# Supplementary Information (SI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_3-164h
_database_code_depnum_ccdc_archive 'CCDC 2286314'
loop_
_audit_author_name
_audit_author_address
'min wang'
;zunyi university
China
;
_audit_update_record             
;
2023-08-02 deposited with the CCDC.	2025-04-03 downloaded from the CCDC.
;
_audit_creation_date             2023-07-05
_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         'C26 H22 N2 O3 S'
_chemical_formula_sum            'C26 H22 N2 O3 S'
_chemical_formula_weight         442.51
_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                   8.8126(4)
_cell_length_b                   16.8927(7)
_cell_length_c                   19.2951(8)
_cell_angle_alpha                65.104(4)
_cell_angle_beta                 82.811(4)
_cell_angle_gamma                84.903(4)
_cell_volume                     2582.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5300
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      72.9640
_cell_measurement_theta_min      2.5430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.329
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20524
_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    1.138
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_av_unetI/netI     0.0904
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16282
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.593
_diffrn_reflns_theta_max         66.593
_diffrn_reflns_theta_min         2.537
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00  23.00   1.00    1.07    --  -40.73  38.00  90.00   77
  2  ω    -81.00  41.00   1.00    1.07    --  -40.73   0.00  30.00  122
  3  ω     29.00  85.00   1.00    1.07    --   40.73-125.00   0.00   56
  4  ω     38.00 136.00   1.00    1.20    --  106.95 -61.00  30.00   98
  5  ω     79.00 146.00   1.00    1.20    --  106.95  30.00   0.00   67
  6  ω    139.00 166.00   1.00    1.20    --  106.95  35.00 -52.00   27
  7  ω     82.00 125.00   1.00    1.20    --  106.95  35.00 -52.00   43
  8  ω     39.00 135.00   1.00    1.20    --  106.95 -61.00 -90.00   96
  9  ω     77.00 115.00   1.00    1.20    --  106.95-125.00-180.00   38
 10  ω     72.00 118.00   1.00    1.20    --  106.95-125.00 -30.00   46
 11  ω     71.00 109.00   1.00    1.20    --  106.95 -95.00   0.00   38
 12  ω     43.00 140.00   1.00    1.20    --  106.95 -77.00 150.00   97
 13  ω     32.00 135.00   1.00    1.20    --  106.95 -30.00 120.00  103
 14  ω     25.00 153.00   1.00    1.20    --  106.95 -15.00 -30.00  128
 15  ω     31.00  88.00   1.00    1.07    --   40.73-125.00-180.00   57
 16  ω    -51.00  -6.00   1.00    1.07    --  -40.73 125.00-180.00   45
;
_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      -0.0528637000
_diffrn_orient_matrix_UB_12      -0.0936715000
_diffrn_orient_matrix_UB_13      0.0264024000
_diffrn_orient_matrix_UB_21      0.1569825000
_diffrn_orient_matrix_UB_22      -0.0367096000
_diffrn_orient_matrix_UB_23      0.0296857000
_diffrn_orient_matrix_UB_31      -0.0604805000
_diffrn_orient_matrix_UB_32      -0.0016176000
_diffrn_orient_matrix_UB_33      0.0790141000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6225
_reflns_number_total             9103
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.321
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         9103
_refine_ls_number_restraints     524
_refine_ls_R_factor_all          0.1368
_refine_ls_R_factor_gt           0.1100
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1583P)²+17.5778P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3322
_refine_ls_wR_factor_ref         0.3525
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C48, S2, O4, O5, C35, C45, C34, H35, C36, C46, C49, C25, H34, C43, H36A, H36B,
  C37, H46, C47, H49, C50, C27, C31, C42, C44, C38, H47, H50, H27, C28, C30,
 H31, C41, N3, H44, H38, C39, C51, H28, C29, H30, C40, C01W, H39, N4, O6, H40,
 H01A, H01B, H01C, C32, H32A, H32B, H32C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.003
 O3, S1, O1, O2, C1, C8, C2, C6, H8, C9, C17, H2, C3, C5, H6, H9, C10, C19,
 C12, H17A, H17B, H3, C4, H5, C11, C26, C20, C24, C13, C7, C16, N2, H26, H20,
 C21, C23, H24, H13, C14, N1, C15, C18, H21, C22, H23, H14, H15, H18A, H18B,
 H18C, C33, H33A, H33B, H33C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.003
3.a Ternary CH refined with riding coordinates:
 C8(H8), C9(H9), C34(H34), C35(H35)
3.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C36(H36A,H36B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C13(H13), C14(H14), C15(H15), C20(H20),
 C21(H21), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31),
  C38(H38), C39(H39), C40(H40), C44(H44), C46(H46), C47(H47), C49(H49), C50(H50)
3.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C33(H33A,H33B,H33C), C01W(H01A,H01B,H01C), C32(H32A,H32B,
 H32C)
;
_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 0.24899(10) 0.86147(5) 0.46283(4) 0.0257(2) Uani 1 1 d . . . . .
O1 O 0.3326(3) 0.93657(16) 0.41196(14) 0.0336(7) Uani 1 1 d . . . . .
O2 O 0.1530(3) 0.82287(15) 0.43195(13) 0.0326(6) Uani 1 1 d . . . . .
O3 O 1.0290(3) 0.57067(17) 0.55809(15) 0.0381(6) Uani 1 1 d . . . . .
N1 N -0.1765(5) 0.9358(2) 0.76937(19) 0.0471(9) Uani 1 1 d . . . . .
N2 N 0.4163(3) 0.86573(18) 0.70330(16) 0.0295(5) Uani 1 1 d . . . . .
C1 C 0.1341(4) 0.8891(2) 0.53292(18) 0.0263(6) Uani 1 1 d . . . . .
C2 C 0.0069(4) 0.8402(2) 0.5708(2) 0.0293(6) Uani 1 1 d . . . . .
H2 H -0.023128 0.797159 0.556302 0.035 Uiso 1 1 calc R U . . .
C3 C -0.0754(4) 0.8555(2) 0.6304(2) 0.0321(6) Uani 1 1 d . . . . .
H3 H -0.162266 0.822423 0.657598 0.039 Uiso 1 1 calc R U . . .
C4 C -0.0302(4) 0.9199(2) 0.6502(2) 0.0322(6) Uani 1 1 d . . . . .
C5 C 0.0931(4) 0.9719(2) 0.6088(2) 0.0316(7) Uani 1 1 d . . . . .
H5 H 0.119903 1.017527 0.620988 0.038 Uiso 1 1 calc R U . . .
C6 C 0.1763(4) 0.9557(2) 0.54918(19) 0.0282(6) Uani 1 1 d . . . . .
H6 H 0.260784 0.990043 0.520252 0.034 Uiso 1 1 calc R U . . .
C7 C -0.1102(5) 0.9309(2) 0.7146(2) 0.0359(8) Uani 1 1 d . . . . .
C8 C 0.3877(4) 0.7762(2) 0.51180(19) 0.0275(7) Uani 1 1 d . . . . .
H8 H 0.434767 0.754387 0.472847 0.033 Uiso 1 1 calc R U . . .
C9 C 0.5224(4) 0.8127(2) 0.53316(19) 0.0285(6) Uani 1 1 d . . . . .
H9 H 0.547725 0.870910 0.490952 0.034 Uiso 1 1 calc R U . . .
C10 C 0.4718(4) 0.8242(2) 0.60464(19) 0.0256(5) Uani 1 1 d . . . . .
C11 C 0.3562(4) 0.7716(2) 0.65759(19) 0.0257(5) Uani 1 1 d . . . . .
C12 C 0.2749(4) 0.7088(2) 0.6510(2) 0.0295(5) Uani 1 1 d . . . . .
C13 C 0.1630(5) 0.6683(2) 0.7108(2) 0.0359(7) Uani 1 1 d . . . . .
H13 H 0.105821 0.623993 0.709426 0.043 Uiso 1 1 calc R U . . .
C14 C 0.1332(5) 0.6922(3) 0.7735(2) 0.0388(7) Uani 1 1 d . . . . .
H14 H 0.057156 0.662687 0.813714 0.047 Uiso 1 1 calc R U . . .
C15 C 0.2112(5) 0.7571(2) 0.7781(2) 0.0355(7) Uani 1 1 d . . . . .
H15 H 0.189033 0.773402 0.819949 0.043 Uiso 1 1 calc R U . . .
C16 C 0.3234(4) 0.7973(2) 0.71895(19) 0.0296(5) Uani 1 1 d . . . . .
C17 C 0.3134(4) 0.6960(2) 0.5783(2) 0.0307(7) Uani 1 1 d . . . . .
H17A H 0.218678 0.683823 0.562374 0.037 Uiso 1 1 calc R U . . .
H17B H 0.384451 0.644366 0.588390 0.037 Uiso 1 1 calc R U . . .
C18 C 0.4292(5) 0.9089(2) 0.7521(2) 0.0418(9) Uani 1 1 d . . . . .
H18A H 0.486222 0.870510 0.795343 0.063 Uiso 1 1 calc R U . . .
H18B H 0.326780 0.922561 0.771473 0.063 Uiso 1 1 calc R U . . .
H18C H 0.483597 0.963007 0.722815 0.063 Uiso 1 1 calc R U . . .
C19 C 0.6637(4) 0.7490(2) 0.53994(19) 0.0269(6) Uani 1 1 d . . . . .
C20 C 0.6935(4) 0.6828(2) 0.6089(2) 0.0311(7) Uani 1 1 d . . . . .
H20 H 0.630468 0.676623 0.654383 0.037 Uiso 1 1 calc R U . . .
C21 C 0.8200(4) 0.6229(2) 0.6117(2) 0.0329(7) Uani 1 1 d . . . . .
H21 H 0.842030 0.576858 0.659291 0.039 Uiso 1 1 calc R U . . .
C22 C 0.9077(4) 0.6320(2) 0.5469(2) 0.0291(6) Uani 1 1 d . . . . .
C23 C 0.8778(4) 0.6982(2) 0.4764(2) 0.0308(7) Uani 1 1 d . . . . .
H23 H 0.940474 0.703931 0.430892 0.037 Uiso 1 1 calc R U . . .
C24 C 0.7537(4) 0.7559(2) 0.47418(19) 0.0297(7) Uani 1 1 d . . . . .
H24 H 0.730544 0.800908 0.426265 0.036 Uiso 1 1 calc R U . . .
C26 C 0.5061(4) 0.8808(2) 0.63485(19) 0.0291(6) Uani 1 1 d . . . . .
H26 H 0.580761 0.924026 0.611933 0.035 Uiso 1 1 calc R U . . .
C33 C 1.1310(5) 0.5764(3) 0.4906(2) 0.0434(9) Uani 1 1 d . . . . .
H33A H 1.070581 0.577236 0.450956 0.065 Uiso 1 1 calc R U . . .
H33B H 1.203136 0.525758 0.504746 0.065 Uiso 1 1 calc R U . . .
H33C H 1.187916 0.630090 0.470716 0.065 Uiso 1 1 calc R U . . .
S2 S 0.75417(10) 0.12375(5) 1.04478(5) 0.0275(2) Uani 1 1 d . . . . .
O4 O 0.8495(3) 0.15406(16) 1.08237(13) 0.0355(6) Uani 1 1 d . . . . .
O5 O 0.6703(3) 0.04635(16) 1.08939(14) 0.0355(7) Uani 1 1 d . . . . .
O6 O -0.0406(3) 0.39971(18) 0.99377(17) 0.0484(7) Uani 1 1 d . . . . .
N3 N 0.5878(4) 0.16124(19) 0.78973(16) 0.0329(5) Uani 1 1 d . . . . .
N4 N 1.1728(5) 0.0883(3) 0.7203(2) 0.0535(10) Uani 1 1 d . . . . .
C01W C 0.5863(5) 0.1236(3) 0.7342(2) 0.0456(9) Uani 1 1 d . . . . .
H01A H 0.528663 0.070052 0.757825 0.068 Uiso 1 1 calc R U . . .
H01B H 0.691541 0.109859 0.718197 0.068 Uiso 1 1 calc R U . . .
H01C H 0.537523 0.165646 0.689294 0.068 Uiso 1 1 calc R U . . .
C25 C 0.3423(4) 0.2418(2) 0.97599(19) 0.0281(6) Uani 1 1 d . . . . .
C27 C 0.2458(4) 0.2230(2) 1.0438(2) 0.0329(7) Uani 1 1 d . . . . .
H27 H 0.266301 0.171631 1.088022 0.039 Uiso 1 1 calc R U . . .
C28 C 0.1206(5) 0.2775(2) 1.0482(2) 0.0389(8) Uani 1 1 d . . . . .
H28 H 0.058031 0.263622 1.095309 0.047 Uiso 1 1 calc R U . . .
C29 C 0.0871(4) 0.3521(2) 0.9838(2) 0.0351(7) Uani 1 1 d . . . . .
C30 C 0.1827(5) 0.3717(3) 0.9156(2) 0.0407(8) Uani 1 1 d . . . . .
H30 H 0.162318 0.422862 0.871148 0.049 Uiso 1 1 calc R U . . .
C31 C 0.3050(5) 0.3175(3) 0.9130(2) 0.0368(8) Uani 1 1 d . . . . .
H31 H 0.367751 0.331911 0.865890 0.044 Uiso 1 1 calc R U . . .
C32 C -0.0737(5) 0.4804(3) 0.9325(3) 0.0524(11) Uani 1 1 d . . . . .
H32A H -0.029811 0.478902 0.883821 0.079 Uiso 1 1 calc R U . . .
H32B H -0.029237 0.527584 0.939219 0.079 Uiso 1 1 calc R U . . .
H32C H -0.184827 0.490606 0.932082 0.079 Uiso 1 1 calc R U . . .
C34 C 0.4805(4) 0.1827(2) 0.97501(19) 0.0285(6) Uani 1 1 d . . . . .
H34 H 0.455812 0.121620 1.011762 0.034 Uiso 1 1 calc R U . . .
C35 C 0.6145(4) 0.2119(2) 1.00368(19) 0.0277(7) Uani 1 1 d . . . . .
H35 H 0.567021 0.226332 1.047037 0.033 Uiso 1 1 calc R U . . .
C36 C 0.6887(4) 0.2973(2) 0.9433(2) 0.0306(7) Uani 1 1 d . . . . .
H36A H 0.617388 0.347461 0.939052 0.037 Uiso 1 1 calc R U . . .
H36B H 0.783389 0.305253 0.961889 0.037 Uiso 1 1 calc R U . . .
C37 C 0.7276(4) 0.2983(2) 0.8644(2) 0.0286(6) Uani 1 1 d . . . . .
C38 C 0.8385(5) 0.3452(3) 0.8071(2) 0.0369(7) Uani 1 1 d . . . . .
H38 H 0.895917 0.385744 0.814241 0.044 Uiso 1 1 calc R U . . .
C39 C 0.8660(5) 0.3334(3) 0.7400(2) 0.0409(7) Uani 1 1 d . . . . .
H39 H 0.940197 0.368155 0.701603 0.049 Uiso 1 1 calc R U . . .
C40 C 0.7919(5) 0.2739(3) 0.7254(2) 0.0373(7) Uani 1 1 d . . . . .
H40 H 0.815843 0.265986 0.679333 0.045 Uiso 1 1 calc R U . . .
C41 C 0.6807(4) 0.2266(2) 0.7819(2) 0.0302(6) Uani 1 1 d . . . . .
C42 C 0.6460(4) 0.2405(2) 0.84932(19) 0.0267(5) Uani 1 1 d . . . . .
C43 C 0.5352(4) 0.1829(2) 0.89670(19) 0.0268(5) Uani 1 1 d . . . . .
C44 C 0.5010(4) 0.1346(2) 0.86037(19) 0.0306(6) Uani 1 1 d . . . . .
H44 H 0.429147 0.089736 0.879967 0.037 Uiso 1 1 calc R U . . .
C45 C 0.8686(4) 0.1064(2) 0.96868(19) 0.0279(6) Uani 1 1 d . . . . .
C46 C 0.9935(4) 0.1583(2) 0.9331(2) 0.0291(6) Uani 1 1 d . . . . .
H46 H 1.022480 0.198254 0.951533 0.035 Uiso 1 1 calc R U . . .
C47 C 1.0734(4) 0.1502(2) 0.8710(2) 0.0324(6) Uani 1 1 d . . . . .
H47 H 1.160267 0.184340 0.846055 0.039 Uiso 1 1 calc R U . . .
C48 C 1.0286(4) 0.0925(2) 0.8441(2) 0.0325(6) Uani 1 1 d . . . . .
C49 C 0.8248(4) 0.0461(2) 0.94543(19) 0.0299(6) Uani 1 1 d . . . . .
H49 H 0.740784 0.010168 0.972178 0.036 Uiso 1 1 calc R U . . .
C50 C 0.9068(4) 0.0388(2) 0.8816(2) 0.0328(7) Uani 1 1 d . . . . .
H50 H 0.879622 -0.002253 0.864021 0.039 Uiso 1 1 calc R U . . .
C51 C 1.1108(5) 0.0889(3) 0.7754(2) 0.0399(8) 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 O1 1.432(2) . ?
S1 O2 1.431(3) . ?
S1 C1 1.782(4) . ?
S1 C8 1.815(3) . ?
O3 C22 1.391(4) . ?
O3 C33 1.460(5) . ?
N1 C7 1.173(6) . ?
N2 C16 1.382(5) . ?
N2 C18 1.431(6) . ?
N2 C26 1.388(5) . ?
C1 C2 1.387(5) . ?
C1 C6 1.380(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.398(6) . ?
C4 C5 1.397(5) . ?
C4 C7 1.424(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.399(5) . ?
C6 H6 0.9500 . ?
C8 H8 1.0000 . ?
C8 C9 1.557(5) . ?
C8 C17 1.547(4) . ?
C9 H9 1.0000 . ?
C9 C10 1.482(5) . ?
C9 C19 1.552(5) . ?
C10 C11 1.417(4) . ?
C10 C26 1.382(6) . ?
C11 C12 1.387(5) . ?
C11 C16 1.414(6) . ?
C12 C13 1.393(5) . ?
C12 C17 1.503(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.419(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.368(4) . ?
C19 C24 1.376(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.427(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.343(5) . ?
C22 C23 1.388(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(5) . ?
C24 H24 0.9500 . ?
C26 H26 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
S2 O4 1.427(3) . ?
S2 O5 1.436(3) . ?
S2 C35 1.813(3) . ?
S2 C45 1.788(4) . ?
O6 C29 1.366(5) . ?
O6 C32 1.414(5) . ?
N3 C01W 1.460(6) . ?
N3 C41 1.379(5) . ?
N3 C44 1.389(4) . ?
N4 C51 1.135(6) . ?
C01W H01A 0.9800 . ?
C01W H01B 0.9800 . ?
C01W H01C 0.9800 . ?
C25 C27 1.398(5) . ?
C25 C31 1.391(5) . ?
C25 C34 1.509(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.390(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.390(5) . ?
C29 C30 1.398(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.362(6) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.563(5) . ?
C34 C43 1.526(5) . ?
C35 H35 1.0000 . ?
C35 C36 1.558(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.511(5) . ?
C37 C38 1.391(5) . ?
C37 C42 1.403(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.379(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.384(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.388(5) . ?
C41 C42 1.408(5) . ?
C42 C43 1.390(5) . ?
C43 C44 1.352(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.388(5) . ?
C45 C49 1.375(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.364(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.387(6) . ?
C48 C50 1.387(5) . ?
C48 C51 1.452(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.393(5) . ?
C50 H50 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 C1 107.94(17) . . ?
O1 S1 C8 107.33(15) . . ?
O2 S1 O1 119.31(15) . . ?
O2 S1 C1 107.93(16) . . ?
O2 S1 C8 105.86(16) . . ?
C1 S1 C8 108.00(16) . . ?
C22 O3 C33 117.4(3) . . ?
C16 N2 C18 126.4(3) . . ?
C26 N2 C16 108.2(3) . . ?
C26 N2 C18 125.2(3) . . ?
C2 C1 S1 117.9(3) . . ?
C6 C1 S1 119.5(3) . . ?
C6 C1 C2 122.5(3) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.6(4) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.7(3) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C7 118.9(3) . . ?
C5 C4 C3 121.1(4) . . ?
C5 C4 C7 120.0(4) . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.8(4) . . ?
C6 C5 H5 120.6 . . ?
C1 C6 C5 119.1(3) . . ?
C1 C6 H6 120.5 . . ?
C5 C6 H6 120.4 . . ?
N1 C7 C4 176.8(4) . . ?
S1 C8 H8 105.3 . . ?
C9 C8 S1 112.2(2) . . ?
C9 C8 H8 105.3 . . ?
C17 C8 S1 113.1(2) . . ?
C17 C8 H8 105.3 . . ?
C17 C8 C9 114.7(3) . . ?
C8 C9 H9 108.8 . . ?
C10 C9 C8 108.4(3) . . ?
C10 C9 H9 108.8 . . ?
C10 C9 C19 113.8(3) . . ?
C19 C9 C8 108.2(3) . . ?
C19 C9 H9 108.8 . . ?
C11 C10 C9 119.8(3) . . ?
C26 C10 C9 134.9(3) . . ?
C26 C10 C11 105.2(3) . . ?
C12 C11 C10 128.0(4) . . ?
C12 C11 C16 122.6(3) . . ?
C16 C11 C10 109.2(3) . . ?
C11 C12 C13 116.3(4) . . ?
C11 C12 C17 115.8(3) . . ?
C13 C12 C17 127.8(4) . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 121.1(4) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 118.9 . . ?
C15 C14 C13 122.1(4) . . ?
C15 C14 H14 118.9 . . ?
C14 C15 H15 121.5 . . ?
C14 C15 C16 117.0(4) . . ?
C16 C15 H15 121.5 . . ?
N2 C16 C11 106.7(3) . . ?
N2 C16 C15 132.4(4) . . ?
C15 C16 C11 120.8(4) . . ?
C8 C17 H17A 109.0 . . ?
C8 C17 H17B 109.0 . . ?
C12 C17 C8 112.9(3) . . ?
C12 C17 H17A 109.0 . . ?
C12 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C9 121.3(3) . . ?
C24 C19 C9 118.8(3) . . ?
C24 C19 C20 119.7(3) . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.4(3) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 O3 113.8(3) . . ?
C21 C22 C23 121.5(3) . . ?
C23 C22 O3 124.6(3) . . ?
C22 C23 H23 120.9 . . ?
C22 C23 C24 118.3(3) . . ?
C24 C23 H23 120.9 . . ?
C19 C24 C23 121.3(3) . . ?
C19 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
N2 C26 H26 124.7 . . ?
C10 C26 N2 110.6(3) . . ?
C10 C26 H26 124.7 . . ?
O3 C33 H33A 109.5 . . ?
O3 C33 H33B 109.5 . . ?
O3 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O4 S2 O5 118.80(15) . . ?
O4 S2 C35 105.75(17) . . ?
O4 S2 C45 108.58(17) . . ?
O5 S2 C35 106.95(16) . . ?
O5 S2 C45 107.64(17) . . ?
C45 S2 C35 108.78(16) . . ?
C29 O6 C32 118.0(3) . . ?
C41 N3 C01W 125.4(3) . . ?
C41 N3 C44 108.9(3) . . ?
C44 N3 C01W 125.6(3) . . ?
N3 C01W H01A 109.5 . . ?
N3 C01W H01B 109.5 . . ?
N3 C01W H01C 109.5 . . ?
H01A C01W H01B 109.5 . . ?
H01A C01W H01C 109.5 . . ?
H01B C01W H01C 109.5 . . ?
C27 C25 C34 119.8(3) . . ?
C31 C25 C27 116.3(3) . . ?
C31 C25 C34 123.9(3) . . ?
C25 C27 H27 119.1 . . ?
C28 C27 C25 121.9(3) . . ?
C28 C27 H27 119.1 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 119.9(4) . . ?
C29 C28 H28 120.0 . . ?
O6 C29 C28 115.2(3) . . ?
O6 C29 C30 126.0(3) . . ?
C28 C29 C30 118.8(4) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.1(3) . . ?
C31 C30 H30 120.0 . . ?
C25 C31 H31 118.5 . . ?
C30 C31 C25 123.1(4) . . ?
C30 C31 H31 118.5 . . ?
O6 C32 H32A 109.5 . . ?
O6 C32 H32B 109.5 . . ?
O6 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C25 C34 H34 108.5 . . ?
C25 C34 C35 108.0(3) . . ?
C25 C34 C43 115.0(3) . . ?
C35 C34 H34 108.5 . . ?
C43 C34 H34 108.5 . . ?
C43 C34 C35 108.2(3) . . ?
S2 C35 H35 105.6 . . ?
C34 C35 S2 112.3(2) . . ?
C34 C35 H35 105.6 . . ?
C36 C35 S2 112.9(2) . . ?
C36 C35 C34 113.9(3) . . ?
C36 C35 H35 105.6 . . ?
C35 C36 H36A 108.7 . . ?
C35 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
C37 C36 C35 114.1(3) . . ?
C37 C36 H36A 108.7 . . ?
C37 C36 H36B 108.7 . . ?
C38 C37 C36 128.4(4) . . ?
C38 C37 C42 116.4(4) . . ?
C42 C37 C36 115.0(3) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.6(4) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 118.1 . . ?
C38 C39 C40 123.9(4) . . ?
C40 C39 H39 118.1 . . ?
C39 C40 H40 121.9 . . ?
C39 C40 C41 116.2(4) . . ?
C41 C40 H40 121.9 . . ?
N3 C41 C40 133.4(4) . . ?
N3 C41 C42 105.8(3) . . ?
C40 C41 C42 120.8(4) . . ?
C37 C42 C41 121.9(3) . . ?
C43 C42 C37 129.0(3) . . ?
C43 C42 C41 108.8(3) . . ?
C42 C43 C34 119.3(3) . . ?
C44 C43 C34 133.1(3) . . ?
C44 C43 C42 107.6(3) . . ?
N3 C44 H44 125.5 . . ?
C43 C44 N3 108.9(3) . . ?
C43 C44 H44 125.5 . . ?
C46 C45 S2 118.0(3) . . ?
C49 C45 S2 118.9(3) . . ?
C49 C45 C46 123.0(4) . . ?
C45 C46 H46 120.9 . . ?
C47 C46 C45 118.1(4) . . ?
C47 C46 H46 120.9 . . ?
C46 C47 H47 119.8 . . ?
C46 C47 C48 120.4(3) . . ?
C48 C47 H47 119.8 . . ?
C47 C48 C51 119.0(3) . . ?
C50 C48 C47 121.1(4) . . ?
C50 C48 C51 119.9(4) . . ?
C45 C49 H49 120.9 . . ?
C45 C49 C50 118.3(3) . . ?
C50 C49 H49 120.9 . . ?
C48 C50 H50 120.5 . . ?
C49 C50 C48 119.1(4) . . ?
C49 C50 H50 120.5 . . ?
N4 C51 C48 178.0(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C2 C3 174.1(3) . . . . ?
S1 C1 C6 C5 -174.5(3) . . . . ?
S1 C8 C9 C10 81.1(3) . . . . ?
S1 C8 C9 C19 -155.1(2) . . . . ?
S1 C8 C17 C12 -81.5(3) . . . . ?
O1 S1 C1 C2 157.9(3) . . . . ?
O1 S1 C1 C6 -24.0(3) . . . . ?
O1 S1 C8 C9 38.9(3) . . . . ?
O1 S1 C8 C17 170.6(3) . . . . ?
O2 S1 C1 C2 27.7(3) . . . . ?
O2 S1 C1 C6 -154.2(3) . . . . ?
O2 S1 C8 C9 167.4(2) . . . . ?
O2 S1 C8 C17 -60.9(3) . . . . ?
O3 C22 C23 C24 -178.8(4) . . . . ?
C1 S1 C8 C9 -77.2(3) . . . . ?
C1 S1 C8 C17 54.5(3) . . . . ?
C1 C2 C3 C4 0.7(5) . . . . ?
C2 C1 C6 C5 3.5(5) . . . . ?
C2 C3 C4 C5 2.8(5) . . . . ?
C2 C3 C4 C7 -176.1(3) . . . . ?
C3 C4 C5 C6 -3.2(5) . . . . ?
C4 C5 C6 C1 0.1(5) . . . . ?
C6 C1 C2 C3 -3.9(5) . . . . ?
C7 C4 C5 C6 175.6(3) . . . . ?
C8 S1 C1 C2 -86.3(3) . . . . ?
C8 S1 C1 C6 91.8(3) . . . . ?
C8 C9 C10 C11 26.8(4) . . . . ?
C8 C9 C10 C26 -149.4(4) . . . . ?
C8 C9 C19 C20 -92.7(4) . . . . ?
C8 C9 C19 C24 82.4(4) . . . . ?
C9 C8 C17 C12 48.9(4) . . . . ?
C9 C10 C11 C12 -2.3(5) . . . . ?
C9 C10 C11 C16 -177.5(3) . . . . ?
C9 C10 C26 N2 176.2(3) . . . . ?
C9 C19 C20 C21 176.6(4) . . . . ?
C9 C19 C24 C23 -177.1(3) . . . . ?
C10 C9 C19 C20 27.9(5) . . . . ?
C10 C9 C19 C24 -157.0(3) . . . . ?
C10 C11 C12 C13 -177.9(3) . . . . ?
C10 C11 C12 C17 -0.8(5) . . . . ?
C10 C11 C16 N2 0.8(4) . . . . ?
C10 C11 C16 C15 178.6(3) . . . . ?
C11 C10 C26 N2 -0.4(4) . . . . ?
C11 C12 C13 C14 1.3(5) . . . . ?
C11 C12 C17 C8 -22.2(4) . . . . ?
C12 C11 C16 N2 -174.7(3) . . . . ?
C12 C11 C16 C15 3.1(5) . . . . ?
C12 C13 C14 C15 0.9(6) . . . . ?
C13 C12 C17 C8 154.6(3) . . . . ?
C13 C14 C15 C16 -1.2(6) . . . . ?
C14 C15 C16 N2 176.5(4) . . . . ?
C14 C15 C16 C11 -0.7(5) . . . . ?
C16 N2 C26 C10 0.9(4) . . . . ?
C16 C11 C12 C13 -3.3(5) . . . . ?
C16 C11 C12 C17 173.8(3) . . . . ?
C17 C8 C9 C10 -49.8(4) . . . . ?
C17 C8 C9 C19 74.0(4) . . . . ?
C17 C12 C13 C14 -175.4(3) . . . . ?
C18 N2 C16 C11 -175.8(3) . . . . ?
C18 N2 C16 C15 6.7(6) . . . . ?
C18 N2 C26 C10 175.7(3) . . . . ?
C19 C9 C10 C11 -93.6(4) . . . . ?
C19 C9 C10 C26 90.1(5) . . . . ?
C19 C20 C21 C22 -0.4(6) . . . . ?
C20 C19 C24 C23 -2.0(6) . . . . ?
C20 C21 C22 O3 178.5(4) . . . . ?
C20 C21 C22 C23 -0.5(6) . . . . ?
C21 C22 C23 C24 0.1(6) . . . . ?
C22 C23 C24 C19 1.1(6) . . . . ?
C24 C19 C20 C21 1.6(6) . . . . ?
C26 N2 C16 C11 -1.0(4) . . . . ?
C26 N2 C16 C15 -178.5(4) . . . . ?
C26 C10 C11 C12 175.0(3) . . . . ?
C26 C10 C11 C16 -0.2(4) . . . . ?
C33 O3 C22 C21 -179.4(4) . . . . ?
C33 O3 C22 C23 -0.4(6) . . . . ?
S2 C35 C36 C37 81.5(3) . . . . ?
S2 C45 C46 C47 -174.7(3) . . . . ?
S2 C45 C49 C50 174.3(3) . . . . ?
O4 S2 C35 C34 -168.1(2) . . . . ?
O4 S2 C35 C36 61.5(3) . . . . ?
O4 S2 C45 C46 -30.0(3) . . . . ?
O4 S2 C45 C49 153.3(3) . . . . ?
O5 S2 C35 C34 -40.5(3) . . . . ?
O5 S2 C35 C36 -170.9(3) . . . . ?
O5 S2 C45 C46 -159.8(3) . . . . ?
O5 S2 C45 C49 23.5(3) . . . . ?
O6 C29 C30 C31 -178.5(4) . . . . ?
N3 C41 C42 C37 175.0(3) . . . . ?
N3 C41 C42 C43 0.8(4) . . . . ?
C01W N3 C41 C40 0.0(6) . . . . ?
C01W N3 C41 C42 -178.6(3) . . . . ?
C01W N3 C44 C43 178.6(3) . . . . ?
C25 C27 C28 C29 1.2(6) . . . . ?
C25 C34 C35 S2 154.8(2) . . . . ?
C25 C34 C35 C36 -75.3(4) . . . . ?
C25 C34 C43 C42 91.9(4) . . . . ?
C25 C34 C43 C44 -90.3(5) . . . . ?
C27 C25 C31 C30 0.5(6) . . . . ?
C27 C25 C34 C35 -84.9(4) . . . . ?
C27 C25 C34 C43 154.1(4) . . . . ?
C27 C28 C29 O6 178.3(4) . . . . ?
C27 C28 C29 C30 -1.1(6) . . . . ?
C28 C29 C30 C31 0.8(7) . . . . ?
C29 C30 C31 C25 -0.5(7) . . . . ?
C31 C25 C27 C28 -0.8(6) . . . . ?
C31 C25 C34 C35 93.2(4) . . . . ?
C31 C25 C34 C43 -27.8(5) . . . . ?
C32 O6 C29 C28 174.5(4) . . . . ?
C32 O6 C29 C30 -6.1(6) . . . . ?
C34 C25 C27 C28 177.4(4) . . . . ?
C34 C25 C31 C30 -177.7(4) . . . . ?
C34 C35 C36 C37 -48.1(4) . . . . ?
C34 C43 C44 N3 -178.6(3) . . . . ?
C35 S2 C45 C46 84.6(3) . . . . ?
C35 S2 C45 C49 -92.1(3) . . . . ?
C35 C34 C43 C42 -28.9(4) . . . . ?
C35 C34 C43 C44 148.9(4) . . . . ?
C35 C36 C37 C38 -154.5(4) . . . . ?
C35 C36 C37 C42 21.7(4) . . . . ?
C36 C37 C38 C39 175.3(4) . . . . ?
C36 C37 C42 C41 -172.9(3) . . . . ?
C36 C37 C42 C43 0.0(5) . . . . ?
C37 C38 C39 C40 -2.2(6) . . . . ?
C37 C42 C43 C34 4.6(5) . . . . ?
C37 C42 C43 C44 -173.8(3) . . . . ?
C38 C37 C42 C41 3.8(5) . . . . ?
C38 C37 C42 C43 176.7(3) . . . . ?
C38 C39 C40 C41 2.1(6) . . . . ?
C39 C40 C41 N3 -177.6(4) . . . . ?
C39 C40 C41 C42 0.9(5) . . . . ?
C40 C41 C42 C37 -3.9(5) . . . . ?
C40 C41 C42 C43 -178.1(3) . . . . ?
C41 N3 C44 C43 1.1(4) . . . . ?
C41 C42 C43 C34 178.2(3) . . . . ?
C41 C42 C43 C44 -0.2(4) . . . . ?
C42 C37 C38 C39 -0.9(5) . . . . ?
C42 C43 C44 N3 -0.6(4) . . . . ?
C43 C34 C35 S2 -80.1(3) . . . . ?
C43 C34 C35 C36 49.8(4) . . . . ?
C44 N3 C41 C40 177.5(4) . . . . ?
C44 N3 C41 C42 -1.1(4) . . . . ?
C45 S2 C35 C34 75.5(3) . . . . ?
C45 S2 C35 C36 -54.9(3) . . . . ?
C45 C46 C47 C48 0.9(5) . . . . ?
C45 C49 C50 C48 0.0(5) . . . . ?
C46 C45 C49 C50 -2.2(5) . . . . ?
C46 C47 C48 C50 -3.1(5) . . . . ?
C46 C47 C48 C51 176.6(3) . . . . ?
C47 C48 C50 C49 2.7(5) . . . . ?
C49 C45 C46 C47 1.8(5) . . . . ?
C51 C48 C50 C49 -177.0(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.500 -0.344 604.5 251.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2023-07-05
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.899
_oxdiff_exptl_absorpt_empirical_full_min 0.482
####################################################################### 
# 
# 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_3-164k
_database_code_depnum_ccdc_archive 'CCDC 2286315'
loop_
_audit_author_name
_audit_author_address
'min wang'
;zunyi university
China
;
_audit_update_record             
;
2023-08-02 deposited with the CCDC.	2025-04-03 downloaded from the CCDC.
;
_audit_creation_date             2023-07-26
_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         'C22.634 H19.634 N O3 S1.878'
_chemical_formula_sum            'C23 H20 N O3 S2'
_chemical_formula_weight         422.52
_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           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   11.0229(2)
_cell_length_b                   16.8862(3)
_cell_length_c                   21.3037(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3965.36(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4256
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.4680
_cell_measurement_theta_min      3.9650
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.644
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63274
_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    1.415
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10428
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.622
_diffrn_reflns_theta_min         4.150
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(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 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  19.00   1.00    1.00    --  -40.73  38.00 120.00   82
  2  ω     24.00  60.00   1.00    1.00    --   40.73 -57.00 150.00   36
  3  ω     28.00  69.00   1.00    1.00    --  106.95 -95.00 120.00   41
  4  ω     90.00 139.00   1.00    1.00    --  106.95 -77.00  60.00   49
  5  ω     32.00  59.00   1.00    1.00    --  106.95 -77.00  60.00   27
  6  ω      5.00  58.00   1.00    1.00    --   40.73 -99.00 -60.00   53
  7  ω     92.00 177.00   1.00    1.00    --  106.95  61.00-180.00   85
  8  ω     99.00 126.00   1.00    1.00    --  106.95 125.00  60.00   27
  9  ω    144.00 173.00   1.00    1.00    --  106.95 125.00  60.00   29
 10  ω     94.00 142.00   1.00    1.00    --  106.95 125.00  90.00   48
;
_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      -0.0901290000
_diffrn_orient_matrix_UB_12      0.0669133000
_diffrn_orient_matrix_UB_13      0.0153849000
_diffrn_orient_matrix_UB_21      -0.0191100000
_diffrn_orient_matrix_UB_22      -0.0351115000
_diffrn_orient_matrix_UB_23      0.0660343000
_diffrn_orient_matrix_UB_31      0.1051073000
_diffrn_orient_matrix_UB_32      0.0510759000
_diffrn_orient_matrix_UB_33      0.0251812000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3255
_reflns_number_total             3921
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         4.520
_refine_diff_density_min         -1.514
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3921
_refine_ls_number_restraints     244
_refine_ls_R_factor_all          0.1211
_refine_ls_R_factor_gt           0.1082
_refine_ls_restrained_S_all      1.964
_refine_ls_shift/su_max          15.000
_refine_ls_shift/su_mean         0.523
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0913P)²+3.7758P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3020
_refine_ls_wR_factor_ref         0.3144
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C23) \\sim Ueq: with sigma of 0.0007 and sigma for terminal atoms of
0.0014
Uanis(C23) = Uanis(C24)
3. Rigid body (RIGU) restrains
 C6, S01, C24, O2, O3, C8, S02, C23, C7, H8, C9, C21, C22, H23, C1, H7, C11,
 H9, C10, H21, H22, C2, C12, C15, H2, C3, C5, H6, H12, C13, C14, C16, H3, C4,
 H5, H13, N1, H16, C17, O1, C18, H17, C19, H18A, H18B, H18C, H19A, H19B, H19C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.004
4. Others
 Sof(S02)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C7(H7), C8(H8)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C12(H12), C13(H13), C16(H16),
 C17(H17), C21(H21), C22(H22), C23(H23)
5.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S01 S 0.48858(13) 0.65959(8) 0.18474(6) 0.0227(4) Uani 1 1 d . . . . .
C24 C 0.5064(4) 0.7068(3) 0.2569(2) 0.0093(8) Uani 1 1 d . . . . .
S02 S 0.39899(19) 0.69660(14) 0.31230(9) 0.0430(7) Uani 0.878(7) 1 d . . P A 1
O1 O 0.6497(5) 0.3825(3) 0.4640(2) 0.0403(11) Uani 1 1 d . . . . .
O2 O 0.5869(4) 0.6833(3) 0.1448(2) 0.0344(10) Uani 1 1 d . . . . .
O3 O 0.3660(4) 0.6731(2) 0.1638(2) 0.0318(10) Uani 1 1 d . . . . .
N1 N 0.7300(5) 0.3333(3) 0.0216(2) 0.0312(10) Uani 1 1 d . . . . .
C1 C 0.6345(5) 0.4948(3) 0.2887(3) 0.0208(10) Uani 1 1 d . . . . .
C2 C 0.6484(5) 0.5398(3) 0.3434(3) 0.0249(11) Uani 1 1 d . . . . .
H2 H 0.654659 0.594600 0.340021 0.030 Uiso 1 1 calc R U . . .
C3 C 0.6531(5) 0.5056(3) 0.4027(3) 0.0266(11) Uani 1 1 d . . . . .
H3 H 0.661937 0.537171 0.438198 0.032 Uiso 1 1 calc R U . . .
C4 C 0.6447(5) 0.4236(4) 0.4088(3) 0.0268(11) Uani 1 1 d . . . . .
C5 C 0.6298(5) 0.3775(3) 0.3550(3) 0.0272(12) Uani 1 1 d . . . . .
H5 H 0.622591 0.322841 0.358756 0.033 Uiso 1 1 calc R U . . .
C6 C 0.6256(5) 0.4123(3) 0.2961(3) 0.0247(11) Uani 1 1 d . . . . .
H6 H 0.616757 0.380418 0.260848 0.030 Uiso 1 1 calc R U . . .
C7 C 0.6320(5) 0.5335(3) 0.2251(3) 0.0226(10) Uani 1 1 d . . . . .
H7 H 0.681954 0.581476 0.226551 0.027 Uiso 1 1 calc R U . . .
C8 C 0.5013(5) 0.5565(3) 0.2028(3) 0.0206(10) Uani 1 1 d . . . . .
H8 H 0.442961 0.543115 0.235831 0.025 Uiso 1 1 calc R U . . .
C9 C 0.4714(5) 0.5083(3) 0.1432(3) 0.0264(12) Uani 1 1 d . . . . .
H9 H 0.397703 0.505098 0.122165 0.032 Uiso 1 1 calc R U . . .
C10 C 0.5885(5) 0.4678(3) 0.1271(3) 0.0222(10) Uani 1 1 d . . . . .
C11 C 0.6776(5) 0.4808(3) 0.1721(3) 0.0234(10) Uani 1 1 d . . . . .
C12 C 0.7905(5) 0.4436(4) 0.1684(3) 0.0283(12) Uani 1 1 d . . . . .
H12 H 0.848603 0.453211 0.199101 0.034 Uiso 1 1 calc R U . . .
C13 C 0.8166(5) 0.3929(4) 0.1197(3) 0.0306(12) Uani 1 1 d . . . . .
H13 H 0.890889 0.366983 0.117262 0.037 Uiso 1 1 calc R U . . .
C14 C 0.7273(5) 0.3819(3) 0.0739(3) 0.0265(11) Uani 1 1 d . . . . .
C15 C 0.6131(5) 0.4186(3) 0.0758(3) 0.0246(10) Uani 1 1 d . . . . .
C16 C 0.5473(6) 0.3919(4) 0.0220(3) 0.0305(12) Uani 1 1 d . . . . .
H16 H 0.469384 0.406820 0.010215 0.037 Uiso 1 1 calc R U . . .
C17 C 0.6208(6) 0.3405(4) -0.0084(3) 0.0330(12) Uani 1 1 d . . . . .
H17 H 0.599853 0.313636 -0.044957 0.040 Uiso 1 1 calc R U . . .
C18 C 0.8322(7) 0.2840(4) 0.0031(3) 0.0428(16) Uani 1 1 d . . . . .
H18A H 0.897695 0.317093 -0.010863 0.064 Uiso 1 1 calc R U . . .
H18B H 0.807954 0.249412 -0.030382 0.064 Uiso 1 1 calc R U . . .
H18C H 0.858429 0.253014 0.038355 0.064 Uiso 1 1 calc R U . . .
C19 C 0.6682(8) 0.4258(5) 0.5202(3) 0.0472(18) Uani 1 1 d . . . . .
H19A H 0.741867 0.455841 0.517030 0.071 Uiso 1 1 calc R U . . .
H19B H 0.673950 0.389772 0.554947 0.071 Uiso 1 1 calc R U . . .
H19C H 0.601146 0.461185 0.526806 0.071 Uiso 1 1 calc R U . . .
C21 C 0.4752(7) 0.7509(4) 0.3623(3) 0.0260(15) Uani 0.878(7) 1 d . . P A 1
H21 H 0.447188 0.760238 0.402837 0.031 Uiso 0.878(7) 1 calc R U P A 1
C22 C 0.5799(7) 0.7809(4) 0.3415(3) 0.0255(14) Uani 0.878(7) 1 d . . P A 1
H22 H 0.628132 0.812301 0.367268 0.031 Uiso 0.878(7) 1 calc R U P A 1
C23 C 0.6184(6) 0.7618(4) 0.2733(3) 0.0093(8) Uani 0.878(7) 1 d . U P A 1
H23 H 0.685277 0.777410 0.249787 0.011 Uiso 0.878(7) 1 calc R U P A 1


_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 C24 1.742(5) . ?
S01 O2 1.436(4) . ?
S01 O3 1.441(4) . ?
S01 C8 1.788(5) . ?
C24 S02 1.681(5) . ?
C24 C23 1.583(8) . ?
S02 C21 1.637(7) . ?
O1 C4 1.367(7) . ?
O1 C19 1.418(8) . ?
N1 C14 1.384(7) . ?
N1 C17 1.368(9) . ?
N1 C18 1.455(8) . ?
C1 C2 1.400(8) . ?
C1 C6 1.406(8) . ?
C1 C7 1.504(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.391(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.393(8) . ?
C4 C5 1.394(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.386(8) . ?
C6 H6 0.9300 . ?
C7 H7 0.9800 . ?
C7 C8 1.566(7) . ?
C7 C11 1.524(7) . ?
C8 H8 0.9800 . ?
C8 C9 1.543(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.500(8) . ?
C10 C11 1.390(8) . ?
C10 C15 1.400(8) . ?
C11 C12 1.396(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.375(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.397(8) . ?
C14 C15 1.404(8) . ?
C15 C16 1.429(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.351(9) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C22 1.336(11) . ?
C22 H22 0.9300 . ?
C22 C23 1.548(9) . ?
C23 H23 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
C24 S01 C8 104.3(2) . . ?
O2 S01 C24 108.1(3) . . ?
O2 S01 O3 118.7(3) . . ?
O2 S01 C8 109.9(3) . . ?
O3 S01 C24 107.9(2) . . ?
O3 S01 C8 107.1(3) . . ?
S02 C24 S01 119.5(3) . . ?
C23 C24 S01 123.5(4) . . ?
C23 C24 S02 117.0(4) . . ?
C21 S02 C24 92.2(3) . . ?
C4 O1 C19 118.1(5) . . ?
C14 N1 C18 124.9(5) . . ?
C17 N1 C14 107.8(5) . . ?
C17 N1 C18 127.3(5) . . ?
C2 C1 C6 116.9(5) . . ?
C2 C1 C7 121.1(5) . . ?
C6 C1 C7 122.0(5) . . ?
C1 C2 H2 118.8 . . ?
C3 C2 C1 122.3(5) . . ?
C3 C2 H2 118.9 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.7(5) . . ?
C4 C3 H3 120.3 . . ?
O1 C4 C3 125.5(5) . . ?
O1 C4 C5 115.3(5) . . ?
C3 C4 C5 119.2(5) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.7(5) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 H6 119.2 . . ?
C5 C6 C1 121.3(5) . . ?
C5 C6 H6 119.5 . . ?
C1 C7 H7 108.8 . . ?
C1 C7 C8 113.5(4) . . ?
C1 C7 C11 114.1(5) . . ?
C8 C7 H7 108.6 . . ?
C11 C7 H7 108.7 . . ?
C11 C7 C8 102.9(4) . . ?
S01 C8 H8 109.2 . . ?
C7 C8 S01 112.3(4) . . ?
C7 C8 H8 109.2 . . ?
C9 C8 S01 108.7(4) . . ?
C9 C8 C7 108.4(4) . . ?
C9 C8 H8 109.1 . . ?
C8 C9 H9 127.9 . . ?
C10 C9 C8 104.2(4) . . ?
C10 C9 H9 127.8 . . ?
C11 C10 C9 112.2(5) . . ?
C11 C10 C15 119.6(5) . . ?
C15 C10 C9 128.1(5) . . ?
C10 C11 C7 111.7(5) . . ?
C10 C11 C12 121.4(5) . . ?
C12 C11 C7 126.7(5) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.6(6) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 121.3 . . ?
C12 C13 C14 117.5(5) . . ?
C14 C13 H13 121.2 . . ?
N1 C14 C13 128.8(5) . . ?
N1 C14 C15 107.6(5) . . ?
C13 C14 C15 123.6(5) . . ?
C10 C15 C14 117.3(5) . . ?
C10 C15 C16 135.6(6) . . ?
C14 C15 C16 107.0(5) . . ?
C15 C16 H16 126.7 . . ?
C17 C16 C15 106.4(6) . . ?
C17 C16 H16 126.8 . . ?
N1 C17 H17 124.4 . . ?
C16 C17 N1 111.1(5) . . ?
C16 C17 H17 124.4 . . ?
N1 C18 H18A 109.4 . . ?
N1 C18 H18B 109.4 . . ?
N1 C18 H18C 109.6 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1 C19 H19A 109.5 . . ?
O1 C19 H19B 109.5 . . ?
O1 C19 H19C 109.4 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
S02 C21 H21 122.0 . . ?
C22 C21 S02 116.1(5) . . ?
C22 C21 H21 121.9 . . ?
C21 C22 H22 120.9 . . ?
C21 C22 C23 118.0(6) . . ?
C23 C22 H22 121.1 . . ?
C24 C23 H23 131.9 . . ?
C22 C23 C24 96.7(5) . . ?
C22 C23 H23 131.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S01 C24 S02 C21 178.6(4) . . . . ?
S01 C24 C23 C22 -178.6(4) . . . . ?
S01 C8 C9 C10 114.7(4) . . . . ?
C24 S01 C8 C7 -66.9(4) . . . . ?
C24 S01 C8 C9 173.2(4) . . . . ?
C24 S02 C21 C22 1.7(6) . . . . ?
S02 C24 C23 C22 3.0(5) . . . . ?
S02 C21 C22 C23 0.0(9) . . . . ?
O1 C4 C5 C6 -178.8(5) . . . . ?
O2 S01 C24 S02 175.2(3) . . . . ?
O2 S01 C24 C23 -3.2(5) . . . . ?
O2 S01 C8 C7 48.7(5) . . . . ?
O2 S01 C8 C9 -71.1(4) . . . . ?
O3 S01 C24 S02 45.8(4) . . . . ?
O3 S01 C24 C23 -132.6(4) . . . . ?
O3 S01 C8 C7 178.9(4) . . . . ?
O3 S01 C8 C9 59.1(4) . . . . ?
N1 C14 C15 C10 177.0(5) . . . . ?
N1 C14 C15 C16 -1.2(6) . . . . ?
C1 C2 C3 C4 0.4(9) . . . . ?
C1 C7 C8 S01 123.4(4) . . . . ?
C1 C7 C8 C9 -116.6(5) . . . . ?
C1 C7 C11 C10 119.3(5) . . . . ?
C1 C7 C11 C12 -56.4(7) . . . . ?
C2 C1 C6 C5 0.3(8) . . . . ?
C2 C1 C7 C8 -90.9(6) . . . . ?
C2 C1 C7 C11 151.6(5) . . . . ?
C2 C3 C4 O1 179.1(5) . . . . ?
C2 C3 C4 C5 -0.9(9) . . . . ?
C3 C4 C5 C6 1.2(9) . . . . ?
C4 C5 C6 C1 -0.9(9) . . . . ?
C6 C1 C2 C3 -0.1(8) . . . . ?
C6 C1 C7 C8 90.4(6) . . . . ?
C6 C1 C7 C11 -27.0(7) . . . . ?
C7 C1 C2 C3 -178.9(5) . . . . ?
C7 C1 C6 C5 179.1(5) . . . . ?
C7 C8 C9 C10 -7.6(6) . . . . ?
C7 C11 C12 C13 175.4(6) . . . . ?
C8 S01 C24 S02 -67.9(4) . . . . ?
C8 S01 C24 C23 113.7(4) . . . . ?
C8 C7 C11 C10 -4.1(6) . . . . ?
C8 C7 C11 C12 -179.8(5) . . . . ?
C8 C9 C10 C11 5.2(6) . . . . ?
C8 C9 C10 C15 -177.7(5) . . . . ?
C9 C10 C11 C7 -0.7(7) . . . . ?
C9 C10 C11 C12 175.3(5) . . . . ?
C9 C10 C15 C14 -174.4(5) . . . . ?
C9 C10 C15 C16 3.0(11) . . . . ?
C10 C11 C12 C13 0.1(9) . . . . ?
C10 C15 C16 C17 -176.4(6) . . . . ?
C11 C7 C8 S01 -112.9(4) . . . . ?
C11 C7 C8 C9 7.2(6) . . . . ?
C11 C10 C15 C14 2.5(8) . . . . ?
C11 C10 C15 C16 179.9(6) . . . . ?
C11 C12 C13 C14 1.4(9) . . . . ?
C12 C13 C14 N1 -178.5(6) . . . . ?
C12 C13 C14 C15 -1.0(9) . . . . ?
C13 C14 C15 C10 -1.0(8) . . . . ?
C13 C14 C15 C16 -179.1(6) . . . . ?
C14 N1 C17 C16 0.2(7) . . . . ?
C14 C15 C16 C17 1.3(7) . . . . ?
C15 C10 C11 C7 -178.0(5) . . . . ?
C15 C10 C11 C12 -2.1(8) . . . . ?
C15 C16 C17 N1 -0.9(7) . . . . ?
C17 N1 C14 C13 178.4(6) . . . . ?
C17 N1 C14 C15 0.6(6) . . . . ?
C18 N1 C14 C13 -1.6(10) . . . . ?
C18 N1 C14 C15 -179.4(6) . . . . ?
C18 N1 C17 C16 -179.8(6) . . . . ?
C19 O1 C4 C3 -1.7(9) . . . . ?
C19 O1 C4 C5 178.3(6) . . . . ?
C21 C22 C23 C24 -1.8(8) . . . . ?
C23 C24 S02 C21 -2.9(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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.527
_oxdiff_exptl_absorpt_empirical_full_min 0.650
