# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2022

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

data_mcomebs48
_database_code_depnum_ccdc_archive 'CCDC 2049097'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2020-12-08 deposited with the CCDC.	2022-10-14 downloaded from the CCDC.
;
_audit_creation_date             2020-02-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C17 H18 O7 S2'
_chemical_formula_sum            'C17 H18 O7 S2'
_chemical_formula_weight         398.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H18 O7 S2'
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'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   9.8981(3)
_cell_length_b                   9.9008(3)
_cell_length_c                   10.6735(3)
_cell_angle_alpha                100.946(3)
_cell_angle_beta                 96.419(2)
_cell_angle_gamma                118.360(3)
_cell_volume                     878.66(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8160
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.8950
_cell_measurement_theta_min      2.3890
_exptl_absorpt_coefficient_mu    0.341
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.36a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light colourless'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14656
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.00
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  -5.00   0.50    4.44    --   10.60 -80.00 -93.00   50
  2  ω     42.00  67.00   0.50    4.44    --   10.60  80.00  29.00   50
  3  ω      4.00  78.00   0.50    4.44    --  -10.90  80.00  29.00  148
  4  ω    -47.00  13.00   0.50    4.44    --  -10.90 -80.00 -93.00  120
  5  ω     44.00  70.00   0.50    4.44    --   10.60  77.00  90.00   52
  6  ω    -78.00  12.00   0.50    4.44    --   10.60 -57.00 -60.00  180
  7  ω     -2.00  24.00   0.50    4.44    --   10.60  82.00-180.00   52
  8  ω    -15.00  11.00   0.50    4.44    --   10.60 -82.00  60.00   52
  9  ω    -78.00  36.00   0.50    4.44    --   10.60 -77.00-150.00  228
 10  ω    -15.00  98.00   0.50    4.44    --   10.60  82.00  90.00  226
 11  ω    -62.00 -36.00   0.50    4.44    --   10.60 -82.00  60.00   52
 12  ω     21.00  77.00   0.50    4.44    --   10.60  77.00 150.00  112
 13  ω    -17.00  11.00   0.50    4.44    --   10.60  82.00 -30.00   56
 14  ω     15.00  41.00   0.50    4.44    --   10.60  82.00 -30.00   52
 15  ω     -8.00  85.00   0.50    4.44    --   10.60  82.00   0.00  186
 16  ω    -40.00  17.00   0.50    4.44    --  -10.90 -82.00  90.00  114
 17  ω    -98.00 -73.00   0.50    4.44    --  -10.90 -82.00  90.00   50
 18  ω    -83.00  14.00   0.50    4.44    --  -10.90 -77.00 150.00  194
;
_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      -0.0146163000
_diffrn_orient_matrix_UB_12      0.0457962000
_diffrn_orient_matrix_UB_13      0.0504114000
_diffrn_orient_matrix_UB_21      0.0228980000
_diffrn_orient_matrix_UB_22      0.0613957000
_diffrn_orient_matrix_UB_23      -0.0320303000
_diffrn_orient_matrix_UB_31      -0.0792272000
_diffrn_orient_matrix_UB_32      -0.0362725000
_diffrn_orient_matrix_UB_33      -0.0357625000
_diffrn_oxdiff_digest_frames     
;
01460424db12a05e967eab8acdd91f252800025753f
;
_diffrn_oxdiff_digest_hkl        
;
0180005e5917b0d7321502cf754f1aff94c38d
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_number_gt                2966
_reflns_number_total             3438
_reflns_odcompleteness_completeness 99.11
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.41.36a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.36a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.36a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3438
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0346
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0429P)²+0.4777P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0904
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C12(H12), C13(H13), C15(H15), C16(H16)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
S1 S 0.13312(5) 0.66850(5) 0.17663(4) 0.01749(13) Uani 1 d . . .
S2 S 0.33081(5) 0.27725(5) 0.08080(4) 0.01761(13) Uani 1 d . . .
O1 O 0.44019(16) 0.61245(15) 0.24565(12) 0.0233(3) Uani 1 d . . .
O2 O 0.01913(15) 0.50091(15) 0.15037(12) 0.0229(3) Uani 1 d . . .
O3 O 0.08809(16) 0.77056(16) 0.12768(12) 0.0232(3) Uani 1 d . . .
O4 O 0.35936(16) 0.95125(15) 0.74620(12) 0.0223(3) Uani 1 d . . .
O5 O 0.50055(15) 0.35280(16) 0.11292(13) 0.0225(3) Uani 1 d . . .
O6 O 0.24255(17) 0.13468(15) -0.02682(13) 0.0253(3) Uani 1 d . . .
O7 O 0.07761(16) 0.18852(17) 0.54811(13) 0.0270(3) Uani 1 d . . .
C1 C 0.3490(2) 0.5737(2) 0.14286(17) 0.0161(4) Uani 1 d . . .
C2 C 0.2951(2) 0.6850(2) 0.10803(17) 0.0168(4) Uani 1 d . . .
H2A H 0.2633 0.6593 0.0114 0.020 Uiso 1 calc . . R
H2B H 0.3844 0.7966 0.1409 0.020 Uiso 1 calc . . R
C3 C 0.2071(2) 0.7486(2) 0.34688(17) 0.0176(4) Uani 1 d . . .
C4 C 0.1858(2) 0.6482(2) 0.42669(18) 0.0221(4) Uani 1 d . . .
H4 H 0.1371 0.5363 0.3888 0.027 Uiso 1 calc . . R
C5 C 0.2356(2) 0.7113(2) 0.56216(19) 0.0222(4) Uani 1 d . . .
H5 H 0.2199 0.6432 0.6177 0.027 Uiso 1 calc . . R
C6 C 0.3090(2) 0.8758(2) 0.61532(17) 0.0183(4) Uani 1 d . . .
C7 C 0.3329(2) 0.9761(2) 0.53435(18) 0.0187(4) Uani 1 d . . .
H7 H 0.3852 1.0884 0.5718 0.022 Uiso 1 calc . . R
C8 C 0.2811(2) 0.9132(2) 0.40028(18) 0.0181(4) Uani 1 d . . .
H8 H 0.2956 0.9812 0.3449 0.022 Uiso 1 calc . . R
C9 C 0.3142(3) 0.8544(2) 0.83569(19) 0.0266(5) Uani 1 d . . .
H9A H 0.1998 0.7805 0.8104 0.040 Uiso 1 calc . . GR
H9B H 0.3435 0.9233 0.9249 0.040 Uiso 1 calc . . GR
H9C H 0.3686 0.7934 0.8327 0.040 Uiso 1 calc . . GR
C10 C 0.2792(2) 0.4155(2) 0.04049(17) 0.0170(4) Uani 1 d . . .
H10A H 0.3119 0.4368 -0.0413 0.020 Uiso 1 calc . . R
H10B H 0.1628 0.3642 0.0216 0.020 Uiso 1 calc . . R
C11 C 0.2608(2) 0.2424(2) 0.22160(17) 0.0175(4) Uani 1 d . . .
C12 C 0.3653(2) 0.3121(2) 0.34394(18) 0.0186(4) Uani 1 d . . .
H12 H 0.4758 0.3716 0.3506 0.022 Uiso 1 calc . . R
C13 C 0.3088(2) 0.2951(2) 0.45618(18) 0.0189(4) Uani 1 d . . .
H13 H 0.3799 0.3417 0.5400 0.023 Uiso 1 calc . . R
C14 C 0.1462(2) 0.2089(2) 0.44491(18) 0.0201(4) Uani 1 d . . .
C15 C 0.0420(2) 0.1365(2) 0.32124(19) 0.0223(4) Uani 1 d . . .
H15 H -0.0685 0.0756 0.3142 0.027 Uiso 1 calc . . R
C16 C 0.0985(2) 0.1530(2) 0.20960(18) 0.0209(4) Uani 1 d . . .
H16 H 0.0278 0.1041 0.1255 0.025 Uiso 1 calc . . R
C17 C 0.1780(3) 0.2634(3) 0.67710(19) 0.0293(5) Uani 1 d . . .
H17A H 0.2521 0.2247 0.6864 0.044 Uiso 1 calc . . GR
H17B H 0.1138 0.2376 0.7420 0.044 Uiso 1 calc . . GR
H17C H 0.2371 0.3795 0.6914 0.044 Uiso 1 calc . . GR


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.4419(13) . ?
S1 O3 1.4385(13) . ?
S1 C2 1.7868(19) . ?
S1 C3 1.7524(18) . ?
S2 O5 1.4421(13) . ?
S2 O6 1.4364(14) . ?
S2 C10 1.7776(18) . ?
S2 C11 1.7496(18) . ?
O1 C1 1.206(2) . ?
O4 C6 1.361(2) . ?
O4 C9 1.438(2) . ?
O7 C14 1.355(2) . ?
O7 C17 1.428(2) . ?
C1 C2 1.519(2) . ?
C1 C10 1.509(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.386(3) . ?
C3 C8 1.392(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(3) . ?
C6 C7 1.392(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.376(3) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.389(2) . ?
C11 C16 1.393(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.395(3) . ?
C14 C15 1.398(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.377(3) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 C2 107.81(8) . . ?
O2 S1 C3 108.05(8) . . ?
O3 S1 O2 119.70(8) . . ?
O3 S1 C2 105.53(8) . . ?
O3 S1 C3 108.38(8) . . ?
C3 S1 C2 106.69(9) . . ?
O5 S2 C10 108.66(8) . . ?
O5 S2 C11 109.26(8) . . ?
O6 S2 O5 118.12(8) . . ?
O6 S2 C10 105.70(8) . . ?
O6 S2 C11 109.92(8) . . ?
C11 S2 C10 104.24(9) . . ?
C6 O4 C9 117.92(15) . . ?
C14 O7 C17 117.92(16) . . ?
O1 C1 C2 120.89(16) . . ?
O1 C1 C10 124.31(16) . . ?
C10 C1 C2 114.80(15) . . ?
S1 C2 H2A 109.2 . . ?
S1 C2 H2B 109.2 . . ?
C1 C2 S1 111.93(12) . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C4 C3 S1 120.08(14) . . ?
C4 C3 C8 120.97(17) . . ?
C8 C3 S1 118.89(14) . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.91(17) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 119.01(17) . . ?
C6 C5 H5 120.5 . . ?
O4 C6 C5 124.43(17) . . ?
O4 C6 C7 114.86(16) . . ?
C5 C6 C7 120.70(17) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.25(17) . . ?
C8 C7 H7 119.9 . . ?
C3 C8 H8 120.4 . . ?
C7 C8 C3 119.15(17) . . ?
C7 C8 H8 120.4 . . ?
O4 C9 H9A 109.5 . . ?
O4 C9 H9B 109.5 . . ?
O4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
S2 C10 H10A 108.2 . . ?
S2 C10 H10B 108.2 . . ?
C1 C10 S2 116.35(12) . . ?
C1 C10 H10A 108.2 . . ?
C1 C10 H10B 108.2 . . ?
H10A C10 H10B 107.4 . . ?
C12 C11 S2 120.13(14) . . ?
C12 C11 C16 120.89(17) . . ?
C16 C11 S2 118.84(14) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.07(18) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.26(17) . . ?
C14 C13 H13 120.4 . . ?
O7 C14 C13 124.33(17) . . ?
O7 C14 C15 115.39(17) . . ?
C13 C14 C15 120.29(17) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.35(18) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 H16 120.4 . . ?
C15 C16 C11 119.11(17) . . ?
C15 C16 H16 120.4 . . ?
O7 C17 H17A 109.5 . . ?
O7 C17 H17B 109.5 . . ?
O7 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C3 C4 C5 -175.87(15) . . . . ?
S1 C3 C8 C7 177.00(14) . . . . ?
S2 C11 C12 C13 174.74(14) . . . . ?
S2 C11 C16 C15 -174.54(14) . . . . ?
O1 C1 C2 S1 -84.20(19) . . . . ?
O1 C1 C10 S2 2.9(2) . . . . ?
O2 S1 C2 C1 -46.79(14) . . . . ?
O2 S1 C3 C4 16.45(18) . . . . ?
O2 S1 C3 C8 -160.81(14) . . . . ?
O3 S1 C2 C1 -175.80(12) . . . . ?
O3 S1 C3 C4 147.56(15) . . . . ?
O3 S1 C3 C8 -29.71(17) . . . . ?
O4 C6 C7 C8 -177.37(16) . . . . ?
O5 S2 C10 C1 -56.02(15) . . . . ?
O5 S2 C11 C12 11.91(17) . . . . ?
O5 S2 C11 C16 -172.42(14) . . . . ?
O6 S2 C10 C1 176.26(13) . . . . ?
O6 S2 C11 C12 143.02(15) . . . . ?
O6 S2 C11 C16 -41.31(17) . . . . ?
O7 C14 C15 C16 178.28(17) . . . . ?
C2 S1 C3 C4 -99.24(17) . . . . ?
C2 S1 C3 C8 83.50(16) . . . . ?
C2 C1 C10 S2 -176.78(12) . . . . ?
C3 S1 C2 C1 69.06(14) . . . . ?
C3 C4 C5 C6 -1.1(3) . . . . ?
C4 C3 C8 C7 -0.2(3) . . . . ?
C4 C5 C6 O4 178.35(17) . . . . ?
C4 C5 C6 C7 -0.3(3) . . . . ?
C5 C6 C7 C8 1.4(3) . . . . ?
C6 C7 C8 C3 -1.1(3) . . . . ?
C8 C3 C4 C5 1.3(3) . . . . ?
C9 O4 C6 C5 -9.4(3) . . . . ?
C9 O4 C6 C7 169.30(16) . . . . ?
C10 S2 C11 C12 -104.10(16) . . . . ?
C10 S2 C11 C16 71.58(16) . . . . ?
C10 C1 C2 S1 95.44(16) . . . . ?
C11 S2 C10 C1 60.39(15) . . . . ?
C11 C12 C13 C14 -0.7(3) . . . . ?
C12 C11 C16 C15 1.1(3) . . . . ?
C12 C13 C14 O7 -178.03(17) . . . . ?
C12 C13 C14 C15 1.9(3) . . . . ?
C13 C14 C15 C16 -1.7(3) . . . . ?
C14 C15 C16 C11 0.2(3) . . . . ?
C16 C11 C12 C13 -0.8(3) . . . . ?
C17 O7 C14 C13 1.6(3) . . . . ?
C17 O7 C14 C15 -178.34(17) . . . . ?

_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 1.455
_oxdiff_exptl_absorpt_empirical_full_min 0.689
####################################################################### 
# 
# 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_k10905-myc-e
_database_code_depnum_ccdc_archive 'CCDC 2049099'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2020-12-08 deposited with the CCDC.	2022-10-14 downloaded from the CCDC.
;
_audit_creation_date             2020-05-24
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H26 O7 S3, C H2 Cl2'
_chemical_formula_sum            'C33 H28 Cl2 O7 S3'
_chemical_formula_weight         703.63
_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'
Cl Cl 0.1484 0.1585 '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                   8.5479(3)
_cell_length_b                   20.0152(6)
_cell_length_c                   18.6210(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.164(3)
_cell_angle_gamma                90
_cell_volume                     3183.56(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10727
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.5250
_cell_measurement_theta_min      2.3040
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.449
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.56a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_unetI/netI     0.0700
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27467
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.955
_diffrn_reflns_theta_min         2.189
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -2.00  26.00   0.50  120.90    --   10.60  82.00 -60.00   56
  2  ω    -78.00  25.00   0.50  120.90    --   10.60 -57.00-150.00  206
  3  ω    -78.00  36.00   0.50  120.90    --   10.60 -77.00 -30.00  228
  4  ω    -15.00  58.00   0.50  120.90    --   10.60  82.00 -90.00  146
  5  ω    -16.00   9.00   0.50  120.90    --   10.60  82.00   0.00   50
  6  ω     -5.00  54.00   0.50  120.90    --   10.60  82.00  30.00  118
  7  ω   -100.00 -46.00   0.50  120.90    --  -10.90 -77.00 -60.00  108
  8  ω    -34.00  -7.00   0.50  120.90    --  -10.90  77.00  30.00   54
  9  ω     21.00  67.00   0.50  120.90    --  -10.90  77.00  30.00   92
 10  ω    -99.00 -69.00   0.50  120.90    --  -10.90 -77.00-120.00   60
;
_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      -0.0248259000
_diffrn_orient_matrix_UB_12      -0.0140357000
_diffrn_orient_matrix_UB_13      -0.0334776000
_diffrn_orient_matrix_UB_21      -0.0175140000
_diffrn_orient_matrix_UB_22      0.0324196000
_diffrn_orient_matrix_UB_23      -0.0134688000
_diffrn_orient_matrix_UB_31      0.0773022000
_diffrn_orient_matrix_UB_32      0.0028676000
_diffrn_orient_matrix_UB_33      -0.0122379000
_diffrn_oxdiff_digest_frames     
;
01ddbe9d5860061b1a19c41bca62acb85b000253368
;
_diffrn_oxdiff_digest_hkl        
;
01c558045564a9b2e971b3cec7c79bcb8545d4
;
_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                5080
_reflns_number_total             6572
_reflns_odcompleteness_completeness 99.33
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         6572
_refine_ls_number_restraints     198
_refine_ls_R_factor_all          0.1271
_refine_ls_R_factor_gt           0.0993
_refine_ls_restrained_S_all      1.170
_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)+(0.0372P)²+20.1115P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2066
_refine_ls_wR_factor_ref         0.2170
_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, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq,
Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq,
Uanis(C33) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C33(H33A,H33B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C24(H24), C25(H25), C28(H28),
  C29(H29), C30(H30), C31(H31), C32(H32)
3.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C)
3.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
S1 S 0.69195(16) 0.35360(7) 0.34492(8) 0.0237(3) Uani 1 1 d . . . . .
S2 S 0.47029(18) 0.46201(7) 0.17093(8) 0.0269(3) Uani 1 1 d . . . . .
S3 S 0.02199(16) 0.55446(7) 0.35580(8) 0.0231(3) Uani 1 1 d . . . . .
O1 O 0.2540(5) 0.4934(2) 0.4693(2) 0.0297(9) Uani 1 1 d . . . . .
H1 H 0.159903 0.500800 0.470987 0.045 Uiso 1 1 calc GR . . . .
O2 O 0.5897(5) 0.3151(2) 0.2992(2) 0.0320(10) Uani 1 1 d . . . . .
O3 O 0.6763(5) 0.3480(2) 0.4215(2) 0.0339(10) Uani 1 1 d . . . . .
O4 O 0.3463(5) 0.4269(2) 0.1344(2) 0.0350(10) Uani 1 1 d . . . . .
O5 O 0.6218(5) 0.4304(2) 0.1746(2) 0.0376(11) Uani 1 1 d . . . . .
O6 O -0.0861(5) 0.5496(2) 0.2961(2) 0.0303(9) Uani 1 1 d . . . . .
O7 O -0.0263(5) 0.5266(2) 0.4238(2) 0.0295(9) Uani 1 1 d . . . . .
C1 C 0.2961(7) 0.4930(3) 0.3995(3) 0.0246(12) Uani 1 1 d . U . . .
C2 C 0.4474(7) 0.4712(3) 0.3895(3) 0.0242(12) Uani 1 1 d . U . . .
H2 H 0.511708 0.461517 0.429589 0.029 Uiso 1 1 calc R . . . .
C3 C 0.5057(6) 0.4633(3) 0.3218(3) 0.0247(12) Uani 1 1 d . U . . .
C4 C 0.4123(6) 0.4793(3) 0.2614(3) 0.0227(12) Uani 1 1 d . U . . .
C5 C 0.2621(6) 0.5088(3) 0.2698(3) 0.0215(11) Uani 1 1 d . U . . .
C6 C 0.2053(6) 0.5158(3) 0.3402(3) 0.0226(12) Uani 1 1 d . U . . .
C7 C 0.6753(6) 0.4408(3) 0.3217(3) 0.0257(12) Uani 1 1 d . U . . .
H7A H 0.737131 0.467204 0.355909 0.031 Uiso 1 1 calc R . . . .
H7B H 0.716107 0.447957 0.274371 0.031 Uiso 1 1 calc R . . . .
C8 C 0.8882(7) 0.3364(3) 0.3239(3) 0.0279(13) Uani 1 1 d . U . . .
C9 C 1.0051(7) 0.3439(3) 0.3756(4) 0.0365(15) Uani 1 1 d . U . . .
H9 H 0.983161 0.356531 0.422240 0.044 Uiso 1 1 calc R . . . .
C10 C 1.1605(8) 0.3319(3) 0.3554(4) 0.0446(18) Uani 1 1 d . U . . .
H10 H 1.242610 0.336177 0.389297 0.054 Uiso 1 1 calc R . . . .
C11 C 1.1909(8) 0.3140(3) 0.2867(5) 0.0489(19) Uani 1 1 d . U . . .
H11 H 1.293620 0.306001 0.274418 0.059 Uiso 1 1 calc R . . . .
C12 C 1.0710(9) 0.3074(4) 0.2349(4) 0.0502(19) Uani 1 1 d . U . . .
H12 H 1.093140 0.295202 0.188174 0.060 Uiso 1 1 calc R . . . .
C13 C 0.9165(8) 0.3194(3) 0.2535(4) 0.0403(16) Uani 1 1 d . U . . .
H13 H 0.834663 0.315949 0.219374 0.048 Uiso 1 1 calc R . . . .
C14 C 0.4927(7) 0.5410(3) 0.1306(3) 0.0277(13) Uani 1 1 d . U . . .
C15 C 0.5899(8) 0.5873(3) 0.1655(4) 0.0379(15) Uani 1 1 d . U . . .
H15 H 0.645767 0.576399 0.207699 0.045 Uiso 1 1 calc R . . . .
C16 C 0.6009(10) 0.6509(4) 0.1350(4) 0.0506(19) Uani 1 1 d . U . . .
H16 H 0.662615 0.683700 0.157404 0.061 Uiso 1 1 calc R . . . .
C17 C 0.5192(10) 0.6645(4) 0.0714(4) 0.052(2) Uani 1 1 d . U . . .
H17 H 0.524450 0.707327 0.052214 0.062 Uiso 1 1 calc R . . . .
C18 C 0.4311(9) 0.6175(4) 0.0354(4) 0.0489(19) Uani 1 1 d . U . . .
H18 H 0.383418 0.627246 -0.009051 0.059 Uiso 1 1 calc R . . . .
C19 C 0.4136(8) 0.5546(3) 0.0665(3) 0.0343(14) Uani 1 1 d . U . . .
H19 H 0.349681 0.522486 0.044349 0.041 Uiso 1 1 calc R . . . .
C20 C 0.1686(7) 0.5390(3) 0.2077(3) 0.0263(12) Uani 1 1 d . U . . .
C21 C 0.0680(7) 0.5002(3) 0.1643(3) 0.0319(14) Uani 1 1 d . U . . .
H21 H 0.055087 0.455069 0.174143 0.038 Uiso 1 1 calc R . . . .
C22 C -0.0119(8) 0.5289(4) 0.1070(4) 0.0418(16) Uani 1 1 d . U . . .
H22 H -0.079022 0.502869 0.078188 0.050 Uiso 1 1 calc R . . . .
C23 C 0.0063(8) 0.5971(4) 0.0911(4) 0.0411(17) Uani 1 1 d . U . . .
C24 C 0.0989(8) 0.6348(3) 0.1359(3) 0.0367(15) Uani 1 1 d . U . . .
H24 H 0.106207 0.680540 0.127823 0.044 Uiso 1 1 calc R . . . .
C25 C 0.1830(7) 0.6065(3) 0.1934(3) 0.0286(13) Uani 1 1 d . U . . .
H25 H 0.248952 0.632879 0.222390 0.034 Uiso 1 1 calc R . . . .
C26 C -0.0774(10) 0.6272(5) 0.0247(4) 0.063(2) Uani 1 1 d . U . . .
H26A H -0.093704 0.674098 0.032261 0.095 Uiso 1 1 calc GR . . . .
H26B H -0.176649 0.605494 0.016599 0.095 Uiso 1 1 calc GR . . . .
H26C H -0.014471 0.620910 -0.016347 0.095 Uiso 1 1 calc GR . . . .
C27 C 0.0668(6) 0.6391(3) 0.3714(3) 0.0237(12) Uani 1 1 d . U . . .
C28 C -0.0033(7) 0.6877(3) 0.3290(3) 0.0294(13) Uani 1 1 d . U . . .
H28 H -0.070608 0.676320 0.290557 0.035 Uiso 1 1 calc R . . . .
C29 C 0.0292(8) 0.7550(3) 0.3454(4) 0.0384(16) Uani 1 1 d . U . . .
H29 H -0.019046 0.788813 0.318429 0.046 Uiso 1 1 calc R . . . .
C30 C 0.1322(8) 0.7707(3) 0.4013(3) 0.0329(14) Uani 1 1 d . U . . .
H30 H 0.155305 0.815286 0.411076 0.039 Uiso 1 1 calc R . . . .
C31 C 0.2014(8) 0.7216(3) 0.4429(3) 0.0346(15) Uani 1 1 d . U . . .
H31 H 0.270526 0.732840 0.480715 0.042 Uiso 1 1 calc R . . . .
C32 C 0.1679(7) 0.6554(3) 0.4283(3) 0.0317(14) Uani 1 1 d . U . . .
H32 H 0.213150 0.621835 0.456759 0.038 Uiso 1 1 calc R . . . .
Cl1 Cl 0.3125(4) 0.27335(15) 0.53800(14) 0.0937(10) Uani 1 1 d . . . . .
Cl2 Cl 0.4455(2) 0.35561(10) 0.65314(11) 0.0552(5) Uani 1 1 d . . . . .
C33 C 0.3866(10) 0.3530(4) 0.5615(4) 0.0533(19) Uani 1 1 d . U . . .
H33A H 0.475224 0.363237 0.532369 0.064 Uiso 1 1 calc R . . . .
H33B H 0.306490 0.386443 0.551746 0.064 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.424(4) . ?
S1 O3 1.442(4) . ?
S1 C7 1.802(5) . ?
S1 C8 1.771(6) . ?
S2 O4 1.423(4) . ?
S2 O5 1.441(4) . ?
S2 C4 1.806(6) . ?
S2 C14 1.763(6) . ?
S3 O6 1.421(4) . ?
S3 O7 1.458(4) . ?
S3 C6 1.780(5) . ?
S3 C27 1.758(6) . ?
O1 C1 1.361(7) . ?
C1 C2 1.385(8) . ?
C1 C6 1.401(8) . ?
C2 C3 1.383(8) . ?
C3 C4 1.392(8) . ?
C3 C7 1.518(8) . ?
C4 C5 1.428(8) . ?
C5 C6 1.422(8) . ?
C5 C20 1.507(7) . ?
C8 C9 1.369(8) . ?
C8 C13 1.385(9) . ?
C9 C10 1.415(9) . ?
C10 C11 1.362(11) . ?
C11 C12 1.387(11) . ?
C12 C13 1.398(9) . ?
C14 C15 1.390(9) . ?
C14 C19 1.377(8) . ?
C15 C16 1.398(9) . ?
C16 C17 1.380(11) . ?
C17 C18 1.364(11) . ?
C18 C19 1.397(9) . ?
C20 C21 1.394(8) . ?
C20 C25 1.383(8) . ?
C21 C22 1.370(9) . ?
C22 C23 1.407(10) . ?
C23 C24 1.356(10) . ?
C23 C26 1.528(9) . ?
C24 C25 1.389(8) . ?
C27 C28 1.375(8) . ?
C27 C32 1.381(8) . ?
C28 C29 1.407(9) . ?
C29 C30 1.374(9) . ?
C30 C31 1.372(8) . ?
C31 C32 1.381(8) . ?
Cl1 C33 1.764(8) . ?
Cl2 C33 1.762(8) . ?

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 118.1(3) . . ?
O2 S1 C7 109.9(3) . . ?
O2 S1 C8 109.2(3) . . ?
O3 S1 C7 107.7(3) . . ?
O3 S1 C8 109.1(3) . . ?
C8 S1 C7 101.6(3) . . ?
O4 S2 O5 117.3(3) . . ?
O4 S2 C4 108.3(3) . . ?
O4 S2 C14 109.2(3) . . ?
O5 S2 C4 108.5(3) . . ?
O5 S2 C14 107.6(3) . . ?
C14 S2 C4 105.2(3) . . ?
O6 S3 O7 117.1(2) . . ?
O6 S3 C6 113.1(3) . . ?
O6 S3 C27 109.0(3) . . ?
O7 S3 C6 104.8(3) . . ?
O7 S3 C27 107.0(3) . . ?
C27 S3 C6 104.9(3) . . ?
O1 C1 C2 114.3(5) . . ?
O1 C1 C6 126.3(5) . . ?
C2 C1 C6 119.4(5) . . ?
C3 C2 C1 121.9(5) . . ?
C2 C3 C4 119.7(5) . . ?
C2 C3 C7 114.3(5) . . ?
C4 C3 C7 125.8(5) . . ?
C3 C4 S2 122.7(4) . . ?
C3 C4 C5 119.8(5) . . ?
C5 C4 S2 117.5(4) . . ?
C4 C5 C20 122.3(5) . . ?
C6 C5 C4 118.9(5) . . ?
C6 C5 C20 118.6(5) . . ?
C1 C6 S3 118.6(4) . . ?
C1 C6 C5 119.7(5) . . ?
C5 C6 S3 121.7(4) . . ?
C3 C7 S1 110.8(4) . . ?
C9 C8 S1 119.7(5) . . ?
C9 C8 C13 122.9(6) . . ?
C13 C8 S1 117.3(5) . . ?
C8 C9 C10 117.5(6) . . ?
C11 C10 C9 120.6(7) . . ?
C10 C11 C12 121.1(7) . . ?
C11 C12 C13 119.4(7) . . ?
C8 C13 C12 118.5(7) . . ?
C15 C14 S2 118.2(5) . . ?
C19 C14 S2 119.2(5) . . ?
C19 C14 C15 122.6(6) . . ?
C14 C15 C16 117.8(7) . . ?
C17 C16 C15 119.2(7) . . ?
C18 C17 C16 122.5(7) . . ?
C17 C18 C19 119.0(7) . . ?
C14 C19 C18 118.7(7) . . ?
C21 C20 C5 121.3(5) . . ?
C25 C20 C5 119.3(5) . . ?
C25 C20 C21 119.3(5) . . ?
C22 C21 C20 119.8(6) . . ?
C21 C22 C23 120.9(7) . . ?
C22 C23 C26 120.0(7) . . ?
C24 C23 C22 118.5(6) . . ?
C24 C23 C26 121.5(7) . . ?
C23 C24 C25 121.3(6) . . ?
C20 C25 C24 120.0(6) . . ?
C28 C27 S3 120.0(4) . . ?
C28 C27 C32 121.3(5) . . ?
C32 C27 S3 118.7(4) . . ?
C27 C28 C29 118.4(6) . . ?
C30 C29 C28 119.9(6) . . ?
C31 C30 C29 120.9(6) . . ?
C30 C31 C32 119.7(6) . . ?
C27 C32 C31 119.7(6) . . ?
Cl2 C33 Cl1 110.7(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.633
_oxdiff_exptl_absorpt_empirical_full_min 0.546
####################################################################### 
# 
# 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_k10909-myc-b
_database_code_depnum_ccdc_archive 'CCDC 2049101'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2020-12-08 deposited with the CCDC.	2022-10-14 downloaded from the CCDC.
;
_audit_creation_date             2020-09-09
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H12 O4 S'
_chemical_formula_sum            'C19 H12 O4 S'
_chemical_formula_weight         336.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C35 H24 S3 O8'
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                   14.0549(2)
_cell_length_b                   7.12140(10)
_cell_length_c                   14.8120(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.9180(10)
_cell_angle_gamma                90
_cell_volume                     1481.71(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19120
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.9750
_cell_measurement_theta_min      2.0550
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.240
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.56a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.5
_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  0.0343
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31306
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.965
_diffrn_reflns_theta_min         2.752
_diffrn_ambient_temperature      113(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 0.971
_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  38.00   0.50    2.82    --   10.60 -82.00 108.21  234
  2  ω    -17.00 100.00   0.50    2.82    --   10.60  82.00 150.00  234
  3  ω    -15.00 100.00   0.50    2.82    --   10.60  77.00  30.00  230
  4  ω    -79.00  36.00   0.50    2.82    --   10.60 -77.00 150.00  230
  5  ω    -79.00  41.00   0.50    2.82    --   10.60 -57.00-150.00  240
  6  ω    -15.00 100.00   0.50    2.82    --   10.60  77.00 -60.00  230
  7  ω    -68.00  35.00   0.50    2.82    --   10.60 -82.00-150.00  206
  8  ω      0.00 100.00   0.50    2.82    --   10.60  82.00  60.00  200
  9  ω     63.00  89.00   0.50    2.82    --   10.60  77.00  90.00   52
 10  ω    -12.00  76.00   0.50    2.82    --   10.60  82.00  30.00  176
 11  ω    -78.00  -3.00   0.50    2.82    --   10.60 -79.00  17.65  150
 12  ω     -7.00  54.00   0.50    2.82    --   10.60  82.00 -30.00  122
 13  ω    -62.00  10.00   0.50    2.82    --  -10.90 -82.00 120.00  144
 14  ω    -27.00   4.00   0.50    2.82    --  -10.90 -82.00  90.00   62
 15  ω   -100.00 -49.00   0.50    2.82    --  -10.90 -82.00  90.00  102
;
_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      -0.0372354000
_diffrn_orient_matrix_UB_12      0.0103336000
_diffrn_orient_matrix_UB_13      -0.0331166000
_diffrn_orient_matrix_UB_21      0.0336439000
_diffrn_orient_matrix_UB_22      0.0274082000
_diffrn_orient_matrix_UB_23      -0.0321242000
_diffrn_orient_matrix_UB_31      0.0056175000
_diffrn_orient_matrix_UB_32      -0.0952354000
_diffrn_orient_matrix_UB_33      -0.0128487000
_diffrn_oxdiff_digest_frames     
;
01cd1435356f3fc05eadad5ac103913a41000254f19
;
_diffrn_oxdiff_digest_hkl        
;
01a76e0b9b112a5a949cad7299bfa69d9628ad
;
_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                2849
_reflns_number_total             3117
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3117
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0312
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+0.7198P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0820
_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:
 C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19)
;
_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 0.64560(2) 0.56278(5) 0.81306(2) 0.01544(10) Uani 1 1 d . . . . .
O1 O 0.40824(6) 0.66030(14) 0.66326(6) 0.0180(2) Uani 1 1 d . . . . .
O2 O 0.42808(7) 0.61038(15) 0.81031(6) 0.0235(2) Uani 1 1 d . . . . .
O3 O 0.61771(7) 0.37648(14) 0.83861(6) 0.0225(2) Uani 1 1 d . . . . .
O4 O 0.74018(6) 0.59026(15) 0.78118(6) 0.0212(2) Uani 1 1 d . . . . .
C1 C 0.46554(9) 0.63430(19) 0.73950(8) 0.0168(3) Uani 1 1 d . . . . .
C2 C 0.56734(9) 0.63997(19) 0.72490(8) 0.0154(3) Uani 1 1 d . . . . .
C3 C 0.60293(9) 0.69037(18) 0.64483(8) 0.0152(3) Uani 1 1 d . . . . .
H3 H 0.668384 0.701763 0.639246 0.018 Uiso 1 1 calc R . . . .
C4 C 0.54051(9) 0.72623(18) 0.56870(8) 0.0148(3) Uani 1 1 d . . . . .
C5 C 0.57289(9) 0.77476(18) 0.48071(8) 0.0157(3) Uani 1 1 d . . . . .
C6 C 0.66931(9) 0.8073(2) 0.46301(9) 0.0206(3) Uani 1 1 d . . . . .
H6 H 0.714775 0.799047 0.509920 0.025 Uiso 1 1 calc R . . . .
C7 C 0.69724(10) 0.8509(2) 0.37772(9) 0.0248(3) Uani 1 1 d . . . . .
H7 H 0.761326 0.870808 0.367222 0.030 Uiso 1 1 calc R . . . .
C8 C 0.62962(11) 0.8656(2) 0.30615(9) 0.0251(3) Uani 1 1 d . . . . .
H8 H 0.649094 0.894567 0.248402 0.030 Uiso 1 1 calc R . . . .
C9 C 0.53532(11) 0.8374(2) 0.32105(9) 0.0228(3) Uani 1 1 d . . . . .
H9 H 0.490988 0.848397 0.273306 0.027 Uiso 1 1 calc R . . . .
C10 C 0.50417(9) 0.79160(19) 0.40838(8) 0.0174(3) Uani 1 1 d . . . . .
C11 C 0.40633(9) 0.7631(2) 0.42541(9) 0.0207(3) Uani 1 1 d . . . . .
H11 H 0.361765 0.773667 0.377847 0.025 Uiso 1 1 calc R . . . .
C12 C 0.37594(9) 0.72077(19) 0.50924(9) 0.0196(3) Uani 1 1 d . . . . .
H12 H 0.311509 0.703887 0.519145 0.024 Uiso 1 1 calc R . . . .
C13 C 0.44391(9) 0.70306(18) 0.58067(8) 0.0154(3) Uani 1 1 d . . . . .
C14 C 0.62857(8) 0.71521(19) 0.90487(8) 0.0151(3) Uani 1 1 d . . . . .
C15 C 0.64138(9) 0.90692(19) 0.89329(8) 0.0176(3) Uani 1 1 d . . . . .
H15 H 0.656940 0.955415 0.837385 0.021 Uiso 1 1 calc R . . . .
C16 C 0.63048(9) 1.0245(2) 0.96682(9) 0.0190(3) Uani 1 1 d . . . . .
H16 H 0.637423 1.153607 0.960114 0.023 Uiso 1 1 calc R . . . .
C17 C 0.60921(9) 0.9502(2) 1.05049(9) 0.0199(3) Uani 1 1 d . . . . .
H17 H 0.603253 1.029765 1.099768 0.024 Uiso 1 1 calc R . . . .
C18 C 0.59679(9) 0.7587(2) 1.06116(8) 0.0207(3) Uani 1 1 d . . . . .
H18 H 0.582591 0.710193 1.117433 0.025 Uiso 1 1 calc R . . . .
C19 C 0.60555(9) 0.6389(2) 0.98785(8) 0.0179(3) Uani 1 1 d . . . . .
H19 H 0.596205 0.510346 0.994103 0.022 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O3 1.4377(10) . ?
S1 O4 1.4389(9) . ?
S1 C2 1.7667(12) . ?
S1 C14 1.7626(13) . ?
O1 C1 1.3774(15) . ?
O1 C13 1.3716(15) . ?
O2 C1 1.2014(15) . ?
C1 C2 1.4548(17) . ?
C2 C3 1.3511(17) . ?
C3 H3 0.9300 . ?
C3 C4 1.4283(17) . ?
C4 C5 1.4370(17) . ?
C4 C13 1.3850(17) . ?
C5 C6 1.4081(18) . ?
C5 C10 1.4233(17) . ?
C6 H6 0.9300 . ?
C6 C7 1.3710(18) . ?
C7 H7 0.9300 . ?
C7 C8 1.404(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.366(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.4175(18) . ?
C10 C11 1.4209(19) . ?
C11 H11 0.9300 . ?
C11 C12 1.3603(19) . ?
C12 H12 0.9300 . ?
C12 C13 1.4072(17) . ?
C14 C15 1.3884(19) . ?
C14 C19 1.3918(17) . ?
C15 H15 0.9300 . ?
C15 C16 1.3866(19) . ?
C16 H16 0.9300 . ?
C16 C17 1.3894(19) . ?
C17 H17 0.9300 . ?
C17 C18 1.385(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.3895(19) . ?
C19 H19 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
O3 S1 O4 118.35(6) . . ?
O3 S1 C2 108.25(6) . . ?
O3 S1 C14 108.66(6) . . ?
O4 S1 C2 105.92(6) . . ?
O4 S1 C14 108.68(6) . . ?
C14 S1 C2 106.34(6) . . ?
C13 O1 C1 122.68(10) . . ?
O1 C1 C2 115.17(10) . . ?
O2 C1 O1 118.27(11) . . ?
O2 C1 C2 126.56(12) . . ?
C1 C2 S1 118.20(9) . . ?
C3 C2 S1 119.47(9) . . ?
C3 C2 C1 122.19(11) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.32(11) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 123.65(11) . . ?
C13 C4 C3 117.16(11) . . ?
C13 C4 C5 119.10(11) . . ?
C6 C5 C4 122.99(11) . . ?
C6 C5 C10 118.63(12) . . ?
C10 C5 C4 118.38(11) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.06(12) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.34(13) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.22(12) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.82(12) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 C5 118.93(12) . . ?
C9 C10 C11 121.68(12) . . ?
C11 C10 C5 119.39(12) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 C10 121.94(12) . . ?
C12 C11 H11 119.0 . . ?
C11 C12 H12 120.7 . . ?
C11 C12 C13 118.69(12) . . ?
C13 C12 H12 120.7 . . ?
O1 C13 C4 121.99(11) . . ?
O1 C13 C12 115.55(11) . . ?
C4 C13 C12 122.46(12) . . ?
C15 C14 S1 119.26(10) . . ?
C15 C14 C19 121.87(12) . . ?
C19 C14 S1 118.85(11) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 C14 118.60(12) . . ?
C16 C15 H15 120.7 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.21(13) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.59(13) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.04(12) . . ?
C19 C18 H18 120.0 . . ?
C14 C19 H19 120.7 . . ?
C18 C19 C14 118.67(13) . . ?
C18 C19 H19 120.7 . . ?

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 C2 C3 C4 170.66(10) . . . . ?
S1 C14 C15 C16 -178.12(9) . . . . ?
S1 C14 C19 C18 176.87(10) . . . . ?
O1 C1 C2 S1 -167.70(9) . . . . ?
O1 C1 C2 C3 7.95(19) . . . . ?
O2 C1 C2 S1 12.6(2) . . . . ?
O2 C1 C2 C3 -171.73(14) . . . . ?
O3 S1 C2 C1 54.09(12) . . . . ?
O3 S1 C2 C3 -121.69(11) . . . . ?
O3 S1 C14 C15 -173.43(10) . . . . ?
O3 S1 C14 C19 8.58(12) . . . . ?
O4 S1 C2 C1 -178.03(10) . . . . ?
O4 S1 C2 C3 6.19(13) . . . . ?
O4 S1 C14 C15 56.53(12) . . . . ?
O4 S1 C14 C19 -121.46(10) . . . . ?
C1 O1 C13 C4 -1.12(19) . . . . ?
C1 O1 C13 C12 178.59(12) . . . . ?
C1 C2 C3 C4 -4.9(2) . . . . ?
C2 S1 C14 C15 -57.10(11) . . . . ?
C2 S1 C14 C19 124.91(10) . . . . ?
C2 C3 C4 C5 -178.03(13) . . . . ?
C2 C3 C4 C13 -1.34(19) . . . . ?
C3 C4 C5 C6 -5.6(2) . . . . ?
C3 C4 C5 C10 174.75(12) . . . . ?
C3 C4 C13 O1 4.43(19) . . . . ?
C3 C4 C13 C12 -175.26(12) . . . . ?
C4 C5 C6 C7 179.13(14) . . . . ?
C4 C5 C10 C9 -179.32(12) . . . . ?
C4 C5 C10 C11 0.97(19) . . . . ?
C5 C4 C13 O1 -178.72(12) . . . . ?
C5 C4 C13 C12 1.6(2) . . . . ?
C5 C6 C7 C8 0.6(2) . . . . ?
C5 C10 C11 C12 0.3(2) . . . . ?
C6 C5 C10 C9 1.00(19) . . . . ?
C6 C5 C10 C11 -178.71(12) . . . . ?
C6 C7 C8 C9 0.3(2) . . . . ?
C7 C8 C9 C10 -0.5(2) . . . . ?
C8 C9 C10 C5 -0.2(2) . . . . ?
C8 C9 C10 C11 179.54(14) . . . . ?
C9 C10 C11 C12 -179.40(14) . . . . ?
C10 C5 C6 C7 -1.2(2) . . . . ?
C10 C11 C12 C13 -0.7(2) . . . . ?
C11 C12 C13 O1 179.98(12) . . . . ?
C11 C12 C13 C4 -0.3(2) . . . . ?
C13 O1 C1 O2 174.82(12) . . . . ?
C13 O1 C1 C2 -4.88(18) . . . . ?
C13 C4 C5 C6 177.79(13) . . . . ?
C13 C4 C5 C10 -1.88(19) . . . . ?
C14 S1 C2 C1 -62.52(12) . . . . ?
C14 S1 C2 C3 121.71(11) . . . . ?
C14 C15 C16 C17 1.37(19) . . . . ?
C15 C14 C19 C18 -1.07(19) . . . . ?
C15 C16 C17 C18 -1.3(2) . . . . ?
C16 C17 C18 C19 0.0(2) . . . . ?
C17 C18 C19 C14 1.17(19) . . . . ?
C19 C14 C15 C16 -0.20(19) . . . . ?

_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 1.570
_oxdiff_exptl_absorpt_empirical_full_min 0.632
####################################################################### 
# 
# 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_k10911-myc-a
_database_code_depnum_ccdc_archive 'CCDC 2049103'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2020-12-08 deposited with the CCDC.	2022-10-14 downloaded from the CCDC.
;
_audit_creation_date             2020-11-10
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H32 O9 S3'
_chemical_formula_sum            'C35 H32 O9 S3'
_chemical_formula_weight         692.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C33 H28 O9 S3'
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                   15.6949(6)
_cell_length_b                   12.8939(4)
_cell_length_c                   17.0029(7)
_cell_angle_alpha                90
_cell_angle_beta                 111.187(4)
_cell_angle_gamma                90
_cell_volume                     3208.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11164
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.5970
_cell_measurement_theta_min      2.0320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.288
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.56a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26586
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.036
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -6.00  22.00   0.50   72.16    --   10.60  82.00  30.00   56
  2  ω     28.00  99.00   0.50   72.16    --   10.60  82.00  30.00  142
  3  ω    -69.00  34.00   0.50   72.16    --   10.60 -77.00-120.00  206
  4  ω    -15.00 100.00   0.50   72.16    --   10.60  82.00 -30.00  230
  5  ω     -9.00  17.00   0.50   72.16    --   10.60  82.00-180.00   52
  6  ω     47.00  84.00   0.50   72.16    --   10.60  82.00-180.00   74
  7  ω     -2.00  31.00   0.50   72.16    --   10.60  82.00  60.00   66
  8  ω     35.00  64.00   0.50   72.16    --  -10.90  38.00   0.00   58
  9  ω     46.00  72.00   0.50   72.16    --  -10.90  77.00  60.00   52
 10  ω    -34.00  52.00   0.50   72.16    --  -10.90  57.00 -30.00  172
;
_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      -0.0086250000
_diffrn_orient_matrix_UB_12      0.0493492000
_diffrn_orient_matrix_UB_13      0.0141084000
_diffrn_orient_matrix_UB_21      -0.0293128000
_diffrn_orient_matrix_UB_22      -0.0234067000
_diffrn_orient_matrix_UB_23      0.0182697000
_diffrn_orient_matrix_UB_31      0.0375553000
_diffrn_orient_matrix_UB_32      -0.0069129000
_diffrn_orient_matrix_UB_33      0.0383380000
_diffrn_oxdiff_digest_frames     
;
01c5498c83eab05de7792241a2f2814e36000251768
;
_diffrn_oxdiff_digest_hkl        
;
0197fd177c3916c1ee6aa2f9a36c16a207518a
;
_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                3932
_reflns_number_total             5595
_reflns_odcompleteness_completeness 98.34
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.379
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         5595
_refine_ls_number_restraints     1434
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0852
_refine_ls_restrained_S_all      1.028
_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)+(0.1155P)²+7.7502P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2219
_refine_ls_wR_factor_ref         0.2396
_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, All O(H) groups
2. 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 C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim O1 \\sim O2 \\sim O3 \\sim O4 \\sim O5 \\sim O6 \\sim
O7 \\sim O8 \\sim O9 \\sim S1 \\sim S2 \\sim S3: within 3.8A with sigma of 0.01
and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C9(H9), C10(H10), C12(H12), C13(H13), C16(H16), C17(H17), C18(H18),
 C19(H19), C20(H20), C22(H22), C25(H25), C26(H26), C30(H30), C31(H31), C33(H33),
  C34(H34)
3.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C27(H27B,H27A,H27C), C28(H28C,H28A,H28B), C35(H35B,H35A,
 H35C)
3.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
S1 S 0.38738(11) 0.18591(14) 0.12224(11) 0.0718(5) Uani 1 1 d . U . . .
S2 S 0.35737(9) 0.50262(13) 0.20425(9) 0.0571(4) Uani 1 1 d . U . . .
S3 S 0.68571(8) 0.58962(11) 0.15901(8) 0.0469(4) Uani 1 1 d . U . . .
O1 O 0.6180(3) 0.4093(3) 0.0319(2) 0.0543(9) Uani 1 1 d . U . . .
H1 H 0.666562 0.441003 0.050277 0.081 Uiso 1 1 calc GR . . . .
O2 O 0.4510(3) 0.1489(4) 0.0864(3) 0.0813(13) Uani 1 1 d . U . . .
O3 O 0.3052(3) 0.1275(4) 0.1085(3) 0.0900(15) Uani 1 1 d . U . . .
O4 O 0.2703(3) 0.4682(4) 0.1438(3) 0.0836(13) Uani 1 1 d . U . . .
O5 O 0.3879(3) 0.4625(3) 0.2879(2) 0.0657(10) Uani 1 1 d . U . . .
O6 O 0.6128(2) 0.6316(3) 0.4764(2) 0.0493(8) Uani 1 1 d . U . . .
O7 O 0.6055(3) 0.8265(3) 0.4434(2) 0.0553(9) Uani 1 1 d . U . . .
O8 O 0.6642(2) 0.6958(3) 0.1340(2) 0.0562(9) Uani 1 1 d . U . . .
O9 O 0.7398(2) 0.5346(3) 0.1187(2) 0.0607(10) Uani 1 1 d . U . . .
C1 C 0.5661(3) 0.4342(4) 0.0774(3) 0.0478(11) Uani 1 1 d . U . . .
C2 C 0.4892(4) 0.3732(5) 0.0629(3) 0.0532(11) Uani 1 1 d . U . . .
H2 H 0.478893 0.318427 0.025004 0.064 Uiso 1 1 calc R . . . .
C3 C 0.4278(4) 0.3899(5) 0.1017(3) 0.0537(11) Uani 1 1 d . U . . .
C4 C 0.4423(3) 0.4747(4) 0.1582(3) 0.0476(10) Uani 1 1 d . U . . .
C5 C 0.5219(3) 0.5353(4) 0.1781(3) 0.0434(9) Uani 1 1 d . U . . .
C6 C 0.5838(3) 0.5148(4) 0.1369(3) 0.0443(10) Uani 1 1 d . U . . .
C7 C 0.3512(4) 0.3112(5) 0.0819(4) 0.0640(12) Uani 1 1 d . U . . .
H7A H 0.321002 0.306535 0.021172 0.077 Uiso 1 1 calc R . . . .
H7B H 0.306563 0.335864 0.104856 0.077 Uiso 1 1 calc R . . . .
C8 C 0.4458(4) 0.2026(5) 0.2309(4) 0.0590(12) Uani 1 1 d . U . . .
C9 C 0.3979(4) 0.2036(5) 0.2859(4) 0.0656(13) Uani 1 1 d . U . . .
H9 H 0.334769 0.194937 0.265306 0.079 Uiso 1 1 calc R . . . .
C10 C 0.4443(4) 0.2175(5) 0.3699(4) 0.0636(13) Uani 1 1 d . U . . .
H10 H 0.412724 0.217437 0.406851 0.076 Uiso 1 1 calc R . . . .
C11 C 0.5375(4) 0.2315(5) 0.4009(4) 0.0602(13) Uani 1 1 d . U . . .
C12 C 0.5837(4) 0.2331(5) 0.3442(4) 0.0640(14) Uani 1 1 d . U . . .
H12 H 0.646480 0.244335 0.364305 0.077 Uiso 1 1 calc R . . . .
C13 C 0.5389(4) 0.2187(5) 0.2613(4) 0.0599(12) Uani 1 1 d . U . . .
H13 H 0.570541 0.219528 0.224435 0.072 Uiso 1 1 calc R . . . .
C14 C 0.5868(5) 0.2410(6) 0.4903(5) 0.0863(19) Uani 1 1 d . U . . .
H14A H 0.613886 0.175480 0.512503 0.129 Uiso 1 1 calc GR . . . .
H14B H 0.545447 0.261532 0.517470 0.129 Uiso 1 1 calc GR . . . .
H14C H 0.633843 0.292349 0.500414 0.129 Uiso 1 1 calc GR . . . .
C15 C 0.3452(3) 0.6373(5) 0.2083(3) 0.0516(10) Uani 1 1 d . U . . .
C16 C 0.3611(3) 0.6852(5) 0.2844(3) 0.0507(10) Uani 1 1 d . U . . .
H16 H 0.381666 0.647318 0.334339 0.061 Uiso 1 1 calc R . . . .
C17 C 0.3458(4) 0.7906(5) 0.2854(4) 0.0619(12) Uani 1 1 d . U . . .
H17 H 0.356015 0.823314 0.336813 0.074 Uiso 1 1 calc R . . . .
C18 C 0.3156(4) 0.8493(6) 0.2118(4) 0.0731(14) Uani 1 1 d . U . . .
H18 H 0.308779 0.920830 0.213154 0.088 Uiso 1 1 calc R . . . .
C19 C 0.2962(4) 0.7966(6) 0.1367(4) 0.0737(15) Uani 1 1 d . U . . .
H19 H 0.272965 0.833781 0.086566 0.088 Uiso 1 1 calc R . . . .
C20 C 0.3095(4) 0.6928(5) 0.1324(4) 0.0618(12) Uani 1 1 d . U . . .
H20 H 0.295277 0.659535 0.080722 0.074 Uiso 1 1 calc R . . . .
C21 C 0.5442(3) 0.6164(4) 0.2452(3) 0.0407(9) Uani 1 1 d . U . . .
C22 C 0.5702(3) 0.5833(4) 0.3289(3) 0.0395(9) Uani 1 1 d . U . . .
H22 H 0.574344 0.512772 0.341258 0.047 Uiso 1 1 calc R . . . .
C23 C 0.5900(3) 0.6557(4) 0.3935(3) 0.0398(9) Uani 1 1 d . U . . .
C24 C 0.5850(3) 0.7621(4) 0.3752(3) 0.0448(10) Uani 1 1 d . U . . .
C25 C 0.5602(3) 0.7941(4) 0.2924(3) 0.0468(10) Uani 1 1 d . U . . .
H25 H 0.556967 0.864498 0.279870 0.056 Uiso 1 1 calc R . . . .
C26 C 0.5399(3) 0.7215(4) 0.2279(3) 0.0455(9) Uani 1 1 d . U . . .
H26 H 0.523341 0.743913 0.172324 0.055 Uiso 1 1 calc R . . . .
C27 C 0.6202(4) 0.5246(4) 0.4985(4) 0.0566(14) Uani 1 1 d . U . . .
H27B H 0.635106 0.517754 0.558175 0.085 Uiso 1 1 calc GR . . . .
H27A H 0.667482 0.493301 0.483066 0.085 Uiso 1 1 calc GR . . . .
H27C H 0.563141 0.490616 0.469044 0.085 Uiso 1 1 calc GR . . . .
C28 C 0.5859(4) 0.9345(4) 0.4284(4) 0.0683(16) Uani 1 1 d . U . . .
H28C H 0.623648 0.963130 0.400229 0.102 Uiso 1 1 calc GR . . . .
H28A H 0.598250 0.969477 0.481198 0.102 Uiso 1 1 calc GR . . . .
H28B H 0.522755 0.943326 0.393677 0.102 Uiso 1 1 calc GR . . . .
C29 C 0.7464(3) 0.5833(4) 0.2677(3) 0.0434(10) Uani 1 1 d . U . . .
C30 C 0.7787(4) 0.4884(4) 0.3048(4) 0.0548(12) Uani 1 1 d . U . . .
H30 H 0.765692 0.427469 0.273372 0.066 Uiso 1 1 calc R . . . .
C31 C 0.8311(4) 0.4870(5) 0.3900(4) 0.0643(14) Uani 1 1 d . U . . .
H31 H 0.852092 0.424167 0.416921 0.077 Uiso 1 1 calc R . . . .
C32 C 0.8526(4) 0.5794(5) 0.4361(4) 0.0618(14) Uani 1 1 d . U . . .
C33 C 0.8189(3) 0.6707(5) 0.3970(4) 0.0553(12) Uani 1 1 d . U . . .
H33 H 0.832438 0.731959 0.427972 0.066 Uiso 1 1 calc R . . . .
C34 C 0.7659(3) 0.6741(4) 0.3139(3) 0.0469(10) Uani 1 1 d . U . . .
H34 H 0.742875 0.737083 0.288277 0.056 Uiso 1 1 calc R . . . .
C35 C 0.9159(5) 0.5839(7) 0.5257(5) 0.092(2) Uani 1 1 d . U . . .
H35B H 0.918504 0.653675 0.546250 0.138 Uiso 1 1 calc GR . . . .
H35A H 0.975867 0.562468 0.529617 0.138 Uiso 1 1 calc GR . . . .
H35C H 0.894138 0.538568 0.559135 0.138 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.427(4) . ?
S1 O3 1.439(4) . ?
S1 C7 1.767(7) . ?
S1 C8 1.753(6) . ?
S2 O4 1.451(4) . ?
S2 O5 1.424(4) . ?
S2 C4 1.809(5) . ?
S2 C15 1.751(6) . ?
S3 O8 1.437(4) . ?
S3 O9 1.454(4) . ?
S3 C6 1.789(5) . ?
S3 C29 1.748(5) . ?
O1 C1 1.351(6) . ?
O6 C23 1.359(6) . ?
O6 C27 1.424(7) . ?
O7 C24 1.368(6) . ?
O7 C28 1.428(7) . ?
C1 C2 1.386(7) . ?
C1 C6 1.405(7) . ?
C2 C3 1.368(7) . ?
C3 C4 1.418(7) . ?
C3 C7 1.516(8) . ?
C4 C5 1.407(7) . ?
C5 C6 1.412(6) . ?
C5 C21 1.493(7) . ?
C8 C9 1.396(8) . ?
C8 C13 1.378(8) . ?
C9 C10 1.361(8) . ?
C10 C11 1.376(8) . ?
C11 C12 1.401(8) . ?
C11 C14 1.440(9) . ?
C12 C13 1.341(8) . ?
C15 C16 1.373(7) . ?
C15 C20 1.402(8) . ?
C16 C17 1.382(8) . ?
C17 C18 1.391(9) . ?
C18 C19 1.381(9) . ?
C19 C20 1.360(9) . ?
C21 C22 1.398(7) . ?
C21 C26 1.383(7) . ?
C22 C23 1.389(6) . ?
C23 C24 1.403(7) . ?
C24 C25 1.380(7) . ?
C25 C26 1.389(7) . ?
C29 C30 1.387(8) . ?
C29 C34 1.382(7) . ?
C30 C31 1.384(8) . ?
C31 C32 1.398(8) . ?
C32 C33 1.361(8) . ?
C32 C35 1.490(9) . ?
C33 C34 1.357(8) . ?

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 118.7(3) . . ?
O2 S1 C7 108.5(3) . . ?
O2 S1 C8 108.1(3) . . ?
O3 S1 C7 105.8(3) . . ?
O3 S1 C8 109.4(3) . . ?
C8 S1 C7 105.6(3) . . ?
O4 S2 C4 106.6(2) . . ?
O4 S2 C15 104.1(3) . . ?
O5 S2 O4 119.2(3) . . ?
O5 S2 C4 109.0(2) . . ?
O5 S2 C15 108.9(3) . . ?
C15 S2 C4 108.8(2) . . ?
O8 S3 O9 116.0(2) . . ?
O8 S3 C6 110.8(2) . . ?
O8 S3 C29 109.7(2) . . ?
O9 S3 C6 105.5(2) . . ?
O9 S3 C29 106.8(2) . . ?
C29 S3 C6 107.5(2) . . ?
C23 O6 C27 117.4(4) . . ?
C24 O7 C28 118.1(5) . . ?
O1 C1 C2 115.5(5) . . ?
O1 C1 C6 125.8(4) . . ?
C2 C1 C6 118.7(4) . . ?
C3 C2 C1 123.0(5) . . ?
C2 C3 C4 118.7(5) . . ?
C2 C3 C7 115.3(5) . . ?
C4 C3 C7 125.9(5) . . ?
C3 C4 S2 118.9(4) . . ?
C5 C4 S2 121.0(4) . . ?
C5 C4 C3 120.1(4) . . ?
C4 C5 C6 119.1(4) . . ?
C4 C5 C21 121.0(4) . . ?
C6 C5 C21 119.8(4) . . ?
C1 C6 S3 118.6(3) . . ?
C1 C6 C5 120.2(4) . . ?
C5 C6 S3 121.2(4) . . ?
C3 C7 S1 114.1(4) . . ?
C9 C8 S1 120.3(4) . . ?
C13 C8 S1 119.6(4) . . ?
C13 C8 C9 120.1(6) . . ?
C10 C9 C8 119.4(6) . . ?
C9 C10 C11 120.7(6) . . ?
C10 C11 C12 118.8(6) . . ?
C10 C11 C14 120.4(6) . . ?
C12 C11 C14 120.7(6) . . ?
C13 C12 C11 121.1(6) . . ?
C12 C13 C8 119.8(5) . . ?
C16 C15 S2 119.8(4) . . ?
C16 C15 C20 120.9(6) . . ?
C20 C15 S2 118.9(5) . . ?
C15 C16 C17 118.8(6) . . ?
C16 C17 C18 121.9(6) . . ?
C19 C18 C17 117.0(7) . . ?
C20 C19 C18 123.1(6) . . ?
C19 C20 C15 118.1(6) . . ?
C22 C21 C5 117.7(4) . . ?
C26 C21 C5 123.0(4) . . ?
C26 C21 C22 119.3(5) . . ?
C23 C22 C21 119.9(5) . . ?
O6 C23 C22 124.6(4) . . ?
O6 C23 C24 115.2(4) . . ?
C22 C23 C24 120.2(5) . . ?
O7 C24 C23 115.4(5) . . ?
O7 C24 C25 125.2(5) . . ?
C25 C24 C23 119.4(5) . . ?
C24 C25 C26 120.3(5) . . ?
C21 C26 C25 120.8(5) . . ?
C30 C29 S3 119.5(4) . . ?
C34 C29 S3 119.1(4) . . ?
C34 C29 C30 121.3(5) . . ?
C31 C30 C29 118.0(5) . . ?
C30 C31 C32 120.5(6) . . ?
C31 C32 C35 122.9(6) . . ?
C33 C32 C31 119.4(6) . . ?
C33 C32 C35 117.6(6) . . ?
C34 C33 C32 121.3(5) . . ?
C33 C34 C29 119.4(5) . . ?

_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 1.744
_oxdiff_exptl_absorpt_empirical_full_min 0.622
####################################################################### 
# 
# 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_k10912-myc-b
_database_code_depnum_ccdc_archive 'CCDC 2049102'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2020-12-08 deposited with the CCDC.	2022-10-14 downloaded from the CCDC.
;
_audit_creation_date             2020-12-08
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6139)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H32 O9 S3'
_chemical_formula_sum            'C35 H32 O9 S3'
_chemical_formula_weight         692.78
_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                   15.5860(3)
_cell_length_b                   12.8979(2)
_cell_length_c                   16.9919(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.673(2)
_cell_angle_gamma                90
_cell_volume                     3151.85(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21454
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.9020
_cell_measurement_theta_min      2.1450
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.293
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.56a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_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  0.0334
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            40771
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.121
_diffrn_ambient_temperature      113(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    -27.00 100.00   0.50   30.65    --   10.60  38.00   0.00  254
  2  ω    -20.00 100.00   0.50   30.65    --   10.60  57.00 -60.00  240
  3  ω    -17.00 100.00   0.50   30.65    --   10.60  82.00   0.00  234
  4  ω    -17.00 100.00   0.50   30.65    --   10.60  82.00  30.00  234
  5  ω    -15.00 100.00   0.50   30.65    --   10.60  77.00 -90.00  230
  6  ω    -41.00  75.00   0.50   30.65    --  -10.90  57.00-120.00  232
  7  ω    -54.00  19.00   0.50   30.65    --  -10.90 -57.00-120.00  146
  8  ω    -94.00 -61.00   0.50   30.65    --  -10.90 -57.00-120.00   66
;
_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      -0.0317394000
_diffrn_orient_matrix_UB_12      -0.0335325000
_diffrn_orient_matrix_UB_13      0.0081500000
_diffrn_orient_matrix_UB_21      -0.0193115000
_diffrn_orient_matrix_UB_22      0.0429573000
_diffrn_orient_matrix_UB_23      0.0134032000
_diffrn_orient_matrix_UB_31      -0.0324793000
_diffrn_orient_matrix_UB_32      0.0071859000
_diffrn_orient_matrix_UB_33      -0.0424291000
_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                4909
_reflns_number_total             5551
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         1.437
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         5551
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0897
_refine_ls_restrained_S_all      1.160
_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)+(0.0586P)²+12.0123P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2108
_refine_ls_wR_factor_ref         0.2145
_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, All O(H) groups
2. Rigid bond restraints
 C11, C14
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 7.7
 C18, C21
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 12
3. Uiso/Uaniso restraints and constraints
Uanis(C21) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
4.a Riding coordinates:
 O1(H1)
4.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C9(H9), C10(H10), C12(H12), C13(H13), C16(H16), C17(H17), C19(H19),
 C20(H20), C23(H23), C26(H26), C27(H27), C30(H30), C31(H31), C32(H32), C33(H33),
  C34(H34)
4.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C21(H21A,H21B,H21C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.61827(13) -0.30203(15) 0.88061(13) 0.0745(6) Uani 1 1 d . . . . .
S2 S 0.64323(9) 0.01431(12) 0.80141(9) 0.0490(4) Uani 1 1 d . . . . .
S3 S 0.30317(9) 0.08536(11) 0.83042(8) 0.0423(3) Uani 1 1 d . . . . .
O1 O 0.3743(3) -0.0949(3) 0.9592(2) 0.0526(10) Uani 1 1 d . . . . .
H1 H 0.319310 -0.075808 0.931573 0.079 Uiso 1 1 d R U . . .
O2 O 0.5534(4) -0.3446(4) 0.9140(3) 0.0815(15) Uani 1 1 d . . . . .
O3 O 0.7035(4) -0.3571(5) 0.8965(4) 0.107(2) Uani 1 1 d . . . . .
O4 O 0.7312(3) -0.0152(4) 0.8656(3) 0.0778(15) Uani 1 1 d . . . . .
O5 O 0.6164(3) -0.0316(3) 0.7184(3) 0.0623(11) Uani 1 1 d . . . . .
O6 O 0.3828(3) 0.1259(3) 0.5170(2) 0.0465(9) Uani 1 1 d . . . . .
O7 O 0.3852(3) 0.3220(3) 0.5467(2) 0.0525(10) Uani 1 1 d . . . . .
O8 O 0.2499(3) 0.0297(3) 0.8712(3) 0.0561(10) Uani 1 1 d . . . . .
O9 O 0.3208(3) 0.1927(3) 0.8527(2) 0.0513(10) Uani 1 1 d . . . . .
C1 C 0.4285(4) -0.0655(4) 0.9178(3) 0.0421(12) Uani 1 1 d . . . . .
C2 C 0.5094(4) -0.1215(4) 0.9369(3) 0.0463(13) Uani 1 1 d . . . . .
H2 H 0.521969 -0.176448 0.977059 0.056 Uiso 1 1 calc R U . . .
C3 C 0.5725(4) -0.1016(4) 0.9007(3) 0.0449(12) Uani 1 1 d . . . . .
C4 C 0.5555(3) -0.0177(4) 0.8430(3) 0.0392(11) Uani 1 1 d . . . . .
C5 C 0.4727(3) 0.0389(4) 0.8193(3) 0.0348(10) Uani 1 1 d . . . . .
C6 C 0.4091(3) 0.0150(4) 0.8579(3) 0.0374(11) Uani 1 1 d . . . . .
C7 C 0.6526(4) -0.1763(5) 0.9232(4) 0.0652(18) Uani 1 1 d . . . . .
H7A H 0.683407 -0.181296 0.986007 0.078 Uiso 1 1 calc R U . . .
H7B H 0.698615 -0.148730 0.901473 0.078 Uiso 1 1 calc R U . . .
C8 C 0.5590(4) -0.2851(5) 0.7707(4) 0.0579(15) Uani 1 1 d . . . . .
C9 C 0.6090(5) -0.2805(6) 0.7193(5) 0.074(2) Uani 1 1 d . . . . .
H9 H 0.674894 -0.285132 0.742694 0.088 Uiso 1 1 calc R U . . .
C10 C 0.5603(5) -0.2689(6) 0.6331(5) 0.072(2) Uani 1 1 d . . . . .
H10 H 0.593381 -0.265641 0.596408 0.086 Uiso 1 1 calc R U . . .
C11 C 0.4657(5) -0.2619(6) 0.5988(5) 0.073(2) Uani 1 1 d . U . . .
C12 C 0.4169(5) -0.2627(6) 0.6521(5) 0.076(2) Uani 1 1 d . . . . .
H12 H 0.351295 -0.254551 0.628543 0.091 Uiso 1 1 calc R U . . .
C13 C 0.4624(5) -0.2749(5) 0.7375(5) 0.0662(18) Uani 1 1 d . . . . .
H13 H 0.429159 -0.276402 0.774054 0.079 Uiso 1 1 calc R U . . .
C14 C 0.4191(7) -0.2665(8) 0.5101(6) 0.106(3) Uani 1 1 d . U . . .
H14A H 0.393091 -0.336087 0.493566 0.159 Uiso 1 1 calc R U . . .
H14B H 0.462792 -0.251321 0.482854 0.159 Uiso 1 1 calc R U . . .
H14C H 0.368706 -0.215366 0.491825 0.159 Uiso 1 1 calc R U . . .
C15 C 0.6494(3) 0.1494(5) 0.7928(3) 0.0438(12) Uani 1 1 d . . . . .
C16 C 0.6330(3) 0.1912(5) 0.7131(3) 0.0459(13) Uani 1 1 d . . . . .
H16 H 0.614467 0.148769 0.663669 0.055 Uiso 1 1 calc R U . . .
C17 C 0.6446(4) 0.2974(5) 0.7084(5) 0.0634(17) Uani 1 1 d . . . . .
H17 H 0.635429 0.328373 0.655014 0.076 Uiso 1 1 calc R U . . .
C18 C 0.6692(5) 0.3585(6) 0.7805(6) 0.082(2) Uani 1 1 d . U . . .
C19 C 0.6874(5) 0.3144(7) 0.8590(5) 0.076(2) Uani 1 1 d . . . . .
H19 H 0.706121 0.356754 0.908576 0.091 Uiso 1 1 calc R U . . .
C20 C 0.6784(4) 0.2093(6) 0.8657(4) 0.0612(17) Uani 1 1 d . . . . .
H20 H 0.691925 0.178184 0.919861 0.073 Uiso 1 1 calc R U . . .
C21 C 0.6589(8) 0.4678(9) 0.7631(8) 0.131(3) Uani 1 1 d . U . . .
H21A H 0.601061 0.492090 0.767038 0.197 Uiso 1 1 calc R U . . .
H21B H 0.656745 0.481033 0.705618 0.197 Uiso 1 1 calc R U . . .
H21C H 0.711739 0.504847 0.804919 0.197 Uiso 1 1 calc R U . . .
C22 C 0.4483(3) 0.1187(4) 0.7502(3) 0.0323(10) Uani 1 1 d . . . . .
C23 C 0.4246(3) 0.0831(4) 0.6665(3) 0.0335(10) Uani 1 1 d . . . . .
H23 H 0.423029 0.010814 0.655308 0.040 Uiso 1 1 calc R U . . .
C24 C 0.4033(3) 0.1536(4) 0.6003(3) 0.0348(10) Uani 1 1 d . . . . .
C25 C 0.4052(3) 0.2595(4) 0.6167(3) 0.0391(11) Uani 1 1 d . . . . .
C26 C 0.4267(3) 0.2944(4) 0.6985(3) 0.0404(11) Uani 1 1 d . . . . .
H26 H 0.426817 0.366625 0.709379 0.048 Uiso 1 1 calc R U . . .
C27 C 0.4482(3) 0.2239(4) 0.7654(3) 0.0382(11) Uani 1 1 d . . . . .
H27 H 0.462793 0.248260 0.821882 0.046 Uiso 1 1 calc R U . . .
C28 C 0.3791(4) 0.0185(5) 0.4981(3) 0.0526(14) Uani 1 1 d . . . . .
H28A H 0.438581 -0.013880 0.532857 0.079 Uiso 1 1 calc R U . . .
H28B H 0.367209 0.009145 0.437509 0.079 Uiso 1 1 calc R U . . .
H28C H 0.329044 -0.013999 0.510723 0.079 Uiso 1 1 calc R U . . .
C29 C 0.4072(4) 0.4297(4) 0.5599(4) 0.0583(16) Uani 1 1 d . . . . .
H29A H 0.369444 0.461695 0.588008 0.087 Uiso 1 1 calc R U . . .
H29B H 0.394001 0.463554 0.504842 0.087 Uiso 1 1 calc R U . . .
H29C H 0.473266 0.437901 0.596038 0.087 Uiso 1 1 calc R U . . .
C30 C 0.2151(4) -0.0261(5) 0.6867(4) 0.0551(15) Uani 1 1 d . . . . .
H30 H 0.232313 -0.085414 0.722627 0.066 Uiso 1 1 calc R U . . .
C31 C 0.1624(5) -0.0363(6) 0.5999(4) 0.078(2) Uani 1 1 d . . . . .
H31 H 0.143557 -0.103262 0.576160 0.094 Uiso 1 1 calc R U . . .
C32 C 0.1373(5) 0.0502(6) 0.5477(4) 0.075(2) Uani 1 1 d . . . . .
H32 H 0.100974 0.042918 0.488494 0.090 Uiso 1 1 calc R U . . .
C33 C 0.1651(4) 0.1457(5) 0.5821(4) 0.0582(17) Uani 1 1 d . . . . .
H33 H 0.148023 0.204792 0.545972 0.070 Uiso 1 1 calc R U . . .
C34 C 0.2174(4) 0.1592(4) 0.6681(4) 0.0479(13) Uani 1 1 d . . . . .
H34 H 0.236112 0.226427 0.691193 0.058 Uiso 1 1 calc R U . . .
C35 C 0.2419(3) 0.0722(4) 0.7198(3) 0.0392(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.445(5) . ?
S1 O3 1.437(5) . ?
S1 C7 1.772(8) . ?
S1 C8 1.749(7) . ?
S2 O4 1.435(4) . ?
S2 O5 1.435(4) . ?
S2 C4 1.812(5) . ?
S2 C15 1.754(6) . ?
S3 O8 1.459(4) . ?
S3 O9 1.434(4) . ?
S3 C6 1.780(5) . ?
S3 C35 1.757(5) . ?
O1 H1 0.8400 . ?
O1 C1 1.346(6) . ?
O6 C24 1.372(5) . ?
O6 C28 1.419(7) . ?
O7 C25 1.369(6) . ?
O7 C29 1.428(7) . ?
C1 C2 1.378(8) . ?
C1 C6 1.403(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.371(7) . ?
C3 C4 1.415(7) . ?
C3 C7 1.505(8) . ?
C4 C5 1.400(7) . ?
C5 C6 1.418(6) . ?
C5 C22 1.496(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.378(8) . ?
C8 C13 1.395(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.374(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.363(10) . ?
C11 C12 1.388(9) . ?
C11 C14 1.400(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.357(10) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.387(7) . ?
C15 C20 1.380(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(10) . ?
C18 C19 1.376(11) . ?
C18 C21 1.436(13) . ?
C19 H19 0.9500 . ?
C19 C20 1.373(10) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.401(6) . ?
C22 C27 1.382(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(6) . ?
C24 C25 1.392(7) . ?
C25 C26 1.374(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(7) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C31 1.391(9) . ?
C30 C35 1.385(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.384(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.361(10) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.385(7) . ?

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 C7 109.6(3) . . ?
O2 S1 C8 107.8(3) . . ?
O3 S1 O2 118.4(3) . . ?
O3 S1 C7 105.3(4) . . ?
O3 S1 C8 109.4(3) . . ?
C8 S1 C7 105.9(3) . . ?
O4 S2 C4 106.6(2) . . ?
O4 S2 C15 105.0(3) . . ?
O5 S2 O4 117.9(3) . . ?
O5 S2 C4 108.2(2) . . ?
O5 S2 C15 109.4(3) . . ?
C15 S2 C4 109.4(2) . . ?
O8 S3 C6 105.3(2) . . ?
O8 S3 C35 106.6(2) . . ?
O9 S3 O8 115.8(2) . . ?
O9 S3 C6 111.0(2) . . ?
O9 S3 C35 110.2(2) . . ?
C35 S3 C6 107.3(2) . . ?
C1 O1 H1 109.7 . . ?
C24 O6 C28 117.5(4) . . ?
C25 O7 C29 118.4(4) . . ?
O1 C1 C2 115.5(5) . . ?
O1 C1 C6 125.7(5) . . ?
C2 C1 C6 118.8(4) . . ?
C1 C2 H2 118.5 . . ?
C3 C2 C1 123.0(5) . . ?
C3 C2 H2 118.5 . . ?
C2 C3 C4 118.6(5) . . ?
C2 C3 C7 115.8(5) . . ?
C4 C3 C7 125.5(5) . . ?
C3 C4 S2 118.5(4) . . ?
C5 C4 S2 121.3(4) . . ?
C5 C4 C3 120.2(4) . . ?
C4 C5 C6 119.0(4) . . ?
C4 C5 C22 120.8(4) . . ?
C6 C5 C22 120.1(4) . . ?
C1 C6 S3 119.2(4) . . ?
C1 C6 C5 120.1(5) . . ?
C5 C6 S3 120.7(4) . . ?
S1 C7 H7A 109.0 . . ?
S1 C7 H7B 109.0 . . ?
C3 C7 S1 113.1(4) . . ?
C3 C7 H7A 109.0 . . ?
C3 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C9 C8 S1 119.2(5) . . ?
C9 C8 C13 121.7(7) . . ?
C13 C8 S1 119.2(5) . . ?
C8 C9 H9 121.1 . . ?
C10 C9 C8 117.8(6) . . ?
C10 C9 H9 121.1 . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.6(6) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 C12 119.7(7) . . ?
C10 C11 C14 119.0(7) . . ?
C12 C11 C14 120.9(8) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(7) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 H13 120.6 . . ?
C12 C13 C8 118.7(6) . . ?
C12 C13 H13 120.6 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 S2 118.2(4) . . ?
C20 C15 S2 119.4(5) . . ?
C20 C15 C16 122.1(6) . . ?
C15 C16 H16 121.3 . . ?
C15 C16 C17 117.5(6) . . ?
C17 C16 H16 121.3 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.6(7) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C21 114.0(9) . . ?
C19 C18 C17 120.5(7) . . ?
C19 C18 C21 124.7(9) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 119.9(7) . . ?
C20 C19 H19 120.0 . . ?
C15 C20 H20 120.4 . . ?
C19 C20 C15 119.2(6) . . ?
C19 C20 H20 120.4 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C5 117.4(4) . . ?
C27 C22 C5 123.1(4) . . ?
C27 C22 C23 119.5(4) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(5) . . ?
C24 C23 H23 120.1 . . ?
O6 C24 C23 123.7(5) . . ?
O6 C24 C25 116.1(4) . . ?
C23 C24 C25 120.1(4) . . ?
O7 C25 C24 115.1(4) . . ?
O7 C25 C26 124.8(5) . . ?
C26 C25 C24 120.1(4) . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.1(5) . . ?
C27 C26 H26 120.0 . . ?
C22 C27 C26 120.4(4) . . ?
C22 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
O6 C28 H28A 109.5 . . ?
O6 C28 H28B 109.5 . . ?
O6 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O7 C29 H29A 109.5 . . ?
O7 C29 H29B 109.5 . . ?
O7 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 H30 120.7 . . ?
C35 C30 H30 120.7 . . ?
C35 C30 C31 118.7(6) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.6(7) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.4(6) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 119.1 . . ?
C32 C33 C34 121.9(6) . . ?
C34 C33 H33 119.1 . . ?
C33 C34 H34 120.8 . . ?
C33 C34 C35 118.3(6) . . ?
C35 C34 H34 120.8 . . ?
C30 C35 S3 118.5(4) . . ?
C30 C35 C34 121.2(5) . . ?
C34 C35 S3 120.2(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C8 C9 C10 178.9(6) . . . . ?
S1 C8 C13 C12 -179.4(6) . . . . ?
S2 C4 C5 C6 -175.9(4) . . . . ?
S2 C4 C5 C22 8.2(6) . . . . ?
S2 C15 C16 C17 -175.5(4) . . . . ?
S2 C15 C20 C19 176.9(5) . . . . ?
O1 C1 C2 C3 -179.8(5) . . . . ?
O1 C1 C6 S3 -1.4(7) . . . . ?
O1 C1 C6 C5 179.3(5) . . . . ?
O2 S1 C7 C3 -60.6(5) . . . . ?
O2 S1 C8 C9 -157.6(6) . . . . ?
O2 S1 C8 C13 23.4(6) . . . . ?
O3 S1 C7 C3 171.1(4) . . . . ?
O3 S1 C8 C9 -27.7(7) . . . . ?
O3 S1 C8 C13 153.3(6) . . . . ?
O4 S2 C4 C3 -29.3(5) . . . . ?
O4 S2 C4 C5 150.5(4) . . . . ?
O4 S2 C15 C16 124.7(4) . . . . ?
O4 S2 C15 C20 -49.4(5) . . . . ?
O5 S2 C4 C3 98.5(4) . . . . ?
O5 S2 C4 C5 -81.8(5) . . . . ?
O5 S2 C15 C16 -2.8(5) . . . . ?
O5 S2 C15 C20 -176.9(4) . . . . ?
O6 C24 C25 O7 0.6(6) . . . . ?
O6 C24 C25 C26 -178.9(4) . . . . ?
O7 C25 C26 C27 -178.4(4) . . . . ?
O8 S3 C6 C1 -8.1(5) . . . . ?
O8 S3 C6 C5 171.2(4) . . . . ?
O8 S3 C35 C30 -50.8(5) . . . . ?
O8 S3 C35 C34 126.1(4) . . . . ?
O9 S3 C6 C1 118.0(4) . . . . ?
O9 S3 C6 C5 -62.7(4) . . . . ?
O9 S3 C35 C30 -177.3(4) . . . . ?
O9 S3 C35 C34 -0.4(5) . . . . ?
C1 C2 C3 C4 2.0(8) . . . . ?
C1 C2 C3 C7 -174.8(5) . . . . ?
C2 C1 C6 S3 178.2(4) . . . . ?
C2 C1 C6 C5 -1.1(7) . . . . ?
C2 C3 C4 S2 175.5(4) . . . . ?
C2 C3 C4 C5 -4.3(8) . . . . ?
C2 C3 C7 S1 67.6(6) . . . . ?
C3 C4 C5 C6 3.8(7) . . . . ?
C3 C4 C5 C22 -172.1(5) . . . . ?
C4 S2 C15 C16 -121.1(4) . . . . ?
C4 S2 C15 C20 64.7(5) . . . . ?
C4 C3 C7 S1 -108.9(6) . . . . ?
C4 C5 C6 S3 179.6(4) . . . . ?
C4 C5 C6 C1 -1.1(7) . . . . ?
C4 C5 C22 C23 70.0(6) . . . . ?
C4 C5 C22 C27 -110.1(5) . . . . ?
C5 C22 C23 C24 -178.6(4) . . . . ?
C5 C22 C27 C26 178.7(4) . . . . ?
C6 S3 C35 C30 61.7(5) . . . . ?
C6 S3 C35 C34 -121.4(4) . . . . ?
C6 C1 C2 C3 0.6(8) . . . . ?
C6 C5 C22 C23 -105.8(5) . . . . ?
C6 C5 C22 C27 74.0(6) . . . . ?
C7 S1 C8 C9 85.2(6) . . . . ?
C7 S1 C8 C13 -93.7(6) . . . . ?
C7 C3 C4 S2 -8.0(8) . . . . ?
C7 C3 C4 C5 172.2(5) . . . . ?
C8 S1 C7 C3 55.4(5) . . . . ?
C8 C9 C10 C11 0.1(11) . . . . ?
C9 C8 C13 C12 1.7(10) . . . . ?
C9 C10 C11 C12 2.4(12) . . . . ?
C9 C10 C11 C14 -170.1(8) . . . . ?
C10 C11 C12 C13 -3.0(12) . . . . ?
C11 C12 C13 C8 0.9(11) . . . . ?
C13 C8 C9 C10 -2.2(11) . . . . ?
C14 C11 C12 C13 169.5(8) . . . . ?
C15 S2 C4 C3 -142.4(4) . . . . ?
C15 S2 C4 C5 37.3(5) . . . . ?
C15 C16 C17 C18 -1.6(8) . . . . ?
C16 C15 C20 C19 3.0(8) . . . . ?
C16 C17 C18 C19 3.3(10) . . . . ?
C16 C17 C18 C21 -167.1(7) . . . . ?
C17 C18 C19 C20 -1.9(10) . . . . ?
C18 C19 C20 C15 -1.2(9) . . . . ?
C20 C15 C16 C17 -1.5(7) . . . . ?
C21 C18 C19 C20 167.5(8) . . . . ?
C22 C5 C6 S3 -4.5(6) . . . . ?
C22 C5 C6 C1 174.8(4) . . . . ?
C22 C23 C24 O6 177.4(4) . . . . ?
C22 C23 C24 C25 -0.2(7) . . . . ?
C23 C22 C27 C26 -1.5(7) . . . . ?
C23 C24 C25 O7 178.5(4) . . . . ?
C23 C24 C25 C26 -1.1(7) . . . . ?
C24 C25 C26 C27 1.1(7) . . . . ?
C25 C26 C27 C22 0.2(7) . . . . ?
C27 C22 C23 C24 1.5(6) . . . . ?
C28 O6 C24 C23 3.0(7) . . . . ?
C28 O6 C24 C25 -179.2(4) . . . . ?
C29 O7 C25 C24 -165.1(4) . . . . ?
C29 O7 C25 C26 14.4(7) . . . . ?
C30 C31 C32 C33 0.4(11) . . . . ?
C31 C30 C35 S3 176.7(5) . . . . ?
C31 C30 C35 C34 -0.2(9) . . . . ?
C31 C32 C33 C34 -0.5(10) . . . . ?
C32 C33 C34 C35 0.2(8) . . . . ?
C33 C34 C35 S3 -176.7(4) . . . . ?
C33 C34 C35 C30 0.1(7) . . . . ?
C35 S3 C6 C1 -121.4(4) . . . . ?
C35 S3 C6 C5 57.8(5) . . . . ?
C35 C30 C31 C32 -0.1(11) . . . . ?

_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 1.148
_oxdiff_exptl_absorpt_empirical_full_min 0.880
####################################################################### 
# 
# 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_mc0224
_database_code_depnum_ccdc_archive 'CCDC 2049100'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2020-12-08 deposited with the CCDC.	2022-10-14 downloaded from the CCDC.
;
_audit_creation_date             2020-03-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C33 H28 O9 S3'
_chemical_formula_sum            'C33 H28 O9 S3'
_chemical_formula_weight         664.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C33 H25 S3 O8'
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      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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.3737(10)
_cell_length_b                   12.3601(4)
_cell_length_c                   16.9313(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.660(8)
_cell_angle_gamma                90.00
_cell_volume                     2923.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10286
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.7260
_cell_measurement_theta_min      2.1130
_exptl_absorpt_coefficient_mu    0.313
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.56a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25044
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.11
_diffrn_ambient_temperature      113(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    -43.00 -13.00   0.50   77.17    --   10.60 -38.00   0.00   60
  2  ω     59.00 100.00   0.50   77.17    --   10.60  82.00  30.00   82
  3  ω    -50.00 -24.00   0.50   77.17    --   10.60 -77.00  90.00   52
  4  ω     22.00  48.00   0.50   77.17    --   10.60 -38.00   0.00   52
  5  ω    -12.00  95.00   0.50   77.17    --   10.60  77.00 120.00  214
  6  ω    -13.00  98.00   0.50   77.17    --   10.60  77.00 -90.00  222
  7  ω    -17.00  12.00   0.50   77.17    --   10.60  82.00  30.00   58
  8  ω    -35.00  16.00   0.50   77.17    --  -10.90 -57.00 -30.00  102
  9  ω    -86.00   5.00   0.50   77.17    --  -10.90 -77.00 -30.00  182
 10  ω     48.00  79.00   0.50   77.17    --  -10.90  77.00   0.00   62
;
_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      0.0023583000
_diffrn_orient_matrix_UB_12      0.0476550000
_diffrn_orient_matrix_UB_13      -0.0223521000
_diffrn_orient_matrix_UB_21      0.0146213000
_diffrn_orient_matrix_UB_22      0.0298361000
_diffrn_orient_matrix_UB_23      0.0392447000
_diffrn_orient_matrix_UB_31      0.0485448000
_diffrn_orient_matrix_UB_32      -0.0113637000
_diffrn_orient_matrix_UB_33      0.0093892000
_diffrn_oxdiff_digest_frames     
;
015d83064d10e9f66a82565883b4db79fe000252f42
;
_diffrn_oxdiff_digest_hkl        
;
01bfe840b833c652ef07ffad031f44e3387bc6
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_number_gt                4396
_reflns_number_total             5734
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         5734
_refine_ls_number_restraints     198
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0518
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0464P)²+4.0514P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1252
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq,
Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq,
Uanis(C33) \\sim Ueq: with sigma of 0.008 and sigma for terminal atoms of 0.008
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C25(H25), C29(H29), C30(H30),
  C31(H31), C32(H32), C33(H33)
3.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C)
3.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
S1 S 0.39191(6) 0.18180(6) 0.13809(6) 0.0311(2) Uani 1 d . . . .
S2 S 0.35670(5) 0.51696(6) 0.20021(5) 0.02430(18) Uani 1 d . . . .
S3 S 0.70185(5) 0.58932(5) 0.17290(5) 0.02262(18) Uani 1 d . . . .
O1 O 0.62190(15) 0.40285(16) 0.03923(14) 0.0289(5) Uani 1 d . . . .
H1 H 0.6725 0.4395 0.0566 0.043 Uiso 1 calc . . GR .
O2 O 0.45956(17) 0.14067(17) 0.10739(15) 0.0373(6) Uani 1 d . . . .
O3 O 0.30797(17) 0.11966(18) 0.12377(16) 0.0442(6) Uani 1 d . . . .
O4 O 0.38461(15) 0.46625(16) 0.28355(14) 0.0314(5) Uani 1 d . . . .
O5 O 0.26513(14) 0.49008(17) 0.13201(15) 0.0347(5) Uani 1 d . . . .
O6 O 0.61783(16) 0.64038(17) 0.48516(14) 0.0354(5) Uani 1 d . . . .
O7 O 0.61447(17) 0.84407(16) 0.45361(14) 0.0378(6) Uani 1 d . . . .
O8 O 0.75394(14) 0.53102(16) 0.13180(14) 0.0299(5) Uani 1 d . . . .
O9 O 0.68521(14) 0.70207(15) 0.15243(13) 0.0266(5) Uani 1 d . . . .
C1 C 0.5700(2) 0.4327(2) 0.08302(18) 0.0223(6) Uani 1 d . . . U
C2 C 0.4885(2) 0.3708(2) 0.06611(19) 0.0249(6) Uani 1 d . . . U
H2 H 0.4750 0.3117 0.0269 0.030 Uiso 1 calc . . R .
C3 C 0.4269(2) 0.3922(2) 0.10411(18) 0.0233(6) Uani 1 d . . . U
C4 C 0.4445(2) 0.4831(2) 0.15913(18) 0.0206(6) Uani 1 d . . . U
C5 C 0.5289(2) 0.5436(2) 0.18202(18) 0.0203(6) Uani 1 d . . . U
C6 C 0.5923(2) 0.5174(2) 0.14327(18) 0.0205(6) Uani 1 d . . . U
C7 C 0.3480(2) 0.3100(2) 0.0869(2) 0.0289(7) Uani 1 d . . . U
H7A H 0.3134 0.2990 0.0234 0.035 Uiso 1 calc . . R .
H7B H 0.3018 0.3391 0.1083 0.035 Uiso 1 calc . . R .
C8 C 0.4537(2) 0.2096(2) 0.2497(2) 0.0269(7) Uani 1 d . . . U
C9 C 0.4066(3) 0.2020(3) 0.3031(2) 0.0358(8) Uani 1 d . . . U
H9 H 0.3410 0.1817 0.2803 0.043 Uiso 1 calc . . R .
C10 C 0.4562(3) 0.2246(3) 0.3904(2) 0.0440(9) Uani 1 d . . . U
H10 H 0.4244 0.2200 0.4279 0.053 Uiso 1 calc . . R .
C11 C 0.5513(3) 0.2536(3) 0.4240(2) 0.0421(9) Uani 1 d . . . U
H11 H 0.5849 0.2676 0.4844 0.051 Uiso 1 calc . . R .
C12 C 0.5983(3) 0.2624(3) 0.3697(2) 0.0409(8) Uani 1 d . . . U
H12 H 0.6633 0.2846 0.3925 0.049 Uiso 1 calc . . R .
C13 C 0.5498(2) 0.2386(2) 0.2820(2) 0.0328(7) Uani 1 d . . . U
H13 H 0.5817 0.2420 0.2445 0.039 Uiso 1 calc . . R .
C14 C 0.35227(19) 0.6581(2) 0.21263(19) 0.0229(6) Uani 1 d . . . U
C15 C 0.3241(2) 0.7244(2) 0.1401(2) 0.0297(7) Uani 1 d . . . U
H15 H 0.3126 0.6951 0.0848 0.036 Uiso 1 calc . . R .
C16 C 0.3131(2) 0.8335(3) 0.1497(2) 0.0334(8) Uani 1 d . . . U
H16 H 0.2967 0.8805 0.1012 0.040 Uiso 1 calc . . R .
C17 C 0.3259(2) 0.8749(3) 0.2301(2) 0.0348(8) Uani 1 d . . . U
H17 H 0.3172 0.9500 0.2362 0.042 Uiso 1 calc . . R .
C18 C 0.3510(2) 0.8072(2) 0.3011(2) 0.0306(7) Uani 1 d . . . U
H18 H 0.3580 0.8357 0.3555 0.037 Uiso 1 calc . . R .
C19 C 0.3662(2) 0.6982(2) 0.2933(2) 0.0280(7) Uani 1 d . . . U
H19 H 0.3858 0.6517 0.3424 0.034 Uiso 1 calc . . R .
C20 C 0.55550(19) 0.6276(2) 0.25104(19) 0.0211(6) Uani 1 d . . . U
C21 C 0.5540(2) 0.7374(2) 0.23406(19) 0.0223(6) Uani 1 d . . . U
H21 H 0.5389 0.7616 0.1766 0.027 Uiso 1 calc . . R .
C22 C 0.5746(2) 0.8124(2) 0.30066(19) 0.0235(6) Uani 1 d . . . U
H22 H 0.5738 0.8875 0.2885 0.028 Uiso 1 calc . . R .
C23 C 0.5961(2) 0.7781(2) 0.38409(19) 0.0238(6) Uani 1 d . . . U
C24 C 0.5994(2) 0.6662(2) 0.40205(18) 0.0221(6) Uani 1 d . . . U
C25 C 0.57930(19) 0.5926(2) 0.33607(18) 0.0206(6) Uani 1 d . . . U
H25 H 0.5816 0.5174 0.3482 0.025 Uiso 1 calc . . R .
C26 C 0.5844(2) 0.9549(2) 0.4372(2) 0.0342(8) Uani 1 d . . . U
H26A H 0.5166 0.9578 0.3968 0.051 Uiso 1 calc . . GR .
H26B H 0.6226 0.9924 0.4116 0.051 Uiso 1 calc . . GR .
H26C H 0.5934 0.9901 0.4920 0.051 Uiso 1 calc . . GR .
C27 C 0.6191(3) 0.5276(3) 0.5046(2) 0.0385(8) Uani 1 d . . . U
H27A H 0.5575 0.4951 0.4670 0.058 Uiso 1 calc . . GR .
H27B H 0.6301 0.5186 0.5656 0.058 Uiso 1 calc . . GR .
H27C H 0.6705 0.4919 0.4946 0.058 Uiso 1 calc . . GR .
C28 C 0.7660(2) 0.5723(2) 0.28571(19) 0.0222(6) Uani 1 d . . . U
C29 C 0.7899(2) 0.6610(2) 0.3405(2) 0.0239(6) Uani 1 d . . . U
H29 H 0.7704 0.7317 0.3180 0.029 Uiso 1 calc . . R .
C30 C 0.8425(2) 0.6452(2) 0.4284(2) 0.0268(7) Uani 1 d . . . U
H30 H 0.8591 0.7053 0.4668 0.032 Uiso 1 calc . . R .
C31 C 0.8710(2) 0.5426(2) 0.4609(2) 0.0305(7) Uani 1 d . . . U
H31 H 0.9072 0.5324 0.5215 0.037 Uiso 1 calc . . R .
C32 C 0.8472(2) 0.4538(2) 0.4053(2) 0.0345(8) Uani 1 d . . . U
H32 H 0.8669 0.3833 0.4280 0.041 Uiso 1 calc . . R .
C33 C 0.7951(2) 0.4685(2) 0.3178(2) 0.0307(7) Uani 1 d . . . U
H33 H 0.7790 0.4084 0.2794 0.037 Uiso 1 calc . . R .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.436(2) . ?
S1 O3 1.433(2) . ?
S1 C7 1.797(3) . ?
S1 C8 1.759(3) . ?
S2 O4 1.436(2) . ?
S2 O5 1.438(2) . ?
S2 C4 1.807(3) . ?
S2 C14 1.761(3) . ?
S3 O8 1.453(2) . ?
S3 O9 1.433(2) . ?
S3 C6 1.782(3) . ?
S3 C28 1.759(3) . ?
O1 C1 1.348(3) . ?
O6 C24 1.353(3) . ?
O6 C27 1.431(4) . ?
O7 C23 1.361(3) . ?
O7 C26 1.435(4) . ?
C1 C2 1.391(4) . ?
C1 C6 1.401(4) . ?
C2 C3 1.375(4) . ?
C3 C4 1.411(4) . ?
C3 C7 1.514(4) . ?
C4 C5 1.405(4) . ?
C5 C6 1.420(4) . ?
C5 C20 1.488(4) . ?
C8 C9 1.378(4) . ?
C8 C13 1.392(4) . ?
C9 C10 1.380(5) . ?
C10 C11 1.376(5) . ?
C11 C12 1.391(5) . ?
C12 C13 1.387(5) . ?
C14 C15 1.387(4) . ?
C14 C19 1.383(4) . ?
C15 C16 1.377(4) . ?
C16 C17 1.389(5) . ?
C17 C18 1.381(5) . ?
C18 C19 1.384(4) . ?
C20 C21 1.385(4) . ?
C20 C25 1.398(4) . ?
C21 C22 1.390(4) . ?
C22 C23 1.377(4) . ?
C23 C24 1.413(4) . ?
C24 C25 1.372(4) . ?
C28 C29 1.383(4) . ?
C28 C33 1.392(4) . ?
C29 C30 1.379(4) . ?
C30 C31 1.379(4) . ?
C31 C32 1.390(4) . ?
C32 C33 1.371(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 C7 108.70(14) . . ?
O2 S1 C8 108.08(14) . . ?
O3 S1 O2 119.09(14) . . ?
O3 S1 C7 105.10(15) . . ?
O3 S1 C8 109.33(14) . . ?
C8 S1 C7 105.76(14) . . ?
O4 S2 O5 118.61(13) . . ?
O4 S2 C4 108.18(13) . . ?
O4 S2 C14 108.99(13) . . ?
O5 S2 C4 106.00(13) . . ?
O5 S2 C14 104.53(13) . . ?
C14 S2 C4 110.35(13) . . ?
O8 S3 C6 105.26(12) . . ?
O8 S3 C28 106.82(13) . . ?
O9 S3 O8 116.42(12) . . ?
O9 S3 C6 111.39(13) . . ?
O9 S3 C28 109.98(13) . . ?
C28 S3 C6 106.38(13) . . ?
C24 O6 C27 116.5(2) . . ?
C23 O7 C26 118.0(2) . . ?
O1 C1 C2 115.2(2) . . ?
O1 C1 C6 125.7(3) . . ?
C2 C1 C6 119.1(2) . . ?
C3 C2 C1 122.3(3) . . ?
C2 C3 C4 118.8(3) . . ?
C2 C3 C7 115.7(3) . . ?
C4 C3 C7 125.4(3) . . ?
C3 C4 S2 118.0(2) . . ?
C5 C4 S2 121.5(2) . . ?
C5 C4 C3 120.5(2) . . ?
C4 C5 C6 118.9(2) . . ?
C4 C5 C20 120.5(2) . . ?
C6 C5 C20 120.4(2) . . ?
C1 C6 S3 119.5(2) . . ?
C1 C6 C5 120.0(2) . . ?
C5 C6 S3 120.4(2) . . ?
C3 C7 S1 112.9(2) . . ?
C9 C8 S1 119.7(3) . . ?
C9 C8 C13 121.5(3) . . ?
C13 C8 S1 118.7(2) . . ?
C8 C9 C10 118.8(3) . . ?
C11 C10 C9 120.8(3) . . ?
C10 C11 C12 120.2(3) . . ?
C13 C12 C11 119.7(3) . . ?
C12 C13 C8 118.9(3) . . ?
C15 C14 S2 119.5(2) . . ?
C19 C14 S2 118.4(2) . . ?
C19 C14 C15 121.7(3) . . ?
C16 C15 C14 118.9(3) . . ?
C15 C16 C17 120.1(3) . . ?
C18 C17 C16 120.2(3) . . ?
C17 C18 C19 120.3(3) . . ?
C14 C19 C18 118.7(3) . . ?
C21 C20 C5 123.1(3) . . ?
C21 C20 C25 119.4(3) . . ?
C25 C20 C5 117.4(2) . . ?
C20 C21 C22 120.4(3) . . ?
C23 C22 C21 120.2(3) . . ?
O7 C23 C22 125.3(3) . . ?
O7 C23 C24 115.1(3) . . ?
C22 C23 C24 119.6(3) . . ?
O6 C24 C23 115.3(2) . . ?
O6 C24 C25 124.7(3) . . ?
C25 C24 C23 119.9(3) . . ?
C24 C25 C20 120.4(3) . . ?
C29 C28 S3 120.3(2) . . ?
C29 C28 C33 121.1(3) . . ?
C33 C28 S3 118.5(2) . . ?
C30 C29 C28 118.9(3) . . ?
C31 C30 C29 120.4(3) . . ?
C30 C31 C32 120.4(3) . . ?
C33 C32 C31 119.8(3) . . ?
C32 C33 C28 119.4(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 1.490
_oxdiff_exptl_absorpt_empirical_full_min 0.755
####################################################################### 
# 
# 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_mc0207
_database_code_depnum_ccdc_archive 'CCDC 2049098'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2020-12-08 deposited with the CCDC.	2022-10-14 downloaded from the CCDC.
;
_audit_creation_date             2020-02-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C31 H24 O7 S3, C4 H8 O'
_chemical_formula_sum            'C35 H32 O8 S3'
_chemical_formula_weight         676.79
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C28 H20 S2 O5'
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'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   8.3583(3)
_cell_length_b                   10.9812(3)
_cell_length_c                   17.0446(5)
_cell_angle_alpha                93.598(2)
_cell_angle_beta                 95.572(2)
_cell_angle_gamma                90.367(3)
_cell_volume                     1553.84(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17773
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.7810
_cell_measurement_theta_min      1.8530
_exptl_absorpt_coefficient_mu    0.293
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.36a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34076
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.86
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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   17.31    --   10.60   0.00 -60.00  358
  2  ω    -17.00 100.00   0.50   17.31    --   10.60  82.00 120.00  234
  3  ω    -15.00 100.00   0.50   17.31    --   10.60  77.00  30.00  230
  4  ω    -79.00  36.00   0.50   17.31    --   10.60 -77.00-180.00  230
  5  ω    -17.00 100.00   0.50   17.31    --   10.60  82.00-150.00  234
  6  ω    -17.00 100.00   0.50   17.31    --   10.60  82.00   0.00  234
  7  ω    -17.00 100.00   0.50   17.31    --   10.60  82.00  60.00  234
  8  ω    -20.00 100.00   0.50   17.31    --   10.60  57.00 -30.00  240
  9  ω    -17.00 100.00   0.50   17.31    --   10.60  82.00-180.00  234
 10  ω    -17.00 100.00   0.50   17.31    --   10.60  82.00 -60.00  234
 11  ω     -3.00  23.00   0.50   17.31    --   10.60  82.00  90.00   52
 12  ω     62.00  95.00   0.50   17.31    --   10.60  82.00  90.00   66
;
_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      -0.0039647000
_diffrn_orient_matrix_UB_12      0.0615283000
_diffrn_orient_matrix_UB_13      -0.0103857000
_diffrn_orient_matrix_UB_21      0.0101138000
_diffrn_orient_matrix_UB_22      0.0200458000
_diffrn_orient_matrix_UB_23      0.0405711000
_diffrn_orient_matrix_UB_31      0.0845762000
_diffrn_orient_matrix_UB_32      0.0013085000
_diffrn_orient_matrix_UB_33      -0.0012121000
_diffrn_oxdiff_digest_frames     
;
014d74f33d386d624237653a4882dfc1f5000251ba1
;
_diffrn_oxdiff_digest_hkl        
;
01653f38509abee61c0f17b83e708da243681a
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_number_gt                5314
_reflns_number_total             6090
_reflns_odcompleteness_completeness 99.40
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.41.36a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.36a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.36a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         6090
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0474
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0367P)²+2.3850P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1113
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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 Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
S1 S 0.24679(7) 1.03844(5) 0.77151(4) 0.01866(14) Uani 1 d . . .
S2 S 0.52705(7) 0.75287(5) 0.87948(3) 0.01609(14) Uani 1 d . . .
S3 S 0.84096(7) 0.74629(5) 0.60716(3) 0.01871(14) Uani 1 d . . .
O1 O 0.5428(2) 0.84130(15) 0.54119(9) 0.0196(4) Uani 1 d . . .
H1 H 0.4546 0.8634 0.5223 0.029 Uiso 1 calc . . GR
O2 O 0.3979(2) 1.07918(16) 0.81227(12) 0.0298(4) Uani 1 d . . .
O3 O 0.2018(2) 1.08264(16) 0.69449(11) 0.0293(4) Uani 1 d . . .
O4 O 0.3757(2) 0.78965(15) 0.90679(10) 0.0213(4) Uani 1 d . . .
O5 O 0.6693(2) 0.80882(15) 0.92040(10) 0.0212(4) Uani 1 d . . .
O6 O 0.9651(2) 0.68431(17) 0.65273(10) 0.0256(4) Uani 1 d . . .
O7 O 0.8821(2) 0.86625(16) 0.58344(10) 0.0236(4) Uani 1 d . . .
O8 O 0.3119(2) 0.92043(19) 0.44132(12) 0.0372(5) Uani 1 d . . .
C1 C 0.5345(3) 0.8165(2) 0.61338(13) 0.0162(5) Uani 1 d . . .
C2 C 0.3974(3) 0.8412(2) 0.65307(14) 0.0173(5) Uani 1 d . . .
H2 H 0.3061 0.8690 0.6243 0.021 Uiso 1 calc . . R
C3 C 0.3912(3) 0.8266(2) 0.73216(14) 0.0154(5) Uani 1 d . . .
C4 C 0.5240(3) 0.7742(2) 0.77599(13) 0.0147(5) Uani 1 d . . .
C5 C 0.6591(3) 0.7362(2) 0.73746(13) 0.0155(5) Uani 1 d . . .
C6 C 0.6664(3) 0.7631(2) 0.65829(13) 0.0166(5) Uani 1 d . . .
C7 C 0.2405(3) 0.8748(2) 0.76430(14) 0.0171(5) Uani 1 d . . .
H7A H 0.2317 0.8448 0.8160 0.021 Uiso 1 calc . . R
H7B H 0.1471 0.8462 0.7296 0.021 Uiso 1 calc . . R
C8 C 0.0923(3) 1.0735(2) 0.83252(14) 0.0184(5) Uani 1 d . . .
C9 C -0.0664(3) 1.0483(2) 0.80268(15) 0.0206(5) Uani 1 d . . .
H9 H -0.0905 1.0178 0.7507 0.025 Uiso 1 calc . . R
C10 C -0.1877(3) 1.0693(2) 0.85151(16) 0.0247(6) Uani 1 d . . .
H10 H -0.2943 1.0529 0.8326 0.030 Uiso 1 calc . . R
C11 C -0.1495(3) 1.1148(2) 0.92877(16) 0.0283(6) Uani 1 d . . .
H11 H -0.2307 1.1284 0.9618 0.034 Uiso 1 calc . . R
C12 C 0.0085(3) 1.1403(3) 0.95719(16) 0.0311(6) Uani 1 d . . .
H12 H 0.0325 1.1722 1.0089 0.037 Uiso 1 calc . . R
C13 C 0.1314(3) 1.1187(2) 0.90936(16) 0.0262(6) Uani 1 d . . .
H13 H 0.2380 1.1343 0.9286 0.031 Uiso 1 calc . . R
C14 C 0.5381(3) 0.5926(2) 0.88677(13) 0.0171(5) Uani 1 d . . .
C15 C 0.4239(3) 0.5184(2) 0.84234(14) 0.0196(5) Uani 1 d . . .
H15 H 0.3448 0.5520 0.8083 0.024 Uiso 1 calc . . R
C16 C 0.4293(3) 0.3934(2) 0.84945(15) 0.0235(5) Uani 1 d . . .
H16 H 0.3545 0.3423 0.8195 0.028 Uiso 1 calc . . R
C17 C 0.5464(3) 0.3443(2) 0.90127(15) 0.0249(6) Uani 1 d . . .
H17 H 0.5496 0.2605 0.9061 0.030 Uiso 1 calc . . R
C18 C 0.6583(3) 0.4197(2) 0.94573(15) 0.0247(6) Uani 1 d . . .
H18 H 0.7361 0.3861 0.9805 0.030 Uiso 1 calc . . R
C19 C 0.6556(3) 0.5453(2) 0.93904(14) 0.0205(5) Uani 1 d . . .
H19 H 0.7308 0.5962 0.9689 0.025 Uiso 1 calc . . R
C20 C 0.7877(3) 0.6595(2) 0.77757(13) 0.0161(5) Uani 1 d . . .
C21 C 0.7782(3) 0.5332(2) 0.76152(14) 0.0192(5) Uani 1 d . . .
H21 H 0.6960 0.4994 0.7260 0.023 Uiso 1 calc . . R
C22 C 0.8910(3) 0.4581(2) 0.79838(15) 0.0230(5) Uani 1 d . . .
H22 H 0.8833 0.3740 0.7882 0.028 Uiso 1 calc . . R
C23 C 1.0143(3) 0.5080(2) 0.85009(15) 0.0239(6) Uani 1 d . . .
H23 H 1.0892 0.4575 0.8753 0.029 Uiso 1 calc . . R
C24 C 1.0270(3) 0.6335(2) 0.86458(15) 0.0223(5) Uani 1 d . . .
H24 H 1.1121 0.6671 0.8984 0.027 Uiso 1 calc . . R
C25 C 0.9138(3) 0.7089(2) 0.82909(14) 0.0191(5) Uani 1 d . . .
H25 H 0.9220 0.7929 0.8397 0.023 Uiso 1 calc . . R
C26 C 0.7821(3) 0.6514(2) 0.52121(14) 0.0224(5) Uani 1 d . . .
C27 C 0.7437(5) 0.5314(3) 0.53030(18) 0.0504(10) Uani 1 d . . .
H27 H 0.7453 0.5027 0.5805 0.061 Uiso 1 calc . . R
C28 C 0.7027(6) 0.4537(3) 0.4642(2) 0.0672(13) Uani 1 d . . .
H28 H 0.6741 0.3729 0.4699 0.081 Uiso 1 calc . . R
C29 C 0.7042(5) 0.4964(3) 0.39011(18) 0.0466(9) Uani 1 d . . .
H29 H 0.6796 0.4437 0.3456 0.056 Uiso 1 calc . . R
C30 C 0.7421(4) 0.6168(3) 0.38143(16) 0.0331(7) Uani 1 d . . .
H30 H 0.7427 0.6449 0.3311 0.040 Uiso 1 calc . . R
C31 C 0.7791(3) 0.6961(3) 0.44694(15) 0.0262(6) Uani 1 d . . .
H31 H 0.8016 0.7779 0.4413 0.031 Uiso 1 calc . . R
C32 C 0.3870(3) 0.8862(2) 0.36682(15) 0.0227(5) Uani 1 d . . .
H32A H 0.5033 0.8917 0.3754 0.027 Uiso 1 calc . . R
H32B H 0.3497 0.9384 0.3251 0.027 Uiso 1 calc . . R
C33 C 0.3310(3) 0.7556(2) 0.34682(16) 0.0258(6) Uani 1 d . . .
H33A H 0.3941 0.6997 0.3787 0.031 Uiso 1 calc . . R
H33B H 0.3378 0.7323 0.2914 0.031 Uiso 1 calc . . R
C34 C 0.1563(3) 0.7573(2) 0.36632(16) 0.0254(6) Uani 1 d . . .
H34A H 0.0855 0.7821 0.3218 0.030 Uiso 1 calc . . R
H34B H 0.1224 0.6773 0.3800 0.030 Uiso 1 calc . . R
C35 C 0.1552(3) 0.8503(3) 0.43681(17) 0.0291(6) Uani 1 d . . .
H35A H 0.0650 0.9048 0.4292 0.035 Uiso 1 calc . . R
H35B H 0.1469 0.8092 0.4850 0.035 Uiso 1 calc . . R


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.4359(19) . ?
S1 O3 1.4445(19) . ?
S1 C7 1.794(2) . ?
S1 C8 1.764(2) . ?
S2 O4 1.4410(18) . ?
S2 O5 1.4332(17) . ?
S2 C4 1.792(2) . ?
S2 C14 1.774(2) . ?
S3 O6 1.4361(18) . ?
S3 O7 1.4508(18) . ?
S3 C6 1.776(2) . ?
S3 C26 1.771(3) . ?
O1 H1 0.8200 . ?
O1 C1 1.285(3) . ?
O8 C32 1.498(3) . ?
O8 C35 1.508(3) . ?
C1 C2 1.406(3) . ?
C1 C6 1.430(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.374(3) . ?
C3 C4 1.422(3) . ?
C3 C7 1.507(3) . ?
C4 C5 1.413(3) . ?
C5 C6 1.406(3) . ?
C5 C20 1.508(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.393(3) . ?
C8 C13 1.379(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.385(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.386(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.382(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.385(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.386(3) . ?
C14 C19 1.387(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.387(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.388(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.381(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.391(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.397(3) . ?
C20 C25 1.389(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.387(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.377(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.387(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.381(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.376(4) . ?
C26 C31 1.384(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.384(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.376(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.377(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.381(4) . ?
C31 H31 0.9300 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.514(3) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.528(4) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.528(4) . ?
C35 H35A 0.9700 . ?
C35 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
O2 S1 O3 117.90(12) . . ?
O2 S1 C7 109.04(11) . . ?
O2 S1 C8 108.93(11) . . ?
O3 S1 C7 109.17(11) . . ?
O3 S1 C8 108.65(11) . . ?
C8 S1 C7 101.96(11) . . ?
O4 S2 C4 109.70(11) . . ?
O4 S2 C14 106.46(11) . . ?
O5 S2 O4 116.86(10) . . ?
O5 S2 C4 109.45(11) . . ?
O5 S2 C14 108.82(11) . . ?
C14 S2 C4 104.86(11) . . ?
O6 S3 O7 116.44(11) . . ?
O6 S3 C6 111.16(11) . . ?
O6 S3 C26 107.41(11) . . ?
O7 S3 C6 106.98(11) . . ?
O7 S3 C26 108.59(11) . . ?
C26 S3 C6 105.74(12) . . ?
C1 O1 H1 109.5 . . ?
C32 O8 C35 106.84(19) . . ?
O1 C1 C2 122.4(2) . . ?
O1 C1 C6 121.5(2) . . ?
C2 C1 C6 116.1(2) . . ?
C1 C2 H2 118.3 . . ?
C3 C2 C1 123.4(2) . . ?
C3 C2 H2 118.3 . . ?
C2 C3 C4 119.4(2) . . ?
C2 C3 C7 114.1(2) . . ?
C4 C3 C7 126.5(2) . . ?
C3 C4 S2 122.39(17) . . ?
C5 C4 S2 117.93(17) . . ?
C5 C4 C3 119.7(2) . . ?
C4 C5 C20 121.1(2) . . ?
C6 C5 C4 118.8(2) . . ?
C6 C5 C20 119.8(2) . . ?
C1 C6 S3 113.62(17) . . ?
C5 C6 S3 124.20(18) . . ?
C5 C6 C1 122.0(2) . . ?
S1 C7 H7A 109.7 . . ?
S1 C7 H7B 109.7 . . ?
C3 C7 S1 109.76(16) . . ?
C3 C7 H7A 109.7 . . ?
C3 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C9 C8 S1 118.65(19) . . ?
C13 C8 S1 119.59(19) . . ?
C13 C8 C9 121.7(2) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.1(2) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.6(2) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.5(2) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.6(3) . . ?
C13 C12 H12 119.7 . . ?
C8 C13 C12 118.5(2) . . ?
C8 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C15 C14 S2 118.75(18) . . ?
C15 C14 C19 121.7(2) . . ?
C19 C14 S2 119.46(19) . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 119.0(2) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.1(2) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(2) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.6(2) . . ?
C19 C18 H18 119.7 . . ?
C14 C19 C18 118.4(2) . . ?
C14 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
C21 C20 C5 117.9(2) . . ?
C25 C20 C5 123.0(2) . . ?
C25 C20 C21 119.2(2) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.3(2) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(2) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(2) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(2) . . ?
C25 C24 H24 119.8 . . ?
C20 C25 H25 119.9 . . ?
C24 C25 C20 120.2(2) . . ?
C24 C25 H25 119.9 . . ?
C27 C26 S3 118.1(2) . . ?
C27 C26 C31 121.0(2) . . ?
C31 C26 S3 120.8(2) . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.6(3) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.7(3) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.4(3) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.5(3) . . ?
C31 C30 H30 119.8 . . ?
C26 C31 H31 120.6 . . ?
C30 C31 C26 118.7(3) . . ?
C30 C31 H31 120.6 . . ?
O8 C32 H32A 111.1 . . ?
O8 C32 H32B 111.1 . . ?
O8 C32 C33 103.3(2) . . ?
H32A C32 H32B 109.1 . . ?
C33 C32 H32A 111.1 . . ?
C33 C32 H32B 111.1 . . ?
C32 C33 H33A 111.1 . . ?
C32 C33 H33B 111.1 . . ?
C32 C33 C34 103.2(2) . . ?
H33A C33 H33B 109.1 . . ?
C34 C33 H33A 111.1 . . ?
C34 C33 H33B 111.1 . . ?
C33 C34 H34A 110.8 . . ?
C33 C34 H34B 110.8 . . ?
H34A C34 H34B 108.9 . . ?
C35 C34 C33 104.6(2) . . ?
C35 C34 H34A 110.8 . . ?
C35 C34 H34B 110.8 . . ?
O8 C35 C34 106.2(2) . . ?
O8 C35 H35A 110.5 . . ?
O8 C35 H35B 110.5 . . ?
C34 C35 H35A 110.5 . . ?
C34 C35 H35B 110.5 . . ?
H35A C35 H35B 108.7 . . ?

_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 1.996
_oxdiff_exptl_absorpt_empirical_full_min 0.471
