# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_101-2
_database_code_depnum_ccdc_archive 'CCDC 2287034'
loop_
_audit_author_name
_audit_author_address
'Rao weidong'
;Nanjing Forestry University
China
;
_audit_update_record             
;
2023-08-06 deposited with the CCDC.	2023-11-27 downloaded from the CCDC.
;
_audit_creation_date             2022-05-06
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H23 N O4 S'
_chemical_formula_sum            'C24 H23 N O4 S'
_chemical_formula_weight         421.49
_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                   9.0233(2)
_cell_length_b                   10.7494(2)
_cell_length_c                   10.9235(2)
_cell_angle_alpha                93.559(2)
_cell_angle_beta                 94.415(2)
_cell_angle_gamma                95.578(2)
_cell_volume                     1048.79(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9144
_cell_measurement_temperature    199.99(10)
_cell_measurement_theta_max      71.3800
_cell_measurement_theta_min      4.0600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.627
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10782
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.677
_diffrn_reflns_theta_min         4.069
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      199.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_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     91.00 132.00   0.50    0.50    --   42.30  19.00  60.00   82
  2  ω    -47.00 -22.00   0.50    0.50    --   42.30  19.00  60.00   50
  3  ω     56.00  82.00   0.50    0.50    --   42.30 -82.00 -30.00   52
  4  ω    -33.00  19.00   0.50    0.50    --   42.30 -82.00 -30.00  104
  5  ω     86.00 111.00   0.50    0.50    --   42.30  77.00-150.00   50
  6  ω     84.00 130.00   0.50    0.50    --   42.30  77.00 -30.00   92
  7  ω     16.00  63.00   0.50    0.50    --   42.30  19.00  60.00   94
  8  ω     71.00 179.00   0.50    0.50    --  101.60  50.00-180.00  216
  9  ω     83.00 134.00   0.50    0.50    --  101.60  77.00-180.00  102
 10  ω    132.00 190.00   0.50    0.50    --  101.60  77.00  90.00  116
 11  ω     79.00 129.00   0.50    0.50    --  101.60  77.00  90.00  100
 12  ω     61.00  89.00   0.50    0.50    --  101.60  38.00  60.00   56
 13  ω    155.00 180.00   0.50    0.50    --  101.60  38.00  60.00   50
 14  ω     32.00 131.00   0.50    0.50    --  101.60 -50.00 -60.00  198
 15  ω     95.00 184.00   0.50    0.50    --  101.60  82.00  30.00  178
 16  ω     69.00 141.00   0.50    0.50    --  101.60  63.00 150.00  144
 17  ω    -23.00  33.00   0.50    0.50    --   42.30 -77.00 -60.00  112
 18  ω      6.00  33.00   0.50    0.50    --   42.30 -82.00-120.00   54
 19  ω     38.00  74.00   0.50    0.50    --   42.30 -77.00 -60.00   72
 20  ω    -20.00  72.00   0.50    0.50    --   42.30 -82.00  90.00  184
 21  ω      3.00  85.00   0.50    0.50    --   42.30 -82.00 150.00  164
 22  ω    -28.00  -3.00   0.50    0.50    --   42.30 -82.00-120.00   50
 23  ω     59.00 139.00   0.50    0.50    --  101.60 -82.00  90.00  160
 24  ω     17.00  51.00   0.50    0.50    --  101.60 -82.00  90.00   68
 25  ω     36.00 106.00   0.50    0.50    --  101.60 -82.00 120.00  140
 26  ω     63.00  95.00   0.50    0.50    --  101.60 -82.00-120.00   64
 27  ω     73.00 148.00   0.50    0.50    --  101.60  50.00 -90.00  150
 28  ω     65.00 135.00   0.50    0.50    --  101.60 -82.00 -30.00  140
 29  ω     80.00 110.00   0.50    0.50    --  101.60 -82.00  30.00   60
 30  ω     17.00  54.00   0.50    0.50    --  101.60  12.00-180.00   74
 31  ω     14.00  47.00   0.50    0.50    --  101.60 -82.00-120.00   66
 32  ω     70.00  95.00   0.50    0.50    --  101.60 -82.00 150.00   50
 33  ω    132.00 175.00   0.50    0.50    --  101.60  12.00-180.00   86
 34  ω     64.00 114.00   0.50    0.50    --  101.60  12.00-180.00  100
 35  ω    110.00 138.00   0.50    0.50    --  101.60 -82.00 120.00   56
 36  ω     91.00 121.00   0.50    0.50    --  101.60 -63.00 -60.00   60
 37  ω     45.00 142.00   0.50    0.50    --  101.60 -82.00-180.00  194
 38  ω     61.00 110.00   0.50    0.50    --  101.60 -82.00 -90.00   98
 39  ω     13.00  42.00   0.50    0.50    --  101.60 -63.00 -60.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0256055000
_diffrn_orient_matrix_UB_12      0.1399885000
_diffrn_orient_matrix_UB_13      -0.0235200000
_diffrn_orient_matrix_UB_21      -0.1701836000
_diffrn_orient_matrix_UB_22      0.0069064000
_diffrn_orient_matrix_UB_23      -0.0122704000
_diffrn_orient_matrix_UB_31      0.0039771000
_diffrn_orient_matrix_UB_32      0.0345462000
_diffrn_orient_matrix_UB_33      0.1392971000
_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                3849
_reflns_number_total             3963
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3963
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      1.058
_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)+(0.0664P)²+0.4317P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1142
_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 Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C16(H16), C17(H17),
 C19(H19), C20(H20), C22(H22)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.26008(4) 0.61184(4) 0.72793(4) 0.03374(14) Uani 1 1 d . . . . .
O1 O 0.85663(14) 0.64420(10) 0.90418(11) 0.0387(3) Uani 1 1 d . . . . .
O2 O 0.67035(14) 0.74871(12) 0.44344(11) 0.0404(3) Uani 1 1 d . . . . .
O3 O 0.18294(14) 0.59631(13) 0.60751(13) 0.0457(3) Uani 1 1 d . . . . .
O4 O 0.20589(14) 0.54334(12) 0.82596(13) 0.0473(3) Uani 1 1 d . . . . .
N1 N 0.42843(14) 0.57294(12) 0.71143(12) 0.0287(3) Uani 1 1 d . . . . .
C1 C 0.78106(16) 0.33091(13) 0.79688(13) 0.0246(3) Uani 1 1 d . . . . .
C2 C 0.66001(18) 0.38197(14) 0.71819(15) 0.0297(3) Uani 1 1 d . . . . .
H2A H 0.563(2) 0.3367(19) 0.7269(19) 0.041(5) Uiso 1 1 d . . . . .
H2B H 0.685(2) 0.3679(19) 0.629(2) 0.042(5) Uiso 1 1 d . . . . .
C3 C 0.66950(16) 0.52219(13) 0.76075(13) 0.0257(3) Uani 1 1 d . . . . .
C4 C 0.80842(17) 0.54303(14) 0.85384(13) 0.0271(3) Uani 1 1 d . . . . .
C5 C 0.86276(17) 0.42125(14) 0.87035(14) 0.0287(3) Uani 1 1 d . . . . .
H5 H 0.943340 0.407921 0.924601 0.034 Uiso 1 1 calc R U . . .
C6 C 0.80233(17) 0.19729(14) 0.78560(14) 0.0267(3) Uani 1 1 d . . . . .
C7 C 0.91863(18) 0.14892(15) 0.85368(15) 0.0317(3) Uani 1 1 d . . . . .
H7 H 0.983645 0.202105 0.908245 0.038 Uiso 1 1 calc R U . . .
C8 C 0.9379(2) 0.02295(16) 0.84064(18) 0.0412(4) Uani 1 1 d . . . . .
H8 H 1.015659 -0.007991 0.886369 0.049 Uiso 1 1 calc R U . . .
C9 C 0.8421(2) -0.05731(17) 0.7600(2) 0.0515(5) Uani 1 1 d . . . . .
H9 H 0.855110 -0.142102 0.751701 0.062 Uiso 1 1 calc R U . . .
C10 C 0.7272(3) -0.01118(18) 0.6919(2) 0.0544(5) Uani 1 1 d . . . . .
H10 H 0.663100 -0.065116 0.637377 0.065 Uiso 1 1 calc R U . . .
C11 C 0.7064(2) 0.11509(16) 0.70419(17) 0.0396(4) Uani 1 1 d . . . . .
H11 H 0.628383 0.145176 0.658037 0.047 Uiso 1 1 calc R U . . .
C12 C 0.52963(17) 0.55793(15) 0.82039(14) 0.0311(3) Uani 1 1 d . . . . .
H12A H 0.489235 0.492043 0.868862 0.037 Uiso 1 1 calc R U . . .
H12B H 0.550264 0.635392 0.871957 0.037 Uiso 1 1 calc R U . . .
C13 C 0.51646(16) 0.63773(15) 0.62157(14) 0.0285(3) Uani 1 1 d . . . . .
H13A H 0.513416 0.727701 0.631792 0.034 Uiso 1 1 calc R U . . .
H13B H 0.479757 0.608654 0.537877 0.034 Uiso 1 1 calc R U . . .
C14 C 0.67200(16) 0.60297(13) 0.65156(13) 0.0243(3) Uani 1 1 d . . . . .
C15 C 0.27936(17) 0.77327(15) 0.77288(15) 0.0317(3) Uani 1 1 d . . . . .
C16 C 0.27922(19) 0.86069(17) 0.68417(16) 0.0368(4) Uani 1 1 d . . . . .
H16 H 0.263624 0.834265 0.601075 0.044 Uiso 1 1 calc R U . . .
C17 C 0.3023(2) 0.98683(17) 0.72020(17) 0.0389(4) Uani 1 1 d . . . . .
H17 H 0.302246 1.045111 0.660744 0.047 Uiso 1 1 calc R U . . .
C18 C 0.32581(18) 1.02831(16) 0.84403(17) 0.0360(4) Uani 1 1 d . . . . .
C19 C 0.32539(19) 0.93880(17) 0.93121(16) 0.0366(4) Uani 1 1 d . . . . .
H19 H 0.340844 0.965005 1.014360 0.044 Uiso 1 1 calc R U . . .
C20 C 0.30257(18) 0.81234(16) 0.89683(15) 0.0346(4) Uani 1 1 d . . . . .
H20 H 0.302744 0.753907 0.956143 0.042 Uiso 1 1 calc R U . . .
C21 C 0.3478(2) 1.16578(18) 0.8834(2) 0.0479(4) Uani 1 1 d . . . . .
H21A H 0.296732 1.181084 0.955856 0.072 Uiso 1 1 calc R U . . .
H21B H 0.308241 1.212394 0.818428 0.072 Uiso 1 1 calc R U . . .
H21C H 0.452554 1.191662 0.900897 0.072 Uiso 1 1 calc R U . . .
C22 C 0.79117(17) 0.63326(14) 0.59103(14) 0.0293(3) Uani 1 1 d . . . . .
H22 H 0.882099 0.606563 0.618623 0.035 Uiso 1 1 calc R U . . .
C23 C 0.78513(18) 0.70772(15) 0.48154(15) 0.0329(3) Uani 1 1 d . . . . .
C24 C 0.9263(2) 0.7305(2) 0.4196(2) 0.0574(6) Uani 1 1 d . . . . .
H24A H 0.904964 0.765571 0.342272 0.086 Uiso 1 1 calc R U . . .
H24B H 0.968352 0.652684 0.405676 0.086 Uiso 1 1 calc R U . . .
H24C H 0.996241 0.787852 0.471106 0.086 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O3 1.4325(13) . ?
S1 O4 1.4270(14) . ?
S1 N1 1.6344(13) . ?
S1 C15 1.7621(17) . ?
O1 C4 1.2129(19) . ?
O2 C23 1.219(2) . ?
N1 C12 1.4703(19) . ?
N1 C13 1.4754(19) . ?
C1 C2 1.5046(19) . ?
C1 C5 1.343(2) . ?
C1 C6 1.466(2) . ?
C2 H2A 0.98(2) . ?
C2 H2B 1.02(2) . ?
C2 C3 1.542(2) . ?
C3 C4 1.5416(19) . ?
C3 C12 1.534(2) . ?
C3 C14 1.5186(19) . ?
C4 C5 1.458(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.399(2) . ?
C6 C11 1.398(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.382(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.382(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.378(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.388(3) . ?
C11 H11 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.504(2) . ?
C14 C22 1.329(2) . ?
C15 C16 1.391(2) . ?
C15 C20 1.386(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.379(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.391(3) . ?
C18 C19 1.395(2) . ?
C18 C21 1.503(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.379(2) . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22 0.9300 . ?
C22 C23 1.480(2) . ?
C23 C24 1.494(2) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 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
O3 S1 N1 106.02(7) . . ?
O3 S1 C15 107.18(8) . . ?
O4 S1 O3 120.72(9) . . ?
O4 S1 N1 106.23(7) . . ?
O4 S1 C15 109.29(8) . . ?
N1 S1 C15 106.58(7) . . ?
C12 N1 S1 120.06(10) . . ?
C12 N1 C13 107.98(11) . . ?
C13 N1 S1 117.94(10) . . ?
C5 C1 C2 112.02(13) . . ?
C5 C1 C6 127.30(13) . . ?
C6 C1 C2 120.66(13) . . ?
C1 C2 H2A 111.0(12) . . ?
C1 C2 H2B 106.7(12) . . ?
C1 C2 C3 104.97(11) . . ?
H2A C2 H2B 108.3(17) . . ?
C3 C2 H2A 113.3(12) . . ?
C3 C2 H2B 112.4(12) . . ?
C4 C3 C2 104.10(11) . . ?
C12 C3 C2 113.00(13) . . ?
C12 C3 C4 111.07(12) . . ?
C14 C3 C2 111.01(12) . . ?
C14 C3 C4 115.86(12) . . ?
C14 C3 C12 102.14(11) . . ?
O1 C4 C3 123.89(13) . . ?
O1 C4 C5 128.53(14) . . ?
C5 C4 C3 107.55(12) . . ?
C1 C5 C4 111.06(13) . . ?
C1 C5 H5 124.5 . . ?
C4 C5 H5 124.5 . . ?
C7 C6 C1 121.56(14) . . ?
C11 C6 C1 120.06(14) . . ?
C11 C6 C7 118.37(14) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.68(16) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.35(17) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.74(17) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.54(18) . . ?
C11 C10 H10 119.7 . . ?
C6 C11 H11 119.8 . . ?
C10 C11 C6 120.32(17) . . ?
C10 C11 H11 119.8 . . ?
N1 C12 C3 101.38(12) . . ?
N1 C12 H12A 111.5 . . ?
N1 C12 H12B 111.5 . . ?
C3 C12 H12A 111.5 . . ?
C3 C12 H12B 111.5 . . ?
H12A C12 H12B 109.3 . . ?
N1 C13 H13A 111.1 . . ?
N1 C13 H13B 111.1 . . ?
N1 C13 C14 103.44(11) . . ?
H13A C13 H13B 109.0 . . ?
C14 C13 H13A 111.1 . . ?
C14 C13 H13B 111.1 . . ?
C13 C14 C3 108.32(12) . . ?
C22 C14 C3 125.20(13) . . ?
C22 C14 C13 126.44(13) . . ?
C16 C15 S1 120.06(13) . . ?
C20 C15 S1 119.50(13) . . ?
C20 C15 C16 120.35(16) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.60(16) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.10(16) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 C19 118.21(16) . . ?
C17 C18 C21 121.07(16) . . ?
C19 C18 C21 120.70(17) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.47(16) . . ?
C20 C19 H19 119.3 . . ?
C15 C20 H20 120.4 . . ?
C19 C20 C15 119.27(15) . . ?
C19 C20 H20 120.4 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C22 H22 118.6 . . ?
C14 C22 C23 122.73(14) . . ?
C23 C22 H22 118.6 . . ?
O2 C23 C22 121.63(15) . . ?
O2 C23 C24 121.37(15) . . ?
C22 C23 C24 117.00(15) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 N1 C12 C3 179.93(10) . . . . ?
S1 N1 C13 C14 167.08(10) . . . . ?
S1 C15 C16 C17 -176.56(13) . . . . ?
S1 C15 C20 C19 176.63(12) . . . . ?
O1 C4 C5 C1 -179.22(16) . . . . ?
O3 S1 N1 C12 -169.73(12) . . . . ?
O3 S1 N1 C13 54.98(13) . . . . ?
O3 S1 C15 C16 -25.13(15) . . . . ?
O3 S1 C15 C20 158.28(13) . . . . ?
O4 S1 N1 C12 -40.16(14) . . . . ?
O4 S1 N1 C13 -175.45(11) . . . . ?
O4 S1 C15 C16 -157.56(13) . . . . ?
O4 S1 C15 C20 25.85(15) . . . . ?
N1 S1 C15 C16 88.04(14) . . . . ?
N1 S1 C15 C20 -88.55(14) . . . . ?
N1 C13 C14 C3 -1.72(15) . . . . ?
N1 C13 C14 C22 176.06(14) . . . . ?
C1 C2 C3 C4 5.41(15) . . . . ?
C1 C2 C3 C12 -115.20(13) . . . . ?
C1 C2 C3 C14 130.74(13) . . . . ?
C1 C6 C7 C8 -179.22(15) . . . . ?
C1 C6 C11 C10 179.16(17) . . . . ?
C2 C1 C5 C4 0.95(19) . . . . ?
C2 C1 C6 C7 176.93(14) . . . . ?
C2 C1 C6 C11 -2.2(2) . . . . ?
C2 C3 C4 O1 176.77(15) . . . . ?
C2 C3 C4 C5 -5.07(16) . . . . ?
C2 C3 C12 N1 -82.04(14) . . . . ?
C2 C3 C14 C13 98.51(14) . . . . ?
C2 C3 C14 C22 -79.31(18) . . . . ?
C3 C4 C5 C1 2.74(18) . . . . ?
C3 C14 C22 C23 177.14(14) . . . . ?
C4 C3 C12 N1 161.40(12) . . . . ?
C4 C3 C14 C13 -143.06(13) . . . . ?
C4 C3 C14 C22 39.1(2) . . . . ?
C5 C1 C2 C3 -4.19(18) . . . . ?
C5 C1 C6 C7 -0.9(2) . . . . ?
C5 C1 C6 C11 179.91(16) . . . . ?
C6 C1 C2 C3 177.65(13) . . . . ?
C6 C1 C5 C4 178.97(14) . . . . ?
C6 C7 C8 C9 -0.1(3) . . . . ?
C7 C6 C11 C10 0.0(3) . . . . ?
C7 C8 C9 C10 0.3(3) . . . . ?
C8 C9 C10 C11 -0.3(4) . . . . ?
C9 C10 C11 C6 0.2(3) . . . . ?
C11 C6 C7 C8 -0.1(2) . . . . ?
C12 N1 C13 C14 26.88(15) . . . . ?
C12 C3 C4 O1 -61.32(19) . . . . ?
C12 C3 C4 C5 116.84(14) . . . . ?
C12 C3 C14 C13 -22.21(15) . . . . ?
C12 C3 C14 C22 159.98(15) . . . . ?
C13 N1 C12 C3 -40.87(15) . . . . ?
C13 C14 C22 C23 -0.3(2) . . . . ?
C14 C3 C4 O1 54.6(2) . . . . ?
C14 C3 C4 C5 -127.25(13) . . . . ?
C14 C3 C12 N1 37.28(14) . . . . ?
C14 C22 C23 O2 2.4(3) . . . . ?
C14 C22 C23 C24 -177.62(17) . . . . ?
C15 S1 N1 C12 76.31(13) . . . . ?
C15 S1 N1 C13 -58.98(13) . . . . ?
C15 C16 C17 C18 0.0(3) . . . . ?
C16 C15 C20 C19 0.0(2) . . . . ?
C16 C17 C18 C19 0.0(3) . . . . ?
C16 C17 C18 C21 -178.72(16) . . . . ?
C17 C18 C19 C20 0.0(3) . . . . ?
C18 C19 C20 C15 -0.1(2) . . . . ?
C20 C15 C16 C17 0.0(2) . . . . ?
C21 C18 C19 C20 178.77(16) . . . . ?

_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 2.363
_oxdiff_exptl_absorpt_empirical_full_min 0.531
####################################################################### 
# 
# 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_35l
_database_code_depnum_ccdc_archive 'CCDC 2287036'
loop_
_audit_author_name
_audit_author_address
'Rao weidong'
;Nanjing Forestry University
China
;
_audit_update_record             
;
2023-08-06 deposited with the CCDC.	2023-11-27 downloaded from the CCDC.
;
_audit_creation_date             2023-03-07
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H27 N O4 S'
_chemical_formula_sum            'C30 H27 N O4 S'
_chemical_formula_weight         497.58
_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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   18.2577(16)
_cell_length_b                   6.2047(4)
_cell_length_c                   21.9318(17)
_cell_angle_alpha                90
_cell_angle_beta                 91.792(8)
_cell_angle_gamma                90
_cell_volume                     2483.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3360
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      72.8110
_cell_measurement_theta_min      2.3780
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.462
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.06702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark colourless'
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0867
_diffrn_reflns_av_unetI/netI     0.1040
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6575
_diffrn_reflns_point_group_measured_fraction_full 0.750
_diffrn_reflns_point_group_measured_fraction_max 0.750
_diffrn_reflns_theta_full        66.592
_diffrn_reflns_theta_max         66.592
_diffrn_reflns_theta_min         2.015
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -105.00 -75.00   1.00    1.74    --  -40.92 144.00  98.00   30
  2  ω   -110.00 -25.00   1.00    1.74    --  -40.92 -37.00-150.00   85
  3  ω   -114.00 -24.00   1.00    1.74    --  -40.92 -37.00 -60.00   90
  4  ω     31.00 120.00   1.00    1.00    --  107.58 -30.00  60.00   89
  5  ω     74.00 137.00   1.00    1.00    --  107.58 -61.00 -30.00   63
  6  ω     79.00 174.00   1.00    1.00    --  107.58  30.00-120.00   95
  7  ω     98.00 133.00   1.00    1.00    --  107.58 -77.00-180.00   35
  8  ω     36.00  76.00   1.00    1.00    --  107.58 -77.00-180.00   40
  9  ω     33.00 109.00   1.00    1.00    --  107.58 -94.00 -30.00   76
 10  ω    -69.00  -8.00   1.00    2.00    --  -40.98 -77.00  30.00   61
 11  ω    -60.00  33.00   1.00    2.00    --  -40.98  37.00-120.00   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0794867000
_diffrn_orient_matrix_UB_12      0.0194728000
_diffrn_orient_matrix_UB_13      -0.0208529000
_diffrn_orient_matrix_UB_21      -0.0269568000
_diffrn_orient_matrix_UB_22      -0.0189046000
_diffrn_orient_matrix_UB_23      -0.0670244000
_diffrn_orient_matrix_UB_31      -0.0082714000
_diffrn_orient_matrix_UB_32      0.2469730000
_diffrn_orient_matrix_UB_33      -0.0034697000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.362
_reflns_Friedel_fraction_full    0.444
_reflns_Friedel_fraction_max     0.444
_reflns_number_gt                5470
_reflns_number_total             6575
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.230
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.165
_refine_ls_abs_structure_details 
;
 Flack x determined using 1079 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         6575
_refine_ls_number_restraints     599
_refine_ls_R_factor_all          0.1488
_refine_ls_R_factor_gt           0.1353
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1858P)²+13.0120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3633
_refine_ls_wR_factor_ref         0.3736
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6439(16)
 0.3561(16)
2. 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
3. Rigid bond restraints
 S1, C24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C54, S2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C54 \\sim S2: within 2A with sigma of 0.0003 and sigma for terminal atoms of
0.0006 within 2A
C24 \\sim S1: within 2A with sigma of 0.0003 and sigma for terminal atoms of
0.0006 within 2A
5. Rigid body (RIGU) restrains
 S1, O1, O2, O3, O4, N1, C1, H1A, H1B, C2, C3, C4, C5, H5A, H5B, C6, H6A, H6B,
 C7, C8, H8, C9, C10, C11, H11, C12, H12, C13, H13, C14, H14, C15, H15, C16,
 C17, H17, C18, H18, C19, H19, C20, H20, C21, H21, C22, C23, H23A, H23B, H23C,
 C24, C25, H25, C26, H26, C27, C28, H28, C29, H29, C30, H30A, H30B, H30C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.003
 S2, O5, O6, O7, O8, N2, C31, C32, H32, C33, H33, C34, H34, C35, H35, C36, H36,
  C37, C38, H38, C39, C40, C41, H41A, H41B, C42, H42A, H42B, C43, H43A, H43B,
 C44, C45, C46, C47, H47, C48, H48, C49, H49, C50, H50, C51, H51, C52, C53,
 H53A, H53B, H53C, C54, C55, H55, C56, H56, C57, C58, H58, C59, H59, C60, H60A,
 H60B, H60C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.003
6.a Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C1(H1A,H1B), C5(H5A,H5B),
 C6(H6A,H6B)
6.b Aromatic/amide H refined with riding coordinates:
 C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C47(H47),
 C48(H48), C49(H49), C50(H50), C51(H51), C55(H55), C56(H56), C58(H58), C59(H59),
  C8(H8), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C25(H25), C26(H26), C28(H28), C29(H29)
6.c Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C60(H60A,H60B,H60C), C23(H23A,H23B,H23C), C30(H30A,H30B,
 H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
S2 S 0.14265(8) 0.9683(2) 0.69051(6) 0.03741(8) Uani 1 1 d . U . . .
O5 O 0.2150(2) 0.3167(6) 0.52614(17) 0.0368(8) Uani 1 1 d . . . . .
O6 O 0.2056(2) 0.8805(7) 0.72456(19) 0.0499(11) Uani 1 1 d . . . . .
O7 O 0.1288(3) 1.1950(7) 0.69070(18) 0.0517(13) Uani 1 1 d . . . . .
O8 O 0.0392(3) 1.1833(8) 0.4779(2) 0.0602(9) Uani 1 1 d . . . . .
N2 N 0.1521(2) 0.8894(7) 0.62046(19) 0.0314(6) Uani 1 1 d . . . . .
C31 C 0.4342(3) 0.7285(9) 0.5714(2) 0.0286(7) Uani 1 1 d . . . . .
C32 C 0.4913(3) 0.5929(10) 0.5567(2) 0.0330(9) Uani 1 1 d . . . . .
H32 H 0.479697 0.458227 0.538168 0.040 Uiso 1 1 calc R U . . .
C33 C 0.5639(3) 0.6428(11) 0.5675(3) 0.0431(8) Uani 1 1 d . . . . .
H33 H 0.601702 0.546891 0.556085 0.052 Uiso 1 1 calc R U . . .
C34 C 0.5806(4) 0.8434(11) 0.5964(3) 0.0431(8) Uani 1 1 d . . . . .
H34 H 0.629953 0.882425 0.605761 0.052 Uiso 1 1 calc R U . . .
C35 C 0.5255(3) 0.9767(11) 0.6102(3) 0.0447(10) Uani 1 1 d . . . . .
H35 H 0.537904 1.110669 0.628796 0.054 Uiso 1 1 calc R U . . .
C36 C 0.4537(3) 0.9334(9) 0.5994(2) 0.0345(7) Uani 1 1 d . . . . .
H36 H 0.417072 1.034208 0.609961 0.041 Uiso 1 1 calc R U . . .
C37 C 0.3574(3) 0.6748(8) 0.5607(2) 0.0255(7) Uani 1 1 d . . . . .
C38 C 0.3346(3) 0.4738(9) 0.5430(2) 0.0304(8) Uani 1 1 d . . . . .
H38 H 0.365818 0.354949 0.535507 0.037 Uiso 1 1 calc R U . . .
C39 C 0.2548(3) 0.4702(8) 0.5373(2) 0.0275(7) Uani 1 1 d . . . . .
C40 C 0.2279(3) 0.6955(8) 0.5519(2) 0.0257(5) Uani 1 1 d . . . . .
C41 C 0.2972(3) 0.8261(8) 0.5659(2) 0.0286(9) Uani 1 1 d . . . . .
H41A H 0.301758 0.945506 0.536294 0.034 Uiso 1 1 calc R U . . .
H41B H 0.296368 0.887212 0.607529 0.034 Uiso 1 1 calc R U . . .
C42 C 0.1778(3) 0.6741(9) 0.6073(2) 0.0313(7) Uani 1 1 d . . . . .
H42A H 0.135951 0.577465 0.597430 0.038 Uiso 1 1 calc R U . . .
H42B H 0.205612 0.614494 0.642943 0.038 Uiso 1 1 calc R U . . .
C43 C 0.0976(3) 0.9680(9) 0.5739(2) 0.0258(8) Uani 1 1 d . . . . .
H43A H 0.092268 1.126217 0.577699 0.031 Uiso 1 1 calc R U . . .
H43B H 0.049323 0.901542 0.581169 0.031 Uiso 1 1 calc R U . . .
C44 C 0.1208(3) 0.9134(8) 0.5111(2) 0.0263(6) Uani 1 1 d . . . . .
C45 C 0.1781(3) 0.7952(8) 0.4987(2) 0.0238(5) Uani 1 1 d . . . . .
C46 C 0.2095(3) 0.7769(8) 0.4368(2) 0.0239(6) Uani 1 1 d . . . . .
C47 C 0.2062(3) 0.5830(9) 0.4051(3) 0.0348(8) Uani 1 1 d . . . . .
H47 H 0.183229 0.460652 0.422236 0.042 Uiso 1 1 calc R U . . .
C48 C 0.2374(3) 0.5705(10) 0.3471(2) 0.0344(7) Uani 1 1 d . . . . .
H48 H 0.233898 0.439717 0.324698 0.041 Uiso 1 1 calc R U . . .
C49 C 0.2727(4) 0.7437(10) 0.3225(3) 0.0432(9) Uani 1 1 d . . . . .
H49 H 0.295409 0.731625 0.284252 0.052 Uiso 1 1 calc R U . . .
C50 C 0.2746(3) 0.9387(11) 0.3547(2) 0.0416(8) Uani 1 1 d . . . . .
H50 H 0.297408 1.061257 0.337578 0.050 Uiso 1 1 calc R U . . .
C51 C 0.2436(3) 0.9542(9) 0.4110(2) 0.0360(7) Uani 1 1 d . . . . .
H51 H 0.245538 1.087161 0.432418 0.043 Uiso 1 1 calc R U . . .
C52 C 0.0696(3) 1.0207(9) 0.4645(2) 0.0305(6) Uani 1 1 d . . . . .
C53 C 0.0546(3) 0.9081(11) 0.4031(2) 0.0423(13) Uani 1 1 d . . . . .
H53A H 0.001805 0.883731 0.397243 0.063 Uiso 1 1 calc R U . . .
H53B H 0.080310 0.769465 0.402821 0.063 Uiso 1 1 calc R U . . .
H53C H 0.072077 0.999059 0.370072 0.063 Uiso 1 1 calc R U . . .
C54 C 0.0674(3) 0.8422(10) 0.7169(2) 0.03776(8) Uani 1 1 d . U . . .
C55 C 0.0001(3) 0.9288(13) 0.7121(2) 0.0512(10) Uani 1 1 d . . . . .
H55 H -0.004457 1.067833 0.694295 0.061 Uiso 1 1 calc R U . . .
C56 C -0.0624(4) 0.8317(14) 0.7310(3) 0.0579(9) Uani 1 1 d . . . . .
H56 H -0.107983 0.905348 0.727540 0.070 Uiso 1 1 calc R U . . .
C57 C -0.0590(4) 0.6115(14) 0.7570(2) 0.0564(8) Uani 1 1 d . . . . .
C58 C 0.0110(4) 0.5294(11) 0.7617(2) 0.0465(9) Uani 1 1 d . . . . .
H58 H 0.016658 0.389405 0.778740 0.056 Uiso 1 1 calc R U . . .
C59 C 0.0735(4) 0.6325(11) 0.7437(3) 0.0469(8) Uani 1 1 d . . . . .
H59 H 0.120012 0.565477 0.749125 0.056 Uiso 1 1 calc R U . . .
C60 C -0.1234(5) 0.5027(17) 0.7744(3) 0.0807(14) Uani 1 1 d . . . . .
H60A H -0.131522 0.376553 0.748206 0.121 Uiso 1 1 calc R U . . .
H60B H -0.165453 0.600303 0.770134 0.121 Uiso 1 1 calc R U . . .
H60C H -0.117706 0.456146 0.817014 0.121 Uiso 1 1 calc R U . . .
S1 S 0.38660(8) 0.4182(2) 0.20440(6) 0.03730(8) Uani 1 1 d . U . . .
O1 O 0.4581(3) 0.6574(7) -0.0137(2) 0.0501(9) Uani 1 1 d . . . . .
O2 O 0.2888(2) -0.2135(6) 0.04059(18) 0.0368(8) Uani 1 1 d . . . . .
O3 O 0.3285(2) 0.3354(7) 0.23836(17) 0.0456(10) Uani 1 1 d . . . . .
O4 O 0.4011(2) 0.6449(7) 0.20288(18) 0.0459(12) Uani 1 1 d . . . . .
N1 N 0.3668(2) 0.3515(7) 0.13293(19) 0.0297(6) Uani 1 1 d . . . . .
C1 C 0.4164(3) 0.4284(9) 0.0871(2) 0.0293(9) Uani 1 1 d . . . . .
H1A H 0.464629 0.357535 0.093147 0.035 Uiso 1 1 calc R U . . .
H1B H 0.423507 0.585722 0.091934 0.035 Uiso 1 1 calc R U . . .
C2 C 0.3859(3) 0.3804(8) 0.0230(2) 0.0236(5) Uani 1 1 d . . . . .
C3 C 0.3250(3) 0.2666(8) 0.0134(2) 0.0248(5) Uani 1 1 d . . . . .
C4 C 0.2837(3) 0.1594(9) 0.0659(2) 0.0284(5) Uani 1 1 d . . . . .
C5 C 0.3376(3) 0.1359(9) 0.1207(2) 0.0333(7) Uani 1 1 d . . . . .
H5A H 0.312110 0.080357 0.156643 0.040 Uiso 1 1 calc R U . . .
H5B H 0.377637 0.035173 0.110975 0.040 Uiso 1 1 calc R U . . .
C6 C 0.2181(3) 0.2970(9) 0.0807(2) 0.0295(9) Uani 1 1 d . . . . .
H6A H 0.220798 0.342361 0.123991 0.035 Uiso 1 1 calc R U . . .
H6B H 0.216326 0.427459 0.054712 0.035 Uiso 1 1 calc R U . . .
C7 C 0.1508(3) 0.1586(8) 0.0683(2) 0.0245(7) Uani 1 1 d . . . . .
C8 C 0.1726(3) -0.0442(8) 0.0497(2) 0.0263(7) Uani 1 1 d . . . . .
H8 H 0.139904 -0.157842 0.038617 0.032 Uiso 1 1 calc R U . . .
C9 C 0.2519(3) -0.0601(8) 0.0494(2) 0.0230(7) Uani 1 1 d . . . . .
C10 C 0.0744(3) 0.2201(9) 0.0741(2) 0.0286(6) Uani 1 1 d . . . . .
C11 C 0.0173(3) 0.0920(10) 0.0577(2) 0.0323(9) Uani 1 1 d . . . . .
H11 H 0.026939 -0.044618 0.040134 0.039 Uiso 1 1 calc R U . . .
C12 C -0.0534(3) 0.1512(12) 0.0653(3) 0.0425(8) Uani 1 1 d . . . . .
H12 H -0.092473 0.059095 0.052470 0.051 Uiso 1 1 calc R U . . .
C13 C -0.0678(3) 0.3519(12) 0.0926(3) 0.0483(9) Uani 1 1 d . . . . .
H13 H -0.116921 0.394621 0.098869 0.058 Uiso 1 1 calc R U . . .
C14 C -0.0111(3) 0.4861(13) 0.1102(3) 0.0482(10) Uani 1 1 d . . . . .
H14 H -0.021049 0.620660 0.128866 0.058 Uiso 1 1 calc R U . . .
C15 C 0.0588(3) 0.4265(10) 0.1009(2) 0.0364(8) Uani 1 1 d . . . . .
H15 H 0.097884 0.521031 0.112062 0.044 Uiso 1 1 calc R U . . .
C16 C 0.2876(3) 0.2449(9) -0.0491(2) 0.0293(6) Uani 1 1 d . . . . .
C17 C 0.2879(3) 0.0613(9) -0.0836(2) 0.0314(8) Uani 1 1 d . . . . .
H17 H 0.312336 -0.062682 -0.067804 0.038 Uiso 1 1 calc R U . . .
C18 C 0.2536(3) 0.0494(10) -0.1409(2) 0.0375(7) Uani 1 1 d . . . . .
H18 H 0.255233 -0.078666 -0.164581 0.045 Uiso 1 1 calc R U . . .
C19 C 0.2168(3) 0.2327(10) -0.1626(3) 0.0368(8) Uani 1 1 d . . . . .
H19 H 0.192898 0.228469 -0.201669 0.044 Uiso 1 1 calc R U . . .
C20 C 0.2143(3) 0.4198(11) -0.1287(3) 0.0439(8) Uani 1 1 d . . . . .
H20 H 0.188750 0.542745 -0.144021 0.053 Uiso 1 1 calc R U . . .
C21 C 0.2496(3) 0.4250(10) -0.0717(2) 0.0372(7) Uani 1 1 d . . . . .
H21 H 0.248018 0.552599 -0.047810 0.045 Uiso 1 1 calc R U . . .
C22 C 0.4296(3) 0.4900(9) -0.0245(2) 0.0298(5) Uani 1 1 d . . . . .
C23 C 0.4364(3) 0.3883(11) -0.0881(2) 0.0396(12) Uani 1 1 d . . . . .
H23A H 0.418420 0.490178 -0.119239 0.059 Uiso 1 1 calc R U . . .
H23B H 0.407136 0.255950 -0.090460 0.059 Uiso 1 1 calc R U . . .
H23C H 0.487844 0.354124 -0.094937 0.059 Uiso 1 1 calc R U . . .
C24 C 0.4680(3) 0.2907(10) 0.2265(2) 0.03731(8) Uani 1 1 d . U . . .
C25 C 0.4638(3) 0.0781(11) 0.2522(2) 0.0403(8) Uani 1 1 d . . . . .
H25 H 0.417786 0.010169 0.257546 0.048 Uiso 1 1 calc R U . . .
C26 C 0.5274(3) -0.0229(12) 0.2686(3) 0.0465(10) Uani 1 1 d . . . . .
H26 H 0.523805 -0.162912 0.285724 0.056 Uiso 1 1 calc R U . . .
C27 C 0.5946(3) 0.0576(11) 0.2627(2) 0.0419(7) Uani 1 1 d . . . . .
C28 C 0.5994(4) 0.2691(12) 0.2356(3) 0.0505(9) Uani 1 1 d . . . . .
H28 H 0.645227 0.336544 0.229198 0.061 Uiso 1 1 calc R U . . .
C29 C 0.5339(3) 0.3680(12) 0.2194(2) 0.0458(10) Uani 1 1 d . . . . .
H29 H 0.536983 0.506607 0.201304 0.055 Uiso 1 1 calc R U . . .
C30 C 0.6636(4) -0.0534(16) 0.2773(3) 0.0679(13) Uani 1 1 d . . . . .
H30A H 0.678414 -0.137021 0.241790 0.102 Uiso 1 1 calc R U . . .
H30B H 0.657063 -0.150457 0.311905 0.102 Uiso 1 1 calc R U . . .
H30C H 0.701613 0.052979 0.287809 0.102 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
S2 O6 1.457(4) . ?
S2 O7 1.429(5) . ?
S2 N2 1.626(4) . ?
S2 C54 1.698(6) . ?
O5 C39 1.219(6) . ?
O8 C52 1.192(7) . ?
N2 C42 1.448(7) . ?
N2 C43 1.485(6) . ?
C31 C32 1.386(8) . ?
C31 C36 1.452(8) . ?
C31 C37 1.452(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.375(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.426(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.343(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.351(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.368(8) . ?
C37 C41 1.453(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.458(8) . ?
C39 C40 1.519(7) . ?
C40 C41 1.525(7) . ?
C40 C42 1.550(8) . ?
C40 C45 1.583(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.494(7) . ?
C44 C45 1.313(7) . ?
C44 C52 1.517(7) . ?
C45 C46 1.494(7) . ?
C46 C47 1.389(8) . ?
C46 C51 1.393(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.413(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.372(9) . ?
C49 H49 0.9500 . ?
C49 C50 1.401(9) . ?
C50 H50 0.9500 . ?
C50 C51 1.377(8) . ?
C51 H51 0.9500 . ?
C52 C53 1.534(7) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.343(9) . ?
C54 C59 1.431(9) . ?
C55 H55 0.9500 . ?
C55 C56 1.366(10) . ?
C56 H56 0.9500 . ?
C56 C57 1.481(12) . ?
C57 C58 1.377(10) . ?
C57 C60 1.418(12) . ?
C58 H58 0.9500 . ?
C58 C59 1.376(10) . ?
C59 H59 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
S1 O3 1.412(4) . ?
S1 O4 1.432(5) . ?
S1 N1 1.650(4) . ?
S1 C24 1.739(6) . ?
O1 C22 1.182(7) . ?
O2 C9 1.187(6) . ?
N1 C1 1.454(7) . ?
N1 C5 1.461(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.526(7) . ?
C2 C3 1.328(7) . ?
C2 C22 1.495(7) . ?
C3 C4 1.547(7) . ?
C3 C16 1.516(7) . ?
C4 C5 1.536(7) . ?
C4 C6 1.515(7) . ?
C4 C9 1.520(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.516(7) . ?
C7 C8 1.385(7) . ?
C7 C10 1.455(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.451(7) . ?
C10 C11 1.352(8) . ?
C10 C15 1.441(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.357(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.410(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.374(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.350(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.368(8) . ?
C16 C21 1.398(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.397(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.380(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.539(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.437(9) . ?
C24 C29 1.309(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.359(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.334(9) . ?
C27 C28 1.444(10) . ?
C27 C30 1.462(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.380(9) . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 S2 N2 105.5(2) . . ?
O6 S2 C54 106.7(3) . . ?
O7 S2 O6 120.2(3) . . ?
O7 S2 N2 108.8(2) . . ?
O7 S2 C54 107.9(3) . . ?
N2 S2 C54 107.1(3) . . ?
C42 N2 S2 120.7(3) . . ?
C42 N2 C43 112.4(4) . . ?
C43 N2 S2 117.5(3) . . ?
C32 C31 C36 116.9(5) . . ?
C32 C31 C37 123.6(5) . . ?
C36 C31 C37 119.5(5) . . ?
C31 C32 H32 118.2 . . ?
C33 C32 C31 123.5(6) . . ?
C33 C32 H32 118.2 . . ?
C32 C33 H33 121.2 . . ?
C32 C33 C34 117.6(6) . . ?
C34 C33 H33 121.2 . . ?
C33 C34 H34 120.4 . . ?
C35 C34 C33 119.2(6) . . ?
C35 C34 H34 120.4 . . ?
C34 C35 H35 117.8 . . ?
C34 C35 C36 124.5(6) . . ?
C36 C35 H35 117.8 . . ?
C31 C36 H36 120.9 . . ?
C35 C36 C31 118.2(5) . . ?
C35 C36 H36 120.9 . . ?
C31 C37 C41 124.6(5) . . ?
C38 C37 C31 122.7(5) . . ?
C38 C37 C41 112.7(5) . . ?
C37 C38 H38 125.3 . . ?
C37 C38 C39 109.5(5) . . ?
C39 C38 H38 125.3 . . ?
O5 C39 C38 128.1(5) . . ?
O5 C39 C40 124.5(5) . . ?
C38 C39 C40 107.3(4) . . ?
C39 C40 C41 105.0(4) . . ?
C39 C40 C42 106.8(4) . . ?
C39 C40 C45 112.7(4) . . ?
C41 C40 C42 113.2(4) . . ?
C41 C40 C45 113.2(4) . . ?
C42 C40 C45 105.8(4) . . ?
C37 C41 C40 105.5(4) . . ?
C37 C41 H41A 110.7 . . ?
C37 C41 H41B 110.7 . . ?
C40 C41 H41A 110.6 . . ?
C40 C41 H41B 110.7 . . ?
H41A C41 H41B 108.8 . . ?
N2 C42 C40 106.3(4) . . ?
N2 C42 H42A 110.5 . . ?
N2 C42 H42B 110.5 . . ?
C40 C42 H42A 110.5 . . ?
C40 C42 H42B 110.5 . . ?
H42A C42 H42B 108.7 . . ?
N2 C43 H43A 109.5 . . ?
N2 C43 H43B 109.5 . . ?
N2 C43 C44 110.9(4) . . ?
H43A C43 H43B 108.1 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C43 C44 C52 109.6(4) . . ?
C45 C44 C43 124.7(4) . . ?
C45 C44 C52 125.8(4) . . ?
C44 C45 C40 120.6(4) . . ?
C44 C45 C46 124.1(4) . . ?
C46 C45 C40 114.4(4) . . ?
C47 C46 C45 120.5(5) . . ?
C47 C46 C51 119.6(5) . . ?
C51 C46 C45 119.9(4) . . ?
C46 C47 H47 120.5 . . ?
C46 C47 C48 119.0(5) . . ?
C48 C47 H47 120.5 . . ?
C47 C48 H48 119.4 . . ?
C49 C48 C47 121.3(5) . . ?
C49 C48 H48 119.4 . . ?
C48 C49 H49 120.6 . . ?
C48 C49 C50 118.8(6) . . ?
C50 C49 H49 120.6 . . ?
C49 C50 H50 119.7 . . ?
C51 C50 C49 120.5(6) . . ?
C51 C50 H50 119.7 . . ?
C46 C51 H51 119.6 . . ?
C50 C51 C46 120.7(5) . . ?
C50 C51 H51 119.6 . . ?
O8 C52 C44 119.2(5) . . ?
O8 C52 C53 122.0(5) . . ?
C44 C52 C53 118.7(5) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 S2 122.5(5) . . ?
C55 C54 C59 117.0(6) . . ?
C59 C54 S2 120.4(5) . . ?
C54 C55 H55 117.6 . . ?
C54 C55 C56 124.9(7) . . ?
C56 C55 H55 117.6 . . ?
C55 C56 H56 120.1 . . ?
C55 C56 C57 119.9(7) . . ?
C57 C56 H56 120.1 . . ?
C58 C57 C56 113.4(7) . . ?
C58 C57 C60 125.4(8) . . ?
C60 C57 C56 121.2(7) . . ?
C57 C58 H58 117.2 . . ?
C57 C58 C59 125.6(7) . . ?
C59 C58 H58 117.2 . . ?
C54 C59 H59 120.5 . . ?
C58 C59 C54 119.1(6) . . ?
C58 C59 H59 120.4 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O3 S1 O4 120.8(3) . . ?
O3 S1 N1 105.3(2) . . ?
O3 S1 C24 109.7(3) . . ?
O4 S1 N1 105.0(2) . . ?
O4 S1 C24 107.2(3) . . ?
N1 S1 C24 108.1(2) . . ?
C1 N1 S1 116.8(3) . . ?
C1 N1 C5 113.9(4) . . ?
C5 N1 S1 118.2(4) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 C2 110.8(4) . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C3 C2 C1 122.0(4) . . ?
C3 C2 C22 126.4(4) . . ?
C22 C2 C1 111.5(4) . . ?
C2 C3 C4 122.3(4) . . ?
C2 C3 C16 122.8(5) . . ?
C16 C3 C4 114.7(4) . . ?
C5 C4 C3 108.0(4) . . ?
C6 C4 C3 108.9(4) . . ?
C6 C4 C5 112.2(4) . . ?
C6 C4 C9 104.8(4) . . ?
C9 C4 C3 113.6(4) . . ?
C9 C4 C5 109.4(4) . . ?
N1 C5 C4 106.1(4) . . ?
N1 C5 H5A 110.5 . . ?
N1 C5 H5B 110.5 . . ?
C4 C5 H5A 110.5 . . ?
C4 C5 H5B 110.5 . . ?
H5A C5 H5B 108.7 . . ?
C4 C6 H6A 110.4 . . ?
C4 C6 H6B 110.4 . . ?
H6A C6 H6B 108.6 . . ?
C7 C6 C4 106.5(4) . . ?
C7 C6 H6A 110.4 . . ?
C7 C6 H6B 110.4 . . ?
C8 C7 C6 109.2(4) . . ?
C8 C7 C10 123.3(5) . . ?
C10 C7 C6 127.5(5) . . ?
C7 C8 H8 124.5 . . ?
C7 C8 C9 111.0(4) . . ?
C9 C8 H8 124.5 . . ?
O2 C9 C4 122.8(5) . . ?
O2 C9 C8 128.9(5) . . ?
C8 C9 C4 108.2(4) . . ?
C11 C10 C7 123.8(5) . . ?
C11 C10 C15 118.0(5) . . ?
C15 C10 C7 118.1(5) . . ?
C10 C11 H11 118.8 . . ?
C10 C11 C12 122.5(6) . . ?
C12 C11 H11 118.8 . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.8(6) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(6) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.9(7) . . ?
C15 C14 H14 120.0 . . ?
C10 C15 H15 119.8 . . ?
C14 C15 C10 120.3(6) . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C3 124.4(5) . . ?
C17 C16 C21 118.6(5) . . ?
C21 C16 C3 117.0(5) . . ?
C16 C17 H17 118.8 . . ?
C16 C17 C18 122.5(5) . . ?
C18 C17 H17 118.8 . . ?
C17 C18 H18 121.2 . . ?
C17 C18 C19 117.6(5) . . ?
C19 C18 H18 121.2 . . ?
C18 C19 H19 119.1 . . ?
C20 C19 C18 121.7(5) . . ?
C20 C19 H19 119.2 . . ?
C19 C20 H20 120.6 . . ?
C19 C20 C21 118.8(6) . . ?
C21 C20 H20 120.6 . . ?
C16 C21 H21 119.6 . . ?
C20 C21 C16 120.8(5) . . ?
C20 C21 H21 119.6 . . ?
O1 C22 C2 120.1(5) . . ?
O1 C22 C23 119.6(5) . . ?
C2 C22 C23 120.3(5) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 S1 118.1(4) . . ?
C29 C24 S1 125.5(5) . . ?
C29 C24 C25 116.3(6) . . ?
C24 C25 H25 121.0 . . ?
C26 C25 C24 118.1(6) . . ?
C26 C25 H25 121.0 . . ?
C25 C26 H26 117.2 . . ?
C27 C26 C25 125.7(7) . . ?
C27 C26 H26 117.2 . . ?
C26 C27 C28 116.6(6) . . ?
C26 C27 C30 126.2(7) . . ?
C28 C27 C30 117.0(6) . . ?
C27 C28 H28 121.7 . . ?
C29 C28 C27 116.5(6) . . ?
C29 C28 H28 121.7 . . ?
C24 C29 C28 126.8(7) . . ?
C24 C29 H29 116.6 . . ?
C28 C29 H29 116.6 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S2 N2 C42 C40 -142.4(4) . . . . ?
S2 N2 C43 C44 170.2(4) . . . . ?
S2 C54 C55 C56 178.1(5) . . . . ?
S2 C54 C59 C58 -176.5(4) . . . . ?
O5 C39 C40 C41 176.9(5) . . . . ?
O5 C39 C40 C42 56.4(6) . . . . ?
O5 C39 C40 C45 -59.4(6) . . . . ?
O6 S2 N2 C42 40.0(5) . . . . ?
O6 S2 N2 C43 -176.1(4) . . . . ?
O6 S2 C54 C55 156.6(5) . . . . ?
O6 S2 C54 C59 -25.5(5) . . . . ?
O7 S2 N2 C42 170.3(4) . . . . ?
O7 S2 N2 C43 -45.8(5) . . . . ?
O7 S2 C54 C55 26.1(6) . . . . ?
O7 S2 C54 C59 -155.9(4) . . . . ?
N2 S2 C54 C55 -90.9(5) . . . . ?
N2 S2 C54 C59 87.0(5) . . . . ?
N2 C43 C44 C45 5.7(7) . . . . ?
N2 C43 C44 C52 -172.6(4) . . . . ?
C31 C32 C33 C34 1.2(9) . . . . ?
C31 C37 C38 C39 178.8(4) . . . . ?
C31 C37 C41 C40 -178.8(4) . . . . ?
C32 C31 C36 C35 -1.0(7) . . . . ?
C32 C31 C37 C38 9.3(8) . . . . ?
C32 C31 C37 C41 -169.0(5) . . . . ?
C32 C33 C34 C35 -1.8(9) . . . . ?
C33 C34 C35 C36 1.1(10) . . . . ?
C34 C35 C36 C31 0.4(9) . . . . ?
C36 C31 C32 C33 0.2(8) . . . . ?
C36 C31 C37 C38 -170.1(5) . . . . ?
C36 C31 C37 C41 11.6(7) . . . . ?
C37 C31 C32 C33 -179.2(5) . . . . ?
C37 C31 C36 C35 178.4(5) . . . . ?
C37 C38 C39 O5 -175.1(5) . . . . ?
C37 C38 C39 C40 1.4(6) . . . . ?
C38 C37 C41 C40 2.7(6) . . . . ?
C38 C39 C40 C41 0.2(5) . . . . ?
C38 C39 C40 C42 -120.3(4) . . . . ?
C38 C39 C40 C45 123.9(4) . . . . ?
C39 C40 C41 C37 -1.6(5) . . . . ?
C39 C40 C42 N2 -179.6(4) . . . . ?
C39 C40 C45 C44 142.1(5) . . . . ?
C39 C40 C45 C46 -48.5(6) . . . . ?
C40 C45 C46 C47 77.9(6) . . . . ?
C40 C45 C46 C51 -100.8(5) . . . . ?
C41 C37 C38 C39 -2.7(6) . . . . ?
C41 C40 C42 N2 65.3(5) . . . . ?
C41 C40 C45 C44 -98.9(6) . . . . ?
C41 C40 C45 C46 70.5(5) . . . . ?
C42 N2 C43 C44 -43.0(6) . . . . ?
C42 C40 C41 C37 114.5(5) . . . . ?
C42 C40 C45 C44 25.6(6) . . . . ?
C42 C40 C45 C46 -164.9(4) . . . . ?
C43 N2 C42 C40 72.0(5) . . . . ?
C43 C44 C45 C40 0.9(8) . . . . ?
C43 C44 C45 C46 -167.4(5) . . . . ?
C43 C44 C52 O8 27.4(7) . . . . ?
C43 C44 C52 C53 -148.5(5) . . . . ?
C44 C45 C46 C47 -113.1(6) . . . . ?
C44 C45 C46 C51 68.2(7) . . . . ?
C45 C40 C41 C37 -125.0(4) . . . . ?
C45 C40 C42 N2 -59.2(5) . . . . ?
C45 C44 C52 O8 -150.8(6) . . . . ?
C45 C44 C52 C53 33.2(8) . . . . ?
C45 C46 C47 C48 -179.0(5) . . . . ?
C45 C46 C51 C50 178.2(5) . . . . ?
C46 C47 C48 C49 2.0(8) . . . . ?
C47 C46 C51 C50 -0.5(8) . . . . ?
C47 C48 C49 C50 -2.9(9) . . . . ?
C48 C49 C50 C51 2.1(9) . . . . ?
C49 C50 C51 C46 -0.4(9) . . . . ?
C51 C46 C47 C48 -0.3(8) . . . . ?
C52 C44 C45 C40 179.0(5) . . . . ?
C52 C44 C45 C46 10.6(8) . . . . ?
C54 S2 N2 C42 -73.3(5) . . . . ?
C54 S2 N2 C43 70.6(4) . . . . ?
C54 C55 C56 C57 -2.3(10) . . . . ?
C55 C54 C59 C58 1.6(8) . . . . ?
C55 C56 C57 C58 2.7(8) . . . . ?
C55 C56 C57 C60 -177.1(6) . . . . ?
C56 C57 C58 C59 -1.1(9) . . . . ?
C57 C58 C59 C54 -1.0(9) . . . . ?
C59 C54 C55 C56 0.1(9) . . . . ?
C60 C57 C58 C59 178.7(6) . . . . ?
S1 N1 C1 C2 -172.5(3) . . . . ?
S1 N1 C5 C4 146.3(4) . . . . ?
S1 C24 C25 C26 179.0(4) . . . . ?
S1 C24 C29 C28 -178.9(5) . . . . ?
O3 S1 N1 C1 176.7(4) . . . . ?
O3 S1 N1 C5 -41.6(4) . . . . ?
O3 S1 C24 C25 25.5(5) . . . . ?
O3 S1 C24 C29 -157.6(5) . . . . ?
O4 S1 N1 C1 48.1(4) . . . . ?
O4 S1 N1 C5 -170.2(4) . . . . ?
O4 S1 C24 C25 158.4(4) . . . . ?
O4 S1 C24 C29 -24.7(6) . . . . ?
N1 S1 C24 C25 -88.9(4) . . . . ?
N1 S1 C24 C29 88.1(6) . . . . ?
N1 C1 C2 C3 -5.3(7) . . . . ?
N1 C1 C2 C22 170.5(4) . . . . ?
C1 N1 C5 C4 -71.0(5) . . . . ?
C1 C2 C3 C4 -4.9(8) . . . . ?
C1 C2 C3 C16 170.7(5) . . . . ?
C1 C2 C22 O1 -31.7(7) . . . . ?
C1 C2 C22 C23 149.6(5) . . . . ?
C2 C3 C4 C5 -20.7(7) . . . . ?
C2 C3 C4 C6 101.3(6) . . . . ?
C2 C3 C4 C9 -142.3(5) . . . . ?
C2 C3 C16 C17 107.4(7) . . . . ?
C2 C3 C16 C21 -73.7(7) . . . . ?
C3 C2 C22 O1 143.8(6) . . . . ?
C3 C2 C22 C23 -34.9(8) . . . . ?
C3 C4 C5 N1 54.9(5) . . . . ?
C3 C4 C6 C7 118.2(4) . . . . ?
C3 C4 C9 O2 68.2(6) . . . . ?
C3 C4 C9 C8 -114.3(5) . . . . ?
C3 C16 C17 C18 -179.2(5) . . . . ?
C3 C16 C21 C20 179.5(5) . . . . ?
C4 C3 C16 C17 -76.7(7) . . . . ?
C4 C3 C16 C21 102.2(6) . . . . ?
C4 C6 C7 C8 1.6(5) . . . . ?
C4 C6 C7 C10 -178.3(5) . . . . ?
C5 N1 C1 C2 44.2(6) . . . . ?
C5 C4 C6 C7 -122.3(5) . . . . ?
C5 C4 C9 O2 -52.5(6) . . . . ?
C5 C4 C9 C8 125.0(4) . . . . ?
C6 C4 C5 N1 -65.2(5) . . . . ?
C6 C4 C9 O2 -173.0(5) . . . . ?
C6 C4 C9 C8 4.5(5) . . . . ?
C6 C7 C8 C9 1.3(6) . . . . ?
C6 C7 C10 C11 174.7(5) . . . . ?
C6 C7 C10 C15 -7.6(7) . . . . ?
C7 C8 C9 O2 173.6(5) . . . . ?
C7 C8 C9 C4 -3.7(5) . . . . ?
C7 C10 C11 C12 178.0(5) . . . . ?
C7 C10 C15 C14 -176.5(5) . . . . ?
C8 C7 C10 C11 -5.1(8) . . . . ?
C8 C7 C10 C15 172.6(5) . . . . ?
C9 C4 C5 N1 178.9(4) . . . . ?
C9 C4 C6 C7 -3.6(5) . . . . ?
C10 C7 C8 C9 -178.8(4) . . . . ?
C10 C11 C12 C13 -1.4(9) . . . . ?
C11 C10 C15 C14 1.4(8) . . . . ?
C11 C12 C13 C14 1.0(9) . . . . ?
C12 C13 C14 C15 0.5(10) . . . . ?
C13 C14 C15 C10 -1.7(9) . . . . ?
C15 C10 C11 C12 0.2(8) . . . . ?
C16 C3 C4 C5 163.4(4) . . . . ?
C16 C3 C4 C6 -74.5(5) . . . . ?
C16 C3 C4 C9 41.9(6) . . . . ?
C16 C17 C18 C19 -1.3(9) . . . . ?
C17 C16 C21 C20 -1.5(8) . . . . ?
C17 C18 C19 C20 0.1(9) . . . . ?
C18 C19 C20 C21 0.3(9) . . . . ?
C19 C20 C21 C16 0.4(9) . . . . ?
C21 C16 C17 C18 1.9(8) . . . . ?
C22 C2 C3 C4 -179.9(5) . . . . ?
C22 C2 C3 C16 -4.4(8) . . . . ?
C24 S1 N1 C1 -66.1(4) . . . . ?
C24 S1 N1 C5 75.6(4) . . . . ?
C24 C25 C26 C27 -0.4(9) . . . . ?
C25 C24 C29 C28 -1.9(9) . . . . ?
C25 C26 C27 C28 -1.1(9) . . . . ?
C25 C26 C27 C30 -176.7(6) . . . . ?
C26 C27 C28 C29 1.1(8) . . . . ?
C27 C28 C29 C24 0.5(9) . . . . ?
C29 C24 C25 C26 1.8(8) . . . . ?
C30 C27 C28 C29 177.1(6) . . . . ?

_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 15.513
_oxdiff_exptl_absorpt_empirical_full_min 0.588
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6439(16)
2 0.3561(16)

####################################################################### 
# 
# 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_217
_database_code_depnum_ccdc_archive 'CCDC 2287035'
loop_
_audit_author_name
_audit_author_address
'Rao weidong'
;Nanjing Forestry University
China
;
_audit_update_record             
;
2023-08-06 deposited with the CCDC.	2023-11-27 downloaded from the CCDC.
;
_audit_creation_date             2022-12-02
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H27 N O4 S'
_chemical_formula_sum            'C30 H27 N O4 S'
_chemical_formula_weight         497.58
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.9272(8)
_cell_length_b                   18.3382(11)
_cell_length_c                   13.8851(9)
_cell_angle_alpha                90
_cell_angle_beta                 103.404(7)
_cell_angle_gamma                90
_cell_volume                     2458.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4032
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      28.0660
_cell_measurement_theta_min      2.6950
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11677
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.109
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  15.00   1.00    6.00    --  -11.27 -99.00-120.00   26
  2  ω    -45.00  43.00   1.00    6.00    --   11.90 -77.00-120.00   88
  3  ω    -13.00  82.00   1.00    6.00    --   11.90  38.00-150.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0597693000
_diffrn_orient_matrix_UB_12      0.0005635000
_diffrn_orient_matrix_UB_13      0.0198110000
_diffrn_orient_matrix_UB_21      -0.0421871000
_diffrn_orient_matrix_UB_22      -0.0068915000
_diffrn_orient_matrix_UB_23      -0.0477963000
_diffrn_orient_matrix_UB_31      0.0067905000
_diffrn_orient_matrix_UB_32      -0.0380505000
_diffrn_orient_matrix_UB_33      0.0089096000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3467
_reflns_number_total             4337
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4337
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0507
_refine_ls_restrained_S_all      1.075
_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)+(0.0369P)²+1.7518P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1184
_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 Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C23(H23A,H23B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C12(H12), C13(H13),
 C18(H18), C24(H24), C26(H26), C27(H27), C29(H29), C30(H30)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.76609(7) 0.13056(3) 1.11898(5) 0.03565(19) Uani 1 1 d . . . . .
O1 O 0.6605(2) 0.42687(9) 1.09018(12) 0.0449(5) Uani 1 1 d . . . . .
O2 O 1.0732(2) 0.36613(12) 1.03523(16) 0.0641(6) Uani 1 1 d . . . . .
O3 O 0.6933(2) 0.11362(10) 1.19348(13) 0.0479(5) Uani 1 1 d . . . . .
O4 O 0.90158(19) 0.10199(10) 1.12452(14) 0.0481(5) Uani 1 1 d . . . . .
N1 N 0.7840(2) 0.22010(11) 1.11990(14) 0.0318(5) Uani 1 1 d . . . . .
C1 C 0.1387(2) 0.35510(13) 0.47081(17) 0.0321(6) Uani 1 1 d . . . . .
C2 C 0.0778(2) 0.41955(15) 0.42808(18) 0.0368(6) Uani 1 1 d . . . . .
H2 H 0.080947 0.461705 0.468322 0.044 Uiso 1 1 calc R U . . .
C3 C 0.0129(3) 0.42366(16) 0.32850(18) 0.0421(7) Uani 1 1 d . . . . .
H3 H -0.026643 0.468406 0.301114 0.051 Uiso 1 1 calc R U . . .
C4 C 0.0056(3) 0.36324(17) 0.2695(2) 0.0499(8) Uani 1 1 d . . . . .
H4 H -0.039968 0.365665 0.201393 0.060 Uiso 1 1 calc R U . . .
C5 C 0.0647(4) 0.29917(17) 0.3096(2) 0.0599(9) Uani 1 1 d . . . . .
H5 H 0.059859 0.257214 0.268835 0.072 Uiso 1 1 calc R U . . .
C6 C 0.1313(3) 0.29487(15) 0.4089(2) 0.0492(7) Uani 1 1 d . . . . .
H6 H 0.172532 0.250166 0.435023 0.059 Uiso 1 1 calc R U . . .
C7 C 0.2147(2) 0.35219(13) 0.57643(17) 0.0297(5) Uani 1 1 d . . . . .
C9 C 0.2390(3) 0.41504(14) 0.63424(18) 0.0387(6) Uani 1 1 d . . . . .
H9 H 0.201167 0.459989 0.606403 0.046 Uiso 1 1 calc R U . . .
C10 C 0.3157(3) 0.41409(13) 0.72992(18) 0.0361(6) Uani 1 1 d . . . . .
H10 H 0.328558 0.458106 0.766990 0.043 Uiso 1 1 calc R U . . .
C11 C 0.3751(2) 0.34998(12) 0.77397(17) 0.0278(5) Uani 1 1 d . . . . .
C12 C 0.3475(3) 0.28651(13) 0.71799(19) 0.0399(6) Uani 1 1 d . . . . .
H12 H 0.383840 0.241462 0.746424 0.048 Uiso 1 1 calc R U . . .
C13 C 0.2683(3) 0.28748(13) 0.62186(19) 0.0394(6) Uani 1 1 d . . . . .
H13 H 0.250068 0.242997 0.586137 0.047 Uiso 1 1 calc R U . . .
C14 C 0.4688(2) 0.35039(12) 0.87229(17) 0.0281(5) Uani 1 1 d . . . . .
C15 C 0.5505(3) 0.28331(14) 0.9125(2) 0.0360(6) Uani 1 1 d . . . . .
H15A H 0.604(3) 0.2640(15) 0.864(2) 0.051(8) Uiso 1 1 d . . . . .
H15B H 0.489(3) 0.2444(16) 0.928(2) 0.053(8) Uiso 1 1 d . . . . .
C16 C 0.6520(2) 0.30873(13) 1.00862(17) 0.0309(5) Uani 1 1 d . . . . .
C17 C 0.6080(3) 0.38821(13) 1.02000(17) 0.0334(6) Uani 1 1 d . . . . .
C18 C 0.4997(3) 0.40675(13) 0.93453(17) 0.0344(6) Uani 1 1 d . . . . .
H18 H 0.455997 0.453098 0.923932 0.041 Uiso 1 1 calc R U . . .
C19 C 0.8010(3) 0.30331(14) 0.99943(17) 0.0363(6) Uani 1 1 d . . . . .
C20 C 0.8544(3) 0.34727(19) 0.9265(2) 0.0576(8) Uani 1 1 d . . . . .
H20A H 0.786096 0.386206 0.901721 0.069 Uiso 1 1 calc R U . . .
H20B H 0.857209 0.315293 0.869501 0.069 Uiso 1 1 calc R U . . .
C21 C 0.9940(3) 0.38263(14) 0.95927(19) 0.0429(7) Uani 1 1 d . . . . .
C22 C 1.0301(4) 0.4371(2) 0.8884(2) 0.0763(11) Uani 1 1 d . . . . .
H22A H 1.121994 0.457577 0.916650 0.114 Uiso 1 1 calc R U . . .
H22B H 0.961303 0.476391 0.876723 0.114 Uiso 1 1 calc R U . . .
H22C H 1.030681 0.412922 0.825537 0.114 Uiso 1 1 calc R U . . .
C23 C 0.6564(3) 0.26498(13) 1.10349(17) 0.0331(6) Uani 1 1 d . . . . .
H23A H 0.659546 0.298163 1.160206 0.040 Uiso 1 1 calc R U . . .
H23B H 0.573575 0.233469 1.095447 0.040 Uiso 1 1 calc R U . . .
C24 C 0.8675(3) 0.25113(13) 1.05871(17) 0.0347(6) Uani 1 1 d . . . . .
H24 H 0.959645 0.236190 1.060292 0.042 Uiso 1 1 calc R U . . .
C25 C 0.6582(2) 0.10866(12) 1.00313(17) 0.0302(5) Uani 1 1 d . . . . .
C26 C 0.5197(3) 0.09316(13) 0.9958(2) 0.0377(6) Uani 1 1 d . . . . .
H26 H 0.483558 0.091611 1.053446 0.045 Uiso 1 1 calc R U . . .
C27 C 0.4344(3) 0.07996(14) 0.9034(2) 0.0409(6) Uani 1 1 d . . . . .
H27 H 0.339377 0.069382 0.898373 0.049 Uiso 1 1 calc R U . . .
C28 C 0.4841(3) 0.08178(13) 0.81832(19) 0.0357(6) Uani 1 1 d . . . . .
C29 C 0.6239(3) 0.09746(12) 0.82743(18) 0.0334(6) Uani 1 1 d . . . . .
H29 H 0.659953 0.098982 0.769759 0.040 Uiso 1 1 calc R U . . .
C30 C 0.7114(3) 0.11088(12) 0.91906(18) 0.0320(6) Uani 1 1 d . . . . .
H30 H 0.806461 0.121457 0.924293 0.038 Uiso 1 1 calc R U . . .
C31 C 0.3884(3) 0.06594(16) 0.7192(2) 0.0510(7) Uani 1 1 d . . . . .
H31A H 0.430110 0.083791 0.666270 0.077 Uiso 1 1 calc R U . . .
H31B H 0.299520 0.090507 0.715027 0.077 Uiso 1 1 calc R U . . .
H31C H 0.373238 0.013217 0.711903 0.077 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O3 1.4265(19) . ?
S1 O4 1.4289(19) . ?
S1 N1 1.651(2) . ?
S1 C25 1.760(2) . ?
O1 C17 1.220(3) . ?
O2 C21 1.199(3) . ?
N1 C23 1.483(3) . ?
N1 C24 1.436(3) . ?
C1 C2 1.396(3) . ?
C1 C6 1.391(4) . ?
C1 C7 1.487(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.370(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.372(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(4) . ?
C6 H6 0.9500 . ?
C7 C9 1.393(3) . ?
C7 C13 1.391(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.370(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(3) . ?
C11 C12 1.391(3) . ?
C11 C14 1.463(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.508(3) . ?
C14 C18 1.336(3) . ?
C15 H15A 1.01(3) . ?
C15 H15B 1.00(3) . ?
C15 C16 1.547(3) . ?
C16 C17 1.540(3) . ?
C16 C19 1.517(3) . ?
C16 C23 1.534(3) . ?
C17 C18 1.445(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.485(4) . ?
C19 C24 1.333(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.501(4) . ?
C21 C22 1.503(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24 0.9500 . ?
C25 C26 1.385(3) . ?
C25 C30 1.389(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(4) . ?
C28 C29 1.395(3) . ?
C28 C31 1.508(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.386(3) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 S1 O4 120.65(11) . . ?
O3 S1 N1 106.41(11) . . ?
O3 S1 C25 108.06(12) . . ?
O4 S1 N1 105.44(11) . . ?
O4 S1 C25 109.35(11) . . ?
N1 S1 C25 105.99(10) . . ?
C23 N1 S1 117.67(16) . . ?
C24 N1 S1 117.73(16) . . ?
C24 N1 C23 106.21(18) . . ?
C2 C1 C7 121.4(2) . . ?
C6 C1 C2 117.0(2) . . ?
C6 C1 C7 121.5(2) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.7(3) . . ?
C3 C2 H2 119.1 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.9(3) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 H6 119.5 . . ?
C5 C6 C1 120.9(3) . . ?
C5 C6 H6 119.5 . . ?
C9 C7 C1 121.3(2) . . ?
C13 C7 C1 122.1(2) . . ?
C13 C7 C9 116.6(2) . . ?
C7 C9 H9 119.0 . . ?
C10 C9 C7 122.1(2) . . ?
C10 C9 H9 119.0 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.4(2) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C14 121.2(2) . . ?
C12 C11 C10 116.9(2) . . ?
C12 C11 C14 121.8(2) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.5(2) . . ?
C13 C12 H12 119.2 . . ?
C7 C13 H13 119.3 . . ?
C12 C13 C7 121.4(2) . . ?
C12 C13 H13 119.3 . . ?
C11 C14 C15 120.8(2) . . ?
C18 C14 C11 127.5(2) . . ?
C18 C14 C15 111.6(2) . . ?
C14 C15 H15A 111.1(15) . . ?
C14 C15 H15B 111.1(16) . . ?
C14 C15 C16 105.11(19) . . ?
H15A C15 H15B 110(2) . . ?
C16 C15 H15A 110.0(16) . . ?
C16 C15 H15B 110.0(16) . . ?
C17 C16 C15 103.30(18) . . ?
C19 C16 C15 111.2(2) . . ?
C19 C16 C17 112.1(2) . . ?
C19 C16 C23 101.76(18) . . ?
C23 C16 C15 117.8(2) . . ?
C23 C16 C17 111.04(19) . . ?
O1 C17 C16 123.6(2) . . ?
O1 C17 C18 128.2(2) . . ?
C18 C17 C16 108.3(2) . . ?
C14 C18 C17 111.4(2) . . ?
C14 C18 H18 124.3 . . ?
C17 C18 H18 124.3 . . ?
C20 C19 C16 122.1(2) . . ?
C24 C19 C16 110.4(2) . . ?
C24 C19 C20 127.4(2) . . ?
C19 C20 H20A 107.7 . . ?
C19 C20 H20B 107.7 . . ?
C19 C20 C21 118.5(2) . . ?
H20A C20 H20B 107.1 . . ?
C21 C20 H20A 107.7 . . ?
C21 C20 H20B 107.7 . . ?
O2 C21 C20 121.9(3) . . ?
O2 C21 C22 122.4(3) . . ?
C20 C21 C22 115.6(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 C16 105.99(19) . . ?
N1 C23 H23A 110.5 . . ?
N1 C23 H23B 110.5 . . ?
C16 C23 H23A 110.5 . . ?
C16 C23 H23B 110.5 . . ?
H23A C23 H23B 108.7 . . ?
N1 C24 H24 123.9 . . ?
C19 C24 N1 112.3(2) . . ?
C19 C24 H24 123.9 . . ?
C26 C25 S1 119.83(19) . . ?
C26 C25 C30 120.6(2) . . ?
C30 C25 S1 119.49(19) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 C25 119.1(2) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 H27 119.1 . . ?
C28 C27 C26 121.7(2) . . ?
C28 C27 H27 119.1 . . ?
C27 C28 C29 118.2(2) . . ?
C27 C28 C31 120.1(2) . . ?
C29 C28 C31 121.7(2) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.2(2) . . ?
C30 C29 H29 119.4 . . ?
C25 C30 H30 120.4 . . ?
C29 C30 C25 119.2(2) . . ?
C29 C30 H30 120.4 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 N1 C23 C16 -118.32(18) . . . . ?
S1 N1 C24 C19 127.3(2) . . . . ?
S1 C25 C26 C27 176.48(19) . . . . ?
S1 C25 C30 C29 -176.50(17) . . . . ?
O1 C17 C18 C14 179.7(3) . . . . ?
O3 S1 N1 C23 -57.47(19) . . . . ?
O3 S1 N1 C24 173.35(17) . . . . ?
O3 S1 C25 C26 11.9(2) . . . . ?
O3 S1 C25 C30 -171.46(18) . . . . ?
O4 S1 N1 C23 173.29(16) . . . . ?
O4 S1 N1 C24 44.11(19) . . . . ?
O4 S1 C25 C26 144.98(19) . . . . ?
O4 S1 C25 C30 -38.4(2) . . . . ?
N1 S1 C25 C26 -101.8(2) . . . . ?
N1 S1 C25 C30 74.8(2) . . . . ?
C1 C2 C3 C4 0.9(4) . . . . ?
C1 C7 C9 C10 -176.1(2) . . . . ?
C1 C7 C13 C12 175.2(2) . . . . ?
C2 C1 C6 C5 -0.8(4) . . . . ?
C2 C1 C7 C9 -6.0(4) . . . . ?
C2 C1 C7 C13 175.8(2) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C3 C4 C5 C6 0.1(5) . . . . ?
C4 C5 C6 C1 0.8(5) . . . . ?
C6 C1 C2 C3 0.0(4) . . . . ?
C6 C1 C7 C9 170.6(2) . . . . ?
C6 C1 C7 C13 -7.7(4) . . . . ?
C7 C1 C2 C3 176.7(2) . . . . ?
C7 C1 C6 C5 -177.5(3) . . . . ?
C7 C9 C10 C11 0.9(4) . . . . ?
C9 C7 C13 C12 -3.2(4) . . . . ?
C9 C10 C11 C12 -3.0(4) . . . . ?
C9 C10 C11 C14 173.5(2) . . . . ?
C10 C11 C12 C13 2.0(4) . . . . ?
C10 C11 C14 C15 -170.0(2) . . . . ?
C10 C11 C14 C18 6.4(4) . . . . ?
C11 C12 C13 C7 1.1(4) . . . . ?
C11 C14 C15 C16 171.4(2) . . . . ?
C11 C14 C18 C17 -173.5(2) . . . . ?
C12 C11 C14 C15 6.3(4) . . . . ?
C12 C11 C14 C18 -177.3(3) . . . . ?
C13 C7 C9 C10 2.2(4) . . . . ?
C14 C11 C12 C13 -174.4(2) . . . . ?
C14 C15 C16 C17 5.5(3) . . . . ?
C14 C15 C16 C19 -114.9(2) . . . . ?
C14 C15 C16 C23 128.2(2) . . . . ?
C15 C14 C18 C17 3.1(3) . . . . ?
C15 C16 C17 O1 177.0(2) . . . . ?
C15 C16 C17 C18 -4.0(3) . . . . ?
C15 C16 C19 C20 63.5(3) . . . . ?
C15 C16 C19 C24 -111.6(2) . . . . ?
C15 C16 C23 N1 103.6(2) . . . . ?
C16 C17 C18 C14 0.7(3) . . . . ?
C16 C19 C20 C21 136.7(3) . . . . ?
C16 C19 C24 N1 -5.2(3) . . . . ?
C17 C16 C19 C20 -51.5(3) . . . . ?
C17 C16 C19 C24 133.4(2) . . . . ?
C17 C16 C23 N1 -137.7(2) . . . . ?
C18 C14 C15 C16 -5.5(3) . . . . ?
C19 C16 C17 O1 -63.3(3) . . . . ?
C19 C16 C17 C18 115.8(2) . . . . ?
C19 C16 C23 N1 -18.2(2) . . . . ?
C19 C20 C21 O2 13.8(5) . . . . ?
C19 C20 C21 C22 -169.1(3) . . . . ?
C20 C19 C24 N1 180.0(3) . . . . ?
C23 N1 C24 C19 -7.1(3) . . . . ?
C23 C16 C17 O1 49.8(3) . . . . ?
C23 C16 C17 C18 -131.1(2) . . . . ?
C23 C16 C19 C20 -170.2(2) . . . . ?
C23 C16 C19 C24 14.7(3) . . . . ?
C24 N1 C23 C16 16.1(2) . . . . ?
C24 C19 C20 C21 -49.1(4) . . . . ?
C25 S1 N1 C23 57.39(19) . . . . ?
C25 S1 N1 C24 -71.79(19) . . . . ?
C25 C26 C27 C28 0.1(4) . . . . ?
C26 C25 C30 C29 0.1(3) . . . . ?
C26 C27 C28 C29 0.0(4) . . . . ?
C26 C27 C28 C31 179.0(2) . . . . ?
C27 C28 C29 C30 0.0(3) . . . . ?
C28 C29 C30 C25 -0.1(3) . . . . ?
C30 C25 C26 C27 -0.1(4) . . . . ?
C31 C28 C29 C30 -179.0(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.262
_oxdiff_exptl_absorpt_empirical_full_min 0.727
