 0.4103 0.7150 0.030 Uiso 1 1 calc R . . . .
C14 C 1.1557(5) 0.51786(14) 0.69160(11) 0.0251(5) Uani 1 1 d . . . . .
H14A H 1.0864 0.5563 0.7182 0.030 Uiso 1 1 calc R . . . .
H14B H 1.3262 0.5317 0.6786 0.030 Uiso 1 1 calc R . . . .
C15 C 0.9532(5) 0.42165(12) 0.62771(11) 0.0199(5) Uani 1 1 d . . . . .
H15 H 1.1064 0.4007 0.6084 0.024 Uiso 1 1 calc R . . . .
C16 C 0.9868(5) 0.50435(13) 0.63585(11) 0.0204(5) Uani 1 1 d . . . . .
C17 C 0.8209(5) 0.54432(13) 0.60133(10) 0.0194(5) Uani 1 1 d . . . . .
C18 C 0.7840(5) 0.62516(13) 0.60163(10) 0.0204(5) Uani 1 1 d . . . . .
C19 C 0.9556(5) 0.67176(14) 0.63217(12) 0.0248(5) Uani 1 1 d . . . . .
H19 H 1.0977 0.6517 0.6519 0.030 Uiso 1 1 calc R . . . .
C20 C 0.5774(5) 0.65770(13) 0.57165(11) 0.0237(5) Uani 1 1 d . . . . .
H20 H 0.4602 0.6279 0.5511 0.028 Uiso 1 1 calc R . . . .
C21 C 0.9178(5) 0.74745(13) 0.63362(13) 0.0271(6) Uani 1 1 d . . . . .
H21 H 1.0325 0.7773 0.6550 0.032 Uiso 1 1 calc R . . . .
C22 C 0.5408(5) 0.73397(13) 0.57152(11) 0.0235(5) Uani 1 1 d . . . . .
H22 H 0.4034 0.7543 0.5501 0.028 Uiso 1 1 calc R . . . .
C23 C 0.4063(7) 0.89610(16) 0.5637(2) 0.0545(10) Uani 1 1 d . . . . .
H23A H 0.4294 0.8780 0.5219 0.082 Uiso 1 1 calc GR . . . .
H23B H 0.3807 0.9484 0.5626 0.082 Uiso 1 1 calc GR . . . .
H23C H 0.2602 0.8729 0.5822 0.082 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.4287(17) . ?
S1 O2 1.4281(17) . ?
S1 N1 1.6617(19) . ?
S1 C7 1.757(2) . ?
S2 C00J 1.766(2) . ?
S2 C23 1.766(3) . ?
N1 C8 1.401(3) . ?
N1 C9 1.411(3) . ?
C00J C21 1.394(4) . ?
C00J C22 1.386(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.504(4) . ?
C2 C3 1.391(3) . ?
C2 C4 1.396(4) . ?
C3 H3 0.9300 . ?
C3 C5 1.388(3) . ?
C4 H4 0.9300 . ?
C4 C6 1.390(4) . ?
C5 H5 0.9300 . ?
C5 C7 1.388(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.390(3) . ?
C8 H8 0.9300 . ?
C8 C10 1.350(3) . ?
C9 H9 0.9300 . ?
C9 C11 1.364(3) . ?
C10 C11 1.438(3) . ?
C10 C15 1.499(3) . ?
C11 C17 1.479(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.545(4) . ?
C12 C14 1.556(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C15 1.539(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C16 1.504(3) . ?
C15 H15 0.9800 . ?
C15 C16 1.522(3) . ?
C16 C17 1.352(3) . ?
C17 C18 1.480(3) . ?
C18 C19 1.397(3) . ?
C18 C20 1.391(3) . ?
C19 H19 0.9300 . ?
C19 C21 1.389(3) . ?
C20 H20 0.9300 . ?
C20 C22 1.398(3) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 N1 105.76(10) . . ?
O1 S1 C7 108.37(11) . . ?
O2 S1 O1 121.33(11) . . ?
O2 S1 N1 105.87(10) . . ?
O2 S1 C7 109.29(11) . . ?
N1 S1 C7 104.99(11) . . ?
C23 S2 C00J 104.04(13) . . ?
C8 N1 S1 123.78(16) . . ?
C8 N1 C9 110.16(19) . . ?
C9 N1 S1 124.34(16) . . ?
C21 C00J S2 116.75(18) . . ?
C22 C00J S2 124.37(19) . . ?
C22 C00J C21 118.9(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 120.4(2) . . ?
C3 C2 C4 118.3(2) . . ?
C4 C2 C1 121.3(2) . . ?
C2 C3 H3 119.2 . . ?
C5 C3 C2 121.6(2) . . ?
C5 C3 H3 119.2 . . ?
C2 C4 H4 119.5 . . ?
C6 C4 C2 121.0(2) . . ?
C6 C4 H4 119.5 . . ?
C3 C5 H5 120.5 . . ?
C3 C5 C7 118.9(2) . . ?
C7 C5 H5 120.5 . . ?
C4 C6 H6 120.4 . . ?
C7 C6 C4 119.2(2) . . ?
C7 C6 H6 120.4 . . ?
C5 C7 S1 119.33(18) . . ?
C5 C7 C6 120.9(2) . . ?
C6 C7 S1 119.74(19) . . ?
N1 C8 H8 126.7 . . ?
C10 C8 N1 106.57(19) . . ?
C10 C8 H8 126.7 . . ?
N1 C9 H9 127.0 . . ?
C11 C9 N1 105.9(2) . . ?
C11 C9 H9 127.0 . . ?
C8 C10 C11 108.9(2) . . ?
C8 C10 C15 141.8(2) . . ?
C11 C10 C15 108.95(19) . . ?
C9 C11 C10 108.4(2) . . ?
C9 C11 C17 143.0(2) . . ?
C10 C11 C17 108.6(2) . . ?
H12A C12 H12B 108.7 . . ?
C13 C12 H12A 110.6 . . ?
C13 C12 H12B 110.6 . . ?
C13 C12 C14 105.8(2) . . ?
C14 C12 H12A 110.6 . . ?
C14 C12 H12B 110.6 . . ?
C12 C13 H13A 111.5 . . ?
C12 C13 H13B 111.5 . . ?
H13A C13 H13B 109.4 . . ?
C15 C13 C12 101.1(2) . . ?
C15 C13 H13A 111.5 . . ?
C15 C13 H13B 111.5 . . ?
C12 C14 H14A 111.1 . . ?
C12 C14 H14B 111.1 . . ?
H14A C14 H14B 109.1 . . ?
C16 C14 C12 103.3(2) . . ?
C16 C14 H14A 111.1 . . ?
C16 C14 H14B 111.1 . . ?
C10 C15 C13 124.3(2) . . ?
C10 C15 H15 109.7 . . ?
C10 C15 C16 101.78(18) . . ?
C13 C15 H15 109.7 . . ?
C16 C15 C13 100.38(19) . . ?
C16 C15 H15 109.7 . . ?
C14 C16 C15 108.6(2) . . ?
C17 C16 C14 136.3(2) . . ?
C17 C16 C15 113.1(2) . . ?
C11 C17 C18 124.7(2) . . ?
C16 C17 C11 107.3(2) . . ?
C16 C17 C18 127.9(2) . . ?
C19 C18 C17 121.2(2) . . ?
C20 C18 C17 121.4(2) . . ?
C20 C18 C19 117.4(2) . . ?
C18 C19 H19 119.4 . . ?
C21 C19 C18 121.2(2) . . ?
C21 C19 H19 119.4 . . ?
C18 C20 H20 119.0 . . ?
C18 C20 C22 121.9(2) . . ?
C22 C20 H20 119.0 . . ?
C00J C21 H21 119.6 . . ?
C19 C21 C00J 120.7(2) . . ?
C19 C21 H21 119.6 . . ?
C00J C22 C20 119.9(2) . . ?
C00J C22 H22 120.1 . . ?
C20 C22 H22 120.1 . . ?
S2 C23 H23A 109.5 . . ?
S2 C23 H23B 109.5 . . ?
S2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.781
_oxdiff_exptl_absorpt_empirical_full_min 0.396
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane and 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_exp_633
_database_code_depnum_ccdc_archive 'CCDC 2046033'
loop_
_audit_author_name
_audit_author_address
'Long-Wu Ye'
;Xiamen University
China
;
_audit_update_record             
;
2020-11-24 deposited with the CCDC.	2021-06-11 downloaded from the CCDC.
;
_audit_creation_date             2020-07-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C25 H32 N2 O2 S)'
_chemical_formula_sum            'C50 H65 N4 O4 S2'
_chemical_formula_weight         850.18
_chemical_absolute_configuration rm
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   24.65475(12)
_cell_length_b                   20.81653(9)
_cell_length_c                   8.55464(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4390.47(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    61773
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      69.4210
_cell_measurement_theta_min      2.7760
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.493
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.80a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1828
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            101872
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.478
_diffrn_reflns_theta_min         2.778
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     19.00  51.00   0.50    0.15    --   43.35  38.00   0.00   64
  2  ω     62.00  91.00   0.50    0.15    --   43.35  38.00   0.00   58
  3  ω    111.00 136.00   0.50    0.61    --   97.59 119.00 -49.00   50
  4  ω    142.00 173.00   0.50    0.61    --   97.59 125.00   0.00   62
  5  ω     93.00 118.00   0.50    0.61    --   97.59 158.00 104.00   50
  6  ω     85.00 110.00   0.50    0.15    --   43.35 158.00 104.00   50
  7  ω    -48.00 -18.00   0.50    0.15    --  -43.35 -38.00   0.00   60
  8  ω    -69.00 -12.00   0.50    0.15    --  -43.35 -77.00  90.00  114
  9  ω    -78.00 -14.00   0.50    0.15    --  -43.35 -77.00  30.00  128
 10  ω    -61.00 -12.00   0.50    0.15    --  -43.35 -77.00 -90.00   98
 11  ω    -64.00 -12.00   0.50    0.15    --  -43.35 -77.00-150.00  104
 12  ω    -82.00 -57.00   0.50    0.61    --  -90.25 -83.00 -92.05   50
 13  ω    -86.00 -59.00   0.50    0.61    --  -90.25 -77.00 -90.00   54
 14  ω    -87.00 -57.00   0.50    0.61    --  -90.25 -81.00-136.43   60
 15  ω    -83.00 -58.00   0.50    0.61    --  -90.25 -79.00 -60.28   50
 16  ω    -98.00 -57.00   0.50    0.61    --  -90.25 -83.00 -40.72   82
 17  ω    -84.00 -57.00   0.50    0.61    --  -90.25 -83.00  31.43   54
 18  ω    -85.00 -59.00   0.50    0.61    --  -90.25 -78.00 114.32   52
 19  ω    -83.00 -58.00   0.50    0.61    --  -90.25 -79.00 176.49   50
 20  ω    -84.00 -58.00   0.50    0.61    --  -90.25 -80.00 100.79   52
 21  ω    -98.00 -57.00   0.50    0.61    --  -90.25 -81.00  79.73   82
 22  ω    -94.00 -58.00   0.50    0.61    --  -90.25 -79.00  -9.43   72
 23  ω   -107.00 -82.00   0.50    0.15    --  -43.35-158.00  70.00   50
 24  ω   -148.00 -76.00   0.50    0.61    --  -90.25-158.00  70.00  144
 25  ω   -111.00 -12.00   0.50    0.15    --  -43.35 -77.00 -30.00  198
 26  ω     59.00  84.00   0.50    0.15    --   43.35-158.00  70.00   50
 27  ω     83.00 109.00   0.50    0.61    --   97.59-158.00  70.00   52
 28  ω     75.00 105.00   0.50    0.61    --   97.59 -94.00  60.00   60
 29  ω     51.00 111.00   0.50    0.61    --   97.59-125.00 -60.00  120
 30  ω     90.00 115.00   0.50    0.61    --   97.59-125.00-180.00   50
 31  ω     55.00  86.00   0.50    0.61    --   97.59-125.00-180.00   62
 32  ω     34.00 106.00   0.50    0.61    --   97.59-119.00-135.00  144
 33  ω     28.00  80.00   0.50    0.15    --   43.35-119.00-135.00  104
 34  ω     25.00 105.00   0.50    0.61    --   97.59 -77.00 -60.00  160
 35  ω     42.00  70.00   0.50    0.61    --   97.59 -94.00  60.00   56
 36  ω     22.00  88.00   0.50    0.61    --   97.59 -94.00  30.00  132
 37  ω     24.00 102.00   0.50    0.61    --   97.59 -77.00  60.00  156
 38  ω    -86.00  -9.00   0.50    0.15    --  -43.35 119.00 -49.00  154
 39  ω    -80.00 -54.00   0.50    0.61    --  -90.25 119.00 -49.00   52
 40  ω   -109.00 -41.00   0.50    0.15    --  -43.35 158.00 104.00  136
 41  ω   -108.00  -9.00   0.50    0.15    --  -43.35 -19.00 150.00  198
 42  ω   -116.00 -13.00   0.50    0.15    --  -43.35 -77.00 150.00  206
 43  ω   -113.00 -79.00   0.50    0.15    --  -43.35 -77.00  90.00   68
 44  ω   -121.00 -63.00   0.50    0.15    --  -43.35 -38.00   0.00  116
 45  ω   -117.00 -70.00   0.50    0.15    --  -43.35 -77.00 -90.00   94
 46  ω   -122.00 -96.00   0.50    0.61    --  -90.25-119.00-135.00   52
 47  ω   -125.00 -57.00   0.50    0.61    --  -90.25 -83.00 -65.51  136
 48  ω   -122.00 -60.00   0.50    0.61    --  -90.25 -76.00  42.63  124
 49  ω   -130.00-104.00   0.50    0.61    --  -90.25 -83.00 -92.05   52
 50  ω   -152.00 -57.00   0.50    0.61    --  -90.25 -82.00-105.70  190
 51  ω   -151.00 -58.00   0.50    0.61    --  -90.25 -79.00-167.13  186
 52  ω   -163.00-116.00   0.50    0.61    --  -90.25 -79.00  -9.43   94
 53  ω   -155.00 -95.00   0.50    0.61    --  -90.25 -79.00 -60.28  120
 54  ω   -160.00 -59.00   0.50    0.61    --  -90.25 -77.00  60.00  202
 55  ω   -145.00 -60.00   0.50    0.61    --  -90.25 -75.00 163.61  170
 56  ω   -164.00 -57.00   0.50    0.61    --  -90.25 -81.00 134.78  214
 57  ω   -162.00 -58.00   0.50    0.61    --  -90.25 -80.00  13.76  208
 58  ω   -163.00 -59.00   0.50    0.61    --  -90.25 -77.00 -30.00  208
 59  ω   -165.00 -58.00   0.50    0.61    --  -90.25 -80.00-151.45  214
 60  ω   -163.00-137.00   0.50    0.61    --  -90.25 -83.00 -40.72   52
 61  ω   -165.00 -59.00   0.50    0.61    --  -90.25 -77.00   0.00  212
 62  ω   -162.00-100.00   0.50    0.61    --  -90.25 -79.00 176.49  124
 63  ω   -165.00 -57.00   0.50    0.61    --  -90.25 -83.00  95.01  216
 64  ω   -145.00 -57.00   0.50    0.61    --  -90.25 -81.00-117.67  176
 65  ω   -165.00-115.00   0.50    0.61    --  -90.25 -81.00  79.73  100
 66  ω   -163.00 -59.00   0.50    0.61    --  -90.25 -77.00 150.00  208
 67  ω   -161.00-101.00   0.50    0.61    --  -90.25 -80.00 100.79  120
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0027097000
_diffrn_orient_matrix_UB_12      0.0732171000
_diffrn_orient_matrix_UB_13      0.0250441000
_diffrn_orient_matrix_UB_21      -0.0618999000
_diffrn_orient_matrix_UB_22      -0.0018124000
_diffrn_orient_matrix_UB_23      -0.0242871000
_diffrn_orient_matrix_UB_31      -0.0080963000
_diffrn_orient_matrix_UB_32      -0.0105965000
_diffrn_orient_matrix_UB_33      0.1766832000
_diffrn_oxdiff_digest_frames     
;
01108dda27f94ac336a2a2d8762b43d3b507436ea10
;
_diffrn_oxdiff_digest_hkl        
;
01d5d7c6add1a1097f0d2cbc66d8fe42bce901
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.764
_reflns_Friedel_fraction_full    0.984
_reflns_Friedel_fraction_max     0.956
_reflns_number_gt                7804
_reflns_number_total             7983
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     63.60
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 
;
 Flack x determined using 3357 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.005(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         7983
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0270
_refine_ls_restrained_S_all      0.983
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0440P)²+1.1100P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0707
_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:
 C35(H35), C36(H36), C37(H37), C39(H39), C42(H42), C10(H10), C11(H11),
 C15(H15), C16(H16), C17(H17)
2.b Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C34(H34A,H34B), C38(H38A,H38B), C40(H40A,H40B), C41(H41A,
 H41B), C8(H8A,H8B), C9(H9A,H9B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B)
2.c Aromatic/amide H refined with riding coordinates:
 C28(H28), C29(H29), C30(H30), C31(H31), C44(H44), C45(H45), C46(H46),
 C47(H47), C3(H3), C4(H4), C5(H5), C6(H6), C19(H19), C20(H20), C21(H21),
 C22(H22)
2.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C1(H1A,H1B,
 H1C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
;
_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 0.76243(2) 0.54032(2) 0.74562(6) 0.02135(11) Uani 1 1 d . . . . .
O1 O 0.77990(6) 0.47509(7) 0.7254(2) 0.0297(3) Uani 1 1 d . . . . .
O2 O 0.76843(6) 0.57125(7) 0.89429(18) 0.0283(3) Uani 1 1 d . . . . .
N1 N 0.87592(8) 0.93867(9) 0.8704(3) 0.0377(5) Uani 1 1 d . . . . .
N2 N 0.79654(7) 0.58292(7) 0.6202(2) 0.0204(3) Uani 1 1 d . . . . .
C26 C 0.53222(9) 0.57481(13) 0.5183(3) 0.0382(6) Uani 1 1 d . . . . .
H26A H 0.5055 0.5614 0.5931 0.057 Uiso 1 1 calc GR . . . .
H26B H 0.5274 0.5513 0.4228 0.057 Uiso 1 1 calc GR . . . .
H26C H 0.5281 0.6199 0.4981 0.057 Uiso 1 1 calc GR . . . .
C27 C 0.58813(8) 0.56206(10) 0.5823(3) 0.0265(4) Uani 1 1 d . . . . .
C28 C 0.61155(9) 0.60567(10) 0.6856(3) 0.0297(5) Uani 1 1 d . . . . .
H28 H 0.5916 0.6410 0.7191 0.036 Uiso 1 1 calc R . . . .
C29 C 0.61813(9) 0.50810(10) 0.5386(3) 0.0276(4) Uani 1 1 d . . . . .
H29 H 0.6025 0.4776 0.4732 0.033 Uiso 1 1 calc R . . . .
C30 C 0.67090(9) 0.49932(9) 0.5913(2) 0.0240(4) Uani 1 1 d . . . . .
H30 H 0.6907 0.4635 0.5606 0.029 Uiso 1 1 calc R . . . .
C31 C 0.66387(8) 0.59750(9) 0.7392(3) 0.0275(4) Uani 1 1 d . . . . .
H31 H 0.6790 0.6272 0.8077 0.033 Uiso 1 1 calc R . . . .
C32 C 0.69371(8) 0.54484(9) 0.6906(2) 0.0206(4) Uani 1 1 d . . . . .
C33 C 0.79278(8) 0.65403(9) 0.6241(3) 0.0219(4) Uani 1 1 d . . . . .
H33A H 0.8125 0.6714 0.7126 0.026 Uiso 1 1 calc R . . . .
H33B H 0.7553 0.6679 0.6303 0.026 Uiso 1 1 calc R . . . .
C34 C 0.79722(9) 0.56242(10) 0.4548(2) 0.0240(4) Uani 1 1 d . . . . .
H34A H 0.7612 0.5636 0.4095 0.029 Uiso 1 1 calc R . . . .
H34B H 0.8121 0.5195 0.4436 0.029 Uiso 1 1 calc R . . . .
C35 C 0.83412(8) 0.61257(10) 0.3811(2) 0.0249(4) Uani 1 1 d . . . . .
H35 H 0.8257 0.6169 0.2696 0.030 Uiso 1 1 calc R . . . .
C36 C 0.81877(8) 0.67546(10) 0.4686(2) 0.0224(4) Uani 1 1 d . . . . .
H36 H 0.7922 0.6996 0.4069 0.027 Uiso 1 1 calc R . . . .
C37 C 0.89657(8) 0.60305(10) 0.4038(2) 0.0254(4) Uani 1 1 d . . . . .
H37 H 0.9139 0.6021 0.3007 0.031 Uiso 1 1 calc R . . . .
C38 C 0.91669(9) 0.54449(11) 0.4995(3) 0.0290(5) Uani 1 1 d . . . . .
H38A H 0.8868 0.5242 0.5544 0.035 Uiso 1 1 calc R . . . .
H38B H 0.9337 0.5130 0.4318 0.035 Uiso 1 1 calc R . . . .
C39 C 0.91733(8) 0.66348(10) 0.4944(2) 0.0225(4) Uani 1 1 d . . . . .
H39 H 0.9499 0.6798 0.4423 0.027 Uiso 1 1 calc R . . . .
C40 C 0.95787(8) 0.57225(10) 0.6151(3) 0.0272(4) Uani 1 1 d . . . . .
H40A H 0.9933 0.5771 0.5671 0.033 Uiso 1 1 calc R . . . .
H40B H 0.9612 0.5453 0.7072 0.033 Uiso 1 1 calc R . . . .
C41 C 0.93318(8) 0.63759(10) 0.6558(2) 0.0235(4) Uani 1 1 d . . . . .
H41A H 0.9595 0.6653 0.7064 0.028 Uiso 1 1 calc R . . . .
H41B H 0.9017 0.6330 0.7229 0.028 Uiso 1 1 calc R . . . .
C42 C 0.87189(8) 0.71381(9) 0.4786(2) 0.0225(4) Uani 1 1 d . . . . .
H42 H 0.8768 0.7324 0.3743 0.027 Uiso 1 1 calc R . . . .
C43 C 0.87298(8) 0.77070(9) 0.5893(2) 0.0213(4) Uani 1 1 d . . . . .
C44 C 0.82555(9) 0.80204(10) 0.6351(3) 0.0272(5) Uani 1 1 d . . . . .
H44 H 0.7923 0.7855 0.6034 0.033 Uiso 1 1 calc R . . . .
C45 C 0.92141(8) 0.79798(10) 0.6403(2) 0.0238(4) Uani 1 1 d . . . . .
H45 H 0.9539 0.7784 0.6125 0.029 Uiso 1 1 calc R . . . .
C46 C 0.92309(8) 0.85317(9) 0.7310(3) 0.0238(4) Uani 1 1 d . . . . .
H46 H 0.9565 0.8699 0.7612 0.029 Uiso 1 1 calc R . . . .
C47 C 0.82641(9) 0.85696(10) 0.7263(3) 0.0304(5) Uani 1 1 d . . . . .
H47 H 0.7938 0.8763 0.7540 0.036 Uiso 1 1 calc R . . . .
C48 C 0.87520(9) 0.88418(9) 0.7777(3) 0.0256(4) Uani 1 1 d . . . . .
C49 C 0.82544(10) 0.97236(11) 0.9021(3) 0.0377(6) Uani 1 1 d . . . . .
H49A H 0.8093 0.9856 0.8052 0.057 Uiso 1 1 calc GR . . . .
H49B H 0.8327 1.0095 0.9654 0.057 Uiso 1 1 calc GR . . . .
H49C H 0.8010 0.9443 0.9565 0.057 Uiso 1 1 calc GR . . . .
C50 C 0.92595(11) 0.96803(11) 0.9140(3) 0.0391(6) Uani 1 1 d . . . . .
H50A H 0.9491 0.9366 0.9616 0.059 Uiso 1 1 calc GR . . . .
H50B H 0.9190 1.0021 0.9870 0.059 Uiso 1 1 calc GR . . . .
H50C H 0.9433 0.9852 0.8227 0.059 Uiso 1 1 calc GR . . . .
S2 S 0.87617(2) 0.28834(2) 0.38113(6) 0.02104(11) Uani 1 1 d . . . . .
O3 O 0.82670(6) 0.25919(7) 0.32869(17) 0.0264(3) Uani 1 1 d . . . . .
O4 O 0.92705(6) 0.25601(7) 0.36066(18) 0.0291(3) Uani 1 1 d . . . . .
N3 N 0.86923(7) 0.30063(8) 0.56658(19) 0.0200(3) Uani 1 1 d . . . . .
N4 N 0.56784(8) 0.28186(11) 0.8851(3) 0.0407(5) Uani 1 1 d . . . . .
C1 C 0.89550(10) 0.53175(11) -0.0040(3) 0.0312(5) Uani 1 1 d . . . . .
H1A H 0.8870 0.5195 -0.1094 0.047 Uiso 1 1 calc GR . . . .
H1B H 0.9318 0.5484 -0.0001 0.047 Uiso 1 1 calc GR . . . .
H1C H 0.8705 0.5642 0.0304 0.047 Uiso 1 1 calc GR . . . .
C2 C 0.89123(9) 0.47391(9) 0.1013(2) 0.0236(4) Uani 1 1 d . . . . .
C3 C 0.84054(8) 0.45257(10) 0.1527(2) 0.0238(4) Uani 1 1 d . . . . .
H3 H 0.8096 0.4757 0.1266 0.029 Uiso 1 1 calc R . . . .
C4 C 0.93692(9) 0.43943(10) 0.1460(2) 0.0247(4) Uani 1 1 d . . . . .
H4 H 0.9710 0.4537 0.1145 0.030 Uiso 1 1 calc R . . . .
C5 C 0.93300(8) 0.38431(9) 0.2363(2) 0.0226(4) Uani 1 1 d . . . . .
H5 H 0.9640 0.3620 0.2657 0.027 Uiso 1 1 calc R . . . .
C6 C 0.83588(8) 0.39731(9) 0.2422(2) 0.0224(4) Uani 1 1 d . . . . .
H6 H 0.8019 0.3833 0.2752 0.027 Uiso 1 1 calc R . . . .
C7 C 0.88215(8) 0.36289(9) 0.2823(2) 0.0202(4) Uani 1 1 d . . . . .
C8 C 0.91438(8) 0.32498(10) 0.6623(2) 0.0233(4) Uani 1 1 d . . . . .
H8A H 0.9223 0.3696 0.6390 0.028 Uiso 1 1 calc R . . . .
H8B H 0.9469 0.2995 0.6479 0.028 Uiso 1 1 calc R . . . .
C9 C 0.81796(8) 0.32571(9) 0.6312(2) 0.0191(4) Uani 1 1 d . . . . .
H9A H 0.7887 0.2952 0.6170 0.023 Uiso 1 1 calc R . . . .
H9B H 0.8081 0.3660 0.5821 0.023 Uiso 1 1 calc R . . . .
C10 C 0.83072(8) 0.33541(9) 0.8071(2) 0.0187(4) Uani 1 1 d . . . . .
H10 H 0.8253 0.3805 0.8357 0.022 Uiso 1 1 calc R . . . .
C11 C 0.89143(8) 0.31715(9) 0.8259(2) 0.0218(4) Uani 1 1 d . . . . .
H11 H 0.9092 0.3474 0.8972 0.026 Uiso 1 1 calc R . . . .
C12 C 0.82107(8) 0.17581(9) 0.8051(3) 0.0244(4) Uani 1 1 d . . . . .
H12A H 0.8133 0.1939 0.7030 0.029 Uiso 1 1 calc R . . . .
H12B H 0.7912 0.1485 0.8370 0.029 Uiso 1 1 calc R . . . .
C13 C 0.91747(9) 0.19256(10) 0.8015(3) 0.0291(5) Uani 1 1 d . . . . .
H13A H 0.9244 0.2061 0.6949 0.035 Uiso 1 1 calc R . . . .
H13B H 0.9512 0.1782 0.8479 0.035 Uiso 1 1 calc R . . . .
C14 C 0.87497(10) 0.13913(10) 0.8055(3) 0.0311(5) Uani 1 1 d . . . . .
H14A H 0.8786 0.1132 0.8991 0.037 Uiso 1 1 calc R . . . .
H14B H 0.8780 0.1116 0.7145 0.037 Uiso 1 1 calc R . . . .
C15 C 0.89254(8) 0.24805(10) 0.8978(2) 0.0228(4) Uani 1 1 d . . . . .
H15 H 0.9110 0.2500 0.9991 0.027 Uiso 1 1 calc R . . . .
C16 C 0.83232(8) 0.22850(9) 0.9260(2) 0.0201(4) Uani 1 1 d . . . . .
H16 H 0.8292 0.2098 1.0308 0.024 Uiso 1 1 calc R . . . .
C17 C 0.80032(8) 0.29182(9) 0.9222(2) 0.0178(4) Uani 1 1 d . . . . .
H17 H 0.8061 0.3113 1.0252 0.021 Uiso 1 1 calc R . . . .
C18 C 0.73947(8) 0.28740(9) 0.9041(2) 0.0182(4) Uani 1 1 d . . . . .
C19 C 0.70944(8) 0.33600(9) 0.8320(2) 0.0210(4) Uani 1 1 d . . . . .
H19 H 0.7277 0.3703 0.7865 0.025 Uiso 1 1 calc R . . . .
C20 C 0.71007(8) 0.23710(10) 0.9709(2) 0.0216(4) Uani 1 1 d . . . . .
H20 H 0.7287 0.2039 1.0200 0.026 Uiso 1 1 calc R . . . .
C21 C 0.65408(8) 0.23514(10) 0.9664(2) 0.0248(4) Uani 1 1 d . . . . .
H21 H 0.6360 0.2009 1.0126 0.030 Uiso 1 1 calc R . . . .
C22 C 0.65326(8) 0.33461(10) 0.8264(2) 0.0243(4) Uani 1 1 d . . . . .
H22 H 0.6347 0.3679 0.7775 0.029 Uiso 1 1 calc R . . . .
C23 C 0.62392(8) 0.28401(10) 0.8931(2) 0.0250(4) Uani 1 1 d . . . . .
C24 C 0.53898(9) 0.32597(12) 0.7883(3) 0.0354(5) Uani 1 1 d . . . . .
H24A H 0.5429 0.3686 0.8293 0.053 Uiso 1 1 calc GR . . . .
H24B H 0.5013 0.3145 0.7864 0.053 Uiso 1 1 calc GR . . . .
H24C H 0.5533 0.3244 0.6840 0.053 Uiso 1 1 calc GR . . . .
C25 C 0.53946(9) 0.22745(12) 0.9482(3) 0.0356(5) Uani 1 1 d . . . . .
H25A H 0.5524 0.1889 0.8993 0.053 Uiso 1 1 calc GR . . . .
H25B H 0.5013 0.2320 0.9287 0.053 Uiso 1 1 calc GR . . . .
H25C H 0.5457 0.2251 1.0588 0.053 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.4349(14) . ?
S1 O2 1.4332(16) . ?
S1 N2 1.6263(17) . ?
S1 C32 1.761(2) . ?
N1 C48 1.384(3) . ?
N1 C49 1.454(3) . ?
N1 C50 1.426(3) . ?
N2 C33 1.484(2) . ?
N2 C34 1.477(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26 C27 1.507(3) . ?
C27 C28 1.392(3) . ?
C27 C29 1.396(3) . ?
C28 H28 0.9300 . ?
C28 C31 1.380(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.389(3) . ?
C30 H30 0.9300 . ?
C30 C32 1.391(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.384(3) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C36 1.542(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.522(3) . ?
C35 H35 0.9800 . ?
C35 C36 1.555(3) . ?
C35 C37 1.564(3) . ?
C36 H36 0.9800 . ?
C36 C42 1.536(3) . ?
C37 H37 0.9800 . ?
C37 C38 1.550(3) . ?
C37 C39 1.564(3) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C40 1.530(3) . ?
C39 H39 0.9800 . ?
C39 C41 1.533(3) . ?
C39 C42 1.540(3) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.530(3) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42 0.9800 . ?
C42 C43 1.516(3) . ?
C43 C44 1.395(3) . ?
C43 C45 1.392(3) . ?
C44 H44 0.9300 . ?
C44 C47 1.384(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.387(3) . ?
C46 H46 0.9300 . ?
C46 C48 1.404(3) . ?
C47 H47 0.9300 . ?
C47 C48 1.401(3) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
S2 O3 1.4343(15) . ?
S2 O4 1.4343(15) . ?
S2 N3 1.6161(17) . ?
S2 C7 1.7734(19) . ?
N3 C8 1.472(3) . ?
N3 C9 1.475(2) . ?
N4 C23 1.385(3) . ?
N4 C24 1.426(3) . ?
N4 C25 1.437(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.507(3) . ?
C2 C3 1.397(3) . ?
C2 C4 1.389(3) . ?
C3 H3 0.9300 . ?
C3 C6 1.386(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.387(3) . ?
C5 H5 0.9300 . ?
C5 C7 1.388(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.390(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C11 1.518(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.550(3) . ?
C10 H10 0.9800 . ?
C10 C11 1.553(3) . ?
C10 C17 1.534(3) . ?
C11 H11 0.9800 . ?
C11 C15 1.565(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C14 1.532(3) . ?
C12 C16 1.533(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.528(3) . ?
C13 C15 1.546(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15 0.9800 . ?
C15 C16 1.558(3) . ?
C16 H16 0.9800 . ?
C16 C17 1.537(3) . ?
C17 H17 0.9800 . ?
C17 C18 1.511(3) . ?
C18 C19 1.397(3) . ?
C18 C20 1.396(3) . ?
C19 H19 0.9300 . ?
C19 C22 1.386(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.382(3) . ?
C21 H21 0.9300 . ?
C21 C23 1.407(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.399(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 N2 106.34(9) . . ?
O1 S1 C32 107.88(9) . . ?
O2 S1 O1 120.07(9) . . ?
O2 S1 N2 106.70(9) . . ?
O2 S1 C32 108.22(9) . . ?
N2 S1 C32 106.96(9) . . ?
C48 N1 C49 119.4(2) . . ?
C48 N1 C50 120.82(19) . . ?
C50 N1 C49 119.00(19) . . ?
C33 N2 S1 119.80(14) . . ?
C34 N2 S1 118.70(13) . . ?
C34 N2 C33 108.08(16) . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
C28 C27 C26 119.7(2) . . ?
C28 C27 C29 118.4(2) . . ?
C29 C27 C26 122.0(2) . . ?
C27 C28 H28 119.4 . . ?
C31 C28 C27 121.2(2) . . ?
C31 C28 H28 119.4 . . ?
C27 C29 H29 119.5 . . ?
C30 C29 C27 121.0(2) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 120.4 . . ?
C29 C30 C32 119.14(19) . . ?
C32 C30 H30 120.4 . . ?
C28 C31 H31 120.2 . . ?
C28 C31 C32 119.6(2) . . ?
C32 C31 H31 120.2 . . ?
C30 C32 S1 121.05(15) . . ?
C31 C32 S1 118.24(16) . . ?
C31 C32 C30 120.55(19) . . ?
N2 C33 H33A 110.9 . . ?
N2 C33 H33B 110.9 . . ?
N2 C33 C36 104.08(16) . . ?
H33A C33 H33B 109.0 . . ?
C36 C33 H33A 110.9 . . ?
C36 C33 H33B 110.9 . . ?
N2 C34 H34A 111.4 . . ?
N2 C34 H34B 111.4 . . ?
N2 C34 C35 101.86(16) . . ?
H34A C34 H34B 109.3 . . ?
C35 C34 H34A 111.4 . . ?
C35 C34 H34B 111.4 . . ?
C34 C35 H35 109.9 . . ?
C34 C35 C36 103.46(16) . . ?
C34 C35 C37 116.75(18) . . ?
C36 C35 H35 109.9 . . ?
C36 C35 C37 106.66(16) . . ?
C37 C35 H35 109.9 . . ?
C33 C36 C35 105.82(16) . . ?
C33 C36 H36 109.6 . . ?
C35 C36 H36 109.6 . . ?
C42 C36 C33 117.15(17) . . ?
C42 C36 C35 104.89(16) . . ?
C42 C36 H36 109.6 . . ?
C35 C37 H37 108.6 . . ?
C38 C37 C35 118.71(17) . . ?
C38 C37 H37 108.6 . . ?
C38 C37 C39 105.44(17) . . ?
C39 C37 C35 106.36(16) . . ?
C39 C37 H37 108.6 . . ?
C37 C38 H38A 110.8 . . ?
C37 C38 H38B 110.8 . . ?
H38A C38 H38B 108.8 . . ?
C40 C38 C37 104.89(17) . . ?
C40 C38 H38A 110.8 . . ?
C40 C38 H38B 110.8 . . ?
C37 C39 H39 108.8 . . ?
C41 C39 C37 104.29(16) . . ?
C41 C39 H39 108.8 . . ?
C41 C39 C42 120.23(16) . . ?
C42 C39 C37 105.43(16) . . ?
C42 C39 H39 108.8 . . ?
C38 C40 H40A 111.2 . . ?
C38 C40 H40B 111.2 . . ?
C38 C40 C41 102.62(17) . . ?
H40A C40 H40B 109.2 . . ?
C41 C40 H40A 111.2 . . ?
C41 C40 H40B 111.2 . . ?
C39 C41 H41A 111.4 . . ?
C39 C41 H41B 111.4 . . ?
C40 C41 C39 102.09(17) . . ?
C40 C41 H41A 111.4 . . ?
C40 C41 H41B 111.4 . . ?
H41A C41 H41B 109.2 . . ?
C36 C42 H42 105.0 . . ?
C39 C42 C36 105.76(16) . . ?
C39 C42 H42 105.0 . . ?
C43 C42 C36 117.12(17) . . ?
C43 C42 C39 117.65(17) . . ?
C43 C42 H42 105.0 . . ?
C44 C43 C42 121.73(19) . . ?
C45 C43 C42 121.97(18) . . ?
C45 C43 C44 116.08(19) . . ?
C43 C44 H44 118.9 . . ?
C47 C44 C43 122.1(2) . . ?
C47 C44 H44 118.9 . . ?
C43 C45 H45 118.7 . . ?
C46 C45 C43 122.61(19) . . ?
C46 C45 H45 118.7 . . ?
C45 C46 H46 119.5 . . ?
C45 C46 C48 121.01(19) . . ?
C48 C46 H46 119.5 . . ?
C44 C47 H47 119.2 . . ?
C44 C47 C48 121.63(19) . . ?
C48 C47 H47 119.2 . . ?
N1 C48 C46 122.0(2) . . ?
N1 C48 C47 121.5(2) . . ?
C47 C48 C46 116.53(19) . . ?
N1 C49 H49A 109.5 . . ?
N1 C49 H49B 109.5 . . ?
N1 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N1 C50 H50A 109.5 . . ?
N1 C50 H50B 109.5 . . ?
N1 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O3 S2 O4 120.47(9) . . ?
O3 S2 N3 106.50(9) . . ?
O3 S2 C7 106.96(9) . . ?
O4 S2 N3 106.66(9) . . ?
O4 S2 C7 106.25(9) . . ?
N3 S2 C7 109.79(9) . . ?
C8 N3 S2 121.38(13) . . ?
C8 N3 C9 108.51(15) . . ?
C9 N3 S2 120.98(13) . . ?
C23 N4 C24 120.4(2) . . ?
C23 N4 C25 119.5(2) . . ?
C24 N4 C25 118.88(19) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 120.30(19) . . ?
C4 C2 C1 121.35(19) . . ?
C4 C2 C3 118.32(19) . . ?
C2 C3 H3 119.6 . . ?
C6 C3 C2 120.78(19) . . ?
C6 C3 H3 119.6 . . ?
C2 C4 H4 119.2 . . ?
C5 C4 C2 121.61(19) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 120.4 . . ?
C7 C5 C4 119.12(19) . . ?
C7 C5 H5 120.4 . . ?
C3 C6 H6 120.1 . . ?
C3 C6 C7 119.72(18) . . ?
C7 C6 H6 120.1 . . ?
C5 C7 S2 119.43(15) . . ?
C5 C7 C6 120.40(18) . . ?
C6 C7 S2 120.04(15) . . ?
N3 C8 H8A 111.5 . . ?
N3 C8 H8B 111.5 . . ?
N3 C8 C11 101.19(15) . . ?
H8A C8 H8B 109.3 . . ?
C11 C8 H8A 111.5 . . ?
C11 C8 H8B 111.5 . . ?
N3 C9 H9A 111.0 . . ?
N3 C9 H9B 111.0 . . ?
N3 C9 C10 103.65(15) . . ?
H9A C9 H9B 109.0 . . ?
C10 C9 H9A 111.0 . . ?
C10 C9 H9B 111.0 . . ?
C9 C10 H10 109.9 . . ?
C9 C10 C11 105.33(15) . . ?
C11 C10 H10 109.9 . . ?
C17 C10 C9 116.52(16) . . ?
C17 C10 H10 109.9 . . ?
C17 C10 C11 105.04(15) . . ?
C8 C11 C10 103.74(16) . . ?
C8 C11 H11 109.8 . . ?
C8 C11 C15 117.03(17) . . ?
C10 C11 H11 109.8 . . ?
C10 C11 C15 106.42(15) . . ?
C15 C11 H11 109.8 . . ?
H12A C12 H12B 109.3 . . ?
C14 C12 H12A 111.5 . . ?
C14 C12 H12B 111.5 . . ?
C16 C12 H12A 111.5 . . ?
C16 C12 H12B 111.5 . . ?
C16 C12 C14 101.42(17) . . ?
H13A C13 H13B 108.8 . . ?
C14 C13 H13A 110.7 . . ?
C14 C13 H13B 110.7 . . ?
C14 C13 C15 105.03(17) . . ?
C15 C13 H13A 110.7 . . ?
C15 C13 H13B 110.7 . . ?
C12 C14 H14A 111.1 . . ?
C12 C14 H14B 111.1 . . ?
C13 C14 C12 103.40(16) . . ?
C13 C14 H14A 111.1 . . ?
C13 C14 H14B 111.1 . . ?
H14A C14 H14B 109.0 . . ?
C11 C15 H15 108.5 . . ?
C13 C15 C11 118.97(17) . . ?
C13 C15 H15 108.5 . . ?
C13 C15 C16 105.44(16) . . ?
C16 C15 C11 106.52(15) . . ?
C16 C15 H15 108.5 . . ?
C12 C16 C15 104.75(16) . . ?
C12 C16 H16 108.6 . . ?
C12 C16 C17 120.42(16) . . ?
C15 C16 H16 108.6 . . ?
C17 C16 C15 105.18(15) . . ?
C17 C16 H16 108.6 . . ?
C10 C17 C16 105.68(15) . . ?
C10 C17 H17 105.1 . . ?
C16 C17 H17 105.1 . . ?
C18 C17 C10 117.07(16) . . ?
C18 C17 C16 117.37(16) . . ?
C18 C17 H17 105.1 . . ?
C19 C18 C17 121.84(17) . . ?
C20 C18 C17 121.28(17) . . ?
C20 C18 C19 116.65(18) . . ?
C18 C19 H19 119.0 . . ?
C22 C19 C18 122.00(19) . . ?
C22 C19 H19 119.0 . . ?
C18 C20 H20 119.0 . . ?
C21 C20 C18 121.97(19) . . ?
C21 C20 H20 119.0 . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C23 121.27(19) . . ?
C23 C21 H21 119.4 . . ?
C19 C22 H22 119.4 . . ?
C19 C22 C23 121.2(2) . . ?
C23 C22 H22 119.4 . . ?
N4 C23 C21 121.74(19) . . ?
N4 C23 C22 121.3(2) . . ?
C22 C23 C21 116.91(19) . . ?
N4 C24 H24A 109.5 . . ?
N4 C24 H24B 109.5 . . ?
N4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N4 C25 H25A 109.5 . . ?
N4 C25 H25B 109.5 . . ?
N4 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.774
_oxdiff_exptl_absorpt_empirical_full_min 0.557
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane and ethyl acetate'
