# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_k10908-myc-c
_database_code_depnum_ccdc_archive 'CCDC 2221240'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2022-11-22 deposited with the CCDC.	2023-02-23 downloaded from the CCDC.
;
_audit_creation_date             2020-08-20
_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         'C27 H26 O8 S'
_chemical_formula_sum            'C27 H26 O8 S'
_chemical_formula_weight         510.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C27 H24 S 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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3890(4)
_cell_length_b                   11.3607(4)
_cell_length_c                   12.5465(5)
_cell_angle_alpha                95.015(3)
_cell_angle_beta                 110.780(4)
_cell_angle_gamma                99.316(3)
_cell_volume                     1219.41(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12480
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.7840
_cell_measurement_theta_min      2.3260
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.964
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57975
_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    1.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27691
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.045
_diffrn_reflns_theta_min         2.336
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00 100.00   0.50   48.47    --   10.60  82.00  90.00  234
  2  ω    -17.00 100.00   0.50   48.47    --   10.60  82.00 -60.00  234
  3  ω    -17.00 100.00   0.50   48.47    --   10.60  82.00  60.00  234
  4  ω    -15.00 100.00   0.50   48.47    --   10.60  77.00-180.00  230
  5  ω    -15.00 100.00   0.50   48.47    --   10.60  77.00   0.00  230
  6  ω    -17.00 100.00   0.50   48.47    --   10.60  82.00 -90.00  234
  7  ω      2.00  97.00   0.50   48.47    --   10.60  38.00 -30.00  190
  8  ω    -17.00  94.00   0.50   48.47    --   10.60  82.00 150.00  222
  9  ω    -11.00  36.00   0.50   48.47    --   10.60  82.00  30.00   94
 10  ω    -17.00  96.00   0.50   48.47    --   10.60  82.00-120.00  226
 11  ω    -75.00  48.00   0.50   48.47    --   10.60 -38.00  30.00  246
 12  ω    -27.00  19.00   0.50   48.47    --  -10.90  82.00 120.00   92
 13  ω      3.00  50.00   0.50   48.47    --  -10.90   0.00  90.00   94
 14  ω    -75.00 -49.00   0.50   48.47    --  -10.90   0.00  90.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0057165000
_diffrn_orient_matrix_UB_12      0.0505138000
_diffrn_orient_matrix_UB_13      0.0398590000
_diffrn_orient_matrix_UB_21      -0.0246178000
_diffrn_orient_matrix_UB_22      0.0334944000
_diffrn_orient_matrix_UB_23      -0.0459679000
_diffrn_orient_matrix_UB_31      -0.0786313000
_diffrn_orient_matrix_UB_32      -0.0207509000
_diffrn_orient_matrix_UB_33      -0.0068467000
_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                4084
_reflns_number_total             5083
_reflns_odcompleteness_completeness 99.42
_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         0.582
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         5083
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      1.028
_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)+(0.0632P)²+0.8447P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1269
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C11(H11), C14(H14), C22(H22), C23(H23), C25(H25), C26(H26)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.79901(6) 0.07470(4) 0.18818(4) 0.02420(14) Uani 1 1 d . . . . .
O1 O 1.12985(15) 0.55892(12) 0.37866(12) 0.0238(3) Uani 1 1 d . . . . .
O2 O 0.92626(16) 0.65075(13) 0.23068(12) 0.0280(3) Uani 1 1 d . . . . .
O3 O 0.42419(17) 0.32690(15) 0.10133(12) 0.0346(4) Uani 1 1 d . . . . .
O4 O 0.27578(18) 0.28108(19) 0.23941(15) 0.0480(5) Uani 1 1 d . . . . .
O5 O 0.34224(16) 0.14088(13) 0.61656(12) 0.0281(3) Uani 1 1 d . . . . .
O6 O 0.61849(16) 0.09671(13) 0.69731(12) 0.0264(3) Uani 1 1 d . . . . .
O7 O 0.73786(19) -0.04541(13) 0.12327(14) 0.0342(4) Uani 1 1 d . . . . .
O8 O 0.95584(17) 0.10205(14) 0.27280(13) 0.0306(4) Uani 1 1 d . . . . .
C1 C 0.7373(2) 0.20363(17) 0.36232(16) 0.0210(4) Uani 1 1 d . . . . .
H1 H 0.836660 0.186103 0.415785 0.025 Uiso 1 1 calc R U . . .
C2 C 0.7792(2) 0.32627(17) 0.32987(16) 0.0196(4) Uani 1 1 d . . . . .
C3 C 0.9354(2) 0.38557(17) 0.37213(16) 0.0198(4) Uani 1 1 d . . . . .
H3 H 1.011726 0.350447 0.423931 0.024 Uiso 1 1 calc R U . . .
C4 C 0.9813(2) 0.49473(17) 0.33991(16) 0.0201(4) Uani 1 1 d . . . . .
C5 C 0.8696(2) 0.54568(17) 0.26013(16) 0.0214(4) Uani 1 1 d . . . . .
C6 C 0.7156(2) 0.48662(18) 0.21676(17) 0.0229(4) Uani 1 1 d . . . . .
H6 H 0.640055 0.519531 0.161789 0.028 Uiso 1 1 calc R U . . .
C7 C 0.6689(2) 0.37801(17) 0.25299(16) 0.0205(4) Uani 1 1 d . . . . .
C8 C 0.5014(2) 0.32208(18) 0.20092(17) 0.0221(4) Uani 1 1 d . . . . .
C9 C 0.4106(2) 0.27012(19) 0.27442(17) 0.0254(4) Uani 1 1 d . . . . .
C10 C 0.4786(2) 0.22349(17) 0.38374(16) 0.0211(4) Uani 1 1 d . . . . .
C11 C 0.3807(2) 0.20398(18) 0.44656(17) 0.0229(4) Uani 1 1 d . . . . .
H11 H 0.278882 0.219996 0.416267 0.027 Uiso 1 1 calc R U . . .
C12 C 0.4293(2) 0.16247(17) 0.55027(17) 0.0219(4) Uani 1 1 d . . . . .
C13 C 0.5805(2) 0.13767(17) 0.59503(16) 0.0216(4) Uani 1 1 d . . . . .
C14 C 0.6756(2) 0.15550(17) 0.53313(16) 0.0217(4) Uani 1 1 d . . . . .
H14 H 0.777030 0.138767 0.563446 0.026 Uiso 1 1 calc R U . . .
C15 C 0.6273(2) 0.19735(17) 0.42732(16) 0.0204(4) Uani 1 1 d . . . . .
C16 C 1.2509(2) 0.49978(19) 0.43904(18) 0.0268(4) Uani 1 1 d . . . . .
H16A H 1.241085 0.423263 0.391818 0.040 Uiso 1 1 calc R U . . .
H16B H 1.242232 0.483843 0.512248 0.040 Uiso 1 1 calc R U . . .
H16C H 1.352389 0.551672 0.454454 0.040 Uiso 1 1 calc R U . . .
C17 C 0.8205(3) 0.6886(2) 0.1318(2) 0.0377(6) Uani 1 1 d . . . . .
H17A H 0.734499 0.711256 0.150129 0.057 Uiso 1 1 calc R U . . .
H17B H 0.779143 0.622048 0.066729 0.057 Uiso 1 1 calc R U . . .
H17C H 0.875803 0.758150 0.111116 0.057 Uiso 1 1 calc R U . . .
C18 C 0.1897(3) 0.1658(2) 0.5755(2) 0.0378(6) Uani 1 1 d . . . . .
H18A H 0.130565 0.121087 0.497548 0.057 Uiso 1 1 calc R U . . .
H18B H 0.196924 0.252604 0.573764 0.057 Uiso 1 1 calc R U . . .
H18C H 0.136759 0.140937 0.627106 0.057 Uiso 1 1 calc R U . . .
C19 C 0.7754(2) 0.0822(2) 0.75237(18) 0.0305(5) Uani 1 1 d . . . . .
H19A H 0.794812 0.016834 0.706431 0.046 Uiso 1 1 calc R U . . .
H19B H 0.791169 0.062269 0.829643 0.046 Uiso 1 1 calc R U . . .
H19C H 0.847574 0.157549 0.758723 0.046 Uiso 1 1 calc R U . . .
C20 C 0.6703(2) 0.09985(18) 0.25967(17) 0.0232(4) Uani 1 1 d . . . . .
H20A H 0.574711 0.116923 0.202690 0.028 Uiso 1 1 calc R U . . .
H20B H 0.639871 0.024558 0.287554 0.028 Uiso 1 1 calc R U . . .
C21 C 0.7790(2) 0.17753(18) 0.08877(17) 0.0222(4) Uani 1 1 d . . . . .
C22 C 0.9074(2) 0.26106(19) 0.09383(18) 0.0266(4) Uani 1 1 d . . . . .
H22 H 1.006449 0.267120 0.153169 0.032 Uiso 1 1 calc R U . . .
C23 C 0.8875(3) 0.3357(2) 0.00987(19) 0.0301(5) Uani 1 1 d . . . . .
H23 H 0.974731 0.392561 0.011515 0.036 Uiso 1 1 calc R U . . .
C24 C 0.7429(3) 0.32894(19) -0.07644(17) 0.0279(5) Uani 1 1 d . . . . .
C25 C 0.6167(3) 0.2447(2) -0.07855(18) 0.0287(5) Uani 1 1 d . . . . .
H25 H 0.517216 0.239508 -0.137002 0.034 Uiso 1 1 calc R U . . .
C26 C 0.6334(2) 0.16850(19) 0.00283(17) 0.0265(4) Uani 1 1 d . . . . .
H26 H 0.546532 0.110587 0.000181 0.032 Uiso 1 1 calc R U . . .
C27 C 0.7234(3) 0.4101(2) -0.1677(2) 0.0395(6) Uani 1 1 d . . . . .
H27A H 0.620591 0.382050 -0.229511 0.059 Uiso 1 1 calc R U . . .
H27B H 0.804332 0.407780 -0.199676 0.059 Uiso 1 1 calc R U . . .
H27C H 0.732533 0.493081 -0.133088 0.059 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O7 1.4405(16) . ?
S1 O8 1.4411(15) . ?
S1 C20 1.784(2) . ?
S1 C21 1.765(2) . ?
O1 C4 1.357(2) . ?
O1 C16 1.429(2) . ?
O2 C5 1.362(2) . ?
O2 C17 1.438(2) . ?
O3 C8 1.213(2) . ?
O4 C9 1.215(2) . ?
O5 C12 1.368(2) . ?
O5 C18 1.425(2) . ?
O6 C13 1.350(2) . ?
O6 C19 1.432(2) . ?
C1 H1 1.0000 . ?
C1 C2 1.516(3) . ?
C1 C15 1.523(3) . ?
C1 C20 1.538(3) . ?
C2 C3 1.397(3) . ?
C2 C7 1.391(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(3) . ?
C4 C5 1.411(3) . ?
C5 C6 1.378(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.409(3) . ?
C7 C8 1.477(3) . ?
C8 C9 1.554(3) . ?
C9 C10 1.478(3) . ?
C10 C11 1.411(3) . ?
C10 C15 1.399(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.371(3) . ?
C12 C13 1.415(3) . ?
C13 C14 1.379(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.395(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.387(3) . ?
C21 C26 1.390(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.390(3) . ?
C24 C25 1.388(3) . ?
C24 C27 1.512(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.379(3) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
O7 S1 O8 118.46(9) . . ?
O7 S1 C20 105.95(9) . . ?
O7 S1 C21 107.81(9) . . ?
O8 S1 C20 108.35(9) . . ?
O8 S1 C21 109.73(9) . . ?
C21 S1 C20 105.79(9) . . ?
C4 O1 C16 117.34(15) . . ?
C5 O2 C17 115.56(16) . . ?
C12 O5 C18 117.32(15) . . ?
C13 O6 C19 117.67(16) . . ?
C2 C1 H1 106.4 . . ?
C2 C1 C15 114.71(16) . . ?
C2 C1 C20 113.92(16) . . ?
C15 C1 H1 106.4 . . ?
C15 C1 C20 108.32(15) . . ?
C20 C1 H1 106.4 . . ?
C3 C2 C1 118.89(16) . . ?
C7 C2 C1 122.22(17) . . ?
C7 C2 C3 118.73(17) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.29(17) . . ?
C4 C3 H3 119.4 . . ?
O1 C4 C3 124.87(17) . . ?
O1 C4 C5 115.34(16) . . ?
C3 C4 C5 119.79(18) . . ?
O2 C5 C4 115.59(17) . . ?
O2 C5 C6 125.26(17) . . ?
C6 C5 C4 119.15(17) . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.79(18) . . ?
C7 C6 H6 119.6 . . ?
C2 C7 C6 120.19(18) . . ?
C2 C7 C8 123.38(17) . . ?
C6 C7 C8 116.37(17) . . ?
O3 C8 C7 121.25(18) . . ?
O3 C8 C9 116.40(18) . . ?
C7 C8 C9 121.83(16) . . ?
O4 C9 C8 113.23(17) . . ?
O4 C9 C10 120.72(19) . . ?
C10 C9 C8 125.72(17) . . ?
C11 C10 C9 115.20(17) . . ?
C15 C10 C9 125.69(18) . . ?
C15 C10 C11 119.12(17) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.54(18) . . ?
C12 C11 H11 119.2 . . ?
O5 C12 C11 125.39(18) . . ?
O5 C12 C13 115.33(16) . . ?
C11 C12 C13 119.28(18) . . ?
O6 C13 C12 115.38(17) . . ?
O6 C13 C14 125.39(18) . . ?
C14 C13 C12 119.23(17) . . ?
C13 C14 H14 119.0 . . ?
C13 C14 C15 122.00(18) . . ?
C15 C14 H14 119.0 . . ?
C10 C15 C1 123.85(17) . . ?
C14 C15 C1 117.19(16) . . ?
C14 C15 C10 118.82(18) . . ?
O1 C16 H16A 109.5 . . ?
O1 C16 H16B 109.5 . . ?
O1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C17 H17A 109.5 . . ?
O2 C17 H17B 109.5 . . ?
O2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O5 C18 H18A 109.5 . . ?
O5 C18 H18B 109.5 . . ?
O5 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O6 C19 H19A 109.5 . . ?
O6 C19 H19B 109.5 . . ?
O6 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
S1 C20 H20A 108.5 . . ?
S1 C20 H20B 108.5 . . ?
C1 C20 S1 115.08(14) . . ?
C1 C20 H20A 108.5 . . ?
C1 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
C22 C21 S1 120.41(16) . . ?
C22 C21 C26 121.33(19) . . ?
C26 C21 S1 118.20(15) . . ?
C21 C22 H22 120.9 . . ?
C21 C22 C23 118.29(19) . . ?
C23 C22 H22 120.9 . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.4(2) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 C27 120.8(2) . . ?
C25 C24 C23 118.74(19) . . ?
C25 C24 C27 120.4(2) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.1(2) . . ?
C26 C25 H25 119.5 . . ?
C21 C26 H26 120.4 . . ?
C25 C26 C21 119.11(19) . . ?
C25 C26 H26 120.4 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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 C21 C22 C23 176.53(16) . . . . ?
S1 C21 C26 C25 -177.37(16) . . . . ?
O1 C4 C5 O2 1.5(3) . . . . ?
O1 C4 C5 C6 -179.71(17) . . . . ?
O2 C5 C6 C7 179.96(18) . . . . ?
O3 C8 C9 O4 -25.1(3) . . . . ?
O3 C8 C9 C10 161.5(2) . . . . ?
O4 C9 C10 C11 -5.3(3) . . . . ?
O4 C9 C10 C15 174.2(2) . . . . ?
O5 C12 C13 O6 -0.3(3) . . . . ?
O5 C12 C13 C14 179.23(17) . . . . ?
O6 C13 C14 C15 179.51(18) . . . . ?
O7 S1 C20 C1 161.63(14) . . . . ?
O7 S1 C21 C22 -124.92(17) . . . . ?
O7 S1 C21 C26 52.18(18) . . . . ?
O8 S1 C20 C1 33.53(16) . . . . ?
O8 S1 C21 C22 5.4(2) . . . . ?
O8 S1 C21 C26 -177.51(15) . . . . ?
C1 C2 C3 C4 176.30(17) . . . . ?
C1 C2 C7 C6 -173.83(18) . . . . ?
C1 C2 C7 C8 3.2(3) . . . . ?
C2 C1 C15 C10 58.8(3) . . . . ?
C2 C1 C15 C14 -125.45(19) . . . . ?
C2 C1 C20 S1 61.99(19) . . . . ?
C2 C3 C4 O1 178.72(17) . . . . ?
C2 C3 C4 C5 -2.1(3) . . . . ?
C2 C7 C8 O3 -141.7(2) . . . . ?
C2 C7 C8 C9 46.8(3) . . . . ?
C3 C2 C7 C6 1.5(3) . . . . ?
C3 C2 C7 C8 178.59(17) . . . . ?
C3 C4 C5 O2 -177.79(17) . . . . ?
C3 C4 C5 C6 1.0(3) . . . . ?
C4 C5 C6 C7 1.3(3) . . . . ?
C5 C6 C7 C2 -2.6(3) . . . . ?
C5 C6 C7 C8 -179.86(18) . . . . ?
C6 C7 C8 O3 35.4(3) . . . . ?
C6 C7 C8 C9 -136.04(19) . . . . ?
C7 C2 C3 C4 0.8(3) . . . . ?
C7 C8 C9 O4 146.8(2) . . . . ?
C7 C8 C9 C10 -26.7(3) . . . . ?
C8 C9 C10 C11 167.66(19) . . . . ?
C8 C9 C10 C15 -12.9(3) . . . . ?
C9 C10 C11 C12 -179.11(19) . . . . ?
C9 C10 C15 C1 -5.3(3) . . . . ?
C9 C10 C15 C14 179.01(19) . . . . ?
C10 C11 C12 O5 -179.85(18) . . . . ?
C10 C11 C12 C13 -0.5(3) . . . . ?
C11 C10 C15 C1 174.15(18) . . . . ?
C11 C10 C15 C14 -1.5(3) . . . . ?
C11 C12 C13 O6 -179.75(18) . . . . ?
C11 C12 C13 C14 -0.2(3) . . . . ?
C12 C13 C14 C15 0.0(3) . . . . ?
C13 C14 C15 C1 -175.09(18) . . . . ?
C13 C14 C15 C10 0.9(3) . . . . ?
C15 C1 C2 C3 119.98(19) . . . . ?
C15 C1 C2 C7 -64.7(2) . . . . ?
C15 C1 C20 S1 -169.08(12) . . . . ?
C15 C10 C11 C12 1.4(3) . . . . ?
C16 O1 C4 C3 12.5(3) . . . . ?
C16 O1 C4 C5 -166.72(17) . . . . ?
C17 O2 C5 C4 166.73(18) . . . . ?
C17 O2 C5 C6 -12.0(3) . . . . ?
C18 O5 C12 C11 -1.3(3) . . . . ?
C18 O5 C12 C13 179.32(19) . . . . ?
C19 O6 C13 C12 -173.62(17) . . . . ?
C19 O6 C13 C14 6.8(3) . . . . ?
C20 S1 C21 C22 122.08(17) . . . . ?
C20 S1 C21 C26 -60.82(18) . . . . ?
C20 C1 C2 C3 -114.40(19) . . . . ?
C20 C1 C2 C7 61.0(2) . . . . ?
C20 C1 C15 C10 -69.7(2) . . . . ?
C20 C1 C15 C14 106.06(19) . . . . ?
C21 S1 C20 C1 -84.08(15) . . . . ?
C21 C22 C23 C24 0.9(3) . . . . ?
C22 C21 C26 C25 -0.3(3) . . . . ?
C22 C23 C24 C25 -0.6(3) . . . . ?
C22 C23 C24 C27 -179.5(2) . . . . ?
C23 C24 C25 C26 -0.2(3) . . . . ?
C24 C25 C26 C21 0.7(3) . . . . ?
C26 C21 C22 C23 -0.5(3) . . . . ?
C27 C24 C25 C26 178.7(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 1.400
_oxdiff_exptl_absorpt_empirical_full_min 0.693
####################################################################### 
# 
# 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-b
_database_code_depnum_ccdc_archive 'CCDC 2221241'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2022-11-22 deposited with the CCDC.	2023-02-23 downloaded from the CCDC.
;
_audit_creation_date             2020-11-16
_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         'C27 H26 O9 S'
_chemical_formula_sum            'C27 H26 O9 S'
_chemical_formula_weight         526.54
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.0321(3)
_cell_length_b                   11.3249(4)
_cell_length_c                   13.4010(3)
_cell_angle_alpha                104.302(2)
_cell_angle_beta                 90.430(2)
_cell_angle_gamma                112.768(3)
_cell_volume                     1216.59(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8323
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.9160
_cell_measurement_theta_min      2.0170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20844
_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    1.437
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13326
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        24.498
_diffrn_reflns_theta_max         24.498
_diffrn_reflns_theta_min         2.026
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  51.00   0.50   42.70    --   10.60  45.00  45.00  150
  2  ω    -41.00 -16.00   0.50   42.70    --   10.60 -45.00-104.00   50
  3  ω     -8.00  17.00   0.50   42.70    --  -10.90  45.00  45.00   50
  4  ω    -39.00 -14.00   0.50   42.70    --  -10.90 -45.00-104.00   50
  5  ω      5.00  43.00   0.50   42.70    --   10.60  77.00-180.00   76
  6  ω    -19.00  34.00   0.50   42.70    --   10.60  57.00 120.00  106
  7  ω     38.00 100.00   0.50   42.70    --   10.60  57.00 120.00  124
  8  ω     -5.00  96.00   0.50   42.70    --   10.60  82.00-120.00  202
  9  ω    -15.00 100.00   0.50   42.70    --   10.60  77.00   0.00  230
 10  ω    -32.00  -6.00   0.50   42.70    --   10.60 -82.00-180.00   52
 11  ω     -1.00  25.00   0.50   42.70    --   10.60 -82.00-180.00   52
 12  ω     12.00  38.00   0.50   42.70    --   10.60  77.00 -30.00   52
 13  ω   -100.00  20.00   0.50   42.70    --  -10.90 -57.00 150.00  240
;
_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      0.0511638000
_diffrn_orient_matrix_UB_12      -0.0338140000
_diffrn_orient_matrix_UB_13      0.0021076000
_diffrn_orient_matrix_UB_21      0.0352767000
_diffrn_orient_matrix_UB_22      0.0193516000
_diffrn_orient_matrix_UB_23      -0.0436107000
_diffrn_orient_matrix_UB_31      0.0590695000
_diffrn_orient_matrix_UB_32      0.0588386000
_diffrn_orient_matrix_UB_33      0.0334271000
_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                3388
_reflns_number_total             3863
_reflns_odcompleteness_completeness 92.55
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         3863
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0442
_refine_ls_restrained_S_all      1.123
_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)+(0.0673P)²+0.6603P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1256
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2-C1
 1.1 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C9(H9)
3.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C11(H11), C14(H14), C20(H20), C21(H21), C23(H23), C24(H24)
3.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C)
;
_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 0.67239(7) 0.04202(5) 0.14892(4) 0.02528(18) Uani 1 1 d . . . . .
O1 O 0.47742(19) 0.41509(17) 0.08789(13) 0.0375(4) Uani 1 1 d . . . . .
O2 O 0.3651(2) 0.3373(2) 0.24956(14) 0.0456(5) Uani 1 1 d . . . . .
O3 O 0.5681(2) 0.32486(18) 0.59622(12) 0.0392(4) Uani 1 1 d . . . . .
O4 O 0.8514(2) 0.32185(16) 0.57767(12) 0.0358(4) Uani 1 1 d . . . . .
O5 O 0.61669(19) -0.05872(15) 0.05110(11) 0.0304(4) Uani 1 1 d . . . . .
O6 O 0.80868(19) 0.05014(15) 0.21074(12) 0.0322(4) Uani 1 1 d . . . . .
O7 O 0.12975(19) -0.02418(17) 0.40036(12) 0.0356(4) Uani 1 1 d . . . . .
O8 O 1.22750(17) 0.69458(15) 0.10202(12) 0.0288(4) Uani 1 1 d . . . . .
O9 O 1.01041(18) 0.76499(14) 0.04164(12) 0.0284(4) Uani 1 1 d . . . . .
C1 C 0.5768(3) 0.4185(2) 0.15124(17) 0.0260(5) Uani 1 1 d D . . . .
C2 C 0.5071(3) 0.3599(2) 0.24286(17) 0.0289(5) Uani 1 1 d D . . . .
C3 C 0.6065(3) 0.3455(2) 0.32455(16) 0.0263(5) Uani 1 1 d . . . . .
C4 C 0.5421(3) 0.3425(2) 0.41972(17) 0.0295(5) Uani 1 1 d . . . . .
H4 H 0.442386 0.347720 0.427140 0.035 Uiso 1 1 calc R U . . .
C5 C 0.6237(3) 0.3318(2) 0.50208(17) 0.0307(5) Uani 1 1 d . . . . .
C6 C 0.7757(3) 0.3262(2) 0.49161(17) 0.0291(5) Uani 1 1 d . . . . .
C7 C 0.8362(3) 0.3237(2) 0.39678(17) 0.0271(5) Uani 1 1 d . . . . .
H7 H 0.934843 0.316392 0.389163 0.033 Uiso 1 1 calc R U . . .
C8 C 0.7524(3) 0.3320(2) 0.31195(16) 0.0251(5) Uani 1 1 d . . . . .
C9 C 0.8251(3) 0.3214(2) 0.20991(16) 0.0249(5) Uani 1 1 d . . . . .
H9 H 0.926380 0.311925 0.222721 0.030 Uiso 1 1 calc R U . . .
C10 C 0.8691(3) 0.4461(2) 0.17308(15) 0.0240(5) Uani 1 1 d . . . . .
C11 C 1.0295(3) 0.5155(2) 0.16018(16) 0.0249(5) Uani 1 1 d . . . . .
H11 H 1.108062 0.489107 0.180159 0.030 Uiso 1 1 calc R U . . .
C12 C 1.0750(3) 0.6231(2) 0.11823(16) 0.0242(5) Uani 1 1 d . . . . .
C13 C 0.9554(3) 0.6625(2) 0.08643(16) 0.0241(5) Uani 1 1 d . . . . .
C14 C 0.7969(3) 0.5950(2) 0.10021(16) 0.0247(5) Uani 1 1 d . . . . .
H14 H 0.718004 0.620667 0.079635 0.030 Uiso 1 1 calc R U . . .
C15 C 0.7520(3) 0.4876(2) 0.14496(16) 0.0249(5) Uani 1 1 d . . . . .
C16 C 0.4041(3) 0.3073(3) 0.6031(2) 0.0413(6) Uani 1 1 d . . . . .
H16A H 0.335548 0.230600 0.549596 0.062 Uiso 1 1 calc R U . . .
H16B H 0.391159 0.384657 0.594687 0.062 Uiso 1 1 calc R U . . .
H16C H 0.375041 0.294847 0.669662 0.062 Uiso 1 1 calc R U . . .
C17 C 1.0071(3) 0.3176(2) 0.57082(18) 0.0341(6) Uani 1 1 d . . . . .
H17A H 0.997933 0.238047 0.519990 0.051 Uiso 1 1 calc R U . . .
H17B H 1.049062 0.318143 0.637017 0.051 Uiso 1 1 calc R U . . .
H17C H 1.078882 0.393923 0.550856 0.051 Uiso 1 1 calc R U . . .
C18 C 0.7200(3) 0.1985(2) 0.12102(16) 0.0245(5) Uani 1 1 d . . . . .
H18A H 0.776316 0.199223 0.059698 0.029 Uiso 1 1 calc R U . . .
H18B H 0.619787 0.206306 0.104985 0.029 Uiso 1 1 calc R U . . .
C19 C 0.5088(3) 0.0197(2) 0.22309(16) 0.0252(5) Uani 1 1 d . . . . .
C20 C 0.3668(3) 0.0182(2) 0.18145(17) 0.0292(5) Uani 1 1 d . . . . .
H20 H 0.358995 0.026877 0.114622 0.035 Uiso 1 1 calc R U . . .
C21 C 0.2371(3) 0.0038(2) 0.23815(17) 0.0294(5) Uani 1 1 d . . . . .
H21 H 0.143221 0.005470 0.210802 0.035 Uiso 1 1 calc R U . . .
C22 C 0.2489(3) -0.0130(2) 0.33674(16) 0.0277(5) Uani 1 1 d . . . . .
C23 C 0.3880(3) -0.0175(2) 0.37659(18) 0.0326(5) Uani 1 1 d . . . . .
H23 H 0.392569 -0.033251 0.441192 0.039 Uiso 1 1 calc R U . . .
C24 C 0.5200(3) 0.0013(2) 0.32153(17) 0.0296(5) Uani 1 1 d . . . . .
H24 H 0.614684 0.001647 0.349603 0.035 Uiso 1 1 calc R U . . .
C25 C -0.0168(3) -0.0238(3) 0.3591(2) 0.0402(6) Uani 1 1 d . . . . .
H25A H -0.065642 -0.099028 0.299820 0.060 Uiso 1 1 calc R U . . .
H25B H 0.007040 0.056690 0.338887 0.060 Uiso 1 1 calc R U . . .
H25C H -0.089984 -0.028741 0.411039 0.060 Uiso 1 1 calc R U . . .
C26 C 1.3540(3) 0.6647(2) 0.13987(19) 0.0318(5) Uani 1 1 d . . . . .
H26A H 1.336667 0.574520 0.105528 0.048 Uiso 1 1 calc R U . . .
H26B H 1.353685 0.675423 0.213203 0.048 Uiso 1 1 calc R U . . .
H26C H 1.456321 0.723986 0.126258 0.048 Uiso 1 1 calc R U . . .
C27 C 0.8931(3) 0.8030(2) 0.0024(2) 0.0377(6) Uani 1 1 d . . . . .
H27A H 0.813799 0.727365 -0.046906 0.057 Uiso 1 1 calc R U . . .
H27B H 0.945495 0.871997 -0.030759 0.057 Uiso 1 1 calc R U . . .
H27C H 0.841076 0.835062 0.058602 0.057 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O5 1.4422(16) . ?
S1 O6 1.4386(16) . ?
S1 C18 1.790(2) . ?
S1 C19 1.758(2) . ?
O1 C1 1.214(3) . ?
O2 C2 1.215(3) . ?
O3 C5 1.371(3) . ?
O3 C16 1.423(3) . ?
O4 C6 1.357(3) . ?
O4 C17 1.428(3) . ?
O7 C22 1.365(3) . ?
O7 C25 1.433(3) . ?
O8 C12 1.352(3) . ?
O8 C26 1.433(3) . ?
O9 C13 1.363(2) . ?
O9 C27 1.428(3) . ?
C1 C2 1.560(3) . ?
C1 C15 1.484(3) . ?
C2 C3 1.489(3) . ?
C3 C4 1.408(3) . ?
C3 C8 1.392(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(3) . ?
C5 C6 1.405(3) . ?
C6 C7 1.385(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.403(3) . ?
C8 C9 1.519(3) . ?
C9 H9 0.9800 . ?
C9 C10 1.519(3) . ?
C9 C18 1.549(3) . ?
C10 C11 1.391(3) . ?
C10 C15 1.396(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.387(3) . ?
C12 C13 1.417(3) . ?
C13 C14 1.377(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.409(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.387(3) . ?
C19 C24 1.394(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.380(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.390(3) . ?
C22 C23 1.385(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.380(3) . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 S1 C18 106.70(9) . . ?
O5 S1 C19 108.03(10) . . ?
O6 S1 O5 117.88(9) . . ?
O6 S1 C18 108.82(10) . . ?
O6 S1 C19 108.82(10) . . ?
C19 S1 C18 105.96(10) . . ?
C5 O3 C16 116.53(19) . . ?
C6 O4 C17 117.59(18) . . ?
C22 O7 C25 116.61(17) . . ?
C12 O8 C26 117.30(16) . . ?
C13 O9 C27 117.30(17) . . ?
O1 C1 C2 115.48(19) . . ?
O1 C1 C15 120.37(19) . . ?
C15 C1 C2 123.82(18) . . ?
O2 C2 C1 114.97(19) . . ?
O2 C2 C3 120.6(2) . . ?
C3 C2 C1 124.13(19) . . ?
C4 C3 C2 115.8(2) . . ?
C8 C3 C2 124.9(2) . . ?
C8 C3 C4 119.3(2) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.4(2) . . ?
C5 C4 H4 119.3 . . ?
O3 C5 C4 125.1(2) . . ?
O3 C5 C6 115.5(2) . . ?
C4 C5 C6 119.4(2) . . ?
O4 C6 C5 115.7(2) . . ?
O4 C6 C7 125.0(2) . . ?
C7 C6 C5 119.3(2) . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C8 121.6(2) . . ?
C8 C7 H7 119.2 . . ?
C3 C8 C7 118.8(2) . . ?
C3 C8 C9 123.66(19) . . ?
C7 C8 C9 117.47(19) . . ?
C8 C9 H9 106.6 . . ?
C8 C9 C10 112.83(17) . . ?
C8 C9 C18 114.41(18) . . ?
C10 C9 H9 106.6 . . ?
C10 C9 C18 109.25(16) . . ?
C18 C9 H9 106.6 . . ?
C11 C10 C9 118.87(18) . . ?
C11 C10 C15 119.05(19) . . ?
C15 C10 C9 121.92(19) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.56(19) . . ?
C12 C11 H11 119.2 . . ?
O8 C12 C11 125.19(19) . . ?
O8 C12 C13 115.40(18) . . ?
C11 C12 C13 119.39(19) . . ?
O9 C13 C12 115.16(18) . . ?
O9 C13 C14 125.66(19) . . ?
C14 C13 C12 119.16(19) . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.12(19) . . ?
C15 C14 H14 119.4 . . ?
C10 C15 C1 123.90(19) . . ?
C10 C15 C14 119.7(2) . . ?
C14 C15 C1 116.25(18) . . ?
O3 C16 H16A 109.5 . . ?
O3 C16 H16B 109.5 . . ?
O3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O4 C17 H17A 109.5 . . ?
O4 C17 H17B 109.5 . . ?
O4 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
S1 C18 H18A 108.6 . . ?
S1 C18 H18B 108.6 . . ?
C9 C18 S1 114.55(14) . . ?
C9 C18 H18A 108.6 . . ?
C9 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
C20 C19 S1 118.98(17) . . ?
C20 C19 C24 120.3(2) . . ?
C24 C19 S1 120.75(17) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.7(2) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 120.5 . . ?
C20 C21 C22 119.0(2) . . ?
C22 C21 H21 120.5 . . ?
O7 C22 C21 123.7(2) . . ?
O7 C22 C23 115.93(19) . . ?
C23 C22 C21 120.3(2) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.8(2) . . ?
C24 C23 H23 119.6 . . ?
C19 C24 H24 120.6 . . ?
C23 C24 C19 118.8(2) . . ?
C23 C24 H24 120.6 . . ?
O7 C25 H25A 109.5 . . ?
O7 C25 H25B 109.5 . . ?
O7 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O8 C26 H26A 109.5 . . ?
O8 C26 H26B 109.5 . . ?
O8 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O9 C27 H27A 109.5 . . ?
O9 C27 H27B 109.5 . . ?
O9 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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 C19 C20 C21 -178.54(17) . . . . ?
S1 C19 C24 C23 -179.25(17) . . . . ?
O1 C1 C2 O2 -11.3(3) . . . . ?
O1 C1 C2 C3 175.5(2) . . . . ?
O1 C1 C15 C10 -146.1(2) . . . . ?
O1 C1 C15 C14 28.9(3) . . . . ?
O2 C2 C3 C4 -17.3(3) . . . . ?
O2 C2 C3 C8 161.0(2) . . . . ?
O3 C5 C6 O4 -3.4(3) . . . . ?
O3 C5 C6 C7 175.78(19) . . . . ?
O4 C6 C7 C8 -178.3(2) . . . . ?
O5 S1 C18 C9 -163.92(15) . . . . ?
O5 S1 C19 C20 -55.23(19) . . . . ?
O5 S1 C19 C24 123.62(18) . . . . ?
O6 S1 C18 C9 -35.74(18) . . . . ?
O6 S1 C19 C20 175.68(16) . . . . ?
O6 S1 C19 C24 -5.5(2) . . . . ?
O7 C22 C23 C24 -175.9(2) . . . . ?
O8 C12 C13 O9 1.5(3) . . . . ?
O8 C12 C13 C14 -179.96(18) . . . . ?
O9 C13 C14 C15 178.18(19) . . . . ?
C1 C2 C3 C4 155.6(2) . . . . ?
C1 C2 C3 C8 -26.1(3) . . . . ?
C2 C1 C15 C10 40.7(3) . . . . ?
C2 C1 C15 C14 -144.3(2) . . . . ?
C2 C3 C4 C5 -178.9(2) . . . . ?
C2 C3 C8 C7 177.92(19) . . . . ?
C2 C3 C8 C9 -3.9(3) . . . . ?
C3 C4 C5 O3 -178.3(2) . . . . ?
C3 C4 C5 C6 1.1(3) . . . . ?
C3 C8 C9 C10 63.8(3) . . . . ?
C3 C8 C9 C18 -61.9(3) . . . . ?
C4 C3 C8 C7 -3.9(3) . . . . ?
C4 C3 C8 C9 174.29(19) . . . . ?
C4 C5 C6 O4 177.10(19) . . . . ?
C4 C5 C6 C7 -3.7(3) . . . . ?
C5 C6 C7 C8 2.5(3) . . . . ?
C6 C7 C8 C3 1.3(3) . . . . ?
C6 C7 C8 C9 -177.00(19) . . . . ?
C7 C8 C9 C10 -118.0(2) . . . . ?
C7 C8 C9 C18 116.3(2) . . . . ?
C8 C3 C4 C5 2.7(3) . . . . ?
C8 C9 C10 C11 119.5(2) . . . . ?
C8 C9 C10 C15 -65.0(3) . . . . ?
C8 C9 C18 S1 -57.5(2) . . . . ?
C9 C10 C11 C12 174.28(19) . . . . ?
C9 C10 C15 C1 2.1(3) . . . . ?
C9 C10 C15 C14 -172.78(19) . . . . ?
C10 C9 C18 S1 174.96(14) . . . . ?
C10 C11 C12 O8 -179.16(19) . . . . ?
C10 C11 C12 C13 -0.8(3) . . . . ?
C11 C10 C15 C1 177.49(19) . . . . ?
C11 C10 C15 C14 2.6(3) . . . . ?
C11 C12 C13 O9 -176.98(18) . . . . ?
C11 C12 C13 C14 1.6(3) . . . . ?
C12 C13 C14 C15 -0.2(3) . . . . ?
C13 C14 C15 C1 -177.17(19) . . . . ?
C13 C14 C15 C10 -1.9(3) . . . . ?
C15 C1 C2 O2 162.3(2) . . . . ?
C15 C1 C2 C3 -11.0(3) . . . . ?
C15 C10 C11 C12 -1.3(3) . . . . ?
C16 O3 C5 C4 9.9(3) . . . . ?
C16 O3 C5 C6 -169.5(2) . . . . ?
C17 O4 C6 C5 -179.28(19) . . . . ?
C17 O4 C6 C7 1.6(3) . . . . ?
C18 S1 C19 C20 58.82(19) . . . . ?
C18 S1 C19 C24 -122.33(18) . . . . ?
C18 C9 C10 C11 -112.0(2) . . . . ?
C18 C9 C10 C15 63.4(3) . . . . ?
C19 S1 C18 C9 81.12(17) . . . . ?
C19 C20 C21 C22 -1.9(3) . . . . ?
C20 C19 C24 C23 -0.4(3) . . . . ?
C20 C21 C22 O7 178.0(2) . . . . ?
C20 C21 C22 C23 -1.0(3) . . . . ?
C21 C22 C23 C24 3.2(3) . . . . ?
C22 C23 C24 C19 -2.5(3) . . . . ?
C24 C19 C20 C21 2.6(3) . . . . ?
C25 O7 C22 C21 2.7(3) . . . . ?
C25 O7 C22 C23 -178.2(2) . . . . ?
C26 O8 C12 C11 -6.1(3) . . . . ?
C26 O8 C12 C13 175.52(18) . . . . ?
C27 O9 C13 C12 176.21(19) . . . . ?
C27 O9 C13 C14 -2.2(3) . . . . ?

_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 6.304
_oxdiff_exptl_absorpt_empirical_full_min 0.481
####################################################################### 
# 
# 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-d
_database_code_depnum_ccdc_archive 'CCDC 2221242'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2022-11-22 deposited with the CCDC.	2023-02-23 downloaded from the CCDC.
;
_audit_creation_date             2020-11-30
_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         'C26 H22 O8 S'
_chemical_formula_sum            'C26 H22 O8 S'
_chemical_formula_weight         494.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.8698(2)
_cell_length_b                   8.0910(2)
_cell_length_c                   18.4031(4)
_cell_angle_alpha                97.310(2)
_cell_angle_beta                 90.418(2)
_cell_angle_gamma                109.486(3)
_cell_volume                     1094.16(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24881
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.9840
_cell_measurement_theta_min      2.2280
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.202
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37799
_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            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            44258
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.029
_diffrn_reflns_theta_min         2.235
_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 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00 100.00   0.50    3.76    --   10.60  82.00 120.00  234
  2  ω    -17.00 100.00   0.50    3.76    --   10.60  82.00-180.00  234
  3  ω    -17.00 100.00   0.50    3.76    --   10.60  82.00 -60.00  234
  4  ω    -17.00 100.00   0.50    3.76    --   10.60  82.00  90.00  234
  5  ω    -17.00 100.00   0.50    3.76    --   10.60  82.00   0.00  234
  6  ω    -79.00  36.00   0.50    3.76    --   10.60 -77.00 -90.00  230
  7  ω    -17.00 100.00   0.50    3.76    --   10.60  82.00-120.00  234
  8  ω    -27.00 100.00   0.50    3.76    --   10.60  38.00-180.00  254
  9  ω    -79.00  41.00   0.50    3.76    --   10.60 -57.00  90.00  240
 10  ω    -15.00 100.00   0.50    3.76    --   10.60  77.00  60.00  230
 11  ω    -15.00 100.00   0.50    3.76    --   10.60  77.00 -30.00  230
 12  ω   -100.00  20.00   0.50    3.76    --  -10.90 -57.00 120.00  240
 13  ω    -79.00  38.00   0.50    3.76    --   10.60 -82.00-150.00  234
 14  ω    -79.00  37.00   0.50    3.76    --   10.60 -79.00  17.88  232
 15  ω    -79.00  36.00   0.50    3.76    --   10.60 -77.00  60.00  230
 16  ω    -79.00  37.00   0.50    3.76    --   10.60 -78.00 163.95  232
 17  ω    -79.00  38.00   0.50    3.76    --   10.60 -82.00  90.00  234
 18  ω    -79.00  38.00   0.50    3.76    --   10.60 -82.00 -30.00  234
 19  ω    -79.00  27.00   0.50    3.76    --   10.60 -82.00   0.00  212
 20  ω    -38.00  79.00   0.50    3.76    --  -10.90  82.00-120.00  234
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0549200000
_diffrn_orient_matrix_UB_12      -0.0491226000
_diffrn_orient_matrix_UB_13      0.0090755000
_diffrn_orient_matrix_UB_21      0.0077075000
_diffrn_orient_matrix_UB_22      0.0396431000
_diffrn_orient_matrix_UB_23      0.0370874000
_diffrn_orient_matrix_UB_31      -0.0780433000
_diffrn_orient_matrix_UB_32      -0.0694960000
_diffrn_orient_matrix_UB_33      0.0075100000
_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                4045
_reflns_number_total             4630
_reflns_odcompleteness_completeness 99.69
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4630
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0401
_refine_ls_restrained_S_all      1.046
_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)+(0.0441P)²+0.7909P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1042
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C8(H8), C12(H12), C15(H15), C19(H19), C20(H20), C22(H22), C23(H23)
2.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_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 0.07616(5) 0.54497(5) 0.28345(2) 0.01898(12) Uani 1 1 d . . . . .
O1 O 0.48992(18) 0.22500(15) 0.26052(6) 0.0257(3) Uani 1 1 d . . . . .
O2 O 0.56217(17) 0.29225(15) 0.40250(6) 0.0232(3) Uani 1 1 d . . . . .
O3 O 0.90368(18) 0.83635(17) 0.58397(6) 0.0263(3) Uani 1 1 d . . . . .
O4 O 0.80816(17) 1.06399(16) 0.55612(6) 0.0244(3) Uani 1 1 d . . . . .
O5 O -0.08626(16) 0.49059(18) 0.32279(7) 0.0274(3) Uani 1 1 d . . . . .
O6 O 0.11152(17) 0.69579(16) 0.24487(7) 0.0264(3) Uani 1 1 d . . . . .
O7 O 0.6184(2) 0.86866(16) 0.08748(7) 0.0295(3) Uani 1 1 d . . . . .
O8 O 0.6965(2) 0.58929(16) 0.05072(7) 0.0300(3) Uani 1 1 d . . . . .
C1 C 0.5317(2) 0.3790(2) 0.28713(9) 0.0172(3) Uani 1 1 d . . . . .
C2 C 0.5720(2) 0.4190(2) 0.37205(9) 0.0162(3) Uani 1 1 d . . . . .
C3 C 0.6323(2) 0.6007(2) 0.41392(8) 0.0164(3) Uani 1 1 d . . . . .
C4 C 0.7462(2) 0.6233(2) 0.47670(9) 0.0189(3) Uani 1 1 d . . . . .
H4 H 0.785721 0.532911 0.487976 0.023 Uiso 1 1 calc R U . . .
C5 C 0.7958(2) 0.7830(2) 0.52009(8) 0.0191(3) Uani 1 1 d . . . . .
C6 C 0.8881(3) 1.0036(2) 0.61357(9) 0.0260(4) Uani 1 1 d . . . . .
H6A H 1.006146 1.088561 0.629548 0.031 Uiso 1 1 calc R U . . .
H6B H 0.812558 0.989841 0.655348 0.031 Uiso 1 1 calc R U . . .
C7 C 0.7399(2) 0.9195(2) 0.50369(8) 0.0181(3) Uani 1 1 d . . . . .
C8 C 0.6316(2) 0.9029(2) 0.44261(8) 0.0170(3) Uani 1 1 d . . . . .
H8 H 0.596781 0.996365 0.431603 0.020 Uiso 1 1 calc R U . . .
C9 C 0.5754(2) 0.7385(2) 0.39720(8) 0.0152(3) Uani 1 1 d . . . . .
C10 C 0.4423(2) 0.7155(2) 0.33334(8) 0.0160(3) Uani 1 1 d . . . . .
H10 H 0.425815 0.830225 0.333124 0.019 Uiso 1 1 calc R U . . .
C11 C 0.5148(2) 0.6730(2) 0.25973(8) 0.0164(3) Uani 1 1 d . . . . .
C12 C 0.5340(2) 0.7921(2) 0.20924(9) 0.0192(3) Uani 1 1 d . . . . .
H12 H 0.505852 0.894469 0.222230 0.023 Uiso 1 1 calc R U . . .
C13 C 0.5944(2) 0.7603(2) 0.14008(9) 0.0215(4) Uani 1 1 d . . . . .
C14 C 0.6367(2) 0.6055(2) 0.12004(9) 0.0214(4) Uani 1 1 d . . . . .
C15 C 0.6169(2) 0.4873(2) 0.16919(9) 0.0193(3) Uani 1 1 d . . . . .
H15 H 0.643480 0.384243 0.155709 0.023 Uiso 1 1 calc R U . . .
C16 C 0.5569(2) 0.5197(2) 0.23985(8) 0.0167(3) Uani 1 1 d . . . . .
C17 C 0.2581(2) 0.5848(2) 0.34983(8) 0.0175(3) Uani 1 1 d . . . . .
H17A H 0.223504 0.629099 0.396856 0.021 Uiso 1 1 calc R U . . .
H17B H 0.273034 0.472420 0.354757 0.021 Uiso 1 1 calc R U . . .
C18 C 0.0787(2) 0.3605(2) 0.22176(9) 0.0189(3) Uani 1 1 d . . . . .
C19 C 0.1582(2) 0.3842(2) 0.15523(9) 0.0234(4) Uani 1 1 d . . . . .
H19 H 0.206532 0.497007 0.141888 0.028 Uiso 1 1 calc R U . . .
C20 C 0.1649(2) 0.2378(2) 0.10874(9) 0.0258(4) Uani 1 1 d . . . . .
H20 H 0.215976 0.252766 0.063589 0.031 Uiso 1 1 calc R U . . .
C21 C 0.0963(2) 0.0691(2) 0.12868(9) 0.0242(4) Uani 1 1 d . . . . .
C22 C 0.0168(3) 0.0481(2) 0.19611(10) 0.0250(4) Uani 1 1 d . . . . .
H22 H -0.029377 -0.064296 0.210002 0.030 Uiso 1 1 calc R U . . .
C23 C 0.0060(2) 0.1925(2) 0.24239(9) 0.0224(4) Uani 1 1 d . . . . .
H23 H -0.049169 0.177540 0.286743 0.027 Uiso 1 1 calc R U . . .
C24 C 0.1044(3) -0.0901(3) 0.07854(11) 0.0355(5) Uani 1 1 d . . . . .
H24A H 0.152831 -0.159559 0.105648 0.053 Uiso 1 1 calc R U . . .
H24B H 0.180504 -0.051789 0.039080 0.053 Uiso 1 1 calc R U . . .
H24C H -0.014866 -0.160298 0.058937 0.053 Uiso 1 1 calc R U . . .
C25 C 0.5997(3) 1.0369(2) 0.10862(10) 0.0302(4) Uani 1 1 d . . . . .
H25A H 0.480613 1.020772 0.125248 0.045 Uiso 1 1 calc R U . . .
H25B H 0.618362 1.101275 0.067338 0.045 Uiso 1 1 calc R U . . .
H25C H 0.687444 1.102020 0.147534 0.045 Uiso 1 1 calc R U . . .
C26 C 0.7367(4) 0.4331(3) 0.02678(11) 0.0392(5) Uani 1 1 d . . . . .
H26A H 0.820010 0.418960 0.061820 0.059 Uiso 1 1 calc R U . . .
H26B H 0.789668 0.442299 -0.020008 0.059 Uiso 1 1 calc R U . . .
H26C H 0.627595 0.332620 0.022355 0.059 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O5 1.4391(13) . ?
S1 O6 1.4378(13) . ?
S1 C17 1.7923(16) . ?
S1 C18 1.7625(17) . ?
O1 C1 1.212(2) . ?
O2 C2 1.2102(19) . ?
O3 C5 1.3789(19) . ?
O3 C6 1.438(2) . ?
O4 C6 1.442(2) . ?
O4 C7 1.3683(19) . ?
O7 C13 1.360(2) . ?
O7 C25 1.423(2) . ?
O8 C14 1.3687(19) . ?
O8 C26 1.420(2) . ?
C1 C2 1.563(2) . ?
C1 C16 1.482(2) . ?
C2 C3 1.490(2) . ?
C3 C4 1.412(2) . ?
C3 C9 1.399(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.362(2) . ?
C5 C7 1.383(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.371(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.408(2) . ?
C9 C10 1.519(2) . ?
C10 H10 0.9800 . ?
C10 C11 1.517(2) . ?
C10 C17 1.542(2) . ?
C11 C12 1.396(2) . ?
C11 C16 1.394(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.385(2) . ?
C13 C14 1.406(2) . ?
C14 C15 1.371(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.410(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.385(2) . ?
C18 C23 1.391(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.386(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.388(3) . ?
C21 C22 1.398(3) . ?
C21 C24 1.506(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.383(2) . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 S1 C17 105.68(7) . . ?
O5 S1 C18 107.47(8) . . ?
O6 S1 O5 119.08(8) . . ?
O6 S1 C17 109.12(8) . . ?
O6 S1 C18 109.26(8) . . ?
C18 S1 C17 105.38(8) . . ?
C5 O3 C6 105.20(12) . . ?
C7 O4 C6 105.39(12) . . ?
C13 O7 C25 116.68(13) . . ?
C14 O8 C26 116.95(13) . . ?
O1 C1 C2 116.07(14) . . ?
O1 C1 C16 120.75(14) . . ?
C16 C1 C2 122.99(13) . . ?
O2 C2 C1 115.58(14) . . ?
O2 C2 C3 120.58(14) . . ?
C3 C2 C1 123.69(13) . . ?
C4 C3 C2 114.53(14) . . ?
C9 C3 C2 124.63(14) . . ?
C9 C3 C4 120.73(15) . . ?
C3 C4 H4 121.3 . . ?
C5 C4 C3 117.31(15) . . ?
C5 C4 H4 121.3 . . ?
O3 C5 C7 109.75(14) . . ?
C4 C5 O3 128.15(15) . . ?
C4 C5 C7 122.10(15) . . ?
O3 C6 O4 107.29(13) . . ?
O3 C6 H6A 110.3 . . ?
O3 C6 H6B 110.3 . . ?
O4 C6 H6A 110.3 . . ?
O4 C6 H6B 110.3 . . ?
H6A C6 H6B 108.5 . . ?
O4 C7 C5 110.12(14) . . ?
O4 C7 C8 127.79(15) . . ?
C8 C7 C5 122.09(15) . . ?
C7 C8 H8 121.4 . . ?
C7 C8 C9 117.28(14) . . ?
C9 C8 H8 121.4 . . ?
C3 C9 C8 120.48(14) . . ?
C3 C9 C10 122.35(14) . . ?
C8 C9 C10 117.05(14) . . ?
C9 C10 H10 106.4 . . ?
C9 C10 C17 108.37(12) . . ?
C11 C10 C9 112.59(13) . . ?
C11 C10 H10 106.4 . . ?
C11 C10 C17 115.96(13) . . ?
C17 C10 H10 106.4 . . ?
C12 C11 C10 117.52(14) . . ?
C16 C11 C10 123.26(14) . . ?
C16 C11 C12 119.18(14) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.03(15) . . ?
C13 C12 H12 119.5 . . ?
O7 C13 C12 125.29(15) . . ?
O7 C13 C14 114.96(14) . . ?
C12 C13 C14 119.75(15) . . ?
O8 C14 C13 114.48(14) . . ?
O8 C14 C15 125.99(15) . . ?
C15 C14 C13 119.52(15) . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 120.98(15) . . ?
C16 C15 H15 119.5 . . ?
C11 C16 C1 123.93(14) . . ?
C11 C16 C15 119.52(14) . . ?
C15 C16 C1 116.43(14) . . ?
S1 C17 H17A 108.2 . . ?
S1 C17 H17B 108.2 . . ?
C10 C17 S1 116.27(11) . . ?
C10 C17 H17A 108.2 . . ?
C10 C17 H17B 108.2 . . ?
H17A C17 H17B 107.4 . . ?
C19 C18 S1 120.18(13) . . ?
C19 C18 C23 120.97(16) . . ?
C23 C18 S1 118.81(13) . . ?
C18 C19 H19 120.4 . . ?
C18 C19 C20 119.23(17) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 120.90(16) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C22 118.93(16) . . ?
C20 C21 C24 121.05(17) . . ?
C22 C21 C24 120.01(17) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.79(16) . . ?
C23 C22 H22 119.6 . . ?
C18 C23 H23 120.4 . . ?
C22 C23 C18 119.15(16) . . ?
C22 C23 H23 120.4 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O7 C25 H25A 109.5 . . ?
O7 C25 H25B 109.5 . . ?
O7 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O8 C26 H26A 109.5 . . ?
O8 C26 H26B 109.5 . . ?
O8 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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 C18 C19 C20 177.54(13) . . . . ?
S1 C18 C23 C22 -176.31(13) . . . . ?
O1 C1 C2 O2 1.9(2) . . . . ?
O1 C1 C2 C3 177.47(15) . . . . ?
O1 C1 C16 C11 146.10(17) . . . . ?
O1 C1 C16 C15 -29.9(2) . . . . ?
O2 C2 C3 C4 26.6(2) . . . . ?
O2 C2 C3 C9 -149.53(16) . . . . ?
O3 C5 C7 O4 -0.36(19) . . . . ?
O3 C5 C7 C8 179.60(15) . . . . ?
O4 C7 C8 C9 -178.78(15) . . . . ?
O5 S1 C17 C10 -154.85(11) . . . . ?
O5 S1 C18 C19 148.22(14) . . . . ?
O5 S1 C18 C23 -34.21(15) . . . . ?
O6 S1 C17 C10 -25.68(14) . . . . ?
O6 S1 C18 C19 17.70(16) . . . . ?
O6 S1 C18 C23 -164.73(13) . . . . ?
O7 C13 C14 O8 0.4(2) . . . . ?
O7 C13 C14 C15 -179.94(16) . . . . ?
O8 C14 C15 C16 178.84(17) . . . . ?
C1 C2 C3 C4 -148.75(15) . . . . ?
C1 C2 C3 C9 35.1(2) . . . . ?
C2 C1 C16 C11 -39.2(2) . . . . ?
C2 C1 C16 C15 144.86(15) . . . . ?
C2 C3 C4 C5 -175.59(14) . . . . ?
C2 C3 C9 C8 176.22(14) . . . . ?
C2 C3 C9 C10 0.4(2) . . . . ?
C3 C4 C5 O3 179.43(16) . . . . ?
C3 C4 C5 C7 -0.7(2) . . . . ?
C3 C9 C10 C11 -63.2(2) . . . . ?
C3 C9 C10 C17 66.41(19) . . . . ?
C4 C3 C9 C8 0.3(2) . . . . ?
C4 C3 C9 C10 -175.52(14) . . . . ?
C4 C5 C7 O4 179.79(15) . . . . ?
C4 C5 C7 C8 -0.3(3) . . . . ?
C5 O3 C6 O4 -14.68(18) . . . . ?
C5 C7 C8 C9 1.3(2) . . . . ?
C6 O3 C5 C4 -170.73(17) . . . . ?
C6 O3 C5 C7 9.43(18) . . . . ?
C6 O4 C7 C5 -8.86(18) . . . . ?
C6 O4 C7 C8 171.18(17) . . . . ?
C7 O4 C6 O3 14.51(18) . . . . ?
C7 C8 C9 C3 -1.3(2) . . . . ?
C7 C8 C9 C10 174.77(14) . . . . ?
C8 C9 C10 C11 120.79(15) . . . . ?
C8 C9 C10 C17 -109.59(15) . . . . ?
C9 C3 C4 C5 0.7(2) . . . . ?
C9 C10 C11 C12 -118.92(16) . . . . ?
C9 C10 C11 C16 63.1(2) . . . . ?
C9 C10 C17 S1 177.21(10) . . . . ?
C10 C11 C12 C13 -178.15(15) . . . . ?
C10 C11 C16 C1 1.7(2) . . . . ?
C10 C11 C16 C15 177.51(15) . . . . ?
C11 C10 C17 S1 -55.07(17) . . . . ?
C11 C12 C13 O7 -179.60(16) . . . . ?
C11 C12 C13 C14 0.2(3) . . . . ?
C12 C11 C16 C1 -176.27(15) . . . . ?
C12 C11 C16 C15 -0.4(2) . . . . ?
C12 C13 C14 O8 -179.41(16) . . . . ?
C12 C13 C14 C15 0.2(3) . . . . ?
C13 C14 C15 C16 -0.8(3) . . . . ?
C14 C15 C16 C1 177.03(15) . . . . ?
C14 C15 C16 C11 0.9(3) . . . . ?
C16 C1 C2 O2 -173.02(14) . . . . ?
C16 C1 C2 C3 2.5(2) . . . . ?
C16 C11 C12 C13 -0.1(2) . . . . ?
C17 S1 C18 C19 -99.43(15) . . . . ?
C17 S1 C18 C23 78.14(15) . . . . ?
C17 C10 C11 C12 115.48(16) . . . . ?
C17 C10 C11 C16 -62.5(2) . . . . ?
C18 S1 C17 C10 91.54(13) . . . . ?
C18 C19 C20 C21 -1.3(3) . . . . ?
C19 C18 C23 C22 1.2(3) . . . . ?
C19 C20 C21 C22 1.2(3) . . . . ?
C19 C20 C21 C24 -179.61(17) . . . . ?
C20 C21 C22 C23 0.1(3) . . . . ?
C21 C22 C23 C18 -1.3(3) . . . . ?
C23 C18 C19 C20 0.0(3) . . . . ?
C24 C21 C22 C23 -179.11(17) . . . . ?
C25 O7 C13 C12 7.7(3) . . . . ?
C25 O7 C13 C14 -172.15(17) . . . . ?
C26 O8 C14 C13 -178.38(18) . . . . ?
C26 O8 C14 C15 2.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.579
_oxdiff_exptl_absorpt_empirical_full_min 0.558
####################################################################### 
# 
# 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-c(cys1120)
_database_code_depnum_ccdc_archive 'CCDC 2221243'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2022-11-22 deposited with the CCDC.	2023-02-23 downloaded from the CCDC.
;
_audit_creation_date             2020-11-30
_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         'C H Cl3, C28 H28 O9 S'
_chemical_formula_sum            'C29 H29 Cl3 O9 S'
_chemical_formula_weight         659.93
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C28 H26 S1 O9'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8838(3)
_cell_length_b                   10.0122(3)
_cell_length_c                   18.2465(7)
_cell_angle_alpha                79.860(3)
_cell_angle_beta                 82.812(3)
_cell_angle_gamma                68.624(3)
_cell_volume                     1484.42(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10224
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.8100
_cell_measurement_theta_min      2.2000
_shelx_estimated_absorpt_T_max   0.918
_shelx_estimated_absorpt_T_min   0.881
_exptl_absorpt_coefficient_mu    0.433
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51582
_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    1.476
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31383
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.206
_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    -79.00  36.00   0.50   10.39    --   10.60 -77.00 120.00  230
  2  ω    -79.00  36.00   0.50   10.39    --   10.60 -76.00-139.99  230
  3  ω    -17.00 100.00   0.50   10.39    --   10.60  82.00  30.00  234
  4  ω    -17.00 100.00   0.50   10.39    --   10.60  82.00 -60.00  234
  5  ω    -17.00 100.00   0.50   10.39    --   10.60  82.00-180.00  234
  6  ω    -20.00 100.00   0.50   10.39    --   10.60  57.00 120.00  240
;
_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      -0.0000109000
_diffrn_orient_matrix_UB_12      -0.0126806000
_diffrn_orient_matrix_UB_13      0.0394903000
_diffrn_orient_matrix_UB_21      -0.0546904000
_diffrn_orient_matrix_UB_22      0.0717919000
_diffrn_orient_matrix_UB_23      0.0016781000
_diffrn_orient_matrix_UB_31      -0.0662794000
_diffrn_orient_matrix_UB_32      -0.0243015000
_diffrn_orient_matrix_UB_33      0.0020210000
_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                4502
_reflns_number_total             5219
_reflns_odcompleteness_completeness 97.93
_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    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         5219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      1.071
_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)+(0.0678P)²+0.9675P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1248
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C29(H29), C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C11(H11), C20(H20), C21(H21), C23(H23), C24(H24)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_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
Cl1 Cl -0.16040(9) 0.84000(11) 0.09826(5) 0.0658(3) Uani 1 1 d . . . . .
Cl2 Cl 0.06415(10) 0.56720(9) 0.06379(6) 0.0684(3) Uani 1 1 d . . . . .
Cl3 Cl 0.16532(10) 0.81362(9) 0.04128(4) 0.0542(2) Uani 1 1 d . . . . .
C29 C 0.0440(3) 0.7267(3) 0.09704(15) 0.0401(6) Uani 1 1 d . . . . .
H29 H 0.079618 0.701667 0.149138 0.048 Uiso 1 1 calc R U . . .
S1 S 0.63663(6) 0.09145(6) 0.41601(3) 0.02237(15) Uani 1 1 d . . . . .
O1 O 0.4093(2) 0.53755(17) 0.27021(9) 0.0319(4) Uani 1 1 d . . . . .
O2 O 0.0699(2) 0.65039(17) 0.27062(9) 0.0348(4) Uani 1 1 d . . . . .
O3 O -0.33244(18) 0.53769(17) 0.46760(9) 0.0274(4) Uani 1 1 d . . . . .
O4 O -0.16998(18) 0.30456(17) 0.55059(8) 0.0259(3) Uani 1 1 d . . . . .
O5 O 0.71908(19) 0.10394(18) 0.47630(8) 0.0295(4) Uani 1 1 d . . . . .
O6 O 0.61802(19) -0.04535(16) 0.41488(9) 0.0270(4) Uani 1 1 d . . . . .
O7 O 0.4786(2) -0.05647(16) 0.15907(8) 0.0282(4) Uani 1 1 d . . . . .
O8 O 0.52795(18) 0.17126(17) 0.07233(8) 0.0267(4) Uani 1 1 d . . . . .
O9 O 0.43101(18) 0.43537(16) 0.12538(8) 0.0269(4) Uani 1 1 d . . . . .
C1 C 0.3229(3) 0.4661(2) 0.27459(12) 0.0237(5) Uani 1 1 d . . . . .
C2 C 0.1448(3) 0.5299(2) 0.30247(12) 0.0251(5) Uani 1 1 d . . . . .
C3 C 0.0687(3) 0.4525(2) 0.36267(12) 0.0228(5) Uani 1 1 d . . . . .
C4 C -0.0932(3) 0.5297(2) 0.38520(12) 0.0242(5) Uani 1 1 d . . . . .
H4 H -0.148185 0.621541 0.358046 0.029 Uiso 1 1 calc R U . . .
C5 C -0.1734(3) 0.4755(2) 0.44524(12) 0.0227(5) Uani 1 1 d . . . . .
C6 C -0.0882(3) 0.3434(2) 0.48819(12) 0.0224(5) Uani 1 1 d . . . . .
C7 C 0.0664(3) 0.2623(2) 0.46324(12) 0.0229(5) Uani 1 1 d . . . . .
H7 H 0.119642 0.169565 0.490066 0.027 Uiso 1 1 calc R U . . .
C8 C 0.1465(3) 0.3126(2) 0.39972(12) 0.0211(4) Uani 1 1 d . . . . .
C9 C 0.3127(2) 0.2070(2) 0.37750(11) 0.0211(4) Uani 1 1 d . . . . .
H9 H 0.311093 0.108280 0.398596 0.025 Uiso 1 1 calc R U . . .
C10 C 0.3556(2) 0.2036(2) 0.29467(11) 0.0203(4) Uani 1 1 d . . . . .
C11 C 0.3928(2) 0.0743(2) 0.26633(12) 0.0210(4) Uani 1 1 d . . . . .
H11 H 0.381970 -0.007994 0.298293 0.025 Uiso 1 1 calc R U . . .
C12 C 0.4454(3) 0.0639(2) 0.19208(12) 0.0224(5) Uani 1 1 d . . . . .
C13 C 0.4675(2) 0.1830(2) 0.14457(12) 0.0216(5) Uani 1 1 d . . . . .
C14 C 0.4289(2) 0.3128(2) 0.17278(12) 0.0219(5) Uani 1 1 d . . . . .
C15 C 0.3726(2) 0.3241(2) 0.24711(12) 0.0214(5) Uani 1 1 d . . . . .
C16 C -0.4343(3) 0.6395(2) 0.41306(13) 0.0278(5) Uani 1 1 d . . . . .
H16A H -0.417921 0.596996 0.366948 0.042 Uiso 1 1 calc R U . . .
H16B H -0.406921 0.727667 0.402842 0.042 Uiso 1 1 calc R U . . .
H16C H -0.547886 0.663618 0.431994 0.042 Uiso 1 1 calc R U . . .
C17 C -0.0885(3) 0.1706(3) 0.59558(13) 0.0298(5) Uani 1 1 d . . . . .
H17A H -0.066413 0.090206 0.567225 0.045 Uiso 1 1 calc R U . . .
H17B H -0.157227 0.158037 0.640722 0.045 Uiso 1 1 calc R U . . .
H17C H 0.013829 0.171908 0.609606 0.045 Uiso 1 1 calc R U . . .
C18 C 0.4409(3) 0.2289(2) 0.41900(12) 0.0231(5) Uani 1 1 d . . . . .
H18A H 0.400867 0.234756 0.471888 0.028 Uiso 1 1 calc R U . . .
H18B H 0.451902 0.323094 0.397422 0.028 Uiso 1 1 calc R U . . .
C19 C 0.7417(3) 0.1327(2) 0.33201(12) 0.0231(5) Uani 1 1 d . . . . .
C20 C 0.7922(3) 0.0386(3) 0.27965(13) 0.0285(5) Uani 1 1 d . . . . .
H20 H 0.761015 -0.044219 0.286017 0.034 Uiso 1 1 calc R U . . .
C21 C 0.8890(3) 0.0667(3) 0.21764(14) 0.0355(6) Uani 1 1 d . . . . .
H21 H 0.924936 0.001499 0.181782 0.043 Uiso 1 1 calc R U . . .
C22 C 0.9346(3) 0.1872(3) 0.20664(14) 0.0341(6) Uani 1 1 d . . . . .
C23 C 0.8801(3) 0.2814(3) 0.25952(14) 0.0369(6) Uani 1 1 d . . . . .
H23 H 0.908544 0.365812 0.252233 0.044 Uiso 1 1 calc R U . . .
C24 C 0.7858(3) 0.2553(3) 0.32240(13) 0.0313(5) Uani 1 1 d . . . . .
H24 H 0.751334 0.319750 0.358622 0.038 Uiso 1 1 calc R U . . .
C25 C 1.0391(3) 0.2151(4) 0.13855(16) 0.0488(7) Uani 1 1 d . . . . .
H25A H 1.099374 0.123924 0.118848 0.073 Uiso 1 1 calc R U . . .
H25B H 1.115427 0.255540 0.151970 0.073 Uiso 1 1 calc R U . . .
H25C H 0.970579 0.284033 0.100465 0.073 Uiso 1 1 calc R U . . .
C26 C 0.4503(4) -0.1789(3) 0.20345(14) 0.0422(7) Uani 1 1 d . . . . .
H26A H 0.469517 -0.254513 0.172230 0.063 Uiso 1 1 calc R U . . .
H26B H 0.338029 -0.149569 0.224599 0.063 Uiso 1 1 calc R U . . .
H26C H 0.524088 -0.216479 0.243944 0.063 Uiso 1 1 calc R U . . .
C27 C 0.4094(3) 0.1861(3) 0.02233(12) 0.0305(5) Uani 1 1 d . . . . .
H27A H 0.460327 0.178847 -0.028362 0.046 Uiso 1 1 calc R U . . .
H27B H 0.322658 0.280628 0.023216 0.046 Uiso 1 1 calc R U . . .
H27C H 0.363949 0.109034 0.037844 0.046 Uiso 1 1 calc R U . . .
C28 C 0.5898(3) 0.4417(3) 0.10317(15) 0.0359(6) Uani 1 1 d . . . . .
H28A H 0.582242 0.520155 0.061630 0.054 Uiso 1 1 calc R U . . .
H28B H 0.661038 0.349380 0.087363 0.054 Uiso 1 1 calc R U . . .
H28C H 0.634142 0.459981 0.145392 0.054 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C29 1.756(3) . ?
Cl2 C29 1.748(3) . ?
Cl3 C29 1.747(3) . ?
C29 H29 1.0000 . ?
S1 O5 1.4420(16) . ?
S1 O6 1.4421(16) . ?
S1 C18 1.783(2) . ?
S1 C19 1.758(2) . ?
O1 C1 1.214(3) . ?
O2 C2 1.225(3) . ?
O3 C5 1.361(3) . ?
O3 C16 1.430(3) . ?
O4 C6 1.349(3) . ?
O4 C17 1.432(3) . ?
O7 C12 1.362(3) . ?
O7 C26 1.430(3) . ?
O8 C13 1.368(3) . ?
O8 C27 1.429(3) . ?
O9 C14 1.376(2) . ?
O9 C28 1.439(3) . ?
C1 C2 1.532(3) . ?
C1 C15 1.485(3) . ?
C2 C3 1.469(3) . ?
C3 C4 1.411(3) . ?
C3 C8 1.405(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.371(3) . ?
C5 C6 1.410(3) . ?
C6 C7 1.384(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.398(3) . ?
C8 C9 1.525(3) . ?
C9 H9 1.0000 . ?
C9 C10 1.515(3) . ?
C9 C18 1.541(3) . ?
C10 C11 1.391(3) . ?
C10 C15 1.401(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(3) . ?
C12 C13 1.406(3) . ?
C13 C14 1.392(3) . ?
C14 C15 1.395(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.379(3) . ?
C19 C24 1.396(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(4) . ?
C22 C23 1.388(4) . ?
C22 C25 1.504(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(3) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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
Cl1 C29 H29 108.8 . . ?
Cl2 C29 Cl1 109.18(14) . . ?
Cl2 C29 H29 108.8 . . ?
Cl3 C29 Cl1 110.77(16) . . ?
Cl3 C29 Cl2 110.35(15) . . ?
Cl3 C29 H29 108.8 . . ?
O5 S1 O6 118.07(10) . . ?
O5 S1 C18 106.25(10) . . ?
O5 S1 C19 107.53(10) . . ?
O6 S1 C18 108.81(10) . . ?
O6 S1 C19 107.96(10) . . ?
C19 S1 C18 107.82(10) . . ?
C5 O3 C16 116.56(17) . . ?
C6 O4 C17 117.35(17) . . ?
C12 O7 C26 117.56(17) . . ?
C13 O8 C27 113.85(16) . . ?
C14 O9 C28 114.97(17) . . ?
O1 C1 C2 119.4(2) . . ?
O1 C1 C15 124.3(2) . . ?
C15 C1 C2 115.94(18) . . ?
O2 C2 C1 114.95(19) . . ?
O2 C2 C3 122.3(2) . . ?
C3 C2 C1 122.71(19) . . ?
C4 C3 C2 115.80(19) . . ?
C8 C3 C2 125.0(2) . . ?
C8 C3 C4 119.1(2) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.7(2) . . ?
C5 C4 H4 119.1 . . ?
O3 C5 C4 125.5(2) . . ?
O3 C5 C6 115.58(19) . . ?
C4 C5 C6 118.9(2) . . ?
O4 C6 C5 115.46(19) . . ?
O4 C6 C7 125.1(2) . . ?
C7 C6 C5 119.4(2) . . ?
C6 C7 H7 119.0 . . ?
C6 C7 C8 121.9(2) . . ?
C8 C7 H7 119.0 . . ?
C3 C8 C9 126.40(19) . . ?
C7 C8 C3 118.22(19) . . ?
C7 C8 C9 115.38(18) . . ?
C8 C9 H9 105.7 . . ?
C8 C9 C18 108.52(17) . . ?
C10 C9 C8 116.51(17) . . ?
C10 C9 H9 105.7 . . ?
C10 C9 C18 113.83(17) . . ?
C18 C9 H9 105.7 . . ?
C11 C10 C9 119.17(18) . . ?
C11 C10 C15 119.09(19) . . ?
C15 C10 C9 121.50(19) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.85(19) . . ?
C12 C11 H11 119.6 . . ?
O7 C12 C11 124.76(19) . . ?
O7 C12 C13 114.86(18) . . ?
C11 C12 C13 120.4(2) . . ?
O8 C13 C12 120.74(19) . . ?
O8 C13 C14 120.56(18) . . ?
C14 C13 C12 118.70(19) . . ?
O9 C14 C13 119.74(18) . . ?
O9 C14 C15 119.08(19) . . ?
C13 C14 C15 120.88(19) . . ?
C10 C15 C1 120.11(19) . . ?
C14 C15 C1 119.76(19) . . ?
C14 C15 C10 120.05(19) . . ?
O3 C16 H16A 109.5 . . ?
O3 C16 H16B 109.5 . . ?
O3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O4 C17 H17A 109.5 . . ?
O4 C17 H17B 109.5 . . ?
O4 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
S1 C18 H18A 108.4 . . ?
S1 C18 H18B 108.4 . . ?
C9 C18 S1 115.33(15) . . ?
C9 C18 H18A 108.4 . . ?
C9 C18 H18B 108.4 . . ?
H18A C18 H18B 107.5 . . ?
C20 C19 S1 120.41(17) . . ?
C20 C19 C24 120.7(2) . . ?
C24 C19 S1 118.69(17) . . ?
C19 C20 H20 120.5 . . ?
C19 C20 C21 119.0(2) . . ?
C21 C20 H20 120.5 . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.7(2) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 C23 118.3(2) . . ?
C21 C22 C25 120.4(2) . . ?
C23 C22 C25 121.3(2) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.5(2) . . ?
C24 C23 H23 119.3 . . ?
C19 C24 H24 120.5 . . ?
C23 C24 C19 119.0(2) . . ?
C23 C24 H24 120.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O7 C26 H26A 109.5 . . ?
O7 C26 H26B 109.5 . . ?
O7 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O8 C27 H27A 109.5 . . ?
O8 C27 H27B 109.5 . . ?
O8 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O9 C28 H28A 109.5 . . ?
O9 C28 H28B 109.5 . . ?
O9 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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 C19 C20 C21 -173.40(18) . . . . ?
S1 C19 C24 C23 174.49(18) . . . . ?
O1 C1 C2 O2 51.4(3) . . . . ?
O1 C1 C2 C3 -128.8(2) . . . . ?
O1 C1 C15 C10 127.1(2) . . . . ?
O1 C1 C15 C14 -56.0(3) . . . . ?
O2 C2 C3 C4 -4.2(3) . . . . ?
O2 C2 C3 C8 177.9(2) . . . . ?
O3 C5 C6 O4 -7.3(3) . . . . ?
O3 C5 C6 C7 170.54(18) . . . . ?
O4 C6 C7 C8 -177.02(19) . . . . ?
O5 S1 C18 C9 -161.10(15) . . . . ?
O5 S1 C19 C20 127.58(19) . . . . ?
O5 S1 C19 C24 -46.7(2) . . . . ?
O6 S1 C18 C9 -32.99(18) . . . . ?
O6 S1 C19 C20 -0.8(2) . . . . ?
O6 S1 C19 C24 -175.05(17) . . . . ?
O7 C12 C13 O8 -4.0(3) . . . . ?
O7 C12 C13 C14 176.95(18) . . . . ?
O8 C13 C14 O9 8.7(3) . . . . ?
O8 C13 C14 C15 -177.70(19) . . . . ?
O9 C14 C15 C1 -2.6(3) . . . . ?
O9 C14 C15 C10 174.26(18) . . . . ?
C1 C2 C3 C4 176.02(19) . . . . ?
C1 C2 C3 C8 -1.8(3) . . . . ?
C2 C1 C15 C10 -59.4(3) . . . . ?
C2 C1 C15 C14 117.5(2) . . . . ?
C2 C3 C4 C5 -173.85(19) . . . . ?
C2 C3 C8 C7 170.37(19) . . . . ?
C2 C3 C8 C9 -9.9(3) . . . . ?
C3 C4 C5 O3 -175.16(19) . . . . ?
C3 C4 C5 C6 4.0(3) . . . . ?
C3 C8 C9 C10 -38.0(3) . . . . ?
C3 C8 C9 C18 92.0(2) . . . . ?
C4 C3 C8 C7 -7.4(3) . . . . ?
C4 C3 C8 C9 172.34(19) . . . . ?
C4 C5 C6 O4 173.48(18) . . . . ?
C4 C5 C6 C7 -8.7(3) . . . . ?
C5 C6 C7 C8 5.4(3) . . . . ?
C6 C7 C8 C3 2.7(3) . . . . ?
C6 C7 C8 C9 -177.06(19) . . . . ?
C7 C8 C9 C10 141.78(19) . . . . ?
C7 C8 C9 C18 -88.2(2) . . . . ?
C8 C3 C4 C5 4.2(3) . . . . ?
C8 C9 C10 C11 -121.2(2) . . . . ?
C8 C9 C10 C15 64.5(3) . . . . ?
C8 C9 C18 S1 167.45(14) . . . . ?
C9 C10 C11 C12 -174.69(18) . . . . ?
C9 C10 C15 C1 -10.0(3) . . . . ?
C9 C10 C15 C14 173.18(19) . . . . ?
C10 C9 C18 S1 -61.1(2) . . . . ?
C10 C11 C12 O7 -177.43(19) . . . . ?
C10 C11 C12 C13 2.2(3) . . . . ?
C11 C10 C15 C1 175.73(19) . . . . ?
C11 C10 C15 C14 -1.1(3) . . . . ?
C11 C12 C13 O8 176.32(18) . . . . ?
C11 C12 C13 C14 -2.7(3) . . . . ?
C12 C13 C14 O9 -172.31(18) . . . . ?
C12 C13 C14 C15 1.3(3) . . . . ?
C13 C14 C15 C1 -176.30(19) . . . . ?
C13 C14 C15 C10 0.6(3) . . . . ?
C15 C1 C2 O2 -122.4(2) . . . . ?
C15 C1 C2 C3 57.4(3) . . . . ?
C15 C10 C11 C12 -0.2(3) . . . . ?
C16 O3 C5 C4 20.4(3) . . . . ?
C16 O3 C5 C6 -158.78(18) . . . . ?
C17 O4 C6 C5 179.53(18) . . . . ?
C17 O4 C6 C7 1.8(3) . . . . ?
C18 S1 C19 C20 -118.22(19) . . . . ?
C18 S1 C19 C24 67.5(2) . . . . ?
C18 C9 C10 C11 111.4(2) . . . . ?
C18 C9 C10 C15 -62.9(3) . . . . ?
C19 S1 C18 C9 83.86(17) . . . . ?
C19 C20 C21 C22 -0.7(4) . . . . ?
C20 C19 C24 C23 0.3(3) . . . . ?
C20 C21 C22 C23 -0.3(4) . . . . ?
C20 C21 C22 C25 -179.7(2) . . . . ?
C21 C22 C23 C24 1.3(4) . . . . ?
C22 C23 C24 C19 -1.3(4) . . . . ?
C24 C19 C20 C21 0.7(3) . . . . ?
C25 C22 C23 C24 -179.3(2) . . . . ?
C26 O7 C12 C11 2.8(3) . . . . ?
C26 O7 C12 C13 -176.8(2) . . . . ?
C27 O8 C13 C12 81.9(2) . . . . ?
C27 O8 C13 C14 -99.1(2) . . . . ?
C28 O9 C14 C13 -77.3(2) . . . . ?
C28 O9 C14 C15 109.0(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.544
_oxdiff_exptl_absorpt_empirical_full_min 0.748
####################################################################### 
# 
# 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_k11001-myc-f
_database_code_depnum_ccdc_archive 'CCDC 2221246'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2022-11-22 deposited with the CCDC.	2023-02-23 downloaded from the CCDC.
;
_audit_creation_date             2021-01-20
_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         'C29 H30 O11 S'
_chemical_formula_sum            'C29 H30 O11 S'
_chemical_formula_weight         586.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   8.8679(2)
_cell_length_b                   19.3858(5)
_cell_length_c                   15.9313(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.210(2)
_cell_angle_gamma                90
_cell_volume                     2727.46(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21624
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.9410
_cell_measurement_theta_min      2.4580
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.11639
_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    1.429
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35913
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.045
_diffrn_reflns_theta_min         2.462
_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 0.954
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00 100.00   0.50   11.49    --   10.60  77.00 -60.00  230
  2  ω    -15.00 100.00   0.50   11.49    --   10.60  77.00 120.00  230
  3  ω    -79.00  41.00   0.50   11.49    --   10.60 -57.00 -30.00  240
  4  ω    -79.00 -40.00   0.50   11.49    --   10.60 -57.00   0.00   78
  5  ω    -17.00 100.00   0.50   11.49    --   10.60  82.00 150.00  234
  6  ω    -79.00  35.00   0.50   11.49    --   10.60 -57.00   0.00  228
  7  ω      9.00  35.00   0.50   11.49    --   10.60 -57.00   0.00   52
  8  ω    -36.00  17.00   0.50   11.49    --  -10.90 -82.00  90.00  106
  9  ω    -13.00  76.00   0.50   11.49    --  -10.90  77.00  30.00  178
;
_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      0.0386453000
_diffrn_orient_matrix_UB_12      -0.0112682000
_diffrn_orient_matrix_UB_13      -0.0346014000
_diffrn_orient_matrix_UB_21      -0.0233759000
_diffrn_orient_matrix_UB_22      -0.0343936000
_diffrn_orient_matrix_UB_23      0.0068685000
_diffrn_orient_matrix_UB_31      -0.0663712000
_diffrn_orient_matrix_UB_32      0.0055377000
_diffrn_orient_matrix_UB_33      -0.0274431000
_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                4845
_reflns_number_total             5718
_reflns_odcompleteness_completeness 99.20
_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    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         5718
_refine_ls_number_restraints     1315
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0449
_refine_ls_restrained_S_all      1.001
_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)+(0.0537P)²+1.8571P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1194
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 O7, C20
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 7.8
3. Uiso/Uaniso restraints and constraints
C9 \\sim C1 \\sim C18 \\sim C26 \\sim C7 \\sim C25 \\sim C17 \\sim C23 \\sim C8
\\sim C22 \\sim C13 \\sim C19 \\sim C2 \\sim C10 \\sim C24 \\sim C3 \\sim C27
\\sim C14 \\sim C6 \\sim C15 \\sim C16 \\sim C12 \\sim C29 \\sim C4 \\sim C21
\\sim C11 \\sim C20 \\sim C5 \\sim C28 \\sim O2 \\sim O4 \\sim O6 \\sim O9
\\sim O10 \\sim O1 \\sim O7 \\sim O11 \\sim O3 \\sim O5 \\sim O8 \\sim S1:
within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 3.8A
4.a Ternary CH refined with riding coordinates:
 C9(H9)
4.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B)
4.c Aromatic/amide H refined with riding coordinates:
 C25(H25), C24(H24), C27(H27), C4(H4), C11(H11), C28(H28)
4.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C16(H16A,H16B,
 H16C), C29(H29A,H29B,H29C), C21(H21A,H21B,H21C), C20(H20A,H20B,H20C)
;
_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 0.54231(6) 0.18458(3) 0.67991(3) 0.03189(14) Uani 1 1 d . U . . .
O2 O 1.09421(14) 0.35382(8) 0.61977(8) 0.0353(3) Uani 1 1 d . U . . .
O4 O 0.55748(16) 0.43466(8) 0.35264(8) 0.0352(3) Uani 1 1 d . U . . .
O6 O 0.41470(14) 0.44760(7) 0.85540(8) 0.0284(3) Uani 1 1 d . U . . .
O9 O 0.40040(18) 0.18647(9) 0.62929(9) 0.0484(4) Uani 1 1 d . U . . .
O10 O 0.94148(14) 0.40743(8) 0.86776(8) 0.0315(3) Uani 1 1 d . U . . .
O1 O 1.00558(15) 0.29550(8) 0.75959(8) 0.0358(3) Uani 1 1 d . U . . .
O7 O 0.68909(15) 0.45479(8) 0.94080(7) 0.0313(3) Uani 1 1 d . U . . .
O11 O 0.43196(16) 0.29839(8) 1.01005(8) 0.0362(3) Uani 1 1 d . U . . .
O3 O 0.85670(15) 0.45395(8) 0.34921(8) 0.0322(3) Uani 1 1 d . U . . .
O5 O 0.44525(14) 0.36089(8) 0.47839(8) 0.0340(3) Uani 1 1 d . U . . .
O8 O 0.6230(2) 0.12036(8) 0.68975(10) 0.0535(5) Uani 1 1 d . U . . .
C9 C 0.61775(19) 0.31764(9) 0.62496(10) 0.0216(4) Uani 1 1 d . U . . .
H9 H 0.508525 0.317016 0.608593 0.026 Uiso 1 1 calc R U . . .
C1 C 0.91838(19) 0.33228(10) 0.71711(11) 0.0236(4) Uani 1 1 d . U . . .
C18 C 0.3580(2) 0.41988(14) 0.50032(15) 0.0467(6) Uani 1 1 d . U . . .
H18A H 0.361612 0.454692 0.457693 0.070 Uiso 1 1 calc R U . . .
H18B H 0.399506 0.437989 0.553569 0.070 Uiso 1 1 calc R U . . .
H18C H 0.254842 0.406246 0.504303 0.070 Uiso 1 1 calc R U . . .
C26 C 0.4661(2) 0.27063(10) 0.93596(11) 0.0256(4) Uani 1 1 d . U . . .
C7 C 0.59781(19) 0.37473(10) 0.48304(11) 0.0247(4) Uani 1 1 d . U . . .
C25 C 0.3451(2) 0.26352(10) 0.87472(11) 0.0261(4) Uani 1 1 d . U . . .
H25 H 0.248123 0.276098 0.886700 0.031 Uiso 1 1 calc R U . . .
C17 C 0.5420(3) 0.39303(13) 0.27820(13) 0.0456(6) Uani 1 1 d . U . . .
H17A H 0.463309 0.411588 0.239290 0.068 Uiso 1 1 calc R U . . .
H17B H 0.516368 0.346713 0.292825 0.068 Uiso 1 1 calc R U . . .
H17C H 0.635802 0.392853 0.252521 0.068 Uiso 1 1 calc R U . . .
C23 C 0.5129(2) 0.21725(9) 0.78012(11) 0.0236(4) Uani 1 1 d . U . . .
C8 C 0.69103(19) 0.35350(9) 0.55419(10) 0.0213(4) Uani 1 1 d . U . . .
C22 C 0.6687(2) 0.24201(10) 0.63356(11) 0.0264(4) Uani 1 1 d . U . . .
H22A H 0.765546 0.240671 0.667112 0.032 Uiso 1 1 calc R U . . .
H22B H 0.684707 0.224790 0.577899 0.032 Uiso 1 1 calc R U . . .
C13 C 0.6739(2) 0.42589(10) 0.86178(10) 0.0239(4) Uani 1 1 d . U . . .
C19 C 0.2675(2) 0.44614(12) 0.80929(12) 0.0332(5) Uani 1 1 d . U . . .
H19A H 0.272851 0.467270 0.755144 0.050 Uiso 1 1 calc R U . . .
H19B H 0.196792 0.470999 0.840096 0.050 Uiso 1 1 calc R U . . .
H19C H 0.234508 0.399189 0.801871 0.050 Uiso 1 1 calc R U . . .
C2 C 0.95935(19) 0.35029(9) 0.62683(11) 0.0226(4) Uani 1 1 d . U . . .
C10 C 0.64090(18) 0.35879(9) 0.70614(10) 0.0198(3) Uani 1 1 d . U . . .
C24 C 0.3685(2) 0.23783(10) 0.79624(11) 0.0257(4) Uani 1 1 d . U . . .
H24 H 0.288408 0.234350 0.754549 0.031 Uiso 1 1 calc R U . . .
C3 C 0.84615(19) 0.36741(9) 0.55554(10) 0.0204(3) Uani 1 1 d . U . . .
C27 C 0.6110(2) 0.24971(10) 0.91958(11) 0.0270(4) Uani 1 1 d . U . . .
H27 H 0.691744 0.253966 0.960782 0.032 Uiso 1 1 calc R U . . .
C14 C 0.79949(19) 0.39844(10) 0.82787(10) 0.0237(4) Uani 1 1 d . U . . .
C6 C 0.6554(2) 0.40907(10) 0.41635(11) 0.0267(4) Uani 1 1 d . U . . .
C15 C 0.78431(18) 0.36479(9) 0.74976(10) 0.0213(3) Uani 1 1 d . U . . .
C16 C 1.0141(2) 0.46600(11) 0.34703(12) 0.0296(4) Uani 1 1 d . U . . .
H16A H 1.031431 0.489759 0.295920 0.044 Uiso 1 1 calc R U . . .
H16B H 1.066921 0.422719 0.349106 0.044 Uiso 1 1 calc R U . . .
H16C H 1.050464 0.493668 0.394601 0.044 Uiso 1 1 calc R U . . .
C12 C 0.53138(19) 0.42010(10) 0.81727(10) 0.0222(4) Uani 1 1 d . U . . .
C29 C 0.5567(3) 0.31820(13) 1.06898(13) 0.0456(6) Uani 1 1 d . U . . .
H29A H 0.619229 0.350792 1.042860 0.068 Uiso 1 1 calc R U . . .
H29B H 0.615530 0.278150 1.085864 0.068 Uiso 1 1 calc R U . . .
H29C H 0.518761 0.338894 1.117605 0.068 Uiso 1 1 calc R U . . .
C4 C 0.90466(19) 0.39999(9) 0.48687(10) 0.0223(4) Uani 1 1 d . U . . .
H4 H 1.008371 0.407550 0.487914 0.027 Uiso 1 1 calc R U . . .
C21 C 0.9720(2) 0.36647(15) 0.94285(13) 0.0471(6) Uani 1 1 d . U . . .
H21A H 0.956590 0.318598 0.929270 0.071 Uiso 1 1 calc R U . . .
H21B H 0.904895 0.380016 0.983896 0.071 Uiso 1 1 calc R U . . .
H21C H 1.074967 0.373520 0.965429 0.071 Uiso 1 1 calc R U . . .
C11 C 0.51565(19) 0.38661(9) 0.73989(10) 0.0216(3) Uani 1 1 d . U . . .
H11 H 0.420477 0.382822 0.710521 0.026 Uiso 1 1 calc R U . . .
C20 C 0.6733(4) 0.52796(14) 0.94238(15) 0.0656(8) Uani 1 1 d . U . . .
H20A H 0.750249 0.548743 0.911997 0.098 Uiso 1 1 calc R U . . .
H20B H 0.683897 0.543783 0.999713 0.098 Uiso 1 1 calc R U . . .
H20C H 0.575276 0.540635 0.916487 0.098 Uiso 1 1 calc R U . . .
C5 C 0.8108(2) 0.42097(10) 0.41780(11) 0.0246(4) Uani 1 1 d . U . . .
C28 C 0.6333(2) 0.22263(10) 0.84157(11) 0.0267(4) Uani 1 1 d . U . . .
H28 H 0.729197 0.207961 0.830242 0.032 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O9 1.4322(17) . ?
S1 O8 1.4374(17) . ?
S1 C23 1.7588(17) . ?
S1 C22 1.7862(18) . ?
O2 C2 1.213(2) . ?
O4 C17 1.431(3) . ?
O4 C6 1.368(2) . ?
O6 C19 1.439(2) . ?
O6 C12 1.356(2) . ?
O10 C14 1.369(2) . ?
O10 C21 1.441(2) . ?
O1 C1 1.212(2) . ?
O7 C13 1.373(2) . ?
O7 C20 1.426(3) . ?
O11 C26 1.356(2) . ?
O11 C29 1.437(3) . ?
O3 C16 1.419(2) . ?
O3 C5 1.360(2) . ?
O5 C18 1.441(3) . ?
O5 C7 1.375(2) . ?
C9 H9 0.9800 . ?
C9 C8 1.520(2) . ?
C9 C22 1.537(3) . ?
C9 C10 1.518(2) . ?
C1 C2 1.555(2) . ?
C1 C15 1.481(2) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C26 C25 1.390(3) . ?
C26 C27 1.395(3) . ?
C7 C8 1.403(2) . ?
C7 C6 1.390(3) . ?
C25 H25 0.9300 . ?
C25 C24 1.379(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C23 C24 1.387(2) . ?
C23 C28 1.385(3) . ?
C8 C3 1.400(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C13 C14 1.387(2) . ?
C13 C12 1.396(2) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C2 C3 1.483(2) . ?
C10 C15 1.398(2) . ?
C10 C11 1.386(2) . ?
C24 H24 0.9300 . ?
C3 C4 1.403(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.380(3) . ?
C14 C15 1.401(2) . ?
C6 C5 1.395(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C12 C11 1.389(2) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C4 H4 0.9300 . ?
C4 C5 1.380(2) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C11 H11 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C28 H28 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
O9 S1 O8 119.14(11) . . ?
O9 S1 C23 107.88(9) . . ?
O9 S1 C22 107.66(9) . . ?
O8 S1 C23 109.04(9) . . ?
O8 S1 C22 105.07(9) . . ?
C23 S1 C22 107.51(8) . . ?
C6 O4 C17 114.67(16) . . ?
C12 O6 C19 117.23(14) . . ?
C14 O10 C21 114.26(14) . . ?
C13 O7 C20 114.86(16) . . ?
C26 O11 C29 117.09(16) . . ?
C5 O3 C16 117.66(14) . . ?
C7 O5 C18 112.29(16) . . ?
C8 C9 H9 106.7 . . ?
C8 C9 C22 111.14(14) . . ?
C22 C9 H9 106.7 . . ?
C10 C9 H9 106.7 . . ?
C10 C9 C8 110.98(14) . . ?
C10 C9 C22 114.17(14) . . ?
O1 C1 C2 117.25(15) . . ?
O1 C1 C15 123.10(16) . . ?
C15 C1 C2 119.45(15) . . ?
O5 C18 H18A 109.5 . . ?
O5 C18 H18B 109.5 . . ?
O5 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O11 C26 C25 115.54(16) . . ?
O11 C26 C27 124.09(17) . . ?
C25 C26 C27 120.37(16) . . ?
O5 C7 C8 119.41(16) . . ?
O5 C7 C6 118.73(16) . . ?
C6 C7 C8 121.86(16) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 C26 120.11(16) . . ?
C24 C25 H25 119.9 . . ?
O4 C17 H17A 109.5 . . ?
O4 C17 H17B 109.5 . . ?
O4 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C24 C23 S1 119.13(14) . . ?
C28 C23 S1 120.04(14) . . ?
C28 C23 C24 120.83(16) . . ?
C7 C8 C9 118.26(15) . . ?
C3 C8 C9 124.22(15) . . ?
C3 C8 C7 117.52(16) . . ?
S1 C22 H22A 108.2 . . ?
S1 C22 H22B 108.2 . . ?
C9 C22 S1 116.18(12) . . ?
C9 C22 H22A 108.2 . . ?
C9 C22 H22B 108.2 . . ?
H22A C22 H22B 107.4 . . ?
O7 C13 C14 119.87(16) . . ?
O7 C13 C12 120.48(15) . . ?
C14 C13 C12 119.54(16) . . ?
O6 C19 H19A 109.5 . . ?
O6 C19 H19B 109.5 . . ?
O6 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O2 C2 C1 114.42(15) . . ?
O2 C2 C3 121.37(16) . . ?
C3 C2 C1 124.04(14) . . ?
C15 C10 C9 120.94(15) . . ?
C11 C10 C9 118.93(15) . . ?
C11 C10 C15 119.98(15) . . ?
C25 C24 C23 119.30(17) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C8 C3 C2 124.36(15) . . ?
C8 C3 C4 120.47(15) . . ?
C4 C3 C2 115.17(15) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 C26 119.26(17) . . ?
C28 C27 H27 120.4 . . ?
O10 C14 C13 120.50(16) . . ?
O10 C14 C15 118.80(15) . . ?
C13 C14 C15 120.58(15) . . ?
O4 C6 C7 119.24(16) . . ?
O4 C6 C5 120.79(17) . . ?
C7 C6 C5 119.84(16) . . ?
C10 C15 C1 120.87(15) . . ?
C10 C15 C14 119.36(15) . . ?
C14 C15 C1 119.65(15) . . ?
O3 C16 H16A 109.5 . . ?
O3 C16 H16B 109.5 . . ?
O3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O6 C12 C13 115.67(15) . . ?
O6 C12 C11 124.22(16) . . ?
C11 C12 C13 120.10(15) . . ?
O11 C29 H29A 109.5 . . ?
O11 C29 H29B 109.5 . . ?
O11 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.04(16) . . ?
C5 C4 H4 119.5 . . ?
O10 C21 H21A 109.5 . . ?
O10 C21 H21B 109.5 . . ?
O10 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C10 C11 C12 120.44(15) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
O7 C20 H20A 109.5 . . ?
O7 C20 H20B 109.5 . . ?
O7 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 C5 C6 115.59(16) . . ?
O3 C5 C4 125.19(17) . . ?
C4 C5 C6 119.21(16) . . ?
C23 C28 H28 120.0 . . ?
C27 C28 C23 120.08(16) . . ?
C27 C28 H28 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C23 C24 C25 -179.97(14) . . . . ?
S1 C23 C28 C27 178.53(15) . . . . ?
O2 C2 C3 C8 168.64(18) . . . . ?
O2 C2 C3 C4 -11.7(3) . . . . ?
O4 C6 C5 O3 -5.2(3) . . . . ?
O4 C6 C5 C4 174.00(17) . . . . ?
O6 C12 C11 C10 -178.75(16) . . . . ?
O9 S1 C23 C24 0.90(18) . . . . ?
O9 S1 C23 C28 -178.65(15) . . . . ?
O9 S1 C22 C9 58.67(15) . . . . ?
O10 C14 C15 C1 7.5(3) . . . . ?
O10 C14 C15 C10 -176.36(16) . . . . ?
O1 C1 C2 O2 -31.7(3) . . . . ?
O1 C1 C2 C3 152.90(18) . . . . ?
O1 C1 C15 C10 -129.1(2) . . . . ?
O1 C1 C15 C14 46.9(3) . . . . ?
O7 C13 C14 O10 -8.1(3) . . . . ?
O7 C13 C14 C15 175.82(16) . . . . ?
O7 C13 C12 O6 3.1(3) . . . . ?
O7 C13 C12 C11 -175.61(17) . . . . ?
O11 C26 C25 C24 177.97(17) . . . . ?
O11 C26 C27 C28 -179.43(18) . . . . ?
O5 C7 C8 C9 -1.8(3) . . . . ?
O5 C7 C8 C3 178.72(16) . . . . ?
O5 C7 C6 O4 7.1(3) . . . . ?
O5 C7 C6 C5 -177.11(17) . . . . ?
O8 S1 C23 C24 -129.83(16) . . . . ?
O8 S1 C23 C28 50.61(18) . . . . ?
O8 S1 C22 C9 -173.38(14) . . . . ?
C9 C8 C3 C2 -1.3(3) . . . . ?
C9 C8 C3 C4 179.14(16) . . . . ?
C9 C10 C15 C1 1.2(3) . . . . ?
C9 C10 C15 C14 -174.90(16) . . . . ?
C9 C10 C11 C12 175.16(16) . . . . ?
C1 C2 C3 C8 -16.3(3) . . . . ?
C1 C2 C3 C4 163.34(17) . . . . ?
C18 O5 C7 C8 100.0(2) . . . . ?
C18 O5 C7 C6 -80.5(2) . . . . ?
C26 C25 C24 C23 2.0(3) . . . . ?
C26 C27 C28 C23 0.8(3) . . . . ?
C7 C8 C3 C2 178.16(17) . . . . ?
C7 C8 C3 C4 -1.4(3) . . . . ?
C7 C6 C5 O3 179.00(17) . . . . ?
C7 C6 C5 C4 -1.8(3) . . . . ?
C25 C26 C27 C28 0.8(3) . . . . ?
C17 O4 C6 C7 -100.6(2) . . . . ?
C17 O4 C6 C5 83.7(2) . . . . ?
C23 S1 C22 C9 -57.33(16) . . . . ?
C8 C9 C22 S1 -155.10(12) . . . . ?
C8 C9 C10 C15 -69.2(2) . . . . ?
C8 C9 C10 C11 115.21(17) . . . . ?
C8 C7 C6 O4 -173.44(17) . . . . ?
C8 C7 C6 C5 2.4(3) . . . . ?
C8 C3 C4 C5 2.1(3) . . . . ?
C22 S1 C23 C24 116.75(16) . . . . ?
C22 S1 C23 C28 -62.80(17) . . . . ?
C22 C9 C8 C7 113.55(18) . . . . ?
C22 C9 C8 C3 -67.0(2) . . . . ?
C22 C9 C10 C15 57.4(2) . . . . ?
C22 C9 C10 C11 -118.24(17) . . . . ?
C13 C14 C15 C1 -176.39(17) . . . . ?
C13 C14 C15 C10 -0.3(3) . . . . ?
C13 C12 C11 C10 -0.1(3) . . . . ?
C19 O6 C12 C13 176.52(16) . . . . ?
C19 O6 C12 C11 -4.8(3) . . . . ?
C2 C1 C15 C10 56.3(2) . . . . ?
C2 C1 C15 C14 -127.66(18) . . . . ?
C2 C3 C4 C5 -177.58(16) . . . . ?
C10 C9 C8 C7 -118.25(17) . . . . ?
C10 C9 C8 C3 61.2(2) . . . . ?
C10 C9 C22 S1 78.44(17) . . . . ?
C24 C23 C28 C27 -1.0(3) . . . . ?
C3 C4 C5 O3 178.74(17) . . . . ?
C3 C4 C5 C6 -0.4(3) . . . . ?
C27 C26 C25 C24 -2.2(3) . . . . ?
C14 C13 C12 O6 179.25(16) . . . . ?
C14 C13 C12 C11 0.5(3) . . . . ?
C6 C7 C8 C9 178.70(17) . . . . ?
C6 C7 C8 C3 -0.8(3) . . . . ?
C15 C1 C2 O2 143.18(18) . . . . ?
C15 C1 C2 C3 -32.2(3) . . . . ?
C15 C10 C11 C12 -0.5(3) . . . . ?
C16 O3 C5 C6 -178.78(16) . . . . ?
C16 O3 C5 C4 2.0(3) . . . . ?
C12 C13 C14 O10 175.73(16) . . . . ?
C12 C13 C14 C15 -0.3(3) . . . . ?
C29 O11 C26 C25 -168.93(18) . . . . ?
C29 O11 C26 C27 11.2(3) . . . . ?
C21 O10 C14 C13 73.5(2) . . . . ?
C21 O10 C14 C15 -110.4(2) . . . . ?
C11 C10 C15 C1 176.73(16) . . . . ?
C11 C10 C15 C14 0.6(3) . . . . ?
C20 O7 C13 C14 109.5(2) . . . . ?
C20 O7 C13 C12 -74.4(2) . . . . ?
C28 C23 C24 C25 -0.4(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 5.625
_oxdiff_exptl_absorpt_empirical_full_min 0.573
####################################################################### 
# 
# 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_k11001-myc-d
_database_code_depnum_ccdc_archive 'CCDC 2221245'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2022-11-22 deposited with the CCDC.	2023-02-23 downloaded from the CCDC.
;
_audit_creation_date             2021-01-19
_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         'C28 H27 F O10 S'
_chemical_formula_sum            'C28 H27 F O10 S'
_chemical_formula_weight         574.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   8.9241(3)
_cell_length_b                   19.5440(6)
_cell_length_c                   14.8371(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.093(2)
_cell_angle_gamma                90
_cell_volume                     2555.26(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15186
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.9960
_cell_measurement_theta_min      2.4990
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68241
_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    1.494
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_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  0.0382
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27829
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.994
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         2.084
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  65.00   0.50   20.23    --   10.60  40.00-154.00  182
  2  ω    -79.00 -48.00   0.50   20.23    --   10.60 -40.00  52.00   62
  3  ω      1.00  27.00   0.50   20.23    --  -10.90  40.00-154.00   52
  4  ω    -62.00 -37.00   0.50   20.23    --  -10.90 -40.00  52.00   50
  5  ω    -20.00  35.00   0.50   20.23    --   10.60  57.00  60.00  110
  6  ω    -12.00  95.00   0.50   20.23    --   10.60  77.00-120.00  214
  7  ω    -12.00  31.00   0.50   20.23    --   10.60 -77.00 -60.00   86
  8  ω     48.00  86.00   0.50   20.23    --   10.60  57.00  60.00   76
  9  ω    -11.00  20.00   0.50   20.23    --  -10.90 -57.00 120.00   62
 10  ω   -100.00 -26.00   0.50   20.23    --  -10.90 -57.00 120.00  148
 11  ω    -99.00 -39.00   0.50   20.23    --  -10.90 -57.00  90.00  120
 12  ω    -20.00  15.00   0.50   20.23    --  -10.90 -77.00 -30.00   70
 13  ω     -9.00  20.00   0.50   20.23    --  -10.90 -57.00  90.00   58
 14  ω    -88.00 -43.00   0.50   20.23    --  -10.90 -77.00 -30.00   90
;
_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      -0.0517728000
_diffrn_orient_matrix_UB_12      0.0115380000
_diffrn_orient_matrix_UB_13      -0.0382188000
_diffrn_orient_matrix_UB_21      -0.0610245000
_diffrn_orient_matrix_UB_22      -0.0143480000
_diffrn_orient_matrix_UB_23      0.0189948000
_diffrn_orient_matrix_UB_31      -0.0088512000
_diffrn_orient_matrix_UB_32      0.0312588000
_diffrn_orient_matrix_UB_33      0.0228728000
_diffrn_oxdiff_digest_frames     
;
0108af41c3c4a79aa8d2268f47b2e55fd2000251cbd
;
_diffrn_oxdiff_digest_hkl        
;
0163b6043b7719698e09c01cc3456828b18b32
;
_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                3978
_reflns_number_total             4509
_reflns_odcompleteness_completeness 99.59
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         4509
_refine_ls_number_restraints     1212
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0385
_refine_ls_restrained_S_all      0.947
_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)+(0.0572P)²+1.2808P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1043
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. 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 O1 \\sim O2 \\sim O3 \\sim O4 \\sim O5
\\sim O6 \\sim O7 \\sim O8 \\sim O9 \\sim O10 \\sim S1: within 3.8A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 3.8A
3.a Ternary CH refined with riding coordinates:
 C9(H9)
3.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B)
3.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C14(H14), C24(H24), C25(H25), C27(H27), C28(H28)
3.d Idealised Me refined as rotating group:
 C16(H16B,H16A,H16C), C17(H17A,H17B,H17C), C18(H18C,H18A,H18B), C19(H19B,H19A,
 H19C), C20(H20A,H20C,H20B), C21(H21A,H21B,H21C)
;
_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 0.59832(5) 0.80328(2) 0.56990(3) 0.01982(14) Uani 1 1 d . U . . .
F1 F 0.67961(13) 0.70439(6) 0.21015(7) 0.0354(3) Uani 1 1 d . . . . .
O1 O 0.04335(14) 0.62721(8) 0.63121(9) 0.0331(4) Uani 1 1 d . U . . .
O2 O 0.11397(14) 0.68565(7) 0.47941(9) 0.0261(3) Uani 1 1 d . U . . .
O3 O 0.17257(13) 0.56998(7) 0.37187(8) 0.0223(3) Uani 1 1 d . U . . .
O4 O 0.41754(14) 0.52435(6) 0.29434(8) 0.0224(3) Uani 1 1 d . U . . .
O5 O 0.70166(14) 0.54056(7) 0.38475(8) 0.0235(3) Uani 1 1 d . U . . .
O6 O 0.69915(13) 0.65316(6) 0.79509(8) 0.0215(3) Uani 1 1 d . U . . .
O7 O 0.60936(14) 0.59141(7) 0.94023(8) 0.0248(3) Uani 1 1 d . U . . .
O8 O 0.31779(14) 0.55060(7) 0.93631(8) 0.0264(3) Uani 1 1 d . U . . .
O9 O 0.74191(14) 0.79699(7) 0.62857(8) 0.0265(3) Uani 1 1 d . U . . .
O10 O 0.52623(16) 0.86905(7) 0.55908(9) 0.0290(3) Uani 1 1 d . U . . .
C1 C 0.1765(2) 0.63419(9) 0.62510(12) 0.0205(4) Uani 1 1 d . U . . .
C2 C 0.20752(19) 0.65125(9) 0.52755(12) 0.0189(4) Uani 1 1 d . U . . .
C3 C 0.34065(19) 0.62039(9) 0.49471(11) 0.0183(4) Uani 1 1 d . U . . .
C4 C 0.31857(19) 0.58480(9) 0.41118(11) 0.0179(4) Uani 1 1 d . U . . .
C5 C 0.4419(2) 0.56040(9) 0.37451(11) 0.0184(4) Uani 1 1 d . U . . .
C6 C 0.58796(19) 0.56871(9) 0.42357(12) 0.0192(4) Uani 1 1 d . U . . .
C7 C 0.61008(19) 0.60345(9) 0.50634(11) 0.0178(4) Uani 1 1 d . U . . .
H7 H 0.707772 0.608990 0.538198 0.021 Uiso 1 1 calc R . . . .
C8 C 0.48709(19) 0.62998(9) 0.54183(11) 0.0176(4) Uani 1 1 d . U . . .
C9 C 0.51623(19) 0.67337(9) 0.62761(11) 0.0181(4) Uani 1 1 d . U . . .
H9 H 0.626527 0.674181 0.646483 0.022 Uiso 1 1 calc R . . . .
C10 C 0.45015(19) 0.64249(9) 0.70689(11) 0.0174(4) Uani 1 1 d . U . . .
C11 C 0.54998(19) 0.63301(9) 0.78894(11) 0.0187(4) Uani 1 1 d . U . . .
C12 C 0.5024(2) 0.60397(9) 0.86510(12) 0.0199(4) Uani 1 1 d . U . . .
C13 C 0.3512(2) 0.58260(9) 0.86046(12) 0.0207(4) Uani 1 1 d . U . . .
C14 C 0.2508(2) 0.59380(9) 0.78128(12) 0.0195(4) Uani 1 1 d . U . . .
H14 H 0.149600 0.581359 0.778641 0.023 Uiso 1 1 calc R . . . .
C15 C 0.29836(19) 0.62367(9) 0.70443(11) 0.0180(4) Uani 1 1 d . U . . .
C16 C 0.1205(2) 0.60127(12) 0.28576(12) 0.0314(5) Uani 1 1 d . U . . .
H16B H 0.147805 0.648824 0.288445 0.047 Uiso 1 1 calc GR . . . .
H16A H 0.012186 0.596999 0.271565 0.047 Uiso 1 1 calc GR . . . .
H16C H 0.166529 0.579046 0.239312 0.047 Uiso 1 1 calc GR . . . .
C17 C 0.4695(2) 0.55831(10) 0.21858(12) 0.0257(4) Uani 1 1 d . U . . .
H17A H 0.434458 0.533655 0.163300 0.039 Uiso 1 1 calc GR . . . .
H17B H 0.578362 0.559768 0.228711 0.039 Uiso 1 1 calc GR . . . .
H17C H 0.430116 0.604101 0.213350 0.039 Uiso 1 1 calc GR . . . .
C18 C 0.8504(2) 0.54195(10) 0.43611(13) 0.0252(4) Uani 1 1 d . U . . .
H18C H 0.883013 0.588554 0.445777 0.038 Uiso 1 1 calc GR . . . .
H18A H 0.918851 0.518157 0.403227 0.038 Uiso 1 1 calc GR . . . .
H18B H 0.849724 0.520084 0.493979 0.038 Uiso 1 1 calc GR . . . .
C19 C 0.8009(2) 0.59693(11) 0.78698(14) 0.0296(5) Uani 1 1 d . U . . .
H19B H 0.808012 0.568470 0.840226 0.044 Uiso 1 1 calc GR . . . .
H19A H 0.899575 0.614433 0.781542 0.044 Uiso 1 1 calc GR . . . .
H19C H 0.762794 0.570455 0.733772 0.044 Uiso 1 1 calc GR . . . .
C20 C 0.5935(2) 0.63107(11) 1.01917(13) 0.0323(5) Uani 1 1 d . U . . .
H20A H 0.598144 0.678855 1.004902 0.049 Uiso 1 1 calc GR . . . .
H20C H 0.674067 0.619913 1.067819 0.049 Uiso 1 1 calc GR . . . .
H20B H 0.497590 0.621056 1.037780 0.049 Uiso 1 1 calc GR . . . .
C21 C 0.1709(2) 0.52036(11) 0.93003(13) 0.0278(4) Uani 1 1 d . U . . .
H21A H 0.153966 0.490166 0.878389 0.042 Uiso 1 1 calc GR . . . .
H21B H 0.095087 0.555648 0.922802 0.042 Uiso 1 1 calc GR . . . .
H21C H 0.164767 0.494930 0.984693 0.042 Uiso 1 1 calc GR . . . .
C22 C 0.4663(2) 0.74852(9) 0.61276(12) 0.0196(4) Uani 1 1 d . U . . .
H22A H 0.446557 0.766894 0.670466 0.024 Uiso 1 1 calc R . . . .
H22B H 0.371511 0.749575 0.570570 0.024 Uiso 1 1 calc R . . . .
C23 C 0.62100(19) 0.77144(9) 0.46150(11) 0.0184(4) Uani 1 1 d . U . . .
C24 C 0.4971(2) 0.76956(10) 0.39206(12) 0.0215(4) Uani 1 1 d . U . . .
H24 H 0.402256 0.783953 0.402920 0.026 Uiso 1 1 calc R . . . .
C25 C 0.5158(2) 0.74610(10) 0.30646(12) 0.0253(4) Uani 1 1 d . U . . .
H25 H 0.434359 0.743800 0.258946 0.030 Uiso 1 1 calc R . . . .
C26 C 0.6597(2) 0.72625(10) 0.29425(12) 0.0237(4) Uani 1 1 d . U . . .
C27 C 0.7837(2) 0.72725(10) 0.36198(12) 0.0237(4) Uani 1 1 d . U . . .
H27 H 0.878462 0.713209 0.350528 0.028 Uiso 1 1 calc R . . . .
C28 C 0.7639(2) 0.74983(9) 0.44818(12) 0.0214(4) Uani 1 1 d . U . . .
H28 H 0.844911 0.750417 0.496020 0.026 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 O9 1.4361(14) . ?
S1 O10 1.4350(14) . ?
S1 C22 1.7815(17) . ?
S1 C23 1.7657(17) . ?
F1 C26 1.357(2) . ?
O1 C1 1.213(2) . ?
O2 C2 1.213(2) . ?
O3 C4 1.372(2) . ?
O3 C16 1.426(2) . ?
O4 C5 1.370(2) . ?
O4 C17 1.443(2) . ?
O5 C6 1.360(2) . ?
O5 C18 1.423(2) . ?
O6 C11 1.377(2) . ?
O6 C19 1.443(2) . ?
O7 C12 1.370(2) . ?
O7 C20 1.430(2) . ?
O8 C13 1.361(2) . ?
O8 C21 1.428(2) . ?
C1 C2 1.552(2) . ?
C1 C15 1.485(2) . ?
C2 C3 1.482(2) . ?
C3 C4 1.408(2) . ?
C3 C8 1.394(2) . ?
C4 C5 1.387(2) . ?
C5 C6 1.398(3) . ?
C6 C7 1.390(2) . ?
C7 C8 1.390(2) . ?
C8 C9 1.517(2) . ?
C9 C10 1.521(2) . ?
C9 C22 1.541(2) . ?
C10 C11 1.403(2) . ?
C10 C15 1.399(2) . ?
C11 C12 1.390(2) . ?
C12 C13 1.404(3) . ?
C13 C14 1.378(3) . ?
C14 C15 1.405(2) . ?
C23 C24 1.387(2) . ?
C23 C28 1.386(3) . ?
C24 C25 1.385(3) . ?
C25 C26 1.381(3) . ?
C26 C27 1.372(3) . ?
C27 C28 1.390(3) . ?

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
O9 S1 C22 108.01(8) . . ?
O9 S1 C23 107.59(8) . . ?
O10 S1 O9 119.06(8) . . ?
O10 S1 C22 105.54(8) . . ?
O10 S1 C23 109.12(8) . . ?
C23 S1 C22 106.91(8) . . ?
C4 O3 C16 116.32(14) . . ?
C5 O4 C17 114.41(13) . . ?
C6 O5 C18 117.45(14) . . ?
C11 O6 C19 113.03(14) . . ?
C12 O7 C20 115.00(14) . . ?
C13 O8 C21 117.07(14) . . ?
O1 C1 C2 114.52(15) . . ?
O1 C1 C15 121.89(16) . . ?
C15 C1 C2 123.52(15) . . ?
O2 C2 C1 117.42(15) . . ?
O2 C2 C3 123.03(16) . . ?
C3 C2 C1 119.32(15) . . ?
C4 C3 C2 118.86(15) . . ?
C8 C3 C2 121.15(15) . . ?
C8 C3 C4 119.85(15) . . ?
O3 C4 C3 118.05(15) . . ?
O3 C4 C5 121.32(15) . . ?
C5 C4 C3 120.39(16) . . ?
O4 C5 C4 119.38(15) . . ?
O4 C5 C6 121.23(15) . . ?
C4 C5 C6 119.21(15) . . ?
O5 C6 C5 115.42(15) . . ?
O5 C6 C7 124.10(16) . . ?
C7 C6 C5 120.48(16) . . ?
C6 C7 C8 120.42(16) . . ?
C3 C8 C9 121.25(15) . . ?
C7 C8 C3 119.57(16) . . ?
C7 C8 C9 119.02(15) . . ?
C8 C9 C10 113.01(14) . . ?
C8 C9 C22 113.93(14) . . ?
C10 C9 C22 110.50(13) . . ?
C11 C10 C9 116.92(15) . . ?
C15 C10 C9 125.19(15) . . ?
C15 C10 C11 117.89(15) . . ?
O6 C11 C10 119.63(15) . . ?
O6 C11 C12 118.63(15) . . ?
C12 C11 C10 121.74(16) . . ?
O7 C12 C11 118.14(16) . . ?
O7 C12 C13 121.82(16) . . ?
C11 C12 C13 119.76(16) . . ?
O8 C13 C12 115.49(16) . . ?
O8 C13 C14 125.48(16) . . ?
C14 C13 C12 119.01(16) . . ?
C13 C14 C15 121.26(16) . . ?
C10 C15 C1 124.71(15) . . ?
C10 C15 C14 120.24(16) . . ?
C14 C15 C1 115.04(15) . . ?
C9 C22 S1 115.55(12) . . ?
C24 C23 S1 119.55(13) . . ?
C28 C23 S1 118.52(14) . . ?
C28 C23 C24 121.92(16) . . ?
C25 C24 C23 119.52(16) . . ?
C26 C25 C24 117.54(17) . . ?
F1 C26 C25 117.95(16) . . ?
F1 C26 C27 118.06(16) . . ?
C27 C26 C25 123.99(17) . . ?
C26 C27 C28 118.23(17) . . ?
C23 C28 C27 118.78(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 1.237
_oxdiff_exptl_absorpt_empirical_full_min 0.773
####################################################################### 
# 
# 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-a
_database_code_depnum_ccdc_archive 'CCDC 2221244'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2022-11-22 deposited with the CCDC.	2023-02-23 downloaded from the CCDC.
;
_audit_creation_date             2020-12-04
_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         'C27 H25 F O9 S, C H Cl3'
_chemical_formula_sum            'C28 H26 Cl3 F O9 S'
_chemical_formula_weight         663.90
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.4568(2)
_cell_length_b                   10.0048(2)
_cell_length_c                   18.1713(4)
_cell_angle_alpha                79.068(2)
_cell_angle_beta                 81.726(2)
_cell_angle_gamma                72.665(2)
_cell_volume                     1434.70(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22513
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.9660
_cell_measurement_theta_min      2.1430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.453
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30426
_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    1.537
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35403
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.159
_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    -79.00  36.00   0.50    4.48    --   10.60 -77.00  60.00  230
  2  ω    -79.00  35.00   0.50    4.48    --   10.60 -68.00 -84.22  228
  3  ω    -17.00 100.00   0.50    4.48    --   10.60  82.00 -60.00  234
  4  ω    -17.00 100.00   0.50    4.48    --   10.60  82.00 150.00  234
  5  ω    -20.00 100.00   0.50    4.48    --   10.60  57.00-120.00  240
  6  ω    -17.00 100.00   0.50    4.48    --   10.60  82.00  90.00  234
  7  ω    -79.00  36.00   0.50    4.48    --   10.60 -76.00  11.45  230
  8  ω    -15.00 100.00   0.50    4.48    --   10.60  77.00-150.00  230
  9  ω   -100.00  17.00   0.50    4.48    --  -10.90 -82.00 120.00  234
 10  ω   -100.00  17.00   0.50    4.48    --  -10.90 -82.00   0.00  234
 11  ω   -100.00  17.00   0.50    4.48    --  -10.90 -82.00-120.00  234
 12  ω   -100.00  15.00   0.50    4.48    --  -10.90 -77.00 -60.00  230
 13  ω    -79.00 -32.00   0.50    4.48    --   10.60 -77.00 120.00   94
 14  ω    -38.00  79.00   0.50    4.48    --  -10.90  82.00-180.00  234
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0533532000
_diffrn_orient_matrix_UB_12      -0.0658144000
_diffrn_orient_matrix_UB_13      0.0151779000
_diffrn_orient_matrix_UB_21      -0.0087703000
_diffrn_orient_matrix_UB_22      0.0244193000
_diffrn_orient_matrix_UB_23      0.0349536000
_diffrn_orient_matrix_UB_31      -0.0697445000
_diffrn_orient_matrix_UB_32      -0.0269176000
_diffrn_orient_matrix_UB_33      0.0119265000
_diffrn_oxdiff_digest_frames     
;
019f71c277a9bb1086302060c690bd18fa000259416
;
_diffrn_oxdiff_digest_hkl        
;
0181ae7013976170e5fb1cfa6ed8de7136ace7
;
_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                4445
_reflns_number_total             5016
_reflns_odcompleteness_completeness 99.37
_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         0.925
_refine_diff_density_min         -1.150
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         5016
_refine_ls_number_restraints     1380
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0592
_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     
'w=1/[σ²(Fo²)+(0.1107P)²+1.9535P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1747
_refine_ls_wR_factor_ref         0.1797
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl2-C28 \\sim Cl5-C29
 with sigma of 0.02
 Cl3-C28 \\sim Cl6-C29
 with sigma of 0.02
 Cl1-C28 \\sim Cl4-C29
 with sigma of 0.02
 Cl2-Cl3 \\sim Cl5-Cl6
 with sigma of 0.04
 Cl2-Cl1 \\sim Cl5-Cl4
 with sigma of 0.04
 Cl3-Cl1 \\sim Cl6-Cl4
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim O1 \\sim O2 \\sim O3 \\sim O4
\\sim O5 \\sim O6 \\sim O7 \\sim O8 \\sim O9 \\sim S1 \\sim Cl1 \\sim Cl2 \\sim
Cl3 \\sim Cl4 \\sim Cl5 \\sim Cl6 \\sim F1: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Others
 Sof(Cl4)=Sof(Cl5)=Sof(Cl6)=Sof(C29)=Sof(H29)=1-FVAR(1)
 Sof(Cl1)=Sof(Cl2)=Sof(Cl3)=Sof(C28)=Sof(H28)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C9(H9), C28(H28), C29(H29)
5.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B)
5.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C11(H11), C14(H14), C23(H23), C24(H24), C26(H26), C27(H27)
5.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C)
;
_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 0.65871(8) 0.08976(7) 0.40656(4) 0.0180(2) Uani 1 1 d . U . . .
F1 F 1.0355(3) 0.2317(4) 0.12270(13) 0.0731(8) Uani 1 1 d . U . . .
O1 O 0.1189(3) 0.6439(2) 0.27442(12) 0.0281(5) Uani 1 1 d . U . . .
O2 O 0.4638(3) 0.5194(2) 0.26453(12) 0.0269(5) Uani 1 1 d . U . . .
O3 O 0.4402(3) 0.4358(2) 0.11778(11) 0.0249(5) Uani 1 1 d . U . . .
O4 O 0.5086(3) 0.1819(2) 0.06389(11) 0.0255(5) Uani 1 1 d . U . . .
O5 O 0.4567(3) -0.0482(2) 0.15580(11) 0.0259(5) Uani 1 1 d . U . . .
O6 O -0.1725(2) 0.2957(2) 0.55496(10) 0.0202(4) Uani 1 1 d . U . . .
O7 O -0.3199(2) 0.5289(2) 0.47238(11) 0.0232(4) Uani 1 1 d . U . . .
O8 O 0.7524(2) 0.1000(2) 0.46465(11) 0.0243(5) Uani 1 1 d . U . . .
O9 O 0.6252(3) -0.0428(2) 0.40679(12) 0.0247(5) Uani 1 1 d . U . . .
C1 C 0.1820(3) 0.5225(3) 0.30341(15) 0.0191(6) Uani 1 1 d . U . . .
C2 C 0.3601(4) 0.4559(3) 0.27102(15) 0.0199(6) Uani 1 1 d . U . . .
C3 C 0.3871(3) 0.3203(3) 0.24262(15) 0.0179(5) Uani 1 1 d . U . . .
C4 C 0.4325(3) 0.3138(3) 0.16586(15) 0.0196(6) Uani 1 1 d . U . . .
C5 C 0.4557(3) 0.1887(3) 0.13820(15) 0.0199(6) Uani 1 1 d . U . . .
C6 C 0.4303(3) 0.0696(3) 0.18781(15) 0.0201(6) Uani 1 1 d . U . . .
C7 C 0.3837(3) 0.0772(3) 0.26390(15) 0.0182(5) Uani 1 1 d . U . . .
H7 H 0.366937 -0.002229 0.296368 0.022 Uiso 1 1 calc R . . . .
C8 C 0.3621(3) 0.2019(3) 0.29186(15) 0.0172(5) Uani 1 1 d . U . . .
C9 C 0.3242(3) 0.2031(3) 0.37598(14) 0.0172(5) Uani 1 1 d . U . . .
H9 H 0.313824 0.108335 0.397878 0.021 Uiso 1 1 calc R . . . .
C10 C 0.1604(3) 0.3065(3) 0.40019(14) 0.0163(5) Uani 1 1 d . U . . .
C11 C 0.0713(3) 0.2555(3) 0.46492(14) 0.0171(5) Uani 1 1 d . U . . .
H11 H 0.116776 0.165494 0.490819 0.021 Uiso 1 1 calc R . . . .
C12 C -0.0834(3) 0.3357(3) 0.49142(15) 0.0176(5) Uani 1 1 d . U . . .
C13 C -0.1595(3) 0.4666(3) 0.44877(15) 0.0185(5) Uani 1 1 d . U . . .
C14 C -0.0687(3) 0.5208(3) 0.38755(15) 0.0189(6) Uani 1 1 d . U . . .
H14 H -0.115619 0.610141 0.361282 0.023 Uiso 1 1 calc R . . . .
C15 C 0.0932(3) 0.4444(3) 0.36375(15) 0.0177(5) Uani 1 1 d . U . . .
C16 C 0.6047(4) 0.4455(4) 0.09067(19) 0.0342(7) Uani 1 1 d . U . . .
H16A H 0.598863 0.521532 0.049132 0.051 Uiso 1 1 calc GR . . . .
H16B H 0.669874 0.357978 0.074374 0.051 Uiso 1 1 calc GR . . . .
H16C H 0.655598 0.463439 0.130335 0.051 Uiso 1 1 calc GR . . . .
C17 C 0.3842(4) 0.1796(4) 0.01893(16) 0.0312(7) Uani 1 1 d . U . . .
H17A H 0.432960 0.169339 -0.031493 0.047 Uiso 1 1 calc GR . . . .
H17B H 0.296594 0.266653 0.018192 0.047 Uiso 1 1 calc GR . . . .
H17C H 0.339657 0.101372 0.039876 0.047 Uiso 1 1 calc GR . . . .
C18 C 0.4217(5) -0.1700(3) 0.20199(18) 0.0372(8) Uani 1 1 d . U . . .
H18A H 0.438537 -0.243216 0.171996 0.056 Uiso 1 1 calc GR . . . .
H18B H 0.308316 -0.145419 0.223586 0.056 Uiso 1 1 calc GR . . . .
H18C H 0.494690 -0.203247 0.241495 0.056 Uiso 1 1 calc GR . . . .
C19 C -0.0976(4) 0.1643(3) 0.60023(16) 0.0226(6) Uani 1 1 d . U . . .
H19A H -0.077844 0.088127 0.571948 0.034 Uiso 1 1 calc GR . . . .
H19B H -0.170751 0.149377 0.644610 0.034 Uiso 1 1 calc GR . . . .
H19C H 0.006139 0.167410 0.614492 0.034 Uiso 1 1 calc GR . . . .
C20 C -0.4145(4) 0.6327(3) 0.41730(17) 0.0242(6) Uani 1 1 d . U . . .
H20A H -0.405146 0.592939 0.372233 0.036 Uiso 1 1 calc GR . . . .
H20B H -0.372390 0.714203 0.406029 0.036 Uiso 1 1 calc GR . . . .
H20C H -0.529207 0.660478 0.436795 0.036 Uiso 1 1 calc GR . . . .
C21 C 0.4657(3) 0.2231(3) 0.41416(15) 0.0184(5) Uani 1 1 d . U . . .
H21A H 0.429560 0.226049 0.467116 0.022 Uiso 1 1 calc R . . . .
H21B H 0.483881 0.314191 0.392206 0.022 Uiso 1 1 calc R . . . .
C22 C 0.7663(3) 0.1348(3) 0.31918(16) 0.0217(6) Uani 1 1 d . U . . .
C23 C 0.8284(4) 0.2506(4) 0.30917(18) 0.0319(7) Uani 1 1 d . U . . .
H23 H 0.808999 0.305802 0.347078 0.038 Uiso 1 1 calc R . . . .
C24 C 0.9206(5) 0.2840(5) 0.2415(2) 0.0431(8) Uani 1 1 d . U . . .
H24 H 0.962487 0.362195 0.233272 0.052 Uiso 1 1 calc R . . . .
C25 C 0.9475(4) 0.1990(5) 0.1881(2) 0.0441(9) Uani 1 1 d . U . . .
C26 C 0.8886(5) 0.0835(5) 0.1968(2) 0.0448(9) Uani 1 1 d . U . . .
H26 H 0.909966 0.028446 0.158702 0.054 Uiso 1 1 calc R . . . .
C27 C 0.7960(4) 0.0496(4) 0.26373(17) 0.0302(7) Uani 1 1 d . U . . .
H27 H 0.754738 -0.028864 0.271222 0.036 Uiso 1 1 calc R . . . .
Cl1 Cl -0.1670(2) 0.8096(4) 0.12301(15) 0.0844(10) Uani 0.713(5) 1 d D U P A 1
Cl2 Cl 0.1516(4) 0.8128(2) 0.04540(11) 0.0557(6) Uani 0.713(5) 1 d D U P A 1
Cl3 Cl 0.0444(7) 0.5601(5) 0.0798(2) 0.0815(11) Uani 0.713(5) 1 d D U P A 1
C28 C 0.0476(7) 0.7029(6) 0.1042(3) 0.0513(13) Uani 0.713(5) 1 d D U P A 1
H28 H 0.097826 0.676938 0.152119 0.062 Uiso 0.713(5) 1 calc R . P A 1
Cl4 Cl 0.0421(17) 0.5586(13) 0.0529(5) 0.074(2) Uani 0.287(5) 1 d D U P A 2
Cl5 Cl 0.0671(10) 0.8497(7) 0.0370(3) 0.0707(16) Uani 0.287(5) 1 d D U P A 2
Cl6 Cl -0.1358(8) 0.7030(9) 0.1426(3) 0.0875(17) Uani 0.287(5) 1 d D U P A 2
C29 C -0.065(2) 0.7434(17) 0.0573(10) 0.096(3) Uani 0.287(5) 1 d D U P A 2
H29 H -0.154723 0.777667 0.024113 0.115 Uiso 0.287(5) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O8 1.443(2) . ?
S1 O9 1.436(2) . ?
S1 C21 1.781(3) . ?
S1 C22 1.763(3) . ?
F1 C25 1.348(4) . ?
O1 C1 1.221(3) . ?
O2 C2 1.209(3) . ?
O3 C4 1.372(3) . ?
O3 C16 1.433(4) . ?
O4 C5 1.368(3) . ?
O4 C17 1.429(4) . ?
O5 C6 1.357(3) . ?
O5 C18 1.426(4) . ?
O6 C12 1.347(3) . ?
O6 C19 1.432(3) . ?
O7 C13 1.357(3) . ?
O7 C20 1.436(3) . ?
C1 C2 1.534(4) . ?
C1 C15 1.471(4) . ?
C2 C3 1.485(4) . ?
C3 C4 1.401(4) . ?
C3 C8 1.393(4) . ?
C4 C5 1.387(4) . ?
C5 C6 1.402(4) . ?
C6 C7 1.392(4) . ?
C7 C8 1.388(4) . ?
C8 C9 1.517(4) . ?
C9 C10 1.525(4) . ?
C9 C21 1.546(4) . ?
C10 C11 1.400(4) . ?
C10 C15 1.400(4) . ?
C11 C12 1.388(4) . ?
C12 C13 1.409(4) . ?
C13 C14 1.377(4) . ?
C14 C15 1.406(4) . ?
C22 C23 1.381(4) . ?
C22 C27 1.389(4) . ?
C23 C24 1.398(5) . ?
C24 C25 1.361(6) . ?
C25 C26 1.363(6) . ?
C26 C27 1.391(5) . ?
Cl1 C28 1.832(7) . ?
Cl2 C28 1.728(6) . ?
Cl3 C28 1.584(8) . ?
Cl4 Cl6 2.428(12) . ?
Cl4 C29 1.811(17) . ?
Cl5 C29 1.716(16) . ?
Cl6 C29 1.603(16) . ?

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
O8 S1 C21 105.99(12) . . ?
O8 S1 C22 107.35(13) . . ?
O9 S1 O8 118.41(12) . . ?
O9 S1 C21 108.58(13) . . ?
O9 S1 C22 108.28(13) . . ?
C22 S1 C21 107.80(13) . . ?
C4 O3 C16 115.2(2) . . ?
C5 O4 C17 114.8(2) . . ?
C6 O5 C18 117.8(2) . . ?
C12 O6 C19 117.3(2) . . ?
C13 O7 C20 115.8(2) . . ?
O1 C1 C2 115.0(2) . . ?
O1 C1 C15 122.7(3) . . ?
C15 C1 C2 122.3(2) . . ?
O2 C2 C1 119.8(2) . . ?
O2 C2 C3 124.3(3) . . ?
C3 C2 C1 115.6(2) . . ?
C4 C3 C2 119.6(2) . . ?
C8 C3 C2 119.9(2) . . ?
C8 C3 C4 120.4(2) . . ?
O3 C4 C3 118.9(2) . . ?
O3 C4 C5 120.5(2) . . ?
C5 C4 C3 120.3(2) . . ?
O4 C5 C4 119.6(2) . . ?
O4 C5 C6 121.2(2) . . ?
C4 C5 C6 119.1(2) . . ?
O5 C6 C5 115.0(2) . . ?
O5 C6 C7 124.8(2) . . ?
C7 C6 C5 120.2(3) . . ?
C8 C7 C6 120.8(2) . . ?
C3 C8 C9 121.5(2) . . ?
C7 C8 C3 119.1(2) . . ?
C7 C8 C9 119.2(2) . . ?
C8 C9 C10 115.6(2) . . ?
C8 C9 C21 114.0(2) . . ?
C10 C9 C21 109.0(2) . . ?
C11 C10 C9 115.4(2) . . ?
C15 C10 C9 126.2(2) . . ?
C15 C10 C11 118.4(2) . . ?
C12 C11 C10 121.6(2) . . ?
O6 C12 C11 124.7(2) . . ?
O6 C12 C13 115.9(2) . . ?
C11 C12 C13 119.4(2) . . ?
O7 C13 C12 115.9(2) . . ?
O7 C13 C14 125.3(2) . . ?
C14 C13 C12 118.8(2) . . ?
C13 C14 C15 121.6(2) . . ?
C10 C15 C1 125.2(2) . . ?
C10 C15 C14 119.4(2) . . ?
C14 C15 C1 115.3(2) . . ?
C9 C21 S1 115.15(19) . . ?
C23 C22 S1 118.6(2) . . ?
C23 C22 C27 121.2(3) . . ?
C27 C22 S1 120.1(2) . . ?
C22 C23 C24 119.4(3) . . ?
C25 C24 C23 118.1(4) . . ?
F1 C25 C24 118.2(4) . . ?
F1 C25 C26 118.2(4) . . ?
C24 C25 C26 123.6(3) . . ?
C25 C26 C27 118.8(3) . . ?
C22 C27 C26 118.9(3) . . ?
Cl2 C28 Cl1 107.0(3) . . ?
Cl3 C28 Cl1 108.7(4) . . ?
Cl3 C28 Cl2 119.8(4) . . ?
C29 Cl4 Cl6 41.3(6) . . ?
C29 Cl6 Cl4 48.2(6) . . ?
Cl5 C29 Cl4 112.9(11) . . ?
Cl6 C29 Cl4 90.5(9) . . ?
Cl6 C29 Cl5 120.0(12) . . ?

_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 1.957
_oxdiff_exptl_absorpt_empirical_full_min 0.464
####################################################################### 
# 
# 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-d
_database_code_depnum_ccdc_archive 'CCDC 2221247'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2022-11-22 deposited with the CCDC.	2023-02-23 downloaded from the CCDC.
;
_audit_creation_date             2020-09-13
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H26 O8 S'
_chemical_formula_sum            'C27 H26 O8 S'
_chemical_formula_weight         510.54
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.4581(2)
_cell_length_b                   12.4673(3)
_cell_length_c                   13.9001(3)
_cell_angle_alpha                114.802(2)
_cell_angle_beta                 99.369(2)
_cell_angle_gamma                91.662(2)
_cell_volume                     1305.04(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18628
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.9880
_cell_measurement_theta_min      2.4480
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76780
_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    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28967
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.024
_diffrn_reflns_theta_min         2.455
_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 0.956
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00 100.00   0.50    9.21    --   10.60  57.00   0.00  240
  2  ω    -17.00 100.00   0.50    9.21    --   10.60  82.00 -90.00  234
  3  ω    -17.00 100.00   0.50    9.21    --   10.60  82.00  90.00  234
  4  ω    -17.00 100.00   0.50    9.21    --   10.60  82.00   0.00  234
  5  ω    -17.00 100.00   0.50    9.21    --   10.60  82.00-150.00  234
  6  ω    -17.00 100.00   0.50    9.21    --   10.60  82.00  60.00  234
  7  ω    -79.00  37.00   0.50    9.21    --   10.60 -80.00 134.87  232
  8  ω    -79.00  37.00   0.50    9.21    --   10.60 -79.00  43.16  232
  9  ω    -17.00 100.00   0.50    9.21    --   10.60  82.00-180.00  234
 10  ω    -67.00  40.00   0.50    9.21    --   10.60 -57.00  60.00  214
 11  ω    -67.00 -23.00   0.50    9.21    --   10.60 -77.00-180.00   88
 12  ω     -7.00  36.00   0.50    9.21    --   10.60 -77.00-180.00   86
 13  ω    -12.00  13.00   0.50    9.21    --  -10.90 -82.00-180.00   50
 14  ω    -77.00 -51.00   0.50    9.21    --  -10.90 -38.00  60.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0683198000
_diffrn_orient_matrix_UB_12      -0.0374097000
_diffrn_orient_matrix_UB_13      -0.0371262000
_diffrn_orient_matrix_UB_21      0.0485993000
_diffrn_orient_matrix_UB_22      -0.0253898000
_diffrn_orient_matrix_UB_23      -0.0392957000
_diffrn_orient_matrix_UB_31      0.0167579000
_diffrn_orient_matrix_UB_32      -0.0439403000
_diffrn_orient_matrix_UB_33      0.0189589000
_diffrn_oxdiff_digest_frames     
;
01b09ebd08ef877338a7c38cb5ae083bfd00025e8ef
;
_diffrn_oxdiff_digest_hkl        
;
01742a89d73a2c9af63c32ebc8a35b5eea6183
;
_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                4616
_reflns_number_total             5453
_reflns_odcompleteness_completeness 99.40
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.56a (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         0.495
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         5453
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0418
_refine_ls_restrained_S_all      1.092
_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)+(0.0637P)²+0.4157P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1220
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C7(H7), C11(H11), C19(H19), C20(H20), C22(H22), C23(H23)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C)
;
_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 0.50405(5) 0.49117(3) 0.83781(3) 0.01957(12) Uani 1 1 d . . . . .
O1 O 0.79648(13) 0.35818(10) 0.56225(10) 0.0239(3) Uani 1 1 d . . . . .
O2 O 0.61896(14) 0.30801(12) 0.36183(10) 0.0286(3) Uani 1 1 d . . . . .
O3 O 0.05963(14) 0.33485(11) 0.22725(9) 0.0246(3) Uani 1 1 d . . . . .
O4 O 0.83505(13) 0.11178(10) 0.52171(9) 0.0194(3) Uani 1 1 d . . . . .
O5 O 0.75244(13) -0.03981(10) 0.60762(9) 0.0210(3) Uani 1 1 d . . . . .
O6 O 0.48292(14) -0.01588(10) 0.69459(10) 0.0228(3) Uani 1 1 d . . . . .
O7 O 0.54803(15) 0.61748(10) 0.89290(10) 0.0277(3) Uani 1 1 d . . . . .
O8 O 0.36778(14) 0.44046(11) 0.86060(9) 0.0257(3) Uani 1 1 d . . . . .
C1 C 0.66449(18) 0.30149(14) 0.52955(13) 0.0177(3) Uani 1 1 d . . . . .
C2 C 0.55302(19) 0.31070(14) 0.43458(13) 0.0187(3) Uani 1 1 d . . . . .
C3 C 0.37839(19) 0.32210(13) 0.43068(13) 0.0170(3) Uani 1 1 d . . . . .
C4 C 0.29361(19) 0.32454(13) 0.33684(13) 0.0183(3) Uani 1 1 d . . . . .
H4 H 0.347876 0.317210 0.281687 0.022 Uiso 1 1 calc R . . . .
C5 C 0.13094(19) 0.33758(14) 0.32392(13) 0.0186(3) Uani 1 1 d . . . . .
C6 C 0.04935(19) 0.35023(14) 0.40656(13) 0.0197(3) Uani 1 1 d . . . . .
H6 H -0.059878 0.359989 0.399423 0.024 Uiso 1 1 calc R . . . .
C7 C 0.13406(19) 0.34802(14) 0.49993(13) 0.0182(3) Uani 1 1 d . . . . .
H7 H 0.079126 0.356978 0.555159 0.022 Uiso 1 1 calc R . . . .
C8 C 0.29693(18) 0.33307(13) 0.51485(12) 0.0161(3) Uani 1 1 d . . . . .
C9 C 0.37205(18) 0.33408(13) 0.62264(12) 0.0159(3) Uani 1 1 d . . . . .
H9 H 0.281781 0.325702 0.656018 0.019 Uiso 1 1 calc R . . . .
C10 C 0.47087(18) 0.23210(13) 0.61534(12) 0.0158(3) Uani 1 1 d . . . . .
C11 C 0.42740(18) 0.15590(13) 0.65848(12) 0.0166(3) Uani 1 1 d . . . . .
H11 H 0.335029 0.165495 0.688241 0.020 Uiso 1 1 calc R . . . .
C12 C 0.52010(19) 0.06548(13) 0.65778(12) 0.0174(3) Uani 1 1 d . . . . .
C13 C 0.66165(19) 0.05216(13) 0.61505(12) 0.0171(3) Uani 1 1 d . . . . .
C14 C 0.70592(18) 0.12870(14) 0.57303(12) 0.0167(3) Uani 1 1 d . . . . .
C15 C 0.61027(18) 0.21840(13) 0.57187(12) 0.0160(3) Uani 1 1 d . . . . .
C16 C -0.1049(2) 0.35881(19) 0.21610(15) 0.0313(4) Uani 1 1 d . . . . .
H16A H -0.170998 0.297583 0.220265 0.047 Uiso 1 1 calc GR . . . .
H16B H -0.139011 0.360664 0.147532 0.047 Uiso 1 1 calc GR . . . .
H16C H -0.115168 0.434290 0.273029 0.047 Uiso 1 1 calc GR . . . .
C17 C 0.46381(19) 0.45740(14) 0.69750(13) 0.0179(3) Uani 1 1 d . . . . .
H17A H 0.401664 0.517381 0.687518 0.022 Uiso 1 1 calc R . . . .
H17B H 0.565560 0.462824 0.675311 0.022 Uiso 1 1 calc R . . . .
C18 C 0.67379(19) 0.41976(14) 0.85933(12) 0.0193(3) Uani 1 1 d . . . . .
C19 C 0.8202(2) 0.45481(15) 0.84275(13) 0.0235(4) Uani 1 1 d . . . . .
H19 H 0.827697 0.513038 0.817917 0.028 Uiso 1 1 calc R . . . .
C20 C 0.9550(2) 0.40195(15) 0.86366(14) 0.0261(4) Uani 1 1 d . . . . .
H20 H 1.053384 0.424950 0.852409 0.031 Uiso 1 1 calc R . . . .
C21 C 0.9461(2) 0.31546(15) 0.90102(14) 0.0267(4) Uani 1 1 d . . . . .
C22 C 0.7976(2) 0.28179(15) 0.91695(13) 0.0260(4) Uani 1 1 d . . . . .
H22 H 0.790040 0.223481 0.941679 0.031 Uiso 1 1 calc R . . . .
C23 C 0.6612(2) 0.33336(15) 0.89671(13) 0.0226(4) Uani 1 1 d . . . . .
H23 H 0.562728 0.310501 0.907981 0.027 Uiso 1 1 calc R . . . .
C24 C 1.0950(2) 0.26053(18) 0.92530(17) 0.0390(5) Uani 1 1 d . . . . .
H24A H 1.188227 0.303599 0.921912 0.059 Uiso 1 1 calc GR . . . .
H24B H 1.086439 0.179165 0.873133 0.059 Uiso 1 1 calc GR . . . .
H24C H 1.105011 0.263852 0.996324 0.059 Uiso 1 1 calc GR . . . .
C25 C 0.3396(2) -0.00603(16) 0.73881(15) 0.0276(4) Uani 1 1 d . . . . .
H25A H 0.324684 -0.069926 0.758950 0.041 Uiso 1 1 calc GR . . . .
H25B H 0.248466 -0.010129 0.685743 0.041 Uiso 1 1 calc GR . . . .
H25C H 0.349492 0.068571 0.801383 0.041 Uiso 1 1 calc GR . . . .
C26 C 0.8312(2) -0.03515(16) 0.70923(14) 0.0262(4) Uani 1 1 d . . . . .
H26A H 0.909897 -0.091007 0.697145 0.039 Uiso 1 1 calc GR . . . .
H26B H 0.752733 -0.054874 0.743626 0.039 Uiso 1 1 calc GR . . . .
H26C H 0.883498 0.043524 0.754818 0.039 Uiso 1 1 calc GR . . . .
C27 C 0.98969(19) 0.14090(15) 0.59175(14) 0.0233(4) Uani 1 1 d . . . . .
H27A H 0.998286 0.221231 0.646032 0.035 Uiso 1 1 calc GR . . . .
H27B H 1.072730 0.133120 0.550406 0.035 Uiso 1 1 calc GR . . . .
H27C H 1.001695 0.087854 0.625756 0.035 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 O7 1.4375(12) . ?
S1 O8 1.4398(12) . ?
S1 C17 1.7842(16) . ?
S1 C18 1.7610(16) . ?
O1 C1 1.2132(19) . ?
O2 C2 1.2211(19) . ?
O3 C5 1.3665(19) . ?
O3 C16 1.429(2) . ?
O4 C14 1.3737(18) . ?
O4 C27 1.4324(19) . ?
O5 C13 1.3756(18) . ?
O5 C26 1.437(2) . ?
O6 C12 1.3633(19) . ?
O6 C25 1.432(2) . ?
C1 C2 1.540(2) . ?
C1 C15 1.484(2) . ?
C2 C3 1.482(2) . ?
C3 C4 1.395(2) . ?
C3 C8 1.413(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(2) . ?
C5 C6 1.390(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.388(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.389(2) . ?
C8 C9 1.524(2) . ?
C9 H9 0.9800 . ?
C9 C10 1.519(2) . ?
C9 C17 1.541(2) . ?
C10 C11 1.388(2) . ?
C10 C15 1.393(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.389(2) . ?
C12 C13 1.405(2) . ?
C13 C14 1.382(2) . ?
C14 C15 1.403(2) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.387(2) . ?
C18 C23 1.387(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.384(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.384(3) . ?
C21 C22 1.393(3) . ?
C21 C24 1.508(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.383(2) . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 S1 O8 119.02(7) . . ?
O7 S1 C17 105.35(7) . . ?
O7 S1 C18 108.51(8) . . ?
O8 S1 C17 107.90(7) . . ?
O8 S1 C18 108.89(8) . . ?
C18 S1 C17 106.48(7) . . ?
C5 O3 C16 117.04(13) . . ?
C14 O4 C27 114.87(12) . . ?
C13 O5 C26 115.03(12) . . ?
C12 O6 C25 117.59(13) . . ?
O1 C1 C2 117.97(14) . . ?
O1 C1 C15 123.13(15) . . ?
C15 C1 C2 118.78(13) . . ?
O2 C2 C1 115.08(14) . . ?
O2 C2 C3 121.89(15) . . ?
C3 C2 C1 123.04(13) . . ?
C4 C3 C2 115.70(14) . . ?
C4 C3 C8 119.62(14) . . ?
C8 C3 C2 124.66(14) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.55(15) . . ?
C5 C4 H4 119.2 . . ?
O3 C5 C4 116.34(14) . . ?
O3 C5 C6 124.04(14) . . ?
C4 C5 C6 119.61(15) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 C5 118.72(14) . . ?
C7 C6 H6 120.6 . . ?
C6 C7 H7 118.4 . . ?
C6 C7 C8 123.16(15) . . ?
C8 C7 H7 118.4 . . ?
C3 C8 C9 126.14(14) . . ?
C7 C8 C3 117.32(14) . . ?
C7 C8 C9 116.51(13) . . ?
C8 C9 H9 106.0 . . ?
C8 C9 C17 109.25(12) . . ?
C10 C9 C8 115.39(12) . . ?
C10 C9 H9 106.0 . . ?
C10 C9 C17 113.38(12) . . ?
C17 C9 H9 106.0 . . ?
C11 C10 C9 119.59(13) . . ?
C11 C10 C15 119.49(14) . . ?
C15 C10 C9 120.81(14) . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.85(14) . . ?
C12 C11 H11 119.6 . . ?
O6 C12 C11 124.64(14) . . ?
O6 C12 C13 115.52(14) . . ?
C11 C12 C13 119.83(14) . . ?
O5 C13 C12 121.72(14) . . ?
O5 C13 C14 118.78(14) . . ?
C14 C13 C12 119.37(14) . . ?
O4 C14 C13 121.00(14) . . ?
O4 C14 C15 118.04(14) . . ?
C13 C14 C15 120.65(14) . . ?
C10 C15 C1 121.00(13) . . ?
C10 C15 C14 119.79(14) . . ?
C14 C15 C1 119.13(13) . . ?
O3 C16 H16A 109.5 . . ?
O3 C16 H16B 109.5 . . ?
O3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
S1 C17 H17A 108.5 . . ?
S1 C17 H17B 108.5 . . ?
C9 C17 S1 115.19(11) . . ?
C9 C17 H17A 108.5 . . ?
C9 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C19 C18 S1 119.07(13) . . ?
C23 C18 S1 119.86(13) . . ?
C23 C18 C19 121.01(15) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.10(17) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.17(17) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C22 118.60(16) . . ?
C20 C21 C24 120.37(17) . . ?
C22 C21 C24 121.02(18) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.32(17) . . ?
C23 C22 H22 119.3 . . ?
C18 C23 H23 120.6 . . ?
C22 C23 C18 118.79(16) . . ?
C22 C23 H23 120.6 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O6 C25 H25A 109.5 . . ?
O6 C25 H25B 109.5 . . ?
O6 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O5 C26 H26A 109.5 . . ?
O5 C26 H26B 109.5 . . ?
O5 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O4 C27 H27A 109.5 . . ?
O4 C27 H27B 109.5 . . ?
O4 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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 C18 C19 C20 177.52(13) . . . . ?
S1 C18 C23 C22 -177.54(12) . . . . ?
O1 C1 C2 O2 42.6(2) . . . . ?
O1 C1 C2 C3 -137.35(15) . . . . ?
O1 C1 C15 C10 122.99(17) . . . . ?
O1 C1 C15 C14 -53.7(2) . . . . ?
O2 C2 C3 C4 2.6(2) . . . . ?
O2 C2 C3 C8 -175.92(15) . . . . ?
O3 C5 C6 C7 178.01(14) . . . . ?
O4 C14 C15 C1 -8.5(2) . . . . ?
O4 C14 C15 C10 174.83(13) . . . . ?
O5 C13 C14 O4 2.0(2) . . . . ?
O5 C13 C14 C15 175.38(13) . . . . ?
O6 C12 C13 O5 2.3(2) . . . . ?
O6 C12 C13 C14 178.13(13) . . . . ?
O7 S1 C17 C9 -164.67(11) . . . . ?
O7 S1 C18 C19 -48.73(15) . . . . ?
O7 S1 C18 C23 128.57(13) . . . . ?
O8 S1 C17 C9 -36.56(13) . . . . ?
O8 S1 C18 C19 -179.67(12) . . . . ?
O8 S1 C18 C23 -2.37(15) . . . . ?
C1 C2 C3 C4 -177.48(14) . . . . ?
C1 C2 C3 C8 4.0(2) . . . . ?
C2 C1 C15 C10 -61.11(19) . . . . ?
C2 C1 C15 C14 122.25(15) . . . . ?
C2 C3 C4 C5 -178.50(14) . . . . ?
C2 C3 C8 C7 177.33(14) . . . . ?
C2 C3 C8 C9 -0.6(2) . . . . ?
C3 C4 C5 O3 -177.95(14) . . . . ?
C3 C4 C5 C6 0.9(2) . . . . ?
C3 C8 C9 C10 -51.2(2) . . . . ?
C3 C8 C9 C17 77.90(18) . . . . ?
C4 C3 C8 C7 -1.1(2) . . . . ?
C4 C3 C8 C9 -178.98(14) . . . . ?
C4 C5 C6 C7 -0.7(2) . . . . ?
C5 C6 C7 C8 -0.4(2) . . . . ?
C6 C7 C8 C3 1.3(2) . . . . ?
C6 C7 C8 C9 179.36(14) . . . . ?
C7 C8 C9 C10 130.87(15) . . . . ?
C7 C8 C9 C17 -100.00(15) . . . . ?
C8 C3 C4 C5 0.1(2) . . . . ?
C8 C9 C10 C11 -120.54(15) . . . . ?
C8 C9 C10 C15 63.45(19) . . . . ?
C8 C9 C17 S1 160.87(10) . . . . ?
C9 C10 C11 C12 -176.77(14) . . . . ?
C9 C10 C15 C1 -1.2(2) . . . . ?
C9 C10 C15 C14 175.42(14) . . . . ?
C10 C9 C17 S1 -68.91(15) . . . . ?
C10 C11 C12 O6 -177.37(14) . . . . ?
C10 C11 C12 C13 1.4(2) . . . . ?
C11 C10 C15 C1 -177.22(14) . . . . ?
C11 C10 C15 C14 -0.6(2) . . . . ?
C11 C12 C13 O5 -176.55(13) . . . . ?
C11 C12 C13 C14 -0.7(2) . . . . ?
C12 C13 C14 O4 -173.97(13) . . . . ?
C12 C13 C14 C15 -0.6(2) . . . . ?
C13 C14 C15 C1 177.92(14) . . . . ?
C13 C14 C15 C10 1.2(2) . . . . ?
C15 C1 C2 O2 -133.50(15) . . . . ?
C15 C1 C2 C3 46.5(2) . . . . ?
C15 C10 C11 C12 -0.7(2) . . . . ?
C16 O3 C5 C4 -174.55(15) . . . . ?
C16 O3 C5 C6 6.7(2) . . . . ?
C17 S1 C18 C19 64.23(15) . . . . ?
C17 S1 C18 C23 -118.47(13) . . . . ?
C17 C9 C10 C11 112.40(15) . . . . ?
C17 C9 C10 C15 -63.61(18) . . . . ?
C18 S1 C17 C9 80.21(12) . . . . ?
C18 C19 C20 C21 -0.2(3) . . . . ?
C19 C18 C23 C22 -0.3(2) . . . . ?
C19 C20 C21 C22 0.3(3) . . . . ?
C19 C20 C21 C24 -178.86(16) . . . . ?
C20 C21 C22 C23 -0.3(2) . . . . ?
C21 C22 C23 C18 0.3(2) . . . . ?
C23 C18 C19 C20 0.2(2) . . . . ?
C24 C21 C22 C23 178.81(16) . . . . ?
C25 O6 C12 C11 -1.2(2) . . . . ?
C25 O6 C12 C13 -179.94(14) . . . . ?
C26 O5 C13 C12 -67.43(19) . . . . ?
C26 O5 C13 C14 116.71(16) . . . . ?
C27 O4 C14 C13 -73.50(18) . . . . ?
C27 O4 C14 C15 112.93(15) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.092 0.000 0.000 193.1 88.4 ?

_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 1.871
_oxdiff_exptl_absorpt_empirical_full_min 0.644
####################################################################### 
# 
# 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-c
_database_code_depnum_ccdc_archive 'CCDC 2221248'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2022-11-22 deposited with the CCDC.	2023-02-23 downloaded from the CCDC.
;
_audit_creation_date             2020-09-11
_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         'C30 H32 O9 S, C4 H8 O2'
_chemical_formula_sum            'C34 H40 O11 S'
_chemical_formula_weight         656.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H32 S O9'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   21.9528(8)
_cell_length_b                   12.0021(5)
_cell_length_c                   12.5898(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.550(4)
_cell_angle_gamma                90
_cell_volume                     3315.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12163
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.8420
_cell_measurement_theta_min      2.3360
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61374
_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    1.315
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            31327
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.345
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00 -44.00   0.50  120.91    --   10.60  11.00  58.00   52
  2  ω    -14.00  11.00   0.50  120.91    --   10.60  11.00  58.00   50
  3  ω    -35.00 -10.00   0.50  120.91    --  -10.90 -11.00-114.00   50
  4  ω     14.00  40.00   0.50  120.91    --  -10.90  11.00  58.00   52
  5  ω      6.00  32.00   0.50  120.91    --   10.60  77.00 150.00   52
  6  ω    -14.00  12.00   0.50  120.91    --   10.60  77.00  90.00   52
  7  ω    -15.00  23.00   0.50  120.91    --   10.60  77.00-150.00   76
  8  ω     27.00  53.00   0.50  120.91    --   10.60  77.00-150.00   52
  9  ω    -78.00  -9.00   0.50  120.91    --   10.60 -57.00   0.00  138
 10  ω      3.00  39.00   0.50  120.91    --   10.60 -57.00   0.00   72
 11  ω    -75.00 -31.00   0.50  120.91    --   10.60 -57.00  90.00   88
 12  ω    -24.00  34.00   0.50  120.91    --   10.60 -57.00  90.00  116
 13  ω    -77.00 -12.00   0.50  120.91    --   10.60 -77.00  30.00  130
 14  ω     11.00  36.00   0.50  120.91    --   10.60 -77.00  30.00   50
 15  ω    -10.00  96.50   0.50  120.91    --   10.60  82.00-120.00  213
;
_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      0.0284278000
_diffrn_orient_matrix_UB_12      0.0072603000
_diffrn_orient_matrix_UB_13      0.0272382000
_diffrn_orient_matrix_UB_21      -0.0146746000
_diffrn_orient_matrix_UB_22      -0.0040073000
_diffrn_orient_matrix_UB_23      0.0493529000
_diffrn_orient_matrix_UB_31      0.0045558000
_diffrn_orient_matrix_UB_32      -0.0585167000
_diffrn_orient_matrix_UB_33      -0.0000009000
_diffrn_oxdiff_digest_frames     
;
010f1e4538aed8d1de0f1bcd43b3fbdc65000251f83
;
_diffrn_oxdiff_digest_hkl        
;
01565b8c9407fc9c5d1ddec887e1ebd5c99a0d
;
_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                4718
_reflns_number_total             5807
_reflns_odcompleteness_completeness 99.37
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.56a (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         0.988
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         5807
_refine_ls_number_restraints     1182
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0924
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1053P)²+14.6138P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2411
_refine_ls_wR_factor_ref         0.2489
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. 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 O1 \\sim O2 \\sim O3 \\sim O4 \\sim O5 \\sim O6 \\sim O7 \\sim
O8 \\sim O9 \\sim O10 \\sim O11: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C9(H9)
3.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C22(H22A,H22B), C33(H33A,H33B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C7(H7), C11(H11), C13(H13), C14(H14), C24(H24), C27(H27),
 C28(H28)
3.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C34(H34A,
 H34B,H34C)
;
_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 0.83558(5) 0.26667(9) 0.73204(9) 0.0224(3) Uani 1 1 d . . . . .
O1 O 0.97360(14) 0.5974(3) 0.3138(2) 0.0216(7) Uani 1 1 d . U . . .
O2 O 1.01722(14) 0.7552(3) 0.4278(2) 0.0222(7) Uani 1 1 d . U . . .
O3 O 0.83101(14) 0.6784(3) 0.8756(2) 0.0216(7) Uani 1 1 d . U . . .
O4 O 0.86263(17) 0.5133(3) 0.9420(3) 0.0331(8) Uani 1 1 d . U . . .
O5 O 0.62983(16) 0.4042(3) 1.0334(3) 0.0380(9) Uani 1 1 d . U . . .
O6 O 0.56024(17) 0.5737(3) 0.9976(4) 0.0488(10) Uani 1 1 d . U . . .
O7 O 0.62592(14) 0.4585(3) 0.5799(3) 0.0311(8) Uani 1 1 d . U . . .
O8 O 0.87696(16) 0.1993(3) 0.7953(3) 0.0326(8) Uani 1 1 d . U . . .
O9 O 0.80807(16) 0.2171(3) 0.6377(3) 0.0312(8) Uani 1 1 d . U . . .
C1 C 0.8397(2) 0.6355(4) 0.7712(3) 0.0194(8) Uani 1 1 d . U . . .
C2 C 0.8938(2) 0.6564(4) 0.7306(3) 0.0194(8) Uani 1 1 d . U . . .
H2 H 0.922443 0.690959 0.775257 0.023 Uiso 1 1 calc R . . . .
C3 C 0.91299(19) 0.6305(4) 0.6223(3) 0.0183(8) Uani 1 1 d . U . . .
C4 C 0.95683(19) 0.7024(4) 0.5791(3) 0.0184(8) Uani 1 1 d . U . . .
H4 H 0.973042 0.759838 0.620626 0.022 Uiso 1 1 calc R . . . .
C5 C 0.97589(19) 0.6894(4) 0.4773(3) 0.0185(8) Uani 1 1 d . U . . .
C6 C 0.95141(19) 0.6021(4) 0.4145(3) 0.0177(8) Uani 1 1 d . U . . .
C7 C 0.91033(19) 0.5294(4) 0.4572(3) 0.0182(8) Uani 1 1 d . U . . .
H7 H 0.895637 0.470304 0.416197 0.022 Uiso 1 1 calc R . . . .
C8 C 0.89006(19) 0.5425(4) 0.5613(3) 0.0172(8) Uani 1 1 d . U . . .
C9 C 0.84593(19) 0.4577(4) 0.6054(3) 0.0185(8) Uani 1 1 d . U . . .
H9 H 0.835870 0.405862 0.547396 0.022 Uiso 1 1 calc R . . . .
C10 C 0.7862(2) 0.5079(4) 0.6397(3) 0.0193(8) Uani 1 1 d . U . . .
C11 C 0.7322(2) 0.4697(4) 0.5945(4) 0.0226(9) Uani 1 1 d . U . . .
H11 H 0.733448 0.420322 0.537720 0.027 Uiso 1 1 calc R . . . .
C12 C 0.6760(2) 0.5027(4) 0.6313(4) 0.0234(9) Uani 1 1 d . U . . .
C13 C 0.6737(2) 0.5754(4) 0.7183(4) 0.0256(10) Uani 1 1 d . U . . .
H13 H 0.636567 0.596118 0.746171 0.031 Uiso 1 1 calc R . . . .
C14 C 0.7277(2) 0.6154(4) 0.7617(4) 0.0231(9) Uani 1 1 d . U . . .
H14 H 0.726021 0.664282 0.818823 0.028 Uiso 1 1 calc R . . . .
C15 C 0.7846(2) 0.5862(4) 0.7240(3) 0.0208(8) Uani 1 1 d . U . . .
C16 C 1.0475(2) 0.8384(4) 0.4908(4) 0.0268(11) Uani 1 1 d . U . . .
H16A H 1.078843 0.872636 0.450263 0.040 Uiso 1 1 calc GR . . . .
H16B H 1.065385 0.804625 0.553315 0.040 Uiso 1 1 calc GR . . . .
H16C H 1.018597 0.893991 0.511162 0.040 Uiso 1 1 calc GR . . . .
C17 C 0.9541(2) 0.5068(4) 0.2481(4) 0.0264(10) Uani 1 1 d . U . . .
H17A H 0.974225 0.510434 0.181453 0.040 Uiso 1 1 calc GR . . . .
H17B H 0.910785 0.511109 0.235704 0.040 Uiso 1 1 calc GR . . . .
H17C H 0.964026 0.437670 0.282840 0.040 Uiso 1 1 calc GR . . . .
C18 C 0.8766(2) 0.3875(4) 0.6956(3) 0.0202(9) Uani 1 1 d . U . . .
H18A H 0.882127 0.434425 0.757857 0.024 Uiso 1 1 calc R . . . .
H18B H 0.916729 0.365012 0.673261 0.024 Uiso 1 1 calc R . . . .
C19 C 0.7772(2) 0.3082(4) 0.8171(4) 0.0282(11) Uani 1 1 d . U . . .
H19A H 0.754281 0.244032 0.837918 0.042 Uiso 1 1 calc GR . . . .
H19B H 0.750590 0.359824 0.780486 0.042 Uiso 1 1 calc GR . . . .
H19C H 0.794825 0.343379 0.879083 0.042 Uiso 1 1 calc GR . . . .
C20 C 0.5676(2) 0.4846(5) 0.6193(5) 0.0434(14) Uani 1 1 d . U . . .
H20A H 0.566047 0.463604 0.692776 0.065 Uiso 1 1 calc GR . . . .
H20B H 0.536851 0.444592 0.579208 0.065 Uiso 1 1 calc GR . . . .
H20C H 0.560381 0.563195 0.612549 0.065 Uiso 1 1 calc GR . . . .
C21 C 0.8399(2) 0.6029(4) 0.9549(3) 0.0211(9) Uani 1 1 d . U . . .
C22 C 0.8135(2) 0.6431(4) 1.0562(3) 0.0241(9) Uani 1 1 d . U . . .
H22A H 0.823442 0.721072 1.067448 0.029 Uiso 1 1 calc R . . . .
H22B H 0.829995 0.600605 1.115837 0.029 Uiso 1 1 calc R . . . .
C23 C 0.7452(2) 0.6283(4) 1.0474(3) 0.0223(9) Uani 1 1 d . U . . .
C24 C 0.7205(2) 0.5201(4) 1.0472(4) 0.0258(9) Uani 1 1 d . U . . .
H24 H 0.745906 0.458757 1.056994 0.031 Uiso 1 1 calc R . . . .
C25 C 0.6586(2) 0.5051(4) 1.0324(4) 0.0281(10) Uani 1 1 d . U . . .
C26 C 0.6203(2) 0.5978(4) 1.0146(4) 0.0339(11) Uani 1 1 d . U . . .
C27 C 0.6449(2) 0.7042(4) 1.0169(4) 0.0326(10) Uani 1 1 d . U . . .
H27 H 0.619689 0.765970 1.007471 0.039 Uiso 1 1 calc R . . . .
C28 C 0.7071(2) 0.7182(4) 1.0332(4) 0.0257(9) Uani 1 1 d . U . . .
H28 H 0.723309 0.789782 1.034650 0.031 Uiso 1 1 calc R . . . .
C29 C 0.6676(3) 0.3096(4) 1.0556(5) 0.0398(13) Uani 1 1 d . U . . .
H29A H 0.642855 0.243622 1.056452 0.060 Uiso 1 1 calc GR . . . .
H29B H 0.687788 0.318895 1.123544 0.060 Uiso 1 1 calc GR . . . .
H29C H 0.697381 0.302696 1.001575 0.060 Uiso 1 1 calc GR . . . .
C30 C 0.5199(3) 0.6651(7) 0.9803(8) 0.076(2) Uani 1 1 d . U . . .
H30A H 0.520199 0.711526 1.042393 0.113 Uiso 1 1 calc GR . . . .
H30B H 0.479431 0.637679 0.966313 0.113 Uiso 1 1 calc GR . . . .
H30C H 0.532982 0.707729 0.920540 0.113 Uiso 1 1 calc GR . . . .
O10 O 0.33212(18) 0.5502(4) 0.6869(3) 0.0520(11) Uani 1 1 d . U . . .
O11 O 0.4246(3) 0.4690(7) 0.6693(5) 0.099(2) Uani 1 1 d . U . . .
C31 C 0.3934(3) 0.5547(8) 0.6826(5) 0.0656(18) Uani 1 1 d . U . . .
C32 C 0.4161(4) 0.6682(9) 0.6877(7) 0.093(3) Uani 1 1 d . U . . .
H32A H 0.455579 0.668901 0.722568 0.139 Uiso 1 1 calc GR . . . .
H32B H 0.388564 0.713447 0.726957 0.139 Uiso 1 1 calc GR . . . .
H32C H 0.419299 0.697292 0.617062 0.139 Uiso 1 1 calc GR . . . .
C33 C 0.3059(3) 0.4400(6) 0.6827(5) 0.0488(14) Uani 1 1 d . U . . .
H33A H 0.318993 0.397282 0.744568 0.059 Uiso 1 1 calc R . . . .
H33B H 0.318846 0.401152 0.619584 0.059 Uiso 1 1 calc R . . . .
C34 C 0.2385(2) 0.4525(5) 0.6801(4) 0.0390(13) Uani 1 1 d . U . . .
H34A H 0.225848 0.492350 0.617147 0.058 Uiso 1 1 calc GR . . . .
H34B H 0.226243 0.492986 0.741682 0.058 Uiso 1 1 calc GR . . . .
H34C H 0.219804 0.380130 0.679702 0.058 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 O8 1.440(4) . ?
S1 O9 1.446(3) . ?
S1 C18 1.774(5) . ?
S1 C19 1.765(5) . ?
O1 C6 1.372(5) . ?
O1 C17 1.426(5) . ?
O2 C5 1.366(5) . ?
O2 C16 1.429(5) . ?
O3 C1 1.429(5) . ?
O3 C21 1.358(5) . ?
O4 C21 1.199(6) . ?
O5 C25 1.365(6) . ?
O5 C29 1.429(6) . ?
O6 C26 1.360(6) . ?
O6 C30 1.422(8) . ?
O7 C12 1.368(6) . ?
O7 C20 1.421(6) . ?
C1 C2 1.329(6) . ?
C1 C15 1.459(6) . ?
C2 C3 1.471(6) . ?
C3 C4 1.413(6) . ?
C3 C8 1.392(6) . ?
C4 C5 1.367(6) . ?
C5 C6 1.410(6) . ?
C6 C7 1.374(6) . ?
C7 C8 1.404(6) . ?
C8 C9 1.521(6) . ?
C9 C10 1.516(6) . ?
C9 C18 1.553(6) . ?
C10 C11 1.381(6) . ?
C10 C15 1.418(6) . ?
C11 C12 1.385(6) . ?
C12 C13 1.404(7) . ?
C13 C14 1.377(7) . ?
C14 C15 1.394(6) . ?
C21 C22 1.496(6) . ?
C22 C23 1.509(6) . ?
C23 C24 1.407(7) . ?
C23 C28 1.375(7) . ?
C24 C25 1.379(7) . ?
C25 C26 1.409(7) . ?
C26 C27 1.387(8) . ?
C27 C28 1.386(7) . ?
O10 C31 1.349(8) . ?
O10 C33 1.443(8) . ?
O11 C31 1.249(11) . ?
C31 C32 1.452(13) . ?
C33 C34 1.487(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
O8 S1 O9 117.8(2) . . ?
O8 S1 C18 106.6(2) . . ?
O8 S1 C19 106.3(2) . . ?
O9 S1 C18 109.1(2) . . ?
O9 S1 C19 108.7(2) . . ?
C19 S1 C18 108.0(2) . . ?
C6 O1 C17 117.3(3) . . ?
C5 O2 C16 117.1(3) . . ?
C21 O3 C1 114.5(3) . . ?
C25 O5 C29 116.2(4) . . ?
C26 O6 C30 117.2(5) . . ?
C12 O7 C20 118.1(4) . . ?
O3 C1 C15 113.0(4) . . ?
C2 C1 O3 115.4(4) . . ?
C2 C1 C15 131.2(4) . . ?
C1 C2 C3 126.7(4) . . ?
C4 C3 C2 116.3(4) . . ?
C8 C3 C2 124.3(4) . . ?
C8 C3 C4 119.4(4) . . ?
C5 C4 C3 121.3(4) . . ?
O2 C5 C4 125.8(4) . . ?
O2 C5 C6 114.9(4) . . ?
C4 C5 C6 119.3(4) . . ?
O1 C6 C5 114.2(4) . . ?
O1 C6 C7 126.0(4) . . ?
C7 C6 C5 119.8(4) . . ?
C6 C7 C8 121.4(4) . . ?
C3 C8 C7 118.8(4) . . ?
C3 C8 C9 122.0(4) . . ?
C7 C8 C9 119.2(4) . . ?
C8 C9 C18 111.2(3) . . ?
C10 C9 C8 113.7(4) . . ?
C10 C9 C18 111.6(3) . . ?
C11 C10 C9 119.4(4) . . ?
C11 C10 C15 119.3(4) . . ?
C15 C10 C9 121.0(4) . . ?
C10 C11 C12 122.0(5) . . ?
O7 C12 C11 116.3(4) . . ?
O7 C12 C13 124.4(4) . . ?
C11 C12 C13 119.3(4) . . ?
C14 C13 C12 118.5(4) . . ?
C13 C14 C15 123.2(5) . . ?
C10 C15 C1 122.5(4) . . ?
C14 C15 C1 120.0(4) . . ?
C14 C15 C10 117.5(4) . . ?
C9 C18 S1 114.8(3) . . ?
O3 C21 C22 111.1(4) . . ?
O4 C21 O3 123.5(4) . . ?
O4 C21 C22 125.3(4) . . ?
C21 C22 C23 107.8(4) . . ?
C24 C23 C22 119.4(4) . . ?
C28 C23 C22 121.1(4) . . ?
C28 C23 C24 119.3(4) . . ?
C25 C24 C23 120.0(4) . . ?
O5 C25 C24 124.6(4) . . ?
O5 C25 C26 115.3(4) . . ?
C24 C25 C26 120.0(4) . . ?
O6 C26 C25 115.4(5) . . ?
O6 C26 C27 125.0(5) . . ?
C27 C26 C25 119.6(5) . . ?
C28 C27 C26 119.8(5) . . ?
C23 C28 C27 121.2(5) . . ?
C31 O10 C33 115.7(6) . . ?
O10 C31 C32 112.2(8) . . ?
O11 C31 O10 121.5(8) . . ?
O11 C31 C32 126.2(8) . . ?
O10 C33 C34 107.7(5) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.439 0.746 0.773 16.5 1.1 ?
2 0.439 0.754 0.273 16.5 1.1 ?
3 0.561 0.246 0.727 16.5 1.1 ?
4 0.561 0.254 0.227 16.5 1.1 ?

_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 1.363
_oxdiff_exptl_absorpt_empirical_full_min 0.738
