# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_yangkaixuan_0913-2_auto
_database_code_depnum_ccdc_archive 'CCDC 2115378'
loop_
_audit_author_name
_audit_author_address
yangkx-minor
;Lanzhou universary
China
;
_audit_update_record             
;
2021-10-13 deposited with the CCDC.	2022-03-04 downloaded from the CCDC.
;
_audit_creation_date             2021-09-13
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C32 H25 N O2 S)'
_chemical_formula_sum            'C64 H50 N2 O4 S2'
_chemical_formula_weight         975.18
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.37881(10)
_cell_length_b                   10.99282(19)
_cell_length_c                   26.0777(2)
_cell_angle_alpha                95.4821(10)
_cell_angle_beta                 90.1949(8)
_cell_angle_gamma                109.3327(13)
_cell_volume                     2523.63(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    51471
_cell_measurement_temperature    280.0(2)
_cell_measurement_theta_max      77.3330
_cell_measurement_theta_min      3.3860
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.370
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0955
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            82431
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.537
_diffrn_reflns_theta_min         3.408
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      280.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     33.00  68.00   0.50    0.05    --   56.00  78.00-165.14   70
  2  ω     45.00  79.00   0.50    0.05    --   68.00  78.00-142.74   68
  3  ω     29.00  54.00   0.50    0.05    --   52.00  78.00 -98.17   50
  4  ω     41.00  66.00   0.50    0.05    --   64.00  77.00 -42.00   50
  5  ω     30.00  59.00   0.50    0.05    --   52.00  76.00-119.54   58
  6  ω     42.00  68.00   0.50    0.05    --   64.00  77.00  24.32   52
  7  ω     34.00  89.00   0.50    0.05    --   56.00  76.00   6.99  110
  8  ω     42.00  71.00   0.50    0.05    --   64.00  75.00  54.54   58
  9  ω     82.00 108.00   0.50    0.05    --   64.00  72.00  20.22   52
 10  ω     45.00  73.00   0.50    0.05    --   68.00  78.00  71.06   56
 11  ω     46.00  72.00   0.50    0.05    --   68.00  75.00  96.42   52
 12  ω     33.00  58.00   0.50    0.05    --   56.00  77.00 120.93   50
 13  ω     41.00  66.00   0.50    0.05    --   64.00  77.00 161.84   50
 14  ω     43.00  68.00   0.50    0.05    --   64.00  72.00  20.22   50
 15  ω    102.00 131.00   0.50    0.05    --   60.00  71.00 -52.33   58
 16  ω     43.00  73.00   0.50    0.05    --   60.00  71.00 -52.33   60
 17  ω     -3.00  51.00   0.50    0.05    --   12.00  58.00 -59.28  108
 18  ω     73.00  98.00   0.50    0.05    --  107.75 -99.00-120.00   50
 19  ω     30.00  92.00   0.50    0.05    --   47.57-122.00-110.00  124
 20  ω     45.00 102.00   0.50    0.05    --   47.57-150.00  87.00  114
 21  ω     56.00 110.00   0.50    0.05    --  107.75-122.00-110.00  108
 22  ω     51.00 129.00   0.50    0.05    --  107.75-150.00  87.00  156
 23  ω     39.00 112.00   0.50    0.05    --  107.75-125.00 120.00  146
 24  ω     38.00 112.00   0.50    0.05    --  107.75-125.00  90.00  148
 25  ω     81.00 106.00   0.50    0.05    --  107.75 -99.00  90.00   50
 26  ω     37.00  62.00   0.50    0.05    --  107.75 -57.00  90.00   50
 27  ω    102.00 135.00   0.50    0.05    --  107.75 122.00 -29.00   66
 28  ω     88.00 113.00   0.50    0.05    --  107.75 150.00 132.00   50
 29  ω     42.00 102.00   0.50    0.05    --  107.75 -77.00-120.00  120
 30  ω     36.00  62.00   0.50    0.05    --  107.75 -57.00 -60.00   52
 31  ω     35.00  72.00   0.50    0.05    --  107.75 -77.00  90.00   74
 32  ω    -25.00  24.00   0.50    0.05    --    4.00  91.00  60.67   98
 33  ω     -2.00  23.00   0.50    0.05    --   28.00  93.00  -4.65   50
 34  ω      4.00  33.00   0.50    0.05    --   28.00  92.00 130.21   58
 35  ω     75.00 100.00   0.50    0.05    --   47.57 150.00 132.00   50
 36  ω    -10.00  16.00   0.50    0.05    --   20.00  95.00 148.18   52
 37  ω    -96.00 -71.00   0.50    0.05    --  -47.57 150.00 132.00   50
 38  ω   -128.00 -90.00   0.50    0.05    -- -100.00 150.00 132.00   76
 39  ω    -98.00 -63.00   0.50    0.05    -- -100.00 122.00 -29.00   70
 40  ω   -109.00 -37.00   0.50    0.05    -- -100.00 125.00 -60.00  144
 41  ω    -57.00 -32.00   0.50    0.05    --  -47.57 122.00 -29.00   50
 42  ω    -66.00 -28.00   0.50    0.05    -- -100.00  57.00 -60.00   76
 43  ω    -69.00 -35.00   0.50    0.05    -- -100.00  57.00   0.00   68
 44  ω   -109.00 -27.00   0.50    0.05    -- -100.00  77.00-120.00  164
 45  ω    -92.00 -28.00   0.50    0.05    -- -100.00  77.00-180.00  128
 46  ω    -51.00 -25.00   0.50    0.05    --  -47.57 -77.00 -30.00   52
 47  ω    -59.00 -33.00   0.50    0.05    --  -56.00 -78.00-120.05   52
 48  ω   -117.00 -91.00   0.50    0.05    --  -56.00 -78.00-120.05   52
 49  ω   -124.00 -99.00   0.50    0.05    --  -88.00 -78.00-119.50   50
 50  ω    -95.00 -65.00   0.50    0.05    --  -88.00 -78.00-119.50   60
 51  ω   -101.00 -75.00   0.50    0.05    --  -47.57 -77.00 -30.00   52
 52  ω   -169.00-143.00   0.50    0.05    --  -96.00 -78.00 161.47   52
 53  ω   -157.00-131.00   0.50    0.05    --  -92.00 -77.00 123.65   52
 54  ω   -130.00 -69.00   0.50    0.05    --  -92.00 -77.00 123.65  122
 55  ω   -107.00 -73.00   0.50    0.05    --  -96.00 -78.00 161.47   68
 56  ω    -56.00 -28.00   0.50    0.05    --  -47.57 -77.00 120.00   56
 57  ω   -156.00 -69.00   0.50    0.05    --  -92.00 -76.00  87.27  174
 58  ω   -165.00 -80.00   0.50    0.05    -- -100.00 -77.00  30.00  170
 59  ω   -107.00 -70.00   0.50    0.05    --  -92.00 -75.00  39.41   74
 60  ω    -90.00 -65.00   0.50    0.05    --  -88.00 -76.00 -50.55   50
 61  ω    -81.00 -49.00   0.50    0.05    --  -72.00 -76.00 -68.35   64
 62  ω    -86.00 -61.00   0.50    0.05    --  -84.00 -76.00 -95.35   50
 63  ω   -121.00 -71.00   0.50    0.05    --  -92.00 -75.00 -90.99  100
 64  ω   -169.00 -77.00   0.50    0.05    -- -100.00 -77.00 -60.00  184
 65  ω    -92.00 -66.00   0.50    0.05    --  -88.00 -74.00  90.64   52
 66  ω    -80.00 -54.00   0.50    0.05    --  -76.00 -74.00  69.78   52
 67  ω    -83.00 -58.00   0.50    0.05    --  -80.00 -74.00 158.63   50
 68  ω    -95.00 -66.00   0.50    0.05    --  -88.00 -75.00 159.37   58
 69  ω   -158.00-108.00   0.50    0.05    --  -88.00 -75.00 159.37  100
 70  ω   -164.00 -70.00   0.50    0.05    --  -92.00 -74.00 130.15  188
 71  ω    -82.00 -55.00   0.50    0.05    --  -76.00 -73.00 165.75   54
 72  ω    -80.00 -55.00   0.50    0.05    --  -76.00 -73.00 118.78   50
 73  ω    -99.00 -67.00   0.50    0.05    --  -88.00 -72.00  48.18   64
 74  ω    -84.00 -59.00   0.50    0.05    --  -80.00 -73.00 -28.83   50
 75  ω    -96.00 -63.00   0.50    0.05    --  -84.00 -72.00 -38.35   66
 76  ω    -85.00 -59.00   0.50    0.05    --  -80.00 -73.00 -68.27   52
 77  ω    -85.00 -59.00   0.50    0.05    --  -80.00 -73.00-112.07   52
 78  ω    -87.00 -61.00   0.50    0.05    --  -80.00 -73.00-174.87   52
 79  ω    -82.00 -47.00   0.50    0.05    --  -68.00 -72.00-171.52   70
 80  ω    -74.00 -48.00   0.50    0.05    --  -68.00 -71.00-160.65   52
 81  ω    -81.00 -55.00   0.50    0.05    --  -76.00 -72.00-132.38   52
 82  ω    -79.00 -48.00   0.50    0.05    --  -68.00 -69.00 -48.53   62
 83  ω   -101.00 -76.00   0.50    0.05    --  -96.00 -69.00-101.23   50
 84  ω   -142.00-116.00   0.50    0.05    --  -96.00 -69.00-101.23   52
 85  ω    -95.00 -65.00   0.50    0.05    --  -84.00 -72.00  22.55   60
 86  ω    -74.00 -48.00   0.50    0.05    --  -68.00 -69.00  66.25   52
 87  ω    -86.00 -60.00   0.50    0.05    --  -80.00 -71.00  87.37   52
 88  ω    -85.00 -58.00   0.50    0.05    --  -76.00 -66.00 121.03   54
 89  ω    -87.00 -50.00   0.50    0.05    --  -68.00 -66.00  78.07   74
 90  ω   -145.00 -80.00   0.50    0.05    -- -100.00 -70.00  74.98  130
 91  ω   -157.00-132.00   0.50    0.05    --  -84.00 -65.00  -5.83   50
 92  ω   -155.00-129.00   0.50    0.05    --  -88.00 -66.00 -48.32   52
 93  ω   -173.00 -82.00   0.50    0.05    -- -100.00 -65.00 -25.86  182
 94  ω    -92.00 -66.00   0.50    0.05    --  -84.00 -65.00  -5.83   52
 95  ω    -80.00 -54.00   0.50    0.05    --  -72.00 -65.00   8.21   52
 96  ω   -100.00 -70.00   0.50    0.05    --  -88.00 -66.00 -48.32   60
 97  ω    -78.00 -52.00   0.50    0.05    --  -68.00 -65.00-108.27   52
 98  ω   -159.00 -70.00   0.50    0.05    --  -88.00 -64.00 -84.85  178
 99  ω   -152.00 -71.00   0.50    0.05    --  -88.00 -64.00-120.27  162
100  ω   -173.00-146.00   0.50    0.05    -- -100.00 -64.00  -0.11   54
101  ω   -170.00 -83.00   0.50    0.05    -- -100.00 -64.00   5.18  174
102  ω   -158.00 -78.00   0.50    0.05    --  -96.00 -64.00 169.90  160
103  ω   -143.00 -76.00   0.50    0.05    --  -92.00 -63.00 178.28  134
104  ω   -139.00 -86.00   0.50    0.05    -- -100.00 -64.00  -0.11  106
105  ω   -163.00 -75.00   0.50    0.05    --  -92.00 -61.00-153.49  176
106  ω   -153.00-119.00   0.50    0.05    --  -80.00 -62.00-167.73   68
107  ω   -101.00 -72.00   0.50    0.05    --  -88.00 -60.00-178.84   58
108  ω    -97.00 -63.00   0.50    0.05    --  -80.00 -62.00-167.73   68
109  ω   -119.00 -66.00   0.50    0.05    --  -47.57-150.00  87.00  106
110  ω    -40.00 -15.00   0.50    0.05    --  -40.00 -82.00 136.43   50
111  ω    -41.00 -16.00   0.50    0.05    --  -44.00 -90.00  63.06   50
112  ω    -40.00 -15.00   0.50    0.05    --  -44.00 -90.00 -83.71   50
113  ω   -138.00 -93.00   0.50    0.05    -- -100.00-122.00-110.00   90
114  ω   -122.00 -81.00   0.50    0.05    -- -100.00-150.00  87.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0114590000
_diffrn_orient_matrix_UB_12      -0.1393866000
_diffrn_orient_matrix_UB_13      -0.0202071000
_diffrn_orient_matrix_UB_21      0.0207554000
_diffrn_orient_matrix_UB_22      -0.0297213000
_diffrn_orient_matrix_UB_23      0.0555445000
_diffrn_orient_matrix_UB_31      -0.1725758000
_diffrn_orient_matrix_UB_32      -0.0444894000
_diffrn_orient_matrix_UB_33      0.0057864000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8699
_reflns_number_total             10097
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_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         0.480
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.068
_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     649
_refine_ls_number_reflns         10097
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0578
_refine_ls_restrained_S_all      1.049
_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)+(0.1195P)²+0.2960P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1656
_refine_ls_wR_factor_ref         0.1722
_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:
 C42(H42), C43(H43), C44(H44), C10(H10), C11(H11), C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B), C25(H25A,H25B)
2.c Aromatic/amide H refined with riding coordinates:
 C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C48(H48), C49(H49),
 C50(H50), C51(H51), C52(H52), C53(H53), C55(H55), C56(H56), C57(H57), C58(H58),
  C60(H60), C61(H61), C62(H62), C63(H63), C64(H64), C2(H2), C3(H3), C4(H4),
 C5(H5), C6(H6), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20),
 C21(H21), C22(H22), C23(H23), C24(H24), C28(H28), C29(H29), C30(H30), C31(H31),
  C32(H32)
;
_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 -0.22527(5) -0.06560(4) 0.19571(2) 0.04800(14) Uani 1 1 d . . . . .
O3 O -0.14457(15) -0.14424(11) 0.33062(5) 0.0503(3) Uani 1 1 d . . . . .
O4 O -0.2541(2) -0.14161(18) 0.45045(6) 0.0809(5) Uani 1 1 d . . . . .
N1 N -0.22260(17) -0.24982(14) 0.24908(6) 0.0467(3) Uani 1 1 d . . . . .
C33 C -0.25147(19) -0.22746(17) 0.20227(7) 0.0461(4) Uani 1 1 d . . . . .
C34 C -0.3068(2) -0.32899(19) 0.15904(7) 0.0514(4) Uani 1 1 d . . . . .
C35 C -0.2986(2) -0.3009(2) 0.10807(8) 0.0582(5) Uani 1 1 d . . . . .
H35 H -0.255720 -0.215593 0.100545 0.070 Uiso 1 1 calc R . . . .
C36 C -0.3538(3) -0.3993(2) 0.06841(8) 0.0695(6) Uani 1 1 d . . . . .
H36 H -0.348002 -0.379584 0.034413 0.083 Uiso 1 1 calc R . . . .
C37 C -0.4171(3) -0.5257(2) 0.07894(9) 0.0734(6) Uani 1 1 d . . . . .
H37 H -0.454649 -0.591167 0.052144 0.088 Uiso 1 1 calc R . . . .
C38 C -0.4250(3) -0.5555(2) 0.12936(10) 0.0749(6) Uani 1 1 d . . . . .
H38 H -0.466852 -0.641165 0.136473 0.090 Uiso 1 1 calc R . . . .
C39 C -0.3708(3) -0.4585(2) 0.16908(9) 0.0651(5) Uani 1 1 d . . . . .
H39 H -0.376796 -0.479157 0.202940 0.078 Uiso 1 1 calc R . . . .
C40 C -0.17228(18) -0.02623(16) 0.26000(6) 0.0431(4) Uani 1 1 d . . . . .
C41 C -0.17914(19) -0.13705(16) 0.28067(6) 0.0435(4) Uani 1 1 d . . . . .
C42 C -0.12206(18) 0.10749(16) 0.28932(6) 0.0411(3) Uani 1 1 d . . . . .
H42 H -0.212516 0.127893 0.299780 0.049 Uiso 1 1 calc R . . . .
C43 C -0.03827(19) 0.09395(16) 0.33829(6) 0.0429(4) Uani 1 1 d . . . . .
H43 H 0.054447 0.078774 0.326912 0.051 Uiso 1 1 calc R . . . .
C44 C -0.1311(2) -0.02712(16) 0.36404(6) 0.0453(4) Uani 1 1 d . . . . .
H44 H -0.074013 -0.029232 0.395288 0.054 Uiso 1 1 calc R . . . .
C45 C -0.2865(2) -0.02943(18) 0.38018(7) 0.0498(4) Uani 1 1 d . . . . .
H45A H -0.357803 -0.066502 0.351225 0.060 Uiso 1 1 calc R . . . .
H45B H -0.284450 0.058852 0.389117 0.060 Uiso 1 1 calc R . . . .
C46 C -0.3414(3) -0.10700(17) 0.42588(7) 0.0552(5) Uani 1 1 d . . . . .
C47 C -0.5015(3) -0.13519(18) 0.44084(8) 0.0610(5) Uani 1 1 d . . . . .
C48 C -0.6105(3) -0.1173(3) 0.40976(12) 0.0856(8) Uani 1 1 d . . . . .
H48 H -0.585249 -0.087747 0.377661 0.103 Uiso 1 1 calc R . . . .
C49 C -0.7567(4) -0.1428(3) 0.42571(16) 0.1123(12) Uani 1 1 d . . . . .
H49 H -0.829455 -0.130315 0.404475 0.135 Uiso 1 1 calc R . . . .
C50 C -0.7946(5) -0.1869(3) 0.47326(19) 0.1218(15) Uani 1 1 d . . . . .
H50 H -0.892261 -0.202053 0.484624 0.146 Uiso 1 1 calc R . . . .
C51 C -0.6889(5) -0.2081(3) 0.50332(14) 0.1143(14) Uani 1 1 d . . . . .
H51 H -0.716044 -0.240896 0.534762 0.137 Uiso 1 1 calc R . . . .
C52 C -0.5421(4) -0.1820(2) 0.48835(9) 0.0857(8) Uani 1 1 d . . . . .
H52 H -0.470491 -0.195576 0.509795 0.103 Uiso 1 1 calc R . . . .
C53 C -0.0430(2) 0.31532(18) 0.37902(7) 0.0547(4) Uani 1 1 d . . . . .
H53 H -0.114339 0.315350 0.354150 0.066 Uiso 1 1 calc R . . . .
C54 C 0.0104(2) 0.21106(17) 0.37804(7) 0.0461(4) Uani 1 1 d . . . . .
C55 C 0.1154(3) 0.2146(2) 0.41672(8) 0.0630(5) Uani 1 1 d . . . . .
H55 H 0.151967 0.145740 0.417236 0.076 Uiso 1 1 calc R . . . .
C56 C 0.1661(3) 0.3180(2) 0.45412(9) 0.0745(6) Uani 1 1 d . . . . .
H56 H 0.236134 0.318188 0.479490 0.089 Uiso 1 1 calc R . . . .
C57 C 0.1136(3) 0.4210(2) 0.45417(9) 0.0717(6) Uani 1 1 d . . . . .
H57 H 0.148361 0.491271 0.479221 0.086 Uiso 1 1 calc R . . . .
C58 C 0.0090(3) 0.4187(2) 0.41664(8) 0.0660(5) Uani 1 1 d . . . . .
H58 H -0.027195 0.487858 0.416599 0.079 Uiso 1 1 calc R . . . .
C59 C -0.03018(18) 0.21138(15) 0.25641(6) 0.0410(3) Uani 1 1 d . . . . .
C60 C 0.1222(2) 0.23668(18) 0.24916(8) 0.0512(4) Uani 1 1 d . . . . .
H60 H 0.172577 0.190003 0.265315 0.061 Uiso 1 1 calc R . . . .
C61 C 0.2017(2) 0.33083(19) 0.21811(8) 0.0570(5) Uani 1 1 d . . . . .
H61 H 0.304268 0.346253 0.213560 0.068 Uiso 1 1 calc R . . . .
C62 C 0.1295(2) 0.4006(2) 0.19432(9) 0.0651(5) Uani 1 1 d . . . . .
H62 H 0.182452 0.463469 0.173507 0.078 Uiso 1 1 calc R . . . .
C63 C -0.0224(3) 0.3771(2) 0.20142(10) 0.0749(7) Uani 1 1 d . . . . .
H63 H -0.071946 0.424872 0.185572 0.090 Uiso 1 1 calc R . . . .
C64 C -0.1014(2) 0.2831(2) 0.23186(8) 0.0598(5) Uani 1 1 d . . . . .
H64 H -0.204187 0.267602 0.235989 0.072 Uiso 1 1 calc R . . . .
S2 S 0.37681(5) 0.07979(4) 0.30700(2) 0.04640(14) Uani 1 1 d . . . . .
O1 O 0.3313(2) 0.14848(18) 0.05895(7) 0.0857(5) Uani 1 1 d . . . . .
O2 O 0.45941(15) 0.11149(13) 0.16400(5) 0.0564(3) Uani 1 1 d . . . . .
N2 N 0.51999(16) 0.23688(14) 0.24300(6) 0.0483(3) Uani 1 1 d . . . . .
C1 C 0.5590(2) 0.33901(18) 0.33190(7) 0.0520(4) Uani 1 1 d . . . . .
C2 C 0.6676(3) 0.45150(19) 0.31934(8) 0.0635(5) Uani 1 1 d . . . . .
H2 H 0.701396 0.457070 0.285878 0.076 Uiso 1 1 calc R . . . .
C3 C 0.7257(3) 0.5550(2) 0.35625(10) 0.0780(7) Uani 1 1 d . . . . .
H3 H 0.798401 0.630198 0.347422 0.094 Uiso 1 1 calc R . . . .
C4 C 0.6782(4) 0.5488(2) 0.40543(11) 0.0885(8) Uani 1 1 d . . . . .
H4 H 0.716970 0.619774 0.429965 0.106 Uiso 1 1 calc R . . . .
C5 C 0.5727(4) 0.4373(3) 0.41861(12) 0.1167(13) Uani 1 1 d . . . . .
H5 H 0.540408 0.432447 0.452265 0.140 Uiso 1 1 calc R . . . .
C6 C 0.5142(4) 0.3324(3) 0.38223(10) 0.0946(9) Uani 1 1 d . . . . .
H6 H 0.444147 0.256551 0.391658 0.114 Uiso 1 1 calc R . . . .
C7 C 0.49505(19) 0.23026(17) 0.29215(7) 0.0466(4) Uani 1 1 d . . . . .
C8 C 0.44333(19) 0.12069(17) 0.21583(7) 0.0453(4) Uani 1 1 d . . . . .
C9 C 0.35829(18) 0.02342(16) 0.24272(6) 0.0432(4) Uani 1 1 d . . . . .
C10 C 0.3490(2) -0.00175(17) 0.13669(7) 0.0498(4) Uani 1 1 d . . . . .
H10 H 0.390064 -0.016744 0.103084 0.060 Uiso 1 1 calc R . . . .
C11 C 0.32884(19) -0.12341(17) 0.16510(7) 0.0454(4) Uani 1 1 d . . . . .
H11 H 0.430526 -0.127553 0.170485 0.054 Uiso 1 1 calc R . . . .
C12 C 0.26592(18) -0.11023(16) 0.21957(6) 0.0420(3) Uani 1 1 d . . . . .
H12 H 0.160670 -0.113696 0.215559 0.050 Uiso 1 1 calc R . . . .
C13 C 0.27032(18) -0.21484(16) 0.25291(7) 0.0434(4) Uani 1 1 d . . . . .
C14 C 0.1413(2) -0.2885(2) 0.27532(8) 0.0590(5) Uani 1 1 d . . . . .
H14 H 0.050106 -0.275177 0.269303 0.071 Uiso 1 1 calc R . . . .
C15 C 0.1461(3) -0.3823(2) 0.30671(10) 0.0735(6) Uani 1 1 d . . . . .
H15 H 0.058208 -0.431244 0.321425 0.088 Uiso 1 1 calc R . . . .
C16 C 0.2795(3) -0.4032(2) 0.31617(9) 0.0684(6) Uani 1 1 d . . . . .
H16 H 0.282531 -0.465798 0.337344 0.082 Uiso 1 1 calc R . . . .
C17 C 0.4090(2) -0.3307(2) 0.29408(9) 0.0651(5) Uani 1 1 d . . . . .
H17 H 0.499887 -0.344448 0.300254 0.078 Uiso 1 1 calc R . . . .
C18 C 0.4044(2) -0.23743(19) 0.26274(8) 0.0549(4) Uani 1 1 d . . . . .
H18 H 0.492562 -0.189025 0.248002 0.066 Uiso 1 1 calc R . . . .
C19 C 0.2413(2) -0.24604(17) 0.13150(7) 0.0466(4) Uani 1 1 d . . . . .
C20 C 0.0873(2) -0.30937(17) 0.13438(7) 0.0512(4) Uani 1 1 d . . . . .
H20 H 0.032579 -0.276822 0.158411 0.061 Uiso 1 1 calc R . . . .
C21 C 0.0134(3) -0.42053(19) 0.10198(8) 0.0611(5) Uani 1 1 d . . . . .
H21 H -0.090009 -0.461491 0.104460 0.073 Uiso 1 1 calc R . . . .
C22 C 0.0920(3) -0.4705(2) 0.06627(9) 0.0711(6) Uani 1 1 d . . . . .
H22 H 0.042647 -0.545122 0.044570 0.085 Uiso 1 1 calc R . . . .
C23 C 0.2445(3) -0.4086(3) 0.06316(10) 0.0811(7) Uani 1 1 d . . . . .
H23 H 0.298778 -0.441742 0.039143 0.097 Uiso 1 1 calc R . . . .
C24 C 0.3187(3) -0.2975(2) 0.09528(9) 0.0658(5) Uani 1 1 d . . . . .
H24 H 0.422132 -0.256924 0.092485 0.079 Uiso 1 1 calc R . . . .
C25 C 0.2057(2) 0.02741(17) 0.12644(7) 0.0495(4) Uani 1 1 d . . . . .
H25A H 0.182110 0.072042 0.157448 0.059 Uiso 1 1 calc R . . . .
H25B H 0.123326 -0.053749 0.118887 0.059 Uiso 1 1 calc R . . . .
C26 C 0.2152(3) 0.11009(18) 0.08194(7) 0.0585(5) Uani 1 1 d . . . . .
C27 C 0.0758(3) 0.13641(17) 0.06635(7) 0.0607(5) Uani 1 1 d . . . . .
C28 C 0.0606(4) 0.1669(2) 0.01626(8) 0.0823(8) Uani 1 1 d . . . . .
H28 H 0.138229 0.173710 -0.006565 0.099 Uiso 1 1 calc R . . . .
C29 C -0.0709(5) 0.1868(2) 0.00076(11) 0.0984(11) Uani 1 1 d . . . . .
H29 H -0.080603 0.207019 -0.032615 0.118 Uiso 1 1 calc R . . . .
C30 C -0.1855(5) 0.1775(3) 0.03337(15) 0.1071(12) Uani 1 1 d . . . . .
H30 H -0.273629 0.189452 0.022140 0.129 Uiso 1 1 calc R . . . .
C31 C -0.1710(4) 0.1502(3) 0.08296(14) 0.1045(10) Uani 1 1 d . . . . .
H31 H -0.248311 0.145746 0.105694 0.125 Uiso 1 1 calc R . . . .
C32 C -0.0406(3) 0.1294(3) 0.09913(10) 0.0806(7) Uani 1 1 d . . . . .
H32 H -0.031772 0.110410 0.132748 0.097 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C33 1.7390(18) . ?
S1 C40 1.7200(17) . ?
O3 C41 1.357(2) . ?
O3 C44 1.453(2) . ?
O4 C46 1.214(3) . ?
N1 C33 1.313(2) . ?
N1 C41 1.360(2) . ?
C33 C34 1.469(3) . ?
C34 C35 1.390(3) . ?
C34 C39 1.401(3) . ?
C35 C36 1.386(3) . ?
C36 C37 1.374(3) . ?
C37 C38 1.382(4) . ?
C38 C39 1.376(3) . ?
C40 C41 1.361(2) . ?
C40 C42 1.514(2) . ?
C42 C43 1.542(2) . ?
C42 C59 1.525(2) . ?
C43 C44 1.545(2) . ?
C43 C54 1.514(2) . ?
C44 C45 1.511(3) . ?
C45 C46 1.523(2) . ?
C46 C47 1.491(3) . ?
C47 C48 1.378(4) . ?
C47 C52 1.393(3) . ?
C48 C49 1.380(4) . ?
C49 C50 1.379(6) . ?
C50 C51 1.354(6) . ?
C51 C52 1.376(5) . ?
C53 C54 1.393(3) . ?
C53 C58 1.382(3) . ?
C54 C55 1.396(3) . ?
C55 C56 1.377(3) . ?
C56 C57 1.376(4) . ?
C57 C58 1.375(4) . ?
C59 C60 1.379(2) . ?
C59 C64 1.386(2) . ?
C60 C61 1.392(2) . ?
C61 C62 1.365(3) . ?
C62 C63 1.378(3) . ?
C63 C64 1.378(3) . ?
S2 C7 1.7397(18) . ?
S2 C9 1.7182(17) . ?
O1 C26 1.213(3) . ?
O2 C8 1.358(2) . ?
O2 C10 1.450(2) . ?
N2 C7 1.308(2) . ?
N2 C8 1.366(2) . ?
C1 C2 1.386(3) . ?
C1 C6 1.380(3) . ?
C1 C7 1.466(2) . ?
C2 C3 1.377(3) . ?
C3 C4 1.360(4) . ?
C4 C5 1.371(4) . ?
C5 C6 1.378(4) . ?
C8 C9 1.362(2) . ?
C9 C12 1.503(2) . ?
C10 C11 1.548(2) . ?
C10 C25 1.509(3) . ?
C11 C12 1.553(2) . ?
C11 C19 1.515(2) . ?
C12 C13 1.517(2) . ?
C13 C14 1.381(2) . ?
C13 C18 1.387(2) . ?
C14 C15 1.387(3) . ?
C15 C16 1.370(3) . ?
C16 C17 1.376(3) . ?
C17 C18 1.382(3) . ?
C19 C20 1.386(3) . ?
C19 C24 1.384(3) . ?
C20 C21 1.387(3) . ?
C21 C22 1.374(4) . ?
C22 C23 1.372(4) . ?
C23 C24 1.384(3) . ?
C25 C26 1.526(2) . ?
C26 C27 1.493(3) . ?
C27 C28 1.397(3) . ?
C27 C32 1.375(4) . ?
C28 C29 1.388(5) . ?
C29 C30 1.356(5) . ?
C30 C31 1.371(5) . ?
C31 C32 1.388(4) . ?

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
C40 S1 C33 89.97(8) . . ?
C41 O3 C44 113.44(12) . . ?
C33 N1 C41 109.83(15) . . ?
N1 C33 S1 114.08(13) . . ?
N1 C33 C34 123.98(16) . . ?
C34 C33 S1 121.90(14) . . ?
C35 C34 C33 122.08(18) . . ?
C35 C34 C39 118.47(19) . . ?
C39 C34 C33 119.45(17) . . ?
C36 C35 C34 120.3(2) . . ?
C37 C36 C35 120.5(2) . . ?
C36 C37 C38 120.0(2) . . ?
C39 C38 C37 120.1(2) . . ?
C38 C39 C34 120.7(2) . . ?
C41 C40 S1 108.07(13) . . ?
C41 C40 C42 124.78(15) . . ?
C42 C40 S1 127.13(12) . . ?
O3 C41 N1 116.87(14) . . ?
O3 C41 C40 125.09(15) . . ?
N1 C41 C40 118.04(15) . . ?
C40 C42 C43 104.80(13) . . ?
C40 C42 C59 112.08(13) . . ?
C59 C42 C43 115.08(13) . . ?
C42 C43 C44 110.86(13) . . ?
C54 C43 C42 116.21(14) . . ?
C54 C43 C44 109.77(13) . . ?
O3 C44 C43 110.36(13) . . ?
O3 C44 C45 109.34(14) . . ?
C45 C44 C43 115.24(14) . . ?
C44 C45 C46 113.06(15) . . ?
O4 C46 C45 120.07(19) . . ?
O4 C46 C47 120.95(17) . . ?
C47 C46 C45 118.95(18) . . ?
C48 C47 C46 122.95(18) . . ?
C48 C47 C52 118.8(2) . . ?
C52 C47 C46 118.2(2) . . ?
C47 C48 C49 120.8(3) . . ?
C48 C49 C50 119.8(4) . . ?
C51 C50 C49 119.7(3) . . ?
C50 C51 C52 121.5(3) . . ?
C51 C52 C47 119.5(3) . . ?
C58 C53 C54 120.52(19) . . ?
C53 C54 C43 124.64(16) . . ?
C53 C54 C55 117.53(18) . . ?
C55 C54 C43 117.83(16) . . ?
C56 C55 C54 121.4(2) . . ?
C57 C56 C55 120.3(2) . . ?
C58 C57 C56 119.1(2) . . ?
C57 C58 C53 121.1(2) . . ?
C60 C59 C42 122.81(14) . . ?
C60 C59 C64 117.82(16) . . ?
C64 C59 C42 119.37(15) . . ?
C59 C60 C61 121.15(16) . . ?
C62 C61 C60 120.16(18) . . ?
C61 C62 C63 119.41(18) . . ?
C62 C63 C64 120.43(19) . . ?
C63 C64 C59 121.04(18) . . ?
C9 S2 C7 89.96(8) . . ?
C8 O2 C10 113.58(13) . . ?
C7 N2 C8 109.93(15) . . ?
C2 C1 C7 119.92(18) . . ?
C6 C1 C2 118.5(2) . . ?
C6 C1 C7 121.55(19) . . ?
C3 C2 C1 120.2(2) . . ?
C4 C3 C2 120.9(2) . . ?
C3 C4 C5 119.5(2) . . ?
C4 C5 C6 120.3(3) . . ?
C5 C6 C1 120.5(3) . . ?
N2 C7 S2 114.17(13) . . ?
N2 C7 C1 123.83(16) . . ?
C1 C7 S2 122.00(14) . . ?
O2 C8 N2 117.04(15) . . ?
O2 C8 C9 125.30(15) . . ?
C9 C8 N2 117.66(15) . . ?
C8 C9 S2 108.27(13) . . ?
C8 C9 C12 125.27(15) . . ?
C12 C9 S2 126.46(12) . . ?
O2 C10 C11 110.76(14) . . ?
O2 C10 C25 109.35(15) . . ?
C25 C10 C11 115.38(14) . . ?
C10 C11 C12 111.77(14) . . ?
C19 C11 C10 111.14(14) . . ?
C19 C11 C12 114.67(14) . . ?
C9 C12 C11 104.75(13) . . ?
C9 C12 C13 112.64(14) . . ?
C13 C12 C11 114.13(14) . . ?
C14 C13 C12 120.87(16) . . ?
C14 C13 C18 118.01(17) . . ?
C18 C13 C12 121.11(15) . . ?
C13 C14 C15 120.83(19) . . ?
C16 C15 C14 120.5(2) . . ?
C15 C16 C17 119.4(2) . . ?
C16 C17 C18 120.2(2) . . ?
C17 C18 C13 121.08(18) . . ?
C20 C19 C11 123.93(16) . . ?
C24 C19 C11 118.32(17) . . ?
C24 C19 C20 117.74(18) . . ?
C19 C20 C21 121.07(19) . . ?
C22 C21 C20 120.5(2) . . ?
C23 C22 C21 118.9(2) . . ?
C22 C23 C24 120.9(2) . . ?
C19 C24 C23 120.9(2) . . ?
C10 C25 C26 113.82(16) . . ?
O1 C26 C25 120.5(2) . . ?
O1 C26 C27 121.56(19) . . ?
C27 C26 C25 117.90(17) . . ?
C28 C27 C26 119.1(2) . . ?
C32 C27 C26 122.55(17) . . ?
C32 C27 C28 118.3(2) . . ?
C29 C28 C27 119.6(3) . . ?
C30 C29 C28 121.2(2) . . ?
C29 C30 C31 119.8(3) . . ?
C30 C31 C32 119.8(4) . . ?
C27 C32 C31 121.2(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 3.296
_oxdiff_exptl_absorpt_empirical_full_min 0.334
####################################################################### 
# 
# 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_yangyq_0826-1_auto
_database_code_depnum_ccdc_archive 'CCDC 2118175'
loop_
_audit_author_name
_audit_author_address
yangkxch
;Lanzhou University
China
;
_audit_update_record             
;
2021-10-27 deposited with the CCDC.	2022-03-04 downloaded from the CCDC.
;
_audit_creation_date             2021-08-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H27 N O2 S'
_chemical_formula_sum            'C33 H27 N O2 S'
_chemical_formula_weight         501.61
_chemical_absolute_configuration AD
_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                   12.0118(2)
_cell_length_b                   12.7811(2)
_cell_length_c                   16.9520(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2602.54(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5319
_cell_measurement_temperature    302.76(10)
_cell_measurement_theta_max      74.5700
_cell_measurement_theta_min      4.3160
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.343
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9855
_diffrn_reflns_point_group_measured_fraction_full 0.917
_diffrn_reflns_point_group_measured_fraction_max 0.857
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.994
_diffrn_reflns_theta_min         4.332
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      302.76(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  27.00   0.50    0.30    --   46.57 -26.00-131.00  100
  2  ω     32.00  61.00   0.50    1.00    --  104.25 -61.00  30.00   58
  3  ω     83.00 110.00   0.50    1.00    --  104.25-125.00 120.00   54
  4  ω     34.00  78.00   0.50    1.00    --  104.25-125.00 120.00   88
  5  ω    -38.00  21.00   0.50    0.30    --  -46.57  37.00  90.00  118
  6  ω   -106.00 -43.00   0.50    1.00    -- -102.00 113.00-124.00  126
  7  ω    -55.00 -29.00   0.50    1.00    -- -102.00  61.00 -60.00   52
  8  ω    -68.00 -43.00   0.50    1.00    -- -102.00  61.00  90.00   50
  9  ω   -167.00 -95.00   0.50    1.00    -- -102.00 -26.00-131.00  144
 10  ω   -107.00 -77.00   0.50    0.30    --  -46.57-125.00 -90.00   60
 11  ω   -175.00 -94.00   0.50    1.00    -- -102.00-103.00  44.00  162
 12  ω   -115.00 -78.00   0.50    0.30    --  -46.57-125.00   0.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0282518000
_diffrn_orient_matrix_UB_12      -0.0115801000
_diffrn_orient_matrix_UB_13      -0.0882204000
_diffrn_orient_matrix_UB_21      0.0328503000
_diffrn_orient_matrix_UB_22      0.1150352000
_diffrn_orient_matrix_UB_23      -0.0139023000
_diffrn_orient_matrix_UB_31      0.1206921000
_diffrn_orient_matrix_UB_32      -0.0340734000
_diffrn_orient_matrix_UB_33      -0.0168936000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.592
_reflns_Friedel_fraction_full    0.811
_reflns_Friedel_fraction_max     0.729
_reflns_number_gt                4158
_reflns_number_total             4657
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.030
_refine_ls_abs_structure_details 
;
 Flack x determined using 1430 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(12)
_refine_ls_extinction_coef       0.0010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4657
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0344
_refine_ls_restrained_S_all      1.007
_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)+(0.0510P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0895
_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:
 C7(H11), C12(H17), C16(H24)
2.b Secondary CH2 refined with riding coordinates:
 C25(H35,H36)
2.c Aromatic/amide H refined with riding coordinates:
 C14(H20), C21(H32), C33(H45), C22(H34), C15(H23), C1(H28), C29(H42), C30(H44),
  C19(H31), C26(H38), C39(H48), C49(H54), C40(H50), C27(H41), C52(H58),
 C59(H62), C63(H65), C60(H64), C53(H61)
2.d Idealised Me refined as rotating group:
 C51(H55,H56,H57)
;
_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 0.35910(5) 0.49300(5) 0.60843(3) 0.04769(17) Uani 1 1 d . . . . .
O002 O 0.55431(15) 0.61634(15) 0.45506(10) 0.0517(4) Uani 1 1 d . . . . .
O004 O 0.6984(2) 0.7257(2) 0.30461(15) 0.0860(7) Uani 1 1 d . . . . .
N003 N 0.42524(16) 0.48091(17) 0.46416(12) 0.0465(5) Uani 1 1 d . . . . .
C1 C 0.48032(19) 0.56128(19) 0.49993(14) 0.0434(5) Uani 1 1 d . . . . .
C2 C 0.45929(19) 0.5800(2) 0.57707(14) 0.0437(5) Uani 1 1 d . . . . .
C3 C 0.51684(19) 0.66159(19) 0.62643(15) 0.0430(5) Uani 1 1 d . . . . .
H3 H 0.466846 0.721667 0.632405 0.052 Uiso 1 1 calc R U . . .
C4 C 0.62023(19) 0.69656(19) 0.57801(15) 0.0431(5) Uani 1 1 d . . . . .
H4 H 0.674215 0.639097 0.579348 0.052 Uiso 1 1 calc R U . . .
C5 C 0.5879(2) 0.7144(2) 0.49151(16) 0.0464(5) Uani 1 1 d . . . . .
H5 H 0.525414 0.763599 0.489361 0.056 Uiso 1 1 calc R U . . .
C6 C 0.3562(2) 0.43819(19) 0.51454(14) 0.0446(5) Uani 1 1 d . . . . .
C7 C 0.27988(19) 0.3520(2) 0.49473(15) 0.0453(5) Uani 1 1 d . . . . .
C8 C 0.2003(2) 0.3165(2) 0.54737(18) 0.0564(7) Uani 1 1 d . . . . .
H8 H 0.195709 0.346056 0.597406 0.068 Uiso 1 1 calc R U . . .
C9 C 0.1273(3) 0.2374(2) 0.52608(19) 0.0654(8) Uani 1 1 d . . . . .
H9 H 0.074490 0.213592 0.561953 0.078 Uiso 1 1 calc R U . . .
C10 C 0.1330(2) 0.1940(2) 0.4520(2) 0.0624(7) Uani 1 1 d . . . . .
H10 H 0.083226 0.141658 0.437574 0.075 Uiso 1 1 calc R U . . .
C11 C 0.2121(2) 0.2276(2) 0.39919(18) 0.0593(7) Uani 1 1 d . . . . .
H11 H 0.216223 0.197710 0.349265 0.071 Uiso 1 1 calc R U . . .
C12 C 0.2855(2) 0.3062(2) 0.42056(16) 0.0518(6) Uani 1 1 d . . . . .
H12 H 0.339192 0.328519 0.384817 0.062 Uiso 1 1 calc R U . . .
C13 C 0.55167(19) 0.62459(19) 0.70789(15) 0.0428(5) Uani 1 1 d . . . . .
C14 C 0.5431(2) 0.6908(2) 0.77243(17) 0.0556(7) Uani 1 1 d . . . . .
H14 H 0.511365 0.756674 0.766302 0.067 Uiso 1 1 calc R U . . .
C15 C 0.5813(3) 0.6600(3) 0.84570(18) 0.0655(8) Uani 1 1 d . . . . .
H15 H 0.575210 0.705857 0.888065 0.079 Uiso 1 1 calc R U . . .
C16 C 0.6284(2) 0.5623(2) 0.85751(17) 0.0570(6) Uani 1 1 d . . . . .
C17 C 0.6367(2) 0.4970(2) 0.79326(16) 0.0546(6) Uani 1 1 d . . . . .
H17 H 0.667971 0.430962 0.799635 0.066 Uiso 1 1 calc R U . . .
C18 C 0.5998(2) 0.5270(2) 0.71980(16) 0.0517(6) Uani 1 1 d . . . . .
H18 H 0.607226 0.481231 0.677467 0.062 Uiso 1 1 calc R U . . .
C19 C 0.6692(3) 0.5289(3) 0.9382(2) 0.0844(11) Uani 1 1 d . . . . .
H19A H 0.623824 0.472478 0.957322 0.127 Uiso 1 1 calc R U . . .
H19B H 0.664421 0.586941 0.973958 0.127 Uiso 1 1 calc R U . . .
H19C H 0.745120 0.506052 0.934424 0.127 Uiso 1 1 calc R U . . .
C20 C 0.67460(19) 0.79076(19) 0.61590(15) 0.0449(5) Uani 1 1 d . . . . .
C21 C 0.7801(2) 0.7825(2) 0.64758(19) 0.0586(7) Uani 1 1 d . . . . .
H21 H 0.819561 0.720285 0.642646 0.070 Uiso 1 1 calc R U . . .
C22 C 0.8272(3) 0.8665(3) 0.6866(2) 0.0737(9) Uani 1 1 d . . . . .
H22 H 0.898581 0.860573 0.707408 0.088 Uiso 1 1 calc R U . . .
C23 C 0.7697(3) 0.9585(3) 0.69494(19) 0.0694(9) Uani 1 1 d . . . . .
H23 H 0.801350 1.014233 0.722132 0.083 Uiso 1 1 calc R U . . .
C24 C 0.6661(3) 0.9679(2) 0.6633(2) 0.0651(8) Uani 1 1 d . . . . .
H24 H 0.627310 1.030493 0.668313 0.078 Uiso 1 1 calc R U . . .
C25 C 0.6185(2) 0.8847(2) 0.62375(18) 0.0562(7) Uani 1 1 d . . . . .
H25 H 0.547730 0.891951 0.602116 0.067 Uiso 1 1 calc R U . . .
C26 C 0.6822(2) 0.7564(2) 0.44157(17) 0.0530(6) Uani 1 1 d . . . . .
H26A H 0.707676 0.821849 0.464279 0.064 Uiso 1 1 calc R U . . .
H26B H 0.743777 0.707357 0.443735 0.064 Uiso 1 1 calc R U . . .
C27 C 0.6523(2) 0.7750(2) 0.35625(17) 0.0546(6) Uani 1 1 d . . . . .
C28 C 0.5680(2) 0.8553(2) 0.33578(16) 0.0510(6) Uani 1 1 d . . . . .
C29 C 0.5430(2) 0.9389(2) 0.38515(18) 0.0597(7) Uani 1 1 d . . . . .
H29 H 0.575918 0.943794 0.434649 0.072 Uiso 1 1 calc R U . . .
C30 C 0.4685(3) 1.0149(3) 0.3601(2) 0.0778(9) Uani 1 1 d . . . . .
H30 H 0.452499 1.071238 0.392901 0.093 Uiso 1 1 calc R U . . .
C31 C 0.4186(3) 1.0081(4) 0.2881(2) 0.0835(11) Uani 1 1 d . . . . .
H31 H 0.368900 1.059764 0.272265 0.100 Uiso 1 1 calc R U . . .
C32 C 0.4411(3) 0.9260(4) 0.2392(2) 0.0849(12) Uani 1 1 d . . . . .
H32 H 0.406381 0.921473 0.190315 0.102 Uiso 1 1 calc R U . . .
C33 C 0.5156(3) 0.8497(3) 0.26247(19) 0.0667(8) Uani 1 1 d . . . . .
H33 H 0.531002 0.794004 0.228892 0.080 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 C2 1.723(2) . ?
S01 C6 1.739(3) . ?
O002 C1 1.365(3) . ?
O002 C5 1.454(3) . ?
O004 C27 1.212(4) . ?
N003 C1 1.364(3) . ?
N003 C6 1.310(3) . ?
C1 C2 1.353(4) . ?
C2 C3 1.505(3) . ?
C3 H3 0.9800 . ?
C3 C4 1.554(3) . ?
C3 C13 1.518(4) . ?
C4 H4 0.9800 . ?
C4 C5 1.534(4) . ?
C4 C20 1.513(3) . ?
C5 H5 0.9800 . ?
C5 C26 1.513(4) . ?
C6 C7 1.472(3) . ?
C7 C8 1.384(4) . ?
C7 C12 1.389(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.386(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.375(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.374(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.385(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.387(4) . ?
C13 C18 1.390(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.381(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.385(4) . ?
C16 C17 1.376(4) . ?
C16 C19 1.514(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.376(4) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.380(4) . ?
C20 C25 1.384(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.382(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.371(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.360(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.381(4) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.509(4) . ?
C27 C28 1.482(4) . ?
C28 C29 1.390(4) . ?
C28 C33 1.395(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.387(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.362(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.365(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.381(6) . ?
C33 H33 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
C2 S01 C6 89.52(12) . . ?
C1 O002 C5 112.84(19) . . ?
C6 N003 C1 109.3(2) . . ?
N003 C1 O002 117.1(2) . . ?
C2 C1 O002 124.7(2) . . ?
C2 C1 N003 118.2(2) . . ?
C1 C2 S01 108.32(18) . . ?
C1 C2 C3 125.0(2) . . ?
C3 C2 S01 126.62(18) . . ?
C2 C3 H3 108.6 . . ?
C2 C3 C4 105.82(19) . . ?
C2 C3 C13 114.6(2) . . ?
C4 C3 H3 108.6 . . ?
C13 C3 H3 108.6 . . ?
C13 C3 C4 110.47(18) . . ?
C3 C4 H4 107.5 . . ?
C5 C4 C3 110.19(19) . . ?
C5 C4 H4 107.5 . . ?
C20 C4 C3 110.5(2) . . ?
C20 C4 H4 107.5 . . ?
C20 C4 C5 113.4(2) . . ?
O002 C5 C4 110.4(2) . . ?
O002 C5 H5 109.0 . . ?
O002 C5 C26 106.0(2) . . ?
C4 C5 H5 109.0 . . ?
C26 C5 C4 113.5(2) . . ?
C26 C5 H5 109.0 . . ?
N003 C6 S01 114.59(18) . . ?
N003 C6 C7 123.9(2) . . ?
C7 C6 S01 121.51(19) . . ?
C8 C7 C6 121.9(2) . . ?
C8 C7 C12 118.6(2) . . ?
C12 C7 C6 119.5(2) . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.5(3) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(3) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.8(3) . . ?
C12 C11 H11 120.1 . . ?
C7 C12 H12 119.6 . . ?
C11 C12 C7 120.8(3) . . ?
C11 C12 H12 119.6 . . ?
C14 C13 C3 120.5(2) . . ?
C14 C13 C18 117.6(2) . . ?
C18 C13 C3 121.8(2) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.7(3) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.5(3) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C19 121.1(3) . . ?
C17 C16 C15 117.5(3) . . ?
C17 C16 C19 121.4(3) . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.6(3) . . ?
C18 C17 H17 119.2 . . ?
C13 C18 H18 119.5 . . ?
C17 C18 C13 121.0(3) . . ?
C17 C18 H18 119.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C4 120.1(2) . . ?
C21 C20 C25 118.4(2) . . ?
C25 C20 C4 121.4(2) . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(3) . . ?
C25 C24 H24 119.9 . . ?
C20 C25 H25 119.6 . . ?
C24 C25 C20 120.8(3) . . ?
C24 C25 H25 119.6 . . ?
C5 C26 H26A 108.7 . . ?
C5 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C27 C26 C5 114.4(2) . . ?
C27 C26 H26A 108.7 . . ?
C27 C26 H26B 108.7 . . ?
O004 C27 C26 120.1(3) . . ?
O004 C27 C28 120.2(3) . . ?
C28 C27 C26 119.8(2) . . ?
C29 C28 C27 122.6(3) . . ?
C29 C28 C33 118.6(3) . . ?
C33 C28 C27 118.8(3) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.6(3) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.9(4) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.4(4) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.9(3) . . ?
C33 C32 H32 120.1 . . ?
C28 C33 H33 119.7 . . ?
C32 C33 C28 120.7(4) . . ?
C32 C33 H33 119.7 . . ?

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
S01 C2 C3 C4 164.52(18) . . . . ?
S01 C2 C3 C13 42.6(3) . . . . ?
S01 C6 C7 C8 5.7(3) . . . . ?
S01 C6 C7 C12 -175.9(2) . . . . ?
O002 C1 C2 S01 179.07(19) . . . . ?
O002 C1 C2 C3 -2.4(4) . . . . ?
O002 C5 C26 C27 58.9(3) . . . . ?
O004 C27 C28 C29 -155.4(3) . . . . ?
O004 C27 C28 C33 21.4(4) . . . . ?
N003 C1 C2 S01 -1.9(3) . . . . ?
N003 C1 C2 C3 176.7(2) . . . . ?
N003 C6 C7 C8 -173.1(3) . . . . ?
N003 C6 C7 C12 5.3(4) . . . . ?
C1 O002 C5 C4 47.9(3) . . . . ?
C1 O002 C5 C26 171.12(19) . . . . ?
C1 N003 C6 S01 -1.6(3) . . . . ?
C1 N003 C6 C7 177.3(2) . . . . ?
C1 C2 C3 C4 -13.8(3) . . . . ?
C1 C2 C3 C13 -135.8(3) . . . . ?
C2 S01 C6 N003 0.5(2) . . . . ?
C2 S01 C6 C7 -178.4(2) . . . . ?
C2 C3 C4 C5 45.0(3) . . . . ?
C2 C3 C4 C20 171.02(19) . . . . ?
C2 C3 C13 C14 -141.8(2) . . . . ?
C2 C3 C13 C18 42.6(3) . . . . ?
C3 C4 C5 O002 -65.5(3) . . . . ?
C3 C4 C5 C26 175.7(2) . . . . ?
C3 C4 C20 C21 114.1(3) . . . . ?
C3 C4 C20 C25 -62.2(3) . . . . ?
C3 C13 C14 C15 -175.8(3) . . . . ?
C3 C13 C18 C17 176.3(2) . . . . ?
C4 C3 C13 C14 98.8(3) . . . . ?
C4 C3 C13 C18 -76.8(3) . . . . ?
C4 C5 C26 C27 -179.8(2) . . . . ?
C4 C20 C21 C22 -175.9(3) . . . . ?
C4 C20 C25 C24 175.5(3) . . . . ?
C5 O002 C1 N003 165.9(2) . . . . ?
C5 O002 C1 C2 -15.1(3) . . . . ?
C5 C4 C20 C21 -121.7(3) . . . . ?
C5 C4 C20 C25 62.0(3) . . . . ?
C5 C26 C27 O004 -116.7(3) . . . . ?
C5 C26 C27 C28 64.6(3) . . . . ?
C6 S01 C2 C1 0.71(19) . . . . ?
C6 S01 C2 C3 -177.8(2) . . . . ?
C6 N003 C1 O002 -178.6(2) . . . . ?
C6 N003 C1 C2 2.3(3) . . . . ?
C6 C7 C8 C9 178.0(3) . . . . ?
C6 C7 C12 C11 -177.6(2) . . . . ?
C7 C8 C9 C10 -0.5(5) . . . . ?
C8 C7 C12 C11 0.9(4) . . . . ?
C8 C9 C10 C11 1.0(5) . . . . ?
C9 C10 C11 C12 -0.6(5) . . . . ?
C10 C11 C12 C7 -0.4(4) . . . . ?
C12 C7 C8 C9 -0.4(4) . . . . ?
C13 C3 C4 C5 169.5(2) . . . . ?
C13 C3 C4 C20 -64.4(2) . . . . ?
C13 C14 C15 C16 -0.5(5) . . . . ?
C14 C13 C18 C17 0.6(4) . . . . ?
C14 C15 C16 C17 0.5(4) . . . . ?
C14 C15 C16 C19 -179.5(3) . . . . ?
C15 C16 C17 C18 0.0(4) . . . . ?
C16 C17 C18 C13 -0.6(4) . . . . ?
C18 C13 C14 C15 -0.1(4) . . . . ?
C19 C16 C17 C18 -179.9(3) . . . . ?
C20 C4 C5 O002 170.15(19) . . . . ?
C20 C4 C5 C26 51.3(3) . . . . ?
C20 C21 C22 C23 0.6(5) . . . . ?
C21 C20 C25 C24 -0.9(4) . . . . ?
C21 C22 C23 C24 -1.2(5) . . . . ?
C22 C23 C24 C25 0.8(5) . . . . ?
C23 C24 C25 C20 0.3(5) . . . . ?
C25 C20 C21 C22 0.5(4) . . . . ?
C26 C27 C28 C29 23.3(4) . . . . ?
C26 C27 C28 C33 -159.9(2) . . . . ?
C27 C28 C29 C30 175.8(3) . . . . ?
C27 C28 C33 C32 -176.4(3) . . . . ?
C28 C29 C30 C31 0.8(5) . . . . ?
C29 C28 C33 C32 0.5(4) . . . . ?
C29 C30 C31 C32 0.0(5) . . . . ?
C30 C31 C32 C33 -0.5(6) . . . . ?
C31 C32 C33 C28 0.3(5) . . . . ?
C33 C28 C29 C30 -1.0(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 7.420
_oxdiff_exptl_absorpt_empirical_full_min 0.563
####################################################################### 
# 
# 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_yangkx_0910_auto
_database_code_depnum_ccdc_archive 'CCDC 2115385'
loop_
_audit_author_name
_audit_author_address
yangkx-major
;Lanzhou universary
China
;
_audit_update_record             
;
2021-10-13 deposited with the CCDC.	2022-03-04 downloaded from the CCDC.
;
_audit_creation_date             2021-09-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H25 N O2 S'
_chemical_formula_sum            'C32 H25 N O2 S'
_chemical_formula_weight         487.59
_chemical_absolute_configuration ?
_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                   11.9830(2)
_cell_length_b                   13.0537(3)
_cell_length_c                   16.2653(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2544.27(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7620
_cell_measurement_temperature    298.07(14)
_cell_measurement_theta_max      77.3460
_cell_measurement_theta_min      4.5640
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.899
_exptl_absorpt_coefficient_mu    1.359
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12576
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.584
_diffrn_reflns_theta_min         4.583
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.07(14)
_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 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     82.00 175.00   0.50    0.79    --  107.75  83.00  94.00  186
  2  ω    109.00 165.00   0.50    0.79    --  107.75  37.00   0.00  112
  3  ω    -22.00  11.00   0.50    0.20    --   47.57 -19.00 -90.00   66
  4  ω    -25.00   1.00   0.50    0.20    --   47.57 -19.00-150.00   52
  5  ω    -26.00  13.00   0.50    0.20    --   47.57 -19.00-120.00   78
  6  ω     -3.00  22.00   0.50    0.20    --   47.57 -19.00   0.00   50
  7  ω     38.00  63.00   0.50    0.79    --  107.75 -57.00  30.00   50
  8  ω     45.00  99.00   0.50    0.79    --  107.75 -77.00 120.00  108
  9  ω     35.00  63.00   0.50    0.79    --  107.75 -57.00 120.00   56
 10  ω     35.00  60.00   0.50    0.79    --  107.75 -57.00   0.00   50
 11  ω     36.00  99.00   0.50    0.79    --  107.75 -77.00-180.00  126
 12  ω     36.00 111.00   0.50    0.79    --  107.75-125.00  87.00  150
 13  ω     47.00  91.00   0.50    0.79    --  107.75 -99.00  90.00   88
 14  ω    -45.00  24.00   0.50    0.20    --  -47.57  39.00 -59.00  138
 15  ω    -16.00  16.00   0.50    0.20    --  -47.57  19.00 -90.00   64
 16  ω    -69.00 -32.00   0.50    0.79    -- -100.00  57.00 -60.00   74
 17  ω    -69.00 -44.00   0.50    0.79    -- -100.00  57.00 -30.00   50
 18  ω    -33.00 -27.00   0.50    0.79    -- -100.00  57.00  30.00   12
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0925014000
_diffrn_orient_matrix_UB_12      -0.0700906000
_diffrn_orient_matrix_UB_13      -0.0342284000
_diffrn_orient_matrix_UB_21      -0.0632375000
_diffrn_orient_matrix_UB_22      0.0946877000
_diffrn_orient_matrix_UB_23      -0.0319608000
_diffrn_orient_matrix_UB_31      0.0629906000
_diffrn_orient_matrix_UB_32      -0.0077208000
_diffrn_orient_matrix_UB_33      -0.0823059000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.711
_reflns_Friedel_fraction_full    0.962
_reflns_Friedel_fraction_max     0.885
_reflns_number_gt                4304
_reflns_number_total             5047
_reflns_odcompleteness_completeness 99.19
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.030
_refine_ls_abs_structure_details 
;
 Flack x determined using 1551 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.014(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5047
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0374
_refine_ls_restrained_S_all      1.042
_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)+(0.0599P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1010
_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:
 C10(H10), C11(H11), C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C16(H16), C17(H17), C18(H18),
 C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C31(H31)
;
_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 0.36068(5) 0.51166(6) 0.38450(4) 0.05814(19) Uani 1 1 d . . . . .
O1 O 0.55597(15) 0.39323(15) 0.54532(11) 0.0569(4) Uani 1 1 d . . . . .
O2 O 0.6864(2) 0.2727(2) 0.70519(14) 0.0909(8) Uani 1 1 d . . . . .
N1 N 0.42598(16) 0.52512(18) 0.53476(12) 0.0523(5) Uani 1 1 d . . . . .
C1 C 0.2850(2) 0.6966(2) 0.57785(18) 0.0617(7) Uani 1 1 d . . . . .
H1 H 0.333961 0.671260 0.617306 0.074 Uiso 1 1 calc R U . . .
C2 C 0.2159(3) 0.7774(3) 0.5973(2) 0.0729(8) Uani 1 1 d . . . . .
H2 H 0.218042 0.805793 0.649761 0.087 Uiso 1 1 calc R U . . .
C3 C 0.1435(3) 0.8163(3) 0.5391(2) 0.0777(9) Uani 1 1 d . . . . .
H3 H 0.097212 0.871202 0.551977 0.093 Uiso 1 1 calc R U . . .
C4 C 0.1401(3) 0.7736(3) 0.4624(2) 0.0790(9) Uani 1 1 d . . . . .
H4 H 0.091269 0.799500 0.423174 0.095 Uiso 1 1 calc R U . . .
C5 C 0.2094(2) 0.6918(3) 0.44276(18) 0.0681(8) Uani 1 1 d . . . . .
H5 H 0.206438 0.663171 0.390453 0.082 Uiso 1 1 calc R U . . .
C6 C 0.28275(19) 0.6526(2) 0.50062(16) 0.0528(6) Uani 1 1 d . . . . .
C7 C 0.3572(2) 0.5665(2) 0.48195(14) 0.0525(6) Uani 1 1 d . . . . .
C8 C 0.48144(19) 0.4460(2) 0.49803(15) 0.0505(5) Uani 1 1 d . . . . .
C9 C 0.46067(19) 0.4269(2) 0.41803(16) 0.0515(6) Uani 1 1 d . . . . .
C10 C 0.51934(18) 0.3481(2) 0.36692(15) 0.0496(5) Uani 1 1 d . . . . .
H10 H 0.469626 0.289017 0.360445 0.060 Uiso 1 1 calc R U . . .
C11 C 0.62306(18) 0.3136(2) 0.41755(15) 0.0490(5) Uani 1 1 d . . . . .
H11 H 0.677764 0.369402 0.415851 0.059 Uiso 1 1 calc R U . . .
C12 C 0.58981(19) 0.2971(2) 0.50788(16) 0.0510(5) Uani 1 1 d . . . . .
H12 H 0.527133 0.248981 0.510135 0.061 Uiso 1 1 calc R U . . .
C13 C 0.6841(2) 0.2563(2) 0.56077(16) 0.0570(6) Uani 1 1 d . . . . .
H13A H 0.715719 0.196433 0.534219 0.068 Uiso 1 1 calc R U . . .
H13B H 0.742173 0.307889 0.564040 0.068 Uiso 1 1 calc R U . . .
C14 C 0.6491(2) 0.2277(2) 0.64644(16) 0.0591(6) Uani 1 1 d . . . . .
C15 C 0.5685(2) 0.1413(2) 0.65899(16) 0.0578(6) Uani 1 1 d . . . . .
C16 C 0.5140(2) 0.1340(3) 0.73409(18) 0.0705(8) Uani 1 1 d . . . . .
H16 H 0.526454 0.183464 0.774216 0.085 Uiso 1 1 calc R U . . .
C17 C 0.4419(3) 0.0545(4) 0.7498(2) 0.0902(12) Uani 1 1 d . . . . .
H17 H 0.405067 0.050838 0.800063 0.108 Uiso 1 1 calc R U . . .
C18 C 0.4243(3) -0.0190(4) 0.6915(3) 0.0929(12) Uani 1 1 d . . . . .
H18 H 0.376066 -0.073115 0.702434 0.111 Uiso 1 1 calc R U . . .
C19 C 0.4777(3) -0.0136(3) 0.6163(3) 0.0867(10) Uani 1 1 d . . . . .
H19 H 0.465327 -0.063742 0.576714 0.104 Uiso 1 1 calc R U . . .
C20 C 0.5501(3) 0.0673(3) 0.6001(2) 0.0687(7) Uani 1 1 d . . . . .
H20 H 0.586048 0.071411 0.549493 0.082 Uiso 1 1 calc R U . . .
C21 C 0.67660(19) 0.2203(2) 0.37999(15) 0.0503(5) Uani 1 1 d . . . . .
C22 C 0.6198(2) 0.1290(2) 0.37269(17) 0.0598(6) Uani 1 1 d . . . . .
H22 H 0.547022 0.124057 0.392184 0.072 Uiso 1 1 calc R U . . .
C23 C 0.6695(3) 0.0445(3) 0.33676(19) 0.0694(8) Uani 1 1 d . . . . .
H23 H 0.630500 -0.016857 0.332423 0.083 Uiso 1 1 calc R U . . .
C24 C 0.7771(3) 0.0516(3) 0.30744(19) 0.0766(9) Uani 1 1 d . . . . .
H24 H 0.810611 -0.004766 0.282666 0.092 Uiso 1 1 calc R U . . .
C25 C 0.8341(3) 0.1413(3) 0.3148(2) 0.0764(9) Uani 1 1 d . . . . .
H25 H 0.907025 0.145631 0.295503 0.092 Uiso 1 1 calc R U . . .
C26 C 0.7851(2) 0.2260(3) 0.35061(18) 0.0636(7) Uani 1 1 d . . . . .
H26 H 0.824914 0.286916 0.355046 0.076 Uiso 1 1 calc R U . . .
C27 C 0.5377(3) 0.3227(3) 0.21395(18) 0.0685(8) Uani 1 1 d . . . . .
H27 H 0.500812 0.260426 0.219634 0.082 Uiso 1 1 calc R U . . .
C28 C 0.5754(3) 0.3534(4) 0.1375(2) 0.0882(11) Uani 1 1 d . . . . .
H28 H 0.563646 0.311412 0.092064 0.106 Uiso 1 1 calc R U . . .
C29 C 0.6298(3) 0.4451(4) 0.12782(19) 0.0860(11) Uani 1 1 d . . . . .
H29 H 0.655005 0.465190 0.076207 0.103 Uiso 1 1 calc R U . . .
C30 C 0.6467(3) 0.5064(3) 0.19450(18) 0.0764(9) Uani 1 1 d . . . . .
H30 H 0.683650 0.568588 0.188354 0.092 Uiso 1 1 calc R U . . .
C31 C 0.6092(2) 0.4767(3) 0.27103(17) 0.0630(7) Uani 1 1 d . . . . .
H31 H 0.620652 0.519449 0.315987 0.076 Uiso 1 1 calc R U . . .
C32 C 0.55471(19) 0.3841(2) 0.28192(16) 0.0526(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C7 1.740(3) . ?
S1 C9 1.720(3) . ?
O1 C8 1.365(3) . ?
O1 C12 1.452(3) . ?
O2 C14 1.207(4) . ?
N1 C7 1.307(3) . ?
N1 C8 1.366(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.378(4) . ?
C1 C6 1.381(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.382(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.366(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.390(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.386(4) . ?
C6 C7 1.467(4) . ?
C8 C9 1.348(4) . ?
C9 C10 1.498(4) . ?
C10 H10 0.9800 . ?
C10 C11 1.557(3) . ?
C10 C32 1.521(4) . ?
C11 H11 0.9800 . ?
C11 C12 1.537(4) . ?
C11 C21 1.506(4) . ?
C12 H12 0.9800 . ?
C12 C13 1.517(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.502(4) . ?
C14 C15 1.499(4) . ?
C15 C16 1.389(4) . ?
C15 C20 1.379(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.374(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.366(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.382(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.392(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.378(4) . ?
C21 C26 1.388(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.383(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.377(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.362(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.380(5) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.383(5) . ?
C27 C32 1.380(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.372(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.363(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.379(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.385(4) . ?

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
C9 S1 C7 89.57(13) . . ?
C8 O1 C12 112.48(19) . . ?
C7 N1 C8 109.4(2) . . ?
C2 C1 H1 119.5 . . ?
C2 C1 C6 121.0(3) . . ?
C6 C1 H1 119.5 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.1(3) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 118.5(3) . . ?
C1 C6 C7 119.6(2) . . ?
C5 C6 C7 121.9(2) . . ?
N1 C7 S1 114.4(2) . . ?
N1 C7 C6 124.3(2) . . ?
C6 C7 S1 121.23(18) . . ?
O1 C8 N1 117.0(2) . . ?
C9 C8 O1 124.8(2) . . ?
C9 C8 N1 118.2(2) . . ?
C8 C9 S1 108.4(2) . . ?
C8 C9 C10 125.2(2) . . ?
C10 C9 S1 126.37(19) . . ?
C9 C10 H10 108.3 . . ?
C9 C10 C11 106.2(2) . . ?
C9 C10 C32 115.0(2) . . ?
C11 C10 H10 108.3 . . ?
C32 C10 H10 108.3 . . ?
C32 C10 C11 110.34(18) . . ?
C10 C11 H11 107.7 . . ?
C12 C11 C10 109.81(18) . . ?
C12 C11 H11 107.7 . . ?
C21 C11 C10 111.03(19) . . ?
C21 C11 H11 107.7 . . ?
C21 C11 C12 112.6(2) . . ?
O1 C12 C11 110.6(2) . . ?
O1 C12 H12 108.9 . . ?
O1 C12 C13 105.9(2) . . ?
C11 C12 H12 108.9 . . ?
C13 C12 C11 113.5(2) . . ?
C13 C12 H12 108.9 . . ?
C12 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 C12 113.9(2) . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
O2 C14 C13 120.7(3) . . ?
O2 C14 C15 119.8(3) . . ?
C15 C14 C13 119.5(2) . . ?
C16 C15 C14 118.3(3) . . ?
C20 C15 C14 122.4(3) . . ?
C20 C15 C16 119.2(3) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.8(4) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.9(3) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.5(4) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.7(4) . . ?
C20 C19 H19 120.2 . . ?
C15 C20 C19 120.0(3) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C11 121.6(2) . . ?
C22 C21 C26 118.6(3) . . ?
C26 C21 C11 119.7(2) . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.9(3) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.7(3) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.8(3) . . ?
C26 C25 H25 119.6 . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 120.1(3) . . ?
C25 C26 H26 120.0 . . ?
C28 C27 H27 119.9 . . ?
C32 C27 H27 119.9 . . ?
C32 C27 C28 120.3(4) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.7(3) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.5(3) . . ?
C30 C29 H29 120.3 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.3(4) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 121.0(3) . . ?
C32 C31 H31 119.5 . . ?
C27 C32 C10 120.5(3) . . ?
C27 C32 C31 118.3(3) . . ?
C31 C32 C10 121.1(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
S1 C9 C10 C11 164.18(19) . . . . ?
S1 C9 C10 C32 41.8(3) . . . . ?
O1 C8 C9 S1 179.7(2) . . . . ?
O1 C8 C9 C10 -2.9(4) . . . . ?
O1 C12 C13 C14 65.6(3) . . . . ?
O2 C14 C15 C16 18.5(4) . . . . ?
O2 C14 C15 C20 -159.0(3) . . . . ?
N1 C8 C9 S1 -1.7(3) . . . . ?
N1 C8 C9 C10 175.7(2) . . . . ?
C1 C2 C3 C4 0.5(6) . . . . ?
C1 C6 C7 S1 -177.7(2) . . . . ?
C1 C6 C7 N1 1.7(4) . . . . ?
C2 C1 C6 C5 0.2(5) . . . . ?
C2 C1 C6 C7 -179.8(3) . . . . ?
C2 C3 C4 C5 -0.2(6) . . . . ?
C3 C4 C5 C6 -0.1(6) . . . . ?
C4 C5 C6 C1 0.2(5) . . . . ?
C4 C5 C6 C7 -179.9(3) . . . . ?
C5 C6 C7 S1 2.3(4) . . . . ?
C5 C6 C7 N1 -178.3(3) . . . . ?
C6 C1 C2 C3 -0.5(5) . . . . ?
C7 S1 C9 C8 0.6(2) . . . . ?
C7 S1 C9 C10 -176.8(2) . . . . ?
C7 N1 C8 O1 -179.1(2) . . . . ?
C7 N1 C8 C9 2.1(3) . . . . ?
C8 O1 C12 C11 48.4(3) . . . . ?
C8 O1 C12 C13 171.7(2) . . . . ?
C8 N1 C7 S1 -1.5(3) . . . . ?
C8 N1 C7 C6 179.1(2) . . . . ?
C8 C9 C10 C11 -12.8(3) . . . . ?
C8 C9 C10 C32 -135.2(3) . . . . ?
C9 S1 C7 N1 0.5(2) . . . . ?
C9 S1 C7 C6 180.0(2) . . . . ?
C9 C10 C11 C12 44.0(3) . . . . ?
C9 C10 C11 C21 169.2(2) . . . . ?
C9 C10 C32 C27 -135.7(3) . . . . ?
C9 C10 C32 C31 47.3(3) . . . . ?
C10 C11 C12 O1 -65.2(2) . . . . ?
C10 C11 C12 C13 176.0(2) . . . . ?
C10 C11 C21 C22 -61.6(3) . . . . ?
C10 C11 C21 C26 117.4(2) . . . . ?
C11 C10 C32 C27 104.1(3) . . . . ?
C11 C10 C32 C31 -72.9(3) . . . . ?
C11 C12 C13 C14 -172.9(2) . . . . ?
C11 C21 C22 C23 178.9(2) . . . . ?
C11 C21 C26 C25 -178.9(3) . . . . ?
C12 O1 C8 N1 166.0(2) . . . . ?
C12 O1 C8 C9 -15.4(3) . . . . ?
C12 C11 C21 C22 62.0(3) . . . . ?
C12 C11 C21 C26 -119.0(3) . . . . ?
C12 C13 C14 O2 -116.2(3) . . . . ?
C12 C13 C14 C15 64.8(3) . . . . ?
C13 C14 C15 C16 -162.5(2) . . . . ?
C13 C14 C15 C20 20.0(4) . . . . ?
C14 C15 C16 C17 -178.0(3) . . . . ?
C14 C15 C20 C19 177.4(3) . . . . ?
C15 C16 C17 C18 0.8(5) . . . . ?
C16 C15 C20 C19 -0.1(4) . . . . ?
C16 C17 C18 C19 -0.7(6) . . . . ?
C17 C18 C19 C20 0.2(6) . . . . ?
C18 C19 C20 C15 0.2(5) . . . . ?
C20 C15 C16 C17 -0.4(4) . . . . ?
C21 C11 C12 O1 170.54(18) . . . . ?
C21 C11 C12 C13 51.7(3) . . . . ?
C21 C22 C23 C24 -0.3(4) . . . . ?
C22 C21 C26 C25 0.1(4) . . . . ?
C22 C23 C24 C25 0.7(5) . . . . ?
C23 C24 C25 C26 -0.7(5) . . . . ?
C24 C25 C26 C21 0.3(5) . . . . ?
C26 C21 C22 C23 -0.1(4) . . . . ?
C27 C28 C29 C30 -0.1(6) . . . . ?
C28 C27 C32 C10 -176.6(3) . . . . ?
C28 C27 C32 C31 0.5(4) . . . . ?
C28 C29 C30 C31 -0.1(5) . . . . ?
C29 C30 C31 C32 0.5(5) . . . . ?
C30 C31 C32 C10 176.3(3) . . . . ?
C30 C31 C32 C27 -0.7(4) . . . . ?
C32 C10 C11 C12 169.3(2) . . . . ?
C32 C10 C11 C21 -65.5(3) . . . . ?
C32 C27 C28 C29 -0.1(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 2.343
_oxdiff_exptl_absorpt_empirical_full_min 0.610
