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

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

data_k10904-myc-a
_database_code_depnum_ccdc_archive 'CCDC 2042099'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2020-11-03 deposited with the CCDC.	2023-01-13 downloaded from the CCDC.
;
_audit_creation_date             2020-04-24
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H20 O3 S'
_chemical_formula_sum            'C23 H20 O3 S'
_chemical_formula_weight         376.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C23 H20 O3 S1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   15.9413(2)
_cell_length_b                   11.76610(10)
_cell_length_c                   19.6971(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3694.52(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    45226
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.9910
_cell_measurement_theta_min      2.1540
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.56a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            73544
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.058
_diffrn_reflns_theta_min         2.068
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      5.00  53.00   0.50   11.09    --   10.60  36.00-165.00   96
  2  ω    -70.00 -44.00   0.50   11.09    --   10.60 -36.00  37.00   52
  3  ω     14.00  39.00   0.50   11.09    --  -10.90  36.00-165.00   50
  4  ω    -61.00 -36.00   0.50   11.09    --  -10.90 -36.00  37.00   50
  5  ω     -5.00  35.00   0.50   11.09    --   10.60  82.00 -60.00   80
  6  ω    -33.00  -1.00   0.50   11.09    --   10.60 -57.00 -60.00   64
  7  ω      0.00  26.00   0.50   11.09    --   10.60  82.00-120.00   52
  8  ω     16.00  41.00   0.50   11.09    --   10.60 -57.00 -60.00   50
  9  ω    -14.00  11.00   0.50   11.09    --   10.60  82.00  30.00   50
 10  ω    -14.00 100.00   0.50   11.09    --   10.60  82.00 150.00  228
 11  ω    -14.00  97.00   0.50   11.09    --   10.60  82.00  90.00  222
 12  ω     45.00  91.00   0.50   11.09    --   10.60  82.00-120.00   92
 13  ω     62.00  88.00   0.50   11.09    --   10.60  82.00 -60.00   52
 14  ω    -17.00 100.00   0.50   11.09    --   10.60  57.00-120.00  234
 15  ω    -50.00 -13.00   0.50   11.09    --   10.60 -77.00-150.00   74
 16  ω     -4.00 100.00   0.50   11.09    --   10.60  57.00 -30.00  208
 17  ω     -7.00  40.00   0.50   11.09    --   10.60  82.00-150.00   94
 18  ω     16.00  83.00   0.50   11.09    --   10.60  82.00  30.00  134
 19  ω     27.00  53.00   0.50   11.09    --   10.60  77.00  60.00   52
 20  ω     54.00  97.00   0.50   11.09    --   10.60  77.00  60.00   86
 21  ω    -97.00  12.00   0.50   11.09    --  -10.90 -82.00-150.00  218
 22  ω    -21.00   4.00   0.50   11.09    --  -10.90 -82.00  30.00   50
 23  ω    -73.00 -48.00   0.50   11.09    --  -10.90 -82.00  30.00   50
 24  ω    -28.00   9.00   0.50   11.09    --  -10.90 -82.00 -30.00   74
 25  ω    -69.00 -43.00   0.50   11.09    --  -10.90 -82.00 -30.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0430561000
_diffrn_orient_matrix_UB_12      -0.0093250000
_diffrn_orient_matrix_UB_13      -0.0071809000
_diffrn_orient_matrix_UB_21      -0.0100440000
_diffrn_orient_matrix_UB_22      0.0532595000
_diffrn_orient_matrix_UB_23      0.0147718000
_diffrn_orient_matrix_UB_31      0.0050318000
_diffrn_orient_matrix_UB_32      0.0266428000
_diffrn_orient_matrix_UB_33      -0.0320478000
_diffrn_oxdiff_digest_frames     
;
012e5d2c132879a120621bf29690a1a452000256284
;
_diffrn_oxdiff_digest_hkl        
;
010f16ea9fa3be386c132b7bb05a6d7e58ea5d
;
_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                3623
_reflns_number_total             3978
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.0012(2)
_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   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3978
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0313
_refine_ls_restrained_S_all      1.060
_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)+(0.0380P)²+2.0008P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0823
_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 Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13),
 C14(H14), C18(H18), C19(H19), C21(H21), C22(H22)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C)
;
_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 0.41967(2) 0.79064(2) 0.52675(2) 0.01507(9) Uani 1 1 d . . . . .
O1 O 0.56916(6) 0.61120(8) 0.58081(5) 0.0213(2) Uani 1 1 d . . . . .
O2 O 0.43226(5) 0.87342(7) 0.57995(5) 0.0208(2) Uani 1 1 d . . . . .
O3 O 0.37371(6) 0.82410(8) 0.46716(5) 0.0220(2) Uani 1 1 d . . . . .
C1 C 0.57501(7) 0.70870(10) 0.56085(6) 0.0153(2) Uani 1 1 d . . . . .
C2 C 0.63430(7) 0.78891(10) 0.59538(6) 0.0157(2) Uani 1 1 d . . . . .
C3 C 0.70516(8) 0.74021(11) 0.62510(6) 0.0207(3) Uani 1 1 d . . . . .
H3 H 0.713700 0.662215 0.621827 0.025 Uiso 1 1 calc R . . . .
C4 C 0.76288(8) 0.80675(12) 0.65940(7) 0.0254(3) Uani 1 1 d . . . . .
H4 H 0.810627 0.773879 0.678123 0.030 Uiso 1 1 calc R . . . .
C5 C 0.74914(9) 0.92288(12) 0.66573(7) 0.0254(3) Uani 1 1 d . . . . .
H5 H 0.787388 0.967749 0.689234 0.030 Uiso 1 1 calc R . . . .
C6 C 0.67839(8) 0.97200(11) 0.63700(6) 0.0217(3) Uani 1 1 d . . . . .
H6 H 0.668873 1.049526 0.642036 0.026 Uiso 1 1 calc R . . . .
C7 C 0.62181(8) 0.90605(11) 0.60084(6) 0.0182(3) Uani 1 1 d . . . . .
H7 H 0.575595 0.939781 0.580235 0.022 Uiso 1 1 calc R . . . .
C8 C 0.52346(7) 0.74424(10) 0.49809(6) 0.0145(2) Uani 1 1 d . . . . .
C9 C 0.56087(8) 0.84304(10) 0.45490(6) 0.0168(2) Uani 1 1 d . . . . .
H9A H 0.532358 0.914068 0.464522 0.020 Uiso 1 1 calc R . . . .
H9B H 0.620275 0.852334 0.464007 0.020 Uiso 1 1 calc R . . . .
C10 C 0.54642(8) 0.80695(11) 0.38252(6) 0.0177(3) Uani 1 1 d . . . . .
C11 C 0.56086(8) 0.86922(11) 0.32381(7) 0.0223(3) Uani 1 1 d . . . . .
H11 H 0.579453 0.944033 0.326195 0.027 Uiso 1 1 calc R . . . .
C12 C 0.54695(9) 0.81735(12) 0.26131(7) 0.0260(3) Uani 1 1 d . . . . .
H12 H 0.557137 0.857538 0.221493 0.031 Uiso 1 1 calc R . . . .
C13 C 0.51794(9) 0.70589(12) 0.25782(7) 0.0251(3) Uani 1 1 d . . . . .
H13 H 0.508775 0.672367 0.215706 0.030 Uiso 1 1 calc R . . . .
C14 C 0.50259(8) 0.64440(11) 0.31663(7) 0.0207(3) Uani 1 1 d . . . . .
H14 H 0.482306 0.570390 0.314327 0.025 Uiso 1 1 calc R . . . .
C15 C 0.51807(7) 0.69540(10) 0.37906(6) 0.0171(2) Uani 1 1 d . . . . .
C16 C 0.51185(8) 0.64270(10) 0.44841(6) 0.0171(2) Uani 1 1 d . . . . .
H16A H 0.555449 0.586247 0.454993 0.020 Uiso 1 1 calc R . . . .
H16B H 0.457605 0.606953 0.454866 0.020 Uiso 1 1 calc R . . . .
C17 C 0.37011(7) 0.67092(10) 0.56260(6) 0.0154(2) Uani 1 1 d . . . . .
C18 C 0.31692(7) 0.60361(11) 0.52350(6) 0.0179(3) Uani 1 1 d . . . . .
H18 H 0.305994 0.622259 0.478475 0.021 Uiso 1 1 calc R . . . .
C19 C 0.28052(8) 0.50847(11) 0.55262(7) 0.0196(3) Uani 1 1 d . . . . .
H19 H 0.244962 0.463174 0.526764 0.024 Uiso 1 1 calc R . . . .
C20 C 0.29637(7) 0.47936(11) 0.62034(6) 0.0188(3) Uani 1 1 d . . . . .
C21 C 0.34713(8) 0.55107(11) 0.65897(6) 0.0186(3) Uani 1 1 d . . . . .
H21 H 0.356184 0.534588 0.704564 0.022 Uiso 1 1 calc R . . . .
C22 C 0.38420(8) 0.64613(10) 0.63076(6) 0.0174(2) Uani 1 1 d . . . . .
H22 H 0.418184 0.693012 0.657001 0.021 Uiso 1 1 calc R . . . .
C23 C 0.26136(9) 0.37192(12) 0.65044(7) 0.0260(3) Uani 1 1 d . . . . .
H23A H 0.203732 0.383671 0.662711 0.039 Uiso 1 1 calc GR . . . .
H23B H 0.293006 0.351801 0.690127 0.039 Uiso 1 1 calc GR . . . .
H23C H 0.265000 0.311682 0.617695 0.039 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.4447(9) . ?
S1 O3 1.4386(9) . ?
S1 C8 1.8314(12) . ?
S1 C17 1.7627(12) . ?
O1 C1 1.2162(15) . ?
C1 C2 1.4989(16) . ?
C1 C8 1.5422(16) . ?
C2 C3 1.3954(17) . ?
C2 C7 1.3967(17) . ?
C3 H3 0.9300 . ?
C3 C4 1.3842(19) . ?
C4 H4 0.9300 . ?
C4 C5 1.390(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.3878(19) . ?
C6 H6 0.9300 . ?
C6 C7 1.3868(17) . ?
C7 H7 0.9300 . ?
C8 C9 1.5591(16) . ?
C8 C16 1.5554(16) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.5052(17) . ?
C10 C11 1.3882(17) . ?
C10 C15 1.3898(17) . ?
C11 H11 0.9300 . ?
C11 C12 1.3919(19) . ?
C12 H12 0.9300 . ?
C12 C13 1.392(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.3875(19) . ?
C14 H14 0.9300 . ?
C14 C15 1.3905(17) . ?
C15 C16 1.5034(17) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.3927(17) . ?
C17 C22 1.3921(17) . ?
C18 H18 0.9300 . ?
C18 C19 1.3852(17) . ?
C19 H19 0.9300 . ?
C19 C20 1.4000(18) . ?
C20 C21 1.3949(18) . ?
C20 C23 1.5038(17) . ?
C21 H21 0.9300 . ?
C21 C22 1.3817(17) . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 C8 107.40(5) . . ?
O2 S1 C17 108.08(6) . . ?
O3 S1 O2 118.56(6) . . ?
O3 S1 C8 106.87(6) . . ?
O3 S1 C17 108.50(6) . . ?
C17 S1 C8 106.87(5) . . ?
O1 C1 C2 119.71(11) . . ?
O1 C1 C8 118.30(11) . . ?
C2 C1 C8 121.94(10) . . ?
C3 C2 C1 116.25(11) . . ?
C3 C2 C7 119.23(11) . . ?
C7 C2 C1 124.50(11) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.71(12) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.68(12) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.07(12) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.33(12) . . ?
C7 C6 H6 119.8 . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 119.93(12) . . ?
C6 C7 H7 120.0 . . ?
C1 C8 S1 108.37(8) . . ?
C1 C8 C9 115.84(9) . . ?
C1 C8 C16 111.06(10) . . ?
C9 C8 S1 106.95(8) . . ?
C16 C8 S1 108.38(8) . . ?
C16 C8 C9 105.96(9) . . ?
C8 C9 H9A 110.9 . . ?
C8 C9 H9B 110.9 . . ?
H9A C9 H9B 108.9 . . ?
C10 C9 C8 104.35(10) . . ?
C10 C9 H9A 110.9 . . ?
C10 C9 H9B 110.9 . . ?
C11 C10 C9 127.93(12) . . ?
C11 C10 C15 120.77(12) . . ?
C15 C10 C9 111.26(11) . . ?
C10 C11 H11 120.7 . . ?
C10 C11 C12 118.62(12) . . ?
C12 C11 H11 120.7 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.64(12) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.56(12) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.6 . . ?
C13 C14 C15 118.82(12) . . ?
C15 C14 H14 120.6 . . ?
C10 C15 C14 120.57(12) . . ?
C10 C15 C16 111.50(11) . . ?
C14 C15 C16 127.87(11) . . ?
C8 C16 H16A 110.9 . . ?
C8 C16 H16B 110.9 . . ?
C15 C16 C8 104.29(10) . . ?
C15 C16 H16A 110.9 . . ?
C15 C16 H16B 110.9 . . ?
H16A C16 H16B 108.9 . . ?
C18 C17 S1 120.39(9) . . ?
C22 C17 S1 118.78(9) . . ?
C22 C17 C18 120.83(11) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 119.05(11) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.11(11) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 C23 120.95(11) . . ?
C21 C20 C19 118.46(11) . . ?
C21 C20 C23 120.58(11) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.22(11) . . ?
C22 C21 H21 119.4 . . ?
C17 C22 H22 120.4 . . ?
C21 C22 C17 119.24(11) . . ?
C21 C22 H22 120.4 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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 C8 C9 C10 -100.28(9) . . . . ?
S1 C8 C16 C15 98.68(9) . . . . ?
S1 C17 C18 C19 178.41(9) . . . . ?
S1 C17 C22 C21 -178.59(9) . . . . ?
O1 C1 C2 C3 29.21(16) . . . . ?
O1 C1 C2 C7 -149.10(12) . . . . ?
O1 C1 C8 S1 87.45(12) . . . . ?
O1 C1 C8 C9 -152.42(11) . . . . ?
O1 C1 C8 C16 -31.50(15) . . . . ?
O2 S1 C8 C1 51.25(9) . . . . ?
O2 S1 C8 C9 -74.29(9) . . . . ?
O2 S1 C8 C16 171.87(8) . . . . ?
O2 S1 C17 C18 150.28(10) . . . . ?
O2 S1 C17 C22 -28.79(11) . . . . ?
O3 S1 C8 C1 179.46(8) . . . . ?
O3 S1 C8 C9 53.92(9) . . . . ?
O3 S1 C8 C16 -59.92(9) . . . . ?
O3 S1 C17 C18 20.52(12) . . . . ?
O3 S1 C17 C22 -158.55(9) . . . . ?
C1 C2 C3 C4 -178.70(12) . . . . ?
C1 C2 C7 C6 176.58(11) . . . . ?
C1 C8 C9 C10 138.81(10) . . . . ?
C1 C8 C16 C15 -142.38(10) . . . . ?
C2 C1 C8 S1 -95.37(11) . . . . ?
C2 C1 C8 C9 24.77(15) . . . . ?
C2 C1 C8 C16 145.69(11) . . . . ?
C2 C3 C4 C5 1.5(2) . . . . ?
C3 C2 C7 C6 -1.69(18) . . . . ?
C3 C4 C5 C6 -0.8(2) . . . . ?
C4 C5 C6 C7 -1.2(2) . . . . ?
C5 C6 C7 C2 2.41(19) . . . . ?
C7 C2 C3 C4 -0.29(19) . . . . ?
C8 S1 C17 C18 -94.40(10) . . . . ?
C8 S1 C17 C22 86.53(10) . . . . ?
C8 C1 C2 C3 -147.94(11) . . . . ?
C8 C1 C2 C7 33.75(17) . . . . ?
C8 C9 C10 C11 173.44(12) . . . . ?
C8 C9 C10 C15 -9.02(13) . . . . ?
C9 C8 C16 C15 -15.81(12) . . . . ?
C9 C10 C11 C12 176.87(12) . . . . ?
C9 C10 C15 C14 -178.56(11) . . . . ?
C9 C10 C15 C16 -1.18(14) . . . . ?
C10 C11 C12 C13 1.0(2) . . . . ?
C10 C15 C16 C8 10.88(13) . . . . ?
C11 C10 C15 C14 -0.82(19) . . . . ?
C11 C10 C15 C16 176.56(11) . . . . ?
C11 C12 C13 C14 -0.2(2) . . . . ?
C12 C13 C14 C15 -1.1(2) . . . . ?
C13 C14 C15 C10 1.59(18) . . . . ?
C13 C14 C15 C16 -175.32(12) . . . . ?
C14 C15 C16 C8 -171.98(12) . . . . ?
C15 C10 C11 C12 -0.46(19) . . . . ?
C16 C8 C9 C10 15.19(12) . . . . ?
C17 S1 C8 C1 -64.54(9) . . . . ?
C17 S1 C8 C9 169.92(8) . . . . ?
C17 S1 C8 C16 56.09(9) . . . . ?
C17 C18 C19 C20 0.02(18) . . . . ?
C18 C17 C22 C21 2.35(18) . . . . ?
C18 C19 C20 C21 2.61(18) . . . . ?
C18 C19 C20 C23 -175.92(12) . . . . ?
C19 C20 C21 C22 -2.81(18) . . . . ?
C20 C21 C22 C17 0.38(18) . . . . ?
C22 C17 C18 C19 -2.54(18) . . . . ?
C23 C20 C21 C22 175.72(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.144
_oxdiff_exptl_absorpt_empirical_full_min 0.825
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_k10905-myc-b
_database_code_depnum_ccdc_archive 'CCDC 2042100'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2020-11-03 deposited with the CCDC.	2023-01-13 downloaded from the CCDC.
;
_audit_creation_date             2020-05-07
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H40 O6 S2'
_chemical_formula_sum            'C46 H40 O6 S2'
_chemical_formula_weight         752.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C23 H19 S1 O3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.7982(3)
_cell_length_b                   13.2829(4)
_cell_length_c                   16.3495(4)
_cell_angle_alpha                113.228(2)
_cell_angle_beta                 99.000(2)
_cell_angle_gamma                97.420(2)
_cell_volume                     1888.14(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    36569
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.9390
_cell_measurement_theta_min      2.1400
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.56a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_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  0.0414
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            59934
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.079
_diffrn_reflns_theta_min         2.153
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00 100.00   0.50    8.13    --   10.60  19.00-150.00  358
  2  ω    -79.00  38.00   0.50    8.13    --   10.60 -82.00-180.00  234
  3  ω    -17.00 100.00   0.50    8.13    --   10.60  82.00-120.00  234
  4  ω    -15.00 100.00   0.50    8.13    --   10.60  77.00  60.00  230
  5  ω    -17.00 100.00   0.50    8.13    --   10.60  82.00  90.00  234
  6  ω    -79.00  41.00   0.50    8.13    --   10.60 -57.00-120.00  240
  7  ω    -17.00 100.00   0.50    8.13    --   10.60  82.00 150.00  234
  8  ω    -17.00 100.00   0.50    8.13    --   10.60  82.00 -90.00  234
  9  ω    -20.00 100.00   0.50    8.13    --   10.60  57.00   0.00  240
 10  ω    -20.00 100.00   0.50    8.13    --   10.60  57.00  90.00  240
 11  ω    -79.00 100.00   0.50    8.13    --   10.60  19.00-150.00  358
 12  ω    -41.00  79.00   0.50    8.13    --  -10.90  57.00  30.00  240
 13  ω   -100.00  17.00   0.50    8.13    --  -10.90 -82.00-120.00  234
 14  ω    -38.00   4.00   0.50    8.13    --  -10.90  82.00 -60.00   84
 15  ω    -38.00  79.00   0.50    8.13    --  -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      -0.0366381000
_diffrn_orient_matrix_UB_12      0.0433932000
_diffrn_orient_matrix_UB_13      0.0186445000
_diffrn_orient_matrix_UB_21      -0.0308753000
_diffrn_orient_matrix_UB_22      -0.0071716000
_diffrn_orient_matrix_UB_23      -0.0446971000
_diffrn_orient_matrix_UB_31      -0.0576608000
_diffrn_orient_matrix_UB_32      -0.0399820000
_diffrn_orient_matrix_UB_33      -0.0022579000
_diffrn_oxdiff_digest_frames     
;
01027885f1b5d1ce246cef4a29a81886970002575e2
;
_diffrn_oxdiff_digest_hkl        
;
015fee47cfdb8061ff183af62b6a47eccb7ba3
;
_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                6922
_reflns_number_total             7935
_reflns_odcompleteness_completeness 99.50
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.0016(6)
_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   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         7935
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0490P)²+0.9069P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1005
_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 Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C8(H8A,H8B), C24(H24A,H24B), C31(H31A,H31B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C18(H18), C19(H19), C21(H21), C22(H22), C26(H26), C27(H27), C28(H28),
  C29(H29), C34(H34), C35(H35), C37(H37), C38(H38), C42(H42), C43(H43),
 C44(H44), C45(H45), C46(H46)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C39(H39A,H39B,H39C)
;
_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 0.05651(4) 0.45614(3) 0.29153(2) 0.01748(10) Uani 1 1 d . . . . .
S2 S 0.54778(4) 1.06409(3) 0.36745(2) 0.01714(10) Uani 1 1 d . . . . .
O1 O 0.38128(11) 0.56379(8) 0.20990(6) 0.0189(2) Uani 1 1 d . . . . .
O2 O 0.63081(11) 0.77699(8) 0.20663(7) 0.0189(2) Uani 1 1 d . . . . .
O3 O 0.45525(11) 1.06920(9) 0.42899(7) 0.0233(2) Uani 1 1 d . . . . .
O4 O 0.52723(12) 1.12552(9) 0.31277(7) 0.0236(2) Uani 1 1 d . . . . .
O5 O -0.03423(11) 0.52872(9) 0.33261(8) 0.0247(2) Uani 1 1 d . . . . .
O6 O -0.00593(11) 0.35233(9) 0.21301(7) 0.0223(2) Uani 1 1 d . . . . .
C1 C 0.44532(16) 0.53434(12) 0.13172(10) 0.0193(3) Uani 1 1 d . . . . .
H1A H 0.426232 0.453449 0.098350 0.023 Uiso 1 1 calc R . . . .
H1B H 0.546946 0.561099 0.152604 0.023 Uiso 1 1 calc R . . . .
C2 C 0.38805(15) 0.58496(11) 0.06912(9) 0.0167(3) Uani 1 1 d . . . . .
C3 C 0.24815(16) 0.54406(12) 0.01971(10) 0.0217(3) Uani 1 1 d . . . . .
H3 H 0.191673 0.488350 0.027757 0.026 Uiso 1 1 calc R . . . .
C4 C 0.19164(17) 0.58465(14) -0.04104(11) 0.0268(3) Uani 1 1 d . . . . .
H4 H 0.097999 0.556382 -0.073368 0.032 Uiso 1 1 calc R . . . .
C5 C 0.27485(18) 0.66755(14) -0.05365(11) 0.0280(4) Uani 1 1 d . . . . .
H5 H 0.237977 0.694184 -0.095286 0.034 Uiso 1 1 calc R . . . .
C6 C 0.41311(17) 0.71040(13) -0.00389(10) 0.0232(3) Uani 1 1 d . . . . .
H6 H 0.468356 0.766995 -0.011594 0.028 Uiso 1 1 calc R . . . .
C7 C 0.47109(15) 0.67018(11) 0.05765(9) 0.0170(3) Uani 1 1 d . . . . .
C8 C 0.62245(16) 0.71873(12) 0.10940(10) 0.0194(3) Uani 1 1 d . . . . .
H8A H 0.674491 0.659081 0.098506 0.023 Uiso 1 1 calc R . . . .
H8B H 0.665370 0.770500 0.087658 0.023 Uiso 1 1 calc R . . . .
C9 C 0.62111(15) 0.88765(11) 0.24026(9) 0.0169(3) Uani 1 1 d . . . . .
C10 C 0.71466(16) 0.96028(12) 0.21318(10) 0.0212(3) Uani 1 1 d . . . . .
C11 C 0.65842(19) 1.01481(13) 0.16294(11) 0.0281(4) Uani 1 1 d . . . . .
H11 H 0.561008 1.006203 0.145990 0.034 Uiso 1 1 calc R . . . .
C12 C 0.7476(2) 1.08194(15) 0.13818(13) 0.0401(5) Uani 1 1 d . . . . .
H12 H 0.709910 1.118537 0.104740 0.048 Uiso 1 1 calc R . . . .
C13 C 0.8926(2) 1.09484(15) 0.16292(14) 0.0455(5) Uani 1 1 d . . . . .
H13 H 0.952085 1.140925 0.146938 0.055 Uiso 1 1 calc R . . . .
C14 C 0.9488(2) 1.03935(15) 0.21130(14) 0.0405(5) Uani 1 1 d . . . . .
H14 H 1.046217 1.047661 0.227488 0.049 Uiso 1 1 calc R . . . .
C15 C 0.86075(18) 0.97133(14) 0.23588(11) 0.0290(4) Uani 1 1 d . . . . .
H15 H 0.899038 0.932974 0.267542 0.035 Uiso 1 1 calc R . . . .
C16 C 0.53598(15) 0.91923(12) 0.29856(9) 0.0163(3) Uani 1 1 d . . . . .
C17 C 0.72345(15) 1.11031(11) 0.43247(9) 0.0171(3) Uani 1 1 d . . . . .
C18 C 0.82008(16) 1.18541(12) 0.41938(10) 0.0207(3) Uani 1 1 d . . . . .
H18 H 0.793173 1.212855 0.376405 0.025 Uiso 1 1 calc R . . . .
C19 C 0.95749(17) 1.21886(13) 0.47149(10) 0.0235(3) Uani 1 1 d . . . . .
H19 H 1.022481 1.270105 0.463814 0.028 Uiso 1 1 calc R . . . .
C20 C 1.00000(16) 1.17716(13) 0.53510(10) 0.0229(3) Uani 1 1 d . . . . .
C21 C 0.90069(17) 1.10079(13) 0.54585(10) 0.0222(3) Uani 1 1 d . . . . .
H21 H 0.927909 1.071798 0.587696 0.027 Uiso 1 1 calc R . . . .
C22 C 0.76279(16) 1.06734(12) 0.49564(10) 0.0198(3) Uani 1 1 d . . . . .
H22 H 0.697310 1.016968 0.503893 0.024 Uiso 1 1 calc R . . . .
C23 C 1.14902(18) 1.21532(15) 0.59181(13) 0.0336(4) Uani 1 1 d . . . . .
H23A H 1.169690 1.295258 0.625967 0.050 Uiso 1 1 calc GR . . . .
H23B H 1.213503 1.194663 0.552433 0.050 Uiso 1 1 calc GR . . . .
H23C H 1.158977 1.180405 0.633215 0.050 Uiso 1 1 calc GR . . . .
C24 C 0.43537(15) 0.83697(12) 0.31491(9) 0.0167(3) Uani 1 1 d . . . . .
H24A H 0.429159 0.869743 0.378401 0.020 Uiso 1 1 calc R . . . .
H24B H 0.473350 0.770123 0.304285 0.020 Uiso 1 1 calc R . . . .
C25 C 0.28707(15) 0.80348(11) 0.25420(9) 0.0160(3) Uani 1 1 d . . . . .
C26 C 0.25160(16) 0.85104(12) 0.19375(10) 0.0199(3) Uani 1 1 d . . . . .
H26 H 0.319322 0.904857 0.191036 0.024 Uiso 1 1 calc R . . . .
C27 C 0.11737(16) 0.81996(13) 0.13739(11) 0.0240(3) Uani 1 1 d . . . . .
H27 H 0.096444 0.851636 0.096587 0.029 Uiso 1 1 calc R . . . .
C28 C 0.01536(16) 0.74201(13) 0.14219(11) 0.0233(3) Uani 1 1 d . . . . .
H28 H -0.075232 0.721886 0.105498 0.028 Uiso 1 1 calc R . . . .
C29 C 0.04838(16) 0.69388(12) 0.20180(10) 0.0205(3) Uani 1 1 d . . . . .
H29 H -0.020937 0.641613 0.205076 0.025 Uiso 1 1 calc R . . . .
C30 C 0.18369(15) 0.72219(11) 0.25716(9) 0.0161(3) Uani 1 1 d . . . . .
C31 C 0.21278(16) 0.66279(12) 0.31846(9) 0.0181(3) Uani 1 1 d . . . . .
H31A H 0.152620 0.680346 0.361845 0.022 Uiso 1 1 calc R . . . .
H31B H 0.310204 0.690729 0.352828 0.022 Uiso 1 1 calc R . . . .
C32 C 0.18715(15) 0.53658(12) 0.26556(9) 0.0169(3) Uani 1 1 d . . . . .
C33 C 0.15504(15) 0.42628(12) 0.37594(10) 0.0186(3) Uani 1 1 d . . . . .
C34 C 0.18862(18) 0.50477(13) 0.46647(10) 0.0256(3) Uani 1 1 d . . . . .
H34 H 0.149114 0.567940 0.484019 0.031 Uiso 1 1 calc R . . . .
C35 C 0.28187(19) 0.48754(14) 0.53025(11) 0.0304(4) Uani 1 1 d . . . . .
H35 H 0.303816 0.539276 0.591142 0.037 Uiso 1 1 calc R . . . .
C36 C 0.34320(17) 0.39438(14) 0.50491(11) 0.0263(3) Uani 1 1 d . . . . .
C37 C 0.30397(17) 0.31472(14) 0.41466(11) 0.0244(3) Uani 1 1 d . . . . .
H37 H 0.341179 0.250405 0.397499 0.029 Uiso 1 1 calc R . . . .
C38 C 0.21002(16) 0.32996(12) 0.34988(10) 0.0209(3) Uani 1 1 d . . . . .
H38 H 0.184094 0.276244 0.289607 0.025 Uiso 1 1 calc R . . . .
C39 C 0.45218(19) 0.37977(17) 0.57318(13) 0.0376(4) Uani 1 1 d . . . . .
H39A H 0.540706 0.429022 0.584591 0.056 Uiso 1 1 calc GR . . . .
H39B H 0.463780 0.303580 0.549147 0.056 Uiso 1 1 calc GR . . . .
H39C H 0.421428 0.397427 0.629264 0.056 Uiso 1 1 calc GR . . . .
C40 C 0.27289(15) 0.48895(12) 0.21139(9) 0.0167(3) Uani 1 1 d . . . . .
C41 C 0.27858(16) 0.36830(12) 0.16598(9) 0.0177(3) Uani 1 1 d . . . . .
C42 C 0.39265(17) 0.33394(13) 0.20211(10) 0.0229(3) Uani 1 1 d . . . . .
H42 H 0.462491 0.386468 0.251379 0.027 Uiso 1 1 calc R . . . .
C43 C 0.40322(19) 0.22260(14) 0.16554(11) 0.0278(4) Uani 1 1 d . . . . .
H43 H 0.478141 0.200005 0.191210 0.033 Uiso 1 1 calc R . . . .
C44 C 0.3012(2) 0.14504(13) 0.09032(11) 0.0297(4) Uani 1 1 d . . . . .
H44 H 0.307428 0.070064 0.065596 0.036 Uiso 1 1 calc R . . . .
C45 C 0.19027(19) 0.17875(13) 0.05200(11) 0.0279(4) Uani 1 1 d . . . . .
H45 H 0.123720 0.126696 0.000492 0.034 Uiso 1 1 calc R . . . .
C46 C 0.17749(17) 0.28999(12) 0.08991(10) 0.0222(3) Uani 1 1 d . . . . .
H46 H 0.101671 0.312005 0.064533 0.027 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O5 1.4382(11) . ?
S1 O6 1.4366(11) . ?
S1 C32 1.7706(15) . ?
S1 C33 1.7629(14) . ?
S2 O3 1.4445(11) . ?
S2 O4 1.4377(10) . ?
S2 C16 1.7824(14) . ?
S2 C17 1.7633(15) . ?
O1 C1 1.4492(17) . ?
O1 C40 1.3680(17) . ?
O2 C8 1.4510(17) . ?
O2 C9 1.3736(16) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.5084(19) . ?
C2 C3 1.393(2) . ?
C2 C7 1.399(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.383(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.394(2) . ?
C7 C8 1.504(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.484(2) . ?
C9 C16 1.343(2) . ?
C10 C11 1.391(2) . ?
C10 C15 1.395(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.385(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.383(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.379(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.384(2) . ?
C15 H15 0.9300 . ?
C16 C24 1.5073(19) . ?
C17 C18 1.387(2) . ?
C17 C22 1.392(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.387(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.393(2) . ?
C20 C21 1.395(2) . ?
C20 C23 1.504(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.381(2) . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.5258(19) . ?
C25 C26 1.3922(19) . ?
C25 C30 1.403(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.389(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.378(2) . ?
C28 H28 0.9300 . ?
C28 C29 1.382(2) . ?
C29 H29 0.9300 . ?
C29 C30 1.395(2) . ?
C30 C31 1.5167(19) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.5171(19) . ?
C32 C40 1.348(2) . ?
C33 C34 1.389(2) . ?
C33 C38 1.389(2) . ?
C34 H34 0.9300 . ?
C34 C35 1.385(2) . ?
C35 H35 0.9300 . ?
C35 C36 1.389(2) . ?
C36 C37 1.389(2) . ?
C36 C39 1.508(2) . ?
C37 H37 0.9300 . ?
C37 C38 1.387(2) . ?
C38 H38 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.4900(19) . ?
C41 C42 1.394(2) . ?
C41 C46 1.392(2) . ?
C42 H42 0.9300 . ?
C42 C43 1.385(2) . ?
C43 H43 0.9300 . ?
C43 C44 1.387(2) . ?
C44 H44 0.9300 . ?
C44 C45 1.381(2) . ?
C45 H45 0.9300 . ?
C45 C46 1.390(2) . ?
C46 H46 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 S1 C32 107.01(7) . . ?
O5 S1 C33 108.60(7) . . ?
O6 S1 O5 118.65(7) . . ?
O6 S1 C32 110.06(7) . . ?
O6 S1 C33 108.39(7) . . ?
C33 S1 C32 102.99(7) . . ?
O3 S2 C16 106.50(7) . . ?
O3 S2 C17 107.95(7) . . ?
O4 S2 O3 117.51(6) . . ?
O4 S2 C16 111.65(6) . . ?
O4 S2 C17 108.70(7) . . ?
C17 S2 C16 103.60(6) . . ?
C40 O1 C1 120.09(11) . . ?
C9 O2 C8 117.65(11) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 C2 110.89(11) . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C3 C2 C1 118.87(13) . . ?
C3 C2 C7 118.78(13) . . ?
C7 C2 C1 122.34(13) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.31(14) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.84(15) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.51(14) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.10(14) . . ?
C7 C6 H6 119.4 . . ?
C2 C7 C8 121.52(12) . . ?
C6 C7 C2 119.43(14) . . ?
C6 C7 C8 119.05(13) . . ?
O2 C8 C7 110.61(11) . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
O2 C9 C10 115.80(12) . . ?
C16 C9 O2 116.59(13) . . ?
C16 C9 C10 127.43(13) . . ?
C11 C10 C9 120.87(14) . . ?
C11 C10 C15 119.44(15) . . ?
C15 C10 C9 119.66(14) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 119.91(17) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.35(18) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 119.96(17) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.28(19) . . ?
C15 C14 H14 119.9 . . ?
C10 C15 H15 120.0 . . ?
C14 C15 C10 120.02(17) . . ?
C14 C15 H15 120.0 . . ?
C9 C16 S2 120.23(11) . . ?
C9 C16 C24 123.01(13) . . ?
C24 C16 S2 116.59(10) . . ?
C18 C17 S2 120.77(11) . . ?
C18 C17 C22 121.17(14) . . ?
C22 C17 S2 118.04(11) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 C17 118.86(14) . . ?
C19 C18 H18 120.6 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.25(14) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 C21 118.45(14) . . ?
C19 C20 C23 120.55(15) . . ?
C21 C20 C23 120.99(14) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.38(14) . . ?
C22 C21 H21 119.3 . . ?
C17 C22 H22 120.6 . . ?
C21 C22 C17 118.87(14) . . ?
C21 C22 H22 120.6 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C16 C24 H24A 108.9 . . ?
C16 C24 H24B 108.9 . . ?
C16 C24 C25 113.53(11) . . ?
H24A C24 H24B 107.7 . . ?
C25 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
C26 C25 C24 121.16(13) . . ?
C26 C25 C30 118.45(13) . . ?
C30 C25 C24 120.38(12) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.52(14) . . ?
C27 C26 H26 119.2 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.72(14) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.66(14) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.4 . . ?
C28 C29 C30 121.25(14) . . ?
C30 C29 H29 119.4 . . ?
C25 C30 C31 122.61(13) . . ?
C29 C30 C25 119.36(13) . . ?
C29 C30 C31 118.03(13) . . ?
C30 C31 H31A 109.0 . . ?
C30 C31 H31B 109.0 . . ?
C30 C31 C32 112.81(11) . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
C31 C32 S1 116.38(10) . . ?
C40 C32 S1 121.98(11) . . ?
C40 C32 C31 121.03(13) . . ?
C34 C33 S1 119.44(11) . . ?
C34 C33 C38 120.76(14) . . ?
C38 C33 S1 119.47(11) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 C33 118.97(15) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 H35 119.4 . . ?
C34 C35 C36 121.20(15) . . ?
C36 C35 H35 119.4 . . ?
C35 C36 C37 118.84(14) . . ?
C35 C36 C39 121.10(15) . . ?
C37 C36 C39 120.05(16) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.80(15) . . ?
C38 C37 H37 119.6 . . ?
C33 C38 H38 120.3 . . ?
C37 C38 C33 119.30(14) . . ?
C37 C38 H38 120.3 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O1 C40 C41 116.33(12) . . ?
C32 C40 O1 114.17(12) . . ?
C32 C40 C41 128.72(13) . . ?
C42 C41 C40 117.34(13) . . ?
C46 C41 C40 123.44(13) . . ?
C46 C41 C42 119.23(13) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.82(15) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 120.3 . . ?
C42 C43 C44 119.45(15) . . ?
C44 C43 H43 120.3 . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.23(15) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.44(15) . . ?
C46 C45 H45 119.8 . . ?
C41 C46 H46 120.1 . . ?
C45 C46 C41 119.77(14) . . ?
C45 C46 H46 120.1 . . ?

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 C32 C40 O1 -170.38(9) . . . . ?
S1 C32 C40 C41 -1.0(2) . . . . ?
S1 C33 C34 C35 -171.26(13) . . . . ?
S1 C33 C38 C37 170.78(12) . . . . ?
S2 C16 C24 C25 91.62(13) . . . . ?
S2 C17 C18 C19 -179.48(11) . . . . ?
S2 C17 C22 C21 178.68(11) . . . . ?
O1 C1 C2 C3 -69.40(16) . . . . ?
O1 C1 C2 C7 111.75(15) . . . . ?
O1 C40 C41 C42 62.70(17) . . . . ?
O1 C40 C41 C46 -116.70(15) . . . . ?
O2 C9 C10 C11 118.60(15) . . . . ?
O2 C9 C10 C15 -59.38(18) . . . . ?
O2 C9 C16 S2 164.54(9) . . . . ?
O2 C9 C16 C24 -10.66(19) . . . . ?
O3 S2 C16 C9 -173.63(11) . . . . ?
O3 S2 C16 C24 1.86(12) . . . . ?
O3 S2 C17 C18 -134.64(12) . . . . ?
O3 S2 C17 C22 46.75(13) . . . . ?
O4 S2 C16 C9 56.88(13) . . . . ?
O4 S2 C16 C24 -127.62(10) . . . . ?
O4 S2 C17 C18 -6.16(14) . . . . ?
O4 S2 C17 C22 175.23(11) . . . . ?
O5 S1 C32 C31 21.44(12) . . . . ?
O5 S1 C32 C40 -167.45(11) . . . . ?
O5 S1 C33 C34 -29.75(14) . . . . ?
O5 S1 C33 C38 156.74(12) . . . . ?
O6 S1 C32 C31 151.65(10) . . . . ?
O6 S1 C32 C40 -37.24(13) . . . . ?
O6 S1 C33 C34 -159.92(12) . . . . ?
O6 S1 C33 C38 26.57(14) . . . . ?
C1 O1 C40 C32 -155.03(12) . . . . ?
C1 O1 C40 C41 34.18(17) . . . . ?
C1 C2 C3 C4 -177.72(13) . . . . ?
C1 C2 C7 C6 177.60(13) . . . . ?
C1 C2 C7 C8 -1.6(2) . . . . ?
C2 C3 C4 C5 0.1(2) . . . . ?
C2 C7 C8 O2 -65.38(16) . . . . ?
C3 C2 C7 C6 -1.2(2) . . . . ?
C3 C2 C7 C8 179.52(12) . . . . ?
C3 C4 C5 C6 -1.2(2) . . . . ?
C4 C5 C6 C7 1.2(2) . . . . ?
C5 C6 C7 C2 0.1(2) . . . . ?
C5 C6 C7 C8 179.36(14) . . . . ?
C6 C7 C8 O2 115.38(14) . . . . ?
C7 C2 C3 C4 1.2(2) . . . . ?
C8 O2 C9 C10 -49.69(16) . . . . ?
C8 O2 C9 C16 134.76(13) . . . . ?
C9 O2 C8 C7 -87.18(14) . . . . ?
C9 C10 C11 C12 -179.82(14) . . . . ?
C9 C10 C15 C14 -179.66(14) . . . . ?
C9 C16 C24 C25 -93.02(16) . . . . ?
C10 C9 C16 S2 -10.4(2) . . . . ?
C10 C9 C16 C24 174.38(13) . . . . ?
C10 C11 C12 C13 0.2(3) . . . . ?
C11 C10 C15 C14 2.3(2) . . . . ?
C11 C12 C13 C14 1.0(3) . . . . ?
C12 C13 C14 C15 -0.5(3) . . . . ?
C13 C14 C15 C10 -1.2(2) . . . . ?
C15 C10 C11 C12 -1.8(2) . . . . ?
C16 S2 C17 C18 112.69(12) . . . . ?
C16 S2 C17 C22 -65.92(12) . . . . ?
C16 C9 C10 C11 -66.4(2) . . . . ?
C16 C9 C10 C15 115.61(17) . . . . ?
C16 C24 C25 C26 -2.96(19) . . . . ?
C16 C24 C25 C30 175.99(12) . . . . ?
C17 S2 C16 C9 -59.91(13) . . . . ?
C17 S2 C16 C24 115.58(10) . . . . ?
C17 C18 C19 C20 1.0(2) . . . . ?
C18 C17 C22 C21 0.1(2) . . . . ?
C18 C19 C20 C21 -0.3(2) . . . . ?
C18 C19 C20 C23 -179.31(14) . . . . ?
C19 C20 C21 C22 -0.6(2) . . . . ?
C20 C21 C22 C17 0.7(2) . . . . ?
C22 C17 C18 C19 -0.9(2) . . . . ?
C23 C20 C21 C22 178.43(14) . . . . ?
C24 C25 C26 C27 179.15(13) . . . . ?
C24 C25 C30 C29 179.26(12) . . . . ?
C24 C25 C30 C31 -0.9(2) . . . . ?
C25 C26 C27 C28 1.3(2) . . . . ?
C25 C30 C31 C32 -121.04(14) . . . . ?
C26 C25 C30 C29 -1.8(2) . . . . ?
C26 C25 C30 C31 178.12(12) . . . . ?
C26 C27 C28 C29 -1.2(2) . . . . ?
C27 C28 C29 C30 -0.4(2) . . . . ?
C28 C29 C30 C25 1.9(2) . . . . ?
C28 C29 C30 C31 -178.00(13) . . . . ?
C29 C30 C31 C32 58.84(17) . . . . ?
C30 C25 C26 C27 0.2(2) . . . . ?
C30 C31 C32 S1 -119.32(11) . . . . ?
C30 C31 C32 C40 69.48(17) . . . . ?
C31 C32 C40 O1 0.33(18) . . . . ?
C31 C32 C40 C41 169.73(13) . . . . ?
C32 S1 C33 C34 83.48(14) . . . . ?
C32 S1 C33 C38 -90.03(13) . . . . ?
C32 C40 C41 C42 -106.52(18) . . . . ?
C32 C40 C41 C46 74.1(2) . . . . ?
C33 S1 C32 C31 -92.95(11) . . . . ?
C33 S1 C32 C40 78.17(13) . . . . ?
C33 C34 C35 C36 0.9(3) . . . . ?
C34 C33 C38 C37 -2.6(2) . . . . ?
C34 C35 C36 C37 -3.3(3) . . . . ?
C34 C35 C36 C39 175.80(16) . . . . ?
C35 C36 C37 C38 2.8(2) . . . . ?
C36 C37 C38 C33 0.1(2) . . . . ?
C38 C33 C34 C35 2.2(2) . . . . ?
C39 C36 C37 C38 -176.30(15) . . . . ?
C40 O1 C1 C2 99.81(14) . . . . ?
C40 C41 C42 C43 177.98(14) . . . . ?
C40 C41 C46 C45 -179.60(14) . . . . ?
C41 C42 C43 C44 2.0(2) . . . . ?
C42 C41 C46 C45 1.0(2) . . . . ?
C42 C43 C44 C45 0.3(2) . . . . ?
C43 C44 C45 C46 -1.9(3) . . . . ?
C44 C45 C46 C41 1.2(2) . . . . ?
C46 C41 C42 C43 -2.6(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 1.439
_oxdiff_exptl_absorpt_empirical_full_min 0.665
####################################################################### 
# 
# 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_k10910-myc-c
_database_code_depnum_ccdc_archive 'CCDC 2042106'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2020-11-03 deposited with the CCDC.	2023-01-13 downloaded from the CCDC.
;
_audit_creation_date             2020-10-19
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H24 O3 S'
_chemical_formula_sum            'C29 H24 O3 S'
_chemical_formula_weight         452.54
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.6718(3)
_cell_length_b                   10.5127(2)
_cell_length_c                   12.8470(3)
_cell_angle_alpha                113.403(2)
_cell_angle_beta                 103.061(2)
_cell_angle_gamma                99.138(2)
_cell_volume                     1121.72(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19957
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.7830
_cell_measurement_theta_min      2.1280
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.12672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.56a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            32987
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.132
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00  45.00   0.50    2.92    --   10.60 -44.00  22.00  248
  2  ω    -24.00 100.00   0.50    2.92    --   10.60  44.00 173.00  248
  3  ω   -100.00  23.00   0.50    2.92    --  -10.90 -44.00  22.00  246
  4  ω    -45.00  78.00   0.50    2.92    --  -10.90  44.00 173.00  246
  5  ω    -17.00 100.00   0.50    2.92    --   10.60  82.00 -60.00  234
  6  ω    -15.00 100.00   0.50    2.92    --   10.60  77.00-150.00  230
  7  ω    -15.00 100.00   0.50    2.92    --   10.60  77.00 -90.00  230
  8  ω    -17.00 100.00   0.50    2.92    --   10.60  82.00 120.00  234
  9  ω    -17.00 100.00   0.50    2.92    --   10.60  82.00-150.00  234
 10  ω    -27.00 100.00   0.50    2.92    --   10.60  38.00-120.00  254
 11  ω   -100.00  17.00   0.50    2.92    --  -10.90 -82.00  30.00  234
 12  ω   -100.00  17.00   0.50    2.92    --  -10.90 -82.00 120.00  234
 13  ω   -100.00  17.00   0.50    2.92    --  -10.90 -82.00 -30.00  234
 14  ω   -100.00   3.00   0.50    2.92    --  -10.90 -57.00   0.00  206
 15  ω     -9.00  16.00   0.50    2.92    --  -10.90 -82.00 -90.00   50
 16  ω    -98.00 -60.00   0.50    2.92    --  -10.90 -82.00 -90.00   76
 17  ω     33.00  78.00   0.50    2.92    --  -10.90  82.00 -90.00   90
 18  ω    -36.00  16.00   0.50    2.92    --  -10.90  82.00 -90.00  104
;
_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      -0.0718366000
_diffrn_orient_matrix_UB_12      -0.0022286000
_diffrn_orient_matrix_UB_13      0.0049151000
_diffrn_orient_matrix_UB_21      -0.0221227000
_diffrn_orient_matrix_UB_22      -0.0760941000
_diffrn_orient_matrix_UB_23      -0.0344162000
_diffrn_orient_matrix_UB_31      0.0221964000
_diffrn_orient_matrix_UB_32      -0.0079118000
_diffrn_orient_matrix_UB_33      0.0531109000
_diffrn_oxdiff_digest_frames     
;
01ddb39772ffe15e3c72ea0000a4af635c00025c068
;
_diffrn_oxdiff_digest_hkl        
;
017bb31da4400700a58a93f8dcd6eaeb5b025a
;
_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                3584
_reflns_number_total             3958
_reflns_odcompleteness_completeness 99.30
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         3958
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      1.056
_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)+(0.0492P)²+0.4169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.0970
_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 Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13), C14(H14),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C27(H27),
  C28(H28)
2.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C)
;
_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 0.76829(4) 0.50602(4) 0.70612(3) 0.02568(13) Uani 1 1 d . . . . .
O1 O 0.61847(12) 0.15328(11) 0.56742(9) 0.0257(3) Uani 1 1 d . . . . .
O2 O 0.70576(15) 0.61785(12) 0.69706(12) 0.0416(3) Uani 1 1 d . . . . .
O3 O 0.90014(13) 0.54482(12) 0.80422(10) 0.0362(3) Uani 1 1 d . . . . .
C1 C 0.65634(15) 0.22907(14) 0.67415(13) 0.0189(3) Uani 1 1 d . . . . .
C2 C 0.62513(16) 0.37935(14) 0.71892(13) 0.0192(3) Uani 1 1 d . . . . .
C3 C 0.62891(16) 0.44603(15) 0.85135(12) 0.0195(3) Uani 1 1 d . . . . .
H3A H 0.587383 0.368997 0.868302 0.023 Uiso 1 1 calc R . . . .
H3B H 0.731229 0.488885 0.902111 0.023 Uiso 1 1 calc R . . . .
C4 C 0.54658(16) 0.55947(15) 0.88480(13) 0.0193(3) Uani 1 1 d . . . . .
C5 C 0.62396(17) 0.70343(16) 0.95930(13) 0.0235(3) Uani 1 1 d . . . . .
H5 H 0.726605 0.730758 0.982157 0.028 Uiso 1 1 calc R . . . .
C6 C 0.55057(18) 0.80695(16) 1.00010(14) 0.0261(3) Uani 1 1 d . . . . .
H6 H 0.603669 0.903041 1.049243 0.031 Uiso 1 1 calc R . . . .
C7 C 0.39820(17) 0.76663(16) 0.96739(14) 0.0244(3) Uani 1 1 d . . . . .
H7 H 0.348733 0.835275 0.996334 0.029 Uiso 1 1 calc R . . . .
C8 C 0.31897(17) 0.62421(15) 0.89159(13) 0.0216(3) Uani 1 1 d . . . . .
H8 H 0.216352 0.598147 0.869293 0.026 Uiso 1 1 calc R . . . .
C9 C 0.39127(16) 0.51924(15) 0.84821(12) 0.0189(3) Uani 1 1 d . . . . .
C10 C 0.30741(15) 0.36652(15) 0.76492(13) 0.0193(3) Uani 1 1 d . . . . .
C11 C 0.18725(16) 0.29731(16) 0.78417(14) 0.0234(3) Uani 1 1 d . . . . .
H11 H 0.156117 0.348905 0.847855 0.028 Uiso 1 1 calc R . . . .
C12 C 0.11353(17) 0.15299(16) 0.71001(15) 0.0277(4) Uani 1 1 d . . . . .
H12 H 0.033220 0.108377 0.723638 0.033 Uiso 1 1 calc R . . . .
C13 C 0.15994(17) 0.07556(16) 0.61557(15) 0.0287(4) Uani 1 1 d . . . . .
H13 H 0.113013 -0.022189 0.567315 0.034 Uiso 1 1 calc R . . . .
C14 C 0.27610(17) 0.14332(16) 0.59279(14) 0.0243(3) Uani 1 1 d . . . . .
H14 H 0.305268 0.091033 0.528086 0.029 Uiso 1 1 calc R . . . .
C15 C 0.34978(16) 0.28877(15) 0.66554(13) 0.0202(3) Uani 1 1 d . . . . .
C16 C 0.47284(16) 0.36298(15) 0.63755(13) 0.0216(3) Uani 1 1 d . . . . .
H16A H 0.463040 0.457545 0.648685 0.026 Uiso 1 1 calc R . . . .
H16B H 0.465226 0.307254 0.554515 0.026 Uiso 1 1 calc R . . . .
C17 C 0.72190(15) 0.17161(15) 0.75731(13) 0.0194(3) Uani 1 1 d . . . . .
C18 C 0.65888(17) 0.02619(15) 0.72306(14) 0.0234(3) Uani 1 1 d . . . . .
H18 H 0.576865 -0.026811 0.654872 0.028 Uiso 1 1 calc R . . . .
C19 C 0.71758(19) -0.03939(17) 0.78984(15) 0.0294(4) Uani 1 1 d . . . . .
H19 H 0.674364 -0.135918 0.767202 0.035 Uiso 1 1 calc R . . . .
C20 C 0.84044(19) 0.03850(18) 0.89019(15) 0.0312(4) Uani 1 1 d . . . . .
H20 H 0.880686 -0.006146 0.934429 0.037 Uiso 1 1 calc R . . . .
C21 C 0.90410(17) 0.18280(18) 0.92535(15) 0.0298(4) Uani 1 1 d . . . . .
H21 H 0.986884 0.234714 0.993056 0.036 Uiso 1 1 calc R . . . .
C22 C 0.84454(16) 0.25008(16) 0.85971(14) 0.0241(3) Uani 1 1 d . . . . .
H22 H 0.886453 0.347361 0.884051 0.029 Uiso 1 1 calc R . . . .
C23 C 0.80652(16) 0.41369(15) 0.57257(14) 0.0214(3) Uani 1 1 d . . . . .
C24 C 0.70546(17) 0.37739(17) 0.46270(15) 0.0268(4) Uani 1 1 d . . . . .
H24 H 0.617115 0.402493 0.458645 0.032 Uiso 1 1 calc R . . . .
C25 C 0.73770(17) 0.30349(17) 0.35938(15) 0.0278(4) Uani 1 1 d . . . . .
H25 H 0.669292 0.276912 0.285415 0.033 Uiso 1 1 calc R . . . .
C26 C 0.87145(17) 0.26803(16) 0.36423(14) 0.0244(3) Uani 1 1 d . . . . .
C27 C 0.97172(17) 0.30873(16) 0.47541(15) 0.0251(3) Uani 1 1 d . . . . .
H27 H 1.062214 0.287946 0.479945 0.030 Uiso 1 1 calc R . . . .
C28 C 0.93992(16) 0.37960(15) 0.57970(14) 0.0240(3) Uani 1 1 d . . . . .
H28 H 1.007132 0.404075 0.653653 0.029 Uiso 1 1 calc R . . . .
C29 C 0.9055(2) 0.18617(18) 0.25150(15) 0.0328(4) Uani 1 1 d . . . . .
H29A H 1.004794 0.178976 0.271676 0.049 Uiso 1 1 calc GR . . . .
H29B H 0.895482 0.236123 0.203030 0.049 Uiso 1 1 calc GR . . . .
H29C H 0.837892 0.091144 0.207834 0.049 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.4367(12) . ?
S1 O3 1.4426(13) . ?
S1 C2 1.8463(14) . ?
S1 C23 1.7609(15) . ?
O1 C1 1.2089(17) . ?
C1 C2 1.5575(19) . ?
C1 C17 1.496(2) . ?
C2 C3 1.5503(19) . ?
C2 C16 1.540(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.5133(19) . ?
C4 C5 1.390(2) . ?
C4 C9 1.406(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.381(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.385(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.396(2) . ?
C9 C10 1.487(2) . ?
C10 C11 1.395(2) . ?
C10 C15 1.407(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.385(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.383(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.384(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.392(2) . ?
C15 C16 1.509(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.397(2) . ?
C17 C22 1.393(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.381(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.380(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.385(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.388(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.387(2) . ?
C23 C28 1.386(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.381(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.397(2) . ?
C26 C27 1.386(2) . ?
C26 C29 1.504(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.382(2) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 O3 118.89(8) . . ?
O2 S1 C2 106.85(7) . . ?
O2 S1 C23 108.33(7) . . ?
O3 S1 C2 106.47(7) . . ?
O3 S1 C23 107.43(7) . . ?
C23 S1 C2 108.50(7) . . ?
O1 C1 C2 118.09(13) . . ?
O1 C1 C17 119.01(12) . . ?
C17 C1 C2 122.78(12) . . ?
C1 C2 S1 108.56(9) . . ?
C3 C2 S1 107.12(9) . . ?
C3 C2 C1 114.03(11) . . ?
C16 C2 S1 109.16(10) . . ?
C16 C2 C1 108.17(11) . . ?
C16 C2 C3 109.72(11) . . ?
C2 C3 H3A 108.5 . . ?
C2 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
C4 C3 C2 115.15(12) . . ?
C4 C3 H3A 108.5 . . ?
C4 C3 H3B 108.5 . . ?
C5 C4 C3 120.18(13) . . ?
C5 C4 C9 119.25(13) . . ?
C9 C4 C3 120.40(12) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.06(14) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.68(14) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.14(14) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.80(14) . . ?
C9 C8 H8 119.6 . . ?
C4 C9 C10 119.65(12) . . ?
C8 C9 C4 119.02(13) . . ?
C8 C9 C10 121.33(13) . . ?
C11 C10 C9 121.03(13) . . ?
C11 C10 C15 118.88(13) . . ?
C15 C10 C9 120.09(13) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.09(14) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.68(14) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.11(14) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.79(14) . . ?
C15 C14 H14 119.6 . . ?
C10 C15 C16 120.22(12) . . ?
C14 C15 C10 119.36(13) . . ?
C14 C15 C16 120.41(13) . . ?
C2 C16 H16A 109.4 . . ?
C2 C16 H16B 109.4 . . ?
C15 C16 C2 111.07(12) . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C18 C17 C1 116.00(13) . . ?
C22 C17 C1 124.53(13) . . ?
C22 C17 C18 119.34(14) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.42(14) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 119.91(15) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.35(15) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.11(15) . . ?
C22 C21 H21 119.9 . . ?
C17 C22 H22 120.1 . . ?
C21 C22 C17 119.86(14) . . ?
C21 C22 H22 120.1 . . ?
C24 C23 S1 120.44(12) . . ?
C28 C23 S1 118.68(12) . . ?
C28 C23 C24 120.87(14) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.15(14) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 121.03(15) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 C29 120.88(15) . . ?
C27 C26 C25 118.49(14) . . ?
C27 C26 C29 120.63(14) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 C26 121.31(14) . . ?
C28 C27 H27 119.3 . . ?
C23 C28 H28 120.4 . . ?
C27 C28 C23 119.10(14) . . ?
C27 C28 H28 120.4 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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 C2 C3 C4 81.50(13) . . . . ?
S1 C2 C16 C15 -166.98(10) . . . . ?
S1 C23 C24 C25 -179.25(11) . . . . ?
S1 C23 C28 C27 -179.20(11) . . . . ?
O1 C1 C2 S1 -79.72(14) . . . . ?
O1 C1 C2 C3 160.96(13) . . . . ?
O1 C1 C2 C16 38.61(17) . . . . ?
O1 C1 C17 C18 -38.38(19) . . . . ?
O1 C1 C17 C22 137.37(15) . . . . ?
O2 S1 C2 C1 155.65(10) . . . . ?
O2 S1 C2 C3 -80.79(11) . . . . ?
O2 S1 C2 C16 37.94(12) . . . . ?
O2 S1 C23 C24 -42.98(14) . . . . ?
O2 S1 C23 C28 136.35(12) . . . . ?
O3 S1 C2 C1 -76.33(11) . . . . ?
O3 S1 C2 C3 47.23(11) . . . . ?
O3 S1 C2 C16 165.97(10) . . . . ?
O3 S1 C23 C24 -172.59(11) . . . . ?
O3 S1 C23 C28 6.74(14) . . . . ?
C1 C2 C3 C4 -158.36(12) . . . . ?
C1 C2 C16 C15 75.07(14) . . . . ?
C1 C17 C18 C19 175.87(13) . . . . ?
C1 C17 C22 C21 -174.60(13) . . . . ?
C2 S1 C23 C24 72.68(13) . . . . ?
C2 S1 C23 C28 -107.99(12) . . . . ?
C2 C1 C17 C18 137.58(13) . . . . ?
C2 C1 C17 C22 -46.7(2) . . . . ?
C2 C3 C4 C5 -110.09(15) . . . . ?
C2 C3 C4 C9 74.60(17) . . . . ?
C3 C2 C16 C15 -49.88(15) . . . . ?
C3 C4 C5 C6 -173.87(14) . . . . ?
C3 C4 C9 C8 172.84(13) . . . . ?
C3 C4 C9 C10 -6.9(2) . . . . ?
C4 C5 C6 C7 0.7(2) . . . . ?
C4 C9 C10 C11 136.05(14) . . . . ?
C4 C9 C10 C15 -43.19(19) . . . . ?
C5 C4 C9 C8 -2.5(2) . . . . ?
C5 C4 C9 C10 177.73(13) . . . . ?
C5 C6 C7 C8 -1.8(2) . . . . ?
C6 C7 C8 C9 0.7(2) . . . . ?
C7 C8 C9 C4 1.4(2) . . . . ?
C7 C8 C9 C10 -178.81(13) . . . . ?
C8 C9 C10 C11 -43.7(2) . . . . ?
C8 C9 C10 C15 137.06(14) . . . . ?
C9 C4 C5 C6 1.5(2) . . . . ?
C9 C10 C11 C12 -176.80(14) . . . . ?
C9 C10 C15 C14 175.92(13) . . . . ?
C9 C10 C15 C16 -4.7(2) . . . . ?
C10 C11 C12 C13 0.4(2) . . . . ?
C10 C15 C16 C2 79.14(16) . . . . ?
C11 C10 C15 C14 -3.3(2) . . . . ?
C11 C10 C15 C16 176.02(13) . . . . ?
C11 C12 C13 C14 -2.3(2) . . . . ?
C12 C13 C14 C15 1.4(2) . . . . ?
C13 C14 C15 C10 1.5(2) . . . . ?
C13 C14 C15 C16 -177.90(14) . . . . ?
C14 C15 C16 C2 -101.51(15) . . . . ?
C15 C10 C11 C12 2.5(2) . . . . ?
C16 C2 C3 C4 -36.87(16) . . . . ?
C17 C1 C2 S1 104.28(13) . . . . ?
C17 C1 C2 C3 -15.04(18) . . . . ?
C17 C1 C2 C16 -137.39(13) . . . . ?
C17 C18 C19 C20 -0.8(2) . . . . ?
C18 C17 C22 C21 1.0(2) . . . . ?
C18 C19 C20 C21 0.9(2) . . . . ?
C19 C20 C21 C22 0.0(2) . . . . ?
C20 C21 C22 C17 -1.0(2) . . . . ?
C22 C17 C18 C19 -0.1(2) . . . . ?
C23 S1 C2 C1 39.04(12) . . . . ?
C23 S1 C2 C3 162.60(9) . . . . ?
C23 S1 C2 C16 -78.67(11) . . . . ?
C23 C24 C25 C26 -1.5(2) . . . . ?
C24 C23 C28 C27 0.1(2) . . . . ?
C24 C25 C26 C27 0.0(2) . . . . ?
C24 C25 C26 C29 179.34(14) . . . . ?
C25 C26 C27 C28 1.6(2) . . . . ?
C26 C27 C28 C23 -1.7(2) . . . . ?
C28 C23 C24 C25 1.4(2) . . . . ?
C29 C26 C27 C28 -177.73(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 4.035
_oxdiff_exptl_absorpt_empirical_full_min 0.593
####################################################################### 
# 
# 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_k10907-myc-a
_database_code_depnum_ccdc_archive 'CCDC 2042101'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2020-11-03 deposited with the CCDC.	2023-01-13 downloaded from the CCDC.
;
_audit_creation_date             2020-07-07
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H34 F2 O6 S2, 2(C H Cl3)'
_chemical_formula_sum            'C46 H36 Cl6 F2 O6 S2'
_chemical_formula_weight         999.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C42 H33 O6 F2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.35170(10)
_cell_length_b                   14.6496(2)
_cell_length_c                   16.2001(3)
_cell_angle_alpha                85.3580(10)
_cell_angle_beta                 75.2910(10)
_cell_angle_gamma                69.7540(10)
_cell_volume                     2229.33(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    34084
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.0560
_cell_measurement_theta_min      2.1570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.56a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            55235
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.053
_diffrn_reflns_theta_min         1.963
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -41.00 -16.00   0.50   32.14    --   10.60 -44.00 150.00   50
  2  ω     14.00  39.00   0.50   32.14    --   10.60  44.00 -58.00   50
  3  ω    -63.00 -38.00   0.50   32.14    --  -10.90 -44.00 150.00   50
  4  ω      8.00  36.00   0.50   32.14    --  -10.90  44.00 -58.00   56
  5  ω    -17.00  36.00   0.50   32.14    --   10.60  82.00-150.00  106
  6  ω     16.00  50.00   0.50   32.14    --   10.60  77.00-180.00   68
  7  ω      9.00  41.00   0.50   32.14    --   10.60 -57.00-120.00   64
  8  ω    -17.00 100.00   0.50   32.14    --   10.60  82.00 -30.00  234
  9  ω     22.00  76.00   0.50   32.14    --   10.60  77.00   0.00  108
 10  ω     62.00  88.00   0.50   32.14    --   10.60  82.00  60.00   52
 11  ω     12.00  38.00   0.50   32.14    --   10.60  77.00  60.00   52
 12  ω     -7.00  55.00   0.50   32.14    --   10.60  82.00  90.00  124
 13  ω     34.00 100.00   0.50   32.14    --   10.60  82.00 150.00  132
 14  ω     -8.00  23.00   0.50   32.14    --   10.60  82.00 150.00   62
 15  ω     41.00  67.00   0.50   32.14    --   10.60  82.00-150.00   52
 16  ω     13.00  39.00   0.50   32.14    --   10.60  77.00 -60.00   52
 17  ω     47.00  93.00   0.50   32.14    --   10.60  77.00 -60.00   92
 18  ω    -63.00  -7.00   0.50   32.14    --   10.60 -57.00-120.00  112
 19  ω    -17.00   8.00   0.50   32.14    --   10.60  82.00  60.00   50
 20  ω    -60.00  40.00   0.50   32.14    --   10.60 -57.00-150.00  200
 21  ω     29.00  54.00   0.50   32.14    --   10.60  82.00  60.00   50
 22  ω    -14.00  12.00   0.50   32.14    --  -10.90 -82.00   0.00   52
 23  ω    -69.00 -44.00   0.50   32.14    --  -10.90 -82.00   0.00   50
 24  ω    -97.00 -72.00   0.50   32.14    --  -10.90 -82.00   0.00   50
 25  ω    -32.00  70.00   0.50   32.14    --  -10.90  82.00  30.00  204
 26  ω    -31.00  -5.00   0.50   32.14    --  -10.90 -57.00 120.00   52
 27  ω    -96.00 -65.00   0.50   32.14    --  -10.90 -57.00 120.00   62
 28  ω    -21.00   4.00   0.50   32.14    --  -10.90 -82.00 120.00   50
 29  ω    -26.00   2.00   0.50   32.14    --  -10.90 -82.00-120.00   56
 30  ω    -82.00 -57.00   0.50   32.14    --  -10.90 -82.00-120.00   50
 31  ω    -93.00  10.00   0.50   32.14    --  -10.90 -82.00 150.00  206
 32  ω   -100.00 -44.00   0.50   32.14    --  -10.90 -82.00 120.00  112
 33  ω    -33.00  -8.00   0.50   32.14    --  -10.90 -77.00  60.00   50
 34  ω     37.00  62.00   0.50   32.14    --  -10.90  44.00 -58.00   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      -0.0700793000
_diffrn_orient_matrix_UB_12      0.0198066000
_diffrn_orient_matrix_UB_13      -0.0057186000
_diffrn_orient_matrix_UB_21      -0.0241403000
_diffrn_orient_matrix_UB_22      0.0201868000
_diffrn_orient_matrix_UB_23      0.0417655000
_diffrn_orient_matrix_UB_31      0.0130611000
_diffrn_orient_matrix_UB_32      0.0431694000
_diffrn_orient_matrix_UB_33      -0.0164949000
_diffrn_oxdiff_digest_frames     
;
01cd7ac0a7015f3f96495c27a20c2cf580000252835
;
_diffrn_oxdiff_digest_hkl        
;
0108ad029b16df6010be6f4842114e92302ab6
;
_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                8524
_reflns_number_total             9369
_reflns_odcompleteness_completeness 99.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.834
_refine_diff_density_min         -1.293
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         9369
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0484
_refine_ls_restrained_S_all      1.053
_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)+(0.0662P)²+3.3466P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1374
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C45(H45), C46(H46)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C8(H8A,H8B), C23(H23A,H23B), C30(H30A,H30B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C18(H18), C19(H19), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27),
  C28(H28), C33(H33), C34(H34), C36(H36), C37(H37), C40(H40), C41(H41),
 C42(H42), C43(H43), C44(H44)
;
_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 0.46685(6) 0.10427(4) 0.27330(3) 0.01851(13) Uani 1 1 d . . . . .
S2 S -0.06555(5) 0.67088(4) 0.40064(3) 0.01666(12) Uani 1 1 d . . . . .
F1 F 0.6732(3) 0.09612(15) 0.57808(14) 0.0618(6) Uani 1 1 d . . . . .
F2 F 0.08793(19) 0.81248(12) 0.67535(10) 0.0381(4) Uani 1 1 d . . . . .
O1 O 0.46925(16) 0.36654(10) 0.20041(9) 0.0183(3) Uani 1 1 d . . . . .
O2 O 0.30895(15) 0.62237(11) 0.23889(9) 0.0170(3) Uani 1 1 d . . . . .
O3 O 0.33680(19) 0.08285(12) 0.29514(12) 0.0278(4) Uani 1 1 d . . . . .
O4 O 0.58398(19) 0.04691(11) 0.20819(11) 0.0284(4) Uani 1 1 d . . . . .
O5 O -0.11802(17) 0.59319(12) 0.43581(11) 0.0231(3) Uani 1 1 d . . . . .
O6 O -0.15761(16) 0.75315(12) 0.36497(11) 0.0238(3) Uani 1 1 d . . . . .
C1 C 0.5105(2) 0.42339(15) 0.12713(14) 0.0189(4) Uani 1 1 d . . . . .
H1A H 0.586735 0.380832 0.084500 0.023 Uiso 1 1 calc R . . . .
H1B H 0.544891 0.470683 0.144627 0.023 Uiso 1 1 calc R . . . .
C2 C 0.3857(2) 0.47513(15) 0.08927(13) 0.0171(4) Uani 1 1 d . . . . .
C3 C 0.3401(3) 0.42045(17) 0.04368(14) 0.0226(5) Uani 1 1 d . . . . .
H3 H 0.386988 0.353682 0.037542 0.027 Uiso 1 1 calc R . . . .
C4 C 0.2259(3) 0.46419(19) 0.00734(15) 0.0276(5) Uani 1 1 d . . . . .
H4 H 0.196720 0.426689 -0.022838 0.033 Uiso 1 1 calc R . . . .
C5 C 0.1554(3) 0.56316(19) 0.01583(15) 0.0268(5) Uani 1 1 d . . . . .
H5 H 0.078527 0.592513 -0.008317 0.032 Uiso 1 1 calc R . . . .
C6 C 0.2000(2) 0.61862(17) 0.06069(14) 0.0215(4) Uani 1 1 d . . . . .
H6 H 0.152768 0.685410 0.066076 0.026 Uiso 1 1 calc R . . . .
C7 C 0.3143(2) 0.57582(15) 0.09778(13) 0.0166(4) Uani 1 1 d . . . . .
C8 C 0.3548(2) 0.63910(15) 0.14831(13) 0.0189(4) Uani 1 1 d . . . . .
H8A H 0.456833 0.624088 0.132418 0.023 Uiso 1 1 calc R . . . .
H8B H 0.310490 0.707013 0.135676 0.023 Uiso 1 1 calc R . . . .
C9 C 0.5093(2) 0.26783(15) 0.19475(13) 0.0155(4) Uani 1 1 d . . . . .
C10 C 0.6450(2) 0.21611(15) 0.13367(13) 0.0160(4) Uani 1 1 d . . . . .
C11 C 0.7720(2) 0.21654(15) 0.14803(14) 0.0192(4) Uani 1 1 d . . . . .
H11 H 0.771209 0.248192 0.195732 0.023 Uiso 1 1 calc R . . . .
C12 C 0.8996(2) 0.16954(16) 0.09088(16) 0.0225(5) Uani 1 1 d . . . . .
H12 H 0.984612 0.168721 0.100892 0.027 Uiso 1 1 calc R . . . .
C13 C 0.9005(2) 0.12384(16) 0.01890(15) 0.0242(5) Uani 1 1 d . . . . .
H13 H 0.986126 0.092923 -0.019485 0.029 Uiso 1 1 calc R . . . .
C14 C 0.7747(3) 0.12407(16) 0.00399(14) 0.0237(5) Uani 1 1 d . . . . .
H14 H 0.775611 0.093700 -0.044510 0.028 Uiso 1 1 calc R . . . .
C15 C 0.6471(2) 0.16961(16) 0.06138(14) 0.0197(4) Uani 1 1 d . . . . .
H15 H 0.562609 0.169131 0.051614 0.024 Uiso 1 1 calc R . . . .
C16 C 0.4222(2) 0.22910(15) 0.25062(13) 0.0161(4) Uani 1 1 d . . . . .
C17 C 0.5276(2) 0.09660(15) 0.36676(14) 0.0186(4) Uani 1 1 d . . . . .
C18 C 0.4318(3) 0.12344(16) 0.44543(15) 0.0244(5) Uani 1 1 d . . . . .
H18 H 0.334948 0.141157 0.449648 0.029 Uiso 1 1 calc R . . . .
C19 C 0.4803(3) 0.12383(18) 0.51752(17) 0.0340(6) Uani 1 1 d . . . . .
H19 H 0.417320 0.142354 0.570439 0.041 Uiso 1 1 calc R . . . .
C20 C 0.6242(4) 0.0960(2) 0.50853(19) 0.0380(7) Uani 1 1 d . . . . .
C21 C 0.7209(3) 0.0676(2) 0.4322(2) 0.0405(7) Uani 1 1 d . . . . .
H21 H 0.817613 0.047838 0.429022 0.049 Uiso 1 1 calc R . . . .
C22 C 0.6727(3) 0.06865(19) 0.35985(18) 0.0299(5) Uani 1 1 d . . . . .
H22 H 0.736650 0.050852 0.307137 0.036 Uiso 1 1 calc R . . . .
C23 C 0.2874(2) 0.29352(15) 0.30929(13) 0.0170(4) Uani 1 1 d . . . . .
H23A H 0.247487 0.253085 0.350999 0.020 Uiso 1 1 calc R . . . .
H23B H 0.310968 0.337399 0.339937 0.020 Uiso 1 1 calc R . . . .
C24 C 0.1765(2) 0.35289(15) 0.26224(13) 0.0157(4) Uani 1 1 d . . . . .
C25 C 0.1323(2) 0.30464(16) 0.21005(14) 0.0202(4) Uani 1 1 d . . . . .
H25 H 0.177179 0.238020 0.200926 0.024 Uiso 1 1 calc R . . . .
C26 C 0.0232(3) 0.35393(18) 0.17165(14) 0.0236(5) Uani 1 1 d . . . . .
H26 H -0.004850 0.320601 0.136917 0.028 Uiso 1 1 calc R . . . .
C27 C -0.0445(2) 0.45328(17) 0.18495(14) 0.0224(5) Uani 1 1 d . . . . .
H27 H -0.119650 0.486676 0.160361 0.027 Uiso 1 1 calc R . . . .
C28 C 0.0007(2) 0.50229(16) 0.23523(14) 0.0192(4) Uani 1 1 d . . . . .
H28 H -0.043358 0.569156 0.242970 0.023 Uiso 1 1 calc R . . . .
C29 C 0.1109(2) 0.45369(15) 0.27450(13) 0.0153(4) Uani 1 1 d . . . . .
C30 C 0.1606(2) 0.50719(15) 0.33002(13) 0.0161(4) Uani 1 1 d . . . . .
H30A H 0.136080 0.486783 0.388677 0.019 Uiso 1 1 calc R . . . .
H30B H 0.263161 0.488129 0.312244 0.019 Uiso 1 1 calc R . . . .
C31 C 0.0982(2) 0.61683(15) 0.32668(13) 0.0157(4) Uani 1 1 d . . . . .
C32 C -0.0158(2) 0.71393(15) 0.48212(13) 0.0175(4) Uani 1 1 d . . . . .
C33 C -0.0483(2) 0.81362(16) 0.49137(15) 0.0217(4) Uani 1 1 d . . . . .
H33 H -0.092293 0.857057 0.453600 0.026 Uiso 1 1 calc R . . . .
C34 C -0.0140(3) 0.84723(17) 0.55782(16) 0.0262(5) Uani 1 1 d . . . . .
H34 H -0.037058 0.913524 0.566595 0.031 Uiso 1 1 calc R . . . .
C35 C 0.0549(3) 0.78013(19) 0.61013(15) 0.0262(5) Uani 1 1 d . . . . .
C36 C 0.0916(2) 0.68080(18) 0.60073(14) 0.0236(5) Uani 1 1 d . . . . .
H36 H 0.140212 0.637617 0.636827 0.028 Uiso 1 1 calc R . . . .
C37 C 0.0538(2) 0.64755(16) 0.53594(14) 0.0201(4) Uani 1 1 d . . . . .
H37 H 0.074917 0.581213 0.528570 0.024 Uiso 1 1 calc R . . . .
C38 C 0.1699(2) 0.67079(15) 0.27812(13) 0.0150(4) Uani 1 1 d . . . . .
C39 C 0.1237(2) 0.77786(15) 0.26596(13) 0.0160(4) Uani 1 1 d . . . . .
C40 C 0.0135(2) 0.82646(16) 0.22672(14) 0.0204(4) Uani 1 1 d . . . . .
H40 H -0.039006 0.792842 0.212039 0.025 Uiso 1 1 calc R . . . .
C41 C -0.0176(3) 0.92517(17) 0.20960(14) 0.0249(5) Uani 1 1 d . . . . .
H41 H -0.090518 0.957454 0.182933 0.030 Uiso 1 1 calc R . . . .
C42 C 0.0594(3) 0.97555(17) 0.23213(15) 0.0269(5) Uani 1 1 d . . . . .
H42 H 0.037705 1.041713 0.220824 0.032 Uiso 1 1 calc R . . . .
C43 C 0.1688(3) 0.92803(17) 0.27144(15) 0.0252(5) Uani 1 1 d . . . . .
H43 H 0.219753 0.962378 0.286896 0.030 Uiso 1 1 calc R . . . .
C44 C 0.2023(2) 0.82895(16) 0.28772(14) 0.0206(4) Uani 1 1 d . . . . .
H44 H 0.276847 0.796669 0.313068 0.025 Uiso 1 1 calc R . . . .
Cl1 Cl 0.80580(8) -0.22854(7) 0.09140(6) 0.0529(2) Uani 1 1 d . . . . .
Cl2 Cl 0.50051(8) -0.14734(7) 0.12354(5) 0.04606(19) Uani 1 1 d . . . . .
Cl3 Cl 0.67654(8) -0.09988(6) -0.03199(5) 0.04418(18) Uani 1 1 d . . . . .
C45 C 0.6601(3) -0.1263(2) 0.07769(18) 0.0336(6) Uani 1 1 d . . . . .
H45 H 0.660886 -0.070292 0.106573 0.040 Uiso 1 1 calc R . . . .
Cl4 Cl 0.58468(9) 0.47829(7) 0.32717(6) 0.0542(2) Uani 1 1 d . . . . .
Cl5 Cl 0.60625(9) 0.66789(7) 0.28138(7) 0.0583(2) Uani 1 1 d . . . . .
Cl6 Cl 0.43109(18) 0.64012(10) 0.44354(8) 0.0999(5) Uani 1 1 d . . . . .
C46 C 0.5885(4) 0.5865(3) 0.3650(2) 0.0543(8) Uani 1 1 d . . . . .
H46 H 0.669622 0.570785 0.390693 0.065 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O3 1.4382(17) . ?
S1 O4 1.4414(17) . ?
S1 C16 1.757(2) . ?
S1 C17 1.763(2) . ?
S2 O5 1.4425(16) . ?
S2 O6 1.4375(16) . ?
S2 C31 1.769(2) . ?
S2 C32 1.764(2) . ?
F1 C20 1.348(3) . ?
F2 C35 1.355(3) . ?
O1 C1 1.454(2) . ?
O1 C9 1.363(2) . ?
O2 C8 1.452(2) . ?
O2 C38 1.372(2) . ?
C1 C2 1.507(3) . ?
C2 C3 1.394(3) . ?
C2 C7 1.403(3) . ?
C3 C4 1.387(3) . ?
C4 C5 1.379(4) . ?
C5 C6 1.388(3) . ?
C6 C7 1.394(3) . ?
C7 C8 1.507(3) . ?
C9 C10 1.485(3) . ?
C9 C16 1.346(3) . ?
C10 C11 1.394(3) . ?
C10 C15 1.393(3) . ?
C11 C12 1.389(3) . ?
C12 C13 1.387(3) . ?
C13 C14 1.383(4) . ?
C14 C15 1.386(3) . ?
C16 C23 1.517(3) . ?
C17 C18 1.390(3) . ?
C17 C22 1.390(3) . ?
C18 C19 1.385(4) . ?
C19 C20 1.374(4) . ?
C20 C21 1.367(5) . ?
C21 C22 1.383(4) . ?
C23 C24 1.517(3) . ?
C24 C25 1.393(3) . ?
C24 C29 1.402(3) . ?
C25 C26 1.380(3) . ?
C26 C27 1.387(3) . ?
C27 C28 1.386(3) . ?
C28 C29 1.395(3) . ?
C29 C30 1.522(3) . ?
C30 C31 1.512(3) . ?
C31 C38 1.343(3) . ?
C32 C33 1.392(3) . ?
C32 C37 1.386(3) . ?
C33 C34 1.389(3) . ?
C34 C35 1.371(4) . ?
C35 C36 1.381(4) . ?
C36 C37 1.384(3) . ?
C38 C39 1.485(3) . ?
C39 C40 1.394(3) . ?
C39 C44 1.399(3) . ?
C40 C41 1.389(3) . ?
C41 C42 1.383(4) . ?
C42 C43 1.386(4) . ?
C43 C44 1.390(3) . ?
Cl1 C45 1.767(3) . ?
Cl2 C45 1.752(3) . ?
Cl3 C45 1.765(3) . ?
Cl4 C46 1.761(4) . ?
Cl5 C46 1.748(4) . ?
Cl6 C46 1.764(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 S1 O4 119.15(11) . . ?
O3 S1 C16 106.97(10) . . ?
O3 S1 C17 108.27(10) . . ?
O4 S1 C16 111.51(10) . . ?
O4 S1 C17 107.53(11) . . ?
C16 S1 C17 102.03(10) . . ?
O5 S2 C31 106.78(10) . . ?
O5 S2 C32 107.55(10) . . ?
O6 S2 O5 118.33(10) . . ?
O6 S2 C31 111.89(10) . . ?
O6 S2 C32 107.97(10) . . ?
C32 S2 C31 103.21(10) . . ?
C9 O1 C1 120.79(16) . . ?
C38 O2 C8 117.07(16) . . ?
O1 C1 C2 110.20(17) . . ?
C3 C2 C1 118.44(19) . . ?
C3 C2 C7 118.9(2) . . ?
C7 C2 C1 122.64(19) . . ?
C4 C3 C2 121.0(2) . . ?
C5 C4 C3 120.2(2) . . ?
C4 C5 C6 119.5(2) . . ?
C5 C6 C7 121.0(2) . . ?
C2 C7 C8 121.89(19) . . ?
C6 C7 C2 119.4(2) . . ?
C6 C7 C8 118.72(19) . . ?
O2 C8 C7 109.74(16) . . ?
O1 C9 C10 117.74(18) . . ?
C16 C9 O1 114.05(18) . . ?
C16 C9 C10 128.08(19) . . ?
C11 C10 C9 119.12(19) . . ?
C15 C10 C9 121.23(19) . . ?
C15 C10 C11 119.63(19) . . ?
C12 C11 C10 119.8(2) . . ?
C13 C12 C11 120.1(2) . . ?
C14 C13 C12 120.3(2) . . ?
C13 C14 C15 119.9(2) . . ?
C14 C15 C10 120.3(2) . . ?
C9 C16 S1 123.49(16) . . ?
C9 C16 C23 120.95(18) . . ?
C23 C16 S1 114.83(15) . . ?
C18 C17 S1 120.51(17) . . ?
C22 C17 S1 118.89(18) . . ?
C22 C17 C18 120.5(2) . . ?
C19 C18 C17 120.1(2) . . ?
C20 C19 C18 118.0(3) . . ?
F1 C20 C19 118.7(3) . . ?
F1 C20 C21 118.2(3) . . ?
C21 C20 C19 123.1(3) . . ?
C20 C21 C22 119.1(3) . . ?
C21 C22 C17 119.3(3) . . ?
C24 C23 C16 113.15(17) . . ?
C25 C24 C23 118.77(19) . . ?
C25 C24 C29 119.4(2) . . ?
C29 C24 C23 121.71(18) . . ?
C26 C25 C24 121.2(2) . . ?
C25 C26 C27 119.9(2) . . ?
C28 C27 C26 119.4(2) . . ?
C27 C28 C29 121.5(2) . . ?
C24 C29 C30 119.68(18) . . ?
C28 C29 C24 118.63(19) . . ?
C28 C29 C30 121.69(19) . . ?
C31 C30 C29 114.34(17) . . ?
C30 C31 S2 115.74(15) . . ?
C38 C31 S2 121.58(16) . . ?
C38 C31 C30 122.22(19) . . ?
C33 C32 S2 119.34(17) . . ?
C37 C32 S2 119.08(16) . . ?
C37 C32 C33 121.6(2) . . ?
C34 C33 C32 119.0(2) . . ?
C35 C34 C33 118.2(2) . . ?
F2 C35 C34 118.5(2) . . ?
F2 C35 C36 117.8(2) . . ?
C34 C35 C36 123.7(2) . . ?
C35 C36 C37 118.0(2) . . ?
C36 C37 C32 119.4(2) . . ?
O2 C38 C39 114.37(17) . . ?
C31 C38 O2 116.30(18) . . ?
C31 C38 C39 129.12(19) . . ?
C40 C39 C38 121.83(19) . . ?
C40 C39 C44 119.7(2) . . ?
C44 C39 C38 118.23(19) . . ?
C41 C40 C39 119.9(2) . . ?
C42 C41 C40 120.2(2) . . ?
C41 C42 C43 120.4(2) . . ?
C42 C43 C44 119.9(2) . . ?
C43 C44 C39 119.9(2) . . ?
Cl2 C45 Cl1 110.29(16) . . ?
Cl2 C45 Cl3 111.14(15) . . ?
Cl3 C45 Cl1 109.71(14) . . ?
Cl4 C46 Cl6 109.6(2) . . ?
Cl5 C46 Cl4 110.6(2) . . ?
Cl5 C46 Cl6 109.9(2) . . ?

_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 1.412
_oxdiff_exptl_absorpt_empirical_full_min 0.739
####################################################################### 
# 
# 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_k10906-myc-a
_database_code_depnum_ccdc_archive 'CCDC 2042103'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2020-11-03 deposited with the CCDC.	2023-01-13 downloaded from the CCDC.
;
_audit_creation_date             2020-06-02
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H38 O6 S2'
_chemical_formula_sum            'C40 H38 O6 S2'
_chemical_formula_weight         678.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C39 H34 O6 S2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.30720(10)
_cell_length_b                   14.2750(3)
_cell_length_c                   15.3721(4)
_cell_angle_alpha                62.701(2)
_cell_angle_beta                 86.646(2)
_cell_angle_gamma                73.3530(10)
_cell_volume                     1918.57(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21143
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.9040
_cell_measurement_theta_min      2.0700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.56a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            43823
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.005
_diffrn_reflns_theta_min         1.654
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.952
_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   16.92    --   10.60 -57.00  80.00  240
  2  ω    -20.00 100.00   0.50   16.92    --   10.60  57.00-137.00  240
  3  ω    -35.00  75.00   0.50   16.92    --  -10.90  57.00-137.00  220
  4  ω    -65.00 -40.00   0.50   16.92    --  -10.90 -57.00  80.00   50
  5  ω     14.00 100.00   0.50   16.92    --   10.60  77.00 -30.00  172
  6  ω    -16.00  51.00   0.50   16.92    --   10.60  82.00-120.00  134
  7  ω    -13.00  26.00   0.50   16.92    --   10.60  77.00  90.00   78
  8  ω     49.00 100.00   0.50   16.92    --   10.60  82.00 -90.00  102
  9  ω     74.00 100.00   0.50   16.92    --   10.60  77.00  90.00   52
 10  ω    -14.00  31.00   0.50   16.92    --   10.60  82.00 -60.00   90
 11  ω      0.00  26.00   0.50   16.92    --   10.60  82.00 -90.00   52
 12  ω    -17.00  30.00   0.50   16.92    --   10.60  82.00   0.00   94
 13  ω     33.00  59.00   0.50   16.92    --   10.60  82.00   0.00   52
 14  ω    -79.00  36.00   0.50   16.92    --   10.60 -77.00 120.00  230
 15  ω    -70.00  -1.00   0.50   16.92    --   10.60 -57.00-180.00  138
 16  ω     -8.00 100.00   0.50   16.92    --   10.60  82.00-180.00  216
 17  ω    -50.00 -24.00   0.50   16.92    --   10.60 -77.00-120.00   52
 18  ω    -49.00 -24.00   0.50   16.92    --   10.60 -78.00 -21.92   50
 19  ω      5.00  36.00   0.50   16.92    --   10.60 -78.00 -21.92   62
 20  ω     -7.00  46.00   0.50   16.92    --   10.60  82.00  90.00  106
 21  ω     -8.00  17.00   0.50   16.92    --  -10.90 -82.00  30.00   50
 22  ω    -99.00 -28.00   0.50   16.92    --  -10.90 -82.00  30.00  142
 23  ω    -72.00 -47.00   0.50   16.92    --  -10.90 -82.00 150.00   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      0.0390428000
_diffrn_orient_matrix_UB_12      -0.0549510000
_diffrn_orient_matrix_UB_13      0.0310131000
_diffrn_orient_matrix_UB_21      0.0604752000
_diffrn_orient_matrix_UB_22      0.0141549000
_diffrn_orient_matrix_UB_23      -0.0171891000
_diffrn_orient_matrix_UB_31      0.0039352000
_diffrn_orient_matrix_UB_32      0.0141256000
_diffrn_orient_matrix_UB_33      0.0381950000
_diffrn_oxdiff_digest_frames     
;
01125918f4068438183eeeb4fca17ca32c00025aba9
;
_diffrn_oxdiff_digest_hkl        
;
01d06997705bd232a012a5bc722da39187a42e
;
_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                6369
_reflns_number_total             7990
_reflns_odcompleteness_completeness 99.35
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         7990
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0566
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0814P)²+1.7797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1609
_refine_ls_wR_factor_ref         0.1681
_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:
 C8(H8), C25(H25)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C24(H24A,H24B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C11(H11), C12(H12), C14(H14), C15(H15),
 C18(H18), C19(H19), C21(H21), C22(H22), C28(H28), C29(H29), C31(H31), C32(H32),
  C35(H35), C36(H36), C38(H38), C39(H39)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C23(H23A,H23B,H23C), C33(H33A,H33B,H33C), C40(H40A,H40B,
 H40C)
;
_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 1.01676(6) 0.43922(5) 0.36036(5) 0.02821(16) Uani 1 1 d . . . . .
S2 S 0.57776(6) 0.22238(5) 0.34694(4) 0.02867(16) Uani 1 1 d . . . . .
O1 O 0.8435(2) 0.70498(15) 0.26114(14) 0.0413(5) Uani 1 1 d . . . . .
O2 O 1.07471(18) 0.49057(15) 0.40346(14) 0.0360(4) Uani 1 1 d . . . . .
O3 O 1.08293(18) 0.42010(15) 0.28247(13) 0.0363(4) Uani 1 1 d . . . . .
O4 O 0.68478(17) 0.42288(14) 0.21042(13) 0.0319(4) Uani 1 1 d . . . . .
O5 O 0.50679(19) 0.21849(15) 0.27117(13) 0.0357(4) Uani 1 1 d . . . . .
O6 O 0.72364(17) 0.18150(15) 0.35998(13) 0.0350(4) Uani 1 1 d . . . . .
C1 C 0.5242(2) 0.5060(2) 0.37609(17) 0.0278(5) Uani 1 1 d . . . . .
C2 C 0.3839(3) 0.5525(2) 0.3593(2) 0.0372(6) Uani 1 1 d . . . . .
H2 H 0.328946 0.508558 0.365581 0.045 Uiso 1 1 calc R . . . .
C3 C 0.3243(3) 0.6629(3) 0.3333(2) 0.0484(8) Uani 1 1 d . . . . .
H3 H 0.230399 0.692743 0.321582 0.058 Uiso 1 1 calc R . . . .
C4 C 0.4039(3) 0.7276(3) 0.3251(2) 0.0508(8) Uani 1 1 d . . . . .
H4 H 0.364369 0.802289 0.305712 0.061 Uiso 1 1 calc R . . . .
C5 C 0.5439(3) 0.6824(2) 0.3457(2) 0.0379(6) Uani 1 1 d . . . . .
H5 H 0.596943 0.726740 0.341946 0.046 Uiso 1 1 calc R . . . .
C6 C 0.6062(2) 0.5712(2) 0.37185(17) 0.0279(5) Uani 1 1 d . . . . .
C7 C 0.7581(2) 0.5249(2) 0.39955(17) 0.0276(5) Uani 1 1 d . . . . .
H7A H 0.777297 0.451185 0.454155 0.033 Uiso 1 1 calc R . . . .
H7B H 0.786660 0.570166 0.421631 0.033 Uiso 1 1 calc R . . . .
C8 C 0.8421(2) 0.51973(19) 0.31523(17) 0.0259(5) Uani 1 1 d . . . . .
H8 H 0.803187 0.485100 0.285318 0.031 Uiso 1 1 calc R . . . .
C9 C 0.8424(3) 0.6365(2) 0.23508(19) 0.0308(5) Uani 1 1 d . . . . .
C10 C 0.8362(3) 0.6626(2) 0.13029(18) 0.0313(5) Uani 1 1 d . . . . .
C11 C 0.8035(4) 0.7734(2) 0.0603(2) 0.0560(9) Uani 1 1 d . . . . .
H11 H 0.788369 0.827548 0.080602 0.067 Uiso 1 1 calc R . . . .
C12 C 0.7933(4) 0.8034(3) -0.0386(2) 0.0592(10) Uani 1 1 d . . . . .
H12 H 0.771046 0.877643 -0.084061 0.071 Uiso 1 1 calc R . . . .
C13 C 0.8156(3) 0.7249(2) -0.0717(2) 0.0365(6) Uani 1 1 d . . . . .
C14 C 0.8501(2) 0.6150(2) -0.00210(18) 0.0299(5) Uani 1 1 d . . . . .
H14 H 0.867506 0.561046 -0.022720 0.036 Uiso 1 1 calc R . . . .
C15 C 0.8594(2) 0.5837(2) 0.09725(18) 0.0285(5) Uani 1 1 d . . . . .
H15 H 0.881337 0.509375 0.142439 0.034 Uiso 1 1 calc R . . . .
C16 C 0.8030(3) 0.7576(3) -0.1796(2) 0.0448(7) Uani 1 1 d . . . . .
H16A H 0.840464 0.693604 -0.189204 0.067 Uiso 1 1 calc GR . . . .
H16B H 0.851572 0.810474 -0.214428 0.067 Uiso 1 1 calc GR . . . .
H16C H 0.708841 0.789634 -0.203840 0.067 Uiso 1 1 calc GR . . . .
C17 C 1.0027(2) 0.31216(19) 0.45446(18) 0.0278(5) Uani 1 1 d . . . . .
C18 C 1.0198(2) 0.2888(2) 0.55204(19) 0.0313(5) Uani 1 1 d . . . . .
H18 H 1.039935 0.338683 0.568189 0.038 Uiso 1 1 calc R . . . .
C19 C 1.0061(3) 0.1892(2) 0.6250(2) 0.0364(6) Uani 1 1 d . . . . .
H19 H 1.019146 0.172095 0.690543 0.044 Uiso 1 1 calc R . . . .
C20 C 0.9736(3) 0.1150(2) 0.6022(2) 0.0361(6) Uani 1 1 d . . . . .
C21 C 0.9556(2) 0.1412(2) 0.5033(2) 0.0342(6) Uani 1 1 d . . . . .
H21 H 0.933808 0.091856 0.487133 0.041 Uiso 1 1 calc R . . . .
C22 C 0.9696(2) 0.2395(2) 0.42906(19) 0.0305(5) Uani 1 1 d . . . . .
H22 H 0.957220 0.256599 0.363443 0.037 Uiso 1 1 calc R . . . .
C23 C 0.9607(3) 0.0066(2) 0.6814(2) 0.0518(8) Uani 1 1 d . . . . .
H23A H 0.951035 0.009397 0.742711 0.078 Uiso 1 1 calc GR . . . .
H23B H 1.040513 -0.051472 0.687336 0.078 Uiso 1 1 calc GR . . . .
H23C H 0.882197 -0.007164 0.664591 0.078 Uiso 1 1 calc GR . . . .
C24 C 0.5819(2) 0.3854(2) 0.39923(18) 0.0291(5) Uani 1 1 d . . . . .
H24A H 0.559513 0.338909 0.464051 0.035 Uiso 1 1 calc R . . . .
H24B H 0.680088 0.366618 0.399281 0.035 Uiso 1 1 calc R . . . .
C25 C 0.5230(2) 0.36486(19) 0.32256(17) 0.0270(5) Uani 1 1 d . . . . .
H25 H 0.423678 0.388165 0.321105 0.032 Uiso 1 1 calc R . . . .
C26 C 0.5639(2) 0.43360(19) 0.22008(18) 0.0267(5) Uani 1 1 d . . . . .
C27 C 0.4588(2) 0.51273(19) 0.13794(17) 0.0257(5) Uani 1 1 d . . . . .
C28 C 0.3213(2) 0.5201(2) 0.14286(18) 0.0298(5) Uani 1 1 d . . . . .
H28 H 0.291090 0.473536 0.200237 0.036 Uiso 1 1 calc R . . . .
C29 C 0.2294(3) 0.5960(2) 0.06320(19) 0.0340(6) Uani 1 1 d . . . . .
H29 H 0.137836 0.599917 0.067687 0.041 Uiso 1 1 calc R . . . .
C30 C 0.2712(3) 0.6669(2) -0.02395(19) 0.0346(6) Uani 1 1 d . . . . .
C31 C 0.4083(3) 0.6599(2) -0.02847(19) 0.0351(6) Uani 1 1 d . . . . .
H31 H 0.438216 0.706671 -0.085847 0.042 Uiso 1 1 calc R . . . .
C32 C 0.5011(3) 0.5843(2) 0.05105(18) 0.0316(5) Uani 1 1 d . . . . .
H32 H 0.592515 0.580919 0.046711 0.038 Uiso 1 1 calc R . . . .
C33 C 0.1705(3) 0.7482(3) -0.1112(2) 0.0517(8) Uani 1 1 d . . . . .
H33A H 0.089250 0.726127 -0.103990 0.078 Uiso 1 1 calc GR . . . .
H33B H 0.209281 0.750073 -0.170134 0.078 Uiso 1 1 calc GR . . . .
H33C H 0.148912 0.820150 -0.115204 0.078 Uiso 1 1 calc GR . . . .
C34 C 0.5129(2) 0.15450(19) 0.46013(18) 0.0276(5) Uani 1 1 d . . . . .
C35 C 0.5953(3) 0.1066(2) 0.54682(19) 0.0359(6) Uani 1 1 d . . . . .
H35 H 0.685327 0.107324 0.545259 0.043 Uiso 1 1 calc R . . . .
C36 C 0.5415(3) 0.0578(2) 0.6356(2) 0.0385(6) Uani 1 1 d . . . . .
H36 H 0.596412 0.025708 0.693777 0.046 Uiso 1 1 calc R . . . .
C37 C 0.4080(3) 0.0555(2) 0.6398(2) 0.0350(6) Uani 1 1 d . . . . .
C38 C 0.3290(3) 0.1017(2) 0.5510(2) 0.0383(6) Uani 1 1 d . . . . .
H38 H 0.239867 0.098693 0.552227 0.046 Uiso 1 1 calc R . . . .
C39 C 0.3800(3) 0.1513(2) 0.46205(19) 0.0328(6) Uani 1 1 d . . . . .
H39 H 0.325679 0.182364 0.403770 0.039 Uiso 1 1 calc R . . . .
C40 C 0.3485(3) 0.0078(3) 0.7363(2) 0.0508(8) Uani 1 1 d . . . . .
H40A H 0.297367 0.066199 0.750447 0.076 Uiso 1 1 calc GR . . . .
H40B H 0.420318 -0.041433 0.787303 0.076 Uiso 1 1 calc GR . . . .
H40C H 0.289589 -0.031991 0.732898 0.076 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.4406(18) . ?
S1 O3 1.4390(19) . ?
S1 C8 1.809(2) . ?
S1 C17 1.767(2) . ?
S2 O5 1.4413(18) . ?
S2 O6 1.4377(18) . ?
S2 C25 1.806(2) . ?
S2 C34 1.761(2) . ?
O1 C9 1.217(3) . ?
O4 C26 1.219(3) . ?
C1 C2 1.392(3) . ?
C1 C6 1.404(3) . ?
C1 C24 1.523(3) . ?
C2 C3 1.384(4) . ?
C3 C4 1.363(5) . ?
C4 C5 1.390(4) . ?
C5 C6 1.398(3) . ?
C6 C7 1.516(3) . ?
C7 C8 1.534(3) . ?
C8 C9 1.554(3) . ?
C9 C10 1.479(4) . ?
C10 C11 1.396(4) . ?
C10 C15 1.392(4) . ?
C11 C12 1.380(4) . ?
C12 C13 1.388(4) . ?
C13 C14 1.385(4) . ?
C13 C16 1.504(4) . ?
C14 C15 1.381(4) . ?
C17 C18 1.389(4) . ?
C17 C22 1.390(3) . ?
C18 C19 1.390(4) . ?
C19 C20 1.385(4) . ?
C20 C21 1.398(4) . ?
C20 C23 1.505(4) . ?
C21 C22 1.387(4) . ?
C24 C25 1.532(3) . ?
C25 C26 1.537(3) . ?
C26 C27 1.482(3) . ?
C27 C28 1.391(3) . ?
C27 C32 1.397(3) . ?
C28 C29 1.378(3) . ?
C29 C30 1.394(4) . ?
C30 C31 1.388(4) . ?
C30 C33 1.506(4) . ?
C31 C32 1.381(4) . ?
C34 C35 1.389(4) . ?
C34 C39 1.382(3) . ?
C35 C36 1.384(4) . ?
C36 C37 1.383(4) . ?
C37 C38 1.399(4) . ?
C37 C40 1.499(4) . ?
C38 C39 1.375(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 C8 109.08(11) . . ?
O2 S1 C17 108.76(12) . . ?
O3 S1 O2 118.54(11) . . ?
O3 S1 C8 107.70(11) . . ?
O3 S1 C17 108.24(11) . . ?
C17 S1 C8 103.49(11) . . ?
O5 S2 C25 105.67(11) . . ?
O5 S2 C34 108.98(11) . . ?
O6 S2 O5 119.07(11) . . ?
O6 S2 C25 110.10(11) . . ?
O6 S2 C34 108.57(11) . . ?
C34 S2 C25 103.30(11) . . ?
C2 C1 C6 119.1(2) . . ?
C2 C1 C24 118.0(2) . . ?
C6 C1 C24 122.9(2) . . ?
C3 C2 C1 121.4(3) . . ?
C4 C3 C2 119.7(3) . . ?
C3 C4 C5 120.2(3) . . ?
C4 C5 C6 121.0(3) . . ?
C1 C6 C7 122.9(2) . . ?
C5 C6 C1 118.5(2) . . ?
C5 C6 C7 118.5(2) . . ?
C6 C7 C8 113.73(19) . . ?
C7 C8 S1 110.65(16) . . ?
C7 C8 C9 111.61(19) . . ?
C9 C8 S1 107.72(16) . . ?
O1 C9 C8 118.2(2) . . ?
O1 C9 C10 122.1(2) . . ?
C10 C9 C8 119.7(2) . . ?
C11 C10 C9 117.8(2) . . ?
C15 C10 C9 124.1(2) . . ?
C15 C10 C11 118.1(2) . . ?
C12 C11 C10 120.6(3) . . ?
C11 C12 C13 121.4(3) . . ?
C12 C13 C16 121.4(3) . . ?
C14 C13 C12 117.8(3) . . ?
C14 C13 C16 120.8(3) . . ?
C15 C14 C13 121.6(2) . . ?
C14 C15 C10 120.5(2) . . ?
C18 C17 S1 119.37(19) . . ?
C18 C17 C22 121.4(2) . . ?
C22 C17 S1 119.2(2) . . ?
C17 C18 C19 118.5(2) . . ?
C20 C19 C18 121.5(3) . . ?
C19 C20 C21 118.8(2) . . ?
C19 C20 C23 121.3(3) . . ?
C21 C20 C23 119.9(3) . . ?
C22 C21 C20 121.0(2) . . ?
C21 C22 C17 118.8(2) . . ?
C1 C24 C25 110.14(19) . . ?
C24 C25 S2 113.79(17) . . ?
C24 C25 C26 110.25(19) . . ?
C26 C25 S2 107.60(16) . . ?
O4 C26 C25 117.5(2) . . ?
O4 C26 C27 121.9(2) . . ?
C27 C26 C25 120.5(2) . . ?
C28 C27 C26 123.8(2) . . ?
C28 C27 C32 118.6(2) . . ?
C32 C27 C26 117.6(2) . . ?
C29 C28 C27 120.4(2) . . ?
C28 C29 C30 121.3(2) . . ?
C29 C30 C33 120.9(2) . . ?
C31 C30 C29 118.2(2) . . ?
C31 C30 C33 120.9(2) . . ?
C32 C31 C30 120.9(2) . . ?
C31 C32 C27 120.6(2) . . ?
C35 C34 S2 119.53(19) . . ?
C39 C34 S2 119.82(19) . . ?
C39 C34 C35 120.6(2) . . ?
C36 C35 C34 119.1(2) . . ?
C37 C36 C35 121.5(3) . . ?
C36 C37 C38 117.9(2) . . ?
C36 C37 C40 121.2(3) . . ?
C38 C37 C40 120.9(3) . . ?
C39 C38 C37 121.5(3) . . ?
C38 C39 C34 119.3(2) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.325 0.000 0.000 337.5 112.0 ?

_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 1.319
_oxdiff_exptl_absorpt_empirical_full_min 0.678
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_k10908-myc-e
_database_code_depnum_ccdc_archive 'CCDC 2042105'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2020-11-03 deposited with the CCDC.	2023-01-13 downloaded from the CCDC.
;
_audit_creation_date             2020-09-03
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6139)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H36 O6'
_chemical_formula_sum            'C38 H36 O6'
_chemical_formula_weight         588.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C19 H17 O3 Br'
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'

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

_cell_length_a                   9.1316(2)
_cell_length_b                   12.7947(3)
_cell_length_c                   14.4860(4)
_cell_angle_alpha                106.306(2)
_cell_angle_beta                 107.568(2)
_cell_angle_gamma                98.437(2)
_cell_volume                     1498.27(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19528
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.0110
_cell_measurement_theta_min      2.3590
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.56a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_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            37071
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.050
_diffrn_reflns_theta_min         2.360
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00 100.00   0.50   24.59    --   10.60  57.00-180.00  240
  2  ω    -79.00  41.00   0.50   24.59    --   10.60 -57.00 120.00  240
  3  ω    -79.00  36.00   0.50   24.59    --   10.60 -77.00  60.00  230
  4  ω    -15.00 100.00   0.50   24.59    --   10.60  77.00-150.00  230
  5  ω    -79.00  38.00   0.50   24.59    --   10.60 -82.00 120.00  234
  6  ω    -17.00 100.00   0.50   24.59    --   10.60  82.00   0.00  234
  7  ω    -17.00 100.00   0.50   24.59    --   10.60  82.00 -60.00  234
  8  ω    -17.00 100.00   0.50   24.59    --   10.60  82.00  60.00  234
  9  ω    -17.00 100.00   0.50   24.59    --   10.60  82.00-120.00  234
 10  ω    -17.00 100.00   0.50   24.59    --   10.60  82.00-180.00  234
 11  ω    -79.00  38.00   0.50   24.59    --   10.60 -82.00 -60.00  234
 12  ω   -100.00  17.00   0.50   24.59    --  -10.90 -82.00 -90.00  234
 13  ω   -100.00 -14.00   0.50   24.59    --  -10.90 -82.00  30.00  172
 14  ω    -17.00  16.00   0.50   24.59    --  -10.90 -82.00   0.00   66
 15  ω    -63.00 -29.00   0.50   24.59    --  -10.90 -82.00   0.00   68
;
_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      0.0778576000
_diffrn_orient_matrix_UB_12      0.0236379000
_diffrn_orient_matrix_UB_13      0.0374395000
_diffrn_orient_matrix_UB_21      0.0289407000
_diffrn_orient_matrix_UB_22      0.0064675000
_diffrn_orient_matrix_UB_23      -0.0388590000
_diffrn_orient_matrix_UB_31      -0.0138820000
_diffrn_orient_matrix_UB_32      0.0544406000
_diffrn_orient_matrix_UB_33      0.0090415000
_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                4983
_reflns_number_total             6264
_reflns_odcompleteness_completeness 99.33
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         6264
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0513P)²+0.1818P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1081
_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 Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C12(H12A,H12B), C19(H19A,H19B), C22(H22A,H22B), C31(H31A,
 H31B), C38(H38A,H38B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C14(H14), C15(H15), C16(H16),
 C17(H17), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C33(H33), C34(H34),
  C35(H35), C36(H36)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.49965(10) 0.86312(7) 0.50344(6) 0.0195(2) Uani 1 1 d . . . . .
O2 O 0.19730(13) 0.48987(8) 0.37574(8) 0.0362(3) Uani 1 1 d . . . . .
O3 O 0.25131(12) 0.58941(8) 0.54078(7) 0.0299(2) Uani 1 1 d . . . . .
O4 O 0.39709(11) 0.87447(8) 0.22960(7) 0.0247(2) Uani 1 1 d . . . . .
O5 O 0.44238(11) 0.75585(7) 0.09998(6) 0.0224(2) Uani 1 1 d . . . . .
O6 O 0.78198(12) 0.68569(8) 0.19464(7) 0.0267(2) Uani 1 1 d . . . . .
C1 C 0.44726(15) 0.76551(10) 0.51936(10) 0.0184(3) Uani 1 1 d . . . . .
C2 C 0.51265(15) 0.76578(11) 0.62691(10) 0.0197(3) Uani 1 1 d . . . . .
C3 C 0.59852(16) 0.68946(11) 0.65062(10) 0.0237(3) Uani 1 1 d . . . . .
H3 H 0.614693 0.636262 0.598408 0.028 Uiso 1 1 calc R U . . .
C4 C 0.66009(17) 0.69212(12) 0.75138(11) 0.0285(3) Uani 1 1 d . . . . .
H4 H 0.716258 0.640245 0.766440 0.034 Uiso 1 1 calc R U . . .
C5 C 0.63811(17) 0.77190(12) 0.82969(11) 0.0291(3) Uani 1 1 d . . . . .
H5 H 0.679941 0.773978 0.897398 0.035 Uiso 1 1 calc R U . . .
C6 C 0.55354(18) 0.84868(12) 0.80685(11) 0.0287(3) Uani 1 1 d . . . . .
H6 H 0.538620 0.902316 0.859353 0.034 Uiso 1 1 calc R U . . .
C7 C 0.49126(17) 0.84574(11) 0.70616(10) 0.0240(3) Uani 1 1 d . . . . .
H7 H 0.434752 0.897535 0.691336 0.029 Uiso 1 1 calc R U . . .
C8 C 0.33436(15) 0.68254(11) 0.43797(10) 0.0196(3) Uani 1 1 d . . . . .
C9 C 0.25609(16) 0.57758(11) 0.44679(10) 0.0211(3) Uani 1 1 d . . . . .
C10 C 0.19930(19) 0.48714(12) 0.55954(11) 0.0300(3) Uani 1 1 d . . . . .
H10A H 0.272208 0.439732 0.554075 0.036 Uiso 1 1 calc R U . . .
H10B H 0.094316 0.445173 0.509846 0.036 Uiso 1 1 calc R U . . .
C11 C 0.19660(19) 0.52378(13) 0.66685(11) 0.0341(4) Uani 1 1 d . . . . .
H11A H 0.124323 0.570802 0.671073 0.051 Uiso 1 1 calc R U . . .
H11B H 0.301181 0.565210 0.715050 0.051 Uiso 1 1 calc R U . . .
H11C H 0.162576 0.458747 0.683043 0.051 Uiso 1 1 calc R U . . .
C12 C 0.26501(16) 0.69457(11) 0.33265(10) 0.0211(3) Uani 1 1 d . . . . .
H12A H 0.153338 0.691435 0.318582 0.025 Uiso 1 1 calc R U . . .
H12B H 0.316117 0.769004 0.337606 0.025 Uiso 1 1 calc R U . . .
C13 C 0.27831(16) 0.60933(11) 0.23984(10) 0.0204(3) Uani 1 1 d . . . . .
C14 C 0.14098(17) 0.53161(12) 0.16481(10) 0.0279(3) Uani 1 1 d . . . . .
H14 H 0.044118 0.531819 0.173411 0.033 Uiso 1 1 calc R U . . .
C15 C 0.14588(19) 0.45432(12) 0.07798(11) 0.0322(4) Uani 1 1 d . . . . .
H15 H 0.052657 0.403955 0.028509 0.039 Uiso 1 1 calc R U . . .
C16 C 0.28876(19) 0.45171(12) 0.06455(10) 0.0312(4) Uani 1 1 d . . . . .
H16 H 0.292490 0.399075 0.006652 0.037 Uiso 1 1 calc R U . . .
C17 C 0.42633(18) 0.52799(11) 0.13786(10) 0.0259(3) Uani 1 1 d . . . . .
H17 H 0.522808 0.525658 0.129228 0.031 Uiso 1 1 calc R U . . .
C18 C 0.42277(16) 0.60864(10) 0.22484(9) 0.0197(3) Uani 1 1 d . . . . .
C19 C 0.57360(15) 0.69535(10) 0.29984(9) 0.0188(3) Uani 1 1 d . . . . .
H19A H 0.658691 0.657625 0.311022 0.023 Uiso 1 1 calc R U . . .
H19B H 0.560001 0.724645 0.365328 0.023 Uiso 1 1 calc R U . . .
C20 C 0.62763(15) 0.79740(10) 0.26776(9) 0.0184(3) Uani 1 1 d . . . . .
C21 C 0.47765(16) 0.81645(10) 0.19950(10) 0.0198(3) Uani 1 1 d . . . . .
C22 C 0.29131(17) 0.75544(13) 0.02918(10) 0.0289(3) Uani 1 1 d . . . . .
H22A H 0.290286 0.830966 0.028623 0.035 Uiso 1 1 calc R U . . .
H22B H 0.205900 0.728887 0.050237 0.035 Uiso 1 1 calc R U . . .
C23 C 0.26950(19) 0.67855(14) -0.07632(11) 0.0367(4) Uani 1 1 d . . . . .
H23A H 0.169736 0.676589 -0.124849 0.055 Uiso 1 1 calc R U . . .
H23B H 0.270637 0.604092 -0.074925 0.055 Uiso 1 1 calc R U . . .
H23C H 0.354196 0.705833 -0.096585 0.055 Uiso 1 1 calc R U . . .
C24 C 0.74016(16) 0.77291(11) 0.20805(9) 0.0206(3) Uani 1 1 d . . . . .
C25 C 0.80933(16) 0.86180(11) 0.17269(10) 0.0225(3) Uani 1 1 d . . . . .
C26 C 1.01902(17) 0.81442(11) 0.60751(11) 0.0273(3) Uani 1 1 d . . . . .
H26 H 1.081810 0.790709 0.657285 0.033 Uiso 1 1 calc R U . . .
C27 C 0.81260(18) 1.02657(12) 0.12309(11) 0.0302(3) Uani 1 1 d . . . . .
H27 H 0.764130 1.082538 0.109773 0.036 Uiso 1 1 calc R U . . .
C28 C 0.95650(19) 1.02248(13) 0.11099(11) 0.0342(4) Uani 1 1 d . . . . .
H28 H 1.005239 1.076113 0.090315 0.041 Uiso 1 1 calc R U . . .
C29 C 1.02754(19) 0.93881(13) 0.12963(11) 0.0341(4) Uani 1 1 d . . . . .
H29 H 1.124781 0.936478 0.122171 0.041 Uiso 1 1 calc R U . . .
C30 C 0.95442(17) 0.85826(12) 0.15942(10) 0.0284(3) Uani 1 1 d . . . . .
H30 H 1.002084 0.801274 0.170716 0.034 Uiso 1 1 calc R U . . .
C31 C 0.71342(16) 0.90411(10) 0.36659(9) 0.0196(3) Uani 1 1 d . . . . .
H31A H 0.774503 0.959971 0.349953 0.024 Uiso 1 1 calc R U . . .
H31B H 0.634336 0.935970 0.388536 0.024 Uiso 1 1 calc R U . . .
C32 C 0.82287(15) 0.87866(10) 0.45446(10) 0.0183(3) Uani 1 1 d . . . . .
C33 C 0.95684(16) 0.84394(11) 0.44562(10) 0.0241(3) Uani 1 1 d . . . . .
H33 H 0.982098 0.842553 0.387790 0.029 Uiso 1 1 calc R U . . .
C34 C 1.05349(17) 0.81145(12) 0.52040(11) 0.0278(3) Uani 1 1 d . . . . .
H34 H 1.141630 0.787613 0.512125 0.033 Uiso 1 1 calc R U . . .
C35 C 0.74065(17) 0.94780(12) 0.15490(10) 0.0259(3) Uani 1 1 d . . . . .
H35 H 0.645267 0.952326 0.164511 0.031 Uiso 1 1 calc R U . . .
C36 C 0.88998(16) 0.85308(11) 0.61977(10) 0.0231(3) Uani 1 1 d . . . . .
H36 H 0.868819 0.857415 0.679449 0.028 Uiso 1 1 calc R U . . .
C37 C 0.79081(15) 0.88572(10) 0.54482(9) 0.0180(3) Uani 1 1 d . . . . .
C38 C 0.65927(15) 0.93428(11) 0.56698(10) 0.0202(3) Uani 1 1 d . . . . .
H38A H 0.674060 0.947999 0.638932 0.024 Uiso 1 1 calc R U . . .
H38B H 0.667867 1.006318 0.556687 0.024 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.3765(14) . ?
O1 C38 1.4597(16) . ?
O2 C9 1.2033(16) . ?
O3 C9 1.3420(15) . ?
O3 C10 1.4515(16) . ?
O4 C21 1.2060(15) . ?
O5 C21 1.3424(15) . ?
O5 C22 1.4476(16) . ?
O6 C24 1.2154(15) . ?
C1 C2 1.4896(17) . ?
C1 C8 1.3499(19) . ?
C2 C3 1.3917(18) . ?
C2 C7 1.3918(18) . ?
C3 H3 0.9300 . ?
C3 C4 1.3853(19) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.386(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.3837(19) . ?
C7 H7 0.9300 . ?
C8 C9 1.4834(17) . ?
C8 C12 1.5263(17) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.5013(19) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.5251(18) . ?
C13 C14 1.3954(19) . ?
C13 C18 1.4009(18) . ?
C14 H14 0.9300 . ?
C14 C15 1.382(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.380(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.382(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.3993(18) . ?
C18 C19 1.5099(18) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.5667(16) . ?
C20 C21 1.5259(18) . ?
C20 C24 1.5431(17) . ?
C20 C31 1.5617(17) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.503(2) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.5055(17) . ?
C25 C30 1.4004(19) . ?
C25 C35 1.3910(19) . ?
C26 H26 0.9300 . ?
C26 C34 1.382(2) . ?
C26 C36 1.3830(19) . ?
C27 H27 0.9300 . ?
C27 C28 1.384(2) . ?
C27 C35 1.3816(18) . ?
C28 H28 0.9300 . ?
C28 C29 1.378(2) . ?
C29 H29 0.9300 . ?
C29 C30 1.384(2) . ?
C30 H30 0.9300 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.5118(17) . ?
C32 C33 1.3901(19) . ?
C32 C37 1.4072(17) . ?
C33 H33 0.9300 . ?
C33 C34 1.3816(19) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C36 C37 1.3947(17) . ?
C37 C38 1.5071(18) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C38 119.71(9) . . ?
C9 O3 C10 116.93(10) . . ?
C21 O5 C22 115.76(10) . . ?
O1 C1 C2 116.30(11) . . ?
C8 C1 O1 116.90(11) . . ?
C8 C1 C2 126.63(11) . . ?
C3 C2 C1 121.44(12) . . ?
C7 C2 C1 119.54(11) . . ?
C7 C2 C3 119.00(12) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.51(13) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.09(13) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.79(13) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.19(13) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 H7 119.8 . . ?
C6 C7 C2 120.43(13) . . ?
C6 C7 H7 119.8 . . ?
C1 C8 C9 122.52(11) . . ?
C1 C8 C12 122.56(11) . . ?
C9 C8 C12 114.62(11) . . ?
O2 C9 O3 122.31(12) . . ?
O2 C9 C8 123.56(11) . . ?
O3 C9 C8 114.09(11) . . ?
O3 C10 H10A 110.5 . . ?
O3 C10 H10B 110.5 . . ?
O3 C10 C11 106.23(11) . . ?
H10A C10 H10B 108.7 . . ?
C11 C10 H10A 110.5 . . ?
C11 C10 H10B 110.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 107.8 . . ?
C8 C12 H12B 107.8 . . ?
H12A C12 H12B 107.1 . . ?
C13 C12 C8 117.98(10) . . ?
C13 C12 H12A 107.8 . . ?
C13 C12 H12B 107.8 . . ?
C14 C13 C12 119.04(12) . . ?
C14 C13 C18 118.45(12) . . ?
C18 C13 C12 122.46(11) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.39(14) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.15(13) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.45(13) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.08(13) . . ?
C18 C17 H17 119.5 . . ?
C13 C18 C19 120.90(11) . . ?
C17 C18 C13 119.43(12) . . ?
C17 C18 C19 119.66(12) . . ?
C18 C19 H19A 108.2 . . ?
C18 C19 H19B 108.2 . . ?
C18 C19 C20 116.54(10) . . ?
H19A C19 H19B 107.3 . . ?
C20 C19 H19A 108.2 . . ?
C20 C19 H19B 108.2 . . ?
C21 C20 C19 106.93(10) . . ?
C21 C20 C24 110.04(10) . . ?
C21 C20 C31 109.69(10) . . ?
C24 C20 C19 111.21(10) . . ?
C24 C20 C31 109.72(10) . . ?
C31 C20 C19 109.21(9) . . ?
O4 C21 O5 123.70(12) . . ?
O4 C21 C20 125.53(11) . . ?
O5 C21 C20 110.72(10) . . ?
O5 C22 H22A 110.1 . . ?
O5 C22 H22B 110.1 . . ?
O5 C22 C23 107.79(11) . . ?
H22A C22 H22B 108.5 . . ?
C23 C22 H22A 110.1 . . ?
C23 C22 H22B 110.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O6 C24 C20 121.07(11) . . ?
O6 C24 C25 119.14(11) . . ?
C25 C24 C20 119.62(11) . . ?
C30 C25 C24 117.19(12) . . ?
C35 C25 C24 124.39(12) . . ?
C35 C25 C30 118.40(12) . . ?
C34 C26 H26 120.4 . . ?
C34 C26 C36 119.18(13) . . ?
C36 C26 H26 120.4 . . ?
C28 C27 H27 119.9 . . ?
C35 C27 H27 119.9 . . ?
C35 C27 C28 120.23(14) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 119.91(13) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.13(14) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 H30 119.7 . . ?
C29 C30 C25 120.59(14) . . ?
C29 C30 H30 119.7 . . ?
C20 C31 H31A 109.1 . . ?
C20 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 C20 112.62(10) . . ?
C32 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
C33 C32 C31 119.78(11) . . ?
C33 C32 C37 118.36(12) . . ?
C37 C32 C31 121.83(11) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 C32 121.81(12) . . ?
C34 C33 H33 119.1 . . ?
C26 C34 H34 120.0 . . ?
C33 C34 C26 119.90(13) . . ?
C33 C34 H34 120.0 . . ?
C25 C35 H35 119.6 . . ?
C27 C35 C25 120.72(13) . . ?
C27 C35 H35 119.6 . . ?
C26 C36 H36 119.2 . . ?
C26 C36 C37 121.62(12) . . ?
C37 C36 H36 119.2 . . ?
C32 C37 C38 122.41(11) . . ?
C36 C37 C32 119.03(12) . . ?
C36 C37 C38 118.43(11) . . ?
O1 C38 C37 114.50(10) . . ?
O1 C38 H38A 108.6 . . ?
O1 C38 H38B 108.6 . . ?
C37 C38 H38A 108.6 . . ?
C37 C38 H38B 108.6 . . ?
H38A C38 H38B 107.6 . . ?

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
O1 C1 C2 C3 -120.09(13) . . . . ?
O1 C1 C2 C7 58.24(16) . . . . ?
O1 C1 C8 C9 -173.86(10) . . . . ?
O1 C1 C8 C12 -0.51(18) . . . . ?
O6 C24 C25 C30 -21.60(18) . . . . ?
O6 C24 C25 C35 159.95(13) . . . . ?
C1 O1 C38 C37 71.21(13) . . . . ?
C1 C2 C3 C4 179.14(12) . . . . ?
C1 C2 C7 C6 -178.83(12) . . . . ?
C1 C8 C9 O2 -154.79(14) . . . . ?
C1 C8 C9 O3 27.38(17) . . . . ?
C1 C8 C12 C13 122.13(13) . . . . ?
C2 C1 C8 C9 1.2(2) . . . . ?
C2 C1 C8 C12 174.56(12) . . . . ?
C2 C3 C4 C5 -0.8(2) . . . . ?
C3 C2 C7 C6 -0.5(2) . . . . ?
C3 C4 C5 C6 0.4(2) . . . . ?
C4 C5 C6 C7 0.0(2) . . . . ?
C5 C6 C7 C2 0.1(2) . . . . ?
C7 C2 C3 C4 0.8(2) . . . . ?
C8 C1 C2 C3 64.81(18) . . . . ?
C8 C1 C2 C7 -116.86(15) . . . . ?
C8 C12 C13 C14 110.87(14) . . . . ?
C8 C12 C13 C18 -71.60(16) . . . . ?
C9 O3 C10 C11 -177.12(12) . . . . ?
C9 C8 C12 C13 -64.04(15) . . . . ?
C10 O3 C9 O2 11.54(19) . . . . ?
C10 O3 C9 C8 -170.60(11) . . . . ?
C12 C8 C9 O2 31.37(18) . . . . ?
C12 C8 C9 O3 -146.46(11) . . . . ?
C12 C13 C14 C15 178.44(12) . . . . ?
C12 C13 C18 C17 -179.97(11) . . . . ?
C12 C13 C18 C19 -1.44(17) . . . . ?
C13 C14 C15 C16 0.9(2) . . . . ?
C13 C18 C19 C20 -99.58(13) . . . . ?
C14 C13 C18 C17 -2.43(17) . . . . ?
C14 C13 C18 C19 176.10(11) . . . . ?
C14 C15 C16 C17 -0.9(2) . . . . ?
C15 C16 C17 C18 -0.8(2) . . . . ?
C16 C17 C18 C13 2.45(18) . . . . ?
C16 C17 C18 C19 -176.10(11) . . . . ?
C17 C18 C19 C20 78.95(15) . . . . ?
C18 C13 C14 C15 0.82(19) . . . . ?
C18 C19 C20 C21 29.12(14) . . . . ?
C18 C19 C20 C24 -91.03(13) . . . . ?
C18 C19 C20 C31 147.74(11) . . . . ?
C19 C20 C21 O4 87.66(14) . . . . ?
C19 C20 C21 O5 -89.90(11) . . . . ?
C19 C20 C24 O6 -3.02(17) . . . . ?
C19 C20 C24 C25 -178.34(11) . . . . ?
C19 C20 C31 C32 41.35(14) . . . . ?
C20 C24 C25 C30 153.81(12) . . . . ?
C20 C24 C25 C35 -24.64(19) . . . . ?
C20 C31 C32 C33 65.88(15) . . . . ?
C20 C31 C32 C37 -112.14(13) . . . . ?
C21 O5 C22 C23 -176.82(11) . . . . ?
C21 C20 C24 O6 -121.32(13) . . . . ?
C21 C20 C24 C25 63.36(14) . . . . ?
C21 C20 C31 C32 158.24(10) . . . . ?
C22 O5 C21 O4 -5.38(17) . . . . ?
C22 O5 C21 C20 172.23(10) . . . . ?
C24 C20 C21 O4 -151.43(12) . . . . ?
C24 C20 C21 O5 31.00(13) . . . . ?
C24 C20 C31 C32 -80.78(12) . . . . ?
C24 C25 C30 C29 -178.34(12) . . . . ?
C24 C25 C35 C27 179.58(12) . . . . ?
C26 C36 C37 C32 0.22(19) . . . . ?
C26 C36 C37 C38 -175.93(12) . . . . ?
C27 C28 C29 C30 0.6(2) . . . . ?
C28 C27 C35 C25 -1.6(2) . . . . ?
C28 C29 C30 C25 -1.1(2) . . . . ?
C30 C25 C35 C27 1.2(2) . . . . ?
C31 C20 C21 O4 -30.64(16) . . . . ?
C31 C20 C21 O5 151.79(10) . . . . ?
C31 C20 C24 O6 117.91(13) . . . . ?
C31 C20 C24 C25 -57.41(14) . . . . ?
C31 C32 C33 C34 -174.92(12) . . . . ?
C31 C32 C37 C36 175.24(11) . . . . ?
C31 C32 C37 C38 -8.77(18) . . . . ?
C32 C33 C34 C26 -0.9(2) . . . . ?
C32 C37 C38 O1 72.13(15) . . . . ?
C33 C32 C37 C36 -2.80(18) . . . . ?
C33 C32 C37 C38 173.19(12) . . . . ?
C34 C26 C36 C37 2.1(2) . . . . ?
C35 C25 C30 C29 0.2(2) . . . . ?
C35 C27 C28 C29 0.7(2) . . . . ?
C36 C26 C34 C33 -1.8(2) . . . . ?
C36 C37 C38 O1 -111.85(12) . . . . ?
C37 C32 C33 C34 3.16(19) . . . . ?
C38 O1 C1 C2 30.82(15) . . . . ?
C38 O1 C1 C8 -153.59(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.554
_oxdiff_exptl_absorpt_empirical_full_min 0.759
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_k10909-myc-g
_database_code_depnum_ccdc_archive 'CCDC 2042104'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2020-11-03 deposited with the CCDC.	2023-01-13 downloaded from the CCDC.
;
_audit_creation_date             2020-09-22
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6139)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H36 O8 S2'
_chemical_formula_sum            'C42 H36 O8 S2'
_chemical_formula_weight         732.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C42 H31 S2 O8'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.1955(4)
_cell_length_b                   13.5009(6)
_cell_length_c                   14.0064(6)
_cell_angle_alpha                91.424(3)
_cell_angle_beta                 109.342(4)
_cell_angle_gamma                107.452(4)
_cell_volume                     1887.39(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14169
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.3520
_cell_measurement_theta_min      2.0360
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.56a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            38013
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.596
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00 100.00   0.50   21.52    --   10.60  49.00  52.00  246
  2  ω    -79.00  37.00   0.50   21.52    --   10.60 -49.00 -95.00  232
  3  ω      7.00  33.00   0.50   21.52    --  -10.90  49.00  52.00   52
  4  ω    -39.00 -14.00   0.50   21.52    --  -10.90 -49.00 -95.00   50
  5  ω     -7.00  43.00   0.50   21.52    --   10.60  82.00-180.00  100
  6  ω     34.00  99.00   0.50   21.52    --   10.60  57.00  90.00  130
  7  ω    -15.00  99.00   0.50   21.52    --   10.60  77.00 150.00  228
  8  ω     56.00  89.00   0.50   21.52    --   10.60  82.00-180.00   66
  9  ω    -10.00  48.00   0.50   21.52    --   10.60  82.00  90.00  116
 10  ω    -34.00  -3.00   0.50   21.52    --   10.60 -77.00 150.00   62
 11  ω      9.00  35.00   0.50   21.52    --   10.60  57.00-150.00   52
 12  ω     60.00  86.00   0.50   21.52    --   10.60  57.00-150.00   52
 13  ω      8.00  96.00   0.50   21.52    --   10.60  82.00 -60.00  176
 14  ω    -16.00  99.00   0.50   21.52    --   10.60  82.00 -90.00  230
 15  ω    -18.00   8.00   0.50   21.52    --   10.60  57.00  90.00   52
 16  ω     -8.00  60.00   0.50   21.52    --   10.60  82.00   0.00  136
 17  ω     68.00 100.00   0.50   21.52    --   10.60  82.00   0.00   64
 18  ω    -35.00  78.00   0.50   21.52    --  -10.90  64.00  50.76  226
 19  ω    -25.00   0.00   0.50   21.52    --  -10.90  77.00-150.00   50
 20  ω    -12.00  13.00   0.50   21.52    --  -10.90 -82.00 -90.00   50
 21  ω    -90.00 -43.00   0.50   21.52    --  -10.90 -82.00 -90.00   94
 22  ω    -70.00 -44.00   0.50   21.52    --  -10.90 -82.00 -30.00   52
 23  ω   -100.00 -20.00   0.50   21.52    --  -10.90 -82.00-150.00  160
;
_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      0.0300356000
_diffrn_orient_matrix_UB_12      -0.0335259000
_diffrn_orient_matrix_UB_13      0.0301617000
_diffrn_orient_matrix_UB_21      -0.0640023000
_diffrn_orient_matrix_UB_22      -0.0383311000
_diffrn_orient_matrix_UB_23      -0.0119407000
_diffrn_orient_matrix_UB_31      0.0069815000
_diffrn_orient_matrix_UB_32      -0.0223281000
_diffrn_orient_matrix_UB_33      -0.0434065000
_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                4732
_reflns_number_total             6626
_reflns_odcompleteness_completeness 99.22
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         6626
_refine_ls_number_restraints     303
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0623
_refine_ls_restrained_S_all      1.072
_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)+(0.0624P)²+1.5969P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1425
_refine_ls_wR_factor_ref         0.1520
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C26-H26
 0.93 with sigma of 0.02
3. Rigid bond restraints
 O4, C25
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 9
 C25, C26
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 9.5
4. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq,
Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq,
Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq,
Uanis(C40) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(O1)
\\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O4) \\sim Ueq,
Uanis(O5) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O8) \\sim
Ueq: with sigma of 0.008 and sigma for terminal atoms of 0.008
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C8(H8A,H8B), C17(H17A,H17B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C12(H12), C13(H13), C14(H14), C15(H15),
 C21(H21), C22(H22), C23(H23), C27(H27), C28(H28), C30(H30), C31(H31), C33(H33),
  C34(H34), C37(H37), C38(H38), C40(H40), C41(H41)
5.c Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C42(H42A,H42B,H42C)
;
_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
S1 S 0.44654(8) 0.82968(6) 0.29242(6) 0.0314(2) Uani 1 1 d . . . . .
S2 S 0.14223(7) 0.80487(6) 0.72267(6) 0.0310(2) Uani 1 1 d . . . . .
O1 O 0.2170(2) 0.68009(16) 0.43948(16) 0.0339(5) Uani 1 1 d . U . . .
O2 O 0.0737(2) 0.60491(18) 0.22794(17) 0.0390(6) Uani 1 1 d . U . . .
O3 O 0.2808(2) 0.65351(17) 0.87661(16) 0.0351(5) Uani 1 1 d . U . . .
O4 O 0.4979(3) 0.8035(2) 1.0035(2) 0.0544(7) Uani 1 1 d . U . . .
O5 O 0.5031(2) 0.75870(18) 0.25981(18) 0.0410(6) Uani 1 1 d . U . . .
O6 O 0.5316(2) 0.93698(17) 0.33074(17) 0.0420(6) Uani 1 1 d . U . . .
O7 O 0.0321(2) 0.73344(18) 0.74341(17) 0.0394(6) Uani 1 1 d . U . . .
O8 O 0.2185(2) 0.90251(18) 0.78920(18) 0.0449(6) Uani 1 1 d . U . . .
C1 C 0.1513(3) 0.5724(2) 0.4500(2) 0.0333(8) Uani 1 1 d . U . . .
H1A H 0.130209 0.527056 0.387758 0.040 Uiso 1 1 calc R U . . .
H1B H 0.067893 0.567361 0.459633 0.040 Uiso 1 1 calc R U . . .
C2 C 0.2379(3) 0.5359(2) 0.5385(2) 0.0288(7) Uani 1 1 d . U . . .
C3 C 0.3142(3) 0.4779(3) 0.5195(3) 0.0399(9) Uani 1 1 d . U . . .
H3 H 0.315963 0.469222 0.454007 0.048 Uiso 1 1 calc R U . . .
C4 C 0.3869(3) 0.4334(3) 0.5950(3) 0.0438(9) Uani 1 1 d . U . . .
H4 H 0.439293 0.397103 0.581090 0.053 Uiso 1 1 calc R U . . .
C5 C 0.3810(3) 0.4431(3) 0.6910(3) 0.0415(9) Uani 1 1 d . U . . .
H5 H 0.425721 0.410261 0.741697 0.050 Uiso 1 1 calc R U . . .
C6 C 0.3083(3) 0.5019(2) 0.7121(3) 0.0327(8) Uani 1 1 d . U . . .
H6 H 0.305265 0.508165 0.777495 0.039 Uiso 1 1 calc R U . . .
C7 C 0.2398(3) 0.5519(2) 0.6383(2) 0.0271(7) Uani 1 1 d . U . . .
C8 C 0.1696(3) 0.6213(2) 0.6672(2) 0.0259(7) Uani 1 1 d . U . . .
H8A H 0.122425 0.585963 0.710107 0.031 Uiso 1 1 calc R U . . .
H8B H 0.103024 0.629275 0.605429 0.031 Uiso 1 1 calc R U . . .
C9 C 0.2618(3) 0.7320(2) 0.7241(2) 0.0244(7) Uani 1 1 d . U . . .
C10 C 0.3484(3) 0.7938(2) 0.6651(3) 0.0246(7) Uani 1 1 d . U . . .
H10A H 0.287(3) 0.785(2) 0.598(2) 0.030 Uiso 1 1 d . U . . .
C11 C 0.4699(3) 0.7679(2) 0.6604(2) 0.0246(7) Uani 1 1 d . U . . .
C12 C 0.5424(3) 0.7201(2) 0.7341(2) 0.0280(7) Uani 1 1 d . U . . .
H12 H 0.512654 0.698211 0.787103 0.034 Uiso 1 1 calc R U . . .
C13 C 0.6569(3) 0.7041(2) 0.7310(3) 0.0330(8) Uani 1 1 d . U . . .
H13 H 0.702635 0.671353 0.781208 0.040 Uiso 1 1 calc R U . . .
C14 C 0.7040(3) 0.7362(3) 0.6540(3) 0.0354(8) Uani 1 1 d . U . . .
H14 H 0.782277 0.726770 0.652303 0.043 Uiso 1 1 calc R U . . .
C15 C 0.6328(3) 0.7827(2) 0.5795(3) 0.0337(8) Uani 1 1 d . U . . .
H15 H 0.663873 0.803974 0.526956 0.040 Uiso 1 1 calc R U . . .
C16 C 0.5162(3) 0.7989(2) 0.5803(2) 0.0255(7) Uani 1 1 d . U . . .
C17 C 0.4476(3) 0.8520(2) 0.4938(2) 0.0314(8) Uani 1 1 d . U . . .
H17A H 0.513057 0.916216 0.489722 0.038 Uiso 1 1 calc R U . . .
H17B H 0.378714 0.870816 0.509837 0.038 Uiso 1 1 calc R U . . .
C18 C 0.3841(3) 0.7837(2) 0.3895(2) 0.0263(7) Uani 1 1 d . U . . .
C19 C 0.2759(3) 0.6974(2) 0.3674(2) 0.0277(7) Uani 1 1 d . U . . .
C20 C 0.2092(3) 0.6223(3) 0.2724(2) 0.0304(8) Uani 1 1 d . U . . .
C21 C 0.2478(3) 0.5593(2) 0.2231(2) 0.0353(8) Uani 1 1 d . U . . .
H21 H 0.334046 0.556412 0.238850 0.042 Uiso 1 1 calc R U . . .
C22 C 0.1304(4) 0.4972(3) 0.1415(3) 0.0424(9) Uani 1 1 d . U . . .
H22 H 0.125161 0.446001 0.093187 0.051 Uiso 1 1 calc R U . . .
C23 C 0.0302(4) 0.5268(3) 0.1480(3) 0.0428(9) Uani 1 1 d . U . . .
H23 H -0.058216 0.498168 0.103921 0.051 Uiso 1 1 calc R U . . .
C24 C 0.3284(3) 0.7296(2) 0.8387(2) 0.0284(7) Uani 1 1 d . U . . .
C25 C 0.4450(3) 0.8148(3) 0.9039(2) 0.0316(7) Uani 1 1 d . U . . .
C26 C 0.5142(3) 0.9059(3) 0.8862(3) 0.0292(7) Uani 1 1 d D U . . .
C27 C 0.6176(4) 0.9568(3) 0.9798(3) 0.0490(10) Uani 1 1 d . U . . .
H27 H 0.681719 1.022554 0.990773 0.059 Uiso 1 1 calc R U . . .
C28 C 0.6057(4) 0.8935(3) 1.0482(3) 0.0491(10) Uani 1 1 d . U . . .
H28 H 0.661386 0.907222 1.116481 0.059 Uiso 1 1 calc R U . . .
C29 C 0.3051(3) 0.8325(2) 0.1897(2) 0.0293(7) Uani 1 1 d . U . . .
C30 C 0.2592(3) 0.7667(3) 0.0985(3) 0.0345(8) Uani 1 1 d . U . . .
H30 H 0.303336 0.720461 0.090278 0.041 Uiso 1 1 calc R U . . .
C31 C 0.1473(3) 0.7703(3) 0.0198(3) 0.0388(9) Uani 1 1 d . U . . .
H31 H 0.116880 0.726486 -0.041606 0.047 Uiso 1 1 calc R U . . .
C32 C 0.0800(4) 0.8376(3) 0.0307(3) 0.0451(9) Uani 1 1 d . U . . .
C33 C 0.1285(4) 0.9044(3) 0.1229(3) 0.0503(10) Uani 1 1 d . U . . .
H33 H 0.084380 0.950638 0.130912 0.060 Uiso 1 1 calc R U . . .
C34 C 0.2407(3) 0.9027(3) 0.2019(3) 0.0407(9) Uani 1 1 d . U . . .
H34 H 0.272786 0.947883 0.262640 0.049 Uiso 1 1 calc R U . . .
C35 C -0.0413(4) 0.8415(4) -0.0554(3) 0.0709(13) Uani 1 1 d . U . . .
H35A H -0.014218 0.874075 -0.108374 0.106 Uiso 1 1 calc R U . . .
H35B H -0.085542 0.881332 -0.030444 0.106 Uiso 1 1 calc R U . . .
H35C H -0.101690 0.771518 -0.082333 0.106 Uiso 1 1 calc R U . . .
C36 C 0.0819(3) 0.8331(2) 0.5972(3) 0.0302(7) Uani 1 1 d . U . . .
C37 C -0.0348(3) 0.7646(3) 0.5260(3) 0.0338(8) Uani 1 1 d . U . . .
H37 H -0.082325 0.703599 0.544283 0.041 Uiso 1 1 calc R U . . .
C38 C -0.0798(4) 0.7878(3) 0.4277(3) 0.0483(10) Uani 1 1 d . U . . .
H38 H -0.158217 0.741857 0.380107 0.058 Uiso 1 1 calc R U . . .
C39 C -0.0110(4) 0.8778(4) 0.3981(3) 0.0533(11) Uani 1 1 d . U . . .
C40 C 0.1041(4) 0.9450(3) 0.4702(3) 0.0545(11) Uani 1 1 d . U . . .
H40 H 0.151362 1.005792 0.451375 0.065 Uiso 1 1 calc R U . . .
C41 C 0.1512(3) 0.9250(3) 0.5692(3) 0.0428(9) Uani 1 1 d . U . . .
H41 H 0.228438 0.972260 0.616806 0.051 Uiso 1 1 calc R U . . .
C42 C -0.0631(5) 0.9009(5) 0.2897(4) 0.0881(16) Uani 1 1 d . U . . .
H42A H -0.057580 0.849825 0.243814 0.132 Uiso 1 1 calc R U . . .
H42B H -0.009989 0.969594 0.284297 0.132 Uiso 1 1 calc R U . . .
H42C H -0.154649 0.897942 0.272186 0.132 Uiso 1 1 calc R U . . .
H10B H 0.377(3) 0.870(2) 0.689(2) 0.021(7) Uiso 1 1 d . . . . .
H26 H 0.502(4) 0.942(3) 0.836(2) 0.076(14) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O5 1.436(2) . ?
S1 O6 1.445(2) . ?
S1 C18 1.770(3) . ?
S1 C29 1.763(3) . ?
S2 O7 1.440(2) . ?
S2 O8 1.439(2) . ?
S2 C9 1.879(3) . ?
S2 C36 1.758(3) . ?
O1 C1 1.455(4) . ?
O1 C19 1.367(4) . ?
O2 C20 1.377(4) . ?
O2 C23 1.369(4) . ?
O3 C24 1.228(4) . ?
O4 C25 1.356(4) . ?
O4 C28 1.381(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.496(4) . ?
C2 C3 1.397(4) . ?
C2 C7 1.402(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.373(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.384(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.390(4) . ?
C7 C8 1.516(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.551(4) . ?
C9 C10 1.549(4) . ?
C9 C24 1.536(4) . ?
C10 H10A 0.94(3) . ?
C10 C11 1.523(4) . ?
C10 H10B 0.99(3) . ?
C11 C12 1.391(4) . ?
C11 C16 1.408(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.376(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.375(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.379(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.391(4) . ?
C16 C17 1.526(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.530(4) . ?
C18 C19 1.344(4) . ?
C19 C20 1.476(4) . ?
C20 C21 1.332(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.426(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.327(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.455(4) . ?
C25 C26 1.322(5) . ?
C26 C27 1.415(5) . ?
C26 H26 0.868(19) . ?
C27 H27 0.9300 . ?
C27 C28 1.312(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.386(4) . ?
C29 C34 1.389(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.383(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.377(5) . ?
C32 C33 1.400(5) . ?
C32 C35 1.504(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.379(5) . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.387(4) . ?
C36 C41 1.395(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.380(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.384(6) . ?
C39 C40 1.376(6) . ?
C39 C42 1.513(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.376(5) . ?
C41 H41 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 S1 O6 117.87(14) . . ?
O5 S1 C18 111.17(14) . . ?
O5 S1 C29 108.82(15) . . ?
O6 S1 C18 105.88(14) . . ?
O6 S1 C29 107.38(14) . . ?
C29 S1 C18 104.90(14) . . ?
O7 S2 C9 106.89(13) . . ?
O7 S2 C36 108.36(14) . . ?
O8 S2 O7 119.10(15) . . ?
O8 S2 C9 107.40(13) . . ?
O8 S2 C36 108.14(15) . . ?
C36 S2 C9 106.26(14) . . ?
C19 O1 C1 118.6(2) . . ?
C23 O2 C20 104.9(3) . . ?
C25 O4 C28 106.2(3) . . ?
O1 C1 H1A 109.3 . . ?
O1 C1 H1B 109.3 . . ?
O1 C1 C2 111.6(2) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
C3 C2 C1 118.4(3) . . ?
C3 C2 C7 118.6(3) . . ?
C7 C2 C1 122.9(3) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 122.0(3) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.8(3) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.8(3) . . ?
C7 C6 H6 119.1 . . ?
C2 C7 C8 121.9(3) . . ?
C6 C7 C2 118.4(3) . . ?
C6 C7 C8 119.7(3) . . ?
C7 C8 H8A 108.4 . . ?
C7 C8 H8B 108.4 . . ?
C7 C8 C9 115.4(2) . . ?
H8A C8 H8B 107.5 . . ?
C9 C8 H8A 108.4 . . ?
C9 C8 H8B 108.4 . . ?
C8 C9 S2 104.07(18) . . ?
C10 C9 S2 105.0(2) . . ?
C10 C9 C8 113.0(2) . . ?
C24 C9 S2 102.33(19) . . ?
C24 C9 C8 111.4(2) . . ?
C24 C9 C10 119.0(2) . . ?
C9 C10 H10A 104.0(18) . . ?
C9 C10 H10B 109.1(16) . . ?
H10A C10 H10B 105(2) . . ?
C11 C10 C9 121.4(3) . . ?
C11 C10 H10A 108.0(18) . . ?
C11 C10 H10B 108.1(16) . . ?
C12 C11 C10 123.7(3) . . ?
C12 C11 C16 117.8(3) . . ?
C16 C11 C10 118.5(3) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 C11 122.0(3) . . ?
C13 C12 H12 119.0 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.7 . . ?
C13 C14 C15 118.6(3) . . ?
C15 C14 H14 120.7 . . ?
C14 C15 H15 118.9 . . ?
C14 C15 C16 122.2(3) . . ?
C16 C15 H15 118.9 . . ?
C11 C16 C17 124.0(3) . . ?
C15 C16 C11 119.0(3) . . ?
C15 C16 C17 116.9(3) . . ?
C16 C17 H17A 108.8 . . ?
C16 C17 H17B 108.8 . . ?
C16 C17 C18 113.7(2) . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
C17 C18 S1 117.5(2) . . ?
C19 C18 S1 120.0(2) . . ?
C19 C18 C17 122.2(3) . . ?
O1 C19 C20 116.2(2) . . ?
C18 C19 O1 116.1(3) . . ?
C18 C19 C20 127.6(3) . . ?
O2 C20 C19 114.4(3) . . ?
C21 C20 O2 111.0(3) . . ?
C21 C20 C19 134.3(3) . . ?
C20 C21 H21 126.8 . . ?
C20 C21 C22 106.3(3) . . ?
C22 C21 H21 126.8 . . ?
C21 C22 H22 126.7 . . ?
C23 C22 C21 106.5(3) . . ?
C23 C22 H22 126.7 . . ?
O2 C23 H23 124.3 . . ?
C22 C23 O2 111.4(3) . . ?
C22 C23 H23 124.3 . . ?
O3 C24 C9 118.7(3) . . ?
O3 C24 C25 119.0(3) . . ?
C25 C24 C9 122.2(3) . . ?
O4 C25 C24 117.4(3) . . ?
C26 C25 O4 109.9(3) . . ?
C26 C25 C24 132.7(3) . . ?
C25 C26 C27 107.2(3) . . ?
C25 C26 H26 134(3) . . ?
C27 C26 H26 117(3) . . ?
C26 C27 H27 126.5 . . ?
C28 C27 C26 106.9(3) . . ?
C28 C27 H27 126.5 . . ?
O4 C28 H28 125.1 . . ?
C27 C28 O4 109.8(3) . . ?
C27 C28 H28 125.1 . . ?
C30 C29 S1 120.9(3) . . ?
C30 C29 C34 120.6(3) . . ?
C34 C29 S1 118.5(3) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.4(3) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.2(3) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 C33 118.7(3) . . ?
C31 C32 C35 120.9(4) . . ?
C33 C32 C35 120.4(4) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 121.0(4) . . ?
C34 C33 H33 119.5 . . ?
C29 C34 H34 120.4 . . ?
C33 C34 C29 119.1(3) . . ?
C33 C34 H34 120.4 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 S2 120.3(3) . . ?
C37 C36 C41 119.8(3) . . ?
C41 C36 S2 119.9(3) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 C36 119.4(3) . . ?
C38 C37 H37 120.3 . . ?
C37 C38 H38 119.2 . . ?
C37 C38 C39 121.6(4) . . ?
C39 C38 H38 119.2 . . ?
C38 C39 C42 120.3(4) . . ?
C40 C39 C38 118.1(4) . . ?
C40 C39 C42 121.6(4) . . ?
C39 C40 H40 119.0 . . ?
C41 C40 C39 122.0(4) . . ?
C41 C40 H40 119.0 . . ?
C36 C41 H41 120.4 . . ?
C40 C41 C36 119.2(3) . . ?
C40 C41 H41 120.4 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C18 C19 O1 -166.3(2) . . . . ?
S1 C18 C19 C20 10.2(5) . . . . ?
S1 C29 C30 C31 179.4(2) . . . . ?
S1 C29 C34 C33 -178.8(3) . . . . ?
S2 C9 C10 C11 172.2(2) . . . . ?
S2 C9 C24 O3 93.1(3) . . . . ?
S2 C9 C24 C25 -86.3(3) . . . . ?
S2 C36 C37 C38 -179.4(3) . . . . ?
S2 C36 C41 C40 178.8(3) . . . . ?
O1 C1 C2 C3 -96.9(3) . . . . ?
O1 C1 C2 C7 86.9(3) . . . . ?
O1 C19 C20 O2 49.9(4) . . . . ?
O1 C19 C20 C21 -123.0(4) . . . . ?
O2 C20 C21 C22 0.1(4) . . . . ?
O3 C24 C25 O4 2.2(4) . . . . ?
O3 C24 C25 C26 -177.6(3) . . . . ?
O4 C25 C26 C27 -0.2(4) . . . . ?
O5 S1 C18 C17 118.1(2) . . . . ?
O5 S1 C18 C19 -68.5(3) . . . . ?
O5 S1 C29 C30 4.7(3) . . . . ?
O5 S1 C29 C34 -175.0(2) . . . . ?
O6 S1 C18 C17 -11.0(3) . . . . ?
O6 S1 C18 C19 162.4(2) . . . . ?
O6 S1 C29 C30 133.4(3) . . . . ?
O6 S1 C29 C34 -46.4(3) . . . . ?
O7 S2 C9 C8 41.4(2) . . . . ?
O7 S2 C9 C10 160.3(2) . . . . ?
O7 S2 C9 C24 -74.8(2) . . . . ?
O7 S2 C36 C37 -22.5(3) . . . . ?
O7 S2 C36 C41 157.2(3) . . . . ?
O8 S2 C9 C8 170.2(2) . . . . ?
O8 S2 C9 C10 -70.8(2) . . . . ?
O8 S2 C9 C24 54.1(2) . . . . ?
O8 S2 C36 C37 -152.9(2) . . . . ?
O8 S2 C36 C41 26.8(3) . . . . ?
C1 O1 C19 C18 -148.8(3) . . . . ?
C1 O1 C19 C20 34.3(4) . . . . ?
C1 C2 C3 C4 -174.0(3) . . . . ?
C1 C2 C7 C6 170.7(3) . . . . ?
C1 C2 C7 C8 -9.2(4) . . . . ?
C2 C3 C4 C5 2.2(5) . . . . ?
C2 C7 C8 C9 -102.1(3) . . . . ?
C3 C2 C7 C6 -5.4(4) . . . . ?
C3 C2 C7 C8 174.7(3) . . . . ?
C3 C4 C5 C6 -3.4(5) . . . . ?
C4 C5 C6 C7 0.2(5) . . . . ?
C5 C6 C7 C2 4.3(4) . . . . ?
C5 C6 C7 C8 -175.9(3) . . . . ?
C6 C7 C8 C9 78.1(3) . . . . ?
C7 C2 C3 C4 2.3(4) . . . . ?
C7 C8 C9 S2 168.3(2) . . . . ?
C7 C8 C9 C10 55.0(3) . . . . ?
C7 C8 C9 C24 -82.1(3) . . . . ?
C8 C9 C10 C11 -75.0(4) . . . . ?
C8 C9 C24 O3 -17.6(4) . . . . ?
C8 C9 C24 C25 163.0(3) . . . . ?
C9 S2 C36 C37 92.1(3) . . . . ?
C9 S2 C36 C41 -88.2(3) . . . . ?
C9 C10 C11 C12 -25.3(4) . . . . ?
C9 C10 C11 C16 158.3(3) . . . . ?
C9 C24 C25 O4 -178.4(3) . . . . ?
C9 C24 C25 C26 1.9(5) . . . . ?
C10 C9 C24 O3 -151.8(3) . . . . ?
C10 C9 C24 C25 28.7(4) . . . . ?
C10 C11 C12 C13 -175.6(3) . . . . ?
C10 C11 C16 C15 175.2(3) . . . . ?
C10 C11 C16 C17 -3.5(4) . . . . ?
C11 C12 C13 C14 0.5(5) . . . . ?
C11 C16 C17 C18 -111.9(3) . . . . ?
C12 C11 C16 C15 -1.4(4) . . . . ?
C12 C11 C16 C17 179.9(3) . . . . ?
C12 C13 C14 C15 -1.2(5) . . . . ?
C13 C14 C15 C16 0.6(5) . . . . ?
C14 C15 C16 C11 0.7(4) . . . . ?
C14 C15 C16 C17 179.5(3) . . . . ?
C15 C16 C17 C18 69.4(3) . . . . ?
C16 C11 C12 C13 0.8(4) . . . . ?
C16 C17 C18 S1 -117.8(2) . . . . ?
C16 C17 C18 C19 68.9(4) . . . . ?
C17 C18 C19 O1 6.8(4) . . . . ?
C17 C18 C19 C20 -176.7(3) . . . . ?
C18 S1 C29 C30 -114.3(3) . . . . ?
C18 S1 C29 C34 65.9(3) . . . . ?
C18 C19 C20 O2 -126.6(3) . . . . ?
C18 C19 C20 C21 60.5(5) . . . . ?
C19 O1 C1 C2 100.5(3) . . . . ?
C19 C20 C21 C22 173.2(3) . . . . ?
C20 O2 C23 C22 -0.4(4) . . . . ?
C20 C21 C22 C23 -0.4(4) . . . . ?
C21 C22 C23 O2 0.5(4) . . . . ?
C23 O2 C20 C19 -174.4(3) . . . . ?
C23 O2 C20 C21 0.2(3) . . . . ?
C24 C9 C10 C11 58.6(4) . . . . ?
C24 C25 C26 C27 179.5(3) . . . . ?
C25 O4 C28 C27 0.4(4) . . . . ?
C25 C26 C27 C28 0.5(4) . . . . ?
C26 C27 C28 O4 -0.5(4) . . . . ?
C28 O4 C25 C24 -179.9(3) . . . . ?
C28 O4 C25 C26 -0.1(4) . . . . ?
C29 S1 C18 C17 -124.4(2) . . . . ?
C29 S1 C18 C19 49.0(3) . . . . ?
C29 C30 C31 C32 -0.5(5) . . . . ?
C30 C29 C34 C33 1.4(5) . . . . ?
C30 C31 C32 C33 1.2(5) . . . . ?
C30 C31 C32 C35 179.7(3) . . . . ?
C31 C32 C33 C34 -0.6(6) . . . . ?
C32 C33 C34 C29 -0.7(6) . . . . ?
C34 C29 C30 C31 -0.8(5) . . . . ?
C35 C32 C33 C34 -179.1(4) . . . . ?
C36 S2 C9 C8 -74.2(2) . . . . ?
C36 S2 C9 C10 44.7(2) . . . . ?
C36 S2 C9 C24 169.65(19) . . . . ?
C36 C37 C38 C39 0.2(5) . . . . ?
C37 C36 C41 C40 -1.5(5) . . . . ?
C37 C38 C39 C40 -0.7(5) . . . . ?
C37 C38 C39 C42 -180.0(3) . . . . ?
C38 C39 C40 C41 0.0(6) . . . . ?
C39 C40 C41 C36 1.1(5) . . . . ?
C41 C36 C37 C38 0.9(5) . . . . ?
C42 C39 C40 C41 179.3(4) . . . . ?

_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 0.500 0.500 0.000 196.7 60.0 ?

_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 2.397
_oxdiff_exptl_absorpt_empirical_full_min 0.676
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_k10905-myc-a
_database_code_depnum_ccdc_archive 'CCDC 2042108'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2020-11-03 deposited with the CCDC.	2023-01-13 downloaded from the CCDC.
;
_audit_creation_date             2020-05-05
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H22 O4 S'
_chemical_formula_sum            'C23 H22 O4 S'
_chemical_formula_weight         394.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C23 H20 O3 S1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.1182(3)
_cell_length_b                   11.9825(2)
_cell_length_c                   20.4080(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.952(2)
_cell_angle_gamma                90
_cell_volume                     3789.75(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13011
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.8830
_cell_measurement_theta_min      2.1470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.198
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.56a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21960
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.057
_diffrn_reflns_theta_min         2.076
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.953
_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   34.30    --   10.60 -19.00 -60.00  358
  2  ω    -15.00 100.00   0.50   34.30    --   10.60  77.00-180.00  230
  3  ω    -79.00  41.00   0.50   34.30    --   10.60 -57.00  60.00  240
  4  ω    -79.00  41.00   0.50   34.30    --   10.60 -57.00-180.00  240
  5  ω    -79.00  18.00   0.50   34.30    --   10.60 -77.00 -60.00  194
  6  ω    -58.00  -7.00   0.50   34.30    --  -10.90 -57.00 120.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0328782000
_diffrn_orient_matrix_UB_12      -0.0271401000
_diffrn_orient_matrix_UB_13      0.0253384000
_diffrn_orient_matrix_UB_21      0.0203847000
_diffrn_orient_matrix_UB_22      -0.0162721000
_diffrn_orient_matrix_UB_23      -0.0251755000
_diffrn_orient_matrix_UB_31      0.0244832000
_diffrn_orient_matrix_UB_32      0.0500183000
_diffrn_orient_matrix_UB_33      0.0055669000
_diffrn_oxdiff_digest_frames     
;
0171cc723889e23743fc34b5bdc9ca803c00025efd1
;
_diffrn_oxdiff_digest_hkl        
;
01ada15eb2271a878c4d2dcc5debca170dc064
;
_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                3582
_reflns_number_total             3978
_reflns_odcompleteness_completeness 99.51
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3978
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      1.103
_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)+(0.0678P)²+4.6744P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1315
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C23(H23A,H23B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4A), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C18(H18), C19(H19), C20(H20), C21(H21)
2.d Idealised Me refined as rotating group:
 C15(H15C,H15A,H15B)
2.e Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_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 0.74048(3) 0.84203(4) 0.35444(2) 0.02679(15) Uani 1 1 d . . . . .
O1 O 0.76943(9) 0.63073(12) 0.25600(7) 0.0341(3) Uani 1 1 d . . . . .
O2 O 0.67293(10) 0.91071(11) 0.36707(7) 0.0342(3) Uani 1 1 d . . . . .
O3 O 0.82616(9) 0.88690(12) 0.36662(7) 0.0362(3) Uani 1 1 d . . . . .
O4 O 0.48212(11) 1.00924(14) 0.10113(9) 0.0487(4) Uani 1 1 d . . . . .
H4 H 0.432509 0.986956 0.095280 0.073 Uiso 1 1 calc GR . . . .
C1 C 0.70499(12) 0.80584(16) 0.26502(9) 0.0265(4) Uani 1 1 d . . . . .
H1 H 0.701661 0.875325 0.239092 0.032 Uiso 1 1 calc R . . . .
C2 C 0.77107(12) 0.73033(15) 0.24503(9) 0.0268(4) Uani 1 1 d . . . . .
C3 C 0.83411(11) 0.77967(16) 0.21235(9) 0.0266(4) Uani 1 1 d . . . . .
C4 C 0.88516(13) 0.70733(17) 0.18650(10) 0.0336(4) Uani 1 1 d . . . . .
H4A H 0.877416 0.630592 0.188275 0.040 Uiso 1 1 calc R . . . .
C5 C 0.94725(15) 0.74972(19) 0.15825(11) 0.0393(5) Uani 1 1 d . . . . .
H5 H 0.980329 0.701225 0.140234 0.047 Uiso 1 1 calc R . . . .
C6 C 0.96057(14) 0.86241(19) 0.15651(10) 0.0384(5) Uani 1 1 d . . . . .
H6 H 1.003851 0.889777 0.138741 0.046 Uiso 1 1 calc R . . . .
C7 C 0.91032(14) 0.93520(18) 0.18089(10) 0.0369(5) Uani 1 1 d . . . . .
H7 H 0.919269 1.011667 0.178991 0.044 Uiso 1 1 calc R . . . .
C8 C 0.84634(13) 0.89538(16) 0.20831(9) 0.0316(4) Uani 1 1 d . . . . .
H8 H 0.811674 0.944945 0.223959 0.038 Uiso 1 1 calc R . . . .
C9 C 0.74648(12) 0.71706(15) 0.40049(9) 0.0252(4) Uani 1 1 d . . . . .
C10 C 0.67718(12) 0.68421(16) 0.42394(9) 0.0289(4) Uani 1 1 d . . . . .
H10 H 0.628049 0.728484 0.416278 0.035 Uiso 1 1 calc R . . . .
C11 C 0.68249(13) 0.58436(17) 0.45895(10) 0.0322(4) Uani 1 1 d . . . . .
H11 H 0.636738 0.562503 0.475567 0.039 Uiso 1 1 calc R . . . .
C12 C 0.75488(13) 0.51585(16) 0.46987(10) 0.0311(4) Uani 1 1 d . . . . .
C13 C 0.82391(13) 0.55243(18) 0.44702(10) 0.0342(4) Uani 1 1 d . . . . .
H13 H 0.873285 0.508574 0.454934 0.041 Uiso 1 1 calc R . . . .
C14 C 0.82076(12) 0.65234(17) 0.41286(10) 0.0318(4) Uani 1 1 d . . . . .
H14 H 0.867691 0.676087 0.398311 0.038 Uiso 1 1 calc R . . . .
C15 C 0.75713(16) 0.40443(18) 0.50417(12) 0.0433(5) Uani 1 1 d . . . . .
H15C H 0.722089 0.352244 0.472775 0.065 Uiso 1 1 calc GR . . . .
H15A H 0.735243 0.412153 0.543186 0.065 Uiso 1 1 calc GR . . . .
H15B H 0.815502 0.377746 0.518440 0.065 Uiso 1 1 calc GR . . . .
C16 C 0.61479(12) 0.75465(17) 0.24585(9) 0.0301(4) Uani 1 1 d . . . . .
H16A H 0.616475 0.683340 0.268683 0.036 Uiso 1 1 calc R . . . .
H16B H 0.575793 0.803271 0.261206 0.036 Uiso 1 1 calc R . . . .
C17 C 0.58118(11) 0.73784(16) 0.16937(9) 0.0260(4) Uani 1 1 d . . . . .
C18 C 0.58585(12) 0.63164(17) 0.14313(10) 0.0316(4) Uani 1 1 d . . . . .
H18 H 0.607325 0.572989 0.172787 0.038 Uiso 1 1 calc R . . . .
C19 C 0.55911(13) 0.61160(17) 0.07366(10) 0.0344(4) Uani 1 1 d . . . . .
H19 H 0.562188 0.539952 0.056970 0.041 Uiso 1 1 calc R . . . .
C20 C 0.52801(13) 0.69809(18) 0.02947(10) 0.0341(4) Uani 1 1 d . . . . .
H20 H 0.510898 0.685274 -0.017268 0.041 Uiso 1 1 calc R . . . .
C21 C 0.52219(13) 0.80382(17) 0.05447(10) 0.0313(4) Uani 1 1 d . . . . .
H21 H 0.500866 0.861740 0.024198 0.038 Uiso 1 1 calc R . . . .
C22 C 0.54775(12) 0.82569(16) 0.12453(10) 0.0277(4) Uani 1 1 d . . . . .
C23 C 0.53868(14) 0.94210(17) 0.15003(11) 0.0362(5) Uani 1 1 d . . . . .
H23A H 0.517739 0.937295 0.190187 0.043 Uiso 1 1 calc R . . . .
H23B H 0.595046 0.977228 0.163353 0.043 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.4434(14) . ?
S1 O3 1.4386(14) . ?
S1 C1 1.8088(18) . ?
S1 C9 1.7564(18) . ?
O1 C2 1.216(2) . ?
O4 C23 1.405(3) . ?
C1 C2 1.536(3) . ?
C1 C16 1.527(3) . ?
C2 C3 1.483(2) . ?
C3 C4 1.395(3) . ?
C3 C8 1.406(3) . ?
C4 C5 1.382(3) . ?
C5 C6 1.369(3) . ?
C6 C7 1.373(3) . ?
C7 C8 1.386(3) . ?
C9 C10 1.388(3) . ?
C9 C14 1.390(3) . ?
C10 C11 1.384(3) . ?
C11 C12 1.394(3) . ?
C12 C13 1.390(3) . ?
C12 C15 1.503(3) . ?
C13 C14 1.379(3) . ?
C16 C17 1.519(2) . ?
C17 C18 1.391(3) . ?
C17 C22 1.402(3) . ?
C18 C19 1.385(3) . ?
C19 C20 1.375(3) . ?
C20 C21 1.379(3) . ?
C21 C22 1.400(3) . ?
C22 C23 1.510(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 C1 105.78(8) . . ?
O2 S1 C9 108.90(8) . . ?
O3 S1 O2 119.44(9) . . ?
O3 S1 C1 106.65(8) . . ?
O3 S1 C9 108.48(9) . . ?
C9 S1 C1 106.92(9) . . ?
C2 C1 S1 111.04(12) . . ?
C16 C1 S1 111.69(12) . . ?
C16 C1 C2 112.12(15) . . ?
O1 C2 C1 118.53(16) . . ?
O1 C2 C3 121.76(17) . . ?
C3 C2 C1 119.70(16) . . ?
C4 C3 C2 118.08(17) . . ?
C4 C3 C8 118.94(17) . . ?
C8 C3 C2 122.95(17) . . ?
C5 C4 C3 119.98(19) . . ?
C6 C5 C4 120.7(2) . . ?
C5 C6 C7 120.31(19) . . ?
C6 C7 C8 120.39(19) . . ?
C7 C8 C3 119.66(18) . . ?
C10 C9 S1 119.68(14) . . ?
C10 C9 C14 120.92(17) . . ?
C14 C9 S1 119.40(14) . . ?
C11 C10 C9 118.80(18) . . ?
C10 C11 C12 121.47(18) . . ?
C11 C12 C15 120.64(19) . . ?
C13 C12 C11 118.21(18) . . ?
C13 C12 C15 121.14(19) . . ?
C14 C13 C12 121.43(18) . . ?
C13 C14 C9 119.10(18) . . ?
C17 C16 C1 111.24(15) . . ?
C18 C17 C16 118.38(17) . . ?
C18 C17 C22 119.19(17) . . ?
C22 C17 C16 122.41(17) . . ?
C19 C18 C17 121.22(18) . . ?
C20 C19 C18 119.71(19) . . ?
C19 C20 C21 119.97(18) . . ?
C20 C21 C22 121.29(18) . . ?
C17 C22 C23 121.67(17) . . ?
C21 C22 C17 118.60(17) . . ?
C21 C22 C23 119.73(18) . . ?
O4 C23 C22 112.93(18) . . ?

_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 1.322
_oxdiff_exptl_absorpt_empirical_full_min 0.501
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_k10909-myc-e
_database_code_depnum_ccdc_archive 'CCDC 2042107'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2020-11-03 deposited with the CCDC.	2023-01-13 downloaded from the CCDC.
;
_audit_creation_date             2020-09-16
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H26 O3 S'
_chemical_formula_sum            'C30 H26 O3 S'
_chemical_formula_weight         466.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C31 H28 O4 S1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.7564(2)
_cell_length_b                   14.7638(2)
_cell_length_c                   17.1919(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.0780(10)
_cell_angle_gamma                90
_cell_volume                     2430.20(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    32531
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.9730
_cell_measurement_theta_min      2.1300
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.56a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            52824
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.065
_diffrn_reflns_theta_min         2.127
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_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   10.68    --   10.60 -57.00 -70.88  240
  2  ω    -17.00 100.00   0.50   10.68    --   10.60  82.00 150.00  234
  3  ω    -20.00 100.00   0.50   10.68    --   10.60  57.00 150.00  240
  4  ω    -17.00 100.00   0.50   10.68    --   10.60  82.00 120.00  234
  5  ω    -17.00 100.00   0.50   10.68    --   10.60  82.00 -90.00  234
  6  ω    -79.00  36.00   0.50   10.68    --   10.60 -77.00  30.00  230
  7  ω    -16.00  12.00   0.50   10.68    --   10.60  82.00  90.00   56
  8  ω    -38.00  14.00   0.50   10.68    --  -10.90 -82.00 -60.00  104
  9  ω    -39.00  78.00   0.50   10.68    --  -10.90  57.00  30.00  234
 10  ω    -99.00   4.00   0.50   10.68    --  -10.90 -82.00-180.00  206
 11  ω     -9.00  78.00   0.50   10.68    --  -10.90  77.00  90.00  174
 12  ω    -12.00  17.00   0.50   10.68    --  -10.90 -82.00-150.00   58
 13  ω    -98.00 -23.00   0.50   10.68    --  -10.90 -82.00-150.00  150
 14  ω     12.00  55.00   0.50   10.68    --  -10.90  62.00  56.55   86
 15  ω    -31.00  -4.00   0.50   10.68    --  -10.90  62.00  56.55   54
 16  ω    -23.00  11.00   0.50   10.68    --  -10.90 -82.00  90.00   68
;
_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      -0.0434209000
_diffrn_orient_matrix_UB_12      -0.0003828000
_diffrn_orient_matrix_UB_13      -0.0381446000
_diffrn_orient_matrix_UB_21      0.0574335000
_diffrn_orient_matrix_UB_22      -0.0143085000
_diffrn_orient_matrix_UB_23      -0.0167434000
_diffrn_orient_matrix_UB_31      -0.0175643000
_diffrn_orient_matrix_UB_32      -0.0458604000
_diffrn_orient_matrix_UB_33      0.0055284000
_diffrn_oxdiff_digest_frames     
;
01ae949cad4d6f6c1316402b8b29eb73c100025dd96
;
_diffrn_oxdiff_digest_hkl        
;
01c662e4e177f8a396b47204f58603e8f58c1f
;
_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                4521
_reflns_number_total             5196
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5196
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0357
_refine_ls_restrained_S_all      1.077
_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)+(0.0442P)²+0.7677P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0952
_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 Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C8(H8A,H8B), C15(H15A,H15B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26), C28(H28),
  C29(H29)
2.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C)
;
_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 0.71694(3) 0.14033(2) 0.47068(2) 0.02140(10) Uani 1 1 d . . . . .
O1 O 0.74716(9) 0.37814(6) 0.57938(5) 0.01861(19) Uani 1 1 d . . . . .
O2 O 0.57849(10) 0.10832(6) 0.43670(5) 0.0269(2) Uani 1 1 d . . . . .
O3 O 0.81094(11) 0.16131(6) 0.41845(6) 0.0294(2) Uani 1 1 d . . . . .
C1 C 0.65627(13) 0.45601(8) 0.56033(7) 0.0194(3) Uani 1 1 d . . . . .
H1A H 0.561648 0.436098 0.539321 0.023 Uiso 1 1 calc R . . . .
H1B H 0.687742 0.492809 0.520440 0.023 Uiso 1 1 calc R . . . .
C2 C 0.65932(13) 0.51071(8) 0.63445(7) 0.0189(3) Uani 1 1 d . . . . .
C3 C 0.68709(14) 0.60286(9) 0.63083(8) 0.0238(3) Uani 1 1 d . . . . .
H3 H 0.704995 0.627312 0.583941 0.029 Uiso 1 1 calc R . . . .
C4 C 0.68868(15) 0.65911(9) 0.69568(8) 0.0275(3) Uani 1 1 d . . . . .
H4 H 0.707224 0.720605 0.692180 0.033 Uiso 1 1 calc R . . . .
C5 C 0.66257(15) 0.62309(9) 0.76518(8) 0.0271(3) Uani 1 1 d . . . . .
H5 H 0.664234 0.660137 0.809099 0.033 Uiso 1 1 calc R . . . .
C6 C 0.63367(13) 0.53118(9) 0.76967(8) 0.0231(3) Uani 1 1 d . . . . .
H6 H 0.614793 0.507715 0.816700 0.028 Uiso 1 1 calc R . . . .
C7 C 0.63232(13) 0.47334(8) 0.70534(7) 0.0192(3) Uani 1 1 d . . . . .
C8 C 0.60592(14) 0.37309(8) 0.71623(7) 0.0201(3) Uani 1 1 d . . . . .
H8A H 0.690441 0.339863 0.713071 0.024 Uiso 1 1 calc R . . . .
H8B H 0.586511 0.363891 0.768925 0.024 Uiso 1 1 calc R . . . .
C9 C 0.48646(13) 0.33384(8) 0.65625(7) 0.0190(3) Uani 1 1 d . . . . .
C10 C 0.35370(14) 0.37097(9) 0.65320(8) 0.0240(3) Uani 1 1 d . . . . .
H10 H 0.343023 0.418224 0.687304 0.029 Uiso 1 1 calc R . . . .
C11 C 0.23767(15) 0.33941(10) 0.60086(8) 0.0286(3) Uani 1 1 d . . . . .
H11 H 0.150126 0.364401 0.600725 0.034 Uiso 1 1 calc R . . . .
C12 C 0.25300(14) 0.27023(10) 0.54862(8) 0.0279(3) Uani 1 1 d . . . . .
H12 H 0.176108 0.249253 0.512531 0.033 Uiso 1 1 calc R . . . .
C13 C 0.38315(14) 0.23278(9) 0.55060(7) 0.0239(3) Uani 1 1 d . . . . .
H13 H 0.392934 0.186645 0.515238 0.029 Uiso 1 1 calc R . . . .
C14 C 0.50120(13) 0.26250(8) 0.60459(7) 0.0189(3) Uani 1 1 d . . . . .
C15 C 0.63772(14) 0.21285(8) 0.60496(7) 0.0209(3) Uani 1 1 d . . . . .
H15A H 0.704392 0.229704 0.652175 0.025 Uiso 1 1 calc R . . . .
H15B H 0.621595 0.148162 0.607317 0.025 Uiso 1 1 calc R . . . .
C16 C 0.69982(13) 0.23357(8) 0.53246(7) 0.0191(3) Uani 1 1 d . . . . .
C17 C 0.74207(12) 0.31733(8) 0.51808(7) 0.0168(2) Uani 1 1 d . . . . .
C18 C 0.78040(13) 0.35272(8) 0.44475(7) 0.0180(3) Uani 1 1 d . . . . .
C19 C 0.90505(14) 0.39930(9) 0.44736(9) 0.0281(3) Uani 1 1 d . . . . .
H19 H 0.965091 0.408938 0.495617 0.034 Uiso 1 1 calc R . . . .
C20 C 0.93959(17) 0.43138(11) 0.37769(11) 0.0413(4) Uani 1 1 d . . . . .
H20 H 1.024218 0.460940 0.379146 0.050 Uiso 1 1 calc R . . . .
C21 C 0.8486(2) 0.41953(11) 0.30615(10) 0.0423(4) Uani 1 1 d . . . . .
H21 H 0.872442 0.440491 0.259503 0.051 Uiso 1 1 calc R . . . .
C22 C 0.72282(18) 0.37674(10) 0.30403(8) 0.0353(4) Uani 1 1 d . . . . .
H22 H 0.660503 0.370604 0.256077 0.042 Uiso 1 1 calc R . . . .
C23 C 0.68843(15) 0.34289(9) 0.37243(8) 0.0244(3) Uani 1 1 d . . . . .
H23 H 0.603593 0.313374 0.370365 0.029 Uiso 1 1 calc R . . . .
C24 C 0.79661(14) 0.05801(8) 0.53946(7) 0.0216(3) Uani 1 1 d . . . . .
C25 C 0.93802(14) 0.06448(9) 0.57197(8) 0.0256(3) Uani 1 1 d . . . . .
H25 H 0.991402 0.111190 0.556973 0.031 Uiso 1 1 calc R . . . .
C26 C 0.99863(14) 0.00068(9) 0.62693(8) 0.0265(3) Uani 1 1 d . . . . .
H26 H 1.093335 0.004983 0.648699 0.032 Uiso 1 1 calc R . . . .
C27 C 0.92068(14) -0.06995(9) 0.65037(8) 0.0240(3) Uani 1 1 d . . . . .
C28 C 0.77966(14) -0.07493(9) 0.61682(8) 0.0266(3) Uani 1 1 d . . . . .
H28 H 0.726138 -0.121663 0.631655 0.032 Uiso 1 1 calc R . . . .
C29 C 0.71679(14) -0.01163(9) 0.56161(8) 0.0253(3) Uani 1 1 d . . . . .
H29 H 0.622141 -0.015891 0.539701 0.030 Uiso 1 1 calc R . . . .
C30 C 0.98824(16) -0.13803(10) 0.71106(9) 0.0326(3) Uani 1 1 d . . . . .
H30A H 1.051576 -0.107497 0.752411 0.049 Uiso 1 1 calc GR . . . .
H30B H 1.038653 -0.181726 0.686196 0.049 Uiso 1 1 calc GR . . . .
H30C H 0.917547 -0.168257 0.733257 0.049 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.4443(10) . ?
S1 O3 1.4352(10) . ?
S1 C16 1.7660(12) . ?
S1 C24 1.7681(13) . ?
O1 C1 1.4504(14) . ?
O1 C17 1.3781(14) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.5040(17) . ?
C2 C3 1.3908(18) . ?
C2 C7 1.4080(17) . ?
C3 H3 0.9300 . ?
C3 C4 1.3879(19) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.3911(19) . ?
C6 H6 0.9300 . ?
C6 C7 1.3954(17) . ?
C7 C8 1.5201(17) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.5151(17) . ?
C9 C10 1.3982(18) . ?
C9 C14 1.4027(17) . ?
C10 H10 0.9300 . ?
C10 C11 1.385(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.387(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.379(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.4035(18) . ?
C14 C15 1.5193(17) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.5182(17) . ?
C16 C17 1.3414(17) . ?
C17 C18 1.4775(17) . ?
C18 C19 1.3903(18) . ?
C18 C23 1.3941(18) . ?
C19 H19 0.9300 . ?
C19 C20 1.388(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.383(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.374(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.377(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.3888(18) . ?
C24 C29 1.3865(18) . ?
C25 H25 0.9300 . ?
C25 C26 1.3838(19) . ?
C26 H26 0.9300 . ?
C26 C27 1.3950(19) . ?
C27 C28 1.3878(19) . ?
C27 C30 1.5064(19) . ?
C28 H28 0.9300 . ?
C28 C29 1.3881(19) . ?
C29 H29 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 C16 108.01(6) . . ?
O2 S1 C24 107.60(6) . . ?
O3 S1 O2 118.55(6) . . ?
O3 S1 C16 110.71(6) . . ?
O3 S1 C24 108.37(6) . . ?
C16 S1 C24 102.35(6) . . ?
C17 O1 C1 114.40(9) . . ?
O1 C1 H1A 109.9 . . ?
O1 C1 H1B 109.9 . . ?
O1 C1 C2 108.82(9) . . ?
H1A C1 H1B 108.3 . . ?
C2 C1 H1A 109.9 . . ?
C2 C1 H1B 109.9 . . ?
C3 C2 C1 117.37(11) . . ?
C3 C2 C7 119.50(11) . . ?
C7 C2 C1 123.11(11) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.44(13) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.41(12) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 119.91(12) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.61(13) . . ?
C7 C6 H6 119.2 . . ?
C2 C7 C8 123.54(11) . . ?
C6 C7 C2 118.12(12) . . ?
C6 C7 C8 118.31(11) . . ?
C7 C8 H8A 108.6 . . ?
C7 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 C7 114.51(10) . . ?
C9 C8 H8A 108.6 . . ?
C9 C8 H8B 108.6 . . ?
C10 C9 C8 117.48(11) . . ?
C10 C9 C14 118.52(12) . . ?
C14 C9 C8 123.99(11) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.89(13) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.48(13) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.51(13) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.1 . . ?
C12 C13 C14 121.70(13) . . ?
C14 C13 H13 119.1 . . ?
C9 C14 C13 118.85(12) . . ?
C9 C14 C15 123.78(11) . . ?
C13 C14 C15 117.34(11) . . ?
C14 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 C14 112.78(10) . . ?
C16 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C15 C16 S1 115.82(9) . . ?
C17 C16 S1 122.67(10) . . ?
C17 C16 C15 121.49(11) . . ?
O1 C17 C18 116.38(10) . . ?
C16 C17 O1 115.26(11) . . ?
C16 C17 C18 128.34(11) . . ?
C19 C18 C17 120.71(12) . . ?
C19 C18 C23 119.30(12) . . ?
C23 C18 C17 119.94(12) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.78(14) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.22(15) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 119.95(14) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.46(14) . . ?
C23 C22 H22 119.8 . . ?
C18 C23 H23 119.9 . . ?
C22 C23 C18 120.21(14) . . ?
C22 C23 H23 119.9 . . ?
C25 C24 S1 119.79(10) . . ?
C29 C24 S1 119.70(10) . . ?
C29 C24 C25 120.50(12) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.28(12) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.39(12) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 C30 120.57(12) . . ?
C28 C27 C26 118.14(12) . . ?
C28 C27 C30 121.29(13) . . ?
C27 C28 H28 119.3 . . ?
C27 C28 C29 121.40(13) . . ?
C29 C28 H28 119.3 . . ?
C24 C29 C28 119.30(12) . . ?
C24 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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 C16 C17 O1 -167.64(8) . . . . ?
S1 C16 C17 C18 13.86(19) . . . . ?
S1 C24 C25 C26 178.72(10) . . . . ?
S1 C24 C29 C28 -178.73(10) . . . . ?
O1 C1 C2 C3 128.31(12) . . . . ?
O1 C1 C2 C7 -53.25(15) . . . . ?
O1 C17 C18 C19 51.78(16) . . . . ?
O1 C17 C18 C23 -125.49(12) . . . . ?
O2 S1 C16 C15 65.27(10) . . . . ?
O2 S1 C16 C17 -116.47(11) . . . . ?
O2 S1 C24 C25 170.01(10) . . . . ?
O2 S1 C24 C29 -11.15(12) . . . . ?
O3 S1 C16 C15 -163.42(9) . . . . ?
O3 S1 C16 C17 14.84(13) . . . . ?
O3 S1 C24 C25 40.69(12) . . . . ?
O3 S1 C24 C29 -140.47(11) . . . . ?
C1 O1 C17 C16 -119.04(12) . . . . ?
C1 O1 C17 C18 59.64(13) . . . . ?
C1 C2 C3 C4 178.42(12) . . . . ?
C1 C2 C7 C6 -177.98(11) . . . . ?
C1 C2 C7 C8 3.82(19) . . . . ?
C2 C3 C4 C5 0.2(2) . . . . ?
C2 C7 C8 C9 -56.27(16) . . . . ?
C3 C2 C7 C6 0.42(18) . . . . ?
C3 C2 C7 C8 -177.78(12) . . . . ?
C3 C4 C5 C6 -0.6(2) . . . . ?
C4 C5 C6 C7 1.0(2) . . . . ?
C5 C6 C7 C2 -0.86(19) . . . . ?
C5 C6 C7 C8 177.43(12) . . . . ?
C6 C7 C8 C9 125.54(12) . . . . ?
C7 C2 C3 C4 -0.1(2) . . . . ?
C7 C8 C9 C10 -60.28(15) . . . . ?
C7 C8 C9 C14 120.31(13) . . . . ?
C8 C9 C10 C11 -179.54(12) . . . . ?
C8 C9 C14 C13 -178.98(11) . . . . ?
C8 C9 C14 C15 2.89(18) . . . . ?
C9 C10 C11 C12 -1.3(2) . . . . ?
C9 C14 C15 C16 -109.74(13) . . . . ?
C10 C9 C14 C13 1.62(17) . . . . ?
C10 C9 C14 C15 -176.51(11) . . . . ?
C10 C11 C12 C13 1.2(2) . . . . ?
C11 C12 C13 C14 0.4(2) . . . . ?
C12 C13 C14 C9 -1.78(18) . . . . ?
C12 C13 C14 C15 176.47(11) . . . . ?
C13 C14 C15 C16 72.10(14) . . . . ?
C14 C9 C10 C11 -0.10(19) . . . . ?
C14 C15 C16 S1 -117.95(10) . . . . ?
C14 C15 C16 C17 63.76(16) . . . . ?
C15 C16 C17 O1 10.53(17) . . . . ?
C15 C16 C17 C18 -167.97(12) . . . . ?
C16 S1 C24 C25 -76.32(11) . . . . ?
C16 S1 C24 C29 102.52(11) . . . . ?
C16 C17 C18 C19 -129.74(14) . . . . ?
C16 C17 C18 C23 52.99(18) . . . . ?
C17 O1 C1 C2 173.47(10) . . . . ?
C17 C18 C19 C20 179.50(13) . . . . ?
C17 C18 C23 C22 179.18(12) . . . . ?
C18 C19 C20 C21 1.9(2) . . . . ?
C19 C18 C23 C22 1.88(19) . . . . ?
C19 C20 C21 C22 0.7(2) . . . . ?
C20 C21 C22 C23 -2.1(2) . . . . ?
C21 C22 C23 C18 0.8(2) . . . . ?
C23 C18 C19 C20 -3.2(2) . . . . ?
C24 S1 C16 C15 -48.10(10) . . . . ?
C24 S1 C16 C17 130.16(11) . . . . ?
C24 C25 C26 C27 0.0(2) . . . . ?
C25 C24 C29 C28 0.1(2) . . . . ?
C25 C26 C27 C28 0.2(2) . . . . ?
C25 C26 C27 C30 -179.21(13) . . . . ?
C26 C27 C28 C29 -0.2(2) . . . . ?
C27 C28 C29 C24 0.0(2) . . . . ?
C29 C24 C25 C26 -0.11(19) . . . . ?
C30 C27 C28 C29 179.20(13) . . . . ?

_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 1.965
_oxdiff_exptl_absorpt_empirical_full_min 0.602
####################################################################### 
# 
# 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_k10906-myc-e
_database_code_depnum_ccdc_archive 'CCDC 2042102'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2020-11-03 deposited with the CCDC.	2023-01-13 downloaded from the CCDC.
;
_audit_creation_date             2020-06-04
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.24(C48 H44 O6 S2)'
_chemical_formula_sum            'C11.29 H10.35 O1.41 S0.47'
_chemical_formula_weight         183.75
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.1278(3)
_cell_length_b                   16.6555(3)
_cell_length_c                   17.1139(3)
_cell_angle_alpha                85.246(2)
_cell_angle_beta                 87.858(2)
_cell_angle_gamma                74.443(2)
_cell_volume                     3865.64(13)
_cell_formula_units_Z            17
_cell_measurement_reflns_used    26301
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.0060
_cell_measurement_theta_min      2.3780
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.190
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.56a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            84580
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.072
_diffrn_reflns_theta_min         1.996
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -57.00 -24.00   0.50   32.08    --   10.60   9.00 -68.00   66
  2  ω     14.00  50.00   0.50   32.08    --  -10.90   9.00 -68.00   72
  3  ω    -35.00 -10.00   0.50   32.08    --  -10.90  -9.00 118.00   50
  4  ω    -25.00   0.00   0.50   32.08    --  -10.90   9.00 -68.00   50
  5  ω     -5.00  21.00   0.50   32.08    --   10.60  82.00  60.00   52
  6  ω     -5.00  31.00   0.50   32.08    --   10.60  82.00  30.00   72
  7  ω     20.00 100.00   0.50   32.08    --   10.60  77.00 -90.00  160
  8  ω     -2.00  47.00   0.50   32.08    --   10.60  82.00-120.00   98
  9  ω     51.00 100.00   0.50   32.08    --   10.60  77.00  90.00   98
 10  ω     -7.00  19.00   0.50   32.08    --   10.60  77.00  90.00   52
 11  ω    -16.00  45.00   0.50   32.08    --   10.60  82.00   0.00  122
 12  ω    -14.00  11.00   0.50   32.08    --   10.60  -9.00 118.00   50
 13  ω    -15.00 100.00   0.50   32.08    --   10.60  82.00 150.00  230
 14  ω    -16.00   9.00   0.50   32.08    --   10.60  57.00   0.00   50
 15  ω     13.00  94.00   0.50   32.08    --   10.60  57.00   0.00  162
 16  ω     -3.00  42.00   0.50   32.08    --   10.60  82.00-180.00   90
 17  ω    -29.00  36.00   0.50   32.08    --   10.60 -77.00  60.00  130
 18  ω    -78.00  27.00   0.50   32.08    --   10.60 -82.00-120.00  210
 19  ω    -92.00  16.00   0.50   32.08    --  -10.90 -57.00  60.00  216
 20  ω    -45.00  12.00   0.50   32.08    --  -10.90 -82.00-180.00  114
 21  ω    -25.00  11.00   0.50   32.08    --  -10.90 -82.00 -30.00   72
 22  ω    -98.00 -44.00   0.50   32.08    --  -10.90 -82.00  90.00  108
 23  ω    -31.00   8.00   0.50   32.08    --  -10.90 -77.00-150.00   78
 24  ω    -91.00 -54.00   0.50   32.08    --  -10.90 -77.00-150.00   74
 25  ω    -22.00   9.00   0.50   32.08    --  -10.90 -82.00  90.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0125196000
_diffrn_orient_matrix_UB_12      -0.0386386000
_diffrn_orient_matrix_UB_13      0.0043512000
_diffrn_orient_matrix_UB_21      0.0505644000
_diffrn_orient_matrix_UB_22      -0.0216729000
_diffrn_orient_matrix_UB_23      0.0018552000
_diffrn_orient_matrix_UB_31      -0.0017798000
_diffrn_orient_matrix_UB_32      0.0016646000
_diffrn_orient_matrix_UB_33      0.0413243000
_diffrn_oxdiff_digest_frames     
;
0103b983f9340122ea034fa27b8441d652000254c48
;
_diffrn_oxdiff_digest_hkl        
;
0136f10d0ad3ae045de8c5cba7b05d253820fc
;
_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                12257
_reflns_number_total             16148
_reflns_odcompleteness_completeness 99.31
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.173
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1017
_refine_ls_number_reflns         16148
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0579
_refine_ls_restrained_S_all      1.060
_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)+(0.0913P)²+1.3475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1527
_refine_ls_wR_factor_ref         0.1630
_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 Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C8(H8A,H8B), C25(H25A,H25B), C32(H32A,H32B), C49(H49A,H49B),
 C56(H56A,H56B), C73(H73A,H73B), C80(H80A,H80B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C14(H14), C15(H15),
 C19(H19), C20(H20), C22(H22), C23(H23), C27(H27), C28(H28), C29(H29), C30(H30),
  C35(H35), C36(H36), C38(H38), C39(H39), C43(H43), C44(H44), C46(H46),
 C47(H47), C51(H51), C52(H52), C53(H53), C54(H54), C59(H59), C60(H60), C62(H62),
  C63(H63), C67(H67), C68(H68), C70(H70), C71(H71), C75(H75), C76(H76),
 C77(H77), C78(H78), C83(H83), C84(H84), C86(H86), C87(H87), C91(H91), C92(H92),
  C94(H94), C95(H95)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C24(H24A,H24B,H24C), C40(H40A,H40B,H40C), C48(H48A,H48B,
 H48C), C64(H64A,H64B,H64C), C72(H72A,H72B,H72C), C88(H88A,H88B,H88C), C96(H96A,
 H96B,H96C)
;
_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 0.20836(4) 0.87877(3) 1.05576(3) 0.01931(13) Uani 1 1 d . . . . .
S2 S 0.70691(4) 0.49498(3) 0.93563(3) 0.02081(14) Uani 1 1 d . . . . .
O1 O 0.37406(11) 0.86898(9) 0.86385(9) 0.0253(4) Uani 1 1 d . . . . .
O2 O 0.54770(11) 0.70184(9) 0.82695(9) 0.0260(4) Uani 1 1 d . . . . .
O3 O 0.24664(12) 0.83232(10) 1.12784(9) 0.0304(4) Uani 1 1 d . . . . .
O4 O 0.16292(11) 0.96681(9) 1.05795(9) 0.0223(3) Uani 1 1 d . . . . .
O5 O 0.66004(12) 0.45559(10) 0.99859(9) 0.0294(4) Uani 1 1 d . . . . .
O6 O 0.80453(11) 0.50196(10) 0.94958(9) 0.0271(4) Uani 1 1 d . . . . .
C1 C 0.40548(16) 0.92324(14) 0.80342(13) 0.0241(5) Uani 1 1 d . . . . .
H1A H 0.371036 0.981115 0.809991 0.029 Uiso 1 1 calc R . . . .
H1B H 0.390639 0.909685 0.752015 0.029 Uiso 1 1 calc R . . . .
C2 C 0.51440(16) 0.91076(13) 0.81029(12) 0.0194(5) Uani 1 1 d . . . . .
C3 C 0.54832(18) 0.97558(14) 0.83488(13) 0.0278(5) Uani 1 1 d . . . . .
H3 H 0.503060 1.024872 0.847256 0.033 Uiso 1 1 calc R . . . .
C4 C 0.64712(19) 0.96858(15) 0.84133(14) 0.0307(6) Uani 1 1 d . . . . .
H4 H 0.668215 1.012075 0.859082 0.037 Uiso 1 1 calc R . . . .
C5 C 0.71430(18) 0.89647(15) 0.82121(15) 0.0303(6) Uani 1 1 d . . . . .
H5 H 0.781233 0.891370 0.824606 0.036 Uiso 1 1 calc R . . . .
C6 C 0.68247(17) 0.83188(14) 0.79606(15) 0.0295(5) Uani 1 1 d . . . . .
H6 H 0.728537 0.783508 0.782507 0.035 Uiso 1 1 calc R . . . .
C7 C 0.58286(16) 0.83740(13) 0.79046(12) 0.0196(5) Uani 1 1 d . . . . .
C8 C 0.55149(18) 0.76470(13) 0.76320(14) 0.0263(5) Uani 1 1 d . . . . .
H8A H 0.487074 0.785208 0.739948 0.032 Uiso 1 1 calc R . . . .
H8B H 0.597222 0.738998 0.723014 0.032 Uiso 1 1 calc R . . . .
C9 C 0.30009(15) 0.90215(12) 0.91499(13) 0.0191(5) Uani 1 1 d . . . . .
C10 C 0.22095(15) 0.97376(12) 0.88112(13) 0.0182(4) Uani 1 1 d . . . . .
C11 C 0.17699(16) 0.96250(13) 0.81262(13) 0.0221(5) Uani 1 1 d . . . . .
H11 H 0.196991 0.911416 0.790398 0.027 Uiso 1 1 calc R . . . .
C12 C 0.10424(16) 1.02632(14) 0.77758(13) 0.0244(5) Uani 1 1 d . . . . .
H12 H 0.075264 1.017589 0.732245 0.029 Uiso 1 1 calc R . . . .
C13 C 0.07349(17) 1.10387(14) 0.80924(13) 0.0241(5) Uani 1 1 d . . . . .
C14 C 0.11984(17) 1.11552(13) 0.87588(13) 0.0239(5) Uani 1 1 d . . . . .
H14 H 0.101649 1.167313 0.896883 0.029 Uiso 1 1 calc R . . . .
C15 C 0.19254(16) 1.05166(12) 0.91170(13) 0.0202(5) Uani 1 1 d . . . . .
H15 H 0.222516 1.060845 0.956345 0.024 Uiso 1 1 calc R . . . .
C16 C -0.00777(19) 1.17326(16) 0.77269(15) 0.0375(6) Uani 1 1 d . . . . .
H16A H -0.068698 1.173570 0.799617 0.056 Uiso 1 1 calc GR . . . .
H16B H -0.013142 1.164581 0.718458 0.056 Uiso 1 1 calc GR . . . .
H16C H 0.006715 1.225869 0.776707 0.056 Uiso 1 1 calc GR . . . .
C17 C 0.30487(15) 0.85841(12) 0.98555(13) 0.0199(5) Uani 1 1 d . . . . .
C18 C 0.12221(15) 0.83257(13) 1.01879(12) 0.0177(4) Uani 1 1 d . . . . .
C19 C 0.13582(17) 0.74659(13) 1.03254(13) 0.0228(5) Uani 1 1 d . . . . .
H19 H 0.187546 0.714654 1.063122 0.027 Uiso 1 1 calc R . . . .
C20 C 0.07195(17) 0.70947(13) 1.00042(14) 0.0257(5) Uani 1 1 d . . . . .
H20 H 0.081447 0.652031 1.009246 0.031 Uiso 1 1 calc R . . . .
C21 C -0.00664(16) 0.75593(13) 0.95495(13) 0.0219(5) Uani 1 1 d . . . . .
C22 C -0.01902(16) 0.84206(13) 0.94246(13) 0.0203(5) Uani 1 1 d . . . . .
H22 H -0.071357 0.874241 0.912626 0.024 Uiso 1 1 calc R . . . .
C23 C 0.04492(16) 0.88037(13) 0.97353(12) 0.0204(5) Uani 1 1 d . . . . .
H23 H 0.036199 0.937676 0.964170 0.024 Uiso 1 1 calc R . . . .
C24 C -0.07472(18) 0.71449(15) 0.91940(15) 0.0312(6) Uani 1 1 d . . . . .
H24A H -0.136979 0.754428 0.909877 0.047 Uiso 1 1 calc GR . . . .
H24B H -0.083857 0.669242 0.954762 0.047 Uiso 1 1 calc GR . . . .
H24C H -0.046983 0.693234 0.870773 0.047 Uiso 1 1 calc GR . . . .
C25 C 0.38400(16) 0.77700(13) 0.99941(15) 0.0255(5) Uani 1 1 d . . . . .
H25A H 0.366053 0.747067 1.046220 0.031 Uiso 1 1 calc R . . . .
H25B H 0.383998 0.743341 0.955792 0.031 Uiso 1 1 calc R . . . .
C26 C 0.48759(15) 0.78342(12) 1.00884(12) 0.0172(4) Uani 1 1 d . . . . .
C27 C 0.50594(17) 0.85848(13) 1.02643(13) 0.0240(5) Uani 1 1 d . . . . .
H27 H 0.453282 0.905249 1.031880 0.029 Uiso 1 1 calc R . . . .
C28 C 0.60045(17) 0.86473(14) 1.03590(13) 0.0256(5) Uani 1 1 d . . . . .
H28 H 0.610855 0.915234 1.047510 0.031 Uiso 1 1 calc R . . . .
C29 C 0.67956(17) 0.79550(14) 1.02804(13) 0.0237(5) Uani 1 1 d . . . . .
H29 H 0.743333 0.798584 1.035464 0.028 Uiso 1 1 calc R . . . .
C30 C 0.66203(16) 0.72172(13) 1.00896(13) 0.0221(5) Uani 1 1 d . . . . .
H30 H 0.715184 0.675502 1.002815 0.027 Uiso 1 1 calc R . . . .
C31 C 0.56791(15) 0.71429(12) 0.99867(12) 0.0162(4) Uani 1 1 d . . . . .
C32 C 0.55583(17) 0.63039(13) 0.97799(13) 0.0232(5) Uani 1 1 d . . . . .
H32A H 0.567456 0.591446 1.024212 0.028 Uiso 1 1 calc R . . . .
H32B H 0.488845 0.637498 0.961743 0.028 Uiso 1 1 calc R . . . .
C33 C 0.62624(16) 0.59414(12) 0.91272(13) 0.0195(5) Uani 1 1 d . . . . .
C34 C 0.71367(16) 0.43744(12) 0.85256(12) 0.0183(4) Uani 1 1 d . . . . .
C35 C 0.80248(16) 0.41221(12) 0.81233(12) 0.0196(5) Uani 1 1 d . . . . .
H35 H 0.858318 0.424741 0.829233 0.024 Uiso 1 1 calc R . . . .
C36 C 0.80664(17) 0.36812(12) 0.74670(13) 0.0224(5) Uani 1 1 d . . . . .
H36 H 0.865862 0.351159 0.719337 0.027 Uiso 1 1 calc R . . . .
C37 C 0.72393(18) 0.34875(13) 0.72094(13) 0.0244(5) Uani 1 1 d . . . . .
C38 C 0.63613(19) 0.37311(14) 0.76329(15) 0.0297(6) Uani 1 1 d . . . . .
H38 H 0.580633 0.359533 0.747053 0.036 Uiso 1 1 calc R . . . .
C39 C 0.63024(17) 0.41742(14) 0.82946(14) 0.0259(5) Uani 1 1 d . . . . .
H39 H 0.571530 0.433322 0.857683 0.031 Uiso 1 1 calc R . . . .
C40 C 0.7291(2) 0.30411(15) 0.64687(15) 0.0357(6) Uani 1 1 d . . . . .
H40A H 0.794862 0.270259 0.639024 0.054 Uiso 1 1 calc GR . . . .
H40B H 0.710963 0.344513 0.602943 0.054 Uiso 1 1 calc GR . . . .
H40C H 0.684706 0.269199 0.651589 0.054 Uiso 1 1 calc GR . . . .
C41 C 0.62570(16) 0.63381(12) 0.84069(13) 0.0199(5) Uani 1 1 d . . . . .
C42 C 0.70121(16) 0.60984(12) 0.77788(12) 0.0189(5) Uani 1 1 d . . . . .
C43 C 0.79736(17) 0.61225(12) 0.79085(13) 0.0216(5) Uani 1 1 d . . . . .
H43 H 0.813062 0.628548 0.838308 0.026 Uiso 1 1 calc R . . . .
C44 C 0.86977(18) 0.59048(13) 0.73336(13) 0.0247(5) Uani 1 1 d . . . . .
H44 H 0.933231 0.593243 0.742602 0.030 Uiso 1 1 calc R . . . .
C45 C 0.84896(18) 0.56455(13) 0.66204(13) 0.0251(5) Uani 1 1 d . . . . .
C46 C 0.75282(18) 0.56244(13) 0.64950(13) 0.0252(5) Uani 1 1 d . . . . .
H46 H 0.737508 0.545088 0.602413 0.030 Uiso 1 1 calc R . . . .
C47 C 0.67944(17) 0.58567(12) 0.70582(13) 0.0212(5) Uani 1 1 d . . . . .
H47 H 0.615421 0.585172 0.695567 0.025 Uiso 1 1 calc R . . . .
C48 C 0.9296(2) 0.53872(18) 0.60126(15) 0.0400(7) Uani 1 1 d . . . . .
H48A H 0.983317 0.496306 0.624563 0.060 Uiso 1 1 calc GR . . . .
H48B H 0.952192 0.586332 0.582183 0.060 Uiso 1 1 calc GR . . . .
H48C H 0.904640 0.517135 0.558464 0.060 Uiso 1 1 calc GR . . . .
S3 S 0.69871(4) 0.51936(3) 0.42727(3) 0.02399(14) Uani 1 1 d . . . . .
S4 S 0.20126(4) 0.87960(3) 0.57069(3) 0.01714(13) Uani 1 1 d . . . . .
O7 O 0.38604(11) 0.84918(9) 0.39133(9) 0.0213(3) Uani 1 1 d . . . . .
O8 O 0.55192(11) 0.70821(9) 0.28471(9) 0.0248(4) Uani 1 1 d . . . . .
O9 O 0.22888(12) 0.83805(9) 0.64736(8) 0.0246(4) Uani 1 1 d . . . . .
O10 O 0.15733(11) 0.96842(8) 0.56580(9) 0.0212(3) Uani 1 1 d . . . . .
O11 O 0.64669(13) 0.48902(10) 0.49237(9) 0.0336(4) Uani 1 1 d . . . . .
O12 O 0.79488(12) 0.52942(10) 0.44182(9) 0.0316(4) Uani 1 1 d . . . . .
C49 C 0.41686(16) 0.89266(14) 0.32209(13) 0.0228(5) Uani 1 1 d . . . . .
H49A H 0.377822 0.950388 0.317712 0.027 Uiso 1 1 calc R . . . .
H49B H 0.406511 0.866666 0.275627 0.027 Uiso 1 1 calc R . . . .
C50 C 0.52376(16) 0.88954(12) 0.32755(12) 0.0186(5) Uani 1 1 d . . . . .
C51 C 0.55034(18) 0.94214(13) 0.37689(14) 0.0279(5) Uani 1 1 d . . . . .
H51 H 0.502503 0.974947 0.408151 0.034 Uiso 1 1 calc R . . . .
C52 C 0.6460(2) 0.94641(15) 0.38020(16) 0.0354(6) Uani 1 1 d . . . . .
H52 H 0.662491 0.981476 0.413794 0.042 Uiso 1 1 calc R . . . .
C53 C 0.71723(19) 0.89863(16) 0.33364(16) 0.0364(6) Uani 1 1 d . . . . .
H53 H 0.781426 0.903088 0.334127 0.044 Uiso 1 1 calc R . . . .
C54 C 0.69320(17) 0.84413(14) 0.28625(14) 0.0298(6) Uani 1 1 d . . . . .
H54 H 0.741972 0.810874 0.256048 0.036 Uiso 1 1 calc R . . . .
C55 C 0.59699(16) 0.83821(13) 0.28301(12) 0.0209(5) Uani 1 1 d . . . . .
C56 C 0.57504(19) 0.77511(13) 0.23360(13) 0.0279(5) Uani 1 1 d . . . . .
H56A H 0.519791 0.801733 0.200063 0.033 Uiso 1 1 calc R . . . .
H56B H 0.631509 0.752302 0.200506 0.033 Uiso 1 1 calc R . . . .
C57 C 0.30849(15) 0.88897(12) 0.43603(12) 0.0159(4) Uani 1 1 d . . . . .
C58 C 0.23372(15) 0.95948(12) 0.39606(12) 0.0175(4) Uani 1 1 d . . . . .
C59 C 0.18976(16) 0.94416(14) 0.32855(13) 0.0222(5) Uani 1 1 d . . . . .
H59 H 0.207413 0.890906 0.310539 0.027 Uiso 1 1 calc R . . . .
C60 C 0.12053(17) 1.00737(15) 0.28859(13) 0.0258(5) Uani 1 1 d . . . . .
H60 H 0.092166 0.996230 0.243955 0.031 Uiso 1 1 calc R . . . .
C61 C 0.09280(17) 1.08773(14) 0.31457(13) 0.0248(5) Uani 1 1 d . . . . .
C62 C 0.13819(17) 1.10300(13) 0.37978(13) 0.0250(5) Uani 1 1 d . . . . .
H62 H 0.121458 1.156603 0.397002 0.030 Uiso 1 1 calc R . . . .
C63 C 0.20789(17) 1.04043(13) 0.42001(13) 0.0216(5) Uani 1 1 d . . . . .
H63 H 0.237748 1.052544 0.463437 0.026 Uiso 1 1 calc R . . . .
C64 C 0.01510(19) 1.15678(16) 0.27262(15) 0.0379(6) Uani 1 1 d . . . . .
H64A H 0.034020 1.208138 0.270761 0.057 Uiso 1 1 calc GR . . . .
H64B H -0.046562 1.163354 0.300272 0.057 Uiso 1 1 calc GR . . . .
H64C H 0.008543 1.142673 0.220193 0.057 Uiso 1 1 calc GR . . . .
C65 C 0.30600(15) 0.85213(12) 0.50924(12) 0.0172(4) Uani 1 1 d . . . . .
C66 C 0.11913(16) 0.83175(12) 0.52937(12) 0.0176(4) Uani 1 1 d . . . . .
C67 C 0.13387(17) 0.74556(13) 0.54385(13) 0.0230(5) Uani 1 1 d . . . . .
H67 H 0.183596 0.714725 0.576887 0.028 Uiso 1 1 calc R . . . .
C68 C 0.07386(18) 0.70684(13) 0.50861(14) 0.0265(5) Uani 1 1 d . . . . .
H68 H 0.083884 0.649376 0.517853 0.032 Uiso 1 1 calc R . . . .
C69 C -0.00196(17) 0.75210(13) 0.45915(13) 0.0227(5) Uani 1 1 d . . . . .
C70 C -0.01491(17) 0.83811(13) 0.44644(13) 0.0229(5) Uani 1 1 d . . . . .
H70 H -0.065450 0.869396 0.414366 0.027 Uiso 1 1 calc R . . . .
C71 C 0.04554(16) 0.87816(13) 0.48036(12) 0.0202(5) Uani 1 1 d . . . . .
H71 H 0.036741 0.935406 0.470294 0.024 Uiso 1 1 calc R . . . .
C72 C -0.06645(19) 0.70957(15) 0.41996(15) 0.0331(6) Uani 1 1 d . . . . .
H72A H -0.076800 0.664033 0.454326 0.050 Uiso 1 1 calc GR . . . .
H72B H -0.035276 0.688571 0.372217 0.050 Uiso 1 1 calc GR . . . .
H72C H -0.128536 0.748889 0.408257 0.050 Uiso 1 1 calc GR . . . .
C73 C 0.38187(16) 0.77136(12) 0.53556(13) 0.0207(5) Uani 1 1 d . . . . .
H73A H 0.365473 0.754229 0.588769 0.025 Uiso 1 1 calc R . . . .
H73B H 0.376876 0.728181 0.502457 0.025 Uiso 1 1 calc R . . . .
C74 C 0.48755(16) 0.77629(12) 0.53332(12) 0.0180(4) Uani 1 1 d . . . . .
C75 C 0.51266(17) 0.83491(13) 0.57621(13) 0.0238(5) Uani 1 1 d . . . . .
H75 H 0.463506 0.871603 0.603240 0.029 Uiso 1 1 calc R . . . .
C76 C 0.60838(18) 0.84021(13) 0.57983(13) 0.0268(5) Uani 1 1 d . . . . .
H76 H 0.623345 0.879668 0.609121 0.032 Uiso 1 1 calc R . . . .
C77 C 0.68181(17) 0.78592(13) 0.53920(13) 0.0240(5) Uani 1 1 d . . . . .
H77 H 0.746469 0.789051 0.540549 0.029 Uiso 1 1 calc R . . . .
C78 C 0.65821(16) 0.72722(13) 0.49674(13) 0.0214(5) Uani 1 1 d . . . . .
H78 H 0.708009 0.690635 0.470182 0.026 Uiso 1 1 calc R . . . .
C79 C 0.56221(16) 0.72102(12) 0.49240(12) 0.0173(4) Uani 1 1 d . . . . .
C80 C 0.53657(16) 0.65782(13) 0.44360(13) 0.0230(5) Uani 1 1 d . . . . .
H80A H 0.518540 0.615366 0.478722 0.028 Uiso 1 1 calc R . . . .
H80B H 0.479552 0.685975 0.412457 0.028 Uiso 1 1 calc R . . . .
C81 C 0.61805(16) 0.61554(13) 0.38956(13) 0.0209(5) Uani 1 1 d . . . . .
C82 C 0.71231(17) 0.45007(12) 0.35222(12) 0.0211(5) Uani 1 1 d . . . . .
C83 C 0.80340(17) 0.42020(13) 0.31701(13) 0.0233(5) Uani 1 1 d . . . . .
H83 H 0.857695 0.435762 0.333039 0.028 Uiso 1 1 calc R . . . .
C84 C 0.81271(18) 0.36679(13) 0.25753(13) 0.0248(5) Uani 1 1 d . . . . .
H84 H 0.873859 0.346192 0.233941 0.030 Uiso 1 1 calc R . . . .
C85 C 0.73211(19) 0.34360(13) 0.23268(13) 0.0265(5) Uani 1 1 d . . . . .
C86 C 0.6413(2) 0.37407(14) 0.26932(15) 0.0311(6) Uani 1 1 d . . . . .
H86 H 0.586887 0.358783 0.253182 0.037 Uiso 1 1 calc R . . . .
C87 C 0.63072(18) 0.42707(14) 0.32971(14) 0.0273(5) Uani 1 1 d . . . . .
H87 H 0.570093 0.446626 0.354440 0.033 Uiso 1 1 calc R . . . .
C88 C 0.7423(2) 0.28855(16) 0.16552(15) 0.0410(7) Uani 1 1 d . . . . .
H88A H 0.697261 0.254419 0.173320 0.061 Uiso 1 1 calc GR . . . .
H88B H 0.808315 0.253403 0.163253 0.061 Uiso 1 1 calc GR . . . .
H88C H 0.727918 0.322782 0.117236 0.061 Uiso 1 1 calc GR . . . .
C89 C 0.62856(16) 0.64542(12) 0.31510(13) 0.0195(5) Uani 1 1 d . . . . .
C90 C 0.71164(16) 0.61376(12) 0.26100(12) 0.0194(5) Uani 1 1 d . . . . .
C91 C 0.80513(16) 0.62000(13) 0.27645(13) 0.0225(5) Uani 1 1 d . . . . .
H91 H 0.816066 0.642726 0.322032 0.027 Uiso 1 1 calc R . . . .
C92 C 0.88214(17) 0.59253(13) 0.22426(14) 0.0248(5) Uani 1 1 d . . . . .
H92 H 0.944183 0.597830 0.234846 0.030 Uiso 1 1 calc R . . . .
C93 C 0.86804(17) 0.55702(13) 0.15607(13) 0.0234(5) Uani 1 1 d . . . . .
C94 C 0.77425(17) 0.55032(13) 0.14176(13) 0.0234(5) Uani 1 1 d . . . . .
H94 H 0.763799 0.525457 0.097330 0.028 Uiso 1 1 calc R . . . .
C95 C 0.69622(17) 0.57992(13) 0.19231(12) 0.0205(5) Uani 1 1 d . . . . .
H95 H 0.633493 0.577220 0.180445 0.025 Uiso 1 1 calc R . . . .
C96 C 0.95126(18) 0.52648(17) 0.09971(14) 0.0340(6) Uani 1 1 d . . . . .
H96A H 1.004042 0.486760 0.126975 0.051 Uiso 1 1 calc GR . . . .
H96B H 0.973983 0.572870 0.077323 0.051 Uiso 1 1 calc GR . . . .
H96C H 0.929061 0.500247 0.058741 0.051 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O3 1.4423(16) . ?
S1 O4 1.4374(15) . ?
S1 C17 1.765(2) . ?
S1 C18 1.765(2) . ?
S2 O5 1.4465(16) . ?
S2 O6 1.4449(16) . ?
S2 C33 1.760(2) . ?
S2 C34 1.765(2) . ?
O1 C1 1.452(3) . ?
O1 C9 1.366(2) . ?
O2 C8 1.458(3) . ?
O2 C41 1.363(2) . ?
C1 C2 1.504(3) . ?
C2 C3 1.393(3) . ?
C2 C7 1.398(3) . ?
C3 C4 1.377(3) . ?
C4 C5 1.376(3) . ?
C5 C6 1.377(3) . ?
C6 C7 1.392(3) . ?
C7 C8 1.509(3) . ?
C9 C10 1.492(3) . ?
C9 C17 1.352(3) . ?
C10 C11 1.396(3) . ?
C10 C15 1.391(3) . ?
C11 C12 1.379(3) . ?
C12 C13 1.396(3) . ?
C13 C14 1.388(3) . ?
C13 C16 1.506(3) . ?
C14 C15 1.384(3) . ?
C17 C25 1.516(3) . ?
C18 C19 1.394(3) . ?
C18 C23 1.386(3) . ?
C19 C20 1.375(3) . ?
C20 C21 1.393(3) . ?
C21 C22 1.397(3) . ?
C21 C24 1.497(3) . ?
C22 C23 1.381(3) . ?
C25 C26 1.511(3) . ?
C26 C27 1.401(3) . ?
C26 C31 1.400(3) . ?
C27 C28 1.383(3) . ?
C28 C29 1.386(3) . ?
C29 C30 1.384(3) . ?
C30 C31 1.387(3) . ?
C31 C32 1.524(3) . ?
C32 C33 1.519(3) . ?
C33 C41 1.349(3) . ?
C34 C35 1.388(3) . ?
C34 C39 1.387(3) . ?
C35 C36 1.383(3) . ?
C36 C37 1.389(3) . ?
C37 C38 1.393(3) . ?
C37 C40 1.512(3) . ?
C38 C39 1.390(3) . ?
C41 C42 1.487(3) . ?
C42 C43 1.396(3) . ?
C42 C47 1.398(3) . ?
C43 C44 1.390(3) . ?
C44 C45 1.395(3) . ?
C45 C46 1.393(3) . ?
C45 C48 1.513(3) . ?
C46 C47 1.388(3) . ?
S3 O11 1.4427(17) . ?
S3 O12 1.4459(17) . ?
S3 C81 1.785(2) . ?
S3 C82 1.768(2) . ?
S4 O9 1.4477(15) . ?
S4 O10 1.4393(14) . ?
S4 C65 1.762(2) . ?
S4 C66 1.770(2) . ?
O7 C49 1.451(2) . ?
O7 C57 1.362(2) . ?
O8 C56 1.458(3) . ?
O8 C89 1.372(2) . ?
C49 C50 1.503(3) . ?
C50 C51 1.394(3) . ?
C50 C55 1.399(3) . ?
C51 C52 1.375(3) . ?
C52 C53 1.377(4) . ?
C53 C54 1.380(4) . ?
C54 C55 1.392(3) . ?
C55 C56 1.503(3) . ?
C57 C58 1.489(3) . ?
C57 C65 1.352(3) . ?
C58 C59 1.405(3) . ?
C58 C63 1.391(3) . ?
C59 C60 1.382(3) . ?
C60 C61 1.395(3) . ?
C61 C62 1.382(3) . ?
C61 C64 1.513(3) . ?
C62 C63 1.382(3) . ?
C65 C73 1.524(3) . ?
C66 C67 1.396(3) . ?
C66 C71 1.381(3) . ?
C67 C68 1.376(3) . ?
C68 C69 1.400(3) . ?
C69 C70 1.394(3) . ?
C69 C72 1.501(3) . ?
C70 C71 1.385(3) . ?
C73 C74 1.516(3) . ?
C74 C75 1.394(3) . ?
C74 C79 1.408(3) . ?
C75 C76 1.383(3) . ?
C76 C77 1.387(3) . ?
C77 C78 1.381(3) . ?
C78 C79 1.393(3) . ?
C79 C80 1.520(3) . ?
C80 C81 1.507(3) . ?
C81 C89 1.347(3) . ?
C82 C83 1.384(3) . ?
C82 C87 1.385(3) . ?
C83 C84 1.386(3) . ?
C84 C85 1.388(3) . ?
C85 C86 1.393(3) . ?
C85 C88 1.508(3) . ?
C86 C87 1.392(3) . ?
C89 C90 1.477(3) . ?
C90 C91 1.389(3) . ?
C90 C95 1.394(3) . ?
C91 C92 1.385(3) . ?
C92 C93 1.395(3) . ?
C93 C94 1.391(3) . ?
C93 C96 1.499(3) . ?
C94 C95 1.384(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 S1 C17 106.75(10) . . ?
O3 S1 C18 108.54(10) . . ?
O4 S1 O3 117.93(10) . . ?
O4 S1 C17 111.73(9) . . ?
O4 S1 C18 107.98(10) . . ?
C18 S1 C17 102.84(10) . . ?
O5 S2 C33 106.23(10) . . ?
O5 S2 C34 107.84(10) . . ?
O6 S2 O5 116.99(10) . . ?
O6 S2 C33 110.72(10) . . ?
O6 S2 C34 107.70(10) . . ?
C33 S2 C34 106.91(10) . . ?
C9 O1 C1 119.75(16) . . ?
C41 O2 C8 120.62(18) . . ?
O1 C1 C2 108.43(17) . . ?
C3 C2 C1 118.8(2) . . ?
C3 C2 C7 118.8(2) . . ?
C7 C2 C1 122.28(19) . . ?
C4 C3 C2 121.7(2) . . ?
C5 C4 C3 119.2(2) . . ?
C4 C5 C6 120.0(2) . . ?
C5 C6 C7 121.4(2) . . ?
C2 C7 C8 121.8(2) . . ?
C6 C7 C2 118.7(2) . . ?
C6 C7 C8 119.5(2) . . ?
O2 C8 C7 112.39(18) . . ?
O1 C9 C10 115.15(18) . . ?
C17 C9 O1 114.15(18) . . ?
C17 C9 C10 130.19(19) . . ?
C11 C10 C9 117.55(18) . . ?
C15 C10 C9 123.7(2) . . ?
C15 C10 C11 118.7(2) . . ?
C12 C11 C10 120.7(2) . . ?
C11 C12 C13 120.9(2) . . ?
C12 C13 C16 121.3(2) . . ?
C14 C13 C12 118.1(2) . . ?
C14 C13 C16 120.6(2) . . ?
C15 C14 C13 121.4(2) . . ?
C14 C15 C10 120.2(2) . . ?
C9 C17 S1 122.65(16) . . ?
C9 C17 C25 119.5(2) . . ?
C25 C17 S1 116.45(16) . . ?
C19 C18 S1 118.98(17) . . ?
C23 C18 S1 120.48(16) . . ?
C23 C18 C19 120.5(2) . . ?
C20 C19 C18 119.3(2) . . ?
C19 C20 C21 121.5(2) . . ?
C20 C21 C22 118.0(2) . . ?
C20 C21 C24 120.93(19) . . ?
C22 C21 C24 121.0(2) . . ?
C23 C22 C21 121.3(2) . . ?
C22 C23 C18 119.35(19) . . ?
C26 C25 C17 116.80(17) . . ?
C27 C26 C25 121.21(18) . . ?
C31 C26 C25 120.39(18) . . ?
C31 C26 C27 118.4(2) . . ?
C28 C27 C26 121.6(2) . . ?
C27 C28 C29 119.8(2) . . ?
C30 C29 C28 118.8(2) . . ?
C29 C30 C31 122.3(2) . . ?
C26 C31 C32 122.43(19) . . ?
C30 C31 C26 119.05(19) . . ?
C30 C31 C32 118.52(18) . . ?
C33 C32 C31 111.94(17) . . ?
C32 C33 S2 115.90(15) . . ?
C41 C33 S2 121.51(16) . . ?
C41 C33 C32 122.56(19) . . ?
C35 C34 S2 119.43(17) . . ?
C39 C34 S2 119.22(17) . . ?
C39 C34 C35 121.4(2) . . ?
C36 C35 C34 118.9(2) . . ?
C35 C36 C37 121.1(2) . . ?
C36 C37 C38 118.9(2) . . ?
C36 C37 C40 120.2(2) . . ?
C38 C37 C40 120.9(2) . . ?
C39 C38 C37 121.0(2) . . ?
C34 C39 C38 118.7(2) . . ?
O2 C41 C42 119.28(19) . . ?
C33 C41 O2 114.81(19) . . ?
C33 C41 C42 125.91(19) . . ?
C43 C42 C41 118.93(19) . . ?
C43 C42 C47 118.6(2) . . ?
C47 C42 C41 122.5(2) . . ?
C44 C43 C42 120.5(2) . . ?
C43 C44 C45 121.2(2) . . ?
C44 C45 C48 120.2(2) . . ?
C46 C45 C44 118.0(2) . . ?
C46 C45 C48 121.8(2) . . ?
C47 C46 C45 121.4(2) . . ?
C46 C47 C42 120.4(2) . . ?
O11 S3 O12 117.65(10) . . ?
O11 S3 C81 105.94(10) . . ?
O11 S3 C82 108.21(10) . . ?
O12 S3 C81 111.06(10) . . ?
O12 S3 C82 107.51(10) . . ?
C82 S3 C81 105.85(10) . . ?
O9 S4 C65 106.88(10) . . ?
O9 S4 C66 108.44(9) . . ?
O10 S4 O9 117.80(9) . . ?
O10 S4 C65 111.99(9) . . ?
O10 S4 C66 108.03(10) . . ?
C65 S4 C66 102.58(10) . . ?
C57 O7 C49 120.28(16) . . ?
C89 O8 C56 118.03(17) . . ?
O7 C49 C50 109.88(17) . . ?
C51 C50 C49 118.6(2) . . ?
C51 C50 C55 118.8(2) . . ?
C55 C50 C49 122.6(2) . . ?
C52 C51 C50 121.2(2) . . ?
C51 C52 C53 119.8(2) . . ?
C52 C53 C54 119.9(2) . . ?
C53 C54 C55 121.0(2) . . ?
C50 C55 C56 121.7(2) . . ?
C54 C55 C50 119.2(2) . . ?
C54 C55 C56 119.1(2) . . ?
O8 C56 C55 109.18(17) . . ?
O7 C57 C58 116.77(17) . . ?
C65 C57 O7 113.75(18) . . ?
C65 C57 C58 129.08(19) . . ?
C59 C58 C57 118.15(18) . . ?
C63 C58 C57 123.65(19) . . ?
C63 C58 C59 118.2(2) . . ?
C60 C59 C58 120.7(2) . . ?
C59 C60 C61 120.6(2) . . ?
C60 C61 C64 121.1(2) . . ?
C62 C61 C60 118.4(2) . . ?
C62 C61 C64 120.5(2) . . ?
C61 C62 C63 121.5(2) . . ?
C62 C63 C58 120.5(2) . . ?
C57 C65 S4 121.69(16) . . ?
C57 C65 C73 121.45(18) . . ?
C73 C65 S4 115.24(15) . . ?
C67 C66 S4 118.54(17) . . ?
C71 C66 S4 120.44(16) . . ?
C71 C66 C67 120.9(2) . . ?
C68 C67 C66 119.1(2) . . ?
C67 C68 C69 121.4(2) . . ?
C68 C69 C72 121.3(2) . . ?
C70 C69 C68 117.8(2) . . ?
C70 C69 C72 120.8(2) . . ?
C71 C70 C69 121.7(2) . . ?
C66 C71 C70 118.96(19) . . ?
C74 C73 C65 115.32(17) . . ?
C75 C74 C73 118.95(19) . . ?
C75 C74 C79 118.7(2) . . ?
C79 C74 C73 122.24(18) . . ?
C76 C75 C74 122.0(2) . . ?
C75 C76 C77 119.1(2) . . ?
C78 C77 C76 119.5(2) . . ?
C77 C78 C79 122.1(2) . . ?
C74 C79 C80 119.86(19) . . ?
C78 C79 C74 118.44(19) . . ?
C78 C79 C80 121.69(19) . . ?
C81 C80 C79 114.41(18) . . ?
C80 C81 S3 116.66(16) . . ?
C89 C81 S3 120.42(16) . . ?
C89 C81 C80 122.9(2) . . ?
C83 C82 S3 119.79(17) . . ?
C83 C82 C87 121.3(2) . . ?
C87 C82 S3 118.87(17) . . ?
C82 C83 C84 119.2(2) . . ?
C83 C84 C85 121.0(2) . . ?
C84 C85 C86 118.8(2) . . ?
C84 C85 C88 120.4(2) . . ?
C86 C85 C88 120.7(2) . . ?
C87 C86 C85 121.1(2) . . ?
C82 C87 C86 118.7(2) . . ?
O8 C89 C90 116.42(18) . . ?
C81 C89 O8 116.92(19) . . ?
C81 C89 C90 126.53(19) . . ?
C91 C90 C89 120.56(19) . . ?
C91 C90 C95 119.2(2) . . ?
C95 C90 C89 120.2(2) . . ?
C92 C91 C90 120.3(2) . . ?
C91 C92 C93 121.0(2) . . ?
C92 C93 C96 121.3(2) . . ?
C94 C93 C92 118.1(2) . . ?
C94 C93 C96 120.6(2) . . ?
C95 C94 C93 121.3(2) . . ?
C94 C95 C90 120.0(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 6.623
_oxdiff_exptl_absorpt_empirical_full_min 0.543
