# 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_k11204-myc-d_auto
_database_code_depnum_ccdc_archive 'CCDC 2401412'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2024-11-08 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_audit_creation_date             2023-04-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H14 F2 O4 S'
_chemical_formula_sum            'C24 H14 F2 O4 S'
_chemical_formula_weight         436.41
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.2810(2)
_cell_length_b                   12.9645(2)
_cell_length_c                   14.2569(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.520(2)
_cell_angle_gamma                90
_cell_volume                     1939.75(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22710
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      26.9900
_cell_measurement_theta_min      1.9410
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.899
_exptl_absorpt_coefficient_mu    0.216
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31880
_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    1.494
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            40476
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.108
_diffrn_reflns_theta_min         1.941
_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 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00 100.00   0.50    3.75    --   10.60  77.00  90.00  230
  2  ω    -79.00 100.00   0.50    3.75    --   10.60   0.00-120.00  358
  3  ω    -38.00  79.00   0.50    3.75    --  -10.90  82.00   0.00  234
  4  ω   -100.00  15.00   0.50    3.75    --  -10.90 -77.00-120.00  230
  5  ω    -36.00  79.00   0.50    3.75    --  -10.90  77.00-120.00  230
  6  ω   -100.00  20.00   0.50    3.75    --  -10.90 -57.00-120.00  240
  7  ω    -36.00  79.00   0.50    3.75    --  -10.90  77.00-180.00  230
  8  ω    -41.00  79.00   0.50    3.75    --  -10.90  57.00  90.00  240
  9  ω   -100.00   4.00   0.50    3.75    --  -10.90 -82.00 150.00  208
 10  ω    -41.00  79.00   0.50    3.75    --  -10.90  57.00 150.00  240
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0653922000
_diffrn_orient_matrix_UB_12      0.0113588000
_diffrn_orient_matrix_UB_13      0.0261875000
_diffrn_orient_matrix_UB_21      0.0075867000
_diffrn_orient_matrix_UB_22      -0.0472653000
_diffrn_orient_matrix_UB_23      0.0265908000
_diffrn_orient_matrix_UB_31      0.0153512000
_diffrn_orient_matrix_UB_32      -0.0250722000
_diffrn_orient_matrix_UB_33      -0.0383119000
_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                3649
_reflns_number_total             4136
_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         0.305
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4136
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.070
_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)+(0.0406P)²+0.9515P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0931
_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:
 C2(H2), C9(H9), C13(H13), C7(H7), C4(H4), C24(H24), C14(H14), C5(H5), C6(H6),
 C17(H17), C23(H23), C16(H16), C20(H20), C21(H21)
;
_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 0.59692(3) 0.23284(3) 0.77247(2) 0.01825(10) Uani 1 1 d . . . . .
O2 O 0.47195(10) 0.27683(8) 0.72897(8) 0.0234(2) Uani 1 1 d . . . . .
O1 O 0.68058(10) 0.27066(8) 0.86902(8) 0.0253(2) Uani 1 1 d . . . . .
F2 F 0.84201(11) 0.71057(8) 0.81224(10) 0.0515(3) Uani 1 1 d . . . . .
O3 O 0.90138(11) 0.23599(9) 0.74705(10) 0.0358(3) Uani 1 1 d . . . . .
O4 O 0.58556(11) 0.07456(10) 0.94234(8) 0.0341(3) Uani 1 1 d . . . . .
F1 F 1.05749(13) -0.20957(10) 0.99729(10) 0.0708(4) Uani 1 1 d . . . . .
C8 C 0.49796(13) 0.15778(10) 0.54708(10) 0.0188(3) Uani 1 1 d . . . . .
C2 C 0.52390(13) 0.04183(11) 0.69781(10) 0.0197(3) Uani 1 1 d . . . . .
H2 H 0.522370 -0.030439 0.708303 0.024 Uiso 1 1 calc R U . . .
C3 C 0.45668(13) 0.07696(10) 0.59457(10) 0.0184(3) Uani 1 1 d . . . . .
C9 C 0.61993(14) 0.21153(11) 0.59231(11) 0.0199(3) Uani 1 1 d . . . . .
H9 H 0.664348 0.225564 0.548560 0.024 Uiso 1 1 calc R U . . .
C13 C 0.71455(14) 0.46676(11) 0.70242(11) 0.0228(3) Uani 1 1 d . . . . .
H13 H 0.638948 0.439123 0.653807 0.027 Uiso 1 1 calc R U . . .
C1 C 0.58750(13) 0.09804(11) 0.77978(10) 0.0190(3) Uani 1 1 d . . . . .
C7 C 0.42538(14) 0.18129(11) 0.44646(11) 0.0233(3) Uani 1 1 d . . . . .
H7 H 0.453426 0.234504 0.413708 0.028 Uiso 1 1 calc R U . . .
C10 C 0.67642(13) 0.24324(10) 0.68756(11) 0.0192(3) Uani 1 1 d . . . . .
C19 C 0.74766(15) -0.01898(11) 0.91017(11) 0.0244(3) Uani 1 1 d . . . . .
C4 C 0.34706(14) 0.02152(11) 0.53772(11) 0.0232(3) Uani 1 1 d . . . . .
H4 H 0.321150 -0.035423 0.567549 0.028 Uiso 1 1 calc R U . . .
C11 C 0.80859(14) 0.29002(11) 0.73088(11) 0.0225(3) Uani 1 1 d . . . . .
C12 C 0.81554(14) 0.40177(11) 0.75365(11) 0.0219(3) Uani 1 1 d . . . . .
C24 C 0.83403(15) -0.01450(12) 0.86109(12) 0.0276(3) Uani 1 1 d . . . . .
H24 H 0.820318 0.032352 0.806878 0.033 Uiso 1 1 calc R U . . .
C14 C 0.72376(15) 0.57154(12) 0.72198(12) 0.0272(3) Uani 1 1 d . . . . .
H14 H 0.655746 0.616769 0.686681 0.033 Uiso 1 1 calc R U . . .
C5 C 0.27606(14) 0.04810(12) 0.43923(12) 0.0272(3) Uani 1 1 d . . . . .
H5 H 0.200869 0.010678 0.402633 0.033 Uiso 1 1 calc R U . . .
C18 C 0.63868(14) 0.05203(11) 0.88428(11) 0.0228(3) Uani 1 1 d . . . . .
C6 C 0.31428(15) 0.12927(12) 0.39364(11) 0.0273(3) Uani 1 1 d . . . . .
H6 H 0.264294 0.148903 0.326524 0.033 Uiso 1 1 calc R U . . .
C15 C 0.83344(16) 0.60835(12) 0.79354(14) 0.0334(4) Uani 1 1 d . . . . .
C17 C 0.92562(15) 0.44200(13) 0.82678(14) 0.0351(4) Uani 1 1 d . . . . .
H17 H 0.994568 0.397577 0.862033 0.042 Uiso 1 1 calc R U . . .
C23 C 0.93988(16) -0.07837(14) 0.89134(13) 0.0378(4) Uani 1 1 d . . . . .
H23 H 1.000335 -0.075403 0.859362 0.045 Uiso 1 1 calc R U . . .
C16 C 0.93428(17) 0.54618(14) 0.84783(15) 0.0426(5) Uani 1 1 d . . . . .
H16 H 1.007835 0.574303 0.898413 0.051 Uiso 1 1 calc R U . . .
C20 C 0.76746(19) -0.08900(13) 0.98880(12) 0.0370(4) Uani 1 1 d . . . . .
H20 H 0.708592 -0.092319 1.022243 0.044 Uiso 1 1 calc R U . . .
C22 C 0.95482(19) -0.14606(14) 0.96892(14) 0.0459(5) Uani 1 1 d . . . . .
C21 C 0.8719(2) -0.15332(15) 1.01816(14) 0.0486(5) Uani 1 1 d . . . . .
H21 H 0.885757 -0.201492 1.071353 0.058 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 O2 1.4339(10) . ?
S1 O1 1.4398(10) . ?
S1 C1 1.7563(14) . ?
S1 C10 1.7562(15) . ?
F2 C15 1.3483(18) . ?
O3 C11 1.2093(18) . ?
O4 C18 1.2222(19) . ?
F1 C22 1.356(2) . ?
C8 C3 1.416(2) . ?
C8 C9 1.4641(19) . ?
C8 C7 1.3998(19) . ?
C2 H2 0.9500 . ?
C2 C3 1.4594(19) . ?
C2 C1 1.3402(19) . ?
C3 C4 1.4026(19) . ?
C9 H9 0.9500 . ?
C9 C10 1.336(2) . ?
C13 H13 0.9500 . ?
C13 C12 1.389(2) . ?
C13 C14 1.383(2) . ?
C1 C18 1.5092(19) . ?
C7 H7 0.9500 . ?
C7 C6 1.379(2) . ?
C10 C11 1.5156(19) . ?
C19 C24 1.394(2) . ?
C19 C18 1.470(2) . ?
C19 C20 1.395(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(2) . ?
C11 C12 1.480(2) . ?
C12 C17 1.397(2) . ?
C24 H24 0.9500 . ?
C24 C23 1.386(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.369(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(2) . ?
C6 H6 0.9500 . ?
C15 C16 1.377(2) . ?
C17 H17 0.9500 . ?
C17 C16 1.379(2) . ?
C23 H23 0.9500 . ?
C23 C22 1.373(3) . ?
C16 H16 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.377(3) . ?
C22 C21 1.364(3) . ?
C21 H21 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
O2 S1 O1 118.28(6) . . ?
O2 S1 C1 110.50(6) . . ?
O2 S1 C10 109.93(6) . . ?
O1 S1 C1 108.35(6) . . ?
O1 S1 C10 108.15(7) . . ?
C10 S1 C1 100.05(7) . . ?
C3 C8 C9 124.22(12) . . ?
C7 C8 C3 118.68(13) . . ?
C7 C8 C9 116.72(13) . . ?
C3 C2 H2 115.7 . . ?
C1 C2 H2 115.7 . . ?
C1 C2 C3 128.58(13) . . ?
C8 C3 C2 124.95(12) . . ?
C4 C3 C8 118.54(13) . . ?
C4 C3 C2 116.41(13) . . ?
C8 C9 H9 116.0 . . ?
C10 C9 C8 127.95(14) . . ?
C10 C9 H9 116.0 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C14 C13 C12 120.21(14) . . ?
C2 C1 S1 120.93(11) . . ?
C2 C1 C18 122.31(13) . . ?
C18 C1 S1 116.25(10) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 C8 121.75(14) . . ?
C6 C7 H7 119.1 . . ?
C9 C10 S1 120.22(11) . . ?
C9 C10 C11 124.65(13) . . ?
C11 C10 S1 115.13(10) . . ?
C24 C19 C18 121.46(14) . . ?
C24 C19 C20 119.68(15) . . ?
C20 C19 C18 118.79(16) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.29(14) . . ?
C5 C4 H4 119.4 . . ?
O3 C11 C10 119.95(13) . . ?
O3 C11 C12 123.54(13) . . ?
C12 C11 C10 116.48(12) . . ?
C13 C12 C11 120.72(13) . . ?
C13 C12 C17 119.93(14) . . ?
C17 C12 C11 119.35(13) . . ?
C19 C24 H24 120.0 . . ?
C23 C24 C19 120.01(16) . . ?
C23 C24 H24 120.0 . . ?
C13 C14 H14 120.9 . . ?
C15 C14 C13 118.25(15) . . ?
C15 C14 H14 120.9 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.14(14) . . ?
C6 C5 H5 119.9 . . ?
O4 C18 C1 117.98(13) . . ?
O4 C18 C19 123.51(13) . . ?
C19 C18 C1 118.49(13) . . ?
C7 C6 C5 119.48(14) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
F2 C15 C14 118.02(15) . . ?
F2 C15 C16 118.66(15) . . ?
C14 C15 C16 123.32(15) . . ?
C12 C17 H17 120.0 . . ?
C16 C17 C12 120.04(15) . . ?
C16 C17 H17 120.0 . . ?
C24 C23 H23 121.0 . . ?
C22 C23 C24 118.02(19) . . ?
C22 C23 H23 121.0 . . ?
C15 C16 C17 118.22(15) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 H16 120.9 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.34(19) . . ?
C21 C20 H20 119.8 . . ?
F1 C22 C23 117.9(2) . . ?
F1 C22 C21 118.48(19) . . ?
C21 C22 C23 123.66(17) . . ?
C20 C21 H21 120.9 . . ?
C22 C21 C20 118.27(18) . . ?
C22 C21 H21 120.9 . . ?

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 C18 O4 63.80(17) . . . . ?
S1 C1 C18 C19 -117.48(13) . . . . ?
S1 C10 C11 O3 107.60(15) . . . . ?
S1 C10 C11 C12 -70.83(15) . . . . ?
O2 S1 C1 C2 54.39(14) . . . . ?
O2 S1 C1 C18 -117.56(11) . . . . ?
O2 S1 C10 C9 -50.61(13) . . . . ?
O2 S1 C10 C11 129.08(10) . . . . ?
O1 S1 C1 C2 -174.54(12) . . . . ?
O1 S1 C1 C18 13.51(13) . . . . ?
O1 S1 C10 C9 178.91(11) . . . . ?
O1 S1 C10 C11 -1.40(12) . . . . ?
F2 C15 C16 C17 -178.76(18) . . . . ?
O3 C11 C12 C13 156.00(16) . . . . ?
O3 C11 C12 C17 -23.3(2) . . . . ?
F1 C22 C21 C20 -179.71(16) . . . . ?
C8 C3 C4 C5 -3.6(2) . . . . ?
C8 C9 C10 S1 -6.1(2) . . . . ?
C8 C9 C10 C11 174.26(13) . . . . ?
C8 C7 C6 C5 -3.2(2) . . . . ?
C2 C3 C4 C5 179.94(14) . . . . ?
C2 C1 C18 O4 -108.03(17) . . . . ?
C2 C1 C18 C19 70.69(19) . . . . ?
C3 C8 C9 C10 -41.8(2) . . . . ?
C3 C8 C7 C6 1.2(2) . . . . ?
C3 C2 C1 S1 0.8(2) . . . . ?
C3 C2 C1 C18 172.26(14) . . . . ?
C3 C4 C5 C6 1.7(2) . . . . ?
C9 C8 C3 C2 5.6(2) . . . . ?
C9 C8 C3 C4 -170.57(13) . . . . ?
C9 C8 C7 C6 174.49(14) . . . . ?
C9 C10 C11 O3 -72.7(2) . . . . ?
C9 C10 C11 C12 108.84(17) . . . . ?
C13 C12 C17 C16 -0.3(3) . . . . ?
C13 C14 C15 F2 179.92(15) . . . . ?
C13 C14 C15 C16 -0.8(3) . . . . ?
C1 S1 C10 C9 65.67(13) . . . . ?
C1 S1 C10 C11 -114.65(11) . . . . ?
C1 C2 C3 C8 37.6(2) . . . . ?
C1 C2 C3 C4 -146.17(16) . . . . ?
C7 C8 C3 C2 178.25(13) . . . . ?
C7 C8 C3 C4 2.1(2) . . . . ?
C7 C8 C9 C10 145.41(15) . . . . ?
C10 S1 C1 C2 -61.46(13) . . . . ?
C10 S1 C1 C18 126.59(11) . . . . ?
C10 C11 C12 C13 -25.6(2) . . . . ?
C10 C11 C12 C17 155.05(15) . . . . ?
C19 C24 C23 C22 1.0(2) . . . . ?
C19 C20 C21 C22 0.4(3) . . . . ?
C4 C5 C6 C7 1.8(2) . . . . ?
C11 C12 C17 C16 179.07(17) . . . . ?
C12 C13 C14 C15 -0.9(2) . . . . ?
C12 C17 C16 C15 -1.4(3) . . . . ?
C24 C19 C18 O4 -155.81(15) . . . . ?
C24 C19 C18 C1 25.5(2) . . . . ?
C24 C19 C20 C21 0.2(2) . . . . ?
C24 C23 C22 F1 179.00(14) . . . . ?
C24 C23 C22 C21 -0.5(3) . . . . ?
C14 C13 C12 C11 -177.87(14) . . . . ?
C14 C13 C12 C17 1.4(2) . . . . ?
C14 C15 C16 C17 2.0(3) . . . . ?
C18 C19 C24 C23 176.15(14) . . . . ?
C18 C19 C20 C21 -176.96(15) . . . . ?
C23 C22 C21 C20 -0.2(3) . . . . ?
C20 C19 C24 C23 -0.9(2) . . . . ?
C20 C19 C18 O4 21.3(2) . . . . ?
C20 C19 C18 C1 -157.38(14) . . . . ?

_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 1.765
_oxdiff_exptl_absorpt_empirical_full_min 0.466
####################################################################### 
# 
# 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_k11205-myc-j_auto
_database_code_depnum_ccdc_archive 'CCDC 2401418'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2024-11-08 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_audit_creation_date             2023-05-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H28 O8 S'
_chemical_formula_sum            'C31 H28 Cl O8 S0.25'
_chemical_formula_weight         572.00
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.8686(4)
_cell_length_b                   9.1625(2)
_cell_length_c                   17.9678(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.609(2)
_cell_angle_gamma                90
_cell_volume                     2646.95(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16239
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.0160
_cell_measurement_theta_min      1.9750
_shelx_estimated_absorpt_T_max   0.918
_shelx_estimated_absorpt_T_min   0.899
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48323
_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    1.435
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1196
_exptl_crystal_preparation       ?
_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  0.0342
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29862
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.114
_diffrn_reflns_theta_min         1.982
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.948
_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  41.00   0.50    5.46    --   10.60 -57.00-180.00  240
  2  ω    -20.00 100.00   0.50    5.46    --   10.60  57.00  30.00  240
  3  ω    -79.00  38.00   0.50    5.46    --   10.60 -82.00 120.00  234
  4  ω    -15.00 100.00   0.50    5.46    --   10.60  77.00  30.00  230
  5  ω    -36.00  79.00   0.50    5.46    --  -10.90  77.00 -60.00  230
  6  ω    -38.00  62.00   0.50    5.46    --  -10.90  82.00 -90.00  200
;
_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      -0.0029403000
_diffrn_orient_matrix_UB_12      -0.0605609000
_diffrn_orient_matrix_UB_13      -0.0252658000
_diffrn_orient_matrix_UB_21      -0.0308345000
_diffrn_orient_matrix_UB_22      0.0370657000
_diffrn_orient_matrix_UB_23      -0.0297262000
_diffrn_orient_matrix_UB_31      0.0314636000
_diffrn_orient_matrix_UB_32      0.0307294000
_diffrn_orient_matrix_UB_33      -0.0138917000
_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                4658
_reflns_number_total             5534
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5534
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.052
_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)+(0.0387P)²+1.1178P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0890
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4), C2(H2), C5(H5), C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C24(H24A,H24B)
2.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C12(H12), C14(H14), C9(H9), C00Q(H00Q), C00S(H00S), C11(H11),
 C17(H17), C10(H10), C15(H15), C16(H16), C00Z(H00Z), C012(H012), C013(H013)
2.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C25(H25A,H25B,H25C)
;
_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 0.29616(2) 0.65802(4) 0.54668(2) 0.01839(10) Uani 1 1 d . . . . .
O8 O 0.10413(6) 0.91460(11) 0.27974(6) 0.0213(2) Uani 1 1 d . . . . .
O6 O 0.09121(6) 0.98508(11) 0.47020(6) 0.0233(2) Uani 1 1 d . . . . .
O7 O 0.01534(6) 0.77067(12) 0.31708(6) 0.0267(3) Uani 1 1 d . . . . .
O1 O 0.31160(7) 0.50853(11) 0.53199(6) 0.0262(2) Uani 1 1 d . . . . .
O2 O 0.34285(6) 0.72211(12) 0.61974(6) 0.0241(2) Uani 1 1 d . . . . .
O5 O 0.21681(6) 1.04328(11) 0.46091(7) 0.0302(3) Uani 1 1 d . . . . .
O3 O 0.39113(7) 0.68355(14) 0.39190(6) 0.0317(3) Uani 1 1 d . . . . .
O4 O 0.12957(10) 0.45487(13) 0.55607(7) 0.0459(4) Uani 1 1 d . . . . .
C7 C 0.47183(8) 0.78154(16) 0.51224(8) 0.0178(3) Uani 1 1 d . . . . .
C18 C 0.14921(9) 0.55859(15) 0.40182(8) 0.0176(3) Uani 1 1 d . . . . .
C4 C 0.13096(9) 0.68118(15) 0.45113(8) 0.0162(3) Uani 1 1 d . . . . .
H4 H 0.070746 0.682210 0.447946 0.019 Uiso 1 1 calc R U . . .
C2 C 0.23411(8) 0.76045(15) 0.39265(8) 0.0158(3) Uani 1 1 d . . . . .
H2 H 0.245328 0.816941 0.349287 0.019 Uiso 1 1 calc R U . . .
C23 C 0.15923(8) 0.96089(15) 0.44903(8) 0.0168(3) Uani 1 1 d . . . . .
C20 C 0.08176(9) 0.82847(15) 0.32962(8) 0.0172(3) Uani 1 1 d . . . . .
C8 C 0.47632(9) 0.88876(16) 0.56836(8) 0.0197(3) Uani 1 1 d . . . . .
H8 H 0.426855 0.932210 0.572899 0.024 Uiso 1 1 calc R U . . .
C19 C 0.15269(8) 0.81397(14) 0.40743(8) 0.0149(3) Uani 1 1 d . . . . .
C5 C 0.18660(9) 0.68300(15) 0.53727(8) 0.0170(3) Uani 1 1 d . . . . .
H5 H 0.180507 0.781273 0.559128 0.020 Uiso 1 1 calc R U . . .
C00J C 0.16041(9) 0.60321(16) 0.66794(8) 0.0200(3) Uani 1 1 d . . . . .
C13 C 0.20869(8) 0.60492(15) 0.36729(8) 0.0174(3) Uani 1 1 d . . . . .
C6 C 0.39211(9) 0.73839(16) 0.45343(9) 0.0196(3) Uani 1 1 d . . . . .
C1 C 0.30873(8) 0.77170(15) 0.46848(8) 0.0163(3) Uani 1 1 d . . . . .
H1 H 0.311304 0.875183 0.486749 0.020 Uiso 1 1 calc R U . . .
C12 C 0.54496(9) 0.71808(17) 0.50638(9) 0.0219(3) Uani 1 1 d . . . . .
H12 H 0.542184 0.644459 0.468442 0.026 Uiso 1 1 calc R U . . .
C14 C 0.23341(9) 0.51423(17) 0.31657(9) 0.0219(3) Uani 1 1 d . . . . .
H14 H 0.274064 0.545228 0.293153 0.026 Uiso 1 1 calc R U . . .
C9 C 0.55323(9) 0.93205(17) 0.61767(9) 0.0231(3) Uani 1 1 d . . . . .
H9 H 0.556385 1.005101 0.655983 0.028 Uiso 1 1 calc R U . . .
C00Q C 0.11661(10) 0.50997(17) 0.70268(9) 0.0252(3) Uani 1 1 d . . . . .
H00Q H 0.087796 0.428401 0.674478 0.030 Uiso 1 1 calc R U . . .
C00R C 0.15795(10) 0.56867(16) 0.58656(9) 0.0231(3) Uani 1 1 d . . . . .
C00S C 0.20282(9) 0.72236(17) 0.70993(9) 0.0230(3) Uani 1 1 d . . . . .
H00S H 0.233063 0.786236 0.686859 0.028 Uiso 1 1 calc R U . . .
C11 C 0.62139(9) 0.76174(18) 0.55545(9) 0.0258(3) Uani 1 1 d . . . . .
H11 H 0.671026 0.718616 0.551135 0.031 Uiso 1 1 calc R U . . .
C21 C 0.03983(9) 0.93509(17) 0.20392(8) 0.0231(3) Uani 1 1 d . . . . .
H21A H 0.009478 0.842242 0.187787 0.028 Uiso 1 1 calc R U . . .
H21B H 0.066733 0.961698 0.163889 0.028 Uiso 1 1 calc R U . . .
C17 C 0.11304(10) 0.42182(16) 0.38584(9) 0.0231(3) Uani 1 1 d . . . . .
H17 H 0.072074 0.390725 0.408848 0.028 Uiso 1 1 calc R U . . .
C10 C 0.62524(9) 0.86877(18) 0.61100(9) 0.0253(3) Uani 1 1 d . . . . .
H10 H 0.677725 0.898882 0.644720 0.030 Uiso 1 1 calc R U . . .
C15 C 0.19721(10) 0.37690(17) 0.30087(9) 0.0271(4) Uani 1 1 d . . . . .
H15 H 0.213141 0.313515 0.266056 0.033 Uiso 1 1 calc R U . . .
C16 C 0.13840(11) 0.33123(17) 0.33516(9) 0.0291(4) Uani 1 1 d . . . . .
H16 H 0.114895 0.236520 0.323965 0.035 Uiso 1 1 calc R U . . .
C00Z C 0.20071(10) 0.74732(19) 0.78549(9) 0.0293(4) Uani 1 1 d . . . . .
H00Z H 0.229460 0.828511 0.814137 0.035 Uiso 1 1 calc R U . . .
C22 C -0.02032(10) 1.05188(18) 0.20850(10) 0.0304(4) Uani 1 1 d . . . . .
H22A H -0.063490 1.060494 0.157986 0.046 Uiso 1 1 calc R U . . .
H22B H 0.009158 1.145037 0.221611 0.046 Uiso 1 1 calc R U . . .
H22C H -0.046095 1.026730 0.248916 0.046 Uiso 1 1 calc R U . . .
C24 C 0.09153(10) 1.11505(17) 0.51815(10) 0.0278(4) Uani 1 1 d . . . . .
H24A H 0.035382 1.159347 0.503248 0.033 Uiso 1 1 calc R U . . .
H24B H 0.131024 1.188232 0.509503 0.033 Uiso 1 1 calc R U . . .
C012 C 0.11497(11) 0.53570(19) 0.77778(10) 0.0317(4) Uani 1 1 d . . . . .
H012 H 0.085007 0.471867 0.801163 0.038 Uiso 1 1 calc R U . . .
C013 C 0.15681(11) 0.6542(2) 0.81919(10) 0.0327(4) Uani 1 1 d . . . . .
H013 H 0.155410 0.671672 0.870894 0.039 Uiso 1 1 calc R U . . .
C25 C 0.11690(11) 1.0712(2) 0.60252(10) 0.0346(4) Uani 1 1 d . . . . .
H25A H 0.080666 0.992342 0.609777 0.052 Uiso 1 1 calc R U . . .
H25B H 0.111917 1.155225 0.634521 0.052 Uiso 1 1 calc R U . . .
H25C H 0.174703 1.037219 0.618365 0.052 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 1.4335(11) . ?
S1 O2 1.4363(11) . ?
S1 C5 1.8187(14) . ?
S1 C1 1.8123(14) . ?
O8 C20 1.3316(17) . ?
O8 C21 1.4743(17) . ?
O6 C23 1.3320(17) . ?
O6 C24 1.4688(18) . ?
O7 C20 1.1975(17) . ?
O5 C23 1.1973(17) . ?
O3 C6 1.2099(17) . ?
O4 C00R 1.2073(19) . ?
C7 C8 1.393(2) . ?
C7 C6 1.490(2) . ?
C7 C12 1.396(2) . ?
C18 C4 1.5187(19) . ?
C18 C13 1.396(2) . ?
C18 C17 1.385(2) . ?
C4 H4 1.0000 . ?
C4 C19 1.5509(18) . ?
C4 C5 1.5484(19) . ?
C2 H2 1.0000 . ?
C2 C19 1.5550(18) . ?
C2 C13 1.5179(19) . ?
C2 C1 1.5536(19) . ?
C23 C19 1.5275(19) . ?
C20 C19 1.5466(19) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(2) . ?
C5 H5 1.0000 . ?
C5 C00R 1.541(2) . ?
C00J C00Q 1.394(2) . ?
C00J C00R 1.484(2) . ?
C00J C00S 1.395(2) . ?
C13 C14 1.387(2) . ?
C6 C1 1.5411(19) . ?
C1 H1 1.0000 . ?
C12 H12 0.9500 . ?
C12 C11 1.383(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(2) . ?
C00Q H00Q 0.9500 . ?
C00Q C012 1.378(2) . ?
C00S H00S 0.9500 . ?
C00S C00Z 1.388(2) . ?
C11 H11 0.9500 . ?
C11 C10 1.387(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.494(2) . ?
C17 H17 0.9500 . ?
C17 C16 1.392(2) . ?
C10 H10 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.382(2) . ?
C16 H16 0.9500 . ?
C00Z H00Z 0.9500 . ?
C00Z C013 1.384(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.500(2) . ?
C012 H012 0.9500 . ?
C012 C013 1.383(3) . ?
C013 H013 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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
O1 S1 O2 118.62(6) . . ?
O1 S1 C5 109.83(7) . . ?
O1 S1 C1 109.64(7) . . ?
O2 S1 C5 107.12(6) . . ?
O2 S1 C1 108.25(6) . . ?
C1 S1 C5 102.10(6) . . ?
C20 O8 C21 114.73(11) . . ?
C23 O6 C24 116.86(11) . . ?
C8 C7 C6 122.69(13) . . ?
C8 C7 C12 119.50(13) . . ?
C12 C7 C6 117.66(13) . . ?
C13 C18 C4 109.52(12) . . ?
C17 C18 C4 129.47(13) . . ?
C17 C18 C13 120.91(13) . . ?
C18 C4 H4 110.8 . . ?
C18 C4 C19 99.45(11) . . ?
C18 C4 C5 115.00(11) . . ?
C19 C4 H4 110.8 . . ?
C5 C4 H4 110.8 . . ?
C5 C4 C19 109.45(11) . . ?
C19 C2 H2 110.8 . . ?
C13 C2 H2 110.8 . . ?
C13 C2 C19 99.41(11) . . ?
C13 C2 C1 113.95(11) . . ?
C1 C2 H2 110.8 . . ?
C1 C2 C19 110.64(11) . . ?
O6 C23 C19 110.21(11) . . ?
O5 C23 O6 124.51(13) . . ?
O5 C23 C19 125.28(13) . . ?
O8 C20 C19 111.11(11) . . ?
O7 C20 O8 125.11(13) . . ?
O7 C20 C19 123.78(12) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 119.91(14) . . ?
C9 C8 H8 120.0 . . ?
C4 C19 C2 101.26(10) . . ?
C23 C19 C4 115.90(11) . . ?
C23 C19 C2 115.13(11) . . ?
C23 C19 C20 106.75(11) . . ?
C20 C19 C4 106.77(11) . . ?
C20 C19 C2 110.76(11) . . ?
S1 C5 H5 107.4 . . ?
C4 C5 S1 112.53(9) . . ?
C4 C5 H5 107.4 . . ?
C00R C5 S1 110.34(10) . . ?
C00R C5 C4 111.50(11) . . ?
C00R C5 H5 107.4 . . ?
C00Q C00J C00R 116.72(14) . . ?
C00Q C00J C00S 119.46(14) . . ?
C00S C00J C00R 123.82(13) . . ?
C18 C13 C2 109.13(12) . . ?
C14 C13 C18 120.60(14) . . ?
C14 C13 C2 130.23(14) . . ?
O3 C6 C7 121.21(13) . . ?
O3 C6 C1 118.79(13) . . ?
C7 C6 C1 119.91(12) . . ?
S1 C1 H1 107.1 . . ?
C2 C1 S1 112.83(9) . . ?
C2 C1 H1 107.1 . . ?
C6 C1 S1 110.44(9) . . ?
C6 C1 C2 111.92(11) . . ?
C6 C1 H1 107.1 . . ?
C7 C12 H12 119.8 . . ?
C11 C12 C7 120.40(14) . . ?
C11 C12 H12 119.8 . . ?
C13 C14 H14 120.8 . . ?
C13 C14 C15 118.34(15) . . ?
C15 C14 H14 120.8 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.00(14) . . ?
C10 C9 H9 120.0 . . ?
C00J C00Q H00Q 119.9 . . ?
C012 C00Q C00J 120.25(15) . . ?
C012 C00Q H00Q 119.9 . . ?
O4 C00R C5 118.47(14) . . ?
O4 C00R C00J 121.34(14) . . ?
C00J C00R C5 120.07(12) . . ?
C00J C00S H00S 120.1 . . ?
C00Z C00S C00J 119.82(14) . . ?
C00Z C00S H00S 120.1 . . ?
C12 C11 H11 120.2 . . ?
C12 C11 C10 119.68(14) . . ?
C10 C11 H11 120.2 . . ?
O8 C21 H21A 109.4 . . ?
O8 C21 H21B 109.4 . . ?
O8 C21 C22 111.24(12) . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C18 C17 H17 120.9 . . ?
C18 C17 C16 118.16(15) . . ?
C16 C17 H17 120.9 . . ?
C9 C10 C11 120.50(14) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 120.96(15) . . ?
C16 C15 H15 119.5 . . ?
C17 C16 H16 119.5 . . ?
C15 C16 C17 121.03(14) . . ?
C15 C16 H16 119.5 . . ?
C00S C00Z H00Z 119.9 . . ?
C013 C00Z C00S 120.13(16) . . ?
C013 C00Z H00Z 119.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O6 C24 H24A 109.9 . . ?
O6 C24 H24B 109.9 . . ?
O6 C24 C25 108.94(13) . . ?
H24A C24 H24B 108.3 . . ?
C25 C24 H24A 109.9 . . ?
C25 C24 H24B 109.9 . . ?
C00Q C012 H012 119.9 . . ?
C00Q C012 C013 120.19(15) . . ?
C013 C012 H012 119.9 . . ?
C00Z C013 H013 119.9 . . ?
C012 C013 C00Z 120.15(15) . . ?
C012 C013 H013 119.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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 C5 C00R O4 -91.39(16) . . . . ?
S1 C5 C00R C00J 92.56(14) . . . . ?
O8 C20 C19 C4 -164.40(11) . . . . ?
O8 C20 C19 C2 -54.99(15) . . . . ?
O8 C20 C19 C23 71.06(14) . . . . ?
O6 C23 C19 C4 -51.90(16) . . . . ?
O6 C23 C19 C2 -169.78(11) . . . . ?
O6 C23 C19 C20 66.85(14) . . . . ?
O7 C20 C19 C4 16.50(18) . . . . ?
O7 C20 C19 C2 125.91(15) . . . . ?
O7 C20 C19 C23 -108.04(15) . . . . ?
O1 S1 C5 C4 -74.29(11) . . . . ?
O1 S1 C5 C00R 50.95(11) . . . . ?
O1 S1 C1 C2 75.92(11) . . . . ?
O1 S1 C1 C6 -50.18(11) . . . . ?
O2 S1 C5 C4 155.63(9) . . . . ?
O2 S1 C5 C00R -79.13(11) . . . . ?
O2 S1 C1 C2 -153.30(9) . . . . ?
O2 S1 C1 C6 80.60(11) . . . . ?
O5 C23 C19 C4 128.31(15) . . . . ?
O5 C23 C19 C2 10.4(2) . . . . ?
O5 C23 C19 C20 -112.94(16) . . . . ?
O3 C6 C1 S1 113.62(14) . . . . ?
O3 C6 C1 C2 -12.98(19) . . . . ?
C7 C8 C9 C10 0.0(2) . . . . ?
C7 C6 C1 S1 -69.89(15) . . . . ?
C7 C6 C1 C2 163.50(12) . . . . ?
C7 C12 C11 C10 0.3(2) . . . . ?
C18 C4 C19 C2 -42.76(12) . . . . ?
C18 C4 C19 C23 -168.08(11) . . . . ?
C18 C4 C19 C20 73.18(12) . . . . ?
C18 C4 C5 S1 46.11(14) . . . . ?
C18 C4 C5 C00R -78.49(15) . . . . ?
C18 C13 C14 C15 0.3(2) . . . . ?
C18 C17 C16 C15 -0.8(2) . . . . ?
C4 C18 C13 C2 0.73(15) . . . . ?
C4 C18 C13 C14 -177.28(12) . . . . ?
C4 C18 C17 C16 176.81(14) . . . . ?
C4 C5 C00R O4 34.4(2) . . . . ?
C4 C5 C00R C00J -141.62(13) . . . . ?
C2 C13 C14 C15 -177.25(13) . . . . ?
C23 O6 C24 C25 -96.14(15) . . . . ?
C20 O8 C21 C22 83.24(16) . . . . ?
C8 C7 C6 O3 155.87(15) . . . . ?
C8 C7 C6 C1 -20.5(2) . . . . ?
C8 C7 C12 C11 -0.4(2) . . . . ?
C8 C9 C10 C11 -0.2(2) . . . . ?
C19 C4 C5 S1 -64.79(13) . . . . ?
C19 C4 C5 C00R 170.61(11) . . . . ?
C19 C2 C13 C18 -27.81(14) . . . . ?
C19 C2 C13 C14 149.95(14) . . . . ?
C19 C2 C1 S1 62.04(13) . . . . ?
C19 C2 C1 C6 -172.66(11) . . . . ?
C5 S1 C1 C2 -40.49(11) . . . . ?
C5 S1 C1 C6 -166.59(10) . . . . ?
C5 C4 C19 C2 78.11(13) . . . . ?
C5 C4 C19 C23 -47.21(15) . . . . ?
C5 C4 C19 C20 -165.95(11) . . . . ?
C00J C00Q C012 C013 0.0(2) . . . . ?
C00J C00S C00Z C013 0.1(2) . . . . ?
C13 C18 C4 C19 26.76(14) . . . . ?
C13 C18 C4 C5 -89.99(14) . . . . ?
C13 C18 C17 C16 0.8(2) . . . . ?
C13 C2 C19 C4 43.23(12) . . . . ?
C13 C2 C19 C23 169.06(11) . . . . ?
C13 C2 C19 C20 -69.72(13) . . . . ?
C13 C2 C1 S1 -48.96(14) . . . . ?
C13 C2 C1 C6 76.34(15) . . . . ?
C13 C14 C15 C16 -0.3(2) . . . . ?
C6 C7 C8 C9 -175.02(14) . . . . ?
C6 C7 C12 C11 175.10(14) . . . . ?
C1 S1 C5 C4 41.99(11) . . . . ?
C1 S1 C5 C00R 167.22(10) . . . . ?
C1 C2 C19 C4 -76.90(13) . . . . ?
C1 C2 C19 C23 48.92(15) . . . . ?
C1 C2 C19 C20 170.14(11) . . . . ?
C1 C2 C13 C18 89.86(14) . . . . ?
C1 C2 C13 C14 -92.38(17) . . . . ?
C12 C7 C8 C9 0.3(2) . . . . ?
C12 C7 C6 O3 -19.5(2) . . . . ?
C12 C7 C6 C1 164.10(13) . . . . ?
C12 C11 C10 C9 0.0(2) . . . . ?
C14 C15 C16 C17 0.6(2) . . . . ?
C00Q C00J C00R O4 -10.2(2) . . . . ?
C00Q C00J C00R C5 165.78(13) . . . . ?
C00Q C00J C00S C00Z -0.3(2) . . . . ?
C00Q C012 C013 C00Z -0.2(3) . . . . ?
C00R C00J C00Q C012 -179.17(14) . . . . ?
C00R C00J C00S C00Z 179.08(14) . . . . ?
C00S C00J C00Q C012 0.3(2) . . . . ?
C00S C00J C00R O4 170.44(16) . . . . ?
C00S C00J C00R C5 -13.6(2) . . . . ?
C00S C00Z C013 C012 0.1(3) . . . . ?
C21 O8 C20 O7 -0.6(2) . . . . ?
C21 O8 C20 C19 -179.72(11) . . . . ?
C17 C18 C4 C19 -149.65(15) . . . . ?
C17 C18 C4 C5 93.60(17) . . . . ?
C17 C18 C13 C2 177.49(12) . . . . ?
C17 C18 C13 C14 -0.5(2) . . . . ?
C24 O6 C23 O5 -6.4(2) . . . . ?
C24 O6 C23 C19 173.83(12) . . . . ?

_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 -0.022 0.188 0.359 7.9 0.0 ?
2 0.022 0.812 0.641 7.9 0.0 ?
3 0.478 0.313 0.859 7.9 0.0 ?
4 0.522 0.688 0.141 7.9 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.494
_oxdiff_exptl_absorpt_empirical_full_min 0.609
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_k11208-myc-d(lysh0821)_auto
_database_code_depnum_ccdc_archive 'CCDC 2401416'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2024-11-08 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_audit_creation_date             2023-09-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.17 svn.r577a77a9 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H10 Cl2 N2'
_chemical_formula_sum            'C16 H10 Cl2 N2'
_chemical_formula_weight         301.16
_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'

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

_cell_length_a                   15.4787(3)
_cell_length_b                   13.8797(4)
_cell_length_c                   6.2389(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.168(2)
_cell_angle_gamma                90
_cell_volume                     1319.31(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      26.8750
_cell_measurement_theta_min      1.9780
_shelx_estimated_absorpt_T_max   0.831
_shelx_estimated_absorpt_T_min   0.795
_exptl_absorpt_coefficient_mu    0.481
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40803
_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    1.516
_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          0.5
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            18065
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.975
_diffrn_reflns_theta_min         1.985
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.963
_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    7.69    --   10.60   0.00 120.00  358
  2  ω    -15.00 100.00   0.50    7.69    --   10.60  77.00 -90.00  230
  3  ω    -79.00  38.00   0.50    7.69    --   10.60 -82.00-180.00  234
  4  ω    -15.00 100.00   0.50    7.69    --   10.60  77.00 -30.00  230
  5  ω    -17.00 100.00   0.50    7.69    --   10.60  82.00 150.00  234
  6  ω    -38.00   8.00   0.50    7.69    --  -10.90  82.00 -90.00   92
  7  ω    -41.00  79.00   0.50    7.69    --  -10.90  57.00  30.00  240
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0405506000
_diffrn_orient_matrix_UB_12      -0.0233490000
_diffrn_orient_matrix_UB_13      -0.0381745000
_diffrn_orient_matrix_UB_21      0.0223940000
_diffrn_orient_matrix_UB_22      -0.0443713000
_diffrn_orient_matrix_UB_23      -0.0038159000
_diffrn_orient_matrix_UB_31      -0.0047509000
_diffrn_orient_matrix_UB_32      -0.0097529000
_diffrn_orient_matrix_UB_33      0.1089564000
_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                2290
_reflns_number_total             2758
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (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         0.259
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2758
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0311
_refine_ls_restrained_S_all      1.070
_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)+(0.0410P)²+0.2720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0830
_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:
 C8(H008), C5(H00A), C4(H00B), C1(H00C), C9(H00D), C16(H00E), C2(H00F),
 C12(H00G), C15(H00I), C13(H00J)
;
_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
Cl01 Cl 0.12714(2) 0.60379(3) 0.91458(7) 0.02920(13) Uani 1 1 d . . . . .
Cl02 Cl 0.99883(2) 0.63495(3) 0.29511(8) 0.03668(14) Uani 1 1 d . . . . .
N003 N 0.54285(7) 0.60759(8) 0.7425(2) 0.0200(3) Uani 1 1 d . . . . .
N004 N 0.62244(7) 0.60822(8) 0.6844(2) 0.0197(3) Uani 1 1 d . . . . .
C005 C 0.47067(8) 0.62531(9) 0.5939(2) 0.0161(3) Uani 1 1 d . . . . .
C006 C 0.38555(8) 0.62120(9) 0.6723(2) 0.0162(3) Uani 1 1 d . . . . .
C007 C 0.63089(8) 0.62611(9) 0.4784(2) 0.0163(3) Uani 1 1 d . . . . .
C008 C 0.47644(9) 0.64519(10) 0.3781(2) 0.0194(3) Uani 1 1 d . . . . .
H008 H 0.425149 0.658644 0.274348 0.023 Uiso 1 1 calc R U . . .
C009 C 0.72184(8) 0.62573(9) 0.4314(2) 0.0171(3) Uani 1 1 d . . . . .
C00A C 0.37911(8) 0.57308(10) 0.8648(2) 0.0181(3) Uani 1 1 d . . . . .
H00A H 0.429845 0.543557 0.946425 0.022 Uiso 1 1 calc R U . . .
C00B C 0.29990(8) 0.56745(10) 0.9398(2) 0.0201(3) Uani 1 1 d . . . . .
H00B H 0.296376 0.534862 1.071838 0.024 Uiso 1 1 calc R U . . .
C00C C 0.30989(8) 0.66341(10) 0.5545(2) 0.0194(3) Uani 1 1 d . . . . .
H00C H 0.312980 0.696475 0.422718 0.023 Uiso 1 1 calc R U . . .
C00D C 0.55741(9) 0.64499(10) 0.3180(2) 0.0195(3) Uani 1 1 d . . . . .
H00D H 0.563543 0.657312 0.171692 0.023 Uiso 1 1 calc R U . . .
C00E C 0.79200(9) 0.59360(10) 0.5876(3) 0.0214(3) Uani 1 1 d . . . . .
H00E H 0.781179 0.569908 0.723288 0.026 Uiso 1 1 calc R U . . .
C00F C 0.23010(9) 0.65777(10) 0.6271(3) 0.0216(3) Uani 1 1 d . . . . .
H00F H 0.178909 0.686435 0.545580 0.026 Uiso 1 1 calc R U . . .
C00G C 0.73939(9) 0.65885(10) 0.2321(2) 0.0198(3) Uani 1 1 d . . . . .
H00G H 0.692305 0.679785 0.123153 0.024 Uiso 1 1 calc R U . . .
C00H C 0.22628(8) 0.61001(10) 0.8191(3) 0.0201(3) Uani 1 1 d . . . . .
C00I C 0.87737(9) 0.59590(11) 0.5468(3) 0.0253(4) Uani 1 1 d . . . . .
H00I H 0.924819 0.574042 0.653619 0.030 Uiso 1 1 calc R U . . .
C00J C 0.82440(9) 0.66164(10) 0.1908(3) 0.0217(3) Uani 1 1 d . . . . .
H00J H 0.835799 0.684782 0.055206 0.026 Uiso 1 1 calc R U . . .
C00K C 0.89229(9) 0.63034(10) 0.3493(3) 0.0227(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl01 C00H 1.7435(13) . ?
Cl02 C00K 1.7422(14) . ?
N003 N004 1.3442(15) . ?
N003 C005 1.3425(17) . ?
N004 C007 1.3377(19) . ?
C005 C006 1.4850(18) . ?
C005 C008 1.393(2) . ?
C006 C00A 1.393(2) . ?
C006 C00C 1.3969(19) . ?
C007 C009 1.4878(17) . ?
C007 C00D 1.4005(19) . ?
C008 H008 0.9500 . ?
C008 C00D 1.3700(18) . ?
C009 C00E 1.3982(19) . ?
C009 C00G 1.397(2) . ?
C00A H00A 0.9500 . ?
C00A C00B 1.3894(18) . ?
C00B H00B 0.9500 . ?
C00B C00H 1.3824(19) . ?
C00C H00C 0.9500 . ?
C00C C00F 1.3909(18) . ?
C00D H00D 0.9500 . ?
C00E H00E 0.9500 . ?
C00E C00I 1.3894(18) . ?
C00F H00F 0.9500 . ?
C00F C00H 1.379(2) . ?
C00G H00G 0.9500 . ?
C00G C00J 1.3853(18) . ?
C00I H00I 0.9500 . ?
C00I C00K 1.379(2) . ?
C00J H00J 0.9500 . ?
C00J C00K 1.380(2) . ?

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
C005 N003 N004 120.22(12) . . ?
C007 N004 N003 120.66(11) . . ?
N003 C005 C006 116.38(12) . . ?
N003 C005 C008 121.08(12) . . ?
C008 C005 C006 122.54(12) . . ?
C00A C006 C005 120.33(12) . . ?
C00A C006 C00C 118.28(12) . . ?
C00C C006 C005 121.38(13) . . ?
N004 C007 C009 116.42(12) . . ?
N004 C007 C00D 121.08(12) . . ?
C00D C007 C009 122.50(13) . . ?
C005 C008 H008 120.6 . . ?
C00D C008 C005 118.81(13) . . ?
C00D C008 H008 120.6 . . ?
C00E C009 C007 120.62(13) . . ?
C00G C009 C007 120.92(12) . . ?
C00G C009 C00E 118.46(12) . . ?
C006 C00A H00A 119.4 . . ?
C00B C00A C006 121.24(13) . . ?
C00B C00A H00A 119.4 . . ?
C00A C00B H00B 120.5 . . ?
C00H C00B C00A 118.97(14) . . ?
C00H C00B H00B 120.5 . . ?
C006 C00C H00C 119.5 . . ?
C00F C00C C006 121.01(14) . . ?
C00F C00C H00C 119.5 . . ?
C007 C00D H00D 120.9 . . ?
C008 C00D C007 118.16(13) . . ?
C008 C00D H00D 120.9 . . ?
C009 C00E H00E 119.6 . . ?
C00I C00E C009 120.78(14) . . ?
C00I C00E H00E 119.6 . . ?
C00C C00F H00F 120.4 . . ?
C00H C00F C00C 119.12(13) . . ?
C00H C00F H00F 120.4 . . ?
C009 C00G H00G 119.5 . . ?
C00J C00G C009 121.01(13) . . ?
C00J C00G H00G 119.5 . . ?
C00B C00H Cl01 118.91(12) . . ?
C00F C00H Cl01 119.71(11) . . ?
C00F C00H C00B 121.38(13) . . ?
C00E C00I H00I 120.4 . . ?
C00K C00I C00E 119.11(14) . . ?
C00K C00I H00I 120.4 . . ?
C00G C00J H00J 120.5 . . ?
C00K C00J C00G 119.08(14) . . ?
C00K C00J H00J 120.5 . . ?
C00I C00K Cl02 119.99(12) . . ?
C00I C00K C00J 121.55(13) . . ?
C00J C00K Cl02 118.46(12) . . ?

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
N003 N004 C007 C009 179.63(11) . . . . ?
N003 N004 C007 C00D 0.23(19) . . . . ?
N003 C005 C006 C00A -19.30(19) . . . . ?
N003 C005 C006 C00C 161.92(13) . . . . ?
N003 C005 C008 C00D 1.0(2) . . . . ?
N004 N003 C005 C006 178.85(11) . . . . ?
N004 N003 C005 C008 -0.39(19) . . . . ?
N004 C007 C009 C00E 9.56(19) . . . . ?
N004 C007 C009 C00G -169.38(13) . . . . ?
N004 C007 C00D C008 0.4(2) . . . . ?
C005 N003 N004 C007 -0.22(18) . . . . ?
C005 C006 C00A C00B -179.27(12) . . . . ?
C005 C006 C00C C00F 178.87(12) . . . . ?
C005 C008 C00D C007 -0.9(2) . . . . ?
C006 C005 C008 C00D -178.21(12) . . . . ?
C006 C00A C00B C00H 0.5(2) . . . . ?
C006 C00C C00F C00H 0.3(2) . . . . ?
C007 C009 C00E C00I -178.01(13) . . . . ?
C007 C009 C00G C00J 177.77(12) . . . . ?
C008 C005 C006 C00A 159.93(14) . . . . ?
C008 C005 C006 C00C -18.8(2) . . . . ?
C009 C007 C00D C008 -179.00(12) . . . . ?
C009 C00E C00I C00K -0.1(2) . . . . ?
C009 C00G C00J C00K 0.5(2) . . . . ?
C00A C006 C00C C00F 0.1(2) . . . . ?
C00A C00B C00H Cl01 -179.45(10) . . . . ?
C00A C00B C00H C00F -0.1(2) . . . . ?
C00C C006 C00A C00B -0.5(2) . . . . ?
C00C C00F C00H Cl01 179.06(11) . . . . ?
C00C C00F C00H C00B -0.3(2) . . . . ?
C00D C007 C009 C00E -171.05(13) . . . . ?
C00D C007 C009 C00G 10.0(2) . . . . ?
C00E C009 C00G C00J -1.2(2) . . . . ?
C00E C00I C00K Cl02 179.44(11) . . . . ?
C00E C00I C00K C00J -0.6(2) . . . . ?
C00G C009 C00E C00I 1.0(2) . . . . ?
C00G C00J C00K Cl02 -179.67(11) . . . . ?
C00G C00J C00K C00I 0.4(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 1.585
_oxdiff_exptl_absorpt_empirical_full_min 0.464
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_k11205-myc-i_auto
_database_code_depnum_ccdc_archive 'CCDC 2401417'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2024-11-08 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_audit_creation_date             2023-05-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H28 O6 S, C4 H8 O2'
_chemical_formula_sum            'C43 H36 Cl O8 S0.25'
_chemical_formula_weight         724.18
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.5314(3)
_cell_length_b                   13.6665(4)
_cell_length_c                   25.0346(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.809(2)
_cell_angle_gamma                90
_cell_volume                     3598.83(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12586
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      26.7760
_cell_measurement_theta_min      1.7030
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.966
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31140
_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    1.337
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1516
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1160
_diffrn_reflns_av_unetI/netI     0.1912
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            37585
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.069
_diffrn_reflns_theta_min         1.629
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.947
_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  48.00   0.50   82.19    --   10.60 -37.00-120.00  254
  2  ω    -17.00 100.00   0.50   82.19    --   10.60  82.00  90.00  234
  3  ω    -17.00 100.00   0.50   82.19    --   10.60  82.00 -60.00  234
  4  ω    -79.00  38.00   0.50   82.19    --   10.60 -82.00  30.00  234
  5  ω    -15.00 100.00   0.50   82.19    --   10.60  77.00-150.00  230
  6  ω    -17.00  41.00   0.50   82.19    --   10.60  82.00   0.00  116
  7  ω    -15.00  10.00   0.50   82.19    --  -10.90 -82.00 -90.00   50
;
_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      0.0167431000
_diffrn_orient_matrix_UB_12      0.0388169000
_diffrn_orient_matrix_UB_13      0.0177761000
_diffrn_orient_matrix_UB_21      0.0077148000
_diffrn_orient_matrix_UB_22      -0.0338374000
_diffrn_orient_matrix_UB_23      0.0213657000
_diffrn_orient_matrix_UB_31      0.0649413000
_diffrn_orient_matrix_UB_32      -0.0059692000
_diffrn_orient_matrix_UB_33      -0.0056789000
_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                4658
_reflns_number_total             7507
_reflns_odcompleteness_completeness 99.44
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (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         0.529
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         7507
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1910
_refine_ls_R_factor_gt           0.0769
_refine_ls_restrained_S_all      1.045
_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)+(0.0730P)²+5.2674P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1621
_refine_ls_wR_factor_ref         0.1880
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H00B), C2(H00I), C4(H00N), C1(H00Q)
2.b Secondary CH2 refined with riding coordinates:
 C01A(H01I,H01J)
2.c Aromatic/amide H refined with riding coordinates:
 C17(H00E), C14(H00F), C16(H00J), C21(H00L), C24(H00S), C15(H00V), C25(H00W),
 C8(H00X), C23(H00Y), C9(H00Z), C12(H010), C39(H011), C10(H012), C36(H013),
 C37(H014), C35(H015), C22(H016), C38(H017), C11(H018), C30(H01C), C28(H01D),
 C32(H01E), C29(H01F), C31(H01G)
2.d Idealised Me refined as rotating group:
 C019(H01A,H01B,H01H), C01B(H01K,H01L,H01M)
;
_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
S001 S 0.48732(7) 0.19838(6) 0.63673(3) 0.0186(2) Uani 1 1 d . . . . .
O002 O 0.1611(2) 0.37843(16) 0.62063(9) 0.0223(6) Uani 1 1 d . . . . .
O003 O 0.5651(2) 0.13268(16) 0.60750(9) 0.0229(6) Uani 1 1 d . . . . .
O004 O 0.7285(2) 0.33757(18) 0.58022(9) 0.0274(6) Uani 1 1 d . . . . .
O005 O 0.4929(2) 0.19193(17) 0.69398(9) 0.0235(6) Uani 1 1 d . . . . .
O006 O 0.3402(2) 0.01890(18) 0.62631(9) 0.0257(6) Uani 1 1 d . . . . .
O007 O 0.3476(2) 0.45549(17) 0.48298(9) 0.0264(6) Uani 1 1 d . . . . .
O008 O 0.2266(2) 0.2828(2) 0.73068(11) 0.0386(7) Uani 1 1 d . . . . .
O009 O 0.2701(2) 0.25786(19) 0.81802(10) 0.0365(7) Uani 1 1 d . . . . .
C00A C 0.3196(3) 0.4990(2) 0.62842(13) 0.0177(7) Uani 1 1 d . . . . .
C00B C 0.3196(3) 0.1936(2) 0.61568(13) 0.0179(7) Uani 1 1 d . . . . .
H00B H 0.272817 0.232010 0.642476 0.021 Uiso 1 1 calc R U . . .
C00C C 0.1520(3) 0.3733(2) 0.47750(13) 0.0209(8) Uani 1 1 d . . . . .
C00D C 0.2704(3) 0.0883(3) 0.61787(13) 0.0187(8) Uani 1 1 d . . . . .
C00E C 0.3677(3) 0.1180(3) 0.48892(13) 0.0221(8) Uani 1 1 d . . . . .
H00E H 0.295138 0.076864 0.490004 0.027 Uiso 1 1 calc R U . . .
C00F C 0.5831(3) 0.2385(3) 0.48732(13) 0.0211(8) Uani 1 1 d . . . . .
H00F H 0.656558 0.278830 0.486768 0.025 Uiso 1 1 calc R U . . .
C00G C 0.2610(3) 0.4100(2) 0.60432(13) 0.0178(7) Uani 1 1 d . . . . .
C00H C 0.4846(3) 0.2615(2) 0.51996(12) 0.0172(7) Uani 1 1 d . . . . .
C00I C 0.4708(3) 0.3446(2) 0.55949(12) 0.0162(7) Uani 1 1 d . . . . .
H00I H 0.507804 0.406372 0.545572 0.019 Uiso 1 1 calc R U . . .
C00J C 0.4668(3) 0.0951(3) 0.45637(13) 0.0252(8) Uani 1 1 d . . . . .
H00J H 0.462200 0.038045 0.434710 0.030 Uiso 1 1 calc R U . . .
C00K C 0.2775(3) 0.3992(2) 0.50459(13) 0.0191(8) Uani 1 1 d . . . . .
C00L C 0.2836(3) 0.5241(3) 0.67944(14) 0.0262(9) Uani 1 1 d . . . . .
H00L H 0.221810 0.485761 0.696282 0.031 Uiso 1 1 calc R U . . .
C00M C 0.3226(3) 0.3517(2) 0.55937(13) 0.0164(7) Uani 1 1 d . . . . .
C00N C 0.2879(3) 0.2412(2) 0.55997(12) 0.0162(7) Uani 1 1 d . . . . .
H00N H 0.197037 0.230262 0.548036 0.019 Uiso 1 1 calc R U . . .
C00O C 0.3772(3) 0.2017(2) 0.51960(12) 0.0183(7) Uani 1 1 d . . . . .
C00P C 0.6709(3) 0.3383(2) 0.62100(13) 0.0193(8) Uani 1 1 d . . . . .
C00Q C 0.5260(3) 0.3223(2) 0.61683(12) 0.0162(7) Uani 1 1 d . . . . .
H00Q H 0.486296 0.368611 0.642062 0.019 Uiso 1 1 calc R U . . .
C00R C 0.1299(3) 0.0739(2) 0.60763(13) 0.0197(8) Uani 1 1 d . . . . .
C00S C 0.4607(3) 0.6374(3) 0.63032(14) 0.0271(9) Uani 1 1 d . . . . .
H00S H 0.521378 0.676776 0.613519 0.032 Uiso 1 1 calc R U . . .
C00T C 0.7374(3) 0.3552(2) 0.67408(14) 0.0200(8) Uani 1 1 d . . . . .
C00U C 0.2465(3) 0.2280(3) 0.76778(16) 0.0291(9) Uani 1 1 d . . . . .
C00V C 0.5722(3) 0.1557(3) 0.45556(13) 0.0250(8) Uani 1 1 d . . . . .
H00V H 0.638543 0.140028 0.432656 0.030 Uiso 1 1 calc R U . . .
C00W C 0.4086(3) 0.5572(2) 0.60362(14) 0.0214(8) Uani 1 1 d . . . . .
H00W H 0.433202 0.541668 0.568605 0.026 Uiso 1 1 calc R U . . .
C00X C 0.6760(3) 0.3608(2) 0.72184(14) 0.0249(8) Uani 1 1 d . . . . .
H00X H 0.586085 0.354731 0.721692 0.030 Uiso 1 1 calc R U . . .
C00Y C 0.4254(4) 0.6607(3) 0.68104(15) 0.0308(9) Uani 1 1 d . . . . .
H00Y H 0.462111 0.715710 0.699069 0.037 Uiso 1 1 calc R U . . .
C00Z C 0.7455(3) 0.3751(3) 0.76995(15) 0.0306(9) Uani 1 1 d . . . . .
H00Z H 0.703337 0.378919 0.802570 0.037 Uiso 1 1 calc R U . . .
C010 C 0.8700(3) 0.3664(3) 0.67492(15) 0.0273(9) Uani 1 1 d . . . . .
H010 H 0.912825 0.365285 0.642405 0.033 Uiso 1 1 calc R U . . .
C011 C 0.0874(3) -0.0130(3) 0.58431(15) 0.0279(9) Uani 1 1 d . . . . .
H011 H 0.147070 -0.061789 0.575418 0.034 Uiso 1 1 calc R U . . .
C012 C 0.8767(4) 0.3839(3) 0.76998(16) 0.0366(10) Uani 1 1 d . . . . .
H012 H 0.924420 0.393216 0.802783 0.044 Uiso 1 1 calc R U . . .
C013 C -0.0872(3) 0.1265(3) 0.61143(17) 0.0385(10) Uani 1 1 d . . . . .
H013 H -0.147489 0.173727 0.621699 0.046 Uiso 1 1 calc R U . . .
C014 C -0.1286(4) 0.0413(3) 0.58740(16) 0.0363(10) Uani 1 1 d . . . . .
H014 H -0.216900 0.030632 0.580026 0.044 Uiso 1 1 calc R U . . .
C015 C 0.0416(3) 0.1446(3) 0.62094(16) 0.0306(9) Uani 1 1 d . . . . .
H015 H 0.069293 0.204876 0.636438 0.037 Uiso 1 1 calc R U . . .
C016 C 0.3364(4) 0.6040(3) 0.70579(15) 0.0360(10) Uani 1 1 d . . . . .
H016 H 0.311990 0.620115 0.740747 0.043 Uiso 1 1 calc R U . . .
C017 C -0.0410(3) -0.0291(3) 0.57393(16) 0.0370(10) Uani 1 1 d . . . . .
H017 H -0.069183 -0.088514 0.557571 0.044 Uiso 1 1 calc R U . . .
C018 C 0.9382(4) 0.3791(3) 0.72286(16) 0.0357(10) Uani 1 1 d . . . . .
H018 H 1.028151 0.384658 0.723327 0.043 Uiso 1 1 calc R U . . .
C019 C 0.3906(4) 0.4100(3) 0.81414(17) 0.0426(11) Uani 1 1 d . . . . .
H01A H 0.401979 0.403651 0.775678 0.064 Uiso 1 1 calc R U . . .
H01B H 0.461530 0.378113 0.834054 0.064 Uiso 1 1 calc R U . . .
H01H H 0.388353 0.479508 0.823758 0.064 Uiso 1 1 calc R U . . .
C01A C 0.2688(4) 0.3626(3) 0.82773(17) 0.0393(10) Uani 1 1 d . . . . .
H01I H 0.253574 0.374702 0.865883 0.047 Uiso 1 1 calc R U . . .
H01J H 0.197882 0.392591 0.806030 0.047 Uiso 1 1 calc R U . . .
C01B C 0.2490(4) 0.1189(3) 0.76365(17) 0.0458(11) Uani 1 1 d . . . . .
H01K H 0.182024 0.097204 0.737769 0.069 Uiso 1 1 calc R U . . .
H01L H 0.234645 0.090216 0.798712 0.069 Uiso 1 1 calc R U . . .
H01M H 0.331938 0.097856 0.751750 0.069 Uiso 1 1 calc R U . . .
C01C C -0.0765(4) 0.3313(3) 0.42154(17) 0.0418(11) Uani 1 1 d . . . . .
H01C H -0.154434 0.317009 0.402431 0.050 Uiso 1 1 calc R U . . .
C01D C 0.0416(4) 0.3574(4) 0.50370(16) 0.0519(13) Uani 1 1 d . . . . .
H01D H 0.043381 0.359705 0.541655 0.062 Uiso 1 1 calc R U . . .
C01E C 0.1452(4) 0.3677(4) 0.42247(16) 0.0524(14) Uani 1 1 d . . . . .
H01E H 0.219222 0.379568 0.403263 0.063 Uiso 1 1 calc R U . . .
C01F C -0.0716(4) 0.3383(4) 0.47523(17) 0.0608(15) Uani 1 1 d . . . . .
H01F H -0.147171 0.329991 0.493917 0.073 Uiso 1 1 calc R U . . .
C01G C 0.0325(4) 0.3451(4) 0.39488(18) 0.0657(16) Uani 1 1 d . . . . .
H01G H 0.030476 0.339040 0.357041 0.079 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
S001 O003 1.439(2) . ?
S001 O005 1.434(2) . ?
S001 C00B 1.820(3) . ?
S001 C00Q 1.817(3) . ?
O002 C00G 1.225(4) . ?
O004 C00P 1.213(4) . ?
O006 C00D 1.212(4) . ?
O007 C00K 1.212(4) . ?
O008 C00U 1.204(4) . ?
O009 C00U 1.334(4) . ?
O009 C01A 1.452(5) . ?
C00A C00G 1.480(5) . ?
C00A C00L 1.393(4) . ?
C00A C00W 1.397(4) . ?
C00B H00B 1.0000 . ?
C00B C00D 1.532(5) . ?
C00B C00N 1.560(4) . ?
C00C C00K 1.498(5) . ?
C00C C01D 1.379(5) . ?
C00C C01E 1.378(5) . ?
C00D C00R 1.502(5) . ?
C00E H00E 0.9500 . ?
C00E C00J 1.390(4) . ?
C00E C00O 1.379(5) . ?
C00F H00F 0.9500 . ?
C00F C00H 1.388(4) . ?
C00F C00V 1.385(5) . ?
C00G C00M 1.547(4) . ?
C00H C00I 1.518(4) . ?
C00H C00O 1.394(4) . ?
C00I H00I 1.0000 . ?
C00I C00M 1.564(4) . ?
C00I C00Q 1.552(4) . ?
C00J H00J 0.9500 . ?
C00J C00V 1.386(5) . ?
C00K C00M 1.569(5) . ?
C00L H00L 0.9500 . ?
C00L C016 1.379(5) . ?
C00M C00N 1.554(4) . ?
C00N H00N 1.0000 . ?
C00N C00O 1.513(4) . ?
C00P C00Q 1.541(4) . ?
C00P C00T 1.489(5) . ?
C00Q H00Q 1.0000 . ?
C00R C011 1.388(5) . ?
C00R C015 1.393(5) . ?
C00S H00S 0.9500 . ?
C00S C00W 1.383(5) . ?
C00S C00Y 1.378(5) . ?
C00T C00X 1.389(5) . ?
C00T C010 1.404(5) . ?
C00U C01B 1.494(6) . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00X C00Z 1.393(5) . ?
C00Y H00Y 0.9500 . ?
C00Y C016 1.385(5) . ?
C00Z H00Z 0.9500 . ?
C00Z C012 1.387(5) . ?
C010 H010 0.9500 . ?
C010 C018 1.379(5) . ?
C011 H011 0.9500 . ?
C011 C017 1.382(5) . ?
C012 H012 0.9500 . ?
C012 C018 1.375(5) . ?
C013 H013 0.9500 . ?
C013 C014 1.372(5) . ?
C013 C015 1.387(5) . ?
C014 H014 0.9500 . ?
C014 C017 1.387(5) . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C017 H017 0.9500 . ?
C018 H018 0.9500 . ?
C019 H01A 0.9800 . ?
C019 H01B 0.9800 . ?
C019 H01H 0.9800 . ?
C019 C01A 1.492(5) . ?
C01A H01I 0.9900 . ?
C01A H01J 0.9900 . ?
C01B H01K 0.9800 . ?
C01B H01L 0.9800 . ?
C01B H01M 0.9800 . ?
C01C H01C 0.9500 . ?
C01C C01F 1.346(6) . ?
C01C C01G 1.369(6) . ?
C01D H01D 0.9500 . ?
C01D C01F 1.384(6) . ?
C01E H01E 0.9500 . ?
C01E C01G 1.378(6) . ?
C01F H01F 0.9500 . ?
C01G H01G 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
O003 S001 C00B 113.52(15) . . ?
O003 S001 C00Q 107.54(13) . . ?
O005 S001 O003 118.26(14) . . ?
O005 S001 C00B 106.19(13) . . ?
O005 S001 C00Q 109.42(14) . . ?
C00Q S001 C00B 100.44(15) . . ?
C00U O009 C01A 117.2(3) . . ?
C00L C00A C00G 116.7(3) . . ?
C00L C00A C00W 119.1(3) . . ?
C00W C00A C00G 124.2(3) . . ?
S001 C00B H00B 106.9 . . ?
C00D C00B S001 110.4(2) . . ?
C00D C00B H00B 106.9 . . ?
C00D C00B C00N 111.5(3) . . ?
C00N C00B S001 114.0(2) . . ?
C00N C00B H00B 106.9 . . ?
C01D C00C C00K 124.6(3) . . ?
C01E C00C C00K 117.9(3) . . ?
C01E C00C C01D 117.6(3) . . ?
O006 C00D C00B 122.6(3) . . ?
O006 C00D C00R 120.7(3) . . ?
C00R C00D C00B 116.7(3) . . ?
C00J C00E H00E 120.8 . . ?
C00O C00E H00E 120.8 . . ?
C00O C00E C00J 118.4(3) . . ?
C00H C00F H00F 120.7 . . ?
C00V C00F H00F 120.7 . . ?
C00V C00F C00H 118.6(3) . . ?
O002 C00G C00A 120.1(3) . . ?
O002 C00G C00M 117.3(3) . . ?
C00A C00G C00M 122.6(3) . . ?
C00F C00H C00I 130.6(3) . . ?
C00F C00H C00O 119.6(3) . . ?
C00O C00H C00I 109.8(2) . . ?
C00H C00I H00I 110.7 . . ?
C00H C00I C00M 100.0(2) . . ?
C00H C00I C00Q 114.4(3) . . ?
C00M C00I H00I 110.7 . . ?
C00Q C00I H00I 110.7 . . ?
C00Q C00I C00M 110.0(2) . . ?
C00E C00J H00J 120.0 . . ?
C00V C00J C00E 119.9(3) . . ?
C00V C00J H00J 120.0 . . ?
O007 C00K C00C 119.4(3) . . ?
O007 C00K C00M 119.2(3) . . ?
C00C C00K C00M 121.3(3) . . ?
C00A C00L H00L 119.6 . . ?
C016 C00L C00A 120.8(3) . . ?
C016 C00L H00L 119.6 . . ?
C00G C00M C00I 119.0(3) . . ?
C00G C00M C00K 107.7(2) . . ?
C00G C00M C00N 112.7(2) . . ?
C00I C00M C00K 106.6(2) . . ?
C00N C00M C00I 100.0(2) . . ?
C00N C00M C00K 110.4(3) . . ?
C00B C00N H00N 111.4 . . ?
C00M C00N C00B 112.0(3) . . ?
C00M C00N H00N 111.4 . . ?
C00O C00N C00B 109.6(3) . . ?
C00O C00N C00M 100.7(2) . . ?
C00O C00N H00N 111.4 . . ?
C00E C00O C00H 121.8(3) . . ?
C00E C00O C00N 129.6(3) . . ?
C00H C00O C00N 108.5(3) . . ?
O004 C00P C00Q 118.5(3) . . ?
O004 C00P C00T 121.4(3) . . ?
C00T C00P C00Q 120.2(3) . . ?
S001 C00Q H00Q 108.1 . . ?
C00I C00Q S001 111.0(2) . . ?
C00I C00Q H00Q 108.1 . . ?
C00P C00Q S001 110.4(2) . . ?
C00P C00Q C00I 111.1(2) . . ?
C00P C00Q H00Q 108.1 . . ?
C011 C00R C00D 118.6(3) . . ?
C011 C00R C015 119.3(3) . . ?
C015 C00R C00D 122.1(3) . . ?
C00W C00S H00S 119.7 . . ?
C00Y C00S H00S 119.7 . . ?
C00Y C00S C00W 120.7(3) . . ?
C00X C00T C00P 124.0(3) . . ?
C00X C00T C010 119.1(3) . . ?
C010 C00T C00P 117.0(3) . . ?
O008 C00U O009 123.6(4) . . ?
O008 C00U C01B 124.8(4) . . ?
O009 C00U C01B 111.6(4) . . ?
C00F C00V C00J 121.6(3) . . ?
C00F C00V H00V 119.2 . . ?
C00J C00V H00V 119.2 . . ?
C00A C00W H00W 120.2 . . ?
C00S C00W C00A 119.6(3) . . ?
C00S C00W H00W 120.2 . . ?
C00T C00X H00X 119.8 . . ?
C00T C00X C00Z 120.3(3) . . ?
C00Z C00X H00X 119.8 . . ?
C00S C00Y H00Y 119.9 . . ?
C00S C00Y C016 120.1(4) . . ?
C016 C00Y H00Y 119.9 . . ?
C00X C00Z H00Z 120.2 . . ?
C012 C00Z C00X 119.6(3) . . ?
C012 C00Z H00Z 120.2 . . ?
C00T C010 H010 119.9 . . ?
C018 C010 C00T 120.1(3) . . ?
C018 C010 H010 119.9 . . ?
C00R C011 H011 119.7 . . ?
C017 C011 C00R 120.5(3) . . ?
C017 C011 H011 119.7 . . ?
C00Z C012 H012 119.8 . . ?
C018 C012 C00Z 120.4(4) . . ?
C018 C012 H012 119.8 . . ?
C014 C013 H013 119.5 . . ?
C014 C013 C015 121.0(3) . . ?
C015 C013 H013 119.5 . . ?
C013 C014 H014 120.2 . . ?
C013 C014 C017 119.6(4) . . ?
C017 C014 H014 120.2 . . ?
C00R C015 H015 120.2 . . ?
C013 C015 C00R 119.6(3) . . ?
C013 C015 H015 120.2 . . ?
C00L C016 C00Y 119.7(3) . . ?
C00L C016 H016 120.2 . . ?
C00Y C016 H016 120.2 . . ?
C011 C017 C014 120.0(4) . . ?
C011 C017 H017 120.0 . . ?
C014 C017 H017 120.0 . . ?
C010 C018 H018 119.8 . . ?
C012 C018 C010 120.4(3) . . ?
C012 C018 H018 119.8 . . ?
H01A C019 H01B 109.5 . . ?
H01A C019 H01H 109.5 . . ?
H01B C019 H01H 109.5 . . ?
C01A C019 H01A 109.5 . . ?
C01A C019 H01B 109.5 . . ?
C01A C019 H01H 109.5 . . ?
O009 C01A C019 112.0(3) . . ?
O009 C01A H01I 109.2 . . ?
O009 C01A H01J 109.2 . . ?
C019 C01A H01I 109.2 . . ?
C019 C01A H01J 109.2 . . ?
H01I C01A H01J 107.9 . . ?
C00U C01B H01K 109.5 . . ?
C00U C01B H01L 109.5 . . ?
C00U C01B H01M 109.5 . . ?
H01K C01B H01L 109.5 . . ?
H01K C01B H01M 109.5 . . ?
H01L C01B H01M 109.5 . . ?
C01F C01C H01C 120.5 . . ?
C01F C01C C01G 119.0(4) . . ?
C01G C01C H01C 120.5 . . ?
C00C C01D H01D 119.7 . . ?
C00C C01D C01F 120.6(4) . . ?
C01F C01D H01D 119.7 . . ?
C00C C01E H01E 119.5 . . ?
C00C C01E C01G 121.0(4) . . ?
C01G C01E H01E 119.5 . . ?
C01C C01F C01D 121.2(4) . . ?
C01C C01F H01F 119.4 . . ?
C01D C01F H01F 119.4 . . ?
C01C C01G C01E 120.5(4) . . ?
C01C C01G H01G 119.7 . . ?
C01E C01G H01G 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S001 C00B C00D O006 -8.2(4) . . . . ?
S001 C00B C00D C00R 173.3(2) . . . . ?
S001 C00B C00N C00M -61.2(3) . . . . ?
S001 C00B C00N C00O 49.7(3) . . . . ?
O002 C00G C00M C00I -143.9(3) . . . . ?
O002 C00G C00M C00K 94.7(3) . . . . ?
O002 C00G C00M C00N -27.3(4) . . . . ?
O003 S001 C00B C00D 54.0(2) . . . . ?
O003 S001 C00B C00N -72.3(3) . . . . ?
O003 S001 C00Q C00I 73.1(2) . . . . ?
O003 S001 C00Q C00P -50.5(3) . . . . ?
O004 C00P C00Q S001 103.0(3) . . . . ?
O004 C00P C00Q C00I -20.6(4) . . . . ?
O004 C00P C00T C00X 177.3(3) . . . . ?
O004 C00P C00T C010 -2.4(5) . . . . ?
O005 S001 C00B C00D -77.6(2) . . . . ?
O005 S001 C00B C00N 156.1(2) . . . . ?
O005 S001 C00Q C00I -157.28(19) . . . . ?
O005 S001 C00Q C00P 79.1(2) . . . . ?
O006 C00D C00R C011 -28.9(5) . . . . ?
O006 C00D C00R C015 150.8(3) . . . . ?
O007 C00K C00M C00G 99.4(3) . . . . ?
O007 C00K C00M C00I -29.4(4) . . . . ?
O007 C00K C00M C00N -137.1(3) . . . . ?
C00A C00G C00M C00I 34.6(4) . . . . ?
C00A C00G C00M C00K -86.8(3) . . . . ?
C00A C00G C00M C00N 151.2(3) . . . . ?
C00A C00L C016 C00Y 0.7(6) . . . . ?
C00B S001 C00Q C00I -45.8(2) . . . . ?
C00B S001 C00Q C00P -169.4(2) . . . . ?
C00B C00D C00R C011 149.6(3) . . . . ?
C00B C00D C00R C015 -30.6(4) . . . . ?
C00B C00N C00O C00E 85.6(4) . . . . ?
C00B C00N C00O C00H -89.6(3) . . . . ?
C00C C00K C00M C00G -83.0(3) . . . . ?
C00C C00K C00M C00I 148.2(3) . . . . ?
C00C C00K C00M C00N 40.5(4) . . . . ?
C00C C01D C01F C01C 2.3(8) . . . . ?
C00C C01E C01G C01C 2.5(8) . . . . ?
C00D C00B C00N C00M 173.1(2) . . . . ?
C00D C00B C00N C00O -76.0(3) . . . . ?
C00D C00R C011 C017 -179.7(3) . . . . ?
C00D C00R C015 C013 -178.8(3) . . . . ?
C00E C00J C00V C00F 1.2(5) . . . . ?
C00F C00H C00I C00M 154.6(3) . . . . ?
C00F C00H C00I C00Q -87.9(4) . . . . ?
C00F C00H C00O C00E 2.3(5) . . . . ?
C00F C00H C00O C00N 178.0(3) . . . . ?
C00G C00A C00L C016 177.8(3) . . . . ?
C00G C00A C00W C00S -178.0(3) . . . . ?
C00G C00M C00N C00B -54.1(3) . . . . ?
C00G C00M C00N C00O -170.5(3) . . . . ?
C00H C00F C00V C00J -1.0(5) . . . . ?
C00H C00I C00M C00G 165.1(3) . . . . ?
C00H C00I C00M C00K -73.0(3) . . . . ?
C00H C00I C00M C00N 42.0(3) . . . . ?
C00H C00I C00Q S001 -41.6(3) . . . . ?
C00H C00I C00Q C00P 81.6(3) . . . . ?
C00I C00H C00O C00E -176.9(3) . . . . ?
C00I C00H C00O C00N -1.3(4) . . . . ?
C00I C00M C00N C00B 73.3(3) . . . . ?
C00I C00M C00N C00O -43.1(3) . . . . ?
C00J C00E C00O C00H -2.1(5) . . . . ?
C00J C00E C00O C00N -176.8(3) . . . . ?
C00K C00C C01D C01F 176.9(4) . . . . ?
C00K C00C C01E C01G -179.4(4) . . . . ?
C00K C00M C00N C00B -174.6(2) . . . . ?
C00K C00M C00N C00O 69.0(3) . . . . ?
C00L C00A C00G O002 21.1(5) . . . . ?
C00L C00A C00G C00M -157.3(3) . . . . ?
C00L C00A C00W C00S 1.0(5) . . . . ?
C00M C00I C00Q S001 69.9(3) . . . . ?
C00M C00I C00Q C00P -166.9(3) . . . . ?
C00M C00N C00O C00E -156.3(3) . . . . ?
C00M C00N C00O C00H 28.5(3) . . . . ?
C00N C00B C00D O006 119.5(3) . . . . ?
C00N C00B C00D C00R -59.0(3) . . . . ?
C00O C00E C00J C00V 0.4(5) . . . . ?
C00O C00H C00I C00M -26.3(3) . . . . ?
C00O C00H C00I C00Q 91.2(3) . . . . ?
C00P C00T C00X C00Z 178.9(3) . . . . ?
C00P C00T C010 C018 -177.9(3) . . . . ?
C00Q S001 C00B C00D 168.5(2) . . . . ?
C00Q S001 C00B C00N 42.2(3) . . . . ?
C00Q C00I C00M C00G 44.4(4) . . . . ?
C00Q C00I C00M C00K 166.3(2) . . . . ?
C00Q C00I C00M C00N -78.7(3) . . . . ?
C00Q C00P C00T C00X -2.1(5) . . . . ?
C00Q C00P C00T C010 178.2(3) . . . . ?
C00R C011 C017 C014 -0.8(6) . . . . ?
C00S C00Y C016 C00L 0.1(6) . . . . ?
C00T C00P C00Q S001 -77.6(3) . . . . ?
C00T C00P C00Q C00I 158.9(3) . . . . ?
C00T C00X C00Z C012 0.0(5) . . . . ?
C00T C010 C018 C012 -2.0(6) . . . . ?
C00U O009 C01A C019 -80.9(4) . . . . ?
C00V C00F C00H C00I 178.4(3) . . . . ?
C00V C00F C00H C00O -0.7(5) . . . . ?
C00W C00A C00G O002 -159.9(3) . . . . ?
C00W C00A C00G C00M 21.7(5) . . . . ?
C00W C00A C00L C016 -1.3(5) . . . . ?
C00W C00S C00Y C016 -0.3(6) . . . . ?
C00X C00T C010 C018 2.4(5) . . . . ?
C00X C00Z C012 C018 0.5(6) . . . . ?
C00Y C00S C00W C00A -0.2(5) . . . . ?
C00Z C012 C018 C010 0.5(6) . . . . ?
C010 C00T C00X C00Z -1.4(5) . . . . ?
C011 C00R C015 C013 0.9(5) . . . . ?
C013 C014 C017 C011 -0.5(6) . . . . ?
C014 C013 C015 C00R -2.3(6) . . . . ?
C015 C00R C011 C017 0.6(5) . . . . ?
C015 C013 C014 C017 2.1(6) . . . . ?
C01A O009 C00U O008 1.2(5) . . . . ?
C01A O009 C00U C01B -179.2(3) . . . . ?
C01D C00C C00K O007 -143.8(4) . . . . ?
C01D C00C C00K C00M 38.6(5) . . . . ?
C01D C00C C01E C01G -1.3(7) . . . . ?
C01E C00C C00K O007 34.2(5) . . . . ?
C01E C00C C00K C00M -143.4(4) . . . . ?
C01E C00C C01D C01F -1.0(7) . . . . ?
C01F C01C C01G C01E -1.2(8) . . . . ?
C01G C01C C01F C01D -1.1(8) . . . . ?

_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 0.067 -0.108 0.254 35.4 1.1 ?
2 -0.067 0.108 0.746 35.4 1.1 ?
3 -0.067 0.392 0.246 35.4 1.1 ?
4 0.067 0.608 0.754 35.4 1.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.337
_oxdiff_exptl_absorpt_empirical_full_min 0.461
####################################################################### 
# 
# 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_k11212-myc-e(lys0905)_auto
_database_code_depnum_ccdc_archive 'CCDC 2401414'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2024-11-08 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_audit_creation_date             2024-01-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H18 O5 S'
_chemical_formula_sum            'C25 H18 O5 S'
_chemical_formula_weight         430.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.6189(7)
_cell_length_b                   12.2607(5)
_cell_length_c                   14.3744(8)
_cell_angle_alpha                90
_cell_angle_beta                 112.227(7)
_cell_angle_gamma                90
_cell_volume                     2058.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16763
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      26.4740
_cell_measurement_theta_min      1.7480
_shelx_estimated_absorpt_T_max   0.927
_shelx_estimated_absorpt_T_min   0.910
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47670
_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    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            47378
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.084
_diffrn_reflns_theta_min         1.743
_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 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00 100.00   0.50   28.44    --   10.60  52.00 -53.00  244
  2  ω    -79.00  43.00   0.50   28.44    --   10.60 -52.00 161.00  244
  3  ω    -43.00  78.00   0.50   28.44    --  -10.90  52.00 -53.00  242
  4  ω    -15.00 100.00   0.50   28.44    --   10.60  77.00  30.00  230
  5  ω    -15.00 100.00   0.50   28.44    --   10.60  77.00   0.00  230
  6  ω    -17.00 100.00   0.50   28.44    --   10.60  82.00  60.00  234
  7  ω    -15.00 100.00   0.50   28.44    --   10.60  77.00 -30.00  230
  8  ω    -79.00  48.00   0.50   28.44    --   10.60 -37.00-180.00  254
  9  ω    -17.00 100.00   0.50   28.44    --   10.60  82.00  30.00  234
 10  ω    -15.00 100.00   0.50   28.44    --   10.60  77.00-180.00  230
 11  ω   -100.00  21.00   0.50   28.44    --  -10.90 -52.00 161.00  242
 12  ω    -41.00  16.00   0.50   28.44    --  -10.90  57.00  60.00  114
;
_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      0.0212725000
_diffrn_orient_matrix_UB_12      -0.0520062000
_diffrn_orient_matrix_UB_13      0.0199672000
_diffrn_orient_matrix_UB_21      0.0545237000
_diffrn_orient_matrix_UB_22      0.0233415000
_diffrn_orient_matrix_UB_23      0.0270770000
_diffrn_orient_matrix_UB_31      -0.0162805000
_diffrn_orient_matrix_UB_32      0.0098909000
_diffrn_orient_matrix_UB_33      0.0413422000
_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                3616
_reflns_number_total             4372
_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         0.462
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.0028(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4372
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0704
_refine_ls_restrained_S_all      1.129
_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)+(0.0433P)²+4.2967P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.1625
_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 Aromatic/amide H refined with riding coordinates:
 C10(H10), C15(H15), C17(H17), C6(H6), C12(H12), C21(H21), C7(H7), C14(H14),
 C13(H13), C4(H4), C22(H22), C3(H3), C25(H25), C23(H23), C24(H24)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_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 0.41759(6) 0.73911(6) 0.24154(5) 0.0221(2) Uani 1 1 d . . . . .
O5 O 0.52570(18) 0.79381(17) 0.28307(16) 0.0268(5) Uani 1 1 d . . . . .
O4 O 0.3384(2) 0.77333(18) 0.14372(16) 0.0306(5) Uani 1 1 d . . . . .
O2 O 0.4529(2) 0.5664(2) 0.08108(18) 0.0409(6) Uani 1 1 d . . . . .
O3 O 0.1516(2) 0.7176(2) 0.2870(2) 0.0501(7) Uani 1 1 d . . . . .
O1 O -0.0072(3) 0.3038(3) -0.0182(2) 0.0616(9) Uani 1 1 d . . . . .
C11 C 0.5592(3) 0.5820(2) 0.4222(2) 0.0260(7) Uani 1 1 d . . . . .
C16 C 0.5173(3) 0.6644(2) 0.4681(2) 0.0255(7) Uani 1 1 d . . . . .
C8 C 0.3963(3) 0.5498(2) 0.1316(2) 0.0274(7) Uani 1 1 d . . . . .
C18 C 0.3483(3) 0.7456(2) 0.3265(2) 0.0256(6) Uani 1 1 d . . . . .
C9 C 0.4396(3) 0.5984(2) 0.2369(2) 0.0237(6) Uani 1 1 d . . . . .
C10 C 0.5018(3) 0.5428(2) 0.3191(2) 0.0274(7) Uani 1 1 d . . . . .
H10 H 0.509934 0.467135 0.309350 0.033 Uiso 1 1 calc R U . . .
C15 C 0.5813(3) 0.6910(3) 0.5690(2) 0.0316(7) Uani 1 1 d . . . . .
H15 H 0.553166 0.745096 0.601106 0.038 Uiso 1 1 calc R U . . .
C17 C 0.4045(3) 0.7147(2) 0.4221(2) 0.0272(7) Uani 1 1 d . . . . .
H17 H 0.365423 0.727374 0.466076 0.033 Uiso 1 1 calc R U . . .
C5 C 0.2907(3) 0.4858(2) 0.0969(2) 0.0280(7) Uani 1 1 d . . . . .
C6 C 0.2141(3) 0.4888(3) 0.1445(2) 0.0309(7) Uani 1 1 d . . . . .
H6 H 0.231490 0.531252 0.203742 0.037 Uiso 1 1 calc R U . . .
C12 C 0.6615(3) 0.5285(3) 0.4799(2) 0.0325(7) Uani 1 1 d . . . . .
H12 H 0.688578 0.470837 0.450698 0.039 Uiso 1 1 calc R U . . .
C20 C 0.1971(3) 0.8947(3) 0.2479(3) 0.0346(8) Uani 1 1 d . . . . .
C19 C 0.2239(3) 0.7826(3) 0.2865(3) 0.0319(7) Uani 1 1 d . . . . .
C21 C 0.2808(3) 0.9745(3) 0.2747(3) 0.0357(8) Uani 1 1 d . . . . .
H21 H 0.356404 0.956692 0.318788 0.043 Uiso 1 1 calc R U . . .
C7 C 0.1114(3) 0.4305(3) 0.1072(3) 0.0376(8) Uani 1 1 d . . . . .
H7 H 0.058308 0.434653 0.139516 0.045 Uiso 1 1 calc R U . . .
C14 C 0.6835(3) 0.6406(3) 0.6221(2) 0.0357(8) Uani 1 1 d . . . . .
H14 H 0.727161 0.662441 0.689191 0.043 Uiso 1 1 calc R U . . .
C13 C 0.7232(3) 0.5579(3) 0.5780(3) 0.0368(8) Uani 1 1 d . . . . .
H13 H 0.792819 0.521612 0.615338 0.044 Uiso 1 1 calc R U . . .
C4 C 0.2641(3) 0.4220(3) 0.0093(3) 0.0392(8) Uani 1 1 d . . . . .
H4 H 0.315374 0.419527 -0.024915 0.047 Uiso 1 1 calc R U . . .
C2 C 0.0882(3) 0.3667(3) 0.0226(3) 0.0432(9) Uani 1 1 d . . . . .
C22 C 0.2561(4) 1.0799(3) 0.2383(3) 0.0488(10) Uani 1 1 d . . . . .
H22 H 0.314275 1.134033 0.257767 0.059 Uiso 1 1 calc R U . . .
C3 C 0.1638(4) 0.3632(4) -0.0264(3) 0.0505(11) Uani 1 1 d . . . . .
H3 H 0.146245 0.319819 -0.085088 0.061 Uiso 1 1 calc R U . . .
C25 C 0.0859(4) 0.9213(4) 0.1831(4) 0.0630(13) Uani 1 1 d . . . . .
H25 H 0.026537 0.868442 0.165097 0.076 Uiso 1 1 calc R U . . .
C1 C -0.0860(3) 0.3003(4) 0.0320(4) 0.0615(13) Uani 1 1 d . . . . .
H1A H -0.151149 0.253736 -0.006030 0.092 Uiso 1 1 calc R U . . .
H1B H -0.113225 0.374147 0.036509 0.092 Uiso 1 1 calc R U . . .
H1C H -0.047372 0.270450 0.099703 0.092 Uiso 1 1 calc R U . . .
C23 C 0.1484(4) 1.1053(4) 0.1746(4) 0.0702(15) Uani 1 1 d . . . . .
H23 H 0.131200 1.177752 0.150092 0.084 Uiso 1 1 calc R U . . .
C24 C 0.0641(4) 1.0276(4) 0.1453(4) 0.0764(16) Uani 1 1 d . . . . .
H24 H -0.010118 1.046176 0.098798 0.092 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 1.432(2) . ?
S1 O4 1.445(2) . ?
S1 C18 1.752(3) . ?
S1 C9 1.752(3) . ?
O2 C8 1.214(4) . ?
O3 C19 1.214(4) . ?
O1 C2 1.362(5) . ?
O1 C1 1.432(6) . ?
C11 C16 1.414(4) . ?
C11 C10 1.463(4) . ?
C11 C12 1.405(4) . ?
C16 C15 1.406(4) . ?
C16 C17 1.461(4) . ?
C8 C9 1.523(4) . ?
C8 C5 1.461(4) . ?
C18 C17 1.340(4) . ?
C18 C19 1.522(4) . ?
C9 C10 1.332(4) . ?
C10 H10 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.373(5) . ?
C17 H17 0.9500 . ?
C5 C6 1.381(5) . ?
C5 C4 1.410(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.397(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.375(5) . ?
C20 C19 1.473(5) . ?
C20 C21 1.382(5) . ?
C20 C25 1.398(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(5) . ?
C7 H7 0.9500 . ?
C7 C2 1.381(5) . ?
C14 H14 0.9500 . ?
C14 C13 1.386(5) . ?
C13 H13 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.377(5) . ?
C2 C3 1.383(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.357(6) . ?
C3 H3 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.398(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C24 1.370(7) . ?
C24 H24 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
O5 S1 O4 117.94(13) . . ?
O5 S1 C18 109.63(14) . . ?
O5 S1 C9 109.71(14) . . ?
O4 S1 C18 108.74(14) . . ?
O4 S1 C9 108.06(14) . . ?
C9 S1 C18 101.49(14) . . ?
C2 O1 C1 118.0(4) . . ?
C16 C11 C10 125.3(3) . . ?
C12 C11 C16 118.7(3) . . ?
C12 C11 C10 116.0(3) . . ?
C11 C16 C17 124.3(3) . . ?
C15 C16 C11 118.5(3) . . ?
C15 C16 C17 116.7(3) . . ?
O2 C8 C9 117.2(3) . . ?
O2 C8 C5 123.6(3) . . ?
C5 C8 C9 119.2(3) . . ?
C17 C18 S1 119.5(2) . . ?
C17 C18 C19 122.8(3) . . ?
C19 C18 S1 117.7(2) . . ?
C8 C9 S1 114.9(2) . . ?
C10 C9 S1 121.2(2) . . ?
C10 C9 C8 123.4(3) . . ?
C11 C10 H10 115.5 . . ?
C9 C10 C11 129.1(3) . . ?
C9 C10 H10 115.5 . . ?
C16 C15 H15 119.3 . . ?
C14 C15 C16 121.4(3) . . ?
C14 C15 H15 119.3 . . ?
C16 C17 H17 115.5 . . ?
C18 C17 C16 129.1(3) . . ?
C18 C17 H17 115.5 . . ?
C6 C5 C8 122.4(3) . . ?
C6 C5 C4 118.8(3) . . ?
C4 C5 C8 118.8(3) . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.2(3) . . ?
C7 C6 H6 119.4 . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121.4(3) . . ?
C13 C12 H12 119.3 . . ?
C21 C20 C19 120.8(3) . . ?
C21 C20 C25 119.3(4) . . ?
C25 C20 C19 119.9(4) . . ?
O3 C19 C18 118.2(3) . . ?
O3 C19 C20 123.3(3) . . ?
C20 C19 C18 118.5(3) . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 121.1(4) . . ?
C22 C21 H21 119.5 . . ?
C6 C7 H7 120.5 . . ?
C2 C7 C6 119.0(4) . . ?
C2 C7 H7 120.5 . . ?
C15 C14 H14 120.0 . . ?
C15 C14 C13 120.0(3) . . ?
C13 C14 H14 120.0 . . ?
C12 C13 C14 119.9(3) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C5 C4 H4 120.1 . . ?
C3 C4 C5 119.9(4) . . ?
C3 C4 H4 120.1 . . ?
O1 C2 C7 123.9(4) . . ?
O1 C2 C3 115.5(4) . . ?
C7 C2 C3 120.6(3) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.6(4) . . ?
C23 C22 H22 120.2 . . ?
C4 C3 C2 120.5(4) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C20 C25 H25 120.8 . . ?
C24 C25 C20 118.5(4) . . ?
C24 C25 H25 120.8 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.7(4) . . ?
C24 C23 H23 119.7 . . ?
C25 C24 H24 119.6 . . ?
C23 C24 C25 120.9(4) . . ?
C23 C24 H24 119.6 . . ?

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 C18 C17 C16 -6.4(5) . . . . ?
S1 C18 C19 O3 114.9(3) . . . . ?
S1 C18 C19 C20 -64.2(4) . . . . ?
S1 C9 C10 C11 0.8(5) . . . . ?
O5 S1 C18 C17 -51.4(3) . . . . ?
O5 S1 C18 C19 130.8(2) . . . . ?
O5 S1 C9 C8 -116.6(2) . . . . ?
O5 S1 C9 C10 55.7(3) . . . . ?
O4 S1 C18 C17 178.3(2) . . . . ?
O4 S1 C18 C19 0.5(3) . . . . ?
O4 S1 C9 C8 13.2(3) . . . . ?
O4 S1 C9 C10 -174.5(3) . . . . ?
O2 C8 C9 S1 75.8(3) . . . . ?
O2 C8 C9 C10 -96.3(4) . . . . ?
O2 C8 C5 C6 -164.4(3) . . . . ?
O2 C8 C5 C4 13.1(5) . . . . ?
O1 C2 C3 C4 -178.8(4) . . . . ?
C11 C16 C15 C14 1.4(5) . . . . ?
C11 C16 C17 C18 -40.8(5) . . . . ?
C11 C12 C13 C14 1.2(5) . . . . ?
C16 C11 C10 C9 35.7(5) . . . . ?
C16 C11 C12 C13 -2.8(5) . . . . ?
C16 C15 C14 C13 -3.1(5) . . . . ?
C8 C9 C10 C11 172.4(3) . . . . ?
C8 C5 C6 C7 177.2(3) . . . . ?
C8 C5 C4 C3 -178.3(3) . . . . ?
C18 S1 C9 C8 127.5(2) . . . . ?
C18 S1 C9 C10 -60.2(3) . . . . ?
C9 S1 C18 C17 64.5(3) . . . . ?
C9 S1 C18 C19 -113.2(2) . . . . ?
C9 C8 C5 C6 15.9(4) . . . . ?
C9 C8 C5 C4 -166.5(3) . . . . ?
C10 C11 C16 C15 178.3(3) . . . . ?
C10 C11 C16 C17 6.5(5) . . . . ?
C10 C11 C12 C13 -179.9(3) . . . . ?
C15 C16 C17 C18 147.2(3) . . . . ?
C15 C14 C13 C12 1.8(5) . . . . ?
C17 C16 C15 C14 173.9(3) . . . . ?
C17 C18 C19 O3 -62.8(5) . . . . ?
C17 C18 C19 C20 118.2(4) . . . . ?
C5 C8 C9 S1 -104.5(3) . . . . ?
C5 C8 C9 C10 83.3(4) . . . . ?
C5 C6 C7 C2 1.7(5) . . . . ?
C5 C4 C3 C2 0.4(6) . . . . ?
C6 C5 C4 C3 -0.7(5) . . . . ?
C6 C7 C2 O1 177.8(3) . . . . ?
C6 C7 C2 C3 -2.0(5) . . . . ?
C12 C11 C16 C15 1.5(4) . . . . ?
C12 C11 C16 C17 -170.4(3) . . . . ?
C12 C11 C10 C9 -147.4(3) . . . . ?
C20 C21 C22 C23 -0.5(6) . . . . ?
C20 C25 C24 C23 -2.9(9) . . . . ?
C19 C18 C17 C16 171.2(3) . . . . ?
C19 C20 C21 C22 179.8(3) . . . . ?
C19 C20 C25 C24 -178.1(4) . . . . ?
C21 C20 C19 O3 160.9(4) . . . . ?
C21 C20 C19 C18 -20.1(5) . . . . ?
C21 C20 C25 C24 1.8(7) . . . . ?
C21 C22 C23 C24 -0.6(8) . . . . ?
C7 C2 C3 C4 1.0(6) . . . . ?
C4 C5 C6 C7 -0.3(5) . . . . ?
C22 C23 C24 C25 2.3(9) . . . . ?
C25 C20 C19 O3 -19.2(6) . . . . ?
C25 C20 C19 C18 159.8(4) . . . . ?
C25 C20 C21 C22 -0.1(6) . . . . ?
C1 O1 C2 C7 -2.6(6) . . . . ?
C1 O1 C2 C3 177.1(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 2.279
_oxdiff_exptl_absorpt_empirical_full_min 0.603
####################################################################### 
# 
# 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_k11207-myc-a(lys3156)_auto
_database_code_depnum_ccdc_archive 'CCDC 2401415'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2024-11-08 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_audit_creation_date             2023-07-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H6 N'
_chemical_formula_sum            'C8 H7 N'
_chemical_formula_weight         117.15
_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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   7.4555(2)
_cell_length_b                   5.7258(2)
_cell_length_c                   26.8292(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.871(3)
_cell_angle_gamma                90
_cell_volume                     1143.87(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7541
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      26.9150
_cell_measurement_theta_min      3.0160
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.961
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35316
_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    1.360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            13321
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.047
_diffrn_reflns_theta_min         3.041
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.970
_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  35.00   0.50    5.60    --   10.60 -74.00 163.00  228
  2  ω    -14.00 100.00   0.50    5.60    --   10.60  74.00 -67.00  228
  3  ω   -100.00  13.00   0.50    5.60    --  -10.90 -74.00 163.00  226
  4  ω    -35.00  78.00   0.50    5.60    --  -10.90  74.00 -67.00  226
  5  ω    -15.00 100.00   0.50    5.60    --   10.60  77.00 120.00  230
  6  ω    -15.00 100.00   0.50    5.60    --   10.60  77.00-120.00  230
  7  ω    -79.00  36.00   0.50    5.60    --   10.60 -77.00  90.00  230
  8  ω    -41.00  79.00   0.50    5.60    --  -10.90  57.00   0.00  240
  9  ω    -36.00  79.00   0.50    5.60    --  -10.90  77.00 -90.00  230
 10  ω    -15.00 100.00   0.50    5.60    --   10.60  77.00  30.00  230
 11  ω    -79.00  38.00   0.50    5.60    --   10.60 -82.00  30.00  234
 12  ω    -79.00  38.00   0.50    5.60    --   10.60 -82.00-150.00  234
 13  ω    -38.00  28.00   0.50    5.60    --  -10.90  82.00-120.00  132
;
_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      0.0402415000
_diffrn_orient_matrix_UB_12      0.0672888000
_diffrn_orient_matrix_UB_13      0.0197478000
_diffrn_orient_matrix_UB_21      0.0380209000
_diffrn_orient_matrix_UB_22      0.0752143000
_diffrn_orient_matrix_UB_23      -0.0176370000
_diffrn_orient_matrix_UB_31      -0.0775320000
_diffrn_orient_matrix_UB_32      0.0717537000
_diffrn_orient_matrix_UB_33      -0.0000026000
_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                1048
_reflns_number_total             1215
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (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         0.253
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1215
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0381
_refine_ls_restrained_S_all      1.081
_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)+(0.0440P)²+0.7461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1007
_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:
 C2(H004), C8(H005), C6(H006), C4(H007), C5(H008), C3(H009)
;
_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
N001 N 0.27234(13) 0.89975(17) 0.47606(3) 0.0221(3) Uani 1 1 d . . . . .
C002 C 0.29565(14) 0.6976(2) 0.45211(4) 0.0195(3) Uani 1 1 d . . . . .
C003 C 0.34478(15) 0.7191(2) 0.39937(4) 0.0193(3) Uani 1 1 d . . . . .
C004 C 0.29614(15) 0.5474(2) 0.36441(4) 0.0220(3) Uani 1 1 d . . . . .
H004 H 0.233722 0.412232 0.374550 0.026 Uiso 1 1 calc R U . . .
C005 C 0.27294(15) 0.4818(2) 0.47570(4) 0.0218(3) Uani 1 1 d . . . . .
H005 H 0.289077 0.339440 0.458307 0.026 Uiso 1 1 calc R U . . .
C006 C 0.43934(15) 0.9150(2) 0.38375(4) 0.0216(3) Uani 1 1 d . . . . .
H006 H 0.474492 1.032726 0.407212 0.026 Uiso 1 1 calc R U . . .
C007 C 0.43104(16) 0.7682(2) 0.29972(4) 0.0247(3) Uani 1 1 d . . . . .
H007 H 0.459452 0.785279 0.265788 0.030 Uiso 1 1 calc R U . . .
C008 C 0.48199(16) 0.9385(2) 0.33430(4) 0.0240(3) Uani 1 1 d . . . . .
H008 H 0.546450 1.071822 0.324078 0.029 Uiso 1 1 calc R U . . .
C009 C 0.33825(16) 0.5727(2) 0.31492(4) 0.0241(3) Uani 1 1 d . . . . .
H009 H 0.303404 0.455544 0.291305 0.029 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
N001 N001 1.3430(18) 2_556 ?
N001 C002 1.3396(15) . ?
C002 C003 1.4843(16) . ?
C002 C005 1.4022(16) . ?
C003 C004 1.3938(16) . ?
C003 C006 1.4004(16) . ?
C004 H004 0.9500 . ?
C004 C009 1.3872(16) . ?
C005 C005 1.365(2) 2_556 ?
C005 H005 0.9500 . ?
C006 H006 0.9500 . ?
C006 C008 1.3862(16) . ?
C007 H007 0.9500 . ?
C007 C008 1.3855(17) . ?
C007 C009 1.3881(17) . ?
C008 H008 0.9500 . ?
C009 H009 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
C002 N001 N001 120.21(6) . 2_556 ?
N001 C002 C003 115.46(10) . . ?
N001 C002 C005 121.55(10) . . ?
C005 C002 C003 122.98(10) . . ?
C004 C003 C002 120.98(10) . . ?
C004 C003 C006 118.78(11) . . ?
C006 C003 C002 120.24(10) . . ?
C003 C004 H004 119.8 . . ?
C009 C004 C003 120.45(11) . . ?
C009 C004 H004 119.8 . . ?
C002 C005 H005 120.9 . . ?
C005 C005 C002 118.23(7) 2_556 . ?
C005 C005 H005 120.9 2_556 . ?
C003 C006 H006 119.8 . . ?
C008 C006 C003 120.46(11) . . ?
C008 C006 H006 119.8 . . ?
C008 C007 H007 120.2 . . ?
C008 C007 C009 119.64(11) . . ?
C009 C007 H007 120.2 . . ?
C006 C008 H008 119.9 . . ?
C007 C008 C006 120.30(11) . . ?
C007 C008 H008 119.9 . . ?
C004 C009 C007 120.36(11) . . ?
C004 C009 H009 119.8 . . ?
C007 C009 H009 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
N001 N001 C002 C003 -179.99(11) 2_556 . . . ?
N001 N001 C002 C005 0.59(19) 2_556 . . . ?
N001 C002 C003 C004 -150.71(11) . . . . ?
N001 C002 C003 C006 28.43(15) . . . . ?
N001 C002 C005 C005 -0.4(2) . . . 2_556 ?
C002 C003 C004 C009 178.11(10) . . . . ?
C002 C003 C006 C008 -178.53(10) . . . . ?
C003 C002 C005 C005 -179.77(12) . . . 2_556 ?
C003 C004 C009 C007 0.67(17) . . . . ?
C003 C006 C008 C007 0.17(17) . . . . ?
C004 C003 C006 C008 0.63(17) . . . . ?
C005 C002 C003 C004 28.69(16) . . . . ?
C005 C002 C003 C006 -152.16(11) . . . . ?
C006 C003 C004 C009 -1.05(17) . . . . ?
C008 C007 C009 C004 0.15(18) . . . . ?
C009 C007 C008 C006 -0.56(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.232
_oxdiff_exptl_absorpt_empirical_full_min 0.446
####################################################################### 
# 
# 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_2501053lt_auto
_database_code_depnum_ccdc_archive 'CCDC 2421920'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2025-02-06 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_audit_creation_date             2025-02-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H10 F6 N2'
_chemical_formula_sum            'C18 H10 F6 N2'
_chemical_formula_weight         368.28
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   10.7515(16)
_cell_length_b                   9.9866(15)
_cell_length_c                   14.1041(19)
_cell_angle_alpha                90
_cell_angle_beta                 95.720(13)
_cell_angle_gamma                90
_cell_volume                     1506.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2195
_cell_measurement_temperature    100.01(13)
_cell_measurement_theta_max      72.3600
_cell_measurement_theta_min      6.2670
_shelx_estimated_absorpt_T_max   0.937
_shelx_estimated_absorpt_T_min   0.848
_exptl_absorpt_coefficient_mu    1.316
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.96a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4122
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.076
_diffrn_reflns_theta_max         67.076
_diffrn_reflns_theta_min         6.062
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_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   -131.00 -87.00   0.50    0.23    --  -77.71 -30.00 -60.00   88
  2  ω   -124.00 -87.00   0.50    0.23    --  -77.71 -30.00 -90.00   74
  3  ω   -121.00 -95.00   0.50    0.23    --  -77.71 -30.00-120.00   52
  4  ω   -127.00 -86.00   0.50    0.23    --  -77.71 -30.00-150.00   82
  5  ω    -88.00 -30.00   0.50    0.23    --  -77.71 111.00-180.00  116
  6  ω    -69.00 -30.00   0.50    0.23    --  -77.71 111.00-120.00   78
  7  ω    -90.00 -36.00   0.50    0.23    --  -77.71 111.00  30.00  108
  8  ω    -85.00 -42.00   0.50    0.23    --  -77.71 111.00  90.00   86
  9  ω    -63.00 -37.00   0.50    0.23    --  -77.71 111.00 120.00   52
 10  ω    -65.00 -18.00   0.50    0.23    --  -57.29 125.00  90.00   94
 11  ω     67.00  93.00   0.50    0.23    --   55.92  30.00  90.00   52
 12  ω     90.00 129.00   0.50    0.23    --   83.05  30.00  60.00   78
 13  ω     75.00 120.00   0.50    0.23    --   67.81  30.00 -60.00   90
 14  ω    111.00 136.00   0.50    0.23    --   83.05  30.00 -60.00   50
 15  ω     67.00  94.00   0.50    0.23    --   55.92  30.00-120.00   54
 16  ω     91.00 132.00   0.50    0.23    --   83.05  30.00-150.00   82
 17  ω     55.00 134.00   0.50    0.23    --   83.05  15.00-180.00  158
 18  ω     33.00  66.00   0.50    0.23    --   55.92 -95.00-120.00   66
 19  ω     40.00  82.00   0.50    0.23    --   83.05 -95.00  60.00   84
 20  ω     56.00  87.00   0.50    0.23    --   83.05 -95.00 150.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0372340000
_diffrn_orient_matrix_UB_12      0.0986334000
_diffrn_orient_matrix_UB_13      -0.0818897000
_diffrn_orient_matrix_UB_21      -0.1076725000
_diffrn_orient_matrix_UB_22      -0.0935801000
_diffrn_orient_matrix_UB_23      -0.0378411000
_diffrn_orient_matrix_UB_31      -0.0880654000
_diffrn_orient_matrix_UB_32      0.0727127000
_diffrn_orient_matrix_UB_33      0.0627169000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1061
_reflns_number_total             1346
_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 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1346
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0694
_refine_ls_restrained_S_all      1.081
_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)+(0.1712P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2092
_refine_ls_wR_factor_ref         0.2225
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 F10-C9 \\sim F10A-C9
 with sigma of 0.02
 F12-C9 \\sim F12A-C9
 with sigma of 0.02
 F11-C9 \\sim F11A-C9
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F10 \\sim F11 \\sim F12 \\sim F10A \\sim F11A \\sim F12A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(F10A)=Sof(F11A)=Sof(F12A)=1-FVAR(1)
 Sof(F10)=Sof(F11)=Sof(F12)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C13(H13)
;
_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
N1 N 0.44579(19) 0.18167(18) 0.26888(15) 0.0533(7) Uani 1 1 d . . . . .
C2 C 0.3902(2) 0.2979(2) 0.28869(17) 0.0509(7) Uani 1 1 d . . . . .
C3 C 0.2716(2) 0.2871(2) 0.33103(17) 0.0506(7) Uani 1 1 d . . . . .
C4 C 0.2403(2) 0.1700(2) 0.37900(18) 0.0533(7) Uani 1 1 d . . . . .
H4 H 0.297093 0.096928 0.384285 0.064 Uiso 1 1 calc R U . . .
C5 C 0.1297(3) 0.1603(2) 0.41791(17) 0.0542(7) Uani 1 1 d . . . . .
H5 H 0.110660 0.080586 0.450302 0.065 Uiso 1 1 calc R U . . .
C6 C 0.0433(2) 0.2660(2) 0.41090(17) 0.0516(7) Uani 1 1 d . . . . .
C7 C 0.0736(2) 0.3822(2) 0.36392(18) 0.0540(7) Uani 1 1 d . . . . .
H7 H 0.016503 0.455104 0.358667 0.065 Uiso 1 1 calc R U . . .
C8 C 0.1849(2) 0.3924(2) 0.32523(17) 0.0538(7) Uani 1 1 d . . . . .
H8 H 0.203902 0.472759 0.293650 0.065 Uiso 1 1 calc R U . . .
C9 C -0.0783(3) 0.2544(2) 0.45042(17) 0.0561(7) Uani 1 1 d D . . . .
C13 C 0.4452(2) 0.4214(2) 0.26935(16) 0.0526(7) Uani 1 1 d . . . . .
H13 H 0.405809 0.503278 0.283300 0.063 Uiso 1 1 calc R U . . .
F10 F -0.1202(3) 0.3700(2) 0.4792(2) 0.0923(11) Uani 0.821(4) 1 d D U P A 1
F11 F -0.16655(19) 0.2051(3) 0.38761(15) 0.0787(9) Uani 0.821(4) 1 d D U P A 1
F12 F -0.0738(2) 0.1721(3) 0.52559(16) 0.0775(9) Uani 0.821(4) 1 d D U P A 1
F10A F -0.1689(9) 0.3329(12) 0.4090(8) 0.075(3) Uani 0.179(4) 1 d D U P A 2
F11A F -0.1304(12) 0.1341(10) 0.4427(10) 0.087(4) Uani 0.179(4) 1 d D U P A 2
F12A F -0.0715(11) 0.2883(14) 0.5397(7) 0.088(4) Uani 0.179(4) 1 d D 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
N1 N1 1.329(4) 2_655 ?
N1 C2 1.348(3) . ?
C2 C3 1.465(4) . ?
C2 C13 1.406(3) . ?
C3 C4 1.408(3) . ?
C3 C8 1.402(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.362(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.403(3) . ?
C6 C7 1.391(3) . ?
C6 C9 1.477(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.367(4) . ?
C8 H8 0.9500 . ?
C9 F10 1.318(3) . ?
C9 F11 1.327(3) . ?
C9 F12 1.339(3) . ?
C9 F10A 1.338(9) . ?
C9 F11A 1.326(9) . ?
C9 F12A 1.299(9) . ?
C13 C13 1.347(5) 2_655 ?
C13 H13 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
N1 N1 C2 120.53(15) 2_655 . ?
N1 C2 C3 116.3(2) . . ?
N1 C2 C13 120.8(3) . . ?
C13 C2 C3 122.9(2) . . ?
C4 C3 C2 121.1(2) . . ?
C8 C3 C2 121.5(2) . . ?
C8 C3 C4 117.5(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.9(2) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.1(2) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C9 121.3(2) . . ?
C7 C6 C5 118.5(3) . . ?
C7 C6 C9 120.2(2) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.5(2) . . ?
C8 C7 H7 119.8 . . ?
C3 C8 H8 119.2 . . ?
C7 C8 C3 121.6(2) . . ?
C7 C8 H8 119.2 . . ?
F10 C9 C6 113.0(2) . . ?
F10 C9 F11 106.7(3) . . ?
F10 C9 F12 106.3(3) . . ?
F11 C9 C6 112.2(2) . . ?
F11 C9 F12 105.5(2) . . ?
F12 C9 C6 112.5(2) . . ?
F10A C9 C6 115.0(5) . . ?
F11A C9 C6 115.0(5) . . ?
F11A C9 F10A 102.2(8) . . ?
F12A C9 C6 112.3(5) . . ?
F12A C9 F10A 103.8(8) . . ?
F12A C9 F11A 107.4(8) . . ?
C2 C13 H13 120.7 . . ?
C13 C13 C2 118.70(15) 2_655 . ?
C13 C13 H13 120.7 2_655 . ?

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
N1 N1 C2 C3 -179.4(2) 2_655 . . . ?
N1 N1 C2 C13 0.4(4) 2_655 . . . ?
N1 C2 C3 C4 21.9(3) . . . . ?
N1 C2 C3 C8 -157.9(2) . . . . ?
N1 C2 C13 C13 -0.1(4) . . . 2_655 ?
C2 C3 C4 C5 -179.7(2) . . . . ?
C2 C3 C8 C7 179.4(2) . . . . ?
C3 C2 C13 C13 179.7(2) . . . 2_655 ?
C3 C4 C5 C6 0.4(4) . . . . ?
C4 C3 C8 C7 -0.4(4) . . . . ?
C4 C5 C6 C7 -0.6(4) . . . . ?
C4 C5 C6 C9 178.1(2) . . . . ?
C5 C6 C7 C8 0.3(4) . . . . ?
C5 C6 C9 F10 149.6(3) . . . . ?
C5 C6 C9 F11 -89.6(3) . . . . ?
C5 C6 C9 F12 29.2(3) . . . . ?
C5 C6 C9 F10A -154.6(7) . . . . ?
C5 C6 C9 F11A -36.2(8) . . . . ?
C5 C6 C9 F12A 87.0(7) . . . . ?
C6 C7 C8 C3 0.2(4) . . . . ?
C7 C6 C9 F10 -31.7(4) . . . . ?
C7 C6 C9 F11 89.1(3) . . . . ?
C7 C6 C9 F12 -152.0(2) . . . . ?
C7 C6 C9 F10A 24.1(7) . . . . ?
C7 C6 C9 F11A 142.5(8) . . . . ?
C7 C6 C9 F12A -94.3(7) . . . . ?
C8 C3 C4 C5 0.1(3) . . . . ?
C9 C6 C7 C8 -178.5(2) . . . . ?
C13 C2 C3 C4 -157.9(2) . . . . ?
C13 C2 C3 C8 22.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.474
_oxdiff_exptl_absorpt_empirical_full_min 0.680
####################################################################### 
# 
# 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_k11301-myc-a(lys0509)_auto
_database_code_depnum_ccdc_archive 'CCDC 2401413'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2024-11-08 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_audit_creation_date             2024-02-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.471(C20 H12 O4 S3), 0.235(H2 O)'
_chemical_formula_sum            'C9.41 H6.12 O2.12 S1.41'
_chemical_formula_weight         198.35
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.4453(6)
_cell_length_b                   11.4878(5)
_cell_length_c                   20.1149(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.894(3)
_cell_angle_gamma                90
_cell_volume                     3798.0(3)
_cell_formula_units_Z            17
_cell_measurement_reflns_used    21036
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      26.8000
_cell_measurement_theta_min      2.0060
_shelx_estimated_absorpt_T_max   0.921
_shelx_estimated_absorpt_T_min   0.885
_exptl_absorpt_coefficient_mu    0.417
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.11451
_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    1.474
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.4948
_diffrn_reflns_av_unetI/netI     0.1251
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            56326
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.026
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00 100.00   0.50   11.32    --   10.60  82.00-180.00  234
  2  ω    -15.00 100.00   0.50   11.32    --   10.60  77.00 -30.00  230
  3  ω    -17.00 100.00   0.50   11.32    --   10.60  82.00-150.00  234
  4  ω    -17.00 100.00   0.50   11.32    --   10.60  82.00-120.00  234
  5  ω    -79.00  36.00   0.50   11.32    --   10.60 -77.00   0.00  230
  6  ω    -17.00 100.00   0.50   11.32    --   10.60  82.00 150.00  234
  7  ω    -37.00  78.00   0.50   11.32    --  -10.90  80.00-172.05  230
  8  ω   -100.00  20.00   0.50   11.32    --  -10.90 -57.00   0.00  240
  9  ω    -79.00   1.00   0.50   11.32    --   10.60 -82.00 150.00  160
 10  ω    -79.00  41.00   0.50   11.32    --   10.60 -57.00 -90.00  240
 11  ω    -36.00  79.00   0.50   11.32    --  -10.90  77.00 -90.00  230
 12  ω    -38.00  79.00   0.50   11.32    --  -10.90  82.00  90.00  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      -0.0030625000
_diffrn_orient_matrix_UB_12      0.0520429000
_diffrn_orient_matrix_UB_13      0.0187264000
_diffrn_orient_matrix_UB_21      0.0021332000
_diffrn_orient_matrix_UB_22      -0.0327723000
_diffrn_orient_matrix_UB_23      0.0298940000
_diffrn_orient_matrix_UB_31      0.0429848000
_diffrn_orient_matrix_UB_32      0.0053568000
_diffrn_orient_matrix_UB_33      0.0009877000
_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                4917
_reflns_number_total             6662
_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         2.844
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         6662
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.1004
_refine_ls_restrained_S_all      1.158
_refine_ls_shift/su_max          1.322
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2934
_refine_ls_wR_factor_ref         0.3212
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
S5 \\sim S2 \\sim S4 \\sim S3 \\sim S6 \\sim S1 \\sim O007 \\sim O7 \\sim O8
\\sim O3 \\sim O2 \\sim O6 \\sim O5 \\sim O4 \\sim O1: within 2A with sigma of
0.001 and sigma for terminal atoms of 3.8 within 2A
3.a Free rotating group:
 O007(H00a,H00b)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H00N), C29(H00P), C34(H00S), C14(H00T), C32(H00X), C27(H00Y), C23(H00Z),
 C3(H010), C30(H012), C22(H013), C31(H015), C12(H016), C38(H017), C9(H018),
 C21(H01A), C39(H01B), C11(H01C), C18(H01D), C2(H01E), C40(H01F), C1(H01G),
 C10(H01H), C19(H01I), C20(H01J)
;
_atom_sites_solution_hydrogens   mixed
_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
S8 S 0.71148(7) 0.35153(12) 0.69439(7) 0.0284(4) Uani 1 1 d . U . . .
S7 S 0.31977(7) 0.21731(12) 0.71220(7) 0.0291(4) Uani 1 1 d . U . . .
S003 S 0.51921(8) 0.05416(13) 0.57190(7) 0.0352(4) Uani 1 1 d . . . . .
S004 S 0.28353(9) 0.24771(14) 0.97830(7) 0.0401(5) Uani 1 1 d . . . . .
S005 S 0.73782(10) 0.71786(16) 0.54675(8) 0.0520(5) Uani 1 1 d . . . . .
S006 S 0.00624(9) 0.24578(17) 0.61879(9) 0.0546(5) Uani 1 1 d . . . . .
O007 O -0.0874(3) 0.5263(4) 0.50247(18) 0.0574(15) Uani 1 1 d G . . . .
H00A H -0.072100 0.571502 0.533900 0.086 Uiso 1 1 d G U . . .
H00B H -0.134514 0.546446 0.488004 0.086 Uiso 1 1 d G U . . .
O008 O 0.75886(19) 0.3016(3) 0.74790(18) 0.0334(9) Uani 1 1 d . U . . .
O009 O 0.8161(2) 0.6005(4) 0.66783(19) 0.0397(10) Uani 1 1 d . . . . .
O00A O 0.3926(2) 0.2106(3) 0.67509(19) 0.0366(10) Uani 1 1 d . U . . .
O00B O 0.2824(2) 0.1112(3) 0.73394(19) 0.0397(10) Uani 1 1 d . U . . .
O00C O 0.7373(2) 0.3321(3) 0.62864(19) 0.0401(10) Uani 1 1 d . U . . .
O00D O 0.5470(2) 0.3107(4) 0.5923(2) 0.0501(11) Uani 1 1 d . . . . .
O00E O 0.3669(3) 0.1562(4) 0.8592(2) 0.0537(12) Uani 1 1 d . . . . .
O00F O 0.1734(2) 0.1455(4) 0.6171(2) 0.0569(13) Uani 1 1 d . . . . .
C00G C 0.7023(3) 0.5012(5) 0.7089(3) 0.0270(12) Uani 1 1 d . . . . .
C00H C 0.3320(3) 0.2471(5) 0.8484(3) 0.0319(13) Uani 1 1 d . . . . .
C00I C 0.2835(3) 0.3050(5) 0.8992(3) 0.0327(13) Uani 1 1 d . . . . .
C00J C 0.5725(3) 0.1235(5) 0.6347(2) 0.0259(12) Uani 1 1 d . . . . .
C00K C 0.5912(3) 0.3727(5) 0.8166(3) 0.0290(12) Uani 1 1 d . . . . .
C00L C 0.6370(3) 0.4785(5) 0.8208(3) 0.0299(12) Uani 1 1 d . . . . .
C00M C 0.7439(3) 0.5774(4) 0.6584(3) 0.0274(12) Uani 1 1 d . . . . .
C00N C 0.3652(3) 0.4164(5) 0.7778(3) 0.0334(13) Uani 1 1 d . . . . .
H00N H 0.377326 0.454095 0.818958 0.040 Uiso 1 1 calc R U . . .
C00O C 0.3369(3) 0.3064(5) 0.7826(3) 0.0306(12) Uani 1 1 d . . . . .
C00P C 0.5586(3) 0.3268(5) 0.8757(3) 0.0385(14) Uani 1 1 d . . . . .
H00P H 0.527451 0.257188 0.873728 0.046 Uiso 1 1 calc R U . . .
C00Q C 0.1708(3) 0.2395(5) 0.6441(3) 0.0357(13) Uani 1 1 d . . . . .
C00R C 0.5735(3) 0.2486(5) 0.6379(3) 0.0299(12) Uani 1 1 d . . . . .
C00S C 0.6711(3) 0.5393(5) 0.7648(3) 0.0318(13) Uani 1 1 d . . . . .
H00S H 0.671160 0.621691 0.769108 0.038 Uiso 1 1 calc R U . . .
C00T C 0.2650(3) 0.4088(5) 0.6454(3) 0.0338(13) Uani 1 1 d . . . . .
H00T H 0.224655 0.442954 0.616733 0.041 Uiso 1 1 calc R U . . .
C00U C 0.6964(3) 0.6194(5) 0.6010(3) 0.0328(13) Uani 1 1 d . . . . .
C00V C 0.3349(3) 0.4826(5) 0.6591(3) 0.0334(13) Uani 1 1 d . . . . .
C00W C 0.2463(3) 0.2990(5) 0.6662(3) 0.0340(13) Uani 1 1 d . . . . .
C00X C 0.6462(3) 0.5315(5) 0.8830(3) 0.0373(13) Uani 1 1 d . . . . .
H00X H 0.674328 0.603604 0.886099 0.045 Uiso 1 1 calc R U . . .
C00Y C 0.5713(3) 0.3098(5) 0.7553(3) 0.0289(12) Uani 1 1 d . . . . .
H00Y H 0.521747 0.267267 0.755579 0.035 Uiso 1 1 calc R U . . .
C00Z C 0.6152(3) 0.0446(5) 0.6741(3) 0.0365(14) Uani 1 1 d . . . . .
H00Z H 0.647982 0.065560 0.711980 0.044 Uiso 1 1 calc R U . . .
C010 C 0.2325(3) 0.3985(5) 0.8910(3) 0.0378(14) Uani 1 1 d . . . . .
H010 H 0.223585 0.440095 0.850637 0.045 Uiso 1 1 calc R U . . .
C011 C 0.6108(3) 0.3023(5) 0.6994(3) 0.0292(12) Uani 1 1 d . . . . .
C012 C 0.5719(4) 0.3823(6) 0.9362(3) 0.0439(15) Uani 1 1 d . . . . .
H012 H 0.550367 0.350305 0.975436 0.053 Uiso 1 1 calc R U . . .
C013 C 0.6043(3) -0.0708(5) 0.6516(3) 0.0406(14) Uani 1 1 d . . . . .
H013 H 0.629906 -0.135984 0.672481 0.049 Uiso 1 1 calc R U . . .
C014 C 0.3797(3) 0.4858(5) 0.7187(3) 0.0328(13) Uani 1 1 d . . . . .
C015 C 0.6166(4) 0.4846(6) 0.9395(3) 0.0450(16) Uani 1 1 d . . . . .
H015 H 0.626502 0.521921 0.981103 0.054 Uiso 1 1 calc R U . . .
C016 C 0.3525(3) 0.5623(5) 0.6084(3) 0.0412(14) Uani 1 1 d . . . . .
H016 H 0.321460 0.559640 0.567740 0.049 Uiso 1 1 calc R U . . .
C017 C 0.6199(3) 0.5854(5) 0.5805(3) 0.0379(14) Uani 1 1 d . . . . .
H017 H 0.586839 0.533582 0.604669 0.045 Uiso 1 1 calc R U . . .
C018 C 0.4405(3) 0.5740(5) 0.7267(3) 0.0417(15) Uani 1 1 d . . . . .
H018 H 0.469536 0.580159 0.768128 0.050 Uiso 1 1 calc R U . . .
C019 C 0.0933(3) 0.3011(5) 0.6546(3) 0.0377(14) Uani 1 1 d . . . . .
C01A C 0.5541(3) -0.0793(5) 0.5977(3) 0.0445(15) Uani 1 1 d . . . . .
H01A H 0.539816 -0.150683 0.576472 0.053 Uiso 1 1 calc R U . . .
C01B C 0.5961(4) 0.6365(6) 0.5193(3) 0.0509(17) Uani 1 1 d . . . . .
H01B H 0.545679 0.620614 0.496749 0.061 Uiso 1 1 calc R U . . .
C01C C 0.4137(4) 0.6444(6) 0.6161(3) 0.0494(17) Uani 1 1 d . . . . .
H01C H 0.425820 0.696526 0.581105 0.059 Uiso 1 1 calc R U . . .
C01D C 0.0802(3) 0.3995(6) 0.6915(3) 0.0447(15) Uani 1 1 d . . . . .
H01D H 0.120969 0.441305 0.716081 0.054 Uiso 1 1 calc R U . . .
C01E C 0.1946(3) 0.4246(6) 0.9528(3) 0.0447(15) Uani 1 1 d . . . . .
H01E H 0.159313 0.489062 0.958603 0.054 Uiso 1 1 calc R U . . .
C01F C 0.6533(4) 0.7118(6) 0.4955(3) 0.0518(18) Uani 1 1 d . . . . .
H01F H 0.646517 0.755042 0.455501 0.062 Uiso 1 1 calc R U . . .
C01G C 0.2141(3) 0.3483(6) 1.0015(3) 0.0468(16) Uani 1 1 d . . . . .
H01G H 0.191485 0.350435 1.044299 0.056 Uiso 1 1 calc R U . . .
C01H C 0.4580(4) 0.6482(6) 0.6781(4) 0.0517(17) Uani 1 1 d . . . . .
H01H H 0.500270 0.703810 0.684893 0.062 Uiso 1 1 calc R U . . .
C01I C -0.0043(4) 0.4292(7) 0.6874(4) 0.061(2) Uani 1 1 d . . . . .
H01I H -0.025764 0.495659 0.708748 0.073 Uiso 1 1 calc R U . . .
C01J C -0.0498(4) 0.3571(8) 0.6517(4) 0.070(2) Uani 1 1 d . . . . .
H01J H -0.106885 0.365534 0.644772 0.084 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
S8 O008 1.428(4) . ?
S8 O00C 1.420(4) . ?
S8 C00G 1.751(5) . ?
S8 C011 1.755(5) . ?
S7 O00A 1.434(4) . ?
S7 O00B 1.440(4) . ?
S7 C00O 1.762(5) . ?
S7 C00W 1.768(5) . ?
S003 C00J 1.710(5) . ?
S003 C01A 1.712(7) . ?
S004 C00I 1.721(5) . ?
S004 C01G 1.701(6) . ?
S005 C00U 1.727(6) . ?
S005 C01F 1.704(7) . ?
S006 C019 1.704(6) . ?
S006 C01J 1.721(8) . ?
O007 H00A 0.8501 . ?
O007 H00B 0.8501 . ?
O009 C00M 1.225(6) . ?
O00D C00R 1.231(6) . ?
O00E C00H 1.207(6) . ?
O00F C00Q 1.210(7) . ?
C00G C00M 1.521(7) . ?
C00G C00S 1.326(7) . ?
C00H C00I 1.476(8) . ?
C00H C00O 1.493(8) . ?
C00I C010 1.368(8) . ?
C00J C00R 1.439(7) . ?
C00J C00Z 1.380(7) . ?
C00K C00L 1.432(7) . ?
C00K C00P 1.422(7) . ?
C00K C00Y 1.456(7) . ?
C00L C00S 1.454(7) . ?
C00L C00X 1.395(7) . ?
C00M C00U 1.456(7) . ?
C00N H00N 0.9500 . ?
C00N C00O 1.351(8) . ?
C00N C014 1.457(8) . ?
C00P H00P 0.9500 . ?
C00P C012 1.384(8) . ?
C00Q C00W 1.473(7) . ?
C00Q C019 1.478(8) . ?
C00R C011 1.495(7) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00T C00V 1.448(7) . ?
C00T C00W 1.367(8) . ?
C00U C017 1.368(7) . ?
C00V C014 1.386(8) . ?
C00V C016 1.408(8) . ?
C00X H00X 0.9500 . ?
C00X C015 1.362(8) . ?
C00Y H00Y 0.9500 . ?
C00Y C011 1.320(7) . ?
C00Z H00Z 0.9500 . ?
C00Z C013 1.410(8) . ?
C010 H010 0.9500 . ?
C010 C01E 1.441(8) . ?
C012 H012 0.9500 . ?
C012 C015 1.386(9) . ?
C013 H013 0.9500 . ?
C013 C01A 1.345(8) . ?
C014 C018 1.429(8) . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C016 C01C 1.385(8) . ?
C017 H017 0.9500 . ?
C017 C01B 1.408(8) . ?
C018 H018 0.9500 . ?
C018 C01H 1.336(9) . ?
C019 C01D 1.374(9) . ?
C01A H01A 0.9500 . ?
C01B H01B 0.9500 . ?
C01B C01F 1.375(10) . ?
C01C H01C 0.9500 . ?
C01C C01H 1.424(10) . ?
C01D H01D 0.9500 . ?
C01D C01I 1.430(8) . ?
C01E H01E 0.9500 . ?
C01E C01G 1.344(9) . ?
C01F H01F 0.9500 . ?
C01G H01G 0.9500 . ?
C01H H01H 0.9500 . ?
C01I H01I 0.9500 . ?
C01I C01J 1.313(11) . ?
C01J H01J 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
O008 S8 C00G 108.5(2) . . ?
O008 S8 C011 108.6(2) . . ?
O00C S8 O008 117.8(2) . . ?
O00C S8 C00G 109.9(3) . . ?
O00C S8 C011 108.3(2) . . ?
C00G S8 C011 102.7(2) . . ?
O00A S7 O00B 119.0(2) . . ?
O00A S7 C00O 109.6(2) . . ?
O00A S7 C00W 108.9(2) . . ?
O00B S7 C00O 107.8(3) . . ?
O00B S7 C00W 108.5(3) . . ?
C00O S7 C00W 101.6(3) . . ?
C00J S003 C01A 92.0(3) . . ?
C01G S004 C00I 90.8(3) . . ?
C01F S005 C00U 91.4(3) . . ?
C019 S006 C01J 90.8(4) . . ?
H00A O007 H00B 109.4 . . ?
C00M C00G S8 114.3(4) . . ?
C00S C00G S8 120.2(4) . . ?
C00S C00G C00M 124.8(5) . . ?
O00E C00H C00I 122.1(5) . . ?
O00E C00H C00O 120.9(5) . . ?
C00I C00H C00O 117.0(5) . . ?
C00H C00I S004 118.9(4) . . ?
C010 C00I S004 113.1(4) . . ?
C010 C00I C00H 127.9(5) . . ?
C00R C00J S003 120.2(4) . . ?
C00Z C00J S003 110.9(4) . . ?
C00Z C00J C00R 128.7(5) . . ?
C00L C00K C00Y 125.1(5) . . ?
C00P C00K C00L 118.5(5) . . ?
C00P C00K C00Y 116.4(5) . . ?
C00K C00L C00S 125.3(5) . . ?
C00X C00L C00K 117.7(5) . . ?
C00X C00L C00S 116.9(5) . . ?
O009 C00M C00G 118.5(4) . . ?
O009 C00M C00U 122.9(5) . . ?
C00U C00M C00G 118.6(4) . . ?
C00O C00N H00N 115.2 . . ?
C00O C00N C014 129.5(5) . . ?
C014 C00N H00N 115.2 . . ?
C00H C00O S7 115.8(4) . . ?
C00N C00O S7 122.1(4) . . ?
C00N C00O C00H 121.3(5) . . ?
C00K C00P H00P 119.6 . . ?
C012 C00P C00K 120.8(5) . . ?
C012 C00P H00P 119.6 . . ?
O00F C00Q C00W 120.4(5) . . ?
O00F C00Q C019 122.3(5) . . ?
C00W C00Q C019 117.2(5) . . ?
O00D C00R C00J 122.8(5) . . ?
O00D C00R C011 120.2(5) . . ?
C00J C00R C011 117.0(5) . . ?
C00G C00S C00L 132.0(5) . . ?
C00G C00S H00S 114.0 . . ?
C00L C00S H00S 114.0 . . ?
C00V C00T H00T 114.0 . . ?
C00W C00T H00T 114.0 . . ?
C00W C00T C00V 131.9(5) . . ?
C00M C00U S005 120.4(4) . . ?
C017 C00U S005 112.0(4) . . ?
C017 C00U C00M 127.5(5) . . ?
C014 C00V C00T 125.2(5) . . ?
C014 C00V C016 119.6(5) . . ?
C016 C00V C00T 115.1(5) . . ?
C00Q C00W S7 117.9(4) . . ?
C00T C00W S7 119.5(4) . . ?
C00T C00W C00Q 122.1(5) . . ?
C00L C00X H00X 118.5 . . ?
C015 C00X C00L 123.0(6) . . ?
C015 C00X H00X 118.5 . . ?
C00K C00Y H00Y 114.7 . . ?
C011 C00Y C00K 130.5(5) . . ?
C011 C00Y H00Y 114.7 . . ?
C00J C00Z H00Z 123.9 . . ?
C00J C00Z C013 112.1(5) . . ?
C013 C00Z H00Z 123.9 . . ?
C00I C010 H010 125.0 . . ?
C00I C010 C01E 109.9(5) . . ?
C01E C010 H010 125.0 . . ?
C00R C011 S8 116.6(4) . . ?
C00Y C011 S8 121.3(4) . . ?
C00Y C011 C00R 122.0(4) . . ?
C00P C012 H012 120.0 . . ?
C00P C012 C015 120.0(6) . . ?
C015 C012 H012 120.0 . . ?
C00Z C013 H013 123.4 . . ?
C01A C013 C00Z 113.3(6) . . ?
C01A C013 H013 123.4 . . ?
C00V C014 C00N 126.4(5) . . ?
C00V C014 C018 117.7(5) . . ?
C018 C014 C00N 115.5(5) . . ?
C00X C015 C012 119.9(6) . . ?
C00X C015 H015 120.0 . . ?
C012 C015 H015 120.0 . . ?
C00V C016 H016 119.1 . . ?
C01C C016 C00V 121.9(6) . . ?
C01C C016 H016 119.1 . . ?
C00U C017 H017 124.1 . . ?
C00U C017 C01B 111.7(6) . . ?
C01B C017 H017 124.1 . . ?
C014 C018 H018 118.7 . . ?
C01H C018 C014 122.6(6) . . ?
C01H C018 H018 118.7 . . ?
C00Q C019 S006 118.5(5) . . ?
C01D C019 S006 113.0(4) . . ?
C01D C019 C00Q 128.5(5) . . ?
S003 C01A H01A 124.2 . . ?
C013 C01A S003 111.7(5) . . ?
C013 C01A H01A 124.2 . . ?
C017 C01B H01B 123.4 . . ?
C01F C01B C017 113.2(6) . . ?
C01F C01B H01B 123.4 . . ?
C016 C01C H01C 121.0 . . ?
C016 C01C C01H 117.9(6) . . ?
C01H C01C H01C 121.0 . . ?
C019 C01D H01D 125.2 . . ?
C019 C01D C01I 109.5(6) . . ?
C01I C01D H01D 125.2 . . ?
C010 C01E H01E 123.4 . . ?
C01G C01E C010 113.1(6) . . ?
C01G C01E H01E 123.4 . . ?
S005 C01F H01F 124.2 . . ?
C01B C01F S005 111.7(5) . . ?
C01B C01F H01F 124.2 . . ?
S004 C01G H01G 123.5 . . ?
C01E C01G S004 113.0(5) . . ?
C01E C01G H01G 123.5 . . ?
C018 C01H C01C 120.3(6) . . ?
C018 C01H H01H 119.9 . . ?
C01C C01H H01H 119.9 . . ?
C01D C01I H01I 122.7 . . ?
C01J C01I C01D 114.6(7) . . ?
C01J C01I H01I 122.7 . . ?
S006 C01J H01J 123.9 . . ?
C01I C01J S006 112.1(5) . . ?
C01I C01J H01J 123.9 . . ?

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
S8 C00G C00M O009 -86.7(5) . . . . ?
S8 C00G C00M C00U 93.1(5) . . . . ?
S8 C00G C00S C00L -3.0(7) . . . . ?
S003 C00J C00R O00D -10.6(7) . . . . ?
S003 C00J C00R C011 171.2(3) . . . . ?
S003 C00J C00Z C013 0.8(6) . . . . ?
S004 C00I C010 C01E 1.6(6) . . . . ?
S005 C00U C017 C01B 2.1(6) . . . . ?
S006 C019 C01D C01I -1.8(7) . . . . ?
O008 S8 C00G C00M 114.4(4) . . . . ?
O008 S8 C00G C00S -56.7(4) . . . . ?
O008 S8 C011 C00R -127.3(4) . . . . ?
O008 S8 C011 C00Y 51.0(5) . . . . ?
O009 C00M C00U S005 -6.8(7) . . . . ?
O009 C00M C00U C017 169.4(5) . . . . ?
O00A S7 C00O C00H -115.2(4) . . . . ?
O00A S7 C00O C00N 54.8(5) . . . . ?
O00A S7 C00W C00Q 116.8(4) . . . . ?
O00A S7 C00W C00T -55.2(5) . . . . ?
O00B S7 C00O C00H 15.7(4) . . . . ?
O00B S7 C00O C00N -174.3(4) . . . . ?
O00B S7 C00W C00Q -14.2(5) . . . . ?
O00B S7 C00W C00T 173.8(4) . . . . ?
O00C S8 C00G C00M -15.6(4) . . . . ?
O00C S8 C00G C00S 173.3(4) . . . . ?
O00C S8 C011 C00R 1.8(5) . . . . ?
O00C S8 C011 C00Y 180.0(4) . . . . ?
O00D C00R C011 S8 -79.3(6) . . . . ?
O00D C00R C011 C00Y 102.5(6) . . . . ?
O00E C00H C00I S004 5.6(7) . . . . ?
O00E C00H C00I C010 -170.4(6) . . . . ?
O00E C00H C00O S7 47.7(6) . . . . ?
O00E C00H C00O C00N -122.4(6) . . . . ?
O00F C00Q C00W S7 -48.0(7) . . . . ?
O00F C00Q C00W C00T 123.8(6) . . . . ?
O00F C00Q C019 S006 -7.9(8) . . . . ?
O00F C00Q C019 C01D 170.6(6) . . . . ?
C00G S8 C011 C00R 118.0(4) . . . . ?
C00G S8 C011 C00Y -63.8(5) . . . . ?
C00G C00M C00U S005 173.5(4) . . . . ?
C00G C00M C00U C017 -10.4(8) . . . . ?
C00H C00I C010 C01E 177.8(5) . . . . ?
C00I S004 C01G C01E -2.7(5) . . . . ?
C00I C00H C00O S7 -132.7(4) . . . . ?
C00I C00H C00O C00N 57.2(6) . . . . ?
C00I C010 C01E C01G -3.6(7) . . . . ?
C00J S003 C01A C013 -0.2(5) . . . . ?
C00J C00R C011 S8 99.0(5) . . . . ?
C00J C00R C011 C00Y -79.2(7) . . . . ?
C00J C00Z C013 C01A -1.0(7) . . . . ?
C00K C00L C00S C00G -34.5(8) . . . . ?
C00K C00L C00X C015 2.8(8) . . . . ?
C00K C00P C012 C015 0.7(9) . . . . ?
C00K C00Y C011 S8 12.0(8) . . . . ?
C00K C00Y C011 C00R -169.9(5) . . . . ?
C00L C00K C00P C012 -0.8(8) . . . . ?
C00L C00K C00Y C011 29.7(9) . . . . ?
C00L C00X C015 C012 -3.0(9) . . . . ?
C00M C00G C00S C00L -173.1(5) . . . . ?
C00M C00U C017 C01B -174.3(5) . . . . ?
C00N C014 C018 C01H -176.8(5) . . . . ?
C00O S7 C00W C00Q -127.6(5) . . . . ?
C00O S7 C00W C00T 60.4(5) . . . . ?
C00O C00H C00I S004 -174.0(4) . . . . ?
C00O C00H C00I C010 10.1(8) . . . . ?
C00O C00N C014 C00V 34.0(9) . . . . ?
C00O C00N C014 C018 -153.4(5) . . . . ?
C00P C00K C00L C00S -177.2(5) . . . . ?
C00P C00K C00L C00X -0.9(7) . . . . ?
C00P C00K C00Y C011 -153.5(6) . . . . ?
C00P C012 C015 C00X 1.2(9) . . . . ?
C00Q C019 C01D C01I 179.6(6) . . . . ?
C00R C00J C00Z C013 -174.2(5) . . . . ?
C00S C00G C00M O009 84.0(6) . . . . ?
C00S C00G C00M C00U -96.3(6) . . . . ?
C00S C00L C00X C015 179.4(5) . . . . ?
C00T C00V C014 C00N 0.1(9) . . . . ?
C00T C00V C014 C018 -172.3(5) . . . . ?
C00T C00V C016 C01C 175.2(5) . . . . ?
C00U S005 C01F C01B -0.3(5) . . . . ?
C00U C017 C01B C01F -2.4(8) . . . . ?
C00V C00T C00W S7 -7.0(9) . . . . ?
C00V C00T C00W C00Q -178.6(6) . . . . ?
C00V C014 C018 C01H -3.6(8) . . . . ?
C00V C016 C01C C01H -1.4(9) . . . . ?
C00W S7 C00O C00H 129.7(4) . . . . ?
C00W S7 C00O C00N -60.4(5) . . . . ?
C00W C00Q C019 S006 170.3(4) . . . . ?
C00W C00Q C019 C01D -11.1(9) . . . . ?
C00W C00T C00V C014 -33.8(9) . . . . ?
C00W C00T C00V C016 151.4(6) . . . . ?
C00X C00L C00S C00G 149.2(5) . . . . ?
C00Y C00K C00L C00S -0.4(8) . . . . ?
C00Y C00K C00L C00X 176.0(5) . . . . ?
C00Y C00K C00P C012 -177.9(5) . . . . ?
C00Z C00J C00R O00D 164.0(5) . . . . ?
C00Z C00J C00R C011 -14.2(8) . . . . ?
C00Z C013 C01A S003 0.7(7) . . . . ?
C010 C01E C01G S004 4.1(7) . . . . ?
C011 S8 C00G C00M -130.7(4) . . . . ?
C011 S8 C00G C00S 58.2(4) . . . . ?
C014 C00N C00O S7 5.9(8) . . . . ?
C014 C00N C00O C00H 175.4(5) . . . . ?
C014 C00V C016 C01C 0.1(8) . . . . ?
C014 C018 C01H C01C 2.3(10) . . . . ?
C016 C00V C014 C00N 174.7(5) . . . . ?
C016 C00V C014 C018 2.3(7) . . . . ?
C016 C01C C01H C018 0.2(9) . . . . ?
C017 C01B C01F S005 1.6(7) . . . . ?
C019 S006 C01J C01I -0.5(6) . . . . ?
C019 C00Q C00W S7 133.7(5) . . . . ?
C019 C00Q C00W C00T -54.5(8) . . . . ?
C019 C01D C01I C01J 1.4(9) . . . . ?
C01A S003 C00J C00R 175.1(4) . . . . ?
C01A S003 C00J C00Z -0.4(4) . . . . ?
C01D C01I C01J S006 -0.4(9) . . . . ?
C01F S005 C00U C00M 175.7(5) . . . . ?
C01F S005 C00U C017 -1.0(5) . . . . ?
C01G S004 C00I C00H -176.0(4) . . . . ?
C01G S004 C00I C010 0.5(4) . . . . ?
C01J S006 C019 C00Q -179.9(5) . . . . ?
C01J S006 C019 C01D 1.3(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 6.151
_oxdiff_exptl_absorpt_empirical_full_min 0.339
