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

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

data_k11108-myc-d(qyk609)
_database_code_depnum_ccdc_archive 'CCDC 2244558'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2023-02-25 deposited with the CCDC.	2025-04-11 downloaded from the CCDC.
;
_audit_creation_date             2022-07-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H20 N2 O8 S'
_chemical_formula_sum            'C27 H20 N2 O8 S'
_chemical_formula_weight         532.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   8.08950(10)
_cell_length_b                   10.48040(10)
_cell_length_c                   14.8834(2)
_cell_angle_alpha                74.0530(10)
_cell_angle_beta                 77.7610(10)
_cell_angle_gamma                86.0010(10)
_cell_volume                     1185.61(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23188
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.9630
_cell_measurement_theta_min      2.0130
_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  0.48157
_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 yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.492
_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          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            39857
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.021
_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    -17.00 100.00   0.50   14.00    --   10.60  82.00  60.00  234
  2  ω    -15.00 100.00   0.50   14.00    --   10.60  77.00 -60.00  230
  3  ω    -15.00 100.00   0.50   14.00    --   10.60  77.00 -30.00  230
  4  ω    -17.00 100.00   0.50   14.00    --   10.60  82.00-150.00  234
  5  ω    -79.00  38.00   0.50   14.00    --   10.60 -82.00  30.00  234
  6  ω    -17.00 100.00   0.50   14.00    --   10.60  82.00 -90.00  234
  7  ω    -17.00 100.00   0.50   14.00    --   10.60  82.00 120.00  234
  8  ω    -79.00  41.00   0.50   14.00    --   10.60 -57.00  30.00  240
  9  ω    -79.00  38.00   0.50   14.00    --   10.60 -82.00 120.00  234
 10  ω    -79.00  36.00   0.50   14.00    --   10.60 -77.00-180.00  230
 11  ω   -100.00  17.00   0.50   14.00    --  -10.90 -82.00 -90.00  234
 12  ω    -79.00  11.00   0.50   14.00    --   10.60 -82.00  60.00  180
 13  ω    -79.00  38.00   0.50   14.00    --   10.60 -82.00-120.00  234
 14  ω    -79.00  38.00   0.50   14.00    --   10.60 -82.00 -30.00  234
 15  ω    -79.00  41.00   0.50   14.00    --   10.60 -57.00-120.00  240
 16  ω    -79.00  38.00   0.50   14.00    --   10.60 -82.00   0.00  234
 17  ω    -38.00  79.00   0.50   14.00    --  -10.90  82.00 -90.00  234
 18  ω    -38.00  79.00   0.50   14.00    --  -10.90  82.00 150.00  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      0.0306766000
_diffrn_orient_matrix_UB_12      0.0111699000
_diffrn_orient_matrix_UB_13      -0.0498034000
_diffrn_orient_matrix_UB_21      -0.0814550000
_diffrn_orient_matrix_UB_22      0.0227317000
_diffrn_orient_matrix_UB_23      -0.0083783000
_diffrn_orient_matrix_UB_31      0.0217976000
_diffrn_orient_matrix_UB_32      0.0656780000
_diffrn_orient_matrix_UB_33      -0.0030908000
_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                3675
_reflns_number_total             4183
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4183
_refine_ls_number_restraints     138
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      1.064
_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)+(0.0412P)²+0.4895P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0871
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
N1 \\sim N2 \\sim O1 \\sim O2 \\sim O3 \\sim O4 \\sim O5 \\sim O6 \\sim O7
\\sim O8 \\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:
 C1(H1)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14),
 C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C25(H25), C26(H26)
3.c Idealised Me refined as rotating group:
 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 0.69521(5) 0.26768(4) 0.22345(3) 0.02230(11) Uani 1 1 d . U . . .
O1 O 0.68006(16) 0.26915(11) 0.41896(8) 0.0331(3) Uani 1 1 d . U . . .
O2 O 0.61854(14) 0.66673(10) 0.29795(8) 0.0271(3) Uani 1 1 d . U . . .
O3 O 0.30959(15) 0.75239(13) 0.28170(9) 0.0402(3) Uani 1 1 d . U . . .
O4 O 0.29076(17) 0.87218(14) 0.14146(10) 0.0486(4) Uani 1 1 d . U . . .
O5 O 0.55586(14) 0.60482(12) 0.11992(8) 0.0313(3) Uani 1 1 d . U . . .
O6 O 0.71847(17) 0.64851(15) -0.01893(8) 0.0487(4) Uani 1 1 d . U . . .
O7 O 0.83472(14) 0.18478(11) 0.25027(9) 0.0331(3) Uani 1 1 d . U . . .
O8 O 0.69181(14) 0.31894(11) 0.12380(8) 0.0304(3) Uani 1 1 d . U . . .
N1 N 0.69652(17) 0.61223(13) 0.06756(9) 0.0268(3) Uani 1 1 d . U . . .
N2 N 0.37103(18) 0.82602(14) 0.20453(10) 0.0300(3) Uani 1 1 d . U . . .
C1 C 0.69027(19) 0.41706(15) 0.26554(10) 0.0203(3) Uani 1 1 d . . . . .
H1 H 0.587577 0.468400 0.253347 0.024 Uiso 1 1 calc R U . . .
C2 C 0.68982(18) 0.38393(15) 0.37209(10) 0.0219(3) Uani 1 1 d . . . . .
C3 C 0.70494(18) 0.49105(15) 0.41905(10) 0.0218(3) Uani 1 1 d . . . . .
C4 C 0.7485(2) 0.44912(17) 0.50864(11) 0.0273(4) Uani 1 1 d . . . . .
H4 H 0.764667 0.359004 0.535213 0.033 Uiso 1 1 calc R U . . .
C5 C 0.7682(2) 0.53828(18) 0.55874(12) 0.0334(4) Uani 1 1 d . . . . .
H5 H 0.798140 0.508322 0.618078 0.040 Uiso 1 1 calc R U . . .
C6 C 0.7432(2) 0.67224(18) 0.52012(12) 0.0328(4) Uani 1 1 d . . . . .
H6 H 0.757522 0.732612 0.553351 0.039 Uiso 1 1 calc R U . . .
C7 C 0.6969(2) 0.71709(17) 0.43238(12) 0.0297(4) Uani 1 1 d . . . . .
H7 H 0.678638 0.807227 0.407075 0.036 Uiso 1 1 calc R U . . .
C8 C 0.67791(19) 0.62700(16) 0.38213(11) 0.0232(3) Uani 1 1 d . . . . .
C9 C 0.6658(2) 0.78784(15) 0.23472(11) 0.0244(3) Uani 1 1 d . . . . .
C10 C 0.5491(2) 0.86372(16) 0.18471(11) 0.0259(3) Uani 1 1 d . . . . .
C11 C 0.5988(2) 0.97800(16) 0.11237(12) 0.0306(4) Uani 1 1 d . . . . .
H11 H 0.520419 1.027572 0.078961 0.037 Uiso 1 1 calc R U . . .
C12 C 0.7645(2) 1.01748(17) 0.09041(12) 0.0331(4) Uani 1 1 d . . . . .
H12 H 0.798351 1.093848 0.041979 0.040 Uiso 1 1 calc R U . . .
C13 C 0.8809(2) 0.94384(17) 0.14021(12) 0.0328(4) Uani 1 1 d . . . . .
H13 H 0.992389 0.971599 0.125731 0.039 Uiso 1 1 calc R U . . .
C14 C 0.8324(2) 0.82922(16) 0.21137(12) 0.0288(4) Uani 1 1 d . . . . .
H14 H 0.911869 0.779510 0.243817 0.035 Uiso 1 1 calc R U . . .
C15 C 0.84277(19) 0.49543(15) 0.20258(10) 0.0212(3) Uani 1 1 d . . . . .
C16 C 0.99503(19) 0.47358(15) 0.23413(11) 0.0237(3) Uani 1 1 d . . . . .
H16 H 0.997316 0.416284 0.293934 0.028 Uiso 1 1 calc R U . . .
C17 C 1.1431(2) 0.53445(16) 0.17929(11) 0.0271(4) Uani 1 1 d . . . . .
H17 H 1.241797 0.520448 0.203441 0.033 Uiso 1 1 calc R U . . .
C18 C 1.1446(2) 0.61572(16) 0.08905(11) 0.0278(4) Uani 1 1 d . . . . .
H18 H 1.244469 0.655780 0.051880 0.033 Uiso 1 1 calc R U . . .
C19 C 0.9970(2) 0.63747(16) 0.05397(11) 0.0265(4) Uani 1 1 d . . . . .
H19 H 0.997613 0.690964 -0.007363 0.032 Uiso 1 1 calc R U . . .
C20 C 0.84814(19) 0.57928(15) 0.11053(10) 0.0223(3) Uani 1 1 d . . . . .
C21 C 0.50499(18) 0.18142(15) 0.27830(10) 0.0209(3) Uani 1 1 d . . . . .
C22 C 0.4990(2) 0.07412(15) 0.35788(11) 0.0250(3) Uani 1 1 d . . . . .
H22 H 0.592058 0.051600 0.386820 0.030 Uiso 1 1 calc R U . . .
C23 C 0.3519(2) 0.00094(16) 0.39358(11) 0.0281(4) Uani 1 1 d . . . . .
H23 H 0.347054 -0.071427 0.446792 0.034 Uiso 1 1 calc R U . . .
C24 C 0.2117(2) 0.03361(16) 0.35146(12) 0.0274(4) Uani 1 1 d . . . . .
C25 C 0.2213(2) 0.14205(17) 0.27157(12) 0.0298(4) Uani 1 1 d . . . . .
H25 H 0.128286 0.165038 0.242658 0.036 Uiso 1 1 calc R U . . .
C26 C 0.3672(2) 0.21604(16) 0.23461(11) 0.0262(4) Uani 1 1 d . . . . .
H26 H 0.372642 0.288068 0.181134 0.031 Uiso 1 1 calc R U . . .
C27 C 0.0537(2) -0.04870(19) 0.38890(14) 0.0378(4) Uani 1 1 d . . . . .
H27A H -0.043581 0.008787 0.394170 0.057 Uiso 1 1 calc R U . . .
H27B H 0.058776 -0.107020 0.450550 0.057 Uiso 1 1 calc R U . . .
H27C H 0.045237 -0.100218 0.345806 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 O7 1.4323(12) . ?
S1 O8 1.4375(11) . ?
S1 C1 1.8343(15) . ?
S1 C21 1.7628(15) . ?
O1 C2 1.2119(18) . ?
O2 C8 1.3836(18) . ?
O2 C9 1.3789(18) . ?
O3 N2 1.2191(18) . ?
O4 N2 1.2255(18) . ?
O5 N1 1.2293(17) . ?
O6 N1 1.2152(17) . ?
N1 C20 1.478(2) . ?
N2 C10 1.467(2) . ?
C1 H1 0.9800 . ?
C1 C2 1.527(2) . ?
C1 C15 1.518(2) . ?
C2 C3 1.500(2) . ?
C3 C4 1.397(2) . ?
C3 C8 1.399(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.383(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.390(2) . ?
C9 C10 1.395(2) . ?
C9 C14 1.388(2) . ?
C10 C11 1.389(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.376(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.382(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.382(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.392(2) . ?
C15 C20 1.403(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.383(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.377(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.383(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.386(2) . ?
C21 C22 1.386(2) . ?
C21 C26 1.385(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.386(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.388(2) . ?
C24 C25 1.394(2) . ?
C24 C27 1.509(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.384(2) . ?
C26 H26 0.9300 . ?
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 118.74(7) . . ?
O7 S1 C1 109.13(7) . . ?
O7 S1 C21 109.24(7) . . ?
O8 S1 C1 103.78(7) . . ?
O8 S1 C21 107.03(7) . . ?
C21 S1 C1 108.46(7) . . ?
C9 O2 C8 119.60(12) . . ?
O5 N1 C20 119.29(12) . . ?
O6 N1 O5 123.16(14) . . ?
O6 N1 C20 117.53(13) . . ?
O3 N2 O4 123.20(15) . . ?
O3 N2 C10 119.54(13) . . ?
O4 N2 C10 117.26(14) . . ?
S1 C1 H1 108.7 . . ?
C2 C1 S1 112.22(10) . . ?
C2 C1 H1 108.7 . . ?
C15 C1 S1 104.40(10) . . ?
C15 C1 H1 108.7 . . ?
C15 C1 C2 114.02(12) . . ?
O1 C2 C1 119.42(14) . . ?
O1 C2 C3 119.61(14) . . ?
C3 C2 C1 120.96(13) . . ?
C4 C3 C2 116.03(14) . . ?
C4 C3 C8 117.71(14) . . ?
C8 C3 C2 126.26(13) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.59(16) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.58(16) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.40(15) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.77(16) . . ?
C8 C7 H7 120.1 . . ?
O2 C8 C3 117.49(13) . . ?
O2 C8 C7 121.39(14) . . ?
C7 C8 C3 120.92(14) . . ?
O2 C9 C10 119.58(14) . . ?
O2 C9 C14 121.26(14) . . ?
C14 C9 C10 118.73(15) . . ?
C9 C10 N2 122.03(14) . . ?
C11 C10 N2 117.27(14) . . ?
C11 C10 C9 120.69(15) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.69(16) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.11(16) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.38(16) . . ?
C14 C13 H13 119.8 . . ?
C9 C14 H14 119.8 . . ?
C13 C14 C9 120.39(16) . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C1 117.81(13) . . ?
C16 C15 C20 116.45(14) . . ?
C20 C15 C1 125.44(13) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 C15 122.04(15) . . ?
C17 C16 H16 119.0 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.16(15) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.67(15) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.77(15) . . ?
C20 C19 H19 120.1 . . ?
C15 C20 N1 122.62(13) . . ?
C19 C20 N1 115.53(13) . . ?
C19 C20 C15 121.86(14) . . ?
C22 C21 S1 120.52(12) . . ?
C26 C21 S1 118.10(12) . . ?
C26 C21 C22 121.12(14) . . ?
C21 C22 H22 120.6 . . ?
C21 C22 C23 118.86(14) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.27(15) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C25 118.62(15) . . ?
C23 C24 C27 121.04(15) . . ?
C25 C24 C27 120.31(15) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.01(15) . . ?
C26 C25 H25 119.5 . . ?
C21 C26 H26 120.4 . . ?
C25 C26 C21 119.12(15) . . ?
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 C1 C2 O1 -5.38(18) . . . . ?
S1 C1 C2 C3 173.33(11) . . . . ?
S1 C1 C15 C16 -91.25(14) . . . . ?
S1 C1 C15 C20 82.26(16) . . . . ?
S1 C21 C22 C23 -173.89(12) . . . . ?
S1 C21 C26 C25 174.28(12) . . . . ?
O1 C2 C3 C4 15.3(2) . . . . ?
O1 C2 C3 C8 -164.00(15) . . . . ?
O2 C9 C10 N2 6.8(2) . . . . ?
O2 C9 C10 C11 -172.13(14) . . . . ?
O2 C9 C14 C13 172.82(14) . . . . ?
O3 N2 C10 C9 21.9(2) . . . . ?
O3 N2 C10 C11 -159.10(15) . . . . ?
O4 N2 C10 C9 -158.62(15) . . . . ?
O4 N2 C10 C11 20.3(2) . . . . ?
O5 N1 C20 C15 24.3(2) . . . . ?
O5 N1 C20 C19 -155.34(14) . . . . ?
O6 N1 C20 C15 -157.31(15) . . . . ?
O6 N1 C20 C19 23.1(2) . . . . ?
O7 S1 C1 C2 -53.52(12) . . . . ?
O7 S1 C1 C15 70.45(11) . . . . ?
O7 S1 C21 C22 20.24(15) . . . . ?
O7 S1 C21 C26 -153.89(12) . . . . ?
O8 S1 C1 C2 178.95(10) . . . . ?
O8 S1 C1 C15 -57.07(11) . . . . ?
O8 S1 C21 C22 150.00(12) . . . . ?
O8 S1 C21 C26 -24.13(14) . . . . ?
N2 C10 C11 C12 -179.60(14) . . . . ?
C1 S1 C21 C22 -98.60(13) . . . . ?
C1 S1 C21 C26 87.26(13) . . . . ?
C1 C2 C3 C4 -163.43(13) . . . . ?
C1 C2 C3 C8 17.3(2) . . . . ?
C1 C15 C16 C17 176.18(14) . . . . ?
C1 C15 C20 N1 6.7(2) . . . . ?
C1 C15 C20 C19 -173.66(14) . . . . ?
C2 C1 C15 C16 31.56(19) . . . . ?
C2 C1 C15 C20 -154.94(14) . . . . ?
C2 C3 C4 C5 179.26(14) . . . . ?
C2 C3 C8 O2 5.5(2) . . . . ?
C2 C3 C8 C7 -179.59(14) . . . . ?
C3 C4 C5 C6 0.5(2) . . . . ?
C4 C3 C8 O2 -173.73(13) . . . . ?
C4 C3 C8 C7 1.1(2) . . . . ?
C4 C5 C6 C7 0.7(3) . . . . ?
C5 C6 C7 C8 -0.9(3) . . . . ?
C6 C7 C8 O2 174.66(14) . . . . ?
C6 C7 C8 C3 0.0(2) . . . . ?
C8 O2 C9 C10 -142.65(14) . . . . ?
C8 O2 C9 C14 44.9(2) . . . . ?
C8 C3 C4 C5 -1.4(2) . . . . ?
C9 O2 C8 C3 -147.86(14) . . . . ?
C9 O2 C8 C7 37.3(2) . . . . ?
C9 C10 C11 C12 -0.6(2) . . . . ?
C10 C9 C14 C13 0.3(2) . . . . ?
C10 C11 C12 C13 -0.1(3) . . . . ?
C11 C12 C13 C14 0.9(3) . . . . ?
C12 C13 C14 C9 -1.0(2) . . . . ?
C14 C9 C10 N2 179.44(14) . . . . ?
C14 C9 C10 C11 0.5(2) . . . . ?
C15 C1 C2 O1 -123.81(15) . . . . ?
C15 C1 C2 C3 54.90(18) . . . . ?
C15 C16 C17 C18 -2.5(2) . . . . ?
C16 C15 C20 N1 -179.68(14) . . . . ?
C16 C15 C20 C19 -0.1(2) . . . . ?
C16 C17 C18 C19 0.8(2) . . . . ?
C17 C18 C19 C20 1.2(2) . . . . ?
C18 C19 C20 N1 178.10(14) . . . . ?
C18 C19 C20 C15 -1.5(2) . . . . ?
C20 C15 C16 C17 2.1(2) . . . . ?
C21 S1 C1 C2 65.39(12) . . . . ?
C21 S1 C1 C15 -170.64(9) . . . . ?
C21 C22 C23 C24 -0.3(2) . . . . ?
C22 C21 C26 C25 0.2(2) . . . . ?
C22 C23 C24 C25 0.2(2) . . . . ?
C22 C23 C24 C27 178.24(15) . . . . ?
C23 C24 C25 C26 0.0(3) . . . . ?
C24 C25 C26 C21 -0.2(3) . . . . ?
C26 C21 C22 C23 0.1(2) . . . . ?
C27 C24 C25 C26 -178.00(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.256
_oxdiff_exptl_absorpt_empirical_full_min 0.725
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_k11109-myc-c(lyf1536)-2_auto
_database_code_depnum_ccdc_archive 'CCDC 2244563'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2023-02-25 deposited with the CCDC.	2025-04-11 downloaded from the CCDC.
;
_audit_creation_date             2022-09-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H8 N2 O5'
_chemical_formula_sum            'C12 H8 N2 O5'
_chemical_formula_weight         260.20
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   7.16580(10)
_cell_length_b                   20.4831(4)
_cell_length_c                   7.7993(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.643(2)
_cell_angle_gamma                90
_cell_volume                     1143.55(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8947
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      26.7970
_cell_measurement_theta_min      1.9860
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.965
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.3
_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  0.0996
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            13291
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        24.984
_diffrn_reflns_theta_max         24.984
_diffrn_reflns_theta_min         1.988
_diffrn_ambient_temperature      130(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    -14.00 100.00   0.50    4.69    --   10.60  68.00-179.00  228
  2  ω    -79.00  35.00   0.50    4.69    --   10.60 -68.00  47.00  228
  3  ω    -35.00  78.00   0.50    4.69    --  -10.90  68.00-179.00  226
  4  ω   -100.00  13.00   0.50    4.69    --  -10.90 -68.00  47.00  226
  5  ω    -79.00  36.00   0.50    4.69    --   10.60 -77.00 -30.00  230
  6  ω    -17.00 100.00   0.50    4.69    --   10.60  82.00-150.00  234
  7  ω    -17.00 100.00   0.50    4.69    --   10.60  82.00  30.00  234
  8  ω    -17.00 100.00   0.50    4.69    --   10.60  82.00 -90.00  234
  9  ω    -27.00 100.00   0.50    4.69    --   10.60  37.00-120.00  254
 10  ω    -17.00 100.00   0.50    4.69    --   10.60  82.00   0.00  234
 11  ω   -100.00   2.00   0.50    4.69    --  -10.90 -82.00-180.00  204
 12  ω    -96.00  17.00   0.50    4.69    --  -10.90 -82.00   0.00  226
 13  ω    -35.00  76.00   0.50    4.69    --  -10.90  77.00-120.00  222
 14  ω    -19.00   7.00   0.50    4.69    --  -10.90 -77.00 -60.00   52
 15  ω    -99.00 -44.00   0.50    4.69    --  -10.90 -77.00 -60.00  110
;
_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      -0.0719258000
_diffrn_orient_matrix_UB_12      0.0110104000
_diffrn_orient_matrix_UB_13      0.0524028000
_diffrn_orient_matrix_UB_21      0.0242212000
_diffrn_orient_matrix_UB_22      -0.0245633000
_diffrn_orient_matrix_UB_23      0.0610776000
_diffrn_orient_matrix_UB_31      0.0637699000
_diffrn_orient_matrix_UB_32      0.0217660000
_diffrn_orient_matrix_UB_33      0.0425592000
_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         0.923
_reflns_Friedel_fraction_full    0.934
_reflns_Friedel_fraction_max     0.934
_reflns_number_gt                1829
_reflns_number_total             1944
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.147
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 
;
 Flack x determined using 801 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.6(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1944
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0388
_refine_ls_restrained_S_all      0.906
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1130
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C3(H3), C11(H11), C12(H12), C6(H6), C4(H4), C5(H5)
;
_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
O1 O 0.4450(3) 0.64841(11) 0.5864(3) 0.0409(6) Uani 1 1 d . . . . .
O5 O 0.5063(4) 0.76167(13) 0.1893(3) 0.0472(7) Uani 1 1 d . . . . .
N2 N 0.5558(4) 0.72458(13) 0.3060(4) 0.0358(7) Uani 1 1 d . . . . .
O2 O 0.2566(4) 0.46916(14) 0.4627(4) 0.0546(7) Uani 1 1 d . . . . .
O4 O 0.6072(4) 0.66814(12) 0.2845(4) 0.0505(7) Uani 1 1 d . . . . .
O3 O 0.1759(4) 0.56742(14) 0.5230(5) 0.0595(8) Uani 1 1 d . . . . .
N1 N 0.2901(4) 0.52337(15) 0.5263(4) 0.0355(7) Uani 1 1 d . . . . .
C7 C 0.5152(4) 0.71055(16) 0.6180(4) 0.0340(7) Uani 1 1 d . . . . .
C2 C 0.4736(4) 0.53318(16) 0.6114(4) 0.0306(7) Uani 1 1 d . . . . .
C9 C 0.6043(4) 0.81557(16) 0.5054(4) 0.0325(7) Uani 1 1 d . . . . .
H9 H 0.629337 0.842748 0.410455 0.039 Uiso 1 1 calc R U . . .
C8 C 0.5579(4) 0.75033(16) 0.4799(4) 0.0315(7) Uani 1 1 d . . . . .
C1 C 0.5490(4) 0.59508(16) 0.6392(4) 0.0309(7) Uani 1 1 d . . . . .
C10 C 0.6137(5) 0.84046(16) 0.6693(5) 0.0371(8) Uani 1 1 d . . . . .
H10 H 0.648469 0.884741 0.688093 0.045 Uiso 1 1 calc R U . . .
C3 C 0.5728(5) 0.47731(18) 0.6605(4) 0.0368(8) Uani 1 1 d . . . . .
H3 H 0.520540 0.435359 0.638431 0.044 Uiso 1 1 calc R U . . .
C11 C 0.5726(5) 0.80103(17) 0.8077(5) 0.0390(8) Uani 1 1 d . . . . .
H11 H 0.579119 0.818454 0.920672 0.047 Uiso 1 1 calc R U . . .
C12 C 0.5222(5) 0.73645(16) 0.7812(4) 0.0375(8) Uani 1 1 d . . . . .
H12 H 0.492319 0.709890 0.875953 0.045 Uiso 1 1 calc R U . . .
C6 C 0.7273(5) 0.60015(19) 0.7147(4) 0.0385(8) Uani 1 1 d . . . . .
H6 H 0.783313 0.641858 0.731114 0.046 Uiso 1 1 calc R U . . .
C4 C 0.7472(5) 0.48305(18) 0.7412(5) 0.0391(8) Uani 1 1 d . . . . .
H4 H 0.813973 0.445288 0.779325 0.047 Uiso 1 1 calc R U . . .
C5 C 0.8237(5) 0.54444(18) 0.7661(5) 0.0407(8) Uani 1 1 d . . . . .
H5 H 0.944951 0.548480 0.819507 0.049 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C7 1.387(4) . ?
O1 C1 1.375(4) . ?
O5 N2 1.226(4) . ?
N2 O4 1.227(4) . ?
N2 C8 1.454(4) . ?
O2 N1 1.235(4) . ?
O3 N1 1.218(4) . ?
N1 C2 1.460(4) . ?
C7 C8 1.396(5) . ?
C7 C12 1.378(5) . ?
C2 C1 1.391(4) . ?
C2 C3 1.392(5) . ?
C9 H9 0.9500 . ?
C9 C8 1.389(5) . ?
C9 C10 1.375(5) . ?
C1 C6 1.386(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(5) . ?
C12 H12 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.384(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(5) . ?
C5 H5 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C7 119.2(2) . . ?
O5 N2 O4 124.1(3) . . ?
O5 N2 C8 117.3(3) . . ?
O4 N2 C8 118.6(3) . . ?
O2 N1 C2 117.4(3) . . ?
O3 N1 O2 122.7(3) . . ?
O3 N1 C2 119.9(3) . . ?
O1 C7 C8 119.3(3) . . ?
C12 C7 O1 121.0(3) . . ?
C12 C7 C8 119.2(3) . . ?
C1 C2 N1 122.1(3) . . ?
C1 C2 C3 121.1(3) . . ?
C3 C2 N1 116.7(3) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C10 C9 C8 119.4(3) . . ?
C7 C8 N2 121.0(3) . . ?
C9 C8 N2 118.3(3) . . ?
C9 C8 C7 120.7(3) . . ?
O1 C1 C2 118.4(3) . . ?
O1 C1 C6 123.0(3) . . ?
C6 C1 C2 118.6(3) . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3 120.1 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(4) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 120.3(3) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 119.9(3) . . ?
C5 C6 H6 120.0 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.2(3) . . ?
C5 C4 H4 120.4 . . ?
C6 C5 H5 119.3 . . ?
C4 C5 C6 121.4(3) . . ?
C4 C5 H5 119.3 . . ?

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
O1 C7 C8 N2 -9.0(4) . . . . ?
O1 C7 C8 C9 171.3(3) . . . . ?
O1 C7 C12 C11 -172.6(3) . . . . ?
O1 C1 C6 C5 179.5(3) . . . . ?
O5 N2 C8 C7 146.2(3) . . . . ?
O5 N2 C8 C9 -34.1(4) . . . . ?
O2 N1 C2 C1 159.4(3) . . . . ?
O2 N1 C2 C3 -19.1(4) . . . . ?
O4 N2 C8 C7 -35.5(4) . . . . ?
O4 N2 C8 C9 144.2(3) . . . . ?
O3 N1 C2 C1 -21.9(4) . . . . ?
O3 N1 C2 C3 159.5(3) . . . . ?
N1 C2 C1 O1 0.9(4) . . . . ?
N1 C2 C1 C6 -177.4(3) . . . . ?
N1 C2 C3 C4 179.9(3) . . . . ?
C7 O1 C1 C2 177.9(3) . . . . ?
C7 O1 C1 C6 -3.9(5) . . . . ?
C2 C1 C6 C5 -2.3(5) . . . . ?
C2 C3 C4 C5 -2.5(5) . . . . ?
C9 C10 C11 C12 0.1(5) . . . . ?
C8 C7 C12 C11 -0.6(5) . . . . ?
C8 C9 C10 C11 -1.6(5) . . . . ?
C1 O1 C7 C8 115.0(3) . . . . ?
C1 O1 C7 C12 -73.0(4) . . . . ?
C1 C2 C3 C4 1.3(5) . . . . ?
C1 C6 C5 C4 1.1(5) . . . . ?
C10 C9 C8 N2 -177.7(3) . . . . ?
C10 C9 C8 C7 2.0(5) . . . . ?
C10 C11 C12 C7 1.0(5) . . . . ?
C3 C2 C1 O1 179.4(3) . . . . ?
C3 C2 C1 C6 1.1(4) . . . . ?
C3 C4 C5 C6 1.3(5) . . . . ?
C12 C7 C8 N2 178.8(3) . . . . ?
C12 C7 C8 C9 -1.0(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.531
_oxdiff_exptl_absorpt_empirical_full_min 0.672
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_K11108-MYC-G(LYF726)
_database_code_depnum_ccdc_archive 'CCDC 2244561'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2023-02-25 deposited with the CCDC.	2025-04-11 downloaded from the CCDC.
;
_audit_creation_date             2022-07-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H16 N2 O8 S2'
_chemical_formula_sum            'C24 H16 N2 O8 S2'
_chemical_formula_weight         524.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   8.3670(2)
_cell_length_b                   9.8898(2)
_cell_length_c                   14.7637(2)
_cell_angle_alpha                82.0990(10)
_cell_angle_beta                 83.390(2)
_cell_angle_gamma                67.477(2)
_cell_volume                     1115.17(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16260
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.9270
_cell_measurement_theta_min      2.2350
_shelx_estimated_absorpt_T_max   0.943
_shelx_estimated_absorpt_T_min   0.896
_exptl_absorpt_coefficient_mu    0.296
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.06299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.95a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27573
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.241
_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    -23.00 100.00   0.50    2.38    --   10.60  50.00 150.00  246
  2  ω    -79.00  44.00   0.50    2.38    --   10.60 -50.00   3.00  246
  3  ω   -100.00  22.00   0.50    2.38    --  -10.90 -50.00   3.00  244
  4  ω    -44.00  78.00   0.50    2.38    --  -10.90  50.00 150.00  244
  5  ω    -17.00 100.00   0.50    2.38    --   10.60  82.00-120.00  234
  6  ω    -20.00 100.00   0.50    2.38    --   10.60  57.00 -30.00  240
  7  ω    -17.00 100.00   0.50    2.38    --   10.60  82.00-180.00  234
  8  ω    -15.00 100.00   0.50    2.38    --   10.60  77.00  60.00  230
  9  ω    -15.00 100.00   0.50    2.38    --   10.60  77.00-150.00  230
 10  ω    -15.00 100.00   0.50    2.38    --   10.60  77.00  90.00  230
 11  ω   -100.00  17.00   0.50    2.38    --  -10.90 -82.00-120.00  234
 12  ω   -100.00  17.00   0.50    2.38    --  -10.90 -82.00 -30.00  234
 13  ω   -100.00 -15.00   0.50    2.38    --  -10.90 -82.00 -60.00  170
 14  ω    -23.00  16.00   0.50    2.38    --  -10.90 -82.00-150.00   78
;
_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      0.0792280000
_diffrn_orient_matrix_UB_12      0.0116879000
_diffrn_orient_matrix_UB_13      -0.0069522000
_diffrn_orient_matrix_UB_21      -0.0403309000
_diffrn_orient_matrix_UB_22      0.0654993000
_diffrn_orient_matrix_UB_23      -0.0287079000
_diffrn_orient_matrix_UB_31      -0.0236251000
_diffrn_orient_matrix_UB_32      0.0407994000
_diffrn_orient_matrix_UB_33      0.0386157000
_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                3512
_reflns_number_total             3913
_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 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         3913
_refine_ls_number_restraints     1359
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0348
_refine_ls_restrained_S_all      0.989
_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)+(0.0424P)²+0.4874P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0937
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 S2-C21 \\sim S3-C21
 with sigma of 0.02
 C21-C24 \\sim C21-C27
 with sigma of 0.04
 S2-C24 \\sim S3-C27
 with sigma of 0.02
 C22-C21 \\sim C25-C21
 with sigma of 0.02
 C22-C23 \\sim C25-C26
 with sigma of 0.02
 C23-C24 \\sim C26-C27
 with sigma of 0.02
 C21-C23 \\sim C21-C26
 with sigma of 0.04
 S2-C23 \\sim S3-C26
 with sigma of 0.04
 C22-C24 \\sim C25-C27
 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 N1 \\sim N2 \\sim O1 \\sim O2 \\sim O3 \\sim O4 \\sim
O5 \\sim O6 \\sim O7 \\sim O8 \\sim S1 \\sim S2 \\sim S3: within 3.8A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 3.8A
4. Others
 Sof(S3)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27)=1-FVAR(1)
 Sof(S2)=Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C1(H1)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13),
 C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26), C27(H27)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.84368(6) 0.76884(5) 0.30031(3) 0.02626(14) Uani 1 1 d . U . . .
S2 S 0.73704(18) 1.01183(9) 0.15355(7) 0.0411(3) Uani 0.740(3) 1 d D U P A 1
S3 S 0.9373(6) 0.7122(4) 0.1014(3) 0.0290(8) Uani 0.260(3) 1 d D U P A 2
O1 O 0.26740(17) 0.76691(16) 0.15657(10) 0.0390(4) Uani 1 1 d . U . . .
O2 O 0.53763(16) 0.73900(14) 0.14181(8) 0.0290(3) Uani 1 1 d . U . . .
O3 O 0.66353(18) 0.69546(14) 0.48529(9) 0.0350(3) Uani 1 1 d . U . . .
O4 O 0.53909(15) 0.49535(12) 0.29783(8) 0.0235(3) Uani 1 1 d . U . . .
O5 O 0.85010(17) 0.41925(17) 0.20442(10) 0.0389(4) Uani 1 1 d . U . . .
O6 O 0.84097(19) 0.43528(17) 0.05776(10) 0.0445(4) Uani 1 1 d . U . . .
O7 O 0.98587(16) 0.63105(15) 0.31522(9) 0.0344(3) Uani 1 1 d . U . . .
O8 O 0.82711(17) 0.88991(15) 0.34913(10) 0.0365(3) Uani 1 1 d . U . . .
N1 N 0.39131(19) 0.78811(16) 0.17943(10) 0.0253(3) Uani 1 1 d . U . . .
N2 N 0.77886(19) 0.41939(16) 0.13639(11) 0.0271(3) Uani 1 1 d . U . . .
C1 C 0.6497(2) 0.72516(18) 0.32239(12) 0.0217(4) Uani 1 1 d . U . . .
H1 H 0.651626 0.659692 0.276006 0.026 Uiso 1 1 calc R U . . .
C2 C 0.4837(2) 0.86104(18) 0.31541(12) 0.0223(4) Uani 1 1 d . U . . .
C3 C 0.4428(2) 0.96654(19) 0.37672(12) 0.0265(4) Uani 1 1 d . U . . .
H3 H 0.522771 0.954972 0.420667 0.032 Uiso 1 1 calc R U . . .
C4 C 0.2883(2) 1.0881(2) 0.37529(13) 0.0303(4) Uani 1 1 d . U . . .
H4 H 0.265644 1.159871 0.416681 0.036 Uiso 1 1 calc R U . . .
C5 C 0.1671(2) 1.1055(2) 0.31398(13) 0.0323(4) Uani 1 1 d . U . . .
H5 H 0.060284 1.187607 0.314163 0.039 Uiso 1 1 calc R U . . .
C6 C 0.2022(2) 1.0028(2) 0.25252(13) 0.0289(4) Uani 1 1 d . U . . .
H6 H 0.119409 1.012873 0.210577 0.035 Uiso 1 1 calc R U . . .
C7 C 0.3598(2) 0.88469(19) 0.25271(12) 0.0228(4) Uani 1 1 d . U . . .
C8 C 0.6654(2) 0.63634(19) 0.41819(12) 0.0241(4) Uani 1 1 d . U . . .
C9 C 0.6963(2) 0.47622(19) 0.42626(12) 0.0225(4) Uani 1 1 d . U . . .
C10 C 0.7908(2) 0.3891(2) 0.50015(12) 0.0271(4) Uani 1 1 d . U . . .
H10 H 0.826720 0.434552 0.542300 0.033 Uiso 1 1 calc R U . . .
C11 C 0.8325(2) 0.2391(2) 0.51261(13) 0.0299(4) Uani 1 1 d . U . . .
H11 H 0.896549 0.181842 0.562874 0.036 Uiso 1 1 calc R U . . .
C12 C 0.7802(2) 0.1725(2) 0.45136(12) 0.0284(4) Uani 1 1 d . U . . .
H12 H 0.810820 0.068866 0.459117 0.034 Uiso 1 1 calc R U . . .
C13 C 0.6840(2) 0.25535(19) 0.37901(12) 0.0245(4) Uani 1 1 d . U . . .
H13 H 0.646773 0.209210 0.337872 0.029 Uiso 1 1 calc R U . . .
C14 C 0.6422(2) 0.40615(19) 0.36698(11) 0.0216(4) Uani 1 1 d . U . . .
C15 C 0.5054(2) 0.43087(18) 0.22863(12) 0.0216(4) Uani 1 1 d . U . . .
C16 C 0.3494(2) 0.41112(19) 0.23530(13) 0.0270(4) Uani 1 1 d . U . . .
H16 H 0.275316 0.430350 0.289701 0.032 Uiso 1 1 calc R U . . .
C17 C 0.3008(2) 0.3633(2) 0.16272(14) 0.0310(4) Uani 1 1 d . U . . .
H17 H 0.193690 0.349589 0.167926 0.037 Uiso 1 1 calc R U . . .
C18 C 0.4066(3) 0.3354(2) 0.08288(14) 0.0318(4) Uani 1 1 d . U . . .
H18 H 0.372547 0.302254 0.033635 0.038 Uiso 1 1 calc R U . . .
C19 C 0.5617(2) 0.35586(19) 0.07502(13) 0.0284(4) Uani 1 1 d . U . . .
H19 H 0.634104 0.338657 0.019953 0.034 Uiso 1 1 calc R U . . .
C20 C 0.6115(2) 0.40176(18) 0.14809(12) 0.0228(4) Uani 1 1 d . U . . .
C21 C 0.8422(2) 0.82979(19) 0.18439(13) 0.0270(4) Uani 1 1 d D U . . .
C22 C 0.9117(9) 0.7499(6) 0.1128(5) 0.0360(13) Uani 0.740(3) 1 d D U P A 1
H22 H 0.976095 0.646792 0.118750 0.043 Uiso 0.740(3) 1 calc R U P A 1
C23 C 0.8779(10) 0.8366(7) 0.0286(4) 0.0388(12) Uani 0.740(3) 1 d D U P A 1
H23 H 0.924212 0.801402 -0.029257 0.047 Uiso 0.740(3) 1 calc R U P A 1
C24 C 0.7694(7) 0.9788(7) 0.0402(4) 0.0427(13) Uani 0.740(3) 1 d D U P A 1
H24 H 0.718244 1.050453 -0.008619 0.051 Uiso 0.740(3) 1 calc R U P A 1
C25 C 0.755(2) 0.9710(13) 0.1405(9) 0.042(2) Uani 0.260(3) 1 d D U P A 2
H25 H 0.671354 1.049871 0.170691 0.051 Uiso 0.260(3) 1 calc R U P A 2
C26 C 0.807(2) 0.981(2) 0.0450(12) 0.035(2) Uani 0.260(3) 1 d D U P A 2
H26 H 0.808175 1.067881 0.008455 0.041 Uiso 0.260(3) 1 calc R U P A 2
C27 C 0.855(3) 0.847(2) 0.0156(12) 0.035(2) Uani 0.260(3) 1 d D U P A 2
H27 H 0.843761 0.830283 -0.044745 0.042 Uiso 0.260(3) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O7 1.4341(13) . ?
S1 O8 1.4351(14) . ?
S1 C1 1.8175(17) . ?
S1 C21 1.7344(19) . ?
S2 C21 1.6959(19) . ?
S2 C24 1.721(7) . ?
S3 C21 1.716(4) . ?
S3 C27 1.700(16) . ?
O1 N1 1.2244(19) . ?
O2 N1 1.2269(19) . ?
O3 C8 1.213(2) . ?
O4 C14 1.392(2) . ?
O4 C15 1.383(2) . ?
O5 N2 1.225(2) . ?
O6 N2 1.231(2) . ?
N1 C7 1.476(2) . ?
N2 C20 1.464(2) . ?
C1 H1 1.0000 . ?
C1 C2 1.520(2) . ?
C1 C8 1.550(2) . ?
C2 C3 1.393(2) . ?
C2 C7 1.401(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(2) . ?
C8 C9 1.493(2) . ?
C9 C10 1.406(2) . ?
C9 C14 1.396(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.378(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(2) . ?
C15 C16 1.383(2) . ?
C15 C20 1.393(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.378(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(2) . ?
C21 C22 1.347(6) . ?
C21 C25 1.408(12) . ?
C22 H22 0.9500 . ?
C22 C23 1.402(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.372(6) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.428(18) . ?
C26 H26 0.9500 . ?
C26 C27 1.350(15) . ?
C27 H27 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 S1 O8 119.83(8) . . ?
O7 S1 C1 105.37(8) . . ?
O7 S1 C21 109.43(9) . . ?
O8 S1 C1 110.36(8) . . ?
O8 S1 C21 107.37(9) . . ?
C21 S1 C1 103.27(8) . . ?
C21 S2 C24 89.9(2) . . ?
C27 S3 C21 92.4(7) . . ?
C15 O4 C14 119.21(13) . . ?
O1 N1 O2 123.46(16) . . ?
O1 N1 C7 117.87(15) . . ?
O2 N1 C7 118.58(14) . . ?
O5 N2 O6 122.86(16) . . ?
O5 N2 C20 119.16(15) . . ?
O6 N2 C20 117.97(15) . . ?
S1 C1 H1 108.3 . . ?
C2 C1 S1 112.73(11) . . ?
C2 C1 H1 108.3 . . ?
C2 C1 C8 113.19(14) . . ?
C8 C1 S1 105.85(11) . . ?
C8 C1 H1 108.3 . . ?
C3 C2 C1 120.20(15) . . ?
C3 C2 C7 116.13(16) . . ?
C7 C2 C1 123.57(15) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.72(17) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.41(18) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.61(17) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 120.4 . . ?
C5 C6 C7 119.23(17) . . ?
C7 C6 H6 120.4 . . ?
C2 C7 N1 122.00(15) . . ?
C6 C7 N1 115.13(15) . . ?
C6 C7 C2 122.82(17) . . ?
O3 C8 C1 119.52(16) . . ?
O3 C8 C9 120.56(16) . . ?
C9 C8 C1 119.75(15) . . ?
C10 C9 C8 116.13(16) . . ?
C14 C9 C8 126.12(15) . . ?
C14 C9 C10 117.74(16) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.27(17) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.55(17) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.64(17) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.51(17) . . ?
C14 C13 H13 120.2 . . ?
O4 C14 C9 116.93(15) . . ?
C13 C14 O4 121.78(15) . . ?
C13 C14 C9 121.25(16) . . ?
O4 C15 C20 122.70(15) . . ?
C16 C15 O4 118.11(15) . . ?
C16 C15 C20 118.72(16) . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.13(17) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.73(18) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.74(18) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.56(18) . . ?
C20 C19 H19 120.2 . . ?
C15 C20 N2 121.72(15) . . ?
C19 C20 N2 117.18(16) . . ?
C19 C20 C15 121.10(16) . . ?
S2 C21 S1 117.90(11) . . ?
S3 C21 S1 122.33(18) . . ?
C22 C21 S1 128.3(3) . . ?
C22 C21 S2 113.8(3) . . ?
C25 C21 S1 129.3(5) . . ?
C25 C21 S3 108.0(5) . . ?
C21 C22 H22 124.0 . . ?
C21 C22 C23 112.1(5) . . ?
C23 C22 H22 124.0 . . ?
C22 C23 H23 124.3 . . ?
C24 C23 C22 111.5(6) . . ?
C24 C23 H23 124.3 . . ?
S2 C24 H24 124.0 . . ?
C23 C24 S2 112.0(5) . . ?
C23 C24 H24 124.0 . . ?
C21 C25 H25 124.1 . . ?
C21 C25 C26 111.8(11) . . ?
C26 C25 H25 124.1 . . ?
C25 C26 H26 125.8 . . ?
C27 C26 C25 108.4(17) . . ?
C27 C26 H26 125.8 . . ?
S3 C27 H27 124.6 . . ?
C26 C27 S3 110.8(15) . . ?
C26 C27 H27 124.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C2 C3 -64.37(19) . . . . ?
S1 C1 C2 C7 119.43(16) . . . . ?
S1 C1 C8 O3 65.00(18) . . . . ?
S1 C1 C8 C9 -110.31(15) . . . . ?
S1 C21 C22 C23 177.3(5) . . . . ?
S1 C21 C25 C26 171.5(9) . . . . ?
S2 C21 C22 C23 -1.0(8) . . . . ?
S3 C21 C25 C26 -14.8(15) . . . . ?
O1 N1 C7 C2 146.35(17) . . . . ?
O1 N1 C7 C6 -36.0(2) . . . . ?
O2 N1 C7 C2 -37.0(2) . . . . ?
O2 N1 C7 C6 140.68(16) . . . . ?
O3 C8 C9 C10 -25.7(2) . . . . ?
O3 C8 C9 C14 155.17(18) . . . . ?
O4 C15 C16 C17 172.33(15) . . . . ?
O4 C15 C20 N2 8.4(2) . . . . ?
O4 C15 C20 C19 -171.07(15) . . . . ?
O5 N2 C20 C15 20.6(2) . . . . ?
O5 N2 C20 C19 -159.95(16) . . . . ?
O6 N2 C20 C15 -158.67(16) . . . . ?
O6 N2 C20 C19 20.8(2) . . . . ?
O7 S1 C1 C2 176.50(12) . . . . ?
O7 S1 C1 C8 52.25(13) . . . . ?
O7 S1 C21 S2 -158.59(11) . . . . ?
O7 S1 C21 S3 23.3(3) . . . . ?
O7 S1 C21 C22 23.2(5) . . . . ?
O7 S1 C21 C25 -163.8(9) . . . . ?
O8 S1 C1 C2 45.80(14) . . . . ?
O8 S1 C1 C8 -78.45(13) . . . . ?
O8 S1 C21 S2 -27.06(14) . . . . ?
O8 S1 C21 S3 154.8(2) . . . . ?
O8 S1 C21 C22 154.7(5) . . . . ?
O8 S1 C21 C25 -32.3(9) . . . . ?
C1 S1 C21 S2 89.58(13) . . . . ?
C1 S1 C21 S3 -88.6(3) . . . . ?
C1 S1 C21 C22 -88.7(5) . . . . ?
C1 S1 C21 C25 84.3(9) . . . . ?
C1 C2 C3 C4 -176.68(16) . . . . ?
C1 C2 C7 N1 -8.3(3) . . . . ?
C1 C2 C7 C6 174.20(16) . . . . ?
C1 C8 C9 C10 149.53(16) . . . . ?
C1 C8 C9 C14 -29.6(3) . . . . ?
C2 C1 C8 O3 -59.0(2) . . . . ?
C2 C1 C8 C9 125.72(16) . . . . ?
C2 C3 C4 C5 2.0(3) . . . . ?
C3 C2 C7 N1 175.35(15) . . . . ?
C3 C2 C7 C6 -2.1(3) . . . . ?
C3 C4 C5 C6 -1.5(3) . . . . ?
C4 C5 C6 C7 -0.8(3) . . . . ?
C5 C6 C7 N1 -174.98(16) . . . . ?
C5 C6 C7 C2 2.7(3) . . . . ?
C7 C2 C3 C4 -0.2(3) . . . . ?
C8 C1 C2 C3 55.7(2) . . . . ?
C8 C1 C2 C7 -120.46(18) . . . . ?
C8 C9 C10 C11 -177.68(16) . . . . ?
C8 C9 C14 O4 -5.0(3) . . . . ?
C8 C9 C14 C13 177.43(16) . . . . ?
C9 C10 C11 C12 -0.1(3) . . . . ?
C10 C9 C14 O4 175.89(15) . . . . ?
C10 C9 C14 C13 -1.6(3) . . . . ?
C10 C11 C12 C13 -1.3(3) . . . . ?
C11 C12 C13 C14 1.1(3) . . . . ?
C12 C13 C14 O4 -177.04(16) . . . . ?
C12 C13 C14 C9 0.4(3) . . . . ?
C14 O4 C15 C16 98.43(18) . . . . ?
C14 O4 C15 C20 -89.52(19) . . . . ?
C14 C9 C10 C11 1.5(3) . . . . ?
C15 O4 C14 C9 169.58(14) . . . . ?
C15 O4 C14 C13 -12.9(2) . . . . ?
C15 C16 C17 C18 -0.3(3) . . . . ?
C16 C15 C20 N2 -179.64(15) . . . . ?
C16 C15 C20 C19 0.9(2) . . . . ?
C16 C17 C18 C19 -0.3(3) . . . . ?
C17 C18 C19 C20 1.2(3) . . . . ?
C18 C19 C20 N2 179.04(15) . . . . ?
C18 C19 C20 C15 -1.5(3) . . . . ?
C20 C15 C16 C17 0.0(3) . . . . ?
C21 S1 C1 C2 -68.71(13) . . . . ?
C21 S1 C1 C8 167.04(12) . . . . ?
C21 S2 C24 C23 -8.4(5) . . . . ?
C21 S3 C27 C26 19.3(18) . . . . ?
C21 C22 C23 C24 -5.4(10) . . . . ?
C21 C25 C26 C27 29(2) . . . . ?
C22 C23 C24 S2 9.4(9) . . . . ?
C24 S2 C21 S1 -173.2(2) . . . . ?
C24 S2 C21 C22 5.3(4) . . . . ?
C25 C26 C27 S3 -30(2) . . . . ?
C27 S3 C21 S1 172.2(9) . . . . ?
C27 S3 C21 C25 -2.0(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.104
_oxdiff_exptl_absorpt_empirical_full_min 0.548
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_k11108-myc-d(lyf808)_auto
_database_code_depnum_ccdc_archive 'CCDC 2244562'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2023-02-25 deposited with the CCDC.	2025-04-11 downloaded from the CCDC.
;
_audit_creation_date             2022-08-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.333(C27 H18 Cl2 N2 O8 S)'
_chemical_formula_sum            'C9 H6 Cl0.67 N0.67 O2.67 S0.33'
_chemical_formula_weight         200.46
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   9.5100(2)
_cell_length_b                   10.9393(3)
_cell_length_c                   14.4361(2)
_cell_angle_alpha                80.891(2)
_cell_angle_beta                 88.429(2)
_cell_angle_gamma                81.563(2)
_cell_volume                     1466.83(6)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    18881
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      26.9120
_cell_measurement_theta_min      1.9040
_shelx_estimated_absorpt_T_max   0.875
_shelx_estimated_absorpt_T_min   0.848
_exptl_absorpt_coefficient_mu    0.342
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30871
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.165
_diffrn_ambient_temperature      130(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 0.994
_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    1.76    --   10.60  82.00  30.00  234
  2  ω    -17.00 100.00   0.50    1.76    --   10.60  82.00 -60.00  234
  3  ω    -20.00 100.00   0.50    1.76    --   10.60  57.00 -90.00  240
  4  ω    -79.00  36.00   0.50    1.76    --   10.60 -77.00 150.00  230
  5  ω    -17.00 100.00   0.50    1.76    --   10.60  82.00 120.00  234
  6  ω    -27.00 100.00   0.50    1.76    --   10.60  37.00  90.00  254
  7  ω    -15.00 100.00   0.50    1.76    --   10.60  77.00 -90.00  230
  8  ω    -17.00 100.00   0.50    1.76    --   10.60  82.00   0.00  234
  9  ω    -79.00  26.00   0.50    1.76    --   10.60 -77.00 120.00  210
 10  ω     -7.00  33.00   0.50    1.76    --   10.60  82.00-180.00   80
 11  ω     47.00  84.00   0.50    1.76    --   10.60  82.00-180.00   74
 12  ω    -13.00  48.00   0.50    1.76    --   10.60  82.00-120.00  122
 13  ω    -31.00  59.00   0.50    1.76    --  -10.90  57.00-180.00  180
 14  ω    -56.00 -30.00   0.50    1.76    --  -10.90 -82.00  90.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0159909000
_diffrn_orient_matrix_UB_12      -0.0256183000
_diffrn_orient_matrix_UB_13      0.0466936000
_diffrn_orient_matrix_UB_21      0.0043727000
_diffrn_orient_matrix_UB_22      0.0582451000
_diffrn_orient_matrix_UB_23      0.0146227000
_diffrn_orient_matrix_UB_31      -0.0735564000
_diffrn_orient_matrix_UB_32      0.0188454000
_diffrn_orient_matrix_UB_33      -0.0090628000
_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                4601
_reflns_number_total             5122
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         5122
_refine_ls_number_restraints     215
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.086
_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)+(0.0503P)²+1.2755P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1076
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl2-C27 \\sim Cl-C30
 with sigma of 0.02
 C23-C25 \\sim C31-C28
 with sigma of 0.04
 C22-C23 \\sim C22-C31
 with sigma of 0.02
 C22-C27 \\sim C22-C30
 with sigma of 0.02
 C26-C25 \\sim C29-C28
 with sigma of 0.02
 C22-N2 \\sim C22-N1A
 with sigma of 0.04
 C23-O8 \\sim C31-O0
 with sigma of 0.04
 C23-C24 \\sim C31-C32
 with sigma of 0.02
 C25-C27 \\sim C28-C30
 with sigma of 0.04
 C23-N2 \\sim C31-N1A
 with sigma of 0.02
 C24-N2 \\sim C32-N1A
 with sigma of 0.04
 O7-O8 \\sim O00U-O0
 with sigma of 0.04
 C26-C27 \\sim C29-C30
 with sigma of 0.02
 C25-C24 \\sim C28-C32
 with sigma of 0.02
 C26-C24 \\sim C29-C32
 with sigma of 0.04
 C23-O7 \\sim C31-O00U
 with sigma of 0.04
 O7-N2 \\sim O00U-N1A
 with sigma of 0.02
 O8-N2 \\sim O0-N1A
 with sigma of 0.02
 Cl2-C22 \\sim Cl-C22
 with sigma of 0.04
 Cl2-C26 \\sim Cl-C29
 with sigma of 0.04
 C22-C26 \\sim C22-C29
 with sigma of 0.04
 C22-C24 \\sim C22-C32
 with sigma of 0.04
3. Rigid bond restraints
 O3, N1
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
4. Uiso/Uaniso restraints and constraints
Uanis(C16) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C9) \\sim Ueq,
Uanis(C23) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C27)
\\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C17) \\sim Ueq,
Uanis(C10) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C19)
\\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C13) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C4)
\\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C31) \\sim Ueq,
Uanis(C32) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C30)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
5. Others
 Sof(O00U)=Sof(N1A)=Sof(O0)=Sof(C31)=Sof(C32)=Sof(H32)=Sof(C28)=Sof(H28)=
 Sof(C29)=Sof(H29)=Sof(C30)=Sof(Cl)=1-FVAR(1)
 Sof(Cl2)=Sof(C26)=Sof(H26)=Sof(C23)=Sof(C25)=Sof(H25)=Sof(C27)=Sof(C24)=
 Sof(H24)=Sof(O7)=Sof(O8)=Sof(N2)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C26(H26), C25(H25), C20(H20), C24(H24), C17(H17), C6(H6), C19(H19), C18(H18),
 C5(H5), C11(H11), C13(H13), C12(H12), C2(H2), C3(H3), C32(H32), C28(H28),
 C29(H29)
6.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.54588(5) 0.67765(5) 0.71720(4) 0.02311(13) Uani 1 1 d . . . . .
Cl1 Cl 0.76004(6) 0.49019(6) 0.54732(4) 0.03543(15) Uani 1 1 d . . . . .
Cl2 Cl 0.9091(3) 0.1417(4) 0.9108(2) 0.0408(7) Uani 0.675(4) 1 d D . P A 1
O6 O 0.64719(16) 0.26404(14) 0.82505(10) 0.0264(3) Uani 1 1 d . . . . .
O1 O 0.61521(16) 0.71781(14) 0.79231(11) 0.0297(4) Uani 1 1 d . . . . .
O2 O 0.57478(17) 0.73221(14) 0.62279(11) 0.0312(4) Uani 1 1 d . . . . .
O5 O 0.42569(17) 0.50191(14) 0.62176(11) 0.0312(4) Uani 1 1 d . . . . .
O4 O 0.8337(2) 0.5541(2) 0.95985(13) 0.0534(5) Uani 1 1 d . . . . .
C16 C 0.5606(2) 0.30540(19) 0.66910(14) 0.0245(4) Uani 1 1 d . U . . .
C15 C 0.5228(2) 0.44281(19) 0.66930(14) 0.0232(4) Uani 1 1 d . U . . .
C21 C 0.6136(2) 0.2181(2) 0.74536(14) 0.0244(4) Uani 1 1 d . U . . .
C8 C 0.5999(2) 0.50917(19) 0.73443(15) 0.0213(4) Uani 1 1 d . U . . .
C22 C 0.6268(2) 0.19662(19) 0.91208(14) 0.0235(4) Uani 1 1 d D U . . .
C26 C 0.7374(11) 0.0722(15) 1.0513(8) 0.027(2) Uani 0.675(4) 1 d D U P A 1
H26 H 0.821463 0.029219 1.082253 0.033 Uiso 0.675(4) 1 calc R U P A 1
C9 C 0.7602(2) 0.48586(19) 0.73775(15) 0.0246(4) Uani 1 1 d . U . . .
C23 C 0.4898(12) 0.1971(18) 0.9581(9) 0.024(3) Uani 0.675(4) 1 d D U P A 1
C1 C 0.3617(2) 0.7026(2) 0.73896(16) 0.0271(5) Uani 1 1 d . U . . .
C25 C 0.6070(10) 0.0718(11) 1.0942(7) 0.0252(19) Uani 0.675(4) 1 d D U P A 1
H25 H 0.600411 0.028361 1.156226 0.030 Uiso 0.675(4) 1 calc R U P A 1
C27 C 0.7420(12) 0.1384(14) 0.9601(9) 0.027(3) Uani 0.675(4) 1 d D U P A 1
C20 C 0.6349(2) 0.0910(2) 0.74125(16) 0.0303(5) Uani 1 1 d . U . . .
H20 H 0.669429 0.032718 0.794533 0.036 Uiso 1 1 calc R U . . .
C24 C 0.4845(11) 0.1341(13) 1.0482(8) 0.024(2) Uani 0.675(4) 1 d D U P A 1
H24 H 0.395469 0.133248 1.079562 0.029 Uiso 0.675(4) 1 calc R U P A 1
C17 C 0.5315(3) 0.2612(2) 0.58709(16) 0.0314(5) Uani 1 1 d . U . . .
H17 H 0.495049 0.319024 0.534108 0.038 Uiso 1 1 calc R U . . .
C10 C 0.8394(3) 0.4808(2) 0.81918(16) 0.0307(5) Uani 1 1 d . U . . .
O7 O 0.3711(3) 0.3626(3) 0.8521(2) 0.0382(7) Uani 0.675(4) 1 d D . P A 1
C6 C 0.3125(2) 0.6708(2) 0.82998(17) 0.0315(5) Uani 1 1 d . U . . .
H6 H 0.375744 0.628029 0.878231 0.038 Uiso 1 1 calc R U . . .
C14 C 0.8423(2) 0.4772(2) 0.65584(16) 0.0319(5) Uani 1 1 d . U . . .
C19 C 0.6059(3) 0.0494(2) 0.65944(17) 0.0359(6) Uani 1 1 d . U . . .
H19 H 0.620764 -0.037582 0.656205 0.043 Uiso 1 1 calc R U . . .
C18 C 0.5548(3) 0.1350(2) 0.58159(17) 0.0376(6) Uani 1 1 d . U . . .
H18 H 0.536059 0.106635 0.524903 0.045 Uiso 1 1 calc R U . . .
C5 C 0.1693(3) 0.7029(2) 0.8487(2) 0.0407(6) Uani 1 1 d . U . . .
H5 H 0.134037 0.680342 0.910295 0.049 Uiso 1 1 calc R U . . .
C11 C 0.9877(3) 0.4627(2) 0.82081(18) 0.0384(6) Uani 1 1 d . U . . .
H11 H 1.037265 0.458096 0.877773 0.046 Uiso 1 1 calc R U . . .
O8 O 0.2520(3) 0.2262(2) 0.9292(2) 0.0457(8) Uani 0.675(4) 1 d D . P A 1
C13 C 0.9896(3) 0.4591(3) 0.65600(19) 0.0423(6) Uani 1 1 d . U . . .
H13 H 1.041077 0.451880 0.599317 0.051 Uiso 1 1 calc R U . . .
C12 C 1.0604(3) 0.4517(3) 0.7384(2) 0.0446(6) Uani 1 1 d . U . . .
H12 H 1.161354 0.438720 0.738539 0.054 Uiso 1 1 calc R U . . .
C2 C 0.2710(3) 0.7607(2) 0.6671(2) 0.0434(6) Uani 1 1 d . U . . .
H2 H 0.305163 0.777787 0.604651 0.052 Uiso 1 1 calc R U . . .
C4 C 0.0772(3) 0.7668(2) 0.7796(2) 0.0486(7) Uani 1 1 d . U . . .
C3 C 0.1292(3) 0.7934(3) 0.6884(2) 0.0547(8) Uani 1 1 d . U . . .
H3 H 0.065762 0.834970 0.639923 0.066 Uiso 1 1 calc R U . . .
C7 C -0.0761(3) 0.8093(3) 0.8018(3) 0.0747(10) Uani 1 1 d . U . . .
H7A H -0.094747 0.781377 0.868305 0.112 Uiso 1 1 calc R U . . .
H7B H -0.137585 0.773350 0.763231 0.112 Uiso 1 1 calc R U . . .
H7C H -0.095860 0.900795 0.788242 0.112 Uiso 1 1 calc R U . . .
N2 N 0.3624(15) 0.2668(15) 0.9090(8) 0.025(2) Uani 0.675(4) 1 d D . P A 1
O00U O 0.9139(6) 0.0948(8) 0.8514(5) 0.062(2) Uani 0.325(4) 1 d D . P A 2
N1A N 0.8886(19) 0.125(2) 0.9286(13) 0.037(6) Uani 0.325(4) 1 d D . P A 2
O0 O 0.9781(6) 0.1540(6) 0.9759(5) 0.0549(19) Uani 0.325(4) 1 d D . P A 2
C31 C 0.746(2) 0.124(3) 0.9698(15) 0.016(4) Uani 0.325(4) 1 d D U P A 2
C32 C 0.714(2) 0.072(3) 1.0597(15) 0.020(4) Uani 0.325(4) 1 d D U P A 2
H32 H 0.789110 0.028152 1.099280 0.024 Uiso 0.325(4) 1 calc R U P A 2
C28 C 0.5762(18) 0.083(2) 1.0945(13) 0.015(3) Uani 0.325(4) 1 d D U P A 2
H28 H 0.558254 0.045511 1.156894 0.018 Uiso 0.325(4) 1 calc R U P A 2
C29 C 0.466(2) 0.146(3) 1.0391(15) 0.020(4) Uani 0.325(4) 1 d D U P A 2
H29 H 0.369957 0.152596 1.060752 0.024 Uiso 0.325(4) 1 calc R U P A 2
C30 C 0.502(2) 0.200(3) 0.9485(16) 0.018(5) Uani 0.325(4) 1 d D U P A 2
Cl Cl 0.3532(10) 0.2764(12) 0.8851(6) 0.0369(16) Uani 0.325(4) 1 d D . P A 2
N1 N 0.7705(2) 0.49871(19) 0.90977(14) 0.0357(4) Uani 1 1 d . U . . .
O3 O 0.66258(19) 0.46148(16) 0.93349(10) 0.0379(4) Uani 1 1 d . U . . .
H8 H 0.565(3) 0.482(2) 0.7925(18) 0.032(6) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.4418(15) . ?
S1 O2 1.4349(16) . ?
S1 C8 1.818(2) . ?
S1 C1 1.760(2) . ?
Cl1 C14 1.747(2) . ?
Cl2 C27 1.727(11) . ?
O6 C21 1.389(3) . ?
O6 C22 1.377(2) . ?
O5 C15 1.208(3) . ?
O4 N1 1.233(3) . ?
C16 C15 1.494(3) . ?
C16 C21 1.391(3) . ?
C16 C17 1.397(3) . ?
C15 C8 1.536(3) . ?
C21 C20 1.386(3) . ?
C8 C9 1.509(3) . ?
C8 H8 0.92(3) . ?
C22 C23 1.446(11) . ?
C22 C27 1.335(12) . ?
C22 C31 1.481(19) . ?
C22 C30 1.28(2) . ?
C26 H26 0.9500 . ?
C26 C25 1.371(12) . ?
C26 C27 1.401(14) . ?
C9 C10 1.403(3) . ?
C9 C14 1.407(3) . ?
C23 C24 1.376(14) . ?
C23 N2 1.468(15) . ?
C1 C6 1.391(3) . ?
C1 C2 1.379(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.389(13) . ?
C20 H20 0.9500 . ?
C20 C19 1.379(3) . ?
C24 H24 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.380(3) . ?
C10 C11 1.395(3) . ?
C10 N1 1.474(3) . ?
O7 N2 1.237(15) . ?
C6 H6 0.9500 . ?
C6 C5 1.386(3) . ?
C14 C13 1.386(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.392(3) . ?
C18 H18 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.378(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.373(4) . ?
O8 N2 1.209(15) . ?
C13 H13 0.9500 . ?
C13 C12 1.368(4) . ?
C12 H12 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.383(4) . ?
C4 C3 1.396(5) . ?
C4 C7 1.506(4) . ?
C3 H3 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
O00U N1A 1.222(19) . ?
N1A O0 1.212(19) . ?
N1A C31 1.46(2) . ?
C31 C32 1.38(2) . ?
C32 H32 0.9500 . ?
C32 C28 1.39(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.37(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.40(2) . ?
C30 Cl 1.74(2) . ?
N1 O3 1.182(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
O1 S1 C8 103.80(9) . . ?
O1 S1 C1 107.40(10) . . ?
O2 S1 O1 117.89(10) . . ?
O2 S1 C8 110.72(9) . . ?
O2 S1 C1 109.68(10) . . ?
C1 S1 C8 106.68(10) . . ?
C22 O6 C21 119.25(16) . . ?
C21 C16 C15 125.34(19) . . ?
C21 C16 C17 117.85(19) . . ?
C17 C16 C15 116.69(18) . . ?
O5 C15 C16 120.19(19) . . ?
O5 C15 C8 119.08(18) . . ?
C16 C15 C8 120.61(18) . . ?
O6 C21 C16 117.05(18) . . ?
C20 C21 O6 121.48(19) . . ?
C20 C21 C16 121.5(2) . . ?
S1 C8 H8 104.0(16) . . ?
C15 C8 S1 113.15(14) . . ?
C15 C8 H8 103.2(16) . . ?
C9 C8 S1 107.42(14) . . ?
C9 C8 C15 118.93(17) . . ?
C9 C8 H8 109.1(16) . . ?
O6 C22 C23 123.5(5) . . ?
O6 C22 C31 122.3(8) . . ?
C27 C22 O6 117.7(5) . . ?
C27 C22 C23 118.4(5) . . ?
C30 C22 O6 120.3(9) . . ?
C30 C22 C31 117.3(8) . . ?
C25 C26 H26 121.3 . . ?
C25 C26 C27 117.5(10) . . ?
C27 C26 H26 121.3 . . ?
C10 C9 C8 123.9(2) . . ?
C10 C9 C14 114.5(2) . . ?
C14 C9 C8 121.40(19) . . ?
C22 C23 N2 119.6(10) . . ?
C24 C23 C22 118.1(9) . . ?
C24 C23 N2 122.2(11) . . ?
C6 C1 S1 118.79(17) . . ?
C2 C1 S1 119.3(2) . . ?
C2 C1 C6 121.7(2) . . ?
C26 C25 H25 119.6 . . ?
C26 C25 C24 120.9(7) . . ?
C24 C25 H25 119.6 . . ?
C22 C27 Cl2 120.4(8) . . ?
C22 C27 C26 123.8(9) . . ?
C26 C27 Cl2 115.8(9) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 C21 119.7(2) . . ?
C19 C20 H20 120.2 . . ?
C23 C24 C25 121.2(9) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.2(2) . . ?
C18 C17 H17 119.4 . . ?
C9 C10 N1 121.8(2) . . ?
C11 C10 C9 123.4(2) . . ?
C11 C10 N1 114.8(2) . . ?
C1 C6 H6 120.7 . . ?
C5 C6 C1 118.5(2) . . ?
C5 C6 H6 120.7 . . ?
C9 C14 Cl1 120.39(17) . . ?
C13 C14 Cl1 116.69(19) . . ?
C13 C14 C9 122.9(2) . . ?
C20 C19 H19 120.0 . . ?
C20 C19 C18 120.0(2) . . ?
C18 C19 H19 120.0 . . ?
C17 C18 C19 119.8(2) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C6 C5 H5 119.4 . . ?
C4 C5 C6 121.2(3) . . ?
C4 C5 H5 119.4 . . ?
C10 C11 H11 120.7 . . ?
C12 C11 C10 118.6(2) . . ?
C12 C11 H11 120.7 . . ?
C14 C13 H13 120.2 . . ?
C12 C13 C14 119.5(2) . . ?
C12 C13 H13 120.2 . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.0(2) . . ?
C13 C12 H12 119.5 . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.3(3) . . ?
C3 C2 H2 120.9 . . ?
C5 C4 C3 118.7(3) . . ?
C5 C4 C7 121.0(3) . . ?
C3 C4 C7 120.3(3) . . ?
C2 C3 C4 121.4(3) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O7 N2 C23 120.1(13) . . ?
O8 N2 C23 116.2(12) . . ?
O8 N2 O7 123.6(10) . . ?
O00U N1A C31 120.4(18) . . ?
O0 N1A O00U 123.0(14) . . ?
O0 N1A C31 116.6(17) . . ?
N1A C31 C22 116.5(16) . . ?
C32 C31 C22 116.8(15) . . ?
C32 C31 N1A 126.5(18) . . ?
C31 C32 H32 118.8 . . ?
C31 C32 C28 122.3(18) . . ?
C28 C32 H32 118.8 . . ?
C32 C28 H28 119.8 . . ?
C29 C28 C32 120.3(14) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 121.9 . . ?
C28 C29 C30 116.1(18) . . ?
C30 C29 H29 121.9 . . ?
C22 C30 C29 127.1(17) . . ?
C22 C30 Cl 121.1(14) . . ?
C29 C30 Cl 111.8(15) . . ?
O4 N1 C10 115.6(2) . . ?
O3 N1 O4 122.0(2) . . ?
O3 N1 C10 122.38(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C8 C9 C10 85.0(2) . . . . ?
S1 C8 C9 C14 -89.9(2) . . . . ?
S1 C1 C6 C5 173.15(17) . . . . ?
S1 C1 C2 C3 -172.0(2) . . . . ?
Cl1 C14 C13 C12 178.2(2) . . . . ?
O6 C21 C20 C19 -177.2(2) . . . . ?
O6 C22 C23 C24 -174.8(12) . . . . ?
O6 C22 C23 N2 3(2) . . . . ?
O6 C22 C27 Cl2 -3.5(15) . . . . ?
O6 C22 C27 C26 176.5(13) . . . . ?
O6 C22 C31 N1A -2(3) . . . . ?
O6 C22 C31 C32 173(2) . . . . ?
O6 C22 C30 C29 -174(3) . . . . ?
O6 C22 C30 Cl 7(4) . . . . ?
O1 S1 C8 C15 172.55(15) . . . . ?
O1 S1 C8 C9 -54.19(16) . . . . ?
O1 S1 C1 C6 -42.8(2) . . . . ?
O1 S1 C1 C2 132.78(19) . . . . ?
O2 S1 C8 C15 -60.02(17) . . . . ?
O2 S1 C8 C9 73.25(16) . . . . ?
O2 S1 C1 C6 -172.04(16) . . . . ?
O2 S1 C1 C2 3.5(2) . . . . ?
O5 C15 C8 S1 -8.0(3) . . . . ?
O5 C15 C8 C9 -135.5(2) . . . . ?
C16 C15 C8 S1 175.92(15) . . . . ?
C16 C15 C8 C9 48.5(3) . . . . ?
C16 C21 C20 C19 1.3(3) . . . . ?
C16 C17 C18 C19 1.1(4) . . . . ?
C15 C16 C21 O6 -6.7(3) . . . . ?
C15 C16 C21 C20 174.7(2) . . . . ?
C15 C16 C17 C18 -176.2(2) . . . . ?
C15 C8 C9 C10 -144.9(2) . . . . ?
C15 C8 C9 C14 40.2(3) . . . . ?
C21 O6 C22 C23 -79.4(10) . . . . ?
C21 O6 C22 C27 107.7(8) . . . . ?
C21 O6 C22 C31 105.3(14) . . . . ?
C21 O6 C22 C30 -79(2) . . . . ?
C21 C16 C15 O5 -146.9(2) . . . . ?
C21 C16 C15 C8 29.1(3) . . . . ?
C21 C16 C17 C18 -0.1(4) . . . . ?
C21 C20 C19 C18 -0.3(4) . . . . ?
C8 S1 C1 C6 68.00(19) . . . . ?
C8 S1 C1 C2 -116.4(2) . . . . ?
C8 C9 C10 C11 -178.1(2) . . . . ?
C8 C9 C10 N1 -0.2(3) . . . . ?
C8 C9 C14 Cl1 -1.3(3) . . . . ?
C8 C9 C14 C13 178.3(2) . . . . ?
C22 O6 C21 C16 145.8(2) . . . . ?
C22 O6 C21 C20 -35.6(3) . . . . ?
C22 C23 C24 C25 0(3) . . . . ?
C22 C23 N2 O7 -31(2) . . . . ?
C22 C23 N2 O8 150.4(13) . . . . ?
C22 C31 C32 C28 2(5) . . . . ?
C26 C25 C24 C23 1(2) . . . . ?
C9 C10 C11 C12 1.3(4) . . . . ?
C9 C10 N1 O4 -144.4(2) . . . . ?
C9 C10 N1 O3 36.3(3) . . . . ?
C9 C14 C13 C12 -1.4(4) . . . . ?
C23 C22 C27 Cl2 -176.7(11) . . . . ?
C23 C22 C27 C26 3(2) . . . . ?
C1 S1 C8 C15 59.27(17) . . . . ?
C1 S1 C8 C9 -167.46(14) . . . . ?
C1 C6 C5 C4 -1.2(3) . . . . ?
C1 C2 C3 C4 -1.2(4) . . . . ?
C25 C26 C27 Cl2 177.4(13) . . . . ?
C25 C26 C27 C22 -3(2) . . . . ?
C27 C22 C23 C24 -2(2) . . . . ?
C27 C22 C23 N2 176.3(14) . . . . ?
C27 C26 C25 C24 0(2) . . . . ?
C20 C19 C18 C17 -0.9(4) . . . . ?
C24 C23 N2 O7 147.1(16) . . . . ?
C24 C23 N2 O8 -31(2) . . . . ?
C17 C16 C15 O5 28.8(3) . . . . ?
C17 C16 C15 C8 -155.1(2) . . . . ?
C17 C16 C21 O6 177.51(19) . . . . ?
C17 C16 C21 C20 -1.1(3) . . . . ?
C10 C9 C14 Cl1 -176.62(17) . . . . ?
C10 C9 C14 C13 2.9(3) . . . . ?
C10 C11 C12 C13 0.5(4) . . . . ?
C6 C1 C2 C3 3.4(4) . . . . ?
C6 C5 C4 C3 3.3(4) . . . . ?
C6 C5 C4 C7 -175.7(3) . . . . ?
C14 C9 C10 C11 -2.9(3) . . . . ?
C14 C9 C10 N1 175.0(2) . . . . ?
C14 C13 C12 C11 -0.4(4) . . . . ?
C5 C4 C3 C2 -2.1(4) . . . . ?
C11 C10 N1 O4 33.7(3) . . . . ?
C11 C10 N1 O3 -145.6(2) . . . . ?
C2 C1 C6 C5 -2.3(3) . . . . ?
C7 C4 C3 C2 176.9(3) . . . . ?
N2 C23 C24 C25 -178.1(16) . . . . ?
O00U N1A C31 C22 -54(3) . . . . ?
O00U N1A C31 C32 132(3) . . . . ?
N1A C31 C32 C28 176(3) . . . . ?
O0 N1A C31 C22 128(2) . . . . ?
O0 N1A C31 C32 -46(4) . . . . ?
C31 C22 C30 C29 2(5) . . . . ?
C31 C22 C30 Cl -177(2) . . . . ?
C31 C32 C28 C29 0(5) . . . . ?
C32 C28 C29 C30 -1(5) . . . . ?
C28 C29 C30 C22 0(6) . . . . ?
C28 C29 C30 Cl 180(2) . . . . ?
C30 C22 C31 N1A -178(3) . . . . ?
C30 C22 C31 C32 -3(4) . . . . ?
N1 C10 C11 C12 -176.7(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 284.6 88.7 ?

_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 1.347
_oxdiff_exptl_absorpt_empirical_full_min 0.803
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_k11110-myc-f(lyf1006)_auto
_database_code_depnum_ccdc_archive 'CCDC 2244560'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2023-02-25 deposited with the CCDC.	2025-04-11 downloaded from the CCDC.
;
_audit_creation_date             2022-10-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.4(C27 H17 F3 N2 O8 S)'
_chemical_formula_sum            'C10.80 H6.80 F1.20 N0.80 O3.20 S0.40'
_chemical_formula_weight         234.59
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   8.30070(10)
_cell_length_b                   9.92720(10)
_cell_length_c                   16.4260(2)
_cell_angle_alpha                104.0290(10)
_cell_angle_beta                 91.0020(10)
_cell_angle_gamma                107.6750(10)
_cell_volume                     1245.10(3)
_cell_formula_units_Z            5
_cell_measurement_reflns_used    33248
_cell_measurement_temperature    135(2)
_cell_measurement_theta_max      27.0080
_cell_measurement_theta_min      2.2180
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.994
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            54640
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.127
_diffrn_reflns_theta_min         2.230
_diffrn_ambient_temperature      135(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 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00 100.00   0.50    5.31    --   10.60 -24.00 -49.00  358
  2  ω   -100.00  78.00   0.50    5.31    --  -10.90 -24.00 -49.00  356
  3  ω   -100.00  78.00   0.50    5.31    --  -10.90  24.00 114.00  356
  4  ω    -79.00 100.00   0.50    5.31    --   10.60  24.00 114.00  358
  5  ω    -15.00 100.00   0.50    5.31    --   10.60  77.00 -60.00  230
  6  ω    -15.00 100.00   0.50    5.31    --   10.60  77.00-150.00  230
  7  ω    -15.00 100.00   0.50    5.31    --   10.60  77.00 120.00  230
  8  ω    -17.00 100.00   0.50    5.31    --   10.60  82.00  30.00  234
  9  ω    -15.00 100.00   0.50    5.31    --   10.60  77.00-180.00  230
 10  ω    -17.00 100.00   0.50    5.31    --   10.60  82.00 150.00  234
 11  ω    -17.00 100.00   0.50    5.31    --   10.60  82.00 -90.00  234
 12  ω    -17.00 100.00   0.50    5.31    --   10.60  82.00-120.00  234
 13  ω    -15.00 100.00   0.50    5.31    --   10.60  77.00   0.00  230
 14  ω   -100.00  20.00   0.50    5.31    --  -10.90 -57.00 -30.00  240
 15  ω   -100.00  17.00   0.50    5.31    --  -10.90 -82.00 -30.00  234
 16  ω   -100.00  17.00   0.50    5.31    --  -10.90 -82.00-150.00  234
 17  ω   -100.00  17.00   0.50    5.31    --  -10.90 -82.00 -60.00  234
 18  ω    -79.00  41.00   0.50    5.31    --   10.60 -57.00-150.00  240
 19  ω    -79.00  36.00   0.50    5.31    --   10.60 -77.00 -60.00  230
 20  ω    -79.00 -54.00   0.50    5.31    --   10.60 -82.00  90.00   50
 21  ω    -38.00  79.00   0.50    5.31    --  -10.90  82.00 150.00  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      -0.0301083000
_diffrn_orient_matrix_UB_12      -0.0662502000
_diffrn_orient_matrix_UB_13      0.0123752000
_diffrn_orient_matrix_UB_21      -0.0786423000
_diffrn_orient_matrix_UB_22      0.0128153000
_diffrn_orient_matrix_UB_23      0.0074919000
_diffrn_orient_matrix_UB_31      -0.0321092000
_diffrn_orient_matrix_UB_32      -0.0384442000
_diffrn_orient_matrix_UB_33      -0.0423227000
_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                4534
_reflns_number_total             5289
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.954
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0493
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0579P)²+1.2775P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1309
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C22(H22), C5(H5), C7(H7), C8(H8), C14(H14), C16(H16), C17(H17),
 C19(H19), C26(H26), C11(H11), C24(H24), C13(H13), C12(H12), C18(H18), C25(H25)
;
_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 0.21988(6) 0.83617(5) 0.18594(3) 0.02180(14) Uani 1 1 d . . . . .
O4 O 0.52768(19) 0.54352(15) 0.18168(9) 0.0274(3) Uani 1 1 d . . . . .
O1 O 0.07387(19) 0.70720(17) 0.16987(9) 0.0293(3) Uani 1 1 d . . . . .
O5 O 0.56308(19) 0.81168(17) 0.32750(9) 0.0277(3) Uani 1 1 d . . . . .
O2 O 0.2245(2) 0.94735(17) 0.14265(10) 0.0296(3) Uani 1 1 d . . . . .
O3 O 0.3259(2) 0.69810(16) 0.01513(9) 0.0318(4) Uani 1 1 d . . . . .
O6 O 0.8271(2) 0.82577(19) 0.31838(12) 0.0388(4) Uani 1 1 d . . . . .
N1 N 0.6977(2) 0.84658(19) 0.29535(11) 0.0251(4) Uani 1 1 d . . . . .
O7 O 0.3034(2) 0.4938(3) 0.29582(13) 0.0577(6) Uani 1 1 d . . . . .
F3 F 0.2460(3) 0.8695(2) 0.57157(12) 0.0929(9) Uani 1 1 d . . . . .
F1 F 0.1406(4) 0.68319(19) 0.47382(11) 0.0906(8) Uani 1 1 d . . . . .
N2 N 0.4222(3) 0.5108(2) 0.34676(14) 0.0407(5) Uani 1 1 d . . . . .
C9 C 0.6181(3) 0.4955(2) 0.23396(13) 0.0224(4) Uani 1 1 d . . . . .
C3 C 0.3156(3) 0.4992(2) 0.07139(12) 0.0212(4) Uani 1 1 d . . . . .
C1 C 0.4000(2) 0.7696(2) 0.16461(12) 0.0199(4) Uani 1 1 d . . . . .
H1 H 0.412072 0.715784 0.207353 0.024 Uiso 1 1 calc R U . . .
C15 C 0.5651(3) 0.8915(2) 0.16996(12) 0.0219(4) Uani 1 1 d . . . . .
C4 C 0.3999(2) 0.4432(2) 0.12307(12) 0.0211(4) Uani 1 1 d . . . . .
C21 C 0.2543(2) 0.9215(2) 0.29515(13) 0.0226(4) Uani 1 1 d . . . . .
C6 C 0.2318(3) 0.1982(2) 0.05146(13) 0.0265(4) Uani 1 1 d . . . . .
H6 H 0.201912 0.095718 0.045193 0.032 Uiso 1 1 calc R U . . .
C22 C 0.1952(3) 0.8376(2) 0.35125(13) 0.0234(4) Uani 1 1 d . . . . .
H22 H 0.138792 0.735287 0.331633 0.028 Uiso 1 1 calc R U . . .
C20 C 0.7056(3) 0.9218(2) 0.22773(13) 0.0242(4) Uani 1 1 d . . . . .
C5 C 0.3580(3) 0.2928(2) 0.11293(13) 0.0238(4) Uani 1 1 d . . . . .
H5 H 0.415839 0.255557 0.148095 0.029 Uiso 1 1 calc R U . . .
C2 C 0.3493(3) 0.6578(2) 0.07687(12) 0.0224(4) Uani 1 1 d . . . . .
C7 C 0.1477(3) 0.2507(2) -0.00143(14) 0.0288(5) Uani 1 1 d . . . . .
H7 H 0.062009 0.184801 -0.044078 0.035 Uiso 1 1 calc R U . . .
C8 C 0.1902(3) 0.3997(2) 0.00882(13) 0.0255(4) Uani 1 1 d . . . . .
H8 H 0.133115 0.435760 -0.027395 0.031 Uiso 1 1 calc R U . . .
C23 C 0.2205(3) 0.9072(2) 0.43692(13) 0.0261(4) Uani 1 1 d . . . . .
C14 C 0.7670(3) 0.4731(2) 0.20791(15) 0.0290(5) Uani 1 1 d . . . . .
H14 H 0.795212 0.476332 0.152463 0.035 Uiso 1 1 calc R U . . .
C16 C 0.5873(3) 0.9762(2) 0.11157(13) 0.0276(5) Uani 1 1 d . . . . .
H16 H 0.495519 0.959620 0.071104 0.033 Uiso 1 1 calc R U . . .
O8 O 0.4205(3) 0.5487(3) 0.42383(13) 0.0740(7) Uani 1 1 d . . . . .
C10 C 0.5776(3) 0.4888(2) 0.31507(14) 0.0291(5) Uani 1 1 d . . . . .
C17 C 0.7402(3) 1.0839(2) 0.11136(15) 0.0331(5) Uani 1 1 d . . . . .
H17 H 0.750637 1.141762 0.072183 0.040 Uiso 1 1 calc R U . . .
C19 C 0.8605(3) 1.0262(2) 0.22685(15) 0.0306(5) Uani 1 1 d . . . . .
H19 H 0.953834 1.041793 0.266189 0.037 Uiso 1 1 calc R U . . .
C26 C 0.3369(3) 1.0710(2) 0.32225(15) 0.0337(5) Uani 1 1 d . . . . .
H26 H 0.376561 1.126533 0.282795 0.040 Uiso 1 1 calc R U . . .
C27 C 0.1534(3) 0.8212(3) 0.49907(14) 0.0342(5) Uani 1 1 d . . . . .
C11 C 0.6880(3) 0.4627(3) 0.36977(15) 0.0377(6) Uani 1 1 d . . . . .
H11 H 0.661504 0.460341 0.425550 0.045 Uiso 1 1 calc R U . . .
C24 C 0.3025(3) 1.0566(3) 0.46504(15) 0.0380(6) Uani 1 1 d . . . . .
H24 H 0.318879 1.103164 0.523721 0.046 Uiso 1 1 calc R U . . .
C13 C 0.8756(3) 0.4460(3) 0.26227(18) 0.0369(5) Uani 1 1 d . . . . .
H13 H 0.978385 0.431364 0.243977 0.044 Uiso 1 1 calc R U . . .
C12 C 0.8359(3) 0.4402(3) 0.34224(17) 0.0398(6) Uani 1 1 d . . . . .
H12 H 0.910684 0.420560 0.378855 0.048 Uiso 1 1 calc R U . . .
C18 C 0.8775(3) 1.1071(2) 0.16827(16) 0.0353(5) Uani 1 1 d . . . . .
H18 H 0.983050 1.178585 0.166872 0.042 Uiso 1 1 calc R U . . .
F2 F 0.0033(4) 0.8225(5) 0.5172(2) 0.1564(17) Uani 1 1 d . . . . .
C25 C 0.3605(4) 1.1380(3) 0.40799(17) 0.0467(7) Uani 1 1 d . . . . .
H25 H 0.416872 1.240330 0.427630 0.056 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.4355(15) . ?
S1 O2 1.4426(15) . ?
S1 C1 1.817(2) . ?
S1 C21 1.765(2) . ?
O4 C9 1.386(2) . ?
O4 C4 1.379(2) . ?
O5 N1 1.233(2) . ?
O3 C2 1.210(2) . ?
O6 N1 1.224(2) . ?
N1 C20 1.473(3) . ?
O7 N2 1.226(3) . ?
F3 C27 1.306(3) . ?
F1 C27 1.302(3) . ?
N2 O8 1.232(3) . ?
N2 C10 1.457(3) . ?
C9 C14 1.378(3) . ?
C9 C10 1.392(3) . ?
C3 C4 1.402(3) . ?
C3 C2 1.492(3) . ?
C3 C8 1.401(3) . ?
C1 H1 1.0000 . ?
C1 C15 1.513(3) . ?
C1 C2 1.551(3) . ?
C15 C20 1.400(3) . ?
C15 C16 1.402(3) . ?
C4 C5 1.392(3) . ?
C21 C22 1.387(3) . ?
C21 C26 1.387(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.380(3) . ?
C6 C7 1.390(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(3) . ?
C20 C19 1.388(3) . ?
C5 H5 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.379(3) . ?
C8 H8 0.9500 . ?
C23 C27 1.495(3) . ?
C23 C24 1.386(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.385(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(3) . ?
C10 C11 1.394(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.379(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.386(3) . ?
C27 F2 1.289(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.370(4) . ?
C12 H12 0.9500 . ?
C18 H18 0.9500 . ?
C25 H25 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 O2 119.38(9) . . ?
O1 S1 C1 105.27(9) . . ?
O1 S1 C21 109.16(9) . . ?
O2 S1 C1 110.49(9) . . ?
O2 S1 C21 107.54(10) . . ?
C21 S1 C1 103.96(9) . . ?
C4 O4 C9 119.78(15) . . ?
O5 N1 C20 118.61(16) . . ?
O6 N1 O5 123.36(18) . . ?
O6 N1 C20 118.00(18) . . ?
O7 N2 O8 124.1(2) . . ?
O7 N2 C10 118.6(2) . . ?
O8 N2 C10 117.3(2) . . ?
O4 C9 C10 122.83(19) . . ?
C14 C9 O4 117.40(18) . . ?
C14 C9 C10 119.2(2) . . ?
C4 C3 C2 125.28(18) . . ?
C8 C3 C4 118.10(18) . . ?
C8 C3 C2 116.62(18) . . ?
S1 C1 H1 108.2 . . ?
C15 C1 S1 112.85(13) . . ?
C15 C1 H1 108.2 . . ?
C15 C1 C2 113.84(16) . . ?
C2 C1 S1 105.20(13) . . ?
C2 C1 H1 108.2 . . ?
C20 C15 C1 123.93(18) . . ?
C20 C15 C16 116.14(19) . . ?
C16 C15 C1 119.83(18) . . ?
O4 C4 C3 116.73(17) . . ?
O4 C4 C5 122.56(18) . . ?
C5 C4 C3 120.69(18) . . ?
C22 C21 S1 119.08(16) . . ?
C26 C21 S1 118.99(16) . . ?
C26 C21 C22 121.92(19) . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 120.97(19) . . ?
C7 C6 H6 119.5 . . ?
C21 C22 H22 120.9 . . ?
C21 C22 C23 118.29(19) . . ?
C23 C22 H22 120.9 . . ?
C15 C20 N1 121.99(18) . . ?
C19 C20 N1 115.16(19) . . ?
C19 C20 C15 122.8(2) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.55(19) . . ?
C6 C5 H5 120.2 . . ?
O3 C2 C3 120.90(18) . . ?
O3 C2 C1 120.03(17) . . ?
C3 C2 C1 118.87(16) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 C6 119.1(2) . . ?
C8 C7 H7 120.4 . . ?
C3 C8 H8 119.2 . . ?
C7 C8 C3 121.53(19) . . ?
C7 C8 H8 119.2 . . ?
C22 C23 C27 119.8(2) . . ?
C24 C23 C22 120.5(2) . . ?
C24 C23 C27 119.7(2) . . ?
C9 C14 H14 119.9 . . ?
C9 C14 C13 120.3(2) . . ?
C13 C14 H14 119.9 . . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.7(2) . . ?
C17 C16 H16 119.2 . . ?
C9 C10 N2 122.2(2) . . ?
C9 C10 C11 120.4(2) . . ?
C11 C10 N2 117.5(2) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.1(2) . . ?
C18 C17 H17 119.9 . . ?
C20 C19 H19 120.4 . . ?
C18 C19 C20 119.3(2) . . ?
C18 C19 H19 120.4 . . ?
C21 C26 H26 120.6 . . ?
C25 C26 C21 118.7(2) . . ?
C25 C26 H26 120.6 . . ?
F3 C27 C23 113.7(2) . . ?
F1 C27 F3 105.2(2) . . ?
F1 C27 C23 114.16(19) . . ?
F2 C27 F3 105.0(3) . . ?
F2 C27 F1 105.0(3) . . ?
F2 C27 C23 112.9(2) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.4(2) . . ?
C12 C11 H11 120.3 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.2(2) . . ?
C25 C24 H24 119.9 . . ?
C14 C13 H13 119.8 . . ?
C12 C13 C14 120.5(2) . . ?
C12 C13 H13 119.8 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.3(2) . . ?
C13 C12 H12 119.8 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.9(2) . . ?
C19 C18 H18 120.1 . . ?
C26 C25 H25 119.8 . . ?
C24 C25 C26 120.3(2) . . ?
C24 C25 H25 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C15 C20 118.17(18) . . . . ?
S1 C1 C15 C16 -65.7(2) . . . . ?
S1 C1 C2 O3 63.7(2) . . . . ?
S1 C1 C2 C3 -111.00(17) . . . . ?
S1 C21 C22 C23 -178.74(15) . . . . ?
S1 C21 C26 C25 178.7(2) . . . . ?
O4 C9 C14 C13 170.59(19) . . . . ?
O4 C9 C10 N2 9.4(3) . . . . ?
O4 C9 C10 C11 -169.57(19) . . . . ?
O4 C4 C5 C6 -178.23(18) . . . . ?
O1 S1 C1 C15 174.32(13) . . . . ?
O1 S1 C1 C2 49.63(14) . . . . ?
O1 S1 C21 C22 25.09(19) . . . . ?
O1 S1 C21 C26 -153.66(18) . . . . ?
O5 N1 C20 C15 -33.7(3) . . . . ?
O5 N1 C20 C19 144.96(19) . . . . ?
O2 S1 C1 C15 44.16(16) . . . . ?
O2 S1 C1 C2 -80.52(14) . . . . ?
O2 S1 C21 C22 155.97(16) . . . . ?
O2 S1 C21 C26 -22.8(2) . . . . ?
O6 N1 C20 C15 148.4(2) . . . . ?
O6 N1 C20 C19 -33.0(3) . . . . ?
N1 C20 C19 C18 -176.98(18) . . . . ?
O7 N2 C10 C9 20.8(3) . . . . ?
O7 N2 C10 C11 -160.2(2) . . . . ?
N2 C10 C11 C12 179.5(2) . . . . ?
C9 O4 C4 C3 -179.02(17) . . . . ?
C9 O4 C4 C5 -0.9(3) . . . . ?
C9 C14 C13 C12 0.4(3) . . . . ?
C9 C10 C11 C12 -1.5(3) . . . . ?
C3 C4 C5 C6 -0.2(3) . . . . ?
C1 S1 C21 C22 -86.85(17) . . . . ?
C1 S1 C21 C26 94.41(18) . . . . ?
C1 C15 C20 N1 -7.0(3) . . . . ?
C1 C15 C20 C19 174.47(19) . . . . ?
C1 C15 C16 C17 -176.44(19) . . . . ?
C15 C1 C2 O3 -60.3(3) . . . . ?
C15 C1 C2 C3 124.93(19) . . . . ?
C15 C20 C19 C18 1.7(3) . . . . ?
C15 C16 C17 C18 1.9(3) . . . . ?
C4 O4 C9 C14 93.2(2) . . . . ?
C4 O4 C9 C10 -95.8(2) . . . . ?
C4 C3 C2 O3 151.0(2) . . . . ?
C4 C3 C2 C1 -34.3(3) . . . . ?
C4 C3 C8 C7 1.1(3) . . . . ?
C21 S1 C1 C15 -70.95(15) . . . . ?
C21 S1 C1 C2 164.36(13) . . . . ?
C21 C22 C23 C27 177.98(19) . . . . ?
C21 C22 C23 C24 0.1(3) . . . . ?
C21 C26 C25 C24 0.0(4) . . . . ?
C6 C7 C8 C3 -0.2(3) . . . . ?
C22 C21 C26 C25 0.0(4) . . . . ?
C22 C23 C27 F3 148.3(2) . . . . ?
C22 C23 C27 F1 27.7(3) . . . . ?
C22 C23 C27 F2 -92.2(3) . . . . ?
C22 C23 C24 C25 -0.2(4) . . . . ?
C20 C15 C16 C17 0.0(3) . . . . ?
C20 C19 C18 C17 0.3(3) . . . . ?
C5 C6 C7 C8 -0.9(3) . . . . ?
C2 C3 C4 O4 -2.2(3) . . . . ?
C2 C3 C4 C5 179.67(18) . . . . ?
C2 C3 C8 C7 -179.43(19) . . . . ?
C2 C1 C15 C20 -122.0(2) . . . . ?
C2 C1 C15 C16 54.1(2) . . . . ?
C7 C6 C5 C4 1.0(3) . . . . ?
C8 C3 C4 O4 177.31(17) . . . . ?
C8 C3 C4 C5 -0.9(3) . . . . ?
C8 C3 C2 O3 -28.5(3) . . . . ?
C8 C3 C2 C1 146.19(18) . . . . ?
C23 C24 C25 C26 0.1(4) . . . . ?
C14 C9 C10 N2 -179.8(2) . . . . ?
C14 C9 C10 C11 1.3(3) . . . . ?
C14 C13 C12 C11 -0.6(4) . . . . ?
C16 C15 C20 N1 176.78(17) . . . . ?
C16 C15 C20 C19 -1.8(3) . . . . ?
C16 C17 C18 C19 -2.0(3) . . . . ?
O8 N2 C10 C9 -157.6(2) . . . . ?
O8 N2 C10 C11 21.4(3) . . . . ?
C10 C9 C14 C13 -0.7(3) . . . . ?
C10 C11 C12 C13 1.1(4) . . . . ?
C26 C21 C22 C23 0.0(3) . . . . ?
C27 C23 C24 C25 -178.0(2) . . . . ?
C24 C23 C27 F3 -33.8(3) . . . . ?
C24 C23 C27 F1 -154.5(3) . . . . ?
C24 C23 C27 F2 85.7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.626
_oxdiff_exptl_absorpt_empirical_full_min 0.551
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_k11108-myc-a(lyf728)_auto
_database_code_depnum_ccdc_archive 'CCDC 2244559'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2023-02-25 deposited with the CCDC.	2025-04-11 downloaded from the CCDC.
;
_audit_creation_date             2022-08-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C21 H16 N2 O8 S)'
_chemical_formula_sum            'C10.50 H8 N O4 S0.50'
_chemical_formula_weight         228.21
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   8.6503(4)
_cell_length_b                   9.5028(4)
_cell_length_c                   13.7219(5)
_cell_angle_alpha                73.673(3)
_cell_angle_beta                 77.253(3)
_cell_angle_gamma                66.575(4)
_cell_volume                     985.64(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14175
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      26.7100
_cell_measurement_theta_min      2.3740
_shelx_estimated_absorpt_T_max   0.937
_shelx_estimated_absorpt_T_min   0.898
_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_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       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22256
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.558
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00 100.00   0.50    8.05    --   10.60  82.00-180.00  234
  2  ω    -79.00 100.00   0.50    8.05    --   10.60 -19.00 120.00  358
  3  ω    -79.00 100.00   0.50    8.05    --   10.60 -19.00 120.00  358
  4  ω    -17.00 100.00   0.50    8.05    --   10.60  82.00  30.00  234
  5  ω    -79.00  36.00   0.50    8.05    --   10.60 -77.00-150.00  230
  6  ω    -17.00 100.00   0.50    8.05    --   10.60  82.00 -90.00  234
  7  ω    -17.00 100.00   0.50    8.05    --   10.60  82.00 120.00  234
  8  ω    -79.00  36.00   0.50    8.05    --   10.60 -77.00 -60.00  230
  9  ω   -100.00  17.00   0.50    8.05    --  -10.90 -82.00  30.00  234
 10  ω    -79.00  38.00   0.50    8.05    --   10.60 -82.00 120.00  234
 11  ω    -79.00 -54.00   0.50    8.05    --   10.60 -82.00-180.00   50
 12  ω    -38.00  79.00   0.50    8.05    --  -10.90  82.00 -30.00  234
 13  ω    -38.00  79.00   0.50    8.05    --  -10.90  82.00  30.00  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      0.0622732000
_diffrn_orient_matrix_UB_12      -0.0760782000
_diffrn_orient_matrix_UB_13      0.0122576000
_diffrn_orient_matrix_UB_21      -0.0275542000
_diffrn_orient_matrix_UB_22      -0.0018119000
_diffrn_orient_matrix_UB_23      0.0528562000
_diffrn_orient_matrix_UB_31      -0.0589263000
_diffrn_orient_matrix_UB_32      -0.0339131000
_diffrn_orient_matrix_UB_33      -0.0015047000
_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                2984
_reflns_number_total             3455
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3455
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      1.065
_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)+(0.0507P)²+0.5744P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1149
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C14(H14)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C21(H21), C6(H6), C3(H3), C20(H20), C9(H9), C18(H18), C5(H5),
 C19(H19), C4(H4), C11(H11), C10(H10)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C)
;
_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 0.83869(7) 0.85833(7) 0.25241(4) 0.03276(18) Uani 1 1 d . . . . .
O1 O 0.54641(18) 0.55466(16) 0.28210(11) 0.0295(3) Uani 1 1 d . . . . .
O7 O 0.5678(2) 0.8367(2) 0.08632(12) 0.0406(4) Uani 1 1 d . . . . .
O2 O 0.6675(2) 0.75344(19) 0.46325(12) 0.0416(4) Uani 1 1 d . . . . .
O8 O 0.3075(2) 0.8572(2) 0.09639(13) 0.0431(4) Uani 1 1 d . . . . .
O5 O 0.9755(2) 0.7229(2) 0.29378(13) 0.0475(5) Uani 1 1 d . . . . .
O6 O 0.8004(2) 1.0023(2) 0.28223(15) 0.0494(5) Uani 1 1 d . . . . .
O3 O 0.8415(2) 0.4799(2) 0.15790(14) 0.0511(5) Uani 1 1 d . . . . .
N2 N 0.4185(2) 0.8769(2) 0.12664(14) 0.0323(4) Uani 1 1 d . . . . .
N1 N 0.7996(3) 0.3930(3) 0.12753(15) 0.0420(5) Uani 1 1 d . . . . .
O4 O 0.8977(2) 0.2946(3) 0.07833(15) 0.0669(6) Uani 1 1 d . . . . .
C7 C 0.5046(3) 0.4884(2) 0.21862(15) 0.0267(5) Uani 1 1 d . . . . .
C16 C 0.4861(3) 0.9323(2) 0.27767(15) 0.0257(4) Uani 1 1 d . . . . .
C1 C 0.6461(2) 0.4552(3) 0.35840(15) 0.0271(5) Uani 1 1 d . . . . .
C13 C 0.6721(3) 0.6949(3) 0.39422(16) 0.0306(5) Uani 1 1 d . . . . .
C17 C 0.3716(3) 0.9585(2) 0.21060(16) 0.0294(5) Uani 1 1 d . . . . .
C2 C 0.7042(3) 0.5244(3) 0.41274(15) 0.0287(5) Uani 1 1 d . . . . .
C12 C 0.3369(3) 0.5100(3) 0.22544(17) 0.0324(5) Uani 1 1 d . . . . .
H12 H 0.256618 0.567659 0.272786 0.039 Uiso 1 1 calc R U . . .
C8 C 0.6209(3) 0.4063(2) 0.14676(16) 0.0315(5) Uani 1 1 d . . . . .
C21 C 0.4284(3) 1.0294(2) 0.34816(16) 0.0292(5) Uani 1 1 d . . . . .
H21 H 0.502553 1.018699 0.393730 0.035 Uiso 1 1 calc R U . . .
C14 C 0.6555(2) 0.7975(2) 0.28480(15) 0.0264(5) Uani 1 1 d . . . . .
H14 H 0.666319 0.730069 0.237521 0.032 Uiso 1 1 calc R U . . .
C6 C 0.6799(3) 0.2952(3) 0.38315(16) 0.0319(5) Uani 1 1 d . . . . .
H6 H 0.637077 0.249878 0.346686 0.038 Uiso 1 1 calc R U . . .
C3 C 0.7989(3) 0.4268(3) 0.49303(16) 0.0344(5) Uani 1 1 d . . . . .
H3 H 0.838368 0.471694 0.531636 0.041 Uiso 1 1 calc R U . . .
C20 C 0.2657(3) 1.1407(3) 0.35307(17) 0.0341(5) Uani 1 1 d . . . . .
H20 H 0.230733 1.206296 0.400886 0.041 Uiso 1 1 calc R U . . .
C9 C 0.5672(3) 0.3403(3) 0.08874(17) 0.0392(6) Uani 1 1 d . . . . .
H9 H 0.647154 0.280063 0.042599 0.047 Uiso 1 1 calc R U . . .
C18 C 0.2073(3) 1.0671(3) 0.21710(18) 0.0338(5) Uani 1 1 d . . . . .
H18 H 0.131879 1.079145 0.171918 0.041 Uiso 1 1 calc R U . . .
C5 C 0.7766(3) 0.2017(3) 0.46153(17) 0.0382(6) Uani 1 1 d . . . . .
H5 H 0.802795 0.091372 0.477483 0.046 Uiso 1 1 calc R U . . .
C19 C 0.1542(3) 1.1572(3) 0.28928(18) 0.0365(5) Uani 1 1 d . . . . .
H19 H 0.041176 1.230516 0.295127 0.044 Uiso 1 1 calc R U . . .
C4 C 0.8357(3) 0.2672(3) 0.51696(17) 0.0405(6) Uani 1 1 d . . . . .
H4 H 0.901081 0.202455 0.571105 0.049 Uiso 1 1 calc R U . . .
C11 C 0.2820(3) 0.4497(3) 0.16490(19) 0.0404(6) Uani 1 1 d . . . . .
H11 H 0.164551 0.468525 0.169228 0.048 Uiso 1 1 calc R U . . .
C10 C 0.3983(4) 0.3619(3) 0.09792(18) 0.0441(6) Uani 1 1 d . . . . .
H10 H 0.361471 0.316432 0.058240 0.053 Uiso 1 1 calc R U . . .
C15 C 0.8780(3) 0.8910(3) 0.11817(18) 0.0429(6) Uani 1 1 d . . . . .
H15A H 0.977187 0.922723 0.094427 0.064 Uiso 1 1 calc R U . . .
H15B H 0.778794 0.974318 0.088645 0.064 Uiso 1 1 calc R U . . .
H15C H 0.899935 0.794113 0.096611 0.064 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 1.4331(17) . ?
S1 O6 1.4299(17) . ?
S1 C14 1.821(2) . ?
S1 C15 1.758(2) . ?
O1 C7 1.383(2) . ?
O1 C1 1.388(2) . ?
O7 N2 1.237(2) . ?
O2 C13 1.213(2) . ?
O8 N2 1.222(2) . ?
O3 N1 1.219(3) . ?
N2 C17 1.463(3) . ?
N1 O4 1.234(3) . ?
N1 C8 1.469(3) . ?
C7 C12 1.368(3) . ?
C7 C8 1.401(3) . ?
C16 C17 1.402(3) . ?
C16 C21 1.400(3) . ?
C16 C14 1.516(3) . ?
C1 C2 1.394(3) . ?
C1 C6 1.384(3) . ?
C13 C2 1.486(3) . ?
C13 C14 1.545(3) . ?
C17 C18 1.387(3) . ?
C2 C3 1.402(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.379(3) . ?
C8 C9 1.385(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.385(3) . ?
C14 H14 1.0000 . ?
C6 H6 0.9500 . ?
C6 C5 1.384(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.375(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.377(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.374(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.374(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.385(3) . ?
C19 H19 0.9500 . ?
C4 H4 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.382(4) . ?
C10 H10 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 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
O5 S1 C14 104.99(11) . . ?
O5 S1 C15 108.35(11) . . ?
O6 S1 O5 118.33(11) . . ?
O6 S1 C14 111.19(10) . . ?
O6 S1 C15 108.69(12) . . ?
C15 S1 C14 104.38(11) . . ?
C7 O1 C1 118.37(16) . . ?
O7 N2 C17 118.56(17) . . ?
O8 N2 O7 122.67(18) . . ?
O8 N2 C17 118.69(18) . . ?
O3 N1 O4 124.2(2) . . ?
O3 N1 C8 119.45(18) . . ?
O4 N1 C8 116.3(2) . . ?
O1 C7 C8 124.51(19) . . ?
C12 C7 O1 116.77(18) . . ?
C12 C7 C8 118.69(19) . . ?
C17 C16 C14 124.12(18) . . ?
C21 C16 C17 115.95(18) . . ?
C21 C16 C14 119.60(18) . . ?
O1 C1 C2 117.15(19) . . ?
C6 C1 O1 121.64(19) . . ?
C6 C1 C2 121.14(19) . . ?
O2 C13 C2 120.7(2) . . ?
O2 C13 C14 119.1(2) . . ?
C2 C13 C14 120.02(17) . . ?
C16 C17 N2 122.43(18) . . ?
C18 C17 N2 115.06(18) . . ?
C18 C17 C16 122.48(19) . . ?
C1 C2 C13 125.59(19) . . ?
C1 C2 C3 118.0(2) . . ?
C3 C2 C13 116.40(19) . . ?
C7 C12 H12 119.4 . . ?
C7 C12 C11 121.3(2) . . ?
C11 C12 H12 119.4 . . ?
C7 C8 N1 121.7(2) . . ?
C9 C8 N1 118.2(2) . . ?
C9 C8 C7 120.1(2) . . ?
C16 C21 H21 119.2 . . ?
C20 C21 C16 121.6(2) . . ?
C20 C21 H21 119.2 . . ?
S1 C14 H14 108.5 . . ?
C16 C14 S1 114.29(15) . . ?
C16 C14 C13 112.24(16) . . ?
C16 C14 H14 108.5 . . ?
C13 C14 S1 104.59(14) . . ?
C13 C14 H14 108.5 . . ?
C1 C6 H6 120.3 . . ?
C5 C6 C1 119.4(2) . . ?
C5 C6 H6 120.3 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.3(2) . . ?
C4 C3 H3 119.4 . . ?
C21 C20 H20 119.7 . . ?
C19 C20 C21 120.6(2) . . ?
C19 C20 H20 119.7 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(2) . . ?
C10 C9 H9 120.0 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.6(2) . . ?
C19 C18 H18 120.2 . . ?
C6 C5 H5 119.6 . . ?
C6 C5 C4 120.7(2) . . ?
C4 C5 H5 119.6 . . ?
C20 C19 H19 120.2 . . ?
C18 C19 C20 119.6(2) . . ?
C18 C19 H19 120.2 . . ?
C3 C4 C5 119.5(2) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C12 C11 H11 120.1 . . ?
C12 C11 C10 119.8(2) . . ?
C10 C11 H11 120.1 . . ?
C9 C10 C11 120.0(2) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
S1 C15 H15A 109.5 . . ?
S1 C15 H15B 109.5 . . ?
S1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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
O1 C7 C12 C11 179.5(2) . . . . ?
O1 C7 C8 N1 -4.4(3) . . . . ?
O1 C7 C8 C9 178.10(19) . . . . ?
O1 C1 C2 C13 -1.6(3) . . . . ?
O1 C1 C2 C3 177.29(18) . . . . ?
O1 C1 C6 C5 -178.45(19) . . . . ?
O7 N2 C17 C16 -30.2(3) . . . . ?
O7 N2 C17 C18 148.0(2) . . . . ?
O2 C13 C2 C1 151.6(2) . . . . ?
O2 C13 C2 C3 -27.3(3) . . . . ?
O2 C13 C14 S1 62.3(2) . . . . ?
O2 C13 C14 C16 -62.2(3) . . . . ?
O8 N2 C17 C16 152.9(2) . . . . ?
O8 N2 C17 C18 -29.0(3) . . . . ?
O5 S1 C14 C16 162.46(14) . . . . ?
O5 S1 C14 C13 39.33(15) . . . . ?
O6 S1 C14 C16 33.37(18) . . . . ?
O6 S1 C14 C13 -89.76(15) . . . . ?
O3 N1 C8 C7 -15.3(3) . . . . ?
O3 N1 C8 C9 162.2(2) . . . . ?
N2 C17 C18 C19 -175.9(2) . . . . ?
N1 C8 C9 C10 -174.3(2) . . . . ?
O4 N1 C8 C7 166.5(2) . . . . ?
O4 N1 C8 C9 -16.0(3) . . . . ?
C7 O1 C1 C2 172.08(18) . . . . ?
C7 O1 C1 C6 -11.0(3) . . . . ?
C7 C12 C11 C10 1.9(3) . . . . ?
C7 C8 C9 C10 3.2(3) . . . . ?
C16 C17 C18 C19 2.3(4) . . . . ?
C16 C21 C20 C19 1.1(3) . . . . ?
C1 O1 C7 C12 114.0(2) . . . . ?
C1 O1 C7 C8 -68.1(3) . . . . ?
C1 C2 C3 C4 0.8(3) . . . . ?
C1 C6 C5 C4 1.8(3) . . . . ?
C13 C2 C3 C4 179.9(2) . . . . ?
C17 C16 C21 C20 2.1(3) . . . . ?
C17 C16 C14 S1 117.9(2) . . . . ?
C17 C16 C14 C13 -123.2(2) . . . . ?
C17 C18 C19 C20 1.2(4) . . . . ?
C2 C1 C6 C5 -1.6(3) . . . . ?
C2 C13 C14 S1 -113.94(18) . . . . ?
C2 C13 C14 C16 121.6(2) . . . . ?
C2 C3 C4 C5 -0.7(4) . . . . ?
C12 C7 C8 N1 173.4(2) . . . . ?
C12 C7 C8 C9 -4.0(3) . . . . ?
C12 C11 C10 C9 -2.7(4) . . . . ?
C8 C7 C12 C11 1.5(3) . . . . ?
C8 C9 C10 C11 0.1(3) . . . . ?
C21 C16 C17 N2 174.18(19) . . . . ?
C21 C16 C17 C18 -3.8(3) . . . . ?
C21 C16 C14 S1 -69.0(2) . . . . ?
C21 C16 C14 C13 49.9(3) . . . . ?
C21 C20 C19 C18 -2.9(4) . . . . ?
C14 C16 C17 N2 -12.5(3) . . . . ?
C14 C16 C17 C18 169.5(2) . . . . ?
C14 C16 C21 C20 -171.5(2) . . . . ?
C14 C13 C2 C1 -32.2(3) . . . . ?
C14 C13 C2 C3 148.83(19) . . . . ?
C6 C1 C2 C13 -178.6(2) . . . . ?
C6 C1 C2 C3 0.3(3) . . . . ?
C6 C5 C4 C3 -0.6(4) . . . . ?
C15 S1 C14 C16 -83.64(17) . . . . ?
C15 S1 C14 C13 153.23(15) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.372
_oxdiff_exptl_absorpt_empirical_full_min 0.538
