# Supplementary Information (SI) for Organic & Biomolecular 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_k11110-myc-g(chv914)_auto
_database_code_depnum_ccdc_archive 'CCDC 2244547'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2023-02-25 deposited with the CCDC.	2025-08-11 downloaded from the CCDC.
;
_audit_creation_date             2022-10-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H32 O5 S2'
_chemical_formula_sum            'C31 H32 O5 S2'
_chemical_formula_weight         548.68
_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'
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                   9.4021(2)
_cell_length_b                   7.89070(10)
_cell_length_c                   36.9561(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.616(2)
_cell_angle_gamma                90
_cell_volume                     2738.88(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27339
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      26.9450
_cell_measurement_theta_min      2.1580
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.234
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            54331
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.168
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00 100.00   0.50   30.49    --   10.60  82.00 -90.00  234
  2  ω    -79.00  36.00   0.50   30.49    --   10.60 -77.00 150.00  230
  3  ω    -17.00 100.00   0.50   30.49    --   10.60  82.00 120.00  234
  4  ω    -17.00 100.00   0.50   30.49    --   10.60  82.00 -30.00  234
  5  ω    -17.00 100.00   0.50   30.49    --   10.60  82.00-120.00  234
  6  ω    -79.00  41.00   0.50   30.49    --   10.60 -57.00  60.00  240
  7  ω    -79.00  41.00   0.50   30.49    --   10.60 -57.00 -30.00  240
  8  ω    -17.00  70.00   0.50   30.49    --   10.60  82.00  30.00  174
  9  ω    -18.00  18.00   0.50   30.49    --   10.60  57.00 -90.00   72
 10  ω     57.00  99.00   0.50   30.49    --   10.60  57.00 -90.00   84
 11  ω    -15.00  47.00   0.50   30.49    --   10.60  77.00   0.00  124
 12  ω   -100.00  13.00   0.50   30.49    --  -10.90 -82.00  60.00  226
 13  ω     25.00  66.00   0.50   30.49    --  -10.90  77.00-120.00   82
 14  ω    -15.00  11.00   0.50   30.49    --  -10.90 -82.00-180.00   52
 15  ω    -85.00 -47.00   0.50   30.49    --  -10.90 -82.00-180.00   76
 16  ω      0.00  46.00   0.50   30.49    --  -10.90  76.00 171.46   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II 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      -0.0546852000
_diffrn_orient_matrix_UB_12      0.0250550000
_diffrn_orient_matrix_UB_13      0.0114670000
_diffrn_orient_matrix_UB_21      0.0426366000
_diffrn_orient_matrix_UB_22      -0.0256888000
_diffrn_orient_matrix_UB_23      0.0153520000
_diffrn_orient_matrix_UB_31      0.0299333000
_diffrn_orient_matrix_UB_32      0.0824452000
_diffrn_orient_matrix_UB_33      0.0012951000
_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              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4220
_reflns_number_total             4786
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         4786
_refine_ls_number_restraints     209
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0648
_refine_ls_restrained_S_all      1.144
_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)+(0.0579P)²+6.6936P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1597
_refine_ls_wR_factor_ref         0.1631
_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. Restrained distances
 C25-C28 \\sim C25-C35A
 with sigma of 0.02
 C31-C29 \\sim C38A-C36A
 with sigma of 0.04
 C31-C30 \\sim C38A-C37A
 with sigma of 0.02
 C30-C28 \\sim C37A-C35A
 with sigma of 0.04
 C25-C29 \\sim C25-C36A
 with sigma of 0.04
 C30-C29 \\sim C37A-C36A
 with sigma of 0.02
 C28-C29 \\sim C35A-C36A
 with sigma of 0.02
3. Rigid bond restraints
 C38A, C37A, C36A, C35A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C31, C29, C28, C30
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C38A, C35A, C36A, C37A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C2) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C5)
\\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C7) \\sim Ueq,
Uanis(C27) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C13) \\sim Ueq,
Uanis(C14) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C25) \\sim Ueq,
Uanis(C24) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C38A) \\sim Ueq, Uanis(C37A)
\\sim Ueq, Uanis(C36A) \\sim Ueq, Uanis(C35A) \\sim Ueq: with sigma of 0.005
and sigma for terminal atoms of 0.005
Uanis(C29) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
5. Others
 Sof(C38A)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C37A)=Sof(H37A)=Sof(H37B)=
 Sof(C36A)=Sof(H36A)=Sof(H36B)=Sof(C35A)=Sof(H35A)=Sof(H35B)=1-FVAR(1)
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(C28)=
 Sof(H28A)=Sof(H28B)=Sof(C29)=Sof(H29A)=Sof(H29B)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C18(H18A,H18B), C20(H20A,H20B), C30(H30A,H30B), C28(H28A,
 H28B), C29(H29A,H29B), C37A(H37A,H37B), C36A(H36A,H36B), C35A(H35A,H35B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C10(H10), C5(H5), C6(H6), C8(H8), C7(H7), C27(H27), C23(H23),
 C17(H17), C13(H13), C14(H14), C16(H16), C26(H26), C24(H24)
6.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C31(H31A,H31B,H31C), C38A(H38A,H38B,H38C)
;
_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
S2 S 0.43047(8) 0.95814(10) 0.71339(2) 0.0267(2) Uani 1 1 d . . . . .
S1 S 0.88165(10) 1.11910(11) 0.63365(2) 0.0314(2) Uani 1 1 d . . . . .
O1 O 0.5944(3) 1.0893(3) 0.65626(6) 0.0342(6) Uani 1 1 d . . . . .
O4 O 0.3957(2) 0.8775(3) 0.74668(6) 0.0346(6) Uani 1 1 d . . . . .
O5 O 0.3536(2) 1.1099(3) 0.70329(7) 0.0343(6) Uani 1 1 d . . . . .
O2 O 1.0351(3) 1.1167(3) 0.63468(6) 0.0377(6) Uani 1 1 d . . . . .
O3 O 0.8101(3) 1.2675(3) 0.61956(7) 0.0389(6) Uani 1 1 d . . . . .
C3 C 0.9384(3) 1.0766(4) 0.70443(9) 0.0261(7) Uani 1 1 d . U . . .
H3 H 1.027562 1.092800 0.695106 0.031 Uiso 1 1 calc R U . . .
C9 C 0.8260(3) 0.9993(4) 0.76344(8) 0.0235(7) Uani 1 1 d . U . . .
C11 C 0.6186(3) 1.0003(4) 0.71647(8) 0.0239(7) Uani 1 1 d . U . . .
C4 C 0.9427(3) 1.0522(4) 0.74301(9) 0.0238(7) Uani 1 1 d . U . . .
C2 C 0.8310(3) 1.0807(4) 0.67915(8) 0.0258(7) Uani 1 1 d . U . . .
C10 C 0.6816(3) 0.9711(4) 0.74914(9) 0.0256(7) Uani 1 1 d . U . . .
H10 H 0.621574 0.924051 0.765742 0.031 Uiso 1 1 calc R U . . .
C1 C 0.6753(4) 1.0618(4) 0.68246(9) 0.0271(7) Uani 1 1 d . U . . .
C5 C 1.0756(3) 1.0730(4) 0.76134(9) 0.0297(7) Uani 1 1 d . U . . .
H5 H 1.153648 1.103983 0.748224 0.036 Uiso 1 1 calc R U . . .
C6 C 1.0938(4) 1.0491(5) 0.79799(10) 0.0336(8) Uani 1 1 d . U . . .
H6 H 1.182320 1.068158 0.809557 0.040 Uiso 1 1 calc R U . . .
C8 C 0.8481(4) 0.9705(4) 0.80048(9) 0.0282(7) Uani 1 1 d . U . . .
H8 H 0.772635 0.933086 0.813801 0.034 Uiso 1 1 calc R U . . .
C7 C 0.9798(4) 0.9962(4) 0.81787(9) 0.0299(7) Uani 1 1 d . U . . .
H7 H 0.991961 0.978199 0.842687 0.036 Uiso 1 1 calc R U . . .
C27 C 0.4936(4) 0.6609(5) 0.68070(11) 0.0370(8) Uani 1 1 d . U . . .
H27 H 0.555744 0.641431 0.700571 0.044 Uiso 1 1 calc R U . . .
C22 C 0.4131(3) 0.8090(4) 0.67811(9) 0.0291(7) Uani 1 1 d . U . . .
C12 C 0.8218(4) 0.9395(4) 0.60903(9) 0.0319(8) Uani 1 1 d . U . . .
C23 C 0.3197(4) 0.8394(5) 0.64868(10) 0.0405(9) Uani 1 1 d . U . . .
H23 H 0.266890 0.938998 0.647107 0.049 Uiso 1 1 calc R U . . .
C15 C 0.7417(4) 0.6550(5) 0.56855(10) 0.0384(9) Uani 1 1 d . U . . .
C17 C 0.8987(4) 0.7902(5) 0.61333(10) 0.0399(9) Uani 1 1 d . U . . .
H17 H 0.977089 0.785066 0.629589 0.048 Uiso 1 1 calc R U . . .
C13 C 0.7052(4) 0.9491(5) 0.58529(10) 0.0397(9) Uani 1 1 d . U . . .
H13 H 0.653229 1.049074 0.582779 0.048 Uiso 1 1 calc R U . . .
C14 C 0.6663(4) 0.8060(5) 0.56506(10) 0.0413(9) Uani 1 1 d . U . . .
H14 H 0.587972 0.811708 0.548813 0.050 Uiso 1 1 calc R U . . .
C19 C 0.8198(4) 0.4327(5) 0.52422(11) 0.0446(10) Uani 1 1 d . U . . .
H19A H 0.901236 0.406671 0.540317 0.054 Uiso 1 1 calc R U . . .
H19B H 0.848335 0.520954 0.507767 0.054 Uiso 1 1 calc R U . . .
C18 C 0.7013(5) 0.4996(5) 0.54642(11) 0.0446(10) Uani 1 1 d . U . . .
H18A H 0.671973 0.410913 0.562660 0.054 Uiso 1 1 calc R U . . .
H18B H 0.620315 0.527017 0.530292 0.054 Uiso 1 1 calc R U . . .
C16 C 0.8580(5) 0.6495(5) 0.59330(10) 0.0427(9) Uani 1 1 d . U . . .
H16 H 0.908975 0.549116 0.596360 0.051 Uiso 1 1 calc R U . . .
C20 C 0.7797(5) 0.2750(5) 0.50230(11) 0.0505(11) Uani 1 1 d . U . . .
H20A H 0.753056 0.185723 0.518719 0.061 Uiso 1 1 calc R U . . .
H20B H 0.697468 0.300150 0.486414 0.061 Uiso 1 1 calc R U . . .
C26 C 0.4789(5) 0.5433(6) 0.65294(13) 0.0550(11) Uani 1 1 d . U . . .
H26 H 0.532008 0.443902 0.654249 0.066 Uiso 1 1 calc R U . . .
C25 C 0.3861(6) 0.5713(6) 0.62315(13) 0.0621(13) Uani 1 1 d D U . . .
C24 C 0.3073(5) 0.7187(6) 0.62190(12) 0.0568(12) Uani 1 1 d . U . . .
H24 H 0.243747 0.737181 0.602279 0.068 Uiso 1 1 calc R U . . .
C21 C 0.8981(6) 0.2127(7) 0.47999(14) 0.0700(14) Uani 1 1 d . U . . .
H21A H 0.926620 0.301359 0.464087 0.105 Uiso 1 1 calc R U . . .
H21B H 0.865834 0.116709 0.465910 0.105 Uiso 1 1 calc R U . . .
H21C H 0.977575 0.180023 0.495671 0.105 Uiso 1 1 calc R U . . .
C31 C 0.3541(12) 0.1761(11) 0.5342(2) 0.046(3) Uani 0.513(10) 1 d D U P A 1
H31A H 0.338888 0.075359 0.519979 0.069 Uiso 0.513(10) 1 calc R U P A 1
H31B H 0.453168 0.206087 0.534603 0.069 Uiso 0.513(10) 1 calc R U P A 1
H31C H 0.298433 0.267113 0.523687 0.069 Uiso 0.513(10) 1 calc R U P A 1
C30 C 0.3091(11) 0.1438(10) 0.5731(2) 0.040(2) Uani 0.513(10) 1 d D U P A 1
H30A H 0.206214 0.134314 0.572718 0.048 Uiso 0.513(10) 1 calc R U P A 1
H30B H 0.348108 0.035612 0.581133 0.048 Uiso 0.513(10) 1 calc R U P A 1
C28 C 0.3324(12) 0.4594(11) 0.5901(2) 0.054(3) Uani 0.513(10) 1 d D U P A 1
H28A H 0.232414 0.481158 0.584368 0.065 Uiso 0.513(10) 1 calc R U P A 1
H28B H 0.385762 0.485991 0.568998 0.065 Uiso 0.513(10) 1 calc R U P A 1
C29 C 0.3542(14) 0.2760(12) 0.6006(2) 0.063(3) Uani 0.513(10) 1 d D U P A 1
H29A H 0.454574 0.259546 0.606762 0.075 Uiso 0.513(10) 1 calc R U P A 1
H29B H 0.303007 0.255243 0.622342 0.075 Uiso 0.513(10) 1 calc R U P A 1
C38A C 0.3633(13) 0.1304(18) 0.5475(4) 0.068(4) Uani 0.487(10) 1 d D U P A 2
H38A H 0.334203 0.066914 0.526259 0.102 Uiso 0.487(10) 1 calc R U P A 2
H38B H 0.404680 0.055183 0.565449 0.102 Uiso 0.487(10) 1 calc R U P A 2
H38C H 0.432225 0.214015 0.541267 0.102 Uiso 0.487(10) 1 calc R U P A 2
C37A C 0.2377(11) 0.2157(15) 0.5621(3) 0.058(3) Uani 0.487(10) 1 d D U P A 2
H37A H 0.168760 0.129659 0.567945 0.069 Uiso 0.487(10) 1 calc R U P A 2
H37B H 0.194301 0.286525 0.543205 0.069 Uiso 0.487(10) 1 calc R U P A 2
C36A C 0.2675(10) 0.3246(12) 0.5955(2) 0.046(2) Uani 0.487(10) 1 d D U P A 2
H36A H 0.269927 0.251524 0.616635 0.055 Uiso 0.487(10) 1 calc R U P A 2
H36B H 0.188688 0.402667 0.597720 0.055 Uiso 0.487(10) 1 calc R U P A 2
C35A C 0.4071(12) 0.4280(13) 0.5960(3) 0.051(3) Uani 0.487(10) 1 d D U P A 2
H35A H 0.487690 0.357822 0.603675 0.061 Uiso 0.487(10) 1 calc R U P A 2
H35B H 0.423469 0.473409 0.572166 0.061 Uiso 0.487(10) 1 calc R U P A 2


_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 O4 1.436(3) . ?
S2 O5 1.439(2) . ?
S2 C11 1.799(3) . ?
S2 C22 1.758(3) . ?
S1 O2 1.442(3) . ?
S1 O3 1.436(3) . ?
S1 C2 1.794(3) . ?
S1 C12 1.762(4) . ?
O1 C1 1.224(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.438(4) . ?
C3 C2 1.344(5) . ?
C9 C4 1.422(4) . ?
C9 C10 1.452(4) . ?
C9 C8 1.394(4) . ?
C11 C10 1.340(4) . ?
C11 C1 1.470(5) . ?
C4 C5 1.404(4) . ?
C2 C1 1.482(5) . ?
C10 H10 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.371(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.392(5) . ?
C8 H8 0.9300 . ?
C8 C7 1.383(5) . ?
C7 H7 0.9300 . ?
C27 H27 0.9300 . ?
C27 C22 1.394(5) . ?
C27 C26 1.385(6) . ?
C22 C23 1.387(5) . ?
C12 C17 1.388(5) . ?
C12 C13 1.375(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.375(6) . ?
C15 C14 1.389(6) . ?
C15 C18 1.513(5) . ?
C15 C16 1.393(5) . ?
C17 H17 0.9300 . ?
C17 C16 1.379(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.394(5) . ?
C14 H14 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C18 1.509(6) . ?
C19 C20 1.523(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C16 H16 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.498(7) . ?
C26 H26 0.9300 . ?
C26 C25 1.391(7) . ?
C25 C24 1.379(7) . ?
C25 C28 1.571(9) . ?
C25 C35A 1.530(9) . ?
C24 H24 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 C30 1.540(10) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C29 1.502(10) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.509(11) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C38A H38A 0.9600 . ?
C38A H38B 0.9600 . ?
C38A H38C 0.9600 . ?
C38A C37A 1.482(13) . ?
C37A H37A 0.9700 . ?
C37A H37B 0.9700 . ?
C37A C36A 1.519(11) . ?
C36A H36A 0.9700 . ?
C36A H36B 0.9700 . ?
C36A C35A 1.546(11) . ?
C35A H35A 0.9700 . ?
C35A H35B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 S2 O5 117.35(15) . . ?
O4 S2 C11 106.82(14) . . ?
O4 S2 C22 108.76(16) . . ?
O5 S2 C11 110.09(15) . . ?
O5 S2 C22 109.64(16) . . ?
C22 S2 C11 103.22(15) . . ?
O2 S1 C2 106.34(15) . . ?
O2 S1 C12 107.37(17) . . ?
O3 S1 O2 118.17(16) . . ?
O3 S1 C2 109.73(15) . . ?
O3 S1 C12 109.57(16) . . ?
C12 S1 C2 104.83(15) . . ?
C4 C3 H3 113.6 . . ?
C2 C3 H3 113.6 . . ?
C2 C3 C4 132.8(3) . . ?
C4 C9 C10 125.6(3) . . ?
C8 C9 C4 119.0(3) . . ?
C8 C9 C10 115.3(3) . . ?
C10 C11 S2 114.7(2) . . ?
C10 C11 C1 131.6(3) . . ?
C1 C11 S2 113.6(2) . . ?
C9 C4 C3 125.3(3) . . ?
C5 C4 C3 116.6(3) . . ?
C5 C4 C9 118.0(3) . . ?
C3 C2 S1 115.6(3) . . ?
C3 C2 C1 130.8(3) . . ?
C1 C2 S1 113.6(2) . . ?
C9 C10 H10 114.0 . . ?
C11 C10 C9 132.0(3) . . ?
C11 C10 H10 114.0 . . ?
O1 C1 C11 119.9(3) . . ?
O1 C1 C2 119.9(3) . . ?
C11 C1 C2 120.1(3) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 C4 121.9(3) . . ?
C6 C5 H5 119.0 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 119.9(3) . . ?
C7 C6 H6 120.0 . . ?
C9 C8 H8 119.3 . . ?
C7 C8 C9 121.5(3) . . ?
C7 C8 H8 119.3 . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.6(3) . . ?
C8 C7 H7 120.2 . . ?
C22 C27 H27 120.8 . . ?
C26 C27 H27 120.8 . . ?
C26 C27 C22 118.4(4) . . ?
C27 C22 S2 118.6(3) . . ?
C23 C22 S2 120.0(3) . . ?
C23 C22 C27 121.4(3) . . ?
C17 C12 S1 118.1(3) . . ?
C13 C12 S1 120.8(3) . . ?
C13 C12 C17 121.1(3) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 C22 118.3(4) . . ?
C24 C23 H23 120.8 . . ?
C14 C15 C18 122.0(3) . . ?
C14 C15 C16 118.0(3) . . ?
C16 C15 C18 120.0(4) . . ?
C12 C17 H17 120.3 . . ?
C16 C17 C12 119.4(3) . . ?
C16 C17 H17 120.3 . . ?
C12 C13 H13 120.7 . . ?
C12 C13 C14 118.6(4) . . ?
C14 C13 H13 120.7 . . ?
C15 C14 C13 121.7(3) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
H19A C19 H19B 107.7 . . ?
C18 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
C18 C19 C20 113.8(3) . . ?
C20 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C15 C18 H18A 108.8 . . ?
C15 C18 H18B 108.8 . . ?
C19 C18 C15 113.8(3) . . ?
C19 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.2(4) . . ?
C17 C16 H16 119.4 . . ?
C19 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 C19 112.9(4) . . ?
C21 C20 H20A 109.0 . . ?
C21 C20 H20B 109.0 . . ?
C27 C26 H26 119.4 . . ?
C27 C26 C25 121.2(4) . . ?
C25 C26 H26 119.4 . . ?
C26 C25 C28 133.9(5) . . ?
C26 C25 C35A 107.8(6) . . ?
C24 C25 C26 118.5(4) . . ?
C24 C25 C28 107.2(5) . . ?
C24 C25 C35A 133.4(7) . . ?
C23 C24 C25 122.2(4) . . ?
C23 C24 H24 118.9 . . ?
C25 C24 H24 118.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
C31 C30 H30A 108.3 . . ?
C31 C30 H30B 108.3 . . ?
H30A C30 H30B 107.4 . . ?
C29 C30 C31 115.8(7) . . ?
C29 C30 H30A 108.3 . . ?
C29 C30 H30B 108.3 . . ?
C25 C28 H28A 110.1 . . ?
C25 C28 H28B 110.2 . . ?
H28A C28 H28B 108.5 . . ?
C29 C28 C25 107.8(7) . . ?
C29 C28 H28A 110.1 . . ?
C29 C28 H28B 110.2 . . ?
C30 C29 C28 117.6(8) . . ?
C30 C29 H29A 107.9 . . ?
C30 C29 H29B 107.9 . . ?
C28 C29 H29A 107.9 . . ?
C28 C29 H29B 107.9 . . ?
H29A C29 H29B 107.2 . . ?
H38A C38A H38B 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C37A C38A H38A 109.5 . . ?
C37A C38A H38B 109.5 . . ?
C37A C38A H38C 109.5 . . ?
C38A C37A H37A 108.4 . . ?
C38A C37A H37B 108.4 . . ?
C38A C37A C36A 115.6(9) . . ?
H37A C37A H37B 107.4 . . ?
C36A C37A H37A 108.4 . . ?
C36A C37A H37B 108.4 . . ?
C37A C36A H36A 108.4 . . ?
C37A C36A H36B 108.4 . . ?
C37A C36A C35A 115.7(7) . . ?
H36A C36A H36B 107.4 . . ?
C35A C36A H36A 108.4 . . ?
C35A C36A H36B 108.4 . . ?
C25 C35A C36A 105.2(7) . . ?
C25 C35A H35A 110.7 . . ?
C25 C35A H35B 110.7 . . ?
C36A C35A H35A 110.7 . . ?
C36A C35A H35B 110.7 . . ?
H35A C35A H35B 108.8 . . ?

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 C11 C10 C9 -175.2(3) . . . . ?
S2 C11 C1 O1 4.4(4) . . . . ?
S2 C11 C1 C2 -172.0(2) . . . . ?
S2 C22 C23 C24 -179.0(3) . . . . ?
S1 C2 C1 O1 -7.2(4) . . . . ?
S1 C2 C1 C11 169.1(2) . . . . ?
S1 C12 C17 C16 -177.3(3) . . . . ?
S1 C12 C13 C14 176.7(3) . . . . ?
O4 S2 C11 C10 -8.3(3) . . . . ?
O4 S2 C11 C1 172.1(2) . . . . ?
O4 S2 C22 C27 -58.1(3) . . . . ?
O4 S2 C22 C23 121.4(3) . . . . ?
O5 S2 C11 C10 120.2(3) . . . . ?
O5 S2 C11 C1 -59.5(3) . . . . ?
O5 S2 C22 C27 172.4(3) . . . . ?
O5 S2 C22 C23 -8.1(3) . . . . ?
O2 S1 C2 C3 6.8(3) . . . . ?
O2 S1 C2 C1 -174.2(2) . . . . ?
O2 S1 C12 C17 37.2(3) . . . . ?
O2 S1 C12 C13 -140.5(3) . . . . ?
O3 S1 C2 C3 -122.0(3) . . . . ?
O3 S1 C2 C1 56.9(3) . . . . ?
O3 S1 C12 C17 166.7(3) . . . . ?
O3 S1 C12 C13 -11.0(4) . . . . ?
C3 C4 C5 C6 -178.4(3) . . . . ?
C3 C2 C1 O1 171.5(3) . . . . ?
C3 C2 C1 C11 -12.1(5) . . . . ?
C9 C4 C5 C6 -2.1(5) . . . . ?
C9 C8 C7 C6 -1.2(5) . . . . ?
C11 S2 C22 C27 55.1(3) . . . . ?
C11 S2 C22 C23 -125.4(3) . . . . ?
C4 C3 C2 S1 179.1(3) . . . . ?
C4 C3 C2 C1 0.4(6) . . . . ?
C4 C9 C10 C11 -7.2(6) . . . . ?
C4 C9 C8 C7 1.6(5) . . . . ?
C4 C5 C6 C7 2.6(5) . . . . ?
C2 S1 C12 C17 -75.6(3) . . . . ?
C2 S1 C12 C13 106.7(3) . . . . ?
C2 C3 C4 C9 10.2(6) . . . . ?
C2 C3 C4 C5 -173.8(3) . . . . ?
C10 C9 C4 C3 -3.9(5) . . . . ?
C10 C9 C4 C5 -179.9(3) . . . . ?
C10 C9 C8 C7 -178.5(3) . . . . ?
C10 C11 C1 O1 -175.2(3) . . . . ?
C10 C11 C1 C2 8.4(5) . . . . ?
C1 C11 C10 C9 4.4(6) . . . . ?
C5 C6 C7 C8 -0.9(5) . . . . ?
C8 C9 C4 C3 175.9(3) . . . . ?
C8 C9 C4 C5 0.0(4) . . . . ?
C8 C9 C10 C11 172.9(3) . . . . ?
C27 C22 C23 C24 0.4(6) . . . . ?
C27 C26 C25 C24 -0.6(7) . . . . ?
C27 C26 C25 C28 -172.0(7) . . . . ?
C27 C26 C25 C35A 174.0(5) . . . . ?
C22 S2 C11 C10 -122.9(3) . . . . ?
C22 S2 C11 C1 57.5(3) . . . . ?
C22 C27 C26 C25 -0.1(6) . . . . ?
C22 C23 C24 C25 -1.2(7) . . . . ?
C12 S1 C2 C3 120.4(3) . . . . ?
C12 S1 C2 C1 -60.7(3) . . . . ?
C12 C17 C16 C15 0.6(6) . . . . ?
C12 C13 C14 C15 0.5(6) . . . . ?
C17 C12 C13 C14 -0.9(6) . . . . ?
C13 C12 C17 C16 0.4(6) . . . . ?
C14 C15 C18 C19 122.9(4) . . . . ?
C14 C15 C16 C17 -1.1(6) . . . . ?
C18 C15 C14 C13 -179.4(4) . . . . ?
C18 C15 C16 C17 178.8(4) . . . . ?
C18 C19 C20 C21 179.0(4) . . . . ?
C16 C15 C14 C13 0.5(6) . . . . ?
C16 C15 C18 C19 -57.0(5) . . . . ?
C20 C19 C18 C15 179.3(3) . . . . ?
C26 C27 C22 S2 179.6(3) . . . . ?
C26 C27 C22 C23 0.2(6) . . . . ?
C26 C25 C24 C23 1.2(7) . . . . ?
C26 C25 C28 C29 21.4(14) . . . . ?
C26 C25 C35A C36A 112.2(9) . . . . ?
C25 C28 C29 C30 179.5(8) . . . . ?
C24 C25 C28 C29 -150.8(8) . . . . ?
C24 C25 C35A C36A -74.3(11) . . . . ?
C31 C30 C29 C28 45.5(15) . . . . ?
C28 C25 C24 C23 174.8(6) . . . . ?
C38A C37A C36A C35A 38.7(16) . . . . ?
C37A C36A C35A C25 159.0(9) . . . . ?
C35A C25 C24 C23 -171.7(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 1.723
_oxdiff_exptl_absorpt_empirical_full_min 0.621
####################################################################### 
# 
# 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_k11111-myc-i(chvn3540)_auto
_database_code_depnum_ccdc_archive 'CCDC 2244554'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2023-02-25 deposited with the CCDC.	2025-08-11 downloaded from the CCDC.
;
_audit_creation_date             2022-11-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H12 O3 S'
_chemical_formula_sum            'C17 H12 O3 S'
_chemical_formula_weight         296.33
_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'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.5989(3)
_cell_length_b                   7.2926(2)
_cell_length_c                   13.6091(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.811(2)
_cell_angle_gamma                90
_cell_volume                     1344.88(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18950
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      26.9840
_cell_measurement_theta_min      2.0480
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.886
_exptl_absorpt_coefficient_mu    0.248
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26545
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.034
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_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    -15.00 100.00   0.50    7.51    --   10.60  77.00 -90.00  230
  2  ω    -79.00  36.00   0.50    7.51    --   10.60 -77.00-150.00  230
  3  ω    -17.00 100.00   0.50    7.51    --   10.60  82.00   0.00  234
  4  ω    -79.00 100.00   0.50    7.51    --   10.60  19.00 -90.00  358
  5  ω    -17.00 100.00   0.50    7.51    --   10.60  82.00  30.00  234
  6  ω    -79.00  36.00   0.50    7.51    --   10.60 -77.00-180.00  230
  7  ω    -17.00 100.00   0.50    7.51    --   10.60  82.00 120.00  234
  8  ω   -100.00  17.00   0.50    7.51    --  -10.90 -82.00-180.00  234
  9  ω   -100.00  20.00   0.50    7.51    --  -10.90 -57.00   0.00  240
 10  ω   -100.00  17.00   0.50    7.51    --  -10.90 -82.00  90.00  234
 11  ω    -42.00  20.00   0.50    7.51    --  -10.90 -57.00-120.00  124
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II 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      0.0419940000
_diffrn_orient_matrix_UB_12      0.0031660000
_diffrn_orient_matrix_UB_13      0.0345898000
_diffrn_orient_matrix_UB_21      0.0311990000
_diffrn_orient_matrix_UB_22      -0.0053008000
_diffrn_orient_matrix_UB_23      -0.0390904000
_diffrn_orient_matrix_UB_31      0.0003653000
_diffrn_orient_matrix_UB_32      0.0971307000
_diffrn_orient_matrix_UB_33      -0.0032780000
_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              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2176
_reflns_number_total             2371
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2371
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0364
_refine_ls_restrained_S_all      1.043
_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)+(0.0551P)²+0.7917P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.0997
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C13(H13), C9(H9), C3(H3), C17(H17), C4(H4), C14(H14), C6(H6),
 C16(H16), C15(H15), C7(H7), C8(H8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.64709(3) 0.57177(6) 0.81699(3) 0.02842(16) Uani 1 1 d . . . . .
O1 O 0.74715(9) 0.59383(19) 0.79255(9) 0.0368(3) Uani 1 1 d . . . . .
O2 O 0.61597(11) 0.39057(17) 0.84255(9) 0.0373(3) Uani 1 1 d . . . . .
O3 O 0.43474(10) 0.6220(2) 0.80827(10) 0.0396(3) Uani 1 1 d . . . . .
C11 C 0.61655(13) 0.7085(2) 0.63607(12) 0.0269(4) Uani 1 1 d . . . . .
H11 H 0.686099 0.717034 0.649381 0.032 Uiso 1 1 calc R U . . .
C10 C 0.58106(13) 0.7616(2) 0.53668(12) 0.0282(4) Uani 1 1 d . . . . .
C5 C 0.48256(14) 0.7435(2) 0.49471(13) 0.0305(4) Uani 1 1 d . . . . .
C2 C 0.46257(13) 0.6356(2) 0.72512(13) 0.0299(4) Uani 1 1 d . . . . .
C1 C 0.56913(13) 0.6493(2) 0.71276(12) 0.0268(4) Uani 1 1 d . . . . .
C12 C 0.62972(12) 0.7228(2) 0.91532(12) 0.0274(4) Uani 1 1 d . . . . .
C13 C 0.64011(13) 0.9104(2) 0.90160(13) 0.0312(4) Uani 1 1 d . . . . .
H13 H 0.652286 0.958446 0.838867 0.037 Uiso 1 1 calc R U . . .
C9 C 0.65307(15) 0.8275(2) 0.47829(13) 0.0339(4) Uani 1 1 d . . . . .
H9 H 0.718906 0.841078 0.506671 0.041 Uiso 1 1 calc R U . . .
C3 C 0.39047(14) 0.6354(3) 0.63949(15) 0.0348(4) Uani 1 1 d . . . . .
H3 H 0.326099 0.597275 0.652764 0.042 Uiso 1 1 calc R U . . .
C17 C 0.61259(14) 0.6495(3) 1.00615(13) 0.0317(4) Uani 1 1 d . . . . .
H17 H 0.603642 0.521280 1.013772 0.038 Uiso 1 1 calc R U . . .
C4 C 0.39993(14) 0.6800(3) 0.54514(14) 0.0351(4) Uani 1 1 d . . . . .
H4 H 0.340690 0.667200 0.503469 0.042 Uiso 1 1 calc R U . . .
C14 C 0.63233(14) 1.0256(3) 0.98119(14) 0.0344(4) Uani 1 1 d . . . . .
H14 H 0.636764 1.154585 0.972751 0.041 Uiso 1 1 calc R U . . .
C6 C 0.46300(16) 0.7910(3) 0.39459(13) 0.0375(5) Uani 1 1 d . . . . .
H6 H 0.397649 0.778168 0.364789 0.045 Uiso 1 1 calc R U . . .
C16 C 0.60876(14) 0.7670(3) 1.08570(13) 0.0368(4) Uani 1 1 d . . . . .
H16 H 0.599672 0.718867 1.149162 0.044 Uiso 1 1 calc R U . . .
C15 C 0.61811(14) 0.9542(3) 1.07309(14) 0.0355(4) Uani 1 1 d . . . . .
H15 H 0.614748 1.034089 1.127829 0.043 Uiso 1 1 calc R U . . .
C7 C 0.53452(17) 0.8546(3) 0.33905(14) 0.0425(5) Uani 1 1 d . . . . .
H7 H 0.518318 0.885921 0.271889 0.051 Uiso 1 1 calc R U . . .
C8 C 0.63109(17) 0.8738(3) 0.38007(14) 0.0407(5) Uani 1 1 d . . . . .
H8 H 0.681150 0.917909 0.341484 0.049 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 O1 1.4366(14) . ?
S1 O2 1.4390(14) . ?
S1 C1 1.7900(17) . ?
S1 C12 1.7642(18) . ?
O3 C2 1.227(2) . ?
C11 H11 0.9500 . ?
C11 C10 1.450(2) . ?
C11 C1 1.343(2) . ?
C10 C5 1.418(3) . ?
C10 C9 1.397(3) . ?
C5 C4 1.442(3) . ?
C5 C6 1.409(2) . ?
C2 C1 1.476(2) . ?
C2 C3 1.459(3) . ?
C12 C13 1.390(3) . ?
C12 C17 1.384(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.387(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.341(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.385(3) . ?
C4 H4 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.383(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.362(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.383(3) . ?
C15 H15 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.390(3) . ?
C8 H8 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 O2 117.53(8) . . ?
O1 S1 C1 106.90(8) . . ?
O1 S1 C12 107.18(8) . . ?
O2 S1 C1 108.37(8) . . ?
O2 S1 C12 109.21(8) . . ?
C12 S1 C1 107.20(8) . . ?
C10 C11 H11 114.1 . . ?
C1 C11 H11 114.1 . . ?
C1 C11 C10 131.81(17) . . ?
C5 C10 C11 125.47(17) . . ?
C9 C10 C11 115.35(16) . . ?
C9 C10 C5 119.11(16) . . ?
C10 C5 C4 125.88(16) . . ?
C6 C5 C10 117.52(18) . . ?
C6 C5 C4 116.60(17) . . ?
O3 C2 C1 119.49(16) . . ?
O3 C2 C3 119.87(17) . . ?
C3 C2 C1 120.63(16) . . ?
C11 C1 S1 115.22(13) . . ?
C11 C1 C2 130.56(16) . . ?
C2 C1 S1 114.21(12) . . ?
C13 C12 S1 119.41(14) . . ?
C17 C12 S1 118.67(14) . . ?
C17 C12 C13 121.78(17) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 C12 118.54(17) . . ?
C14 C13 H13 120.7 . . ?
C10 C9 H9 119.1 . . ?
C8 C9 C10 121.83(19) . . ?
C8 C9 H9 119.1 . . ?
C2 C3 H3 114.6 . . ?
C4 C3 C2 130.73(18) . . ?
C4 C3 H3 114.6 . . ?
C12 C17 H17 120.7 . . ?
C12 C17 C16 118.65(17) . . ?
C16 C17 H17 120.7 . . ?
C5 C4 H4 113.8 . . ?
C3 C4 C5 132.45(17) . . ?
C3 C4 H4 113.8 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.36(18) . . ?
C15 C14 H14 119.8 . . ?
C5 C6 H6 118.8 . . ?
C7 C6 C5 122.30(19) . . ?
C7 C6 H6 118.8 . . ?
C17 C16 H16 119.9 . . ?
C15 C16 C17 120.25(17) . . ?
C15 C16 H16 119.9 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.35(18) . . ?
C16 C15 H15 119.8 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.39(18) . . ?
C8 C7 H7 119.8 . . ?
C9 C8 C7 118.8(2) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?

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 C12 C13 C14 -176.00(13) . . . . ?
S1 C12 C17 C16 173.65(14) . . . . ?
O1 S1 C1 C11 0.44(16) . . . . ?
O1 S1 C1 C2 179.80(12) . . . . ?
O1 S1 C12 C13 61.64(16) . . . . ?
O1 S1 C12 C17 -114.07(15) . . . . ?
O2 S1 C1 C11 -127.14(14) . . . . ?
O2 S1 C1 C2 52.21(14) . . . . ?
O2 S1 C12 C13 -170.03(14) . . . . ?
O2 S1 C12 C17 14.25(17) . . . . ?
O3 C2 C1 S1 19.1(2) . . . . ?
O3 C2 C1 C11 -161.71(19) . . . . ?
O3 C2 C3 C4 166.7(2) . . . . ?
C11 C10 C5 C4 4.0(3) . . . . ?
C11 C10 C5 C6 -175.74(16) . . . . ?
C11 C10 C9 C8 176.32(17) . . . . ?
C10 C11 C1 S1 172.25(15) . . . . ?
C10 C11 C1 C2 -7.0(3) . . . . ?
C10 C5 C4 C3 5.0(3) . . . . ?
C10 C5 C6 C7 -0.9(3) . . . . ?
C10 C9 C8 C7 0.3(3) . . . . ?
C5 C10 C9 C8 -0.8(3) . . . . ?
C5 C6 C7 C8 0.4(3) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
C1 S1 C12 C13 -52.83(16) . . . . ?
C1 S1 C12 C17 131.46(14) . . . . ?
C1 C11 C10 C5 -7.0(3) . . . . ?
C1 C11 C10 C9 176.17(18) . . . . ?
C1 C2 C3 C4 -14.3(3) . . . . ?
C12 S1 C1 C11 115.09(14) . . . . ?
C12 S1 C1 C2 -65.55(14) . . . . ?
C12 C13 C14 C15 2.3(3) . . . . ?
C12 C17 C16 C15 2.5(3) . . . . ?
C13 C12 C17 C16 -2.0(3) . . . . ?
C13 C14 C15 C16 -1.8(3) . . . . ?
C9 C10 C5 C4 -179.22(17) . . . . ?
C9 C10 C5 C6 1.0(2) . . . . ?
C3 C2 C1 S1 -160.02(14) . . . . ?
C3 C2 C1 C11 19.2(3) . . . . ?
C17 C12 C13 C14 -0.4(3) . . . . ?
C17 C16 C15 C14 -0.6(3) . . . . ?
C4 C5 C6 C7 179.33(17) . . . . ?
C6 C5 C4 C3 -175.2(2) . . . . ?
C6 C7 C8 C9 -0.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.663
_oxdiff_exptl_absorpt_empirical_full_min 0.609
####################################################################### 
# 
# 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_chv2629_auto
_database_code_depnum_ccdc_archive 'CCDC 2244553'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2023-02-25 deposited with the CCDC.	2025-08-11 downloaded from the CCDC.
;
_audit_creation_date             2022-11-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H22 O5 S2'
_chemical_formula_sum            'C23 H22 O5 S2'
_chemical_formula_weight         442.52
_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 0.0033 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'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.1705(3)
_cell_length_b                   12.7063(3)
_cell_length_c                   14.9419(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.284(2)
_cell_angle_gamma                90
_cell_volume                     2072.23(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27204
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.0250
_cell_measurement_theta_min      2.0730
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.893
_exptl_absorpt_coefficient_mu    0.290
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            40297
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.078
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_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    -27.00 100.00   0.50    4.43    --   10.60  38.00 146.00  254
  2  ω    -57.00   9.00   0.50    4.43    --   10.60 -38.00  -7.00  132
  3  ω    -61.00 -36.00   0.50    4.43    --  -10.90 -38.00  -7.00   50
  4  ω     -5.00  25.00   0.50    4.43    --  -10.90  38.00 146.00   60
  5  ω     37.00  63.00   0.50    4.43    --   10.60  82.00-120.00   52
  6  ω    -12.00  27.00   0.50    4.43    --   10.60  82.00  90.00   78
  7  ω     19.00  51.00   0.50    4.43    --   10.60  77.00-180.00   64
  8  ω     62.00  90.00   0.50    4.43    --   10.60  77.00-180.00   56
  9  ω    -17.00  92.00   0.50    4.43    --   10.60  82.00  60.00  218
 10  ω     -4.00  22.00   0.50    4.43    --   10.60  82.00-120.00   52
 11  ω    -16.00  68.00   0.50    4.43    --   10.60  82.00 -60.00  168
 12  ω     73.00 100.00   0.50    4.43    --   10.60  82.00 -60.00   54
 13  ω    -17.00 100.00   0.50    4.43    --   10.60  82.00 150.00  234
 14  ω    -12.00  97.00   0.50    4.43    --   10.60  82.00-150.00  218
 15  ω     -3.00  23.00   0.50    4.43    --   10.60  57.00  60.00   52
 16  ω     42.00  68.00   0.50    4.43    --   10.60  57.00  60.00   52
 17  ω    -27.00  98.00   0.50    4.43    --   10.60  37.00 -30.00  250
 18  ω     -7.00  40.00   0.50    4.43    --   10.60  57.00  90.00   94
 19  ω     56.00  99.00   0.50    4.43    --   10.60  57.00  90.00   86
 20  ω     -4.00  21.00   0.50    4.43    --   10.60  77.00 -30.00   50
 21  ω     22.00  99.00   0.50    4.43    --   10.60  77.00 -30.00  154
 22  ω      9.00  35.00   0.50    4.43    --   10.60  77.00 120.00   52
 23  ω    -41.00  17.00   0.50    4.43    --  -10.90 -82.00-120.00  116
 24  ω    -66.00 -40.00   0.50    4.43    --  -10.90 -77.00 -60.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II 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      -0.0638734000
_diffrn_orient_matrix_UB_12      0.0101699000
_diffrn_orient_matrix_UB_13      -0.0080182000
_diffrn_orient_matrix_UB_21      -0.0119747000
_diffrn_orient_matrix_UB_22      -0.0494336000
_diffrn_orient_matrix_UB_23      -0.0221101000
_diffrn_orient_matrix_UB_31      -0.0024290000
_diffrn_orient_matrix_UB_32      -0.0238307000
_diffrn_orient_matrix_UB_33      0.0424892000
_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              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3301
_reflns_number_total             3652
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3652
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0370
_refine_ls_restrained_S_all      1.073
_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)+(0.0653P)²+0.5982P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1047
_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 O(H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1A), C2(H2), C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C3(H3A,H3B)
2.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C23(H23), C14(H14), C22(H22), C17(H17), C8(H8), C15(H15), C19(H19),
 C11(H11), C21(H21), C20(H20), C16(H16), C10(H10), C9(H9)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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
S2 S 0.23373(4) 0.72715(3) 0.57538(3) 0.01978(14) Uani 1 1 d . . . . .
S1 S 0.66592(4) 0.69133(3) 0.72847(3) 0.02304(14) Uani 1 1 d . . . . .
O4 O 0.26937(11) 0.74860(9) 0.67213(8) 0.0252(3) Uani 1 1 d . . . . .
O5 O 0.12939(11) 0.78221(9) 0.52285(9) 0.0269(3) Uani 1 1 d . . . . .
O1 O 0.55440(11) 0.68839(10) 0.51057(8) 0.0293(3) Uani 1 1 d . . . . .
H1 H 0.625521 0.671334 0.537723 0.044 Uiso 1 1 calc R U . . .
O2 O 0.70972(11) 0.75088(10) 0.81068(8) 0.0295(3) Uani 1 1 d . . . . .
O3 O 0.75062(11) 0.66636(10) 0.67089(9) 0.0318(3) Uani 1 1 d . . . . .
C1 C 0.47889(15) 0.69945(13) 0.57553(11) 0.0202(4) Uani 1 1 d . . . . .
H1A H 0.459079 0.627682 0.595713 0.024 Uiso 1 1 calc R U . . .
C12 C 0.20636(14) 0.59021(13) 0.56122(11) 0.0207(4) Uani 1 1 d . . . . .
C6 C 0.36933(16) 0.86482(13) 0.49184(11) 0.0238(4) Uani 1 1 d . . . . .
H6A H 0.439466 0.870499 0.461264 0.029 Uiso 1 1 calc R U . . .
H6B H 0.294364 0.881282 0.445347 0.029 Uiso 1 1 calc R U . . .
C13 C 0.15143(15) 0.55199(14) 0.47507(12) 0.0241(4) Uani 1 1 d . . . . .
H13 H 0.132477 0.598035 0.423907 0.029 Uiso 1 1 calc R U . . .
C23 C 0.54794(16) 0.57172(14) 0.83381(12) 0.0265(4) Uani 1 1 d . . . . .
H23 H 0.545967 0.633530 0.869244 0.032 Uiso 1 1 calc R U . . .
C18 C 0.60155(14) 0.57288(13) 0.75799(11) 0.0219(4) Uani 1 1 d . . . . .
C5 C 0.38430(16) 0.94852(13) 0.56496(11) 0.0233(4) Uani 1 1 d . . . . .
C14 C 0.12491(16) 0.44598(14) 0.46518(13) 0.0292(4) Uani 1 1 d . . . . .
H14 H 0.087171 0.418718 0.406783 0.035 Uiso 1 1 calc R U . . .
C2 C 0.54079(15) 0.76280(13) 0.66062(11) 0.0200(4) Uani 1 1 d . . . . .
H2 H 0.478610 0.774433 0.698882 0.024 Uiso 1 1 calc R U . . .
C7 C 0.36058(15) 0.74962(13) 0.52130(11) 0.0199(4) Uani 1 1 d . . . . .
H7 H 0.340240 0.708974 0.462712 0.024 Uiso 1 1 calc R U . . .
C22 C 0.49736(17) 0.47834(15) 0.85667(13) 0.0313(4) Uani 1 1 d . . . . .
H22 H 0.460655 0.475900 0.908440 0.038 Uiso 1 1 calc R U . . .
C4 C 0.49080(16) 0.95378(13) 0.63365(11) 0.0239(4) Uani 1 1 d . . . . .
C3 C 0.58944(16) 0.87140(14) 0.63917(11) 0.0247(4) Uani 1 1 d . . . . .
H3A H 0.661114 0.890708 0.687708 0.030 Uiso 1 1 calc R U . . .
H3B H 0.616276 0.868225 0.580209 0.030 Uiso 1 1 calc R U . . .
C17 C 0.23645(16) 0.52400(14) 0.63648(12) 0.0268(4) Uani 1 1 d . . . . .
H17 H 0.275320 0.550899 0.694749 0.032 Uiso 1 1 calc R U . . .
C8 C 0.50422(19) 1.03451(14) 0.69811(12) 0.0312(4) Uani 1 1 d . . . . .
H8 H 0.576548 1.038169 0.744848 0.037 Uiso 1 1 calc R U . . .
C15 C 0.15294(17) 0.37931(15) 0.53973(14) 0.0319(4) Uani 1 1 d . . . . .
H15 H 0.133731 0.306570 0.532232 0.038 Uiso 1 1 calc R U . . .
C19 C 0.60433(16) 0.48317(14) 0.70517(13) 0.0281(4) Uani 1 1 d . . . . .
H19 H 0.641546 0.485182 0.653636 0.034 Uiso 1 1 calc R U . . .
C11 C 0.29454(18) 1.02484(14) 0.56234(13) 0.0312(4) Uani 1 1 d . . . . .
H11 H 0.222266 1.022363 0.515474 0.037 Uiso 1 1 calc R U . . .
C21 C 0.50007(17) 0.38908(15) 0.80465(13) 0.0322(4) Uani 1 1 d . . . . .
H21 H 0.465680 0.325500 0.821273 0.039 Uiso 1 1 calc R U . . .
C20 C 0.55239(17) 0.39092(15) 0.72834(14) 0.0326(4) Uani 1 1 d . . . . .
H20 H 0.552562 0.329357 0.692288 0.039 Uiso 1 1 calc R U . . .
C16 C 0.20857(18) 0.41727(15) 0.62499(14) 0.0342(4) Uani 1 1 d . . . . .
H16 H 0.227831 0.370716 0.675779 0.041 Uiso 1 1 calc R U . . .
C10 C 0.3089(2) 1.10478(15) 0.62729(14) 0.0382(5) Uani 1 1 d . . . . .
H10 H 0.246523 1.156142 0.624928 0.046 Uiso 1 1 calc R U . . .
C9 C 0.4136(2) 1.10936(15) 0.69491(14) 0.0380(5) Uani 1 1 d . . . . .
H9 H 0.423617 1.163878 0.739396 0.046 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 O4 1.4415(12) . ?
S2 O5 1.4404(13) . ?
S2 C12 1.7716(17) . ?
S2 C7 1.7970(16) . ?
S1 O2 1.4371(13) . ?
S1 O3 1.4430(13) . ?
S1 C18 1.7641(17) . ?
S1 C2 1.7897(17) . ?
O1 H1 0.8400 . ?
O1 C1 1.4218(19) . ?
C1 H1A 1.0000 . ?
C1 C2 1.539(2) . ?
C1 C7 1.534(2) . ?
C12 C13 1.390(2) . ?
C12 C17 1.387(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.508(2) . ?
C6 C7 1.538(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(3) . ?
C23 H23 0.9500 . ?
C23 C18 1.390(2) . ?
C23 C22 1.388(3) . ?
C18 C19 1.391(2) . ?
C5 C4 1.398(2) . ?
C5 C11 1.389(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(3) . ?
C2 H2 1.0000 . ?
C2 C3 1.542(2) . ?
C7 H7 1.0000 . ?
C22 H22 0.9500 . ?
C22 C21 1.379(3) . ?
C4 C3 1.509(3) . ?
C4 C8 1.393(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C17 H17 0.9500 . ?
C17 C16 1.394(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.390(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.388(3) . ?
C20 H20 0.9500 . ?
C16 H16 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.374(3) . ?
C9 H9 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
O4 S2 C12 108.02(7) . . ?
O4 S2 C7 110.18(7) . . ?
O5 S2 O4 118.25(7) . . ?
O5 S2 C12 108.23(8) . . ?
O5 S2 C7 107.57(7) . . ?
C12 S2 C7 103.59(7) . . ?
O2 S1 O3 118.57(8) . . ?
O2 S1 C18 108.56(8) . . ?
O2 S1 C2 107.45(8) . . ?
O3 S1 C18 108.38(8) . . ?
O3 S1 C2 107.82(8) . . ?
C18 S1 C2 105.29(8) . . ?
C1 O1 H1 109.5 . . ?
O1 C1 H1A 108.5 . . ?
O1 C1 C2 112.84(13) . . ?
O1 C1 C7 104.48(13) . . ?
C2 C1 H1A 108.5 . . ?
C7 C1 H1A 108.5 . . ?
C7 C1 C2 113.84(13) . . ?
C13 C12 S2 118.98(13) . . ?
C17 C12 S2 119.53(13) . . ?
C17 C12 C13 121.46(16) . . ?
H6A C6 H6B 107.2 . . ?
C5 C6 H6A 107.8 . . ?
C5 C6 H6B 107.8 . . ?
C5 C6 C7 117.90(13) . . ?
C7 C6 H6A 107.8 . . ?
C7 C6 H6B 107.8 . . ?
C12 C13 H13 120.6 . . ?
C14 C13 C12 118.83(16) . . ?
C14 C13 H13 120.6 . . ?
C18 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C22 C23 C18 118.57(17) . . ?
C23 C18 S1 118.83(13) . . ?
C23 C18 C19 121.31(16) . . ?
C19 C18 S1 119.86(13) . . ?
C4 C5 C6 120.76(15) . . ?
C11 C5 C6 120.23(16) . . ?
C11 C5 C4 118.93(16) . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.37(17) . . ?
C15 C14 H14 119.8 . . ?
S1 C2 H2 107.8 . . ?
C1 C2 S1 111.23(11) . . ?
C1 C2 H2 107.8 . . ?
C1 C2 C3 114.37(13) . . ?
C3 C2 S1 107.73(11) . . ?
C3 C2 H2 107.8 . . ?
S2 C7 H7 104.9 . . ?
C1 C7 S2 111.69(11) . . ?
C1 C7 C6 116.53(14) . . ?
C1 C7 H7 104.9 . . ?
C6 C7 S2 112.59(12) . . ?
C6 C7 H7 104.9 . . ?
C23 C22 H22 119.8 . . ?
C21 C22 C23 120.38(17) . . ?
C21 C22 H22 119.8 . . ?
C5 C4 C3 120.29(15) . . ?
C8 C4 C5 119.50(17) . . ?
C8 C4 C3 120.19(16) . . ?
C2 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
C4 C3 C2 110.28(13) . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
C12 C17 H17 120.6 . . ?
C12 C17 C16 118.74(17) . . ?
C16 C17 H17 120.6 . . ?
C4 C8 H8 119.6 . . ?
C9 C8 C4 120.81(18) . . ?
C9 C8 H8 119.6 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.69(17) . . ?
C16 C15 H15 119.7 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.41(17) . . ?
C20 C19 H19 120.3 . . ?
C5 C11 H11 119.5 . . ?
C5 C11 C10 120.97(19) . . ?
C10 C11 H11 119.5 . . ?
C22 C21 H21 119.6 . . ?
C22 C21 C20 120.85(17) . . ?
C20 C21 H21 119.6 . . ?
C19 C20 C21 119.47(17) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 C17 119.91(17) . . ?
C15 C16 H16 120.0 . . ?
C11 C10 H10 120.1 . . ?
C9 C10 C11 119.88(19) . . ?
C9 C10 H10 120.1 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 119.90(18) . . ?
C10 C9 H9 120.0 . . ?

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 C12 C13 C14 -176.95(13) . . . . ?
S2 C12 C17 C16 176.78(14) . . . . ?
S1 C18 C19 C20 -179.31(14) . . . . ?
S1 C2 C3 C4 -147.13(12) . . . . ?
O4 S2 C12 C13 169.51(12) . . . . ?
O4 S2 C12 C17 -8.48(16) . . . . ?
O4 S2 C7 C1 46.38(13) . . . . ?
O4 S2 C7 C6 -86.94(13) . . . . ?
O5 S2 C12 C13 40.37(15) . . . . ?
O5 S2 C12 C17 -137.62(13) . . . . ?
O5 S2 C7 C1 176.58(11) . . . . ?
O5 S2 C7 C6 43.26(14) . . . . ?
O1 C1 C2 S1 -68.89(16) . . . . ?
O1 C1 C2 C3 53.43(19) . . . . ?
O1 C1 C7 S2 158.63(11) . . . . ?
O1 C1 C7 C6 -70.02(17) . . . . ?
O2 S1 C18 C23 30.25(16) . . . . ?
O2 S1 C18 C19 -150.24(14) . . . . ?
O2 S1 C2 C1 -174.03(11) . . . . ?
O2 S1 C2 C3 59.89(13) . . . . ?
O3 S1 C18 C23 160.28(13) . . . . ?
O3 S1 C18 C19 -20.21(16) . . . . ?
O3 S1 C2 C1 57.10(13) . . . . ?
O3 S1 C2 C3 -68.99(13) . . . . ?
C1 C2 C3 C4 88.66(17) . . . . ?
C12 S2 C7 C1 -68.95(13) . . . . ?
C12 S2 C7 C6 157.73(12) . . . . ?
C12 C13 C14 C15 -0.2(3) . . . . ?
C12 C17 C16 C15 0.5(3) . . . . ?
C6 C5 C4 C3 -3.8(2) . . . . ?
C6 C5 C4 C8 177.40(15) . . . . ?
C6 C5 C11 C10 -177.65(16) . . . . ?
C13 C12 C17 C16 -1.2(3) . . . . ?
C13 C14 C15 C16 -0.5(3) . . . . ?
C23 C18 C19 C20 0.2(3) . . . . ?
C23 C22 C21 C20 -0.5(3) . . . . ?
C18 S1 C2 C1 -58.45(13) . . . . ?
C18 S1 C2 C3 175.47(11) . . . . ?
C18 C23 C22 C21 -0.3(3) . . . . ?
C18 C19 C20 C21 -1.0(3) . . . . ?
C5 C6 C7 S2 59.27(18) . . . . ?
C5 C6 C7 C1 -71.65(19) . . . . ?
C5 C4 C3 C2 -64.59(19) . . . . ?
C5 C4 C8 C9 0.0(2) . . . . ?
C5 C11 C10 C9 0.5(3) . . . . ?
C14 C15 C16 C17 0.3(3) . . . . ?
C2 S1 C18 C23 -84.56(15) . . . . ?
C2 S1 C18 C19 94.95(15) . . . . ?
C2 C1 C7 S2 -77.83(15) . . . . ?
C2 C1 C7 C6 53.51(19) . . . . ?
C7 S2 C12 C13 -73.62(14) . . . . ?
C7 S2 C12 C17 108.39(14) . . . . ?
C7 C1 C2 S1 172.24(11) . . . . ?
C7 C1 C2 C3 -65.43(18) . . . . ?
C7 C6 C5 C4 66.1(2) . . . . ?
C7 C6 C5 C11 -117.06(18) . . . . ?
C22 C23 C18 S1 179.95(13) . . . . ?
C22 C23 C18 C19 0.4(3) . . . . ?
C22 C21 C20 C19 1.1(3) . . . . ?
C4 C5 C11 C10 -0.7(2) . . . . ?
C4 C8 C9 C10 -0.3(3) . . . . ?
C3 C4 C8 C9 -178.77(16) . . . . ?
C17 C12 C13 C14 1.0(2) . . . . ?
C8 C4 C3 C2 114.16(17) . . . . ?
C11 C5 C4 C3 179.25(15) . . . . ?
C11 C5 C4 C8 0.5(2) . . . . ?
C11 C10 C9 C8 0.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.825
_oxdiff_exptl_absorpt_empirical_full_min 0.715
####################################################################### 
# 
# 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_k11111-myc-a(chvb921)_auto
_database_code_depnum_ccdc_archive 'CCDC 2244552'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2023-02-25 deposited with the CCDC.	2025-08-11 downloaded from the CCDC.
;
_audit_creation_date             2022-11-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H24 O7 S2'
_chemical_formula_sum            'C29 H24 O7 S2'
_chemical_formula_weight         548.60
_chemical_absolute_configuration syn
_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'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.3356(3)
_cell_length_b                   11.7574(3)
_cell_length_c                   19.2696(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2568.20(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24622
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      26.9380
_cell_measurement_theta_min      2.0150
_shelx_estimated_absorpt_T_max   0.905
_shelx_estimated_absorpt_T_min   0.883
_exptl_absorpt_coefficient_mu    0.255
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0994
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            52781
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.029
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_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    -15.00 100.00   0.50   14.30    --   10.60  77.00 -30.00  230
  2  ω    -17.00 100.00   0.50   14.30    --   10.60  82.00 -60.00  234
  3  ω    -79.00  36.00   0.50   14.30    --   10.60 -77.00-120.00  230
  4  ω    -17.00 100.00   0.50   14.30    --   10.60  82.00  60.00  234
  5  ω    -17.00 100.00   0.50   14.30    --   10.60  82.00   0.00  234
  6  ω    -17.00 100.00   0.50   14.30    --   10.60  82.00 150.00  234
  7  ω    -17.00 100.00   0.50   14.30    --   10.60  82.00 -90.00  234
  8  ω    -20.00 100.00   0.50   14.30    --   10.60  57.00 150.00  240
  9  ω    -79.00  37.00   0.50   14.30    --   10.60 -78.00-136.72  232
 10  ω    -79.00  37.00   0.50   14.30    --   10.60 -79.00 -49.82  232
 11  ω     -5.00  32.00   0.50   14.30    --   10.60  82.00-150.00   74
 12  ω    -44.00 -18.00   0.50   14.30    --  -10.90 -77.00 150.00   52
 13  ω    -49.00 -23.00   0.50   14.30    --  -10.90 -82.00  90.00   52
 14  ω    -92.00 -66.00   0.50   14.30    --  -10.90 -82.00  90.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II 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      0.0505577000
_diffrn_orient_matrix_UB_12      0.0244263000
_diffrn_orient_matrix_UB_13      -0.0157277000
_diffrn_orient_matrix_UB_21      0.0167753000
_diffrn_orient_matrix_UB_22      0.0236636000
_diffrn_orient_matrix_UB_23      0.0323771000
_diffrn_orient_matrix_UB_31      0.0328807000
_diffrn_orient_matrix_UB_32      -0.0498126000
_diffrn_orient_matrix_UB_33      0.0076634000
_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              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.761
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4113
_reflns_number_total             4509
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 
;
 Flack x determined using 1662 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4509
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      1.038
_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)+(0.0738P)²+0.6154P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1132
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C4(H4), C6(H6), C3(H3)
1.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C16(H16A,H16B), C15(H15A,H15B)
1.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C9(H9), C11(H11), C29(H29), C10(H10), C26(H26), C19(H19), C25(H25),
 C27(H27), C21(H21), C23(H23), C28(H28), C20(H20), C22(H22)
1.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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
S2 S -0.25464(8) -0.32697(7) -0.46677(5) 0.0296(2) Uani 1 1 d . . . . .
S1 S -0.50409(8) -0.45462(8) -0.24679(5) 0.0337(2) Uani 1 1 d . . . . .
O3 O -0.0773(2) -0.7235(2) -0.36297(14) 0.0350(6) Uani 1 1 d . . . . .
O4 O -0.3708(2) -0.3548(2) -0.49068(16) 0.0404(7) Uani 1 1 d . . . . .
O5 O -0.1545(3) -0.3589(2) -0.50781(15) 0.0399(7) Uani 1 1 d . . . . .
O7 O -0.5178(3) -0.3337(3) -0.23291(16) 0.0467(7) Uani 1 1 d . . . . .
O1 O -0.3715(3) -0.2711(2) -0.33068(18) 0.0532(9) Uani 1 1 d . . . . .
H1 H -0.425577 -0.265698 -0.301080 0.080 Uiso 1 1 calc R U . . .
O2 O -0.0931(3) -0.4276(3) -0.25883(16) 0.0498(8) Uani 1 1 d . . . . .
O6 O -0.4847(3) -0.5298(3) -0.18928(15) 0.0505(8) Uani 1 1 d . . . . .
C4 C -0.1859(3) -0.5160(3) -0.38918(19) 0.0256(8) Uani 1 1 d . . . . .
H4 H -0.102927 -0.520109 -0.406603 0.031 Uiso 1 1 calc R U . . .
C8 C -0.2699(3) -0.5873(3) -0.43248(19) 0.0260(8) Uani 1 1 d . . . . .
C7 C -0.3598(3) -0.6288(3) -0.39059(19) 0.0258(8) Uani 1 1 d . . . . .
C5 C -0.2008(3) -0.5750(3) -0.3176(2) 0.0258(8) Uani 1 1 d . . . . .
C13 C -0.1398(3) -0.6926(3) -0.3157(2) 0.0287(8) Uani 1 1 d . . . . .
C6 C -0.3385(3) -0.5888(3) -0.3165(2) 0.0253(8) Uani 1 1 d . . . . .
H6 H -0.366382 -0.644541 -0.280868 0.030 Uiso 1 1 calc R U . . .
C18 C -0.6314(3) -0.4991(3) -0.2912(2) 0.0302(8) Uani 1 1 d . . . . .
C3 C -0.2302(3) -0.3912(3) -0.38187(19) 0.0290(8) Uani 1 1 d . . . . .
H3 H -0.165492 -0.347154 -0.359038 0.035 Uiso 1 1 calc R U . . .
C12 C -0.4521(3) -0.6928(3) -0.4173(2) 0.0325(9) Uani 1 1 d . . . . .
H12 H -0.513546 -0.720167 -0.388198 0.039 Uiso 1 1 calc R U . . .
C2 C -0.3379(4) -0.3801(3) -0.3362(2) 0.0352(9) Uani 1 1 d . . . . .
C24 C -0.2482(3) -0.1782(3) -0.45215(19) 0.0313(8) Uani 1 1 d . . . . .
C17 C -0.1536(3) -0.5123(3) -0.2531(2) 0.0340(8) Uani 1 1 d . . . . .
C9 C -0.2678(4) -0.6119(3) -0.5033(2) 0.0331(9) Uani 1 1 d . . . . .
H9 H -0.206116 -0.585180 -0.532440 0.040 Uiso 1 1 calc R U . . .
C1 C -0.3879(3) -0.4699(3) -0.3056(2) 0.0297(8) Uani 1 1 d . . . . .
C11 C -0.4512(4) -0.7155(3) -0.4880(2) 0.0387(10) Uani 1 1 d . . . . .
H11 H -0.514208 -0.757639 -0.507962 0.046 Uiso 1 1 calc R U . . .
C29 C -0.1390(4) -0.1267(4) -0.4463(2) 0.0411(10) Uani 1 1 d . . . . .
H29 H -0.068573 -0.170082 -0.449978 0.049 Uiso 1 1 calc R U . . .
C10 C -0.3608(4) -0.6780(3) -0.5296(2) 0.0389(10) Uani 1 1 d . . . . .
H10 H -0.361177 -0.697255 -0.577495 0.047 Uiso 1 1 calc R U . . .
C14 C -0.1578(4) -0.7598(4) -0.2505(2) 0.0381(9) Uani 1 1 d . . . . .
H14A H -0.111292 -0.830928 -0.252934 0.046 Uiso 1 1 calc R U . . .
H14B H -0.242147 -0.780562 -0.246096 0.046 Uiso 1 1 calc R U . . .
C26 C -0.3461(4) -0.0002(4) -0.4370(2) 0.0411(10) Uani 1 1 d . . . . .
H26 H -0.416438 0.043607 -0.434509 0.049 Uiso 1 1 calc R U . . .
C19 C -0.7095(4) -0.5697(4) -0.2575(3) 0.0470(11) Uani 1 1 d . . . . .
H19 H -0.695149 -0.594906 -0.211462 0.056 Uiso 1 1 calc R U . . .
C25 C -0.3522(4) -0.1171(3) -0.4473(2) 0.0362(9) Uani 1 1 d . . . . .
H25 H -0.426294 -0.154285 -0.450881 0.043 Uiso 1 1 calc R U . . .
C27 C -0.2375(5) 0.0523(4) -0.4304(2) 0.0509(12) Uani 1 1 d . . . . .
H27 H -0.233837 0.132029 -0.422661 0.061 Uiso 1 1 calc R U . . .
C16 C -0.1759(4) -0.5717(4) -0.1849(2) 0.0409(10) Uani 1 1 d . . . . .
H16A H -0.261885 -0.578421 -0.176885 0.049 Uiso 1 1 calc R U . . .
H16B H -0.141539 -0.526696 -0.146490 0.049 Uiso 1 1 calc R U . . .
C21 C -0.8324(4) -0.5648(4) -0.3583(3) 0.0493(12) Uani 1 1 d . . . . .
H21 H -0.901239 -0.589071 -0.382216 0.059 Uiso 1 1 calc R U . . .
C23 C -0.6528(4) -0.4578(5) -0.3564(2) 0.0491(11) Uani 1 1 d . . . . .
H23 H -0.598704 -0.407458 -0.378190 0.059 Uiso 1 1 calc R U . . .
C15 C -0.1196(4) -0.6907(4) -0.1867(2) 0.0438(11) Uani 1 1 d . . . . .
H15A H -0.032649 -0.682781 -0.186879 0.053 Uiso 1 1 calc R U . . .
H15B H -0.142098 -0.732590 -0.144120 0.053 Uiso 1 1 calc R U . . .
C28 C -0.1344(5) -0.0094(4) -0.4347(3) 0.0514(13) Uani 1 1 d . . . . .
H28 H -0.060417 0.027671 -0.429929 0.062 Uiso 1 1 calc R U . . .
C20 C -0.8107(4) -0.6028(5) -0.2936(3) 0.0587(14) Uani 1 1 d . . . . .
H20 H -0.865231 -0.653037 -0.272160 0.070 Uiso 1 1 calc R U . . .
C22 C -0.7554(5) -0.4913(5) -0.3899(2) 0.0584(13) Uani 1 1 d . . . . .
H22 H -0.772408 -0.463002 -0.434951 0.070 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 O4 1.433(3) . ?
S2 O5 1.433(3) . ?
S2 C3 1.823(4) . ?
S2 C24 1.773(4) . ?
S1 O7 1.455(3) . ?
S1 O6 1.434(3) . ?
S1 C18 1.757(4) . ?
S1 C1 1.747(4) . ?
O3 C13 1.210(4) . ?
O1 H1 0.8400 . ?
O1 C2 1.341(5) . ?
O2 C17 1.215(5) . ?
C4 H4 1.0000 . ?
C4 C8 1.518(5) . ?
C4 C5 1.553(5) . ?
C4 C3 1.557(5) . ?
C8 C7 1.388(5) . ?
C8 C9 1.395(5) . ?
C7 C6 1.523(5) . ?
C7 C12 1.387(5) . ?
C5 C13 1.545(5) . ?
C5 C6 1.569(5) . ?
C5 C17 1.541(5) . ?
C13 C14 1.498(5) . ?
C6 H6 1.0000 . ?
C6 C1 1.521(5) . ?
C18 C19 1.377(6) . ?
C18 C23 1.368(6) . ?
C3 H3 1.0000 . ?
C3 C2 1.511(5) . ?
C12 H12 0.9500 . ?
C12 C11 1.389(6) . ?
C2 C1 1.336(6) . ?
C24 C29 1.383(6) . ?
C24 C25 1.383(5) . ?
C17 C16 1.509(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.404(6) . ?
C11 H11 0.9500 . ?
C11 C10 1.374(6) . ?
C29 H29 0.9500 . ?
C29 C28 1.397(7) . ?
C10 H10 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.537(6) . ?
C26 H26 0.9500 . ?
C26 C25 1.391(6) . ?
C26 C27 1.383(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.397(7) . ?
C25 H25 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.378(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.539(6) . ?
C21 H21 0.9500 . ?
C21 C20 1.347(8) . ?
C21 C22 1.370(7) . ?
C23 H23 0.9500 . ?
C23 C22 1.387(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C28 H28 0.9500 . ?
C20 H20 0.9500 . ?
C22 H22 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
O4 S2 O5 119.40(18) . . ?
O4 S2 C3 109.49(17) . . ?
O4 S2 C24 108.27(18) . . ?
O5 S2 C3 105.44(17) . . ?
O5 S2 C24 108.26(18) . . ?
C24 S2 C3 105.07(17) . . ?
O7 S1 C18 107.02(18) . . ?
O7 S1 C1 107.46(18) . . ?
O6 S1 O7 118.4(2) . . ?
O6 S1 C18 108.63(19) . . ?
O6 S1 C1 108.80(18) . . ?
C1 S1 C18 105.79(17) . . ?
C2 O1 H1 109.5 . . ?
C8 C4 H4 112.3 . . ?
C8 C4 C5 100.0(3) . . ?
C8 C4 C3 111.6(3) . . ?
C5 C4 H4 112.3 . . ?
C5 C4 C3 107.8(3) . . ?
C3 C4 H4 112.3 . . ?
C7 C8 C4 109.6(3) . . ?
C7 C8 C9 120.6(3) . . ?
C9 C8 C4 129.9(3) . . ?
C8 C7 C6 108.7(3) . . ?
C12 C7 C8 121.9(3) . . ?
C12 C7 C6 129.4(3) . . ?
C4 C5 C6 99.6(3) . . ?
C13 C5 C4 111.8(3) . . ?
C13 C5 C6 110.6(3) . . ?
C17 C5 C4 117.7(3) . . ?
C17 C5 C13 104.7(3) . . ?
C17 C5 C6 112.6(3) . . ?
O3 C13 C5 120.8(3) . . ?
O3 C13 C14 123.5(3) . . ?
C14 C13 C5 115.5(3) . . ?
C7 C6 C5 100.2(3) . . ?
C7 C6 H6 113.0 . . ?
C5 C6 H6 113.0 . . ?
C1 C6 C7 110.8(3) . . ?
C1 C6 C5 105.9(3) . . ?
C1 C6 H6 113.0 . . ?
C19 C18 S1 118.5(3) . . ?
C23 C18 S1 119.2(3) . . ?
C23 C18 C19 122.2(4) . . ?
S2 C3 H3 107.0 . . ?
C4 C3 S2 111.0(2) . . ?
C4 C3 H3 107.0 . . ?
C2 C3 S2 111.3(3) . . ?
C2 C3 C4 113.3(3) . . ?
C2 C3 H3 107.0 . . ?
C7 C12 H12 121.2 . . ?
C7 C12 C11 117.5(4) . . ?
C11 C12 H12 121.2 . . ?
O1 C2 C3 111.0(3) . . ?
C1 C2 O1 126.9(4) . . ?
C1 C2 C3 122.1(3) . . ?
C29 C24 S2 118.8(3) . . ?
C25 C24 S2 119.2(3) . . ?
C25 C24 C29 122.0(3) . . ?
O2 C17 C5 121.1(4) . . ?
O2 C17 C16 123.6(4) . . ?
C16 C17 C5 115.0(3) . . ?
C8 C9 H9 121.5 . . ?
C8 C9 C10 117.0(4) . . ?
C10 C9 H9 121.5 . . ?
C6 C1 S1 117.5(3) . . ?
C2 C1 S1 121.7(3) . . ?
C2 C1 C6 120.6(3) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 C12 121.1(4) . . ?
C10 C11 H11 119.5 . . ?
C24 C29 H29 120.7 . . ?
C24 C29 C28 118.6(4) . . ?
C28 C29 H29 120.7 . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.8(4) . . ?
C11 C10 H10 119.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 C15 110.7(3) . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C27 C26 C25 119.8(4) . . ?
C18 C19 H19 121.3 . . ?
C18 C19 C20 117.5(4) . . ?
C20 C19 H19 121.3 . . ?
C24 C25 C26 118.8(4) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 121.0(4) . . ?
C28 C27 H27 119.5 . . ?
C17 C16 H16A 109.8 . . ?
C17 C16 H16B 109.8 . . ?
C17 C16 C15 109.4(3) . . ?
H16A C16 H16B 108.2 . . ?
C15 C16 H16A 109.8 . . ?
C15 C16 H16B 109.8 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.2(4) . . ?
C22 C21 H21 119.9 . . ?
C18 C23 H23 120.8 . . ?
C18 C23 C22 118.4(4) . . ?
C22 C23 H23 120.8 . . ?
C14 C15 C16 112.4(3) . . ?
C14 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
C16 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.9 . . ?
C29 C28 H28 120.1 . . ?
C27 C28 C29 119.9(4) . . ?
C27 C28 H28 120.1 . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.2(5) . . ?
C21 C20 H20 119.4 . . ?
C21 C22 C23 120.5(5) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?

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 C3 C2 O1 -55.1(4) . . . . ?
S2 C3 C2 C1 126.2(4) . . . . ?
S2 C24 C29 C28 -180.0(3) . . . . ?
S2 C24 C25 C26 -178.9(3) . . . . ?
S1 C18 C19 C20 179.3(4) . . . . ?
S1 C18 C23 C22 -178.2(4) . . . . ?
O3 C13 C14 C15 120.9(4) . . . . ?
O4 S2 C3 C4 85.6(3) . . . . ?
O4 S2 C3 C2 -41.5(3) . . . . ?
O4 S2 C24 C29 -163.5(3) . . . . ?
O4 S2 C24 C25 16.2(4) . . . . ?
O5 S2 C3 C4 -44.0(3) . . . . ?
O5 S2 C3 C2 -171.2(3) . . . . ?
O5 S2 C24 C29 -32.7(4) . . . . ?
O5 S2 C24 C25 147.0(3) . . . . ?
O7 S1 C18 C19 -110.5(3) . . . . ?
O7 S1 C18 C23 66.0(4) . . . . ?
O7 S1 C1 C6 167.0(3) . . . . ?
O7 S1 C1 C2 -8.1(4) . . . . ?
O1 C2 C1 S1 -4.4(6) . . . . ?
O1 C2 C1 C6 -179.4(4) . . . . ?
O2 C17 C16 C15 -114.5(4) . . . . ?
O6 S1 C18 C19 18.5(4) . . . . ?
O6 S1 C18 C23 -165.0(3) . . . . ?
O6 S1 C1 C6 37.6(3) . . . . ?
O6 S1 C1 C2 -137.5(4) . . . . ?
C4 C8 C7 C6 -1.1(4) . . . . ?
C4 C8 C7 C12 177.2(3) . . . . ?
C4 C8 C9 C10 -177.8(3) . . . . ?
C4 C5 C13 O3 8.3(5) . . . . ?
C4 C5 C13 C14 -175.3(3) . . . . ?
C4 C5 C6 C7 43.2(3) . . . . ?
C4 C5 C6 C1 -71.9(3) . . . . ?
C4 C5 C17 O2 -9.7(5) . . . . ?
C4 C5 C17 C16 177.3(3) . . . . ?
C4 C3 C2 O1 179.0(3) . . . . ?
C4 C3 C2 C1 0.3(5) . . . . ?
C8 C4 C5 C13 73.2(3) . . . . ?
C8 C4 C5 C6 -43.7(3) . . . . ?
C8 C4 C5 C17 -165.6(3) . . . . ?
C8 C4 C3 S2 -55.5(3) . . . . ?
C8 C4 C3 C2 70.6(4) . . . . ?
C8 C7 C6 C5 -27.0(4) . . . . ?
C8 C7 C6 C1 84.4(3) . . . . ?
C8 C7 C12 C11 0.6(5) . . . . ?
C8 C9 C10 C11 1.0(5) . . . . ?
C7 C8 C9 C10 1.1(5) . . . . ?
C7 C6 C1 S1 115.5(3) . . . . ?
C7 C6 C1 C2 -69.4(4) . . . . ?
C7 C12 C11 C10 1.5(6) . . . . ?
C5 C4 C8 C7 29.1(4) . . . . ?
C5 C4 C8 C9 -151.9(4) . . . . ?
C5 C4 C3 S2 -164.3(2) . . . . ?
C5 C4 C3 C2 -38.2(4) . . . . ?
C5 C13 C14 C15 -55.4(4) . . . . ?
C5 C6 C1 S1 -136.8(3) . . . . ?
C5 C6 C1 C2 38.3(5) . . . . ?
C5 C17 C16 C15 58.3(4) . . . . ?
C13 C5 C6 C7 -74.6(4) . . . . ?
C13 C5 C6 C1 170.2(3) . . . . ?
C13 C5 C17 O2 115.1(4) . . . . ?
C13 C5 C17 C16 -57.9(4) . . . . ?
C13 C14 C15 C16 51.3(5) . . . . ?
C6 C7 C12 C11 178.6(4) . . . . ?
C6 C5 C13 O3 118.3(4) . . . . ?
C6 C5 C13 C14 -65.3(4) . . . . ?
C6 C5 C17 O2 -124.6(4) . . . . ?
C6 C5 C17 C16 62.3(4) . . . . ?
C18 S1 C1 C6 -78.9(3) . . . . ?
C18 S1 C1 C2 106.0(4) . . . . ?
C18 C19 C20 C21 -1.6(7) . . . . ?
C18 C23 C22 C21 -0.7(8) . . . . ?
C3 S2 C24 C29 79.6(3) . . . . ?
C3 S2 C24 C25 -100.7(3) . . . . ?
C3 C4 C8 C7 -84.7(4) . . . . ?
C3 C4 C8 C9 94.3(4) . . . . ?
C3 C4 C5 C13 -170.1(3) . . . . ?
C3 C4 C5 C6 72.9(3) . . . . ?
C3 C4 C5 C17 -48.9(4) . . . . ?
C3 C2 C1 S1 174.1(3) . . . . ?
C3 C2 C1 C6 -0.8(6) . . . . ?
C12 C7 C6 C5 154.8(4) . . . . ?
C12 C7 C6 C1 -93.8(4) . . . . ?
C12 C11 C10 C9 -2.3(6) . . . . ?
C24 S2 C3 C4 -158.3(2) . . . . ?
C24 S2 C3 C2 74.5(3) . . . . ?
C24 C29 C28 C27 -0.8(7) . . . . ?
C17 C5 C13 O3 -120.2(4) . . . . ?
C17 C5 C13 C14 56.2(4) . . . . ?
C17 C5 C6 C7 168.7(3) . . . . ?
C17 C5 C6 C1 53.5(4) . . . . ?
C17 C16 C15 C14 -52.4(5) . . . . ?
C9 C8 C7 C6 179.7(3) . . . . ?
C9 C8 C7 C12 -1.9(5) . . . . ?
C1 S1 C18 C19 135.1(3) . . . . ?
C1 S1 C18 C23 -48.4(4) . . . . ?
C29 C24 C25 C26 0.8(6) . . . . ?
C26 C27 C28 C29 0.2(7) . . . . ?
C19 C18 C23 C22 -1.8(7) . . . . ?
C25 C24 C29 C28 0.3(6) . . . . ?
C25 C26 C27 C28 0.9(7) . . . . ?
C27 C26 C25 C24 -1.4(7) . . . . ?
C23 C18 C19 C20 2.9(7) . . . . ?
C20 C21 C22 C23 1.9(8) . . . . ?
C22 C21 C20 C19 -0.7(8) . . . . ?

_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 1.994
_oxdiff_exptl_absorpt_empirical_full_min 0.497
####################################################################### 
# 
# 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_k11109-myc-j(chv919)_autored
_database_code_depnum_ccdc_archive 'CCDC 2244548'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2023-02-25 deposited with the CCDC.	2025-08-11 downloaded from the CCDC.
;
_audit_creation_date             2022-10-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H14 F6 O5 S2'
_chemical_formula_sum            'C25 H14 F6 O5 S2'
_chemical_formula_weight         572.48
_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'
F F 0.0171 0.0103 '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                   5.39450(10)
_cell_length_b                   35.2609(6)
_cell_length_c                   14.1439(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.0710(10)
_cell_angle_gamma                90
_cell_volume                     2648.93(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    34575
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      26.9660
_cell_measurement_theta_min      1.8550
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.947
_exptl_absorpt_coefficient_mu    0.277
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.95a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            54158
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.572
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_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    -79.00  37.00   0.50   14.37    --   10.60 -60.00-152.00  232
  2  ω   -100.00  15.00   0.50   14.37    --  -10.90 -60.00-152.00  230
  3  ω    -37.00  35.00   0.50   14.37    --  -10.90  60.00 -13.00  144
  4  ω    -15.00  98.00   0.50   14.37    --   10.60  77.00  90.00  226
  5  ω    -17.00 100.00   0.50   14.37    --   10.60  57.00-120.00  234
  6  ω     37.00  82.00   0.50   14.37    --   10.60  82.00  30.00   90
  7  ω    -73.00 -14.00   0.50   14.37    --   10.60 -82.00 125.93  118
  8  ω     38.00  63.00   0.50   14.37    --   10.60  60.00 -13.00   50
  9  ω    -15.00  11.00   0.50   14.37    --   10.60  77.00-120.00   52
 10  ω    -15.00 100.00   0.50   14.37    --   10.60  82.00 -60.00  230
 11  ω    -16.00  43.00   0.50   14.37    --   10.60  82.00-120.00  118
 12  ω     54.00  80.00   0.50   14.37    --   10.60  82.00-120.00   52
 13  ω      3.00  29.00   0.50   14.37    --   10.60  77.00   0.00   52
 14  ω     -5.00  33.00   0.50   14.37    --   10.60 -82.00 125.93   76
 15  ω     -8.00  59.00   0.50   14.37    --   10.60  82.00 -30.00  134
 16  ω    -17.00  10.00   0.50   14.37    --   10.60  82.00-180.00   54
 17  ω    -11.00  14.00   0.50   14.37    --   10.60  82.00  60.00   50
 18  ω    -10.00  15.00   0.50   14.37    --  -10.90 -77.00  30.00   50
 19  ω   -100.00 -35.00   0.50   14.37    --  -10.90 -77.00  30.00  130
 20  ω      1.00  78.00   0.50   14.37    --  -10.90  82.00 170.51  154
 21  ω   -100.00 -12.00   0.50   14.37    --  -10.90 -77.00 150.00  176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II 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      -0.1268492000
_diffrn_orient_matrix_UB_12      -0.0017781000
_diffrn_orient_matrix_UB_13      0.0065944000
_diffrn_orient_matrix_UB_21      0.0206026000
_diffrn_orient_matrix_UB_22      0.0141477000
_diffrn_orient_matrix_UB_23      0.0361654000
_diffrn_orient_matrix_UB_31      -0.0364175000
_diffrn_orient_matrix_UB_32      0.0141822000
_diffrn_orient_matrix_UB_33      -0.0352598000
_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              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4217
_reflns_number_total             4663
_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 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.038
_refine_diff_density_min         -1.014
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         4663
_refine_ls_number_restraints     1398
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0809
_refine_ls_restrained_S_all      1.172
_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)+(0.1124P)²+8.8095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2155
_refine_ls_wR_factor_ref         0.2191
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C25-F5
 1.29 with sigma of 0.02
 C25-F6
 1.36 with sigma of 0.02
 C25-F4
 1.27 with sigma of 0.02
 C18-F8
 1.29 with sigma of 0.02
 C18-F9
 1.36 with sigma of 0.02
 C18-F7
 1.27 with sigma of 0.02
 C25-F5 \\sim C25-F6 \\sim C25-F4
 with sigma of 0.02
 F5-F6 \\sim F6-F4 \\sim F4-F5
 with sigma of 0.03
 C18-F8 \\sim C18-F9 \\sim C18-F7
 with sigma of 0.02
 F8-F9 \\sim F9-F7 \\sim F7-F8
 with sigma of 0.03
 C18-F9 \\sim C18-F3
 with sigma of 0.02
 C18-F8 \\sim C18-F2
 with sigma of 0.02
 C18-F7 \\sim C18-F1
 with sigma of 0.02
 C25-F6 \\sim C25-F11
 with sigma of 0.02
 C25-F4 \\sim C25-F12
 with sigma of 0.02
 C25-F5 \\sim C25-F10
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim O1 \\sim O2 \\sim O3 \\sim O4 \\sim O5 \\sim S1 \\sim S2 \\sim F1 \\sim
F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim F7 \\sim F8 \\sim F9 \\sim F10
\\sim F11 \\sim F12: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 3.8A
4. Others
 Sof(F1)=Sof(F2)=Sof(F3)=1-FVAR(1)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(1)
 Sof(F10)=Sof(F11)=Sof(F12)=1-FVAR(2)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C13(H13), C14(H14),
 C15(H15), C17(H17), C20(H20), C21(H21), C22(H22), C24(H24)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.23973(19) 0.69764(3) 0.49913(7) 0.0308(3) Uani 1 1 d . U . . .
S2 S 0.37200(18) 0.66085(3) 0.14006(7) 0.0303(3) Uani 1 1 d . U . . .
F1 F 0.0022(19) 0.5538(4) 0.4881(7) 0.089(3) Uani 0.593(8) 1 d D U P A 2
F2 F 0.1244(13) 0.54103(18) 0.6352(5) 0.0795(19) Uani 0.593(8) 1 d D U P A 2
F3 F 0.3733(16) 0.52265(18) 0.5564(7) 0.094(2) Uani 0.593(8) 1 d D U P A 2
F4 F 0.0819(15) 0.5211(2) 0.0988(5) 0.098(2) Uani 0.693(7) 1 d D U P B 1
F5 F 0.2092(11) 0.49904(15) 0.2411(5) 0.098(2) Uani 0.693(7) 1 d D U P B 1
F6 F 0.4352(18) 0.4867(2) 0.1318(9) 0.133(3) Uani 0.693(7) 1 d D U P B 1
F7 F -0.031(2) 0.5535(7) 0.5155(11) 0.085(3) Uani 0.407(8) 1 d D U P A 1
F8 F 0.257(3) 0.5230(3) 0.6017(9) 0.105(3) Uani 0.407(8) 1 d D U P A 1
F9 F 0.268(2) 0.5354(3) 0.4600(7) 0.089(3) Uani 0.407(8) 1 d D U P A 1
F10 F 0.046(3) 0.5148(6) 0.1334(15) 0.097(3) Uani 0.307(7) 1 d D U P B 2
F11 F 0.441(3) 0.4823(3) 0.2033(12) 0.087(3) Uani 0.307(7) 1 d D U P B 2
F12 F 0.331(3) 0.4986(4) 0.0733(10) 0.084(3) Uani 0.307(7) 1 d D U P B 2
O1 O 0.2591(6) 0.65463(9) 0.3298(2) 0.0393(7) Uani 1 1 d . U . . .
O2 O -0.0190(6) 0.69072(10) 0.4605(3) 0.0475(8) Uani 1 1 d . U . . .
O3 O 0.3006(7) 0.72557(9) 0.5743(2) 0.0484(8) Uani 1 1 d . U . . .
O4 O 0.1011(6) 0.66018(10) 0.1212(2) 0.0407(7) Uani 1 1 d . U . . .
O5 O 0.4987(5) 0.67113(9) 0.06245(19) 0.0345(7) Uani 1 1 d . U . . .
C1 C 0.3749(7) 0.68428(11) 0.3249(3) 0.0278(7) Uani 1 1 d . U . . .
C2 C 0.4066(7) 0.71125(11) 0.4052(3) 0.0250(7) Uani 1 1 d . U . . .
C3 C 0.5445(7) 0.74323(11) 0.4209(3) 0.0260(7) Uani 1 1 d . U . . .
H3 H 0.523346 0.756192 0.476148 0.031 Uiso 1 1 calc R U . . .
C4 C 0.7187(7) 0.76123(10) 0.3682(3) 0.0245(7) Uani 1 1 d . U . . .
C5 C 0.8537(8) 0.79204(11) 0.4136(3) 0.0294(8) Uani 1 1 d . U . . .
H5 H 0.816911 0.800687 0.471744 0.035 Uiso 1 1 calc R U . . .
C6 C 1.0414(8) 0.81011(12) 0.3742(3) 0.0309(8) Uani 1 1 d . U . . .
H6 H 1.130848 0.830230 0.406295 0.037 Uiso 1 1 calc R U . . .
C7 C 1.0938(7) 0.79771(11) 0.2863(3) 0.0294(8) Uani 1 1 d . U . . .
H7 H 1.219318 0.809493 0.259444 0.035 Uiso 1 1 calc R U . . .
C8 C 0.9600(7) 0.76808(11) 0.2392(3) 0.0276(8) Uani 1 1 d . U . . .
H8 H 0.994932 0.760375 0.180024 0.033 Uiso 1 1 calc R U . . .
C9 C 0.7711(7) 0.74901(11) 0.2781(2) 0.0237(7) Uani 1 1 d . U . . .
C10 C 0.6481(7) 0.71853(11) 0.2208(3) 0.0258(7) Uani 1 1 d . U . . .
H10 H 0.694819 0.716374 0.160745 0.031 Uiso 1 1 calc R U . . .
C11 C 0.4782(7) 0.69248(11) 0.2374(3) 0.0263(7) Uani 1 1 d . U . . .
C12 C 0.3758(8) 0.65436(12) 0.5450(3) 0.0322(8) Uani 1 1 d . U . . .
C13 C 0.6077(9) 0.65552(15) 0.6050(4) 0.0468(10) Uani 1 1 d . U . . .
H13 H 0.692983 0.678408 0.617115 0.056 Uiso 1 1 calc R U . . .
C14 C 0.7118(12) 0.62241(18) 0.6468(5) 0.0661(14) Uani 1 1 d . U . . .
H14 H 0.868015 0.622821 0.686849 0.079 Uiso 1 1 calc R U . . .
C15 C 0.5825(12) 0.58894(17) 0.6286(5) 0.0638(13) Uani 1 1 d . U . . .
H15 H 0.650249 0.566715 0.657716 0.077 Uiso 1 1 calc R U . . .
C16 C 0.3514(11) 0.58789(15) 0.5672(4) 0.0555(11) Uani 1 1 d . U . . .
C17 C 0.2454(9) 0.62104(13) 0.5246(4) 0.0419(9) Uani 1 1 d . U . . .
H17 H 0.090727 0.620652 0.483479 0.050 Uiso 1 1 calc R U . . .
C18 C 0.2148(13) 0.55145(18) 0.5478(5) 0.0791(15) Uani 1 1 d D U . . .
C19 C 0.4882(9) 0.61596(12) 0.1839(3) 0.0388(9) Uani 1 1 d . U . . .
C20 C 0.7284(9) 0.61332(13) 0.2370(3) 0.0425(9) Uani 1 1 d . U . . .
H20 H 0.827081 0.634937 0.250364 0.051 Uiso 1 1 calc R U . . .
C21 C 0.8202(12) 0.57855(15) 0.2700(4) 0.0585(12) Uani 1 1 d . U . . .
H21 H 0.979852 0.576669 0.307237 0.070 Uiso 1 1 calc R U . . .
C22 C 0.6751(13) 0.54624(17) 0.2480(5) 0.0695(13) Uani 1 1 d . U . . .
H22 H 0.737162 0.522705 0.270469 0.083 Uiso 1 1 calc R U . . .
C23 C 0.4407(13) 0.54906(16) 0.1931(5) 0.0693(13) Uani 1 1 d . U . . .
C24 C 0.3401(11) 0.58421(15) 0.1602(4) 0.0578(11) Uani 1 1 d . U . . .
H24 H 0.179430 0.586139 0.123739 0.069 Uiso 1 1 calc R U . . .
C25 C 0.2893(14) 0.51360(19) 0.1647(5) 0.0894(16) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.428(3) . ?
S1 O3 1.444(3) . ?
S1 C2 1.795(4) . ?
S1 C12 1.767(4) . ?
S2 O4 1.439(3) . ?
S2 O5 1.437(3) . ?
S2 C11 1.786(4) . ?
S2 C19 1.774(5) . ?
F1 C18 1.302(10) . ?
F2 C18 1.454(8) . ?
F3 C18 1.319(8) . ?
F4 C25 1.351(9) . ?
F5 C25 1.334(8) . ?
F6 C25 1.366(8) . ?
F7 C18 1.326(11) . ?
F8 C18 1.257(9) . ?
F9 C18 1.437(9) . ?
F10 C25 1.309(13) . ?
F11 C25 1.425(12) . ?
F12 C25 1.450(12) . ?
O1 C1 1.226(5) . ?
C1 C2 1.468(6) . ?
C1 C11 1.473(5) . ?
C2 C3 1.348(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.444(5) . ?
C4 C5 1.400(6) . ?
C4 C9 1.419(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.393(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.394(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.374(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.410(5) . ?
C9 C10 1.437(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.347(5) . ?
C12 C13 1.384(7) . ?
C12 C17 1.374(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.382(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.372(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.390(9) . ?
C16 C17 1.391(7) . ?
C16 C18 1.483(9) . ?
C17 H17 0.9300 . ?
C19 C20 1.383(7) . ?
C19 C24 1.382(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.373(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.386(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.367(9) . ?
C23 C24 1.400(9) . ?
C23 C25 1.509(9) . ?
C24 H24 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 O3 118.6(2) . . ?
O2 S1 C2 110.22(19) . . ?
O2 S1 C12 108.0(2) . . ?
O3 S1 C2 106.47(18) . . ?
O3 S1 C12 107.0(2) . . ?
C12 S1 C2 105.81(17) . . ?
O4 S2 C11 109.39(19) . . ?
O4 S2 C19 109.6(2) . . ?
O5 S2 O4 117.74(17) . . ?
O5 S2 C11 107.44(18) . . ?
O5 S2 C19 107.8(2) . . ?
C19 S2 C11 104.00(19) . . ?
O1 C1 C2 120.1(3) . . ?
O1 C1 C11 119.0(4) . . ?
C2 C1 C11 120.9(3) . . ?
C1 C2 S1 113.2(3) . . ?
C3 C2 S1 115.9(3) . . ?
C3 C2 C1 130.9(3) . . ?
C2 C3 H3 113.8 . . ?
C2 C3 C4 132.3(4) . . ?
C4 C3 H3 113.8 . . ?
C5 C4 C3 115.9(3) . . ?
C5 C4 C9 118.6(3) . . ?
C9 C4 C3 125.4(3) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.9(4) . . ?
C6 C5 H5 119.1 . . ?
C5 C6 H6 120.4 . . ?
C5 C6 C7 119.3(4) . . ?
C7 C6 H6 120.4 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.0(4) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 119.1 . . ?
C7 C8 C9 121.8(4) . . ?
C9 C8 H8 119.1 . . ?
C4 C9 C10 126.1(3) . . ?
C8 C9 C4 118.5(3) . . ?
C8 C9 C10 115.5(3) . . ?
C9 C10 H10 113.9 . . ?
C11 C10 C9 132.3(3) . . ?
C11 C10 H10 113.9 . . ?
C1 C11 S2 114.1(3) . . ?
C10 C11 S2 115.3(3) . . ?
C10 C11 C1 130.5(4) . . ?
C13 C12 S1 118.2(3) . . ?
C17 C12 S1 119.8(3) . . ?
C17 C12 C13 121.9(4) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.6(5) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.4(6) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.7(5) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C17 120.3(5) . . ?
C15 C16 C18 120.1(5) . . ?
C17 C16 C18 119.7(5) . . ?
C12 C17 C16 118.1(5) . . ?
C12 C17 H17 120.9 . . ?
C16 C17 H17 120.9 . . ?
F1 C18 F2 100.3(7) . . ?
F1 C18 F3 126.3(10) . . ?
F1 C18 C16 114.7(8) . . ?
F2 C18 C16 107.0(6) . . ?
F3 C18 F2 92.0(6) . . ?
F3 C18 C16 110.9(6) . . ?
F7 C18 F9 93.5(9) . . ?
F7 C18 C16 116.8(11) . . ?
F8 C18 F7 108.4(11) . . ?
F8 C18 F9 99.7(9) . . ?
F8 C18 C16 123.3(8) . . ?
F9 C18 C16 109.5(6) . . ?
C20 C19 S2 119.4(3) . . ?
C24 C19 S2 118.9(4) . . ?
C24 C19 C20 121.6(5) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.5(5) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.1(6) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.9(6) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 C24 121.3(5) . . ?
C22 C23 C25 119.7(6) . . ?
C24 C23 C25 119.0(6) . . ?
C19 C24 C23 117.5(6) . . ?
C19 C24 H24 121.2 . . ?
C23 C24 H24 121.2 . . ?
F4 C25 F6 111.0(8) . . ?
F4 C25 C23 111.4(6) . . ?
F5 C25 F4 106.8(7) . . ?
F5 C25 F6 107.2(7) . . ?
F5 C25 C23 109.9(6) . . ?
F6 C25 C23 110.4(7) . . ?
F10 C25 F11 128.9(12) . . ?
F10 C25 F12 90.8(12) . . ?
F10 C25 C23 121.9(10) . . ?
F11 C25 F12 83.6(10) . . ?
F11 C25 C23 106.9(8) . . ?
F12 C25 C23 112.3(8) . . ?

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 C2 C3 C4 173.6(3) . . . . ?
S1 C12 C13 C14 176.0(4) . . . . ?
S1 C12 C17 C16 -175.8(4) . . . . ?
S2 C19 C20 C21 -179.2(4) . . . . ?
S2 C19 C24 C23 177.8(4) . . . . ?
O1 C1 C2 S1 -5.1(5) . . . . ?
O1 C1 C2 C3 172.5(4) . . . . ?
O1 C1 C11 S2 10.2(5) . . . . ?
O1 C1 C11 C10 -165.9(4) . . . . ?
O2 S1 C2 C1 -53.2(3) . . . . ?
O2 S1 C2 C3 128.8(3) . . . . ?
O2 S1 C12 C13 -165.6(3) . . . . ?
O2 S1 C12 C17 11.1(4) . . . . ?
O3 S1 C2 C1 176.9(3) . . . . ?
O3 S1 C2 C3 -1.1(4) . . . . ?
O3 S1 C12 C13 -36.8(4) . . . . ?
O3 S1 C12 C17 139.9(3) . . . . ?
O4 S2 C11 C1 54.2(3) . . . . ?
O4 S2 C11 C10 -129.0(3) . . . . ?
O4 S2 C19 C20 -157.7(4) . . . . ?
O4 S2 C19 C24 25.1(5) . . . . ?
O5 S2 C11 C1 -176.9(3) . . . . ?
O5 S2 C11 C10 -0.1(4) . . . . ?
O5 S2 C19 C20 73.0(4) . . . . ?
O5 S2 C19 C24 -104.1(4) . . . . ?
C1 C2 C3 C4 -3.9(7) . . . . ?
C2 S1 C12 C13 76.4(4) . . . . ?
C2 S1 C12 C17 -106.9(4) . . . . ?
C2 C1 C11 S2 -169.1(3) . . . . ?
C2 C1 C11 C10 14.8(6) . . . . ?
C2 C3 C4 C5 -171.7(4) . . . . ?
C2 C3 C4 C9 4.9(7) . . . . ?
C3 C4 C5 C6 175.0(4) . . . . ?
C3 C4 C9 C8 -175.5(3) . . . . ?
C3 C4 C9 C10 4.7(6) . . . . ?
C4 C5 C6 C7 1.2(6) . . . . ?
C4 C9 C10 C11 -6.5(7) . . . . ?
C5 C4 C9 C8 1.1(5) . . . . ?
C5 C4 C9 C10 -178.7(4) . . . . ?
C5 C6 C7 C8 0.3(6) . . . . ?
C6 C7 C8 C9 -1.1(6) . . . . ?
C7 C8 C9 C4 0.4(6) . . . . ?
C7 C8 C9 C10 -179.8(4) . . . . ?
C8 C9 C10 C11 173.7(4) . . . . ?
C9 C4 C5 C6 -1.9(6) . . . . ?
C9 C10 C11 S2 177.9(3) . . . . ?
C9 C10 C11 C1 -6.0(7) . . . . ?
C11 S2 C19 C20 -40.9(4) . . . . ?
C11 S2 C19 C24 142.0(4) . . . . ?
C11 C1 C2 S1 174.2(3) . . . . ?
C11 C1 C2 C3 -8.2(6) . . . . ?
C12 S1 C2 C1 63.3(3) . . . . ?
C12 S1 C2 C3 -114.7(3) . . . . ?
C12 C13 C14 C15 -0.5(9) . . . . ?
C13 C12 C17 C16 0.8(7) . . . . ?
C13 C14 C15 C16 1.4(10) . . . . ?
C14 C15 C16 C17 -1.3(9) . . . . ?
C14 C15 C16 C18 179.6(6) . . . . ?
C15 C16 C17 C12 0.1(8) . . . . ?
C15 C16 C18 F1 -179.0(8) . . . . ?
C15 C16 C18 F2 70.7(7) . . . . ?
C15 C16 C18 F3 -28.3(9) . . . . ?
C15 C16 C18 F7 159.0(9) . . . . ?
C15 C16 C18 F8 20.0(13) . . . . ?
C15 C16 C18 F9 -96.5(8) . . . . ?
C17 C12 C13 C14 -0.7(7) . . . . ?
C17 C16 C18 F1 1.8(10) . . . . ?
C17 C16 C18 F2 -108.4(6) . . . . ?
C17 C16 C18 F3 152.6(7) . . . . ?
C17 C16 C18 F7 -20.2(11) . . . . ?
C17 C16 C18 F8 -159.1(11) . . . . ?
C17 C16 C18 F9 84.4(8) . . . . ?
C18 C16 C17 C12 179.3(5) . . . . ?
C19 S2 C11 C1 -62.8(3) . . . . ?
C19 S2 C11 C10 114.0(3) . . . . ?
C19 C20 C21 C22 1.7(8) . . . . ?
C20 C19 C24 C23 0.8(8) . . . . ?
C20 C21 C22 C23 0.2(9) . . . . ?
C21 C22 C23 C24 -1.6(10) . . . . ?
C21 C22 C23 C25 176.6(6) . . . . ?
C22 C23 C24 C19 1.1(9) . . . . ?
C22 C23 C25 F4 -170.3(7) . . . . ?
C22 C23 C25 F5 71.6(8) . . . . ?
C22 C23 C25 F6 -46.4(10) . . . . ?
C22 C23 C25 F10 162.9(12) . . . . ?
C22 C23 C25 F11 -1.4(11) . . . . ?
C22 C23 C25 F12 -91.3(11) . . . . ?
C24 C19 C20 C21 -2.1(7) . . . . ?
C24 C23 C25 F4 7.9(9) . . . . ?
C24 C23 C25 F5 -110.2(7) . . . . ?
C24 C23 C25 F6 131.8(8) . . . . ?
C24 C23 C25 F10 -18.8(15) . . . . ?
C24 C23 C25 F11 176.9(9) . . . . ?
C24 C23 C25 F12 86.9(10) . . . . ?
C25 C23 C24 C19 -177.1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.806
_oxdiff_exptl_absorpt_empirical_full_min 0.718
####################################################################### 
# 
# 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_k11108-myc-f(chv7072)_auto
_database_code_depnum_ccdc_archive 'CCDC 2244550'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2023-02-25 deposited with the CCDC.	2025-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C11.20 H9.60 O2.80 S0.80'
_chemical_formula_weight         214.64

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2730(2)
_cell_length_b                   11.1560(2)
_cell_length_c                   14.9832(3)
_cell_angle_alpha                73.191(2)
_cell_angle_beta                 78.841(2)
_cell_angle_gamma                72.236(2)
_cell_volume                     1252.22(5)
_cell_formula_units_Z            5
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_F_000             560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.260
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30316
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.978
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4379
_reflns_number_gt                3879
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0475P)²+0.4392P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4379
_refine_ls_number_parameters     337
_refine_ls_number_restraints     168
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0950
_refine_ls_wR_factor_gt          0.0920
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.189
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.49246(5) 0.08794(4) 0.25486(3) 0.02529(13) Uani 1 1 d . . . . .
S2 S 0.19316(6) 0.58489(4) 0.12251(3) 0.02775(13) Uani 1 1 d . . . . .
O3 O 0.41005(15) 0.31584(11) 0.09153(8) 0.0274(3) Uani 1 1 d . . . . .
H3 H 0.422134 0.388589 0.065438 0.041 Uiso 1 1 calc R U . . .
O4 O 0.35293(17) 0.57079(11) 0.06100(8) 0.0342(3) Uani 1 1 d . . . . .
O1 O 0.58775(15) 0.16748(13) 0.26899(9) 0.0346(3) Uani 1 1 d . . . . .
O2 O 0.45813(17) -0.01848(12) 0.33045(9) 0.0375(3) Uani 1 1 d . . . . .
O6 O -0.03914(16) 0.19432(13) 0.17167(9) 0.0362(3) Uani 1 1 d . . . . .
O5 O 0.03785(18) 0.64999(13) 0.08050(9) 0.0437(4) Uani 1 1 d . . . . .
O7 O -0.26556(17) 0.39638(15) 0.37370(11) 0.0467(4) Uani 1 1 d . . . . .
C14 C 0.13624(19) 0.37582(16) 0.36468(11) 0.0215(3) Uani 1 1 d . U . . .
C9 C 0.1981(2) 0.24035(16) 0.38550(11) 0.0233(4) Uani 1 1 d . U . . .
C17 C 0.2912(2) 0.32245(16) 0.16605(11) 0.0217(3) Uani 1 1 d . U . . .
C7 C 0.2826(2) 0.18869(15) 0.22394(11) 0.0219(3) Uani 1 1 d . U . . .
H7 H 0.246063 0.147934 0.184315 0.026 Uiso 1 1 calc R U . . .
C15 C 0.0506(2) 0.41980(16) 0.27514(11) 0.0223(4) Uani 1 1 d . U . . .
H15 H -0.042676 0.499470 0.272815 0.027 Uiso 1 1 calc R U . . .
C16 C 0.1842(2) 0.43027(15) 0.18926(11) 0.0216(3) Uani 1 1 d . U . . .
C13 C 0.1580(2) 0.44668(17) 0.42098(11) 0.0253(4) Uani 1 1 d . U . . .
H13 H 0.116380 0.536633 0.406832 0.030 Uiso 1 1 calc R U . . .
C8 C 0.1503(2) 0.18979(16) 0.31286(11) 0.0232(4) Uani 1 1 d . U . . .
H8 H 0.126007 0.105146 0.340180 0.028 Uiso 1 1 calc R U . . .
C1 C 0.5934(2) 0.02392(16) 0.15700(12) 0.0262(4) Uani 1 1 d . U . . .
C10 C 0.2828(2) 0.17459(17) 0.46424(12) 0.0283(4) Uani 1 1 d . U . . .
H10 H 0.323809 0.084589 0.478877 0.034 Uiso 1 1 calc R U . . .
C18 C -0.0133(2) 0.29912(17) 0.28427(11) 0.0242(4) Uani 1 1 d . U . . .
C6 C 0.7065(2) 0.08242(18) 0.09137(13) 0.0309(4) Uani 1 1 d . U . . .
H6 H 0.729187 0.156178 0.097454 0.037 Uiso 1 1 calc R U . . .
C12 C 0.2437(2) 0.38041(18) 0.49931(12) 0.0315(4) Uani 1 1 d . U . . .
H12 H 0.260122 0.426638 0.537927 0.038 Uiso 1 1 calc R U . . .
C19 C -0.0789(2) 0.29500(19) 0.19601(12) 0.0294(4) Uani 1 1 d . U . . .
C11 C 0.3051(2) 0.24642(19) 0.52074(12) 0.0325(4) Uani 1 1 d . U . . .
H11 H 0.361986 0.203878 0.573621 0.039 Uiso 1 1 calc R U . . .
C21 C -0.1659(2) 0.2949(2) 0.36239(12) 0.0308(4) Uani 1 1 d . U . . .
C23 C 0.2032(3) 0.66652(17) 0.20522(12) 0.0338(4) Uani 1 1 d . U . . .
C2 C 0.5582(2) -0.08674(18) 0.14901(14) 0.0353(4) Uani 1 1 d . U . . .
H2 H 0.480635 -0.124239 0.193255 0.042 Uiso 1 1 calc R U . . .
C5 C 0.7853(2) 0.0282(2) 0.01616(14) 0.0385(5) Uani 1 1 d . U . . .
H5 H 0.859828 0.066966 -0.029612 0.046 Uiso 1 1 calc R U . . .
C22 C -0.1885(2) 0.1655(2) 0.41833(13) 0.0365(4) Uani 1 1 d . U . . .
H22A H -0.100666 0.124240 0.459257 0.055 Uiso 1 1 calc R U . . .
H22B H -0.181100 0.112379 0.376696 0.055 Uiso 1 1 calc R U . . .
H22C H -0.298428 0.176747 0.455059 0.055 Uiso 1 1 calc R U . . .
C3 C 0.6402(3) -0.1399(2) 0.07439(15) 0.0429(5) Uani 1 1 d . U . . .
H3A H 0.618768 -0.214150 0.068458 0.051 Uiso 1 1 calc R U . . .
C20 C -0.1961(3) 0.4166(2) 0.14601(15) 0.0444(5) Uani 1 1 d . U . . .
H20A H -0.129843 0.470849 0.102991 0.067 Uiso 1 1 calc R U . . .
H20B H -0.267713 0.462160 0.190907 0.067 Uiso 1 1 calc R U . . .
H20C H -0.265884 0.394975 0.112020 0.067 Uiso 1 1 calc R U . . .
C4 C 0.7531(3) -0.0835(2) 0.00912(15) 0.0445(5) Uani 1 1 d . U . . .
H4 H 0.808840 -0.120465 -0.040523 0.053 Uiso 1 1 calc R U . . .
C28 C 0.3474(3) 0.6264(2) 0.25142(15) 0.0454(5) Uani 1 1 d . U . . .
H28 H 0.438972 0.558493 0.238322 0.054 Uiso 1 1 calc R U . . .
C24 C 0.0642(3) 0.7672(2) 0.22343(15) 0.0495(6) Uani 1 1 d . U . . .
H24 H -0.032132 0.791965 0.192274 0.059 Uiso 1 1 calc R U . . .
C27 C 0.3522(4) 0.6895(3) 0.31746(18) 0.0669(8) Uani 1 1 d . U . . .
H27 H 0.447118 0.664158 0.349901 0.080 Uiso 1 1 calc R U . . .
C26 C 0.2138(5) 0.7913(3) 0.33480(19) 0.0767(9) Uani 1 1 d . U . . .
H26 H 0.217905 0.834176 0.378782 0.092 Uiso 1 1 calc R U . . .
C25 C 0.0727(5) 0.8299(3) 0.2893(2) 0.0720(8) Uani 1 1 d . U . . .
H25 H -0.018172 0.898372 0.302245 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 O1 1.4331(13) . ?
S1 O2 1.4410(13) . ?
S1 C1 1.7678(17) . ?
S1 C7 1.8195(16) . ?
S2 O5 1.4330(14) . ?
S2 O4 1.4514(13) . ?
S2 C16 1.7415(16) . ?
S2 C23 1.7638(19) . ?
O3 C17 1.3408(19) . ?
O3 H3 0.8200 . ?
O6 C19 1.212(2) . ?
O7 C21 1.215(2) . ?
C14 C13 1.379(2) . ?
C14 C9 1.400(2) . ?
C14 C15 1.522(2) . ?
C9 C10 1.388(2) . ?
C9 C8 1.522(2) . ?
C17 C16 1.351(2) . ?
C17 C7 1.509(2) . ?
C7 C8 1.552(2) . ?
C7 H7 0.9800 . ?
C15 C16 1.527(2) . ?
C15 C18 1.552(2) . ?
C15 H15 0.9800 . ?
C13 C12 1.388(2) . ?
C13 H13 0.9300 . ?
C8 C18 1.555(2) . ?
C8 H8 0.9800 . ?
C1 C6 1.383(3) . ?
C1 C2 1.393(3) . ?
C10 C11 1.391(3) . ?
C10 H10 0.9300 . ?
C18 C19 1.541(2) . ?
C18 C21 1.549(2) . ?
C6 C5 1.389(3) . ?
C6 H6 0.9300 . ?
C12 C11 1.385(3) . ?
C12 H12 0.9300 . ?
C19 C20 1.494(3) . ?
C11 H11 0.9300 . ?
C21 C22 1.492(3) . ?
C23 C28 1.385(3) . ?
C23 C24 1.387(3) . ?
C2 C3 1.381(3) . ?
C2 H2 0.9300 . ?
C5 C4 1.387(3) . ?
C5 H5 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C3 C4 1.369(3) . ?
C3 H3A 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C4 H4 0.9300 . ?
C28 C27 1.383(3) . ?
C28 H28 0.9300 . ?
C24 C25 1.387(3) . ?
C24 H24 0.9300 . ?
C27 C26 1.389(4) . ?
C27 H27 0.9300 . ?
C26 C25 1.359(4) . ?
C26 H26 0.9300 . ?
C25 H25 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
O1 S1 O2 119.62(8) . . ?
O1 S1 C1 109.40(8) . . ?
O2 S1 C1 107.29(8) . . ?
O1 S1 C7 109.27(7) . . ?
O2 S1 C7 104.64(8) . . ?
C1 S1 C7 105.72(7) . . ?
O5 S2 O4 117.95(8) . . ?
O5 S2 C16 109.74(8) . . ?
O4 S2 C16 107.43(7) . . ?
O5 S2 C23 108.15(9) . . ?
O4 S2 C23 108.43(9) . . ?
C16 S2 C23 104.29(8) . . ?
C17 O3 H3 109.5 . . ?
C13 C14 C9 121.28(15) . . ?
C13 C14 C15 130.57(15) . . ?
C9 C14 C15 108.15(14) . . ?
C10 C9 C14 120.10(15) . . ?
C10 C9 C8 130.74(15) . . ?
C14 C9 C8 109.13(13) . . ?
O3 C17 C16 127.61(15) . . ?
O3 C17 C7 111.17(13) . . ?
C16 C17 C7 121.19(15) . . ?
C17 C7 C8 113.63(13) . . ?
C17 C7 S1 111.22(11) . . ?
C8 C7 S1 110.66(11) . . ?
C17 C7 H7 107.0 . . ?
C8 C7 H7 107.0 . . ?
S1 C7 H7 107.0 . . ?
C14 C15 C16 110.17(13) . . ?
C14 C15 C18 99.81(13) . . ?
C16 C15 C18 107.77(13) . . ?
C14 C15 H15 112.8 . . ?
C16 C15 H15 112.8 . . ?
C18 C15 H15 112.8 . . ?
C17 C16 C15 120.67(15) . . ?
C17 C16 S2 121.37(13) . . ?
C15 C16 S2 117.95(11) . . ?
C14 C13 C12 118.34(16) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
C9 C8 C7 113.19(13) . . ?
C9 C8 C18 99.80(13) . . ?
C7 C8 C18 107.44(13) . . ?
C9 C8 H8 111.9 . . ?
C7 C8 H8 111.9 . . ?
C18 C8 H8 111.9 . . ?
C6 C1 C2 121.55(17) . . ?
C6 C1 S1 119.96(14) . . ?
C2 C1 S1 118.48(14) . . ?
C9 C10 C11 118.48(16) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 H10 120.8 . . ?
C19 C18 C21 105.36(13) . . ?
C19 C18 C15 115.56(14) . . ?
C21 C18 C15 109.59(13) . . ?
C19 C18 C8 114.48(14) . . ?
C21 C18 C8 112.38(14) . . ?
C15 C18 C8 99.61(12) . . ?
C1 C6 C5 118.33(18) . . ?
C1 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
C11 C12 C13 120.92(16) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
O6 C19 C20 122.78(16) . . ?
O6 C19 C18 119.72(16) . . ?
C20 C19 C18 117.45(16) . . ?
C12 C11 C10 120.89(16) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
O7 C21 C22 122.55(17) . . ?
O7 C21 C18 119.06(17) . . ?
C22 C21 C18 118.34(16) . . ?
C28 C23 C24 122.10(19) . . ?
C28 C23 S2 119.12(15) . . ?
C24 C23 S2 118.76(17) . . ?
C3 C2 C1 118.97(19) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C4 C5 C6 120.20(19) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 H3A 119.9 . . ?
C2 C3 H3A 119.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C3 C4 C5 120.76(19) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C27 C28 C23 118.6(2) . . ?
C27 C28 H28 120.7 . . ?
C23 C28 H28 120.7 . . ?
C25 C24 C23 118.3(3) . . ?
C25 C24 H24 120.8 . . ?
C23 C24 H24 120.8 . . ?
C28 C27 C26 119.3(3) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C25 C26 C27 121.8(2) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?

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
C13 C14 C9 C10 0.2(2) . . . . ?
C15 C14 C9 C10 179.88(14) . . . . ?
C13 C14 C9 C8 178.34(14) . . . . ?
C15 C14 C9 C8 -1.96(18) . . . . ?
O3 C17 C7 C8 178.49(12) . . . . ?
C16 C17 C7 C8 -3.6(2) . . . . ?
O3 C17 C7 S1 52.82(15) . . . . ?
C16 C17 C7 S1 -129.26(14) . . . . ?
O1 S1 C7 C17 34.30(13) . . . . ?
O2 S1 C7 C17 163.54(11) . . . . ?
C1 S1 C7 C17 -83.34(12) . . . . ?
O1 S1 C7 C8 -93.00(12) . . . . ?
O2 S1 C7 C8 36.23(13) . . . . ?
C1 S1 C7 C8 149.36(11) . . . . ?
C13 C14 C15 C16 96.8(2) . . . . ?
C9 C14 C15 C16 -82.83(16) . . . . ?
C13 C14 C15 C18 -150.00(17) . . . . ?
C9 C14 C15 C18 30.34(16) . . . . ?
O3 C17 C16 C15 177.42(14) . . . . ?
C7 C17 C16 C15 -0.1(2) . . . . ?
O3 C17 C16 S2 -2.3(2) . . . . ?
C7 C17 C16 S2 -179.83(11) . . . . ?
C14 C15 C16 C17 73.03(18) . . . . ?
C18 C15 C16 C17 -34.93(19) . . . . ?
C14 C15 C16 S2 -107.25(14) . . . . ?
C18 C15 C16 S2 144.79(11) . . . . ?
O5 S2 C16 C17 115.08(14) . . . . ?
O4 S2 C16 C17 -14.32(16) . . . . ?
C23 S2 C16 C17 -129.27(14) . . . . ?
O5 S2 C16 C15 -64.64(13) . . . . ?
O4 S2 C16 C15 165.97(11) . . . . ?
C23 S2 C16 C15 51.02(14) . . . . ?
C9 C14 C13 C12 0.2(2) . . . . ?
C15 C14 C13 C12 -179.46(16) . . . . ?
C10 C9 C8 C7 -95.4(2) . . . . ?
C14 C9 C8 C7 86.70(16) . . . . ?
C10 C9 C8 C18 150.71(18) . . . . ?
C14 C9 C8 C18 -27.19(16) . . . . ?
C17 C7 C8 C9 -66.96(17) . . . . ?
S1 C7 C8 C9 59.00(16) . . . . ?
C17 C7 C8 C18 42.22(17) . . . . ?
S1 C7 C8 C18 168.19(10) . . . . ?
O1 S1 C1 C6 -19.89(16) . . . . ?
O2 S1 C1 C6 -151.08(13) . . . . ?
C7 S1 C1 C6 97.66(14) . . . . ?
O1 S1 C1 C2 159.07(13) . . . . ?
O2 S1 C1 C2 27.89(16) . . . . ?
C7 S1 C1 C2 -83.37(15) . . . . ?
C14 C9 C10 C11 -0.4(2) . . . . ?
C8 C9 C10 C11 -178.09(16) . . . . ?
C14 C15 C18 C19 -168.74(13) . . . . ?
C16 C15 C18 C19 -53.73(17) . . . . ?
C14 C15 C18 C21 72.45(15) . . . . ?
C16 C15 C18 C21 -172.53(13) . . . . ?
C14 C15 C18 C8 -45.59(14) . . . . ?
C16 C15 C18 C8 69.43(14) . . . . ?
C9 C8 C18 C19 168.25(14) . . . . ?
C7 C8 C18 C19 50.01(18) . . . . ?
C9 C8 C18 C21 -71.60(15) . . . . ?
C7 C8 C18 C21 170.16(13) . . . . ?
C9 C8 C18 C15 44.34(14) . . . . ?
C7 C8 C18 C15 -73.90(14) . . . . ?
C2 C1 C6 C5 0.1(2) . . . . ?
S1 C1 C6 C5 179.05(12) . . . . ?
C14 C13 C12 C11 -0.3(3) . . . . ?
C21 C18 C19 O6 -101.98(18) . . . . ?
C15 C18 C19 O6 136.90(17) . . . . ?
C8 C18 C19 O6 22.0(2) . . . . ?
C21 C18 C19 C20 75.7(2) . . . . ?
C15 C18 C19 C20 -45.5(2) . . . . ?
C8 C18 C19 C20 -160.36(16) . . . . ?
C13 C12 C11 C10 0.1(3) . . . . ?
C9 C10 C11 C12 0.2(3) . . . . ?
C19 C18 C21 O7 -90.22(19) . . . . ?
C15 C18 C21 O7 34.7(2) . . . . ?
C8 C18 C21 O7 144.49(16) . . . . ?
C19 C18 C21 C22 87.34(18) . . . . ?
C15 C18 C21 C22 -147.72(15) . . . . ?
C8 C18 C21 C22 -38.0(2) . . . . ?
O5 S2 C23 C28 -176.13(15) . . . . ?
O4 S2 C23 C28 -47.14(17) . . . . ?
C16 S2 C23 C28 67.11(16) . . . . ?
O5 S2 C23 C24 5.33(18) . . . . ?
O4 S2 C23 C24 134.31(15) . . . . ?
C16 S2 C23 C24 -111.44(16) . . . . ?
C6 C1 C2 C3 0.9(3) . . . . ?
S1 C1 C2 C3 -178.06(14) . . . . ?
C1 C6 C5 C4 -1.4(3) . . . . ?
C1 C2 C3 C4 -0.6(3) . . . . ?
C2 C3 C4 C5 -0.8(3) . . . . ?
C6 C5 C4 C3 1.8(3) . . . . ?
C24 C23 C28 C27 -0.2(3) . . . . ?
S2 C23 C28 C27 -178.73(16) . . . . ?
C28 C23 C24 C25 0.9(3) . . . . ?
S2 C23 C24 C25 179.37(16) . . . . ?
C23 C28 C27 C26 -0.5(3) . . . . ?
C28 C27 C26 C25 0.6(4) . . . . ?
C27 C26 C25 C24 0.0(4) . . . . ?
C23 C24 C25 C26 -0.7(3) . . . . ?

_refine_diff_density_max         0.316
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.045

####################################################################### 
# 
# 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_k11109-myc-e(chvb90)_auto
_database_code_depnum_ccdc_archive 'CCDC 2244551'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2023-02-25 deposited with the CCDC.	2025-08-11 downloaded from the CCDC.
;
_audit_creation_date             2022-09-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H28 O7 S2'
_chemical_formula_sum            'C38 H28 O7 S2'
_chemical_formula_weight         660.72
_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'
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      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                   9.2954(2)
_cell_length_b                   12.1523(2)
_cell_length_c                   14.4951(3)
_cell_angle_alpha                108.412(2)
_cell_angle_beta                 97.946(2)
_cell_angle_gamma                92.222(2)
_cell_volume                     1532.71(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20557
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      26.9620
_cell_measurement_theta_min      1.9100
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.914
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73194
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            34663
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.110
_diffrn_reflns_theta_min         1.773
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00 100.00   0.50    4.13    --   10.60  82.00 -60.00  234
  2  ω    -79.00 100.00   0.50    4.13    --   10.60   0.00-120.00  358
  3  ω    -17.00 100.00   0.50    4.13    --   10.60  82.00 150.00  234
  4  ω    -15.00 100.00   0.50    4.13    --   10.60  77.00-150.00  230
  5  ω    -17.00  90.00   0.50    4.13    --   10.60  82.00  90.00  214
  6  ω      0.00  82.00   0.50    4.13    --   10.60  82.00   0.00  164
  7  ω    -78.00  37.00   0.50    4.13    --   10.60 -82.00 160.88  230
  8  ω    -72.00 -20.00   0.50    4.13    --   10.60   0.00-120.00  104
  9  ω     -7.00  85.00   0.50    4.13    --   10.60  82.00 -30.00  184
 10  ω     19.00  45.00   0.50    4.13    --   10.60  57.00-180.00   52
 11  ω     62.00  99.00   0.50    4.13    --   10.60  57.00-180.00   74
 12  ω     -8.00  36.00   0.50    4.13    --   10.60  82.00-120.00   88
 13  ω     57.00  83.00   0.50    4.13    --   10.60  82.00-120.00   52
 14  ω     26.00  69.00   0.50    4.13    --   10.60  82.00 -90.00   86
 15  ω    -20.00   9.00   0.50    4.13    --  -10.90 -82.00  60.00   58
 16  ω    -42.00   4.00   0.50    4.13    --  -10.90 -82.00  90.00   92
 17  ω    -99.00 -47.00   0.50    4.13    --  -10.90 -82.00  60.00  104
 18  ω    -10.00  16.00   0.50    4.13    --  -10.90 -82.00 -60.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II 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      0.0625306000
_diffrn_orient_matrix_UB_12      0.0384128000
_diffrn_orient_matrix_UB_13      0.0255407000
_diffrn_orient_matrix_UB_21      0.0347954000
_diffrn_orient_matrix_UB_22      -0.0197652000
_diffrn_orient_matrix_UB_23      -0.0421238000
_diffrn_orient_matrix_UB_31      -0.0293503000
_diffrn_orient_matrix_UB_32      0.0441295000
_diffrn_orient_matrix_UB_33      -0.0173737000
_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              'Rigaku (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5442
_reflns_number_total             6416
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         6416
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0385
_refine_ls_restrained_S_all      1.062
_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)+(0.0532P)²+0.6048P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1046
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3A), C11(H11), C10(H10)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C5(H5), C6(H6), C7(H7), C20(H20), C38(H38), C22(H22), C30(H30),
 C28(H28), C26(H26), C32(H32), C23(H23), C34(H34), C19(H19), C31(H31), C37(H37),
  C29(H29), C36(H36), C25(H25), C24(H24), C16(H16), C35(H35), C18(H18), C17(H17)
2.c Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_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 0.17052(4) 0.71734(3) 0.51093(3) 0.02167(11) Uani 1 1 d . . . . .
S2 S -0.04681(4) 0.42978(3) 0.16134(3) 0.02156(11) Uani 1 1 d . . . . .
O6 O 0.42382(13) 0.55186(10) 0.21869(8) 0.0260(3) Uani 1 1 d . . . . .
O3 O 0.11323(13) 0.46775(10) 0.36153(8) 0.0250(3) Uani 1 1 d . . . . .
H3 H 0.092532 0.492776 0.418699 0.037 Uiso 1 1 calc R U . . .
O5 O -0.06424(13) 0.42605(10) 0.06028(8) 0.0273(3) Uani 1 1 d . . . . .
O1 O 0.12940(13) 0.83451(10) 0.53842(8) 0.0290(3) Uani 1 1 d . . . . .
O4 O -0.15765(12) 0.47109(10) 0.21985(9) 0.0281(3) Uani 1 1 d . . . . .
O7 O 0.29122(14) 0.90429(10) 0.24196(9) 0.0290(3) Uani 1 1 d . . . . .
O2 O 0.08232(13) 0.62811(11) 0.53018(8) 0.0281(3) Uani 1 1 d . . . . .
C3 C 0.19391(16) 0.76285(13) 0.33494(11) 0.0184(3) Uani 1 1 d . . . . .
H3A H 0.247658 0.836673 0.381560 0.022 Uiso 1 1 calc R U . . .
C1 C 0.13795(16) 0.55768(13) 0.32906(11) 0.0198(3) Uani 1 1 d . . . . .
C4 C 0.04671(17) 0.78233(13) 0.28493(11) 0.0201(3) Uani 1 1 d . . . . .
C9 C 0.01561(17) 0.69746(13) 0.19250(11) 0.0198(3) Uani 1 1 d . . . . .
C14 C 0.41124(17) 0.65260(14) 0.26621(11) 0.0203(3) Uani 1 1 d . . . . .
C12 C 0.27052(17) 0.70861(13) 0.24375(11) 0.0183(3) Uani 1 1 d . . . . .
C13 C 0.30537(17) 0.80364(14) 0.19698(12) 0.0214(3) Uani 1 1 d . . . . .
C2 C 0.17326(17) 0.67057(13) 0.38391(11) 0.0192(3) Uani 1 1 d . . . . .
C11 C 0.12447(16) 0.51849(13) 0.21876(11) 0.0189(3) Uani 1 1 d . . . . .
H11 H 0.205262 0.467951 0.200342 0.023 Uiso 1 1 calc R U . . .
C27 C 0.34753(18) 0.71962(14) 0.57382(11) 0.0215(3) Uani 1 1 d . . . . .
C8 C -0.11364(18) 0.69414(15) 0.13032(12) 0.0241(3) Uani 1 1 d . . . . .
H8 H -0.136117 0.635990 0.067459 0.029 Uiso 1 1 calc R U . . .
C10 C 0.14048(16) 0.62026(13) 0.17661(11) 0.0187(3) Uani 1 1 d . . . . .
H10 H 0.154507 0.592073 0.106033 0.022 Uiso 1 1 calc R U . . .
C33 C -0.01176(18) 0.28801(14) 0.16236(12) 0.0240(4) Uani 1 1 d . . . . .
C21 C 0.53223(17) 0.71991(15) 0.34505(12) 0.0232(3) Uani 1 1 d . . . . .
C5 C -0.04818(18) 0.86513(14) 0.31739(12) 0.0241(3) Uani 1 1 d . . . . .
H5 H -0.026347 0.922514 0.380686 0.029 Uiso 1 1 calc R U . . .
C15 C 0.35624(18) 0.77318(14) 0.09941(12) 0.0240(3) Uani 1 1 d . . . . .
C6 C -0.17704(19) 0.86223(15) 0.25468(13) 0.0280(4) Uani 1 1 d . . . . .
H6 H -0.243965 0.918713 0.275330 0.034 Uiso 1 1 calc R U . . .
C7 C -0.20914(19) 0.77812(16) 0.16252(13) 0.0287(4) Uani 1 1 d . . . . .
H7 H -0.297583 0.777883 0.120826 0.034 Uiso 1 1 calc R U . . .
C20 C 0.38862(18) 0.66249(15) 0.04629(12) 0.0270(4) Uani 1 1 d . . . . .
H20 H 0.377957 0.600188 0.071891 0.032 Uiso 1 1 calc R U . . .
C38 C 0.0680(2) 0.22174(15) 0.09485(13) 0.0299(4) Uani 1 1 d . . . . .
H38 H 0.103247 0.251693 0.048286 0.036 Uiso 1 1 calc R U . . .
C22 C 0.53978(18) 0.83968(15) 0.39328(12) 0.0271(4) Uani 1 1 d . . . . .
H22 H 0.465059 0.883896 0.375690 0.033 Uiso 1 1 calc R U . . .
C30 C 0.6191(2) 0.72207(16) 0.67863(13) 0.0312(4) Uani 1 1 d . . . . .
H30 H 0.713196 0.722729 0.714135 0.037 Uiso 1 1 calc R U . . .
C28 C 0.4290(2) 0.82491(15) 0.62289(13) 0.0294(4) Uani 1 1 d . . . . .
H28 H 0.392141 0.895908 0.620393 0.035 Uiso 1 1 calc R U . . .
C26 C 0.64554(19) 0.65736(16) 0.37009(14) 0.0314(4) Uani 1 1 d . . . . .
H26 H 0.644541 0.576508 0.335718 0.038 Uiso 1 1 calc R U . . .
C32 C 0.3998(2) 0.61568(15) 0.57741(13) 0.0321(4) Uani 1 1 d . . . . .
H32 H 0.342573 0.543953 0.544210 0.039 Uiso 1 1 calc R U . . .
C23 C 0.65582(19) 0.89426(17) 0.46667(13) 0.0339(4) Uani 1 1 d . . . . .
H23 H 0.660800 0.975912 0.498852 0.041 Uiso 1 1 calc R U . . .
C34 C -0.0664(2) 0.24537(15) 0.22993(13) 0.0322(4) Uani 1 1 d . . . . .
H34 H -0.121736 0.291629 0.275718 0.039 Uiso 1 1 calc R U . . .
C19 C 0.4362(2) 0.64220(18) -0.04347(13) 0.0356(4) Uani 1 1 d . . . . .
H19 H 0.459240 0.566439 -0.078665 0.043 Uiso 1 1 calc R U . . .
C31 C 0.5363(2) 0.61764(16) 0.62995(14) 0.0350(4) Uani 1 1 d . . . . .
H31 H 0.573496 0.546787 0.632602 0.042 Uiso 1 1 calc R U . . .
C37 C 0.0960(2) 0.11084(16) 0.09590(14) 0.0362(4) Uani 1 1 d . . . . .
H37 H 0.152458 0.064836 0.050799 0.043 Uiso 1 1 calc R U . . .
C29 C 0.5656(2) 0.82503(16) 0.67580(14) 0.0342(4) Uani 1 1 d . . . . .
H29 H 0.622299 0.896687 0.710229 0.041 Uiso 1 1 calc R U . . .
C36 C 0.0414(2) 0.06724(16) 0.16290(14) 0.0376(5) Uani 1 1 d . . . . .
H36 H 0.059291 -0.009200 0.162867 0.045 Uiso 1 1 calc R U . . .
C25 C 0.7594(2) 0.71300(19) 0.44492(15) 0.0397(5) Uani 1 1 d . . . . .
H25 H 0.834584 0.669454 0.462927 0.048 Uiso 1 1 calc R U . . .
C24 C 0.7646(2) 0.83050(19) 0.49339(14) 0.0381(5) Uani 1 1 d . . . . .
H24 H 0.842622 0.867859 0.545070 0.046 Uiso 1 1 calc R U . . .
C16 C 0.3718(2) 0.86303(17) 0.05974(15) 0.0406(5) Uani 1 1 d . . . . .
H16 H 0.350544 0.939364 0.094886 0.049 Uiso 1 1 calc R U . . .
C35 C -0.0386(2) 0.13394(16) 0.22934(14) 0.0384(5) Uani 1 1 d . . . . .
H35 H -0.075065 0.103457 0.275208 0.046 Uiso 1 1 calc R U . . .
C18 C 0.4503(3) 0.7313(2) -0.08192(15) 0.0484(6) Uani 1 1 d . . . . .
H18 H 0.482182 0.717051 -0.143826 0.058 Uiso 1 1 calc R U . . .
C17 C 0.4180(3) 0.8412(2) -0.03049(16) 0.0564(7) Uani 1 1 d . . . . .
H17 H 0.427614 0.902662 -0.057228 0.068 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 O1 1.4346(12) . ?
S1 O2 1.4531(12) . ?
S1 C2 1.7512(15) . ?
S1 C27 1.7621(16) . ?
S2 O5 1.4375(12) . ?
S2 O4 1.4302(12) . ?
S2 C11 1.8230(15) . ?
S2 C33 1.7700(17) . ?
O6 C14 1.2196(19) . ?
O3 H3 0.8400 . ?
O3 C1 1.3431(19) . ?
O7 C13 1.2127(19) . ?
C3 H3A 1.0000 . ?
C3 C4 1.521(2) . ?
C3 C12 1.560(2) . ?
C3 C2 1.524(2) . ?
C1 C2 1.351(2) . ?
C1 C11 1.503(2) . ?
C4 C9 1.393(2) . ?
C4 C5 1.377(2) . ?
C9 C8 1.390(2) . ?
C9 C10 1.517(2) . ?
C14 C12 1.540(2) . ?
C14 C21 1.491(2) . ?
C12 C13 1.557(2) . ?
C12 C10 1.573(2) . ?
C13 C15 1.493(2) . ?
C11 H11 1.0000 . ?
C11 C10 1.553(2) . ?
C27 C28 1.385(2) . ?
C27 C32 1.384(2) . ?
C8 H8 0.9500 . ?
C8 C7 1.390(2) . ?
C10 H10 1.0000 . ?
C33 C38 1.380(2) . ?
C33 C34 1.387(2) . ?
C21 C22 1.396(2) . ?
C21 C26 1.396(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(2) . ?
C15 C20 1.391(2) . ?
C15 C16 1.397(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(3) . ?
C7 H7 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.384(2) . ?
C38 H38 0.9500 . ?
C38 C37 1.387(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.382(3) . ?
C30 C29 1.375(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.385(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.382(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.375(3) . ?
C31 H31 0.9500 . ?
C37 H37 0.9500 . ?
C37 C36 1.386(3) . ?
C29 H29 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.374(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.373(3) . ?
C24 H24 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.382(3) . ?
C35 H35 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.376(3) . ?
C17 H17 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 O2 119.27(8) . . ?
O1 S1 C2 107.65(7) . . ?
O1 S1 C27 107.80(7) . . ?
O2 S1 C2 106.57(7) . . ?
O2 S1 C27 105.98(7) . . ?
C2 S1 C27 109.32(7) . . ?
O5 S2 C11 104.70(7) . . ?
O5 S2 C33 106.84(7) . . ?
O4 S2 O5 120.46(7) . . ?
O4 S2 C11 109.49(7) . . ?
O4 S2 C33 109.38(8) . . ?
C33 S2 C11 104.84(7) . . ?
C1 O3 H3 109.5 . . ?
C4 C3 H3A 112.6 . . ?
C4 C3 C12 100.80(12) . . ?
C4 C3 C2 109.40(12) . . ?
C12 C3 H3A 112.6 . . ?
C2 C3 H3A 112.6 . . ?
C2 C3 C12 108.00(12) . . ?
O3 C1 C2 127.31(14) . . ?
O3 C1 C11 111.40(13) . . ?
C2 C1 C11 121.27(14) . . ?
C9 C4 C3 107.94(13) . . ?
C5 C4 C3 130.54(14) . . ?
C5 C4 C9 121.53(15) . . ?
C4 C9 C10 109.64(13) . . ?
C8 C9 C4 120.38(15) . . ?
C8 C9 C10 129.97(15) . . ?
O6 C14 C12 119.48(14) . . ?
O6 C14 C21 119.63(15) . . ?
C21 C14 C12 120.89(13) . . ?
C3 C12 C10 98.34(11) . . ?
C14 C12 C3 114.41(12) . . ?
C14 C12 C13 109.22(12) . . ?
C14 C12 C10 114.72(12) . . ?
C13 C12 C3 109.44(12) . . ?
C13 C12 C10 110.27(12) . . ?
O7 C13 C12 118.50(14) . . ?
O7 C13 C15 120.07(15) . . ?
C15 C13 C12 121.44(13) . . ?
C3 C2 S1 118.02(11) . . ?
C1 C2 S1 120.69(12) . . ?
C1 C2 C3 120.66(13) . . ?
S2 C11 H11 107.3 . . ?
C1 C11 S2 110.81(11) . . ?
C1 C11 H11 107.3 . . ?
C1 C11 C10 113.56(12) . . ?
C10 C11 S2 110.23(10) . . ?
C10 C11 H11 107.3 . . ?
C28 C27 S1 119.89(13) . . ?
C32 C27 S1 118.99(12) . . ?
C32 C27 C28 121.04(16) . . ?
C9 C8 H8 120.9 . . ?
C9 C8 C7 118.26(16) . . ?
C7 C8 H8 120.9 . . ?
C9 C10 C12 100.04(12) . . ?
C9 C10 C11 112.07(12) . . ?
C9 C10 H10 112.0 . . ?
C12 C10 H10 112.0 . . ?
C11 C10 C12 108.07(12) . . ?
C11 C10 H10 112.0 . . ?
C38 C33 S2 119.10(13) . . ?
C38 C33 C34 121.45(16) . . ?
C34 C33 S2 119.45(14) . . ?
C22 C21 C14 124.45(15) . . ?
C22 C21 C26 118.86(16) . . ?
C26 C21 C14 116.69(15) . . ?
C4 C5 H5 121.0 . . ?
C4 C5 C6 118.00(16) . . ?
C6 C5 H5 121.0 . . ?
C20 C15 C13 124.52(15) . . ?
C20 C15 C16 118.51(16) . . ?
C16 C15 C13 116.98(16) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 120.96(16) . . ?
C7 C6 H6 119.5 . . ?
C8 C7 H7 119.6 . . ?
C6 C7 C8 120.87(16) . . ?
C6 C7 H7 119.6 . . ?
C15 C20 H20 119.7 . . ?
C19 C20 C15 120.65(17) . . ?
C19 C20 H20 119.7 . . ?
C33 C38 H38 120.4 . . ?
C33 C38 C37 119.10(17) . . ?
C37 C38 H38 120.4 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.20(17) . . ?
C23 C22 H22 119.9 . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.15(17) . . ?
C27 C28 H28 120.5 . . ?
C27 C28 C29 118.93(16) . . ?
C29 C28 H28 120.5 . . ?
C21 C26 H26 119.9 . . ?
C25 C26 C21 120.10(18) . . ?
C25 C26 H26 119.9 . . ?
C27 C32 H32 120.4 . . ?
C31 C32 C27 119.11(16) . . ?
C31 C32 H32 120.4 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.36(18) . . ?
C24 C23 H23 119.8 . . ?
C33 C34 H34 120.7 . . ?
C35 C34 C33 118.68(17) . . ?
C35 C34 H34 120.7 . . ?
C20 C19 H19 119.9 . . ?
C18 C19 C20 120.23(19) . . ?
C18 C19 H19 119.9 . . ?
C30 C31 C32 120.37(17) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C38 C37 H37 120.1 . . ?
C36 C37 C38 119.88(18) . . ?
C36 C37 H37 120.1 . . ?
C30 C29 C28 120.38(16) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C37 C36 H36 119.8 . . ?
C35 C36 C37 120.39(17) . . ?
C35 C36 H36 119.8 . . ?
C26 C25 H25 119.7 . . ?
C24 C25 C26 120.67(18) . . ?
C24 C25 H25 119.7 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.74(17) . . ?
C25 C24 H24 120.1 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.21(19) . . ?
C17 C16 H16 119.9 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.48(18) . . ?
C36 C35 H35 119.8 . . ?
C19 C18 H18 120.1 . . ?
C19 C18 C17 119.83(19) . . ?
C17 C18 H18 120.1 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.6(2) . . ?
C18 C17 H17 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C27 C28 C29 177.03(14) . . . . ?
S1 C27 C32 C31 -177.48(14) . . . . ?
S2 C11 C10 C9 58.52(14) . . . . ?
S2 C11 C10 C12 167.80(10) . . . . ?
S2 C33 C38 C37 179.74(13) . . . . ?
S2 C33 C34 C35 179.64(14) . . . . ?
O6 C14 C12 C3 125.92(15) . . . . ?
O6 C14 C12 C13 -111.03(16) . . . . ?
O6 C14 C12 C10 13.3(2) . . . . ?
O6 C14 C21 C22 169.58(16) . . . . ?
O6 C14 C21 C26 -9.4(2) . . . . ?
O3 C1 C2 S1 -7.7(2) . . . . ?
O3 C1 C2 C3 -178.39(14) . . . . ?
O3 C1 C11 S2 50.95(15) . . . . ?
O3 C1 C11 C10 175.64(13) . . . . ?
O5 S2 C11 C1 164.49(11) . . . . ?
O5 S2 C11 C10 37.93(12) . . . . ?
O5 S2 C33 C38 34.50(15) . . . . ?
O5 S2 C33 C34 -144.69(14) . . . . ?
O1 S1 C2 C3 23.39(14) . . . . ?
O1 S1 C2 C1 -147.57(13) . . . . ?
O1 S1 C27 C28 -10.95(16) . . . . ?
O1 S1 C27 C32 165.77(14) . . . . ?
O4 S2 C11 C1 34.04(13) . . . . ?
O4 S2 C11 C10 -92.53(11) . . . . ?
O4 S2 C33 C38 166.41(13) . . . . ?
O4 S2 C33 C34 -12.79(16) . . . . ?
O7 C13 C15 C20 173.87(16) . . . . ?
O7 C13 C15 C16 -6.1(2) . . . . ?
O2 S1 C2 C3 152.44(12) . . . . ?
O2 S1 C2 C1 -18.52(15) . . . . ?
O2 S1 C27 C28 -139.71(14) . . . . ?
O2 S1 C27 C32 37.00(16) . . . . ?
C3 C4 C9 C8 179.75(14) . . . . ?
C3 C4 C9 C10 -0.98(17) . . . . ?
C3 C4 C5 C6 179.74(15) . . . . ?
C3 C12 C13 O7 10.66(19) . . . . ?
C3 C12 C13 C15 -169.79(13) . . . . ?
C3 C12 C10 C9 43.98(13) . . . . ?
C3 C12 C10 C11 -73.35(14) . . . . ?
C1 C11 C10 C9 -66.48(16) . . . . ?
C1 C11 C10 C12 42.79(17) . . . . ?
C4 C3 C12 C14 -166.98(12) . . . . ?
C4 C3 C12 C13 70.10(14) . . . . ?
C4 C3 C12 C10 -44.93(13) . . . . ?
C4 C3 C2 S1 -99.89(13) . . . . ?
C4 C3 C2 C1 71.07(18) . . . . ?
C4 C9 C8 C7 0.7(2) . . . . ?
C4 C9 C10 C12 -27.97(15) . . . . ?
C4 C9 C10 C11 86.34(15) . . . . ?
C4 C5 C6 C7 0.3(2) . . . . ?
C9 C4 C5 C6 -0.3(2) . . . . ?
C9 C8 C7 C6 -0.7(2) . . . . ?
C14 C12 C13 O7 -115.29(16) . . . . ?
C14 C12 C13 C15 64.25(18) . . . . ?
C14 C12 C10 C9 165.80(12) . . . . ?
C14 C12 C10 C11 48.47(16) . . . . ?
C14 C21 C22 C23 179.10(16) . . . . ?
C14 C21 C26 C25 -177.81(16) . . . . ?
C12 C3 C4 C9 29.87(15) . . . . ?
C12 C3 C4 C5 -150.16(16) . . . . ?
C12 C3 C2 S1 151.24(11) . . . . ?
C12 C3 C2 C1 -37.80(19) . . . . ?
C12 C14 C21 C22 -10.3(2) . . . . ?
C12 C14 C21 C26 170.70(14) . . . . ?
C12 C13 C15 C20 -5.7(2) . . . . ?
C12 C13 C15 C16 174.33(16) . . . . ?
C13 C12 C10 C9 -70.40(14) . . . . ?
C13 C12 C10 C11 172.27(12) . . . . ?
C13 C15 C20 C19 -179.53(16) . . . . ?
C13 C15 C16 C17 -179.8(2) . . . . ?
C2 S1 C27 C28 105.79(14) . . . . ?
C2 S1 C27 C32 -77.49(15) . . . . ?
C2 C3 C4 C9 -83.75(15) . . . . ?
C2 C3 C4 C5 96.22(19) . . . . ?
C2 C3 C12 C14 -52.29(16) . . . . ?
C2 C3 C12 C13 -175.22(12) . . . . ?
C2 C3 C12 C10 69.75(14) . . . . ?
C2 C1 C11 S2 -130.05(14) . . . . ?
C2 C1 C11 C10 -5.4(2) . . . . ?
C11 S2 C33 C38 -76.26(15) . . . . ?
C11 S2 C33 C34 104.55(15) . . . . ?
C11 C1 C2 S1 173.49(11) . . . . ?
C11 C1 C2 C3 2.8(2) . . . . ?
C27 S1 C2 C3 -93.44(13) . . . . ?
C27 S1 C2 C1 95.60(14) . . . . ?
C27 C28 C29 C30 0.5(3) . . . . ?
C27 C32 C31 C30 0.3(3) . . . . ?
C8 C9 C10 C12 151.20(16) . . . . ?
C8 C9 C10 C11 -94.49(19) . . . . ?
C10 C9 C8 C7 -178.39(15) . . . . ?
C10 C12 C13 O7 117.78(15) . . . . ?
C10 C12 C13 C15 -62.68(18) . . . . ?
C33 S2 C11 C1 -83.22(12) . . . . ?
C33 S2 C11 C10 150.22(11) . . . . ?
C33 C38 C37 C36 1.3(3) . . . . ?
C33 C34 C35 C36 -0.1(3) . . . . ?
C21 C14 C12 C3 -54.19(18) . . . . ?
C21 C14 C12 C13 68.86(17) . . . . ?
C21 C14 C12 C10 -166.78(13) . . . . ?
C21 C22 C23 C24 -0.5(3) . . . . ?
C21 C26 C25 C24 -1.9(3) . . . . ?
C5 C4 C9 C8 -0.2(2) . . . . ?
C5 C4 C9 C10 179.04(14) . . . . ?
C5 C6 C7 C8 0.2(3) . . . . ?
C15 C20 C19 C18 -0.8(3) . . . . ?
C15 C16 C17 C18 -0.5(4) . . . . ?
C20 C15 C16 C17 0.2(3) . . . . ?
C20 C19 C18 C17 0.5(3) . . . . ?
C38 C33 C34 C35 0.5(3) . . . . ?
C38 C37 C36 C35 -1.0(3) . . . . ?
C22 C21 C26 C25 3.1(3) . . . . ?
C22 C23 C24 C25 1.8(3) . . . . ?
C28 C27 C32 C31 -0.8(3) . . . . ?
C26 C21 C22 C23 -1.9(2) . . . . ?
C26 C25 C24 C23 -0.6(3) . . . . ?
C32 C27 C28 C29 0.4(3) . . . . ?
C34 C33 C38 C37 -1.1(3) . . . . ?
C19 C18 C17 C16 0.1(4) . . . . ?
C31 C30 C29 C28 -1.0(3) . . . . ?
C37 C36 C35 C34 0.4(3) . . . . ?
C29 C30 C31 C32 0.5(3) . . . . ?
C16 C15 C20 C19 0.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.258
_oxdiff_exptl_absorpt_empirical_full_min 0.707
####################################################################### 
# 
# 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_k11202-myc-d(chv1221)_auto
_database_code_depnum_ccdc_archive 'CCDC 2244549'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2023-02-25 deposited with the CCDC.	2025-08-11 downloaded from the CCDC.
;
_audit_creation_date             2023-02-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H22 O5 S2'
_chemical_formula_sum            'C30 H22 O5 S2'
_chemical_formula_weight         526.59
_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'
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.4096(4)
_cell_length_b                   10.74290(10)
_cell_length_c                   19.3018(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.0390(10)
_cell_angle_gamma                90
_cell_volume                     5033.42(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    51883
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.0000
_cell_measurement_theta_min      2.0630
_shelx_estimated_absorpt_T_max   0.884
_shelx_estimated_absorpt_T_min   0.884
_exptl_absorpt_coefficient_mu    0.252
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            81430
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.073
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_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    -79.00 100.00   0.50   10.13    --   10.60   7.00-102.00  358
  2  ω    -79.00 100.00   0.50   10.13    --   10.60  -7.00  82.00  358
  3  ω   -100.00  78.00   0.50   10.13    --  -10.90  -7.00  82.00  356
  4  ω   -100.00  78.00   0.50   10.13    --  -10.90   7.00-102.00  356
  5  ω    -79.00  37.00   0.50   10.13    --   10.60 -79.00 129.21  232
  6  ω    -79.00  38.00   0.50   10.13    --   10.60 -81.00-141.10  234
  7  ω   -100.00  17.00   0.50   10.13    --  -10.90 -82.00 -60.00  234
  8  ω    -35.00  78.00   0.50   10.13    --  -10.90  68.00-179.21  226
  9  ω   -100.00  17.00   0.50   10.13    --  -10.90 -82.00  30.00  234
 10  ω   -100.00  17.00   0.50   10.13    --  -10.90 -82.00 -30.00  234
 11  ω   -100.00  15.00   0.50   10.13    --  -10.90 -77.00  60.00  230
 12  ω   -100.00  15.00   0.50   10.13    --  -10.90 -77.00   0.00  230
 13  ω    -79.00 -18.00   0.50   10.13    --   10.60 -77.00  60.00  122
 14  ω    -36.00  78.00   0.50   10.13    --  -10.90  75.00 -68.74  228
 15  ω   -100.00  17.00   0.50   10.13    --  -10.90 -82.00-180.00  234
 16  ω    -38.00  79.00   0.50   10.13    --  -10.90  82.00   0.00  234
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II 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      0.0028878000
_diffrn_orient_matrix_UB_12      -0.0481343000
_diffrn_orient_matrix_UB_13      0.0253099000
_diffrn_orient_matrix_UB_21      -0.0006072000
_diffrn_orient_matrix_UB_22      -0.0449569000
_diffrn_orient_matrix_UB_23      -0.0269590000
_diffrn_orient_matrix_UB_31      0.0290658000
_diffrn_orient_matrix_UB_32      0.0039031000
_diffrn_orient_matrix_UB_33      0.0008565000
_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              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4029
_reflns_number_total             4417
_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 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.747
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4417
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0624
_refine_ls_restrained_S_all      1.065
_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)+(0.1180P)²+11.3513P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1809
_refine_ls_wR_factor_ref         0.1851
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C17(H17), C8(H8), C15(H15), C12(H12), C7(H7), C5(H5), C24(H24),
 C14(H14), C13(H13), C20(H20), C30(H30), C6(H6), C23(H23), C22(H22), C21(H21),
 C26(H26), C29(H29), C28(H28), C27(H27)
;
_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
S2 S 0.35497(3) 0.58281(7) 0.62163(3) 0.0314(2) Uani 1 1 d . . . . .
S1 S 0.39981(3) 1.01730(7) 0.64250(4) 0.0345(2) Uani 1 1 d . . . . .
O4 O 0.35426(9) 0.6737(2) 0.56637(10) 0.0391(5) Uani 1 1 d . . . . .
O1 O 0.42066(8) 0.80381(19) 0.74165(10) 0.0366(5) Uani 1 1 d . . . . .
O2 O 0.36989(9) 1.0985(2) 0.59314(13) 0.0469(6) Uani 1 1 d . . . . .
O3 O 0.42347(10) 1.0704(2) 0.70781(12) 0.0456(6) Uani 1 1 d . . . . .
C11 C 0.30300(10) 0.7646(2) 0.84098(13) 0.0246(5) Uani 1 1 d . . . . .
C16 C 0.32442(10) 0.6494(3) 0.82406(13) 0.0256(6) Uani 1 1 d . . . . .
C4 C 0.25404(11) 0.8325(3) 0.65656(14) 0.0280(6) Uani 1 1 d . . . . .
C1 C 0.37844(10) 0.7924(2) 0.70552(12) 0.0250(6) Uani 1 1 d . . . . .
C9 C 0.24450(11) 0.8096(2) 0.72606(14) 0.0266(6) Uani 1 1 d . . . . .
C3 C 0.29997(11) 0.9101(3) 0.63819(14) 0.0301(6) Uani 1 1 d . . . . .
H3 H 0.290856 0.976912 0.606829 0.036 Uiso 1 1 calc R U . . .
C18 C 0.35089(10) 0.6656(2) 0.70049(13) 0.0251(6) Uani 1 1 d . . . . .
C10 C 0.28022(11) 0.8620(3) 0.78847(13) 0.0279(6) Uani 1 1 d . . . . .
H10A H 0.258205 0.922697 0.812442 0.034 Uiso 1 1 calc R U . . .
H10B H 0.311452 0.907666 0.771586 0.034 Uiso 1 1 calc R U . . .
C17 C 0.33096(11) 0.6055(3) 0.75290(13) 0.0264(6) Uani 1 1 d . . . . .
H17 H 0.319288 0.522407 0.742994 0.032 Uiso 1 1 calc R U . . .
C8 C 0.19865(11) 0.7397(3) 0.73865(15) 0.0324(6) Uani 1 1 d . . . . .
H8 H 0.191311 0.725013 0.785328 0.039 Uiso 1 1 calc R U . . .
C19 C 0.45179(12) 0.9421(3) 0.60184(15) 0.0328(6) Uani 1 1 d . . . . .
C25 C 0.42139(13) 0.5131(3) 0.63417(16) 0.0350(7) Uani 1 1 d . . . . .
C15 C 0.33965(11) 0.5633(3) 0.87682(15) 0.0336(6) Uani 1 1 d . . . . .
H15 H 0.352112 0.483208 0.864747 0.040 Uiso 1 1 calc R U . . .
C12 C 0.29954(12) 0.7918(3) 0.91152(15) 0.0357(7) Uani 1 1 d . . . . .
H12 H 0.284999 0.869680 0.924018 0.043 Uiso 1 1 calc R U . . .
C7 C 0.16348(12) 0.6910(3) 0.68436(18) 0.0413(7) Uani 1 1 d . . . . .
H7 H 0.132835 0.641780 0.693954 0.050 Uiso 1 1 calc R U . . .
C2 C 0.35363(11) 0.8963(3) 0.66126(14) 0.0305(6) Uani 1 1 d . . . . .
C5 C 0.21754(12) 0.7856(3) 0.60230(15) 0.0370(7) Uani 1 1 d . . . . .
H5 H 0.223430 0.803108 0.555408 0.044 Uiso 1 1 calc R U . . .
C24 C 0.50442(13) 0.9306(3) 0.63705(16) 0.0404(7) Uani 1 1 d . . . . .
H24 H 0.512710 0.960908 0.683211 0.049 Uiso 1 1 calc R U . . .
C14 C 0.33703(13) 0.5918(3) 0.94568(15) 0.0410(7) Uani 1 1 d . . . . .
H14 H 0.348882 0.533021 0.980850 0.049 Uiso 1 1 calc R U . . .
C13 C 0.31711(13) 0.7062(4) 0.96362(15) 0.0437(8) Uani 1 1 d . . . . .
H13 H 0.315358 0.726697 1.011215 0.052 Uiso 1 1 calc R U . . .
C20 C 0.43976(14) 0.8978(3) 0.53513(17) 0.0431(7) Uani 1 1 d . . . . .
H20 H 0.403635 0.907135 0.512111 0.052 Uiso 1 1 calc R U . . .
C30 C 0.42675(14) 0.3886(3) 0.64829(18) 0.0443(8) Uani 1 1 d . . . . .
H30 H 0.395044 0.338075 0.650444 0.053 Uiso 1 1 calc R U . . .
C6 C 0.17307(13) 0.7141(3) 0.61601(17) 0.0447(8) Uani 1 1 d . . . . .
H6 H 0.149024 0.680786 0.578701 0.054 Uiso 1 1 calc R U . . .
C23 C 0.54448(14) 0.8727(4) 0.60155(19) 0.0508(9) Uani 1 1 d . . . . .
H23 H 0.580984 0.864118 0.623480 0.061 Uiso 1 1 calc R U . . .
C22 C 0.53128(17) 0.8276(4) 0.5344(2) 0.0552(10) Uani 1 1 d . . . . .
H22 H 0.558665 0.787294 0.510991 0.066 Uiso 1 1 calc R U . . .
C21 C 0.47924(16) 0.8408(4) 0.50201(19) 0.0530(9) Uani 1 1 d . . . . .
H21 H 0.470573 0.810003 0.456026 0.064 Uiso 1 1 calc R U . . .
C26 C 0.46735(15) 0.5896(3) 0.6337(2) 0.0565(10) Uani 1 1 d . . . . .
H26 H 0.463122 0.676046 0.624182 0.068 Uiso 1 1 calc R U . . .
C29 C 0.47858(16) 0.3376(3) 0.6593(2) 0.0557(10) Uani 1 1 d . . . . .
H29 H 0.482775 0.250992 0.668183 0.067 Uiso 1 1 calc R U . . .
C28 C 0.52445(17) 0.4118(4) 0.6575(3) 0.0638(11) Uani 1 1 d . . . . .
H28 H 0.560103 0.375344 0.663512 0.077 Uiso 1 1 calc R U . . .
C27 C 0.51911(16) 0.5381(4) 0.6471(3) 0.0700(13) Uani 1 1 d . . . . .
H27 H 0.550898 0.589557 0.649147 0.084 Uiso 1 1 calc R U . . .
O5 O 0.31530(9) 0.4839(2) 0.61732(11) 0.0401(5) 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
S2 O4 1.444(2) . ?
S2 C18 1.775(3) . ?
S2 C25 1.779(3) . ?
S2 O5 1.434(2) . ?
S1 O2 1.434(2) . ?
S1 O3 1.448(2) . ?
S1 C19 1.757(3) . ?
S1 C2 1.783(3) . ?
O1 C1 1.188(3) . ?
C11 C16 1.395(4) . ?
C11 C10 1.521(4) . ?
C11 C12 1.404(4) . ?
C16 C17 1.477(4) . ?
C16 C15 1.397(4) . ?
C4 C9 1.407(4) . ?
C4 C3 1.470(4) . ?
C4 C5 1.396(4) . ?
C1 C18 1.517(4) . ?
C1 C2 1.494(4) . ?
C9 C10 1.519(4) . ?
C9 C8 1.391(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.346(4) . ?
C18 C17 1.335(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C17 H17 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.386(4) . ?
C19 C24 1.394(4) . ?
C19 C20 1.375(4) . ?
C25 C30 1.368(5) . ?
C25 C26 1.391(5) . ?
C15 H15 0.9500 . ?
C15 C14 1.372(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.396(5) . ?
C7 H7 0.9500 . ?
C7 C6 1.386(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.378(5) . ?
C24 H24 0.9500 . ?
C24 C23 1.398(5) . ?
C14 H14 0.9500 . ?
C14 C13 1.379(5) . ?
C13 H13 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.357(5) . ?
C30 H30 0.9500 . ?
C30 C29 1.374(5) . ?
C6 H6 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.389(6) . ?
C22 H22 0.9500 . ?
C22 C21 1.363(6) . ?
C21 H21 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.378(5) . ?
C29 H29 0.9500 . ?
C29 C28 1.377(5) . ?
C28 H28 0.9500 . ?
C28 C27 1.377(6) . ?
C27 H27 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
O4 S2 C18 107.29(12) . . ?
O4 S2 C25 108.95(14) . . ?
C18 S2 C25 103.11(13) . . ?
O5 S2 O4 120.15(13) . . ?
O5 S2 C18 108.83(12) . . ?
O5 S2 C25 107.22(14) . . ?
O2 S1 O3 117.87(15) . . ?
O2 S1 C19 108.92(14) . . ?
O2 S1 C2 106.84(14) . . ?
O3 S1 C19 109.24(14) . . ?
O3 S1 C2 108.27(13) . . ?
C19 S1 C2 104.91(13) . . ?
C16 C11 C10 125.0(2) . . ?
C16 C11 C12 118.3(2) . . ?
C12 C11 C10 116.6(2) . . ?
C11 C16 C17 125.5(2) . . ?
C11 C16 C15 119.6(2) . . ?
C15 C16 C17 114.8(2) . . ?
C9 C4 C3 122.4(2) . . ?
C5 C4 C9 119.7(3) . . ?
C5 C4 C3 117.8(3) . . ?
O1 C1 C18 118.8(2) . . ?
O1 C1 C2 122.2(3) . . ?
C2 C1 C18 118.9(2) . . ?
C4 C9 C10 123.6(2) . . ?
C8 C9 C4 118.5(2) . . ?
C8 C9 C10 117.8(2) . . ?
C4 C3 H3 116.7 . . ?
C2 C3 C4 126.7(2) . . ?
C2 C3 H3 116.7 . . ?
C1 C18 S2 116.12(18) . . ?
C17 C18 S2 117.7(2) . . ?
C17 C18 C1 125.5(2) . . ?
C11 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
C9 C10 C11 114.4(2) . . ?
C9 C10 H10A 108.7 . . ?
C9 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C16 C17 H17 115.3 . . ?
C18 C17 C16 129.3(2) . . ?
C18 C17 H17 115.3 . . ?
C9 C8 H8 119.4 . . ?
C7 C8 C9 121.2(3) . . ?
C7 C8 H8 119.4 . . ?
C24 C19 S1 119.6(2) . . ?
C20 C19 S1 119.0(2) . . ?
C20 C19 C24 121.4(3) . . ?
C30 C25 S2 120.3(2) . . ?
C30 C25 C26 121.2(3) . . ?
C26 C25 S2 118.3(2) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 C16 121.5(3) . . ?
C14 C15 H15 119.2 . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.1(3) . . ?
C13 C12 H12 119.5 . . ?
C8 C7 H7 120.0 . . ?
C8 C7 C6 119.9(3) . . ?
C6 C7 H7 120.0 . . ?
C1 C2 S1 115.71(19) . . ?
C3 C2 S1 117.8(2) . . ?
C3 C2 C1 126.4(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.7(3) . . ?
C6 C5 H5 119.6 . . ?
C19 C24 H24 121.4 . . ?
C19 C24 C23 117.2(3) . . ?
C23 C24 H24 121.4 . . ?
C15 C14 H14 120.1 . . ?
C15 C14 C13 119.7(3) . . ?
C13 C14 H14 120.1 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.7(3) . . ?
C14 C13 H13 120.1 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.3(3) . . ?
C21 C20 H20 119.8 . . ?
C25 C30 H30 120.4 . . ?
C25 C30 C29 119.2(3) . . ?
C29 C30 H30 120.4 . . ?
C7 C6 H6 120.1 . . ?
C5 C6 C7 119.9(3) . . ?
C5 C6 H6 120.1 . . ?
C24 C23 H23 119.8 . . ?
C22 C23 C24 120.5(3) . . ?
C22 C23 H23 119.8 . . ?
C23 C22 H22 119.8 . . ?
C21 C22 C23 120.4(3) . . ?
C21 C22 H22 119.8 . . ?
C20 C21 C22 120.3(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C25 C26 H26 120.5 . . ?
C27 C26 C25 119.0(3) . . ?
C27 C26 H26 120.5 . . ?
C30 C29 H29 119.9 . . ?
C30 C29 C28 120.2(3) . . ?
C28 C29 H29 119.9 . . ?
C29 C28 H28 119.7 . . ?
C27 C28 C29 120.6(4) . . ?
C27 C28 H28 119.7 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.6(4) . . ?
C28 C27 H27 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S2 C18 C17 C16 178.1(2) . . . . ?
S2 C25 C30 C29 -178.6(3) . . . . ?
S2 C25 C26 C27 176.5(3) . . . . ?
S1 C19 C24 C23 -178.5(2) . . . . ?
S1 C19 C20 C21 179.1(3) . . . . ?
O4 S2 C18 C1 -33.0(2) . . . . ?
O4 S2 C18 C17 155.9(2) . . . . ?
O4 S2 C25 C30 -141.3(3) . . . . ?
O4 S2 C25 C26 42.8(3) . . . . ?
O1 C1 C18 S2 -106.2(3) . . . . ?
O1 C1 C18 C17 64.1(4) . . . . ?
O1 C1 C2 S1 20.3(3) . . . . ?
O1 C1 C2 C3 -155.5(3) . . . . ?
O2 S1 C19 C24 136.5(2) . . . . ?
O2 S1 C19 C20 -42.3(3) . . . . ?
O2 S1 C2 C1 173.0(2) . . . . ?
O2 S1 C2 C3 -10.8(3) . . . . ?
O3 S1 C19 C24 6.5(3) . . . . ?
O3 S1 C19 C20 -172.3(2) . . . . ?
O3 S1 C2 C1 -59.1(2) . . . . ?
O3 S1 C2 C3 117.1(2) . . . . ?
C11 C16 C17 C18 45.1(4) . . . . ?
C11 C16 C15 C14 -3.8(4) . . . . ?
C11 C12 C13 C14 -1.5(5) . . . . ?
C16 C11 C10 C9 42.2(3) . . . . ?
C16 C11 C12 C13 0.1(4) . . . . ?
C16 C15 C14 C13 2.4(5) . . . . ?
C4 C9 C10 C11 -125.6(3) . . . . ?
C4 C9 C8 C7 1.3(4) . . . . ?
C4 C3 C2 S1 -170.0(2) . . . . ?
C4 C3 C2 C1 5.7(5) . . . . ?
C4 C5 C6 C7 1.7(5) . . . . ?
C1 C18 C17 C16 7.9(5) . . . . ?
C9 C4 C3 C2 53.6(4) . . . . ?
C9 C4 C5 C6 -1.8(4) . . . . ?
C9 C8 C7 C6 -1.5(5) . . . . ?
C3 C4 C9 C10 -0.1(4) . . . . ?
C3 C4 C9 C8 177.2(2) . . . . ?
C3 C4 C5 C6 -178.8(3) . . . . ?
C18 S2 C25 C30 105.0(3) . . . . ?
C18 S2 C25 C26 -71.0(3) . . . . ?
C18 C1 C2 S1 -155.41(19) . . . . ?
C18 C1 C2 C3 28.8(4) . . . . ?
C10 C11 C16 C17 3.0(4) . . . . ?
C10 C11 C16 C15 -174.4(2) . . . . ?
C10 C11 C12 C13 177.2(3) . . . . ?
C10 C9 C8 C7 178.7(3) . . . . ?
C17 C16 C15 C14 178.5(3) . . . . ?
C8 C9 C10 C11 57.2(3) . . . . ?
C8 C7 C6 C5 0.0(5) . . . . ?
C19 S1 C2 C1 57.5(2) . . . . ?
C19 S1 C2 C3 -126.3(2) . . . . ?
C19 C24 C23 C22 -0.9(5) . . . . ?
C19 C20 C21 C22 -0.4(5) . . . . ?
C25 S2 C18 C1 82.0(2) . . . . ?
C25 S2 C18 C17 -89.2(2) . . . . ?
C25 C30 C29 C28 1.3(6) . . . . ?
C25 C26 C27 C28 3.0(7) . . . . ?
C15 C16 C17 C18 -137.4(3) . . . . ?
C15 C14 C13 C12 0.3(5) . . . . ?
C12 C11 C16 C17 179.9(3) . . . . ?
C12 C11 C16 C15 2.5(4) . . . . ?
C12 C11 C10 C9 -134.8(3) . . . . ?
C2 S1 C19 C24 -109.4(2) . . . . ?
C2 S1 C19 C20 71.8(3) . . . . ?
C2 C1 C18 S2 69.7(3) . . . . ?
C2 C1 C18 C17 -120.0(3) . . . . ?
C5 C4 C9 C10 -176.9(3) . . . . ?
C5 C4 C9 C8 0.3(4) . . . . ?
C5 C4 C3 C2 -129.5(3) . . . . ?
C24 C19 C20 C21 0.3(5) . . . . ?
C24 C23 C22 C21 0.9(5) . . . . ?
C20 C19 C24 C23 0.3(5) . . . . ?
C30 C25 C26 C27 0.5(6) . . . . ?
C30 C29 C28 C27 2.2(7) . . . . ?
C23 C22 C21 C20 -0.2(6) . . . . ?
C26 C25 C30 C29 -2.7(5) . . . . ?
C29 C28 C27 C26 -4.4(8) . . . . ?
O5 S2 C18 C1 -164.41(19) . . . . ?
O5 S2 C18 C17 24.5(3) . . . . ?
O5 S2 C25 C30 -9.8(3) . . . . ?
O5 S2 C25 C26 174.2(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 0.000 0.000 0.000 37.9 2.0 ?
2 0.000 0.000 0.500 37.9 2.0 ?
3 0.234 0.450 0.010 7.3 0.0 ?
4 0.234 0.550 0.510 7.3 0.0 ?
5 0.266 0.050 0.990 7.3 0.0 ?
6 0.266 0.950 0.490 7.3 0.0 ?
7 0.500 0.500 1.000 37.9 2.0 ?
8 0.500 0.500 0.500 37.9 2.0 ?
9 0.734 0.050 0.510 7.3 0.0 ?
10 0.734 0.950 0.010 7.3 0.0 ?
11 0.766 0.450 0.490 7.3 0.0 ?
12 0.766 0.550 0.990 7.3 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.886
_oxdiff_exptl_absorpt_empirical_full_min 0.446
