# 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_k11004-myc-d
_database_code_depnum_ccdc_archive 'CCDC 2217406'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2022-11-04 deposited with the CCDC.	2023-01-04 downloaded from the CCDC.
;
_audit_creation_date             2021-04-13
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H34 O4 S2'
_chemical_formula_sum            'C39 H34 O4 S2'
_chemical_formula_weight         630.78
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   10.03496(17)
_cell_length_b                   12.9944(2)
_cell_length_c                   13.45263(20)
_cell_angle_alpha                71.2298(14)
_cell_angle_beta                 77.3026(13)
_cell_angle_gamma                82.5521(14)
_cell_volume                     1616.99(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22756
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.9200
_cell_measurement_theta_min      1.6740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.206
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.56a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.35
_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  0.0401
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37103
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.074
_diffrn_reflns_theta_min         1.940
_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 0.951
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00 100.00   0.50   10.45    --   10.60  82.00   0.00  234
  2  ω    -15.00 100.00   0.50   10.45    --   10.60  77.00 -90.00  230
  3  ω    -79.00  36.00   0.50   10.45    --   10.60 -77.00 -30.00  230
  4  ω    -15.00 100.00   0.50   10.45    --   10.60  77.00 150.00  230
  5  ω    -17.00 100.00   0.50   10.45    --   10.60  82.00  60.00  234
  6  ω    -17.00 100.00   0.50   10.45    --   10.60  82.00-120.00  234
  7  ω     -5.00  92.00   0.50   10.45    --   10.60  82.00 -30.00  194
  8  ω    -17.00  99.00   0.50   10.45    --   10.60  82.00 120.00  232
  9  ω    -79.00   2.00   0.50   10.45    --   10.60 -79.00  41.39  162
 10  ω     -9.00  40.00   0.50   10.45    --   10.60  82.00-180.00   98
 11  ω    -56.00 -26.00   0.50   10.45    --   10.60 -57.00  60.00   60
 12  ω      1.00  27.00   0.50   10.45    --   10.60 -57.00  60.00   52
 13  ω    -11.00  38.00   0.50   10.45    --   10.60  82.00 -60.00   98
 14  ω    -83.00 -11.00   0.50   10.45    --  -10.90 -57.00 -30.00  144
 15  ω    -38.00  57.00   0.50   10.45    --  -10.90  82.00-150.00  190
;
_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      0.0674933000
_diffrn_orient_matrix_UB_12      -0.0000366000
_diffrn_orient_matrix_UB_13      0.0081261000
_diffrn_orient_matrix_UB_21      0.0205874000
_diffrn_orient_matrix_UB_22      0.0287262000
_diffrn_orient_matrix_UB_23      -0.0549085000
_diffrn_orient_matrix_UB_31      -0.0170865000
_diffrn_orient_matrix_UB_32      0.0501202000
_diffrn_orient_matrix_UB_33      0.0116562000
_diffrn_oxdiff_digest_frames     
;
01f84cc8ca7daa873f61dbc55a3a3551b5000254973
;
_diffrn_oxdiff_digest_hkl        
;
01180f90574b58ae6a9537274add33d2a9d8af
;
_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                5953
_reflns_number_total             6779
_reflns_odcompleteness_completeness 99.49
_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         0.442
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.048
_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     408
_refine_ls_number_reflns         6779
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0365
_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)+(0.0434P)²+0.5166P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.0986
_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:
 C2(H2), C3(H3), C4(H4), C11(H11), C33(H33)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18B,H18A)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15), C16(H16),
 C20(H20), C21(H21), C23(H23), C24(H24), C27(H27), C28(H28), C30(H30), C31(H31),
  C35(H35), C36(H36), C37(H37), C38(H38), C39(H39)
2.d Idealised Me refined as rotating group:
 C25(H25B,H25A,H25C), C32(H32A,H32C,H32B)
;
_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 0.90563(3) 0.60125(3) 0.64704(3) 0.01754(9) Uani 1 1 d . . . . .
S2 S 0.63030(4) 0.31332(3) 0.88508(3) 0.02267(10) Uani 1 1 d . . . . .
O1 O 0.89541(10) 0.59599(8) 0.75698(8) 0.0231(2) Uani 1 1 d . . . . .
O2 O 0.96438(10) 0.50648(8) 0.61575(8) 0.0212(2) Uani 1 1 d . . . . .
O3 O 0.52066(11) 0.26154(9) 0.96736(9) 0.0329(3) Uani 1 1 d . . . . .
O4 O 0.66384(11) 0.28337(9) 0.78794(8) 0.0284(2) Uani 1 1 d . . . . .
C1 C 0.74140(13) 0.63251(11) 0.61143(10) 0.0168(3) Uani 1 1 d . . . . .
C2 C 0.73139(14) 0.60634(11) 0.51150(11) 0.0177(3) Uani 1 1 d . . . . .
H2 H 0.817655 0.575265 0.478982 0.021 Uiso 1 1 calc R . . . .
C3 C 0.65951(14) 0.68865(11) 0.43137(11) 0.0194(3) Uani 1 1 d . . . . .
H3 H 0.622561 0.660948 0.383956 0.023 Uiso 1 1 calc R . . . .
C4 C 0.58124(14) 0.78436(11) 0.46016(11) 0.0200(3) Uani 1 1 d . . . . .
H4 H 0.500095 0.812152 0.427871 0.024 Uiso 1 1 calc R . . . .
C5 C 0.57098(14) 0.79334(11) 0.56878(11) 0.0193(3) Uani 1 1 d . . . . .
C6 C 0.47581(15) 0.86942(12) 0.60158(12) 0.0233(3) Uani 1 1 d . . . . .
H6 H 0.420589 0.913191 0.554999 0.028 Uiso 1 1 calc R . . . .
C7 C 0.46150(15) 0.88139(12) 0.70209(12) 0.0253(3) Uani 1 1 d . . . . .
H7 H 0.397570 0.932878 0.722577 0.030 Uiso 1 1 calc R . . . .
C8 C 0.54303(15) 0.81618(12) 0.77173(11) 0.0236(3) Uani 1 1 d . . . . .
H8 H 0.535638 0.824850 0.838757 0.028 Uiso 1 1 calc R . . . .
C9 C 0.63564(14) 0.73801(11) 0.74159(11) 0.0201(3) Uani 1 1 d . . . . .
H9 H 0.688100 0.693034 0.789751 0.024 Uiso 1 1 calc R . . . .
C10 C 0.65193(13) 0.72529(11) 0.64031(11) 0.0176(3) Uani 1 1 d . . . . .
C11 C 0.66822(14) 0.53183(11) 0.61867(11) 0.0173(3) Uani 1 1 d . . . . .
H11 H 0.721841 0.462709 0.641507 0.021 Uiso 1 1 calc R . . . .
C12 C 0.52008(14) 0.52685(11) 0.66937(11) 0.0191(3) Uani 1 1 d . . . . .
C13 C 0.41704(15) 0.55527(12) 0.60961(12) 0.0228(3) Uani 1 1 d . . . . .
H13 H 0.439980 0.579797 0.535380 0.027 Uiso 1 1 calc R . . . .
C14 C 0.28044(15) 0.54764(13) 0.65896(13) 0.0280(3) Uani 1 1 d . . . . .
H14 H 0.212883 0.566557 0.617555 0.034 Uiso 1 1 calc R . . . .
C15 C 0.24392(16) 0.51225(13) 0.76891(14) 0.0312(4) Uani 1 1 d . . . . .
H15 H 0.152196 0.507231 0.801745 0.037 Uiso 1 1 calc R . . . .
C16 C 0.34517(16) 0.48423(13) 0.82997(13) 0.0282(3) Uani 1 1 d . . . . .
H16 H 0.320906 0.460753 0.904161 0.034 Uiso 1 1 calc R . . . .
C17 C 0.48289(14) 0.49080(11) 0.78162(11) 0.0217(3) Uani 1 1 d . . . . .
C18 C 0.59006(15) 0.45760(12) 0.85050(11) 0.0226(3) Uani 1 1 d . . . . .
H18B H 0.556932 0.478298 0.915203 0.027 Uiso 1 1 calc R . . . .
H18A H 0.672193 0.495434 0.812409 0.027 Uiso 1 1 calc R . . . .
C19 C 0.78009(15) 0.29578(12) 0.93828(11) 0.0222(3) Uani 1 1 d . . . . .
C20 C 0.77019(16) 0.29494(13) 1.04332(12) 0.0265(3) Uani 1 1 d . . . . .
H20 H 0.685181 0.302286 1.085958 0.032 Uiso 1 1 calc R . . . .
C21 C 0.88890(17) 0.28299(13) 1.08320(12) 0.0293(3) Uani 1 1 d . . . . .
H21 H 0.883121 0.282986 1.153149 0.035 Uiso 1 1 calc R . . . .
C22 C 1.01695(16) 0.27098(13) 1.02079(12) 0.0264(3) Uani 1 1 d . . . . .
C23 C 1.02410(16) 0.27257(13) 0.91602(12) 0.0273(3) Uani 1 1 d . . . . .
H23 H 1.109010 0.264671 0.873476 0.033 Uiso 1 1 calc R . . . .
C24 C 0.90669(16) 0.28575(13) 0.87406(12) 0.0268(3) Uani 1 1 d . . . . .
H24 H 0.912586 0.287873 0.803470 0.032 Uiso 1 1 calc R . . . .
C25 C 1.14535(17) 0.25499(16) 1.06639(14) 0.0385(4) Uani 1 1 d . . . . .
H25B H 1.223976 0.261280 1.009780 0.058 Uiso 1 1 calc GR . . . .
H25A H 1.149217 0.184012 1.117721 0.058 Uiso 1 1 calc GR . . . .
H25C H 1.144576 0.309489 1.100671 0.058 Uiso 1 1 calc GR . . . .
C26 C 1.00085(13) 0.71286(11) 0.56532(11) 0.0192(3) Uani 1 1 d . . . . .
C27 C 1.01803(15) 0.79413(12) 0.60675(12) 0.0247(3) Uani 1 1 d . . . . .
H27 H 0.977889 0.790947 0.676826 0.030 Uiso 1 1 calc R . . . .
C28 C 1.09618(16) 0.88032(13) 0.54188(13) 0.0291(3) Uani 1 1 d . . . . .
H28 H 1.108912 0.934693 0.569393 0.035 Uiso 1 1 calc R . . . .
C29 C 1.15570(15) 0.88693(13) 0.43671(13) 0.0280(3) Uani 1 1 d . . . . .
C30 C 1.13728(15) 0.80380(13) 0.39750(12) 0.0274(3) Uani 1 1 d . . . . .
H30 H 1.177153 0.806967 0.327380 0.033 Uiso 1 1 calc R . . . .
C31 C 1.06093(15) 0.71671(12) 0.46072(12) 0.0236(3) Uani 1 1 d . . . . .
H31 H 1.049883 0.661486 0.433747 0.028 Uiso 1 1 calc R . . . .
C32 C 1.23840(18) 0.98103(14) 0.36562(15) 0.0379(4) Uani 1 1 d . . . . .
H32A H 1.189898 1.024564 0.310645 0.057 Uiso 1 1 calc GR . . . .
H32C H 1.325117 0.953894 0.333487 0.057 Uiso 1 1 calc GR . . . .
H32B H 1.253010 1.024718 0.407347 0.057 Uiso 1 1 calc GR . . . .
C33 C 0.71882(14) 0.79916(11) 0.38184(11) 0.0201(3) Uani 1 1 d . . . . .
H33 H 0.795092 0.808502 0.412184 0.024 Uiso 1 1 calc R . . . .
C34 C 0.72589(15) 0.86179(11) 0.26703(11) 0.0217(3) Uani 1 1 d . . . . .
C35 C 0.83033(16) 0.93192(12) 0.21538(12) 0.0273(3) Uani 1 1 d . . . . .
H35 H 0.896130 0.936829 0.252447 0.033 Uiso 1 1 calc R . . . .
C36 C 0.83796(19) 0.99496(13) 0.10897(13) 0.0341(4) Uani 1 1 d . . . . .
H36 H 0.908233 1.041719 0.075439 0.041 Uiso 1 1 calc R . . . .
C37 C 0.7407(2) 0.98775(14) 0.05338(13) 0.0375(4) Uani 1 1 d . . . . .
H37 H 0.744790 1.030271 -0.017461 0.045 Uiso 1 1 calc R . . . .
C38 C 0.63737(19) 0.91736(13) 0.10312(13) 0.0342(4) Uani 1 1 d . . . . .
H38 H 0.572562 0.912036 0.065388 0.041 Uiso 1 1 calc R . . . .
C39 C 0.62975(16) 0.85453(12) 0.20910(12) 0.0269(3) Uani 1 1 d . . . . .
H39 H 0.559973 0.807151 0.241842 0.032 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 O1 1.4397(10) . ?
S1 O2 1.4414(10) . ?
S1 C1 1.7773(14) . ?
S1 C26 1.7597(14) . ?
S2 O3 1.4373(11) . ?
S2 O4 1.4396(11) . ?
S2 C18 1.7942(15) . ?
S2 C19 1.7614(15) . ?
C1 C2 1.5150(18) . ?
C1 C10 1.5093(18) . ?
C1 C11 1.5480(18) . ?
C2 H2 0.9800 . ?
C2 C3 1.4920(19) . ?
C2 C11 1.5089(18) . ?
C3 H3 0.9800 . ?
C3 C4 1.4956(19) . ?
C3 C33 1.5139(19) . ?
C4 H4 0.9800 . ?
C4 C5 1.4832(19) . ?
C4 C33 1.5337(19) . ?
C5 C6 1.3910(19) . ?
C5 C10 1.406(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.385(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.383(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.384(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.3966(18) . ?
C11 H11 0.9800 . ?
C11 C12 1.4934(19) . ?
C12 C13 1.388(2) . ?
C12 C17 1.4077(19) . ?
C13 H13 0.9300 . ?
C13 C14 1.387(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.379(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.385(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.393(2) . ?
C17 C18 1.504(2) . ?
C18 H18B 0.9700 . ?
C18 H18A 0.9700 . ?
C19 C20 1.391(2) . ?
C19 C24 1.387(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.382(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.392(2) . ?
C22 C23 1.389(2) . ?
C22 C25 1.509(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.383(2) . ?
C24 H24 0.9300 . ?
C25 H25B 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.387(2) . ?
C26 C31 1.3912(19) . ?
C27 H27 0.9300 . ?
C27 C28 1.389(2) . ?
C28 H28 0.9300 . ?
C28 C29 1.389(2) . ?
C29 C30 1.393(2) . ?
C29 C32 1.503(2) . ?
C30 H30 0.9300 . ?
C30 C31 1.382(2) . ?
C31 H31 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32C 0.9600 . ?
C32 H32B 0.9600 . ?
C33 H33 0.9800 . ?
C33 C34 1.4868(19) . ?
C34 C35 1.390(2) . ?
C34 C39 1.396(2) . ?
C35 H35 0.9300 . ?
C35 C36 1.393(2) . ?
C36 H36 0.9300 . ?
C36 C37 1.382(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.380(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.387(2) . ?
C39 H39 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
O1 S1 O2 117.66(6) . . ?
O1 S1 C1 110.10(6) . . ?
O1 S1 C26 108.44(6) . . ?
O2 S1 C1 107.04(6) . . ?
O2 S1 C26 108.23(6) . . ?
C26 S1 C1 104.60(6) . . ?
O3 S2 O4 118.47(7) . . ?
O3 S2 C18 107.64(7) . . ?
O3 S2 C19 109.62(7) . . ?
O4 S2 C18 108.14(7) . . ?
O4 S2 C19 108.37(7) . . ?
C19 S2 C18 103.57(7) . . ?
C2 C1 S1 114.42(9) . . ?
C2 C1 C11 59.01(8) . . ?
C10 C1 S1 118.92(9) . . ?
C10 C1 C2 119.49(11) . . ?
C10 C1 C11 116.72(11) . . ?
C11 C1 S1 114.24(9) . . ?
C1 C2 H2 113.1 . . ?
C3 C2 C1 118.19(11) . . ?
C3 C2 H2 113.1 . . ?
C3 C2 C11 127.68(12) . . ?
C11 C2 C1 61.58(9) . . ?
C11 C2 H2 113.1 . . ?
C2 C3 H3 116.2 . . ?
C2 C3 C4 118.97(12) . . ?
C2 C3 C33 116.57(12) . . ?
C4 C3 H3 116.2 . . ?
C4 C3 C33 61.28(9) . . ?
C33 C3 H3 116.2 . . ?
C3 C4 H4 115.4 . . ?
C3 C4 C33 59.95(9) . . ?
C5 C4 C3 119.78(12) . . ?
C5 C4 H4 115.4 . . ?
C5 C4 C33 119.58(12) . . ?
C33 C4 H4 115.4 . . ?
C6 C5 C4 118.85(13) . . ?
C6 C5 C10 119.20(13) . . ?
C10 C5 C4 121.92(12) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.43(14) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.47(13) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 119.92(13) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 119.3 . . ?
C8 C9 C10 121.33(13) . . ?
C10 C9 H9 119.3 . . ?
C5 C10 C1 119.63(12) . . ?
C9 C10 C1 121.36(12) . . ?
C9 C10 C5 118.61(12) . . ?
C1 C11 H11 113.6 . . ?
C2 C11 C1 59.40(8) . . ?
C2 C11 H11 113.6 . . ?
C12 C11 C1 117.57(11) . . ?
C12 C11 C2 127.50(12) . . ?
C12 C11 H11 113.6 . . ?
C13 C12 C11 122.30(13) . . ?
C13 C12 C17 118.52(13) . . ?
C17 C12 C11 119.18(12) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 120.98(14) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.55(14) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.36(14) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.80(15) . . ?
C17 C16 H16 119.6 . . ?
C12 C17 C18 120.90(13) . . ?
C16 C17 C12 119.80(14) . . ?
C16 C17 C18 119.29(13) . . ?
S2 C18 H18B 109.5 . . ?
S2 C18 H18A 109.5 . . ?
C17 C18 S2 110.82(10) . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18A 109.5 . . ?
H18B C18 H18A 108.1 . . ?
C20 C19 S2 119.60(11) . . ?
C24 C19 S2 119.57(11) . . ?
C24 C19 C20 120.81(14) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.84(14) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.36(14) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 C25 120.73(14) . . ?
C23 C22 C21 118.68(14) . . ?
C23 C22 C25 120.58(14) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 120.93(14) . . ?
C24 C23 H23 119.5 . . ?
C19 C24 H24 120.3 . . ?
C23 C24 C19 119.37(14) . . ?
C23 C24 H24 120.3 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25B C25 H25A 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
C27 C26 S1 119.68(11) . . ?
C27 C26 C31 120.96(13) . . ?
C31 C26 S1 119.34(11) . . ?
C26 C27 H27 120.5 . . ?
C26 C27 C28 118.91(14) . . ?
C28 C27 H27 120.5 . . ?
C27 C28 H28 119.4 . . ?
C27 C28 C29 121.30(14) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 C30 118.49(14) . . ?
C28 C29 C32 121.49(15) . . ?
C30 C29 C32 120.02(15) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.31(14) . . ?
C31 C30 H30 119.3 . . ?
C26 C31 H31 120.5 . . ?
C30 C31 C26 119.03(14) . . ?
C30 C31 H31 120.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32C 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32C C32 H32B 109.5 . . ?
C3 C33 C4 58.77(9) . . ?
C3 C33 H33 114.4 . . ?
C4 C33 H33 114.4 . . ?
C34 C33 C3 122.68(12) . . ?
C34 C33 C4 120.94(12) . . ?
C34 C33 H33 114.4 . . ?
C35 C34 C33 119.15(13) . . ?
C35 C34 C39 118.37(14) . . ?
C39 C34 C33 122.46(13) . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 121.02(15) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.74(16) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 119.93(15) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.35(16) . . ?
C39 C38 H38 119.8 . . ?
C34 C39 H39 119.7 . . ?
C38 C39 C34 120.57(15) . . ?
C38 C39 H39 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C2 C3 -135.43(11) . . . . ?
S1 C1 C2 C11 104.67(11) . . . . ?
S1 C1 C10 C5 142.16(11) . . . . ?
S1 C1 C10 C9 -45.14(16) . . . . ?
S1 C1 C11 C2 -104.97(11) . . . . ?
S1 C1 C11 C12 135.75(11) . . . . ?
S1 C26 C27 C28 178.50(12) . . . . ?
S1 C26 C31 C30 -179.04(11) . . . . ?
S2 C19 C20 C21 -178.88(12) . . . . ?
S2 C19 C24 C23 179.66(12) . . . . ?
O1 S1 C1 C2 -162.02(9) . . . . ?
O1 S1 C1 C10 47.71(12) . . . . ?
O1 S1 C1 C11 -96.58(10) . . . . ?
O1 S1 C26 C27 -17.98(13) . . . . ?
O1 S1 C26 C31 160.30(11) . . . . ?
O2 S1 C1 C2 -33.03(11) . . . . ?
O2 S1 C1 C10 176.70(10) . . . . ?
O2 S1 C1 C11 32.41(11) . . . . ?
O2 S1 C26 C27 -146.66(11) . . . . ?
O2 S1 C26 C31 31.63(13) . . . . ?
O3 S2 C18 C17 -76.51(11) . . . . ?
O3 S2 C19 C20 -34.66(14) . . . . ?
O3 S2 C19 C24 146.97(12) . . . . ?
O4 S2 C18 C17 52.58(12) . . . . ?
O4 S2 C19 C20 -165.33(12) . . . . ?
O4 S2 C19 C24 16.30(14) . . . . ?
C1 S1 C26 C27 99.48(12) . . . . ?
C1 S1 C26 C31 -82.24(12) . . . . ?
C1 C2 C3 C4 -9.83(19) . . . . ?
C1 C2 C3 C33 60.46(17) . . . . ?
C1 C2 C11 C12 102.94(15) . . . . ?
C1 C11 C12 C13 99.44(15) . . . . ?
C1 C11 C12 C17 -81.41(16) . . . . ?
C2 C1 C10 C5 -6.59(18) . . . . ?
C2 C1 C10 C9 166.11(12) . . . . ?
C2 C1 C11 C12 -119.28(14) . . . . ?
C2 C3 C4 C5 -2.78(19) . . . . ?
C2 C3 C4 C33 106.24(14) . . . . ?
C2 C3 C33 C4 -110.09(13) . . . . ?
C2 C3 C33 C34 140.92(13) . . . . ?
C2 C11 C12 C13 28.3(2) . . . . ?
C2 C11 C12 C17 -152.55(13) . . . . ?
C3 C2 C11 C1 -105.12(15) . . . . ?
C3 C2 C11 C12 -2.2(2) . . . . ?
C3 C4 C5 C6 -166.80(13) . . . . ?
C3 C4 C5 C10 11.4(2) . . . . ?
C3 C4 C33 C34 111.89(14) . . . . ?
C3 C33 C34 C35 -150.53(14) . . . . ?
C3 C33 C34 C39 30.7(2) . . . . ?
C4 C3 C33 C34 -108.99(15) . . . . ?
C4 C5 C6 C7 179.93(13) . . . . ?
C4 C5 C10 C1 -6.57(19) . . . . ?
C4 C5 C10 C9 -179.46(12) . . . . ?
C4 C33 C34 C35 138.95(14) . . . . ?
C4 C33 C34 C39 -39.8(2) . . . . ?
C5 C4 C33 C3 109.35(14) . . . . ?
C5 C4 C33 C34 -138.76(14) . . . . ?
C5 C6 C7 C8 -0.2(2) . . . . ?
C6 C5 C10 C1 171.68(12) . . . . ?
C6 C5 C10 C9 -1.2(2) . . . . ?
C6 C7 C8 C9 -1.5(2) . . . . ?
C7 C8 C9 C10 1.9(2) . . . . ?
C8 C9 C10 C1 -173.31(12) . . . . ?
C8 C9 C10 C5 -0.5(2) . . . . ?
C10 C1 C2 C3 14.66(18) . . . . ?
C10 C1 C2 C11 -105.24(13) . . . . ?
C10 C1 C11 C2 109.91(13) . . . . ?
C10 C1 C11 C12 -9.36(17) . . . . ?
C10 C5 C6 C7 1.6(2) . . . . ?
C11 C1 C2 C3 119.90(14) . . . . ?
C11 C1 C10 C5 -74.41(16) . . . . ?
C11 C1 C10 C9 98.29(15) . . . . ?
C11 C2 C3 C4 64.61(19) . . . . ?
C11 C2 C3 C33 134.90(14) . . . . ?
C11 C12 C13 C14 178.64(13) . . . . ?
C11 C12 C17 C16 -179.07(13) . . . . ?
C11 C12 C17 C18 0.1(2) . . . . ?
C12 C13 C14 C15 0.5(2) . . . . ?
C12 C17 C18 S2 -94.25(14) . . . . ?
C13 C12 C17 C16 0.1(2) . . . . ?
C13 C12 C17 C18 179.24(12) . . . . ?
C13 C14 C15 C16 0.0(2) . . . . ?
C14 C15 C16 C17 -0.4(2) . . . . ?
C15 C16 C17 C12 0.3(2) . . . . ?
C15 C16 C17 C18 -178.80(14) . . . . ?
C16 C17 C18 S2 84.89(15) . . . . ?
C17 C12 C13 C14 -0.5(2) . . . . ?
C18 S2 C19 C20 79.99(13) . . . . ?
C18 S2 C19 C24 -98.38(13) . . . . ?
C19 S2 C18 C17 167.43(10) . . . . ?
C19 C20 C21 C22 -0.5(2) . . . . ?
C20 C19 C24 C23 1.3(2) . . . . ?
C20 C21 C22 C23 0.8(2) . . . . ?
C20 C21 C22 C25 -178.34(15) . . . . ?
C21 C22 C23 C24 0.0(2) . . . . ?
C22 C23 C24 C19 -1.0(2) . . . . ?
C24 C19 C20 C21 -0.5(2) . . . . ?
C25 C22 C23 C24 179.14(15) . . . . ?
C26 S1 C1 C2 81.67(11) . . . . ?
C26 S1 C1 C10 -68.60(11) . . . . ?
C26 S1 C1 C11 147.11(10) . . . . ?
C26 C27 C28 C29 0.7(2) . . . . ?
C27 C26 C31 C30 -0.8(2) . . . . ?
C27 C28 C29 C30 -1.0(2) . . . . ?
C27 C28 C29 C32 178.96(15) . . . . ?
C28 C29 C30 C31 0.5(2) . . . . ?
C29 C30 C31 C26 0.4(2) . . . . ?
C31 C26 C27 C28 0.2(2) . . . . ?
C32 C29 C30 C31 -179.51(15) . . . . ?
C33 C3 C4 C5 -109.02(14) . . . . ?
C33 C4 C5 C6 122.99(14) . . . . ?
C33 C4 C5 C10 -58.76(18) . . . . ?
C33 C34 C35 C36 -177.73(13) . . . . ?
C33 C34 C39 C38 177.67(14) . . . . ?
C34 C35 C36 C37 -0.2(2) . . . . ?
C35 C34 C39 C38 -1.1(2) . . . . ?
C35 C36 C37 C38 -0.7(2) . . . . ?
C36 C37 C38 C39 0.7(3) . . . . ?
C37 C38 C39 C34 0.2(2) . . . . ?
C39 C34 C35 C36 1.1(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 2.911
_oxdiff_exptl_absorpt_empirical_full_min 0.456
####################################################################### 
# 
# 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_k11005-myc-h
_database_code_depnum_ccdc_archive 'CCDC 2217407'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2022-11-04 deposited with the CCDC.	2023-01-04 downloaded from the CCDC.
;
_audit_creation_date             2021-05-26
_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         'C39 H33 F O4 S2'
_chemical_formula_sum            'C39 H33 F O4 S2'
_chemical_formula_weight         648.77
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   10.0372(2)
_cell_length_b                   13.1158(2)
_cell_length_c                   13.3176(3)
_cell_angle_alpha                70.533(2)
_cell_angle_beta                 77.497(2)
_cell_angle_gamma                82.6410(10)
_cell_volume                     1610.80(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    41091
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.9960
_cell_measurement_theta_min      1.6830
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40141
_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    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1042
_diffrn_reflns_av_unetI/netI     0.0393
_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       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            68143
_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         1.931
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00  36.00   0.50    6.93    --   10.60 -77.00 -90.00  230
  2  ω    -17.00 100.00   0.50    6.93    --   10.60  82.00  90.00  234
  3  ω    -17.00 100.00   0.50    6.93    --   10.60  82.00 150.00  234
  4  ω    -17.00 100.00   0.50    6.93    --   10.60  82.00   0.00  234
  5  ω    -17.00 100.00   0.50    6.93    --   10.60  82.00  60.00  234
  6  ω    -79.00  41.00   0.50    6.93    --   10.60 -57.00-180.00  240
  7  ω    -20.00 100.00   0.50    6.93    --   10.60  57.00-120.00  240
  8  ω   -100.00  17.00   0.50    6.93    --  -10.90 -82.00  90.00  234
  9  ω    -38.00  79.00   0.50    6.93    --  -10.90  82.00-120.00  234
 10  ω   -100.00  17.00   0.50    6.93    --  -10.90 -82.00-180.00  234
 11  ω    -36.00  78.00   0.50    6.93    --  -10.90  75.00 112.58  228
 12  ω    -38.00  78.00   0.50    6.93    --  -10.90  82.00 -71.92  232
 13  ω    -79.00  38.00   0.50    6.93    --   10.60 -82.00 150.00  234
 14  ω    -15.00 100.00   0.50    6.93    --   10.60  77.00 -60.00  230
 15  ω    -79.00 -54.00   0.50    6.93    --   10.60 -82.00-180.00   50
 16  ω    -79.00  38.00   0.50    6.93    --   10.60 -82.00 120.00  234
 17  ω    -38.00  79.00   0.50    6.93    --  -10.90  82.00-180.00  234
 18  ω    -38.00  79.00   0.50    6.93    --  -10.90  82.00 -30.00  234
 19  ω    -36.00  79.00   0.50    6.93    --  -10.90  77.00   0.00  230
 20  ω    -38.00  79.00   0.50    6.93    --  -10.90  82.00  60.00  234
 21  ω    -38.00  79.00   0.50    6.93    --  -10.90  82.00-150.00  234
 22  ω    -38.00  79.00   0.50    6.93    --  -10.90  82.00  30.00  234
 23  ω    -41.00  79.00   0.50    6.93    --  -10.90  57.00  60.00  240
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0199981000
_diffrn_orient_matrix_UB_12      0.0262751000
_diffrn_orient_matrix_UB_13      0.0401202000
_diffrn_orient_matrix_UB_21      -0.0411368000
_diffrn_orient_matrix_UB_22      -0.0434415000
_diffrn_orient_matrix_UB_23      0.0330089000
_diffrn_orient_matrix_UB_31      0.0562729000
_diffrn_orient_matrix_UB_32      -0.0269203000
_diffrn_orient_matrix_UB_33      0.0246179000
_diffrn_oxdiff_digest_frames     
;
016c4a7e495caff3ee62b67a3dbd43824300025e571
;
_diffrn_oxdiff_digest_hkl        
;
01051b8ba0d7b32226c68004653ec5ade5f99b
;
_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                5139
_reflns_number_total             5657
_reflns_odcompleteness_completeness 99.74
_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         0.322
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         5657
_refine_ls_number_restraints     1302
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0375
_refine_ls_restrained_S_all      0.981
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0473P)²+0.7328P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1032
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim O1 \\sim O2
\\sim O3 \\sim O4 \\sim S1 \\sim S2 \\sim F1: within 3.8A with sigma of 0.01
and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C18(H18), C19(H19), C26(H26)
3.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B)
3.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C15(H15), C16(H16),
 C21(H21), C22(H22), C24(H24), C25(H25), C28(H28), C29(H29), C30(H30), C31(H31),
  C34(H34), C35(H35), C37(H37), C38(H38)
3.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), 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 0.09624(4) 0.39614(3) 0.35560(3) 0.01648(12) Uani 1 1 d . U . . .
S2 S 0.37032(4) 0.68424(3) 0.11738(3) 0.02045(12) Uani 1 1 d . U . . .
F1 F 0.25026(14) -0.04198(9) 1.06609(8) 0.0459(3) Uani 1 1 d . U . . .
O1 O 0.03817(11) 0.49024(9) 0.38628(9) 0.0202(3) Uani 1 1 d . U . . .
O2 O 0.10631(11) 0.40163(9) 0.24418(9) 0.0216(3) Uani 1 1 d . U . . .
O3 O 0.33809(12) 0.70964(9) 0.21760(9) 0.0247(3) Uani 1 1 d . U . . .
O4 O 0.47911(13) 0.73828(10) 0.03429(9) 0.0294(3) Uani 1 1 d . U . . .
C1 C 0.26055(16) 0.36469(12) 0.39213(12) 0.0160(3) Uani 1 1 d . U . . .
C2 C 0.33363(16) 0.46498(12) 0.38443(12) 0.0166(3) Uani 1 1 d . U . . .
H2 H 0.280130 0.533701 0.360661 0.020 Uiso 1 1 calc R . . . .
C3 C 0.27041(16) 0.39013(12) 0.49324(12) 0.0165(3) Uani 1 1 d . U . . .
H3 H 0.184211 0.420593 0.525777 0.020 Uiso 1 1 calc R . . . .
C4 C 0.48176(16) 0.47020(12) 0.33332(13) 0.0180(3) Uani 1 1 d . U . . .
C5 C 0.58443(17) 0.44174(13) 0.39437(14) 0.0215(3) Uani 1 1 d . U . . .
H5 H 0.561343 0.417330 0.469606 0.026 Uiso 1 1 calc R . . . .
C6 C 0.72103(18) 0.44915(14) 0.34484(15) 0.0262(4) Uani 1 1 d . U . . .
H6 H 0.788539 0.430243 0.387002 0.031 Uiso 1 1 calc R . . . .
C7 C 0.75730(18) 0.48454(14) 0.23297(16) 0.0297(4) Uani 1 1 d . U . . .
H7 H 0.848910 0.489340 0.199817 0.036 Uiso 1 1 calc R . . . .
C8 C 0.65614(18) 0.51277(14) 0.17080(15) 0.0268(4) Uani 1 1 d . U . . .
H8 H 0.680393 0.536302 0.095608 0.032 Uiso 1 1 calc R . . . .
C9 C 0.51850(17) 0.50637(13) 0.21938(13) 0.0205(3) Uani 1 1 d . U . . .
C10 C 0.41162(17) 0.54076(13) 0.14941(13) 0.0212(3) Uani 1 1 d . U . . .
H10A H 0.329958 0.501982 0.187057 0.025 Uiso 1 1 calc R . . . .
H10B H 0.445103 0.522823 0.082969 0.025 Uiso 1 1 calc R . . . .
C11 C 0.22044(17) 0.70328(13) 0.06323(13) 0.0210(4) Uani 1 1 d . U . . .
C12 C 0.09401(18) 0.70963(14) 0.12923(14) 0.0244(4) Uani 1 1 d . U . . .
H12 H 0.088336 0.704475 0.201373 0.029 Uiso 1 1 calc R . . . .
C13 C -0.02326(18) 0.72369(14) 0.08643(14) 0.0252(4) Uani 1 1 d . U . . .
H13 H -0.107948 0.729009 0.130219 0.030 Uiso 1 1 calc R . . . .
C14 C -0.01724(18) 0.73006(13) -0.02088(14) 0.0240(4) Uani 1 1 d . U . . .
C15 C 0.11091(19) 0.72124(15) -0.08481(14) 0.0278(4) Uani 1 1 d . U . . .
H15 H 0.116655 0.724056 -0.156313 0.033 Uiso 1 1 calc R . . . .
C16 C 0.22950(18) 0.70840(14) -0.04393(14) 0.0250(4) Uani 1 1 d . U . . .
H16 H 0.314331 0.703255 -0.087598 0.030 Uiso 1 1 calc R . . . .
C17 C -0.1453(2) 0.74633(18) -0.06712(16) 0.0359(5) Uani 1 1 d . U . . .
H17A H -0.152182 0.818844 -0.115860 0.054 Uiso 1 1 calc GR . . . .
H17B H -0.223446 0.734901 -0.009339 0.054 Uiso 1 1 calc GR . . . .
H17C H -0.142066 0.695647 -0.105691 0.054 Uiso 1 1 calc GR . . . .
C18 C 0.34273(16) 0.30794(12) 0.57517(13) 0.0185(3) Uani 1 1 d . U . . .
H18 H 0.379649 0.335295 0.622996 0.022 Uiso 1 1 calc R . . . .
C19 C 0.28448(17) 0.19759(13) 0.62576(13) 0.0193(3) Uani 1 1 d . U . . .
H19 H 0.208125 0.188081 0.595288 0.023 Uiso 1 1 calc R . . . .
C20 C 0.27794(17) 0.13536(12) 0.74239(13) 0.0195(3) Uani 1 1 d . U . . .
C21 C 0.37226(18) 0.14460(13) 0.80145(13) 0.0239(4) Uani 1 1 d . U . . .
H21 H 0.442112 0.191644 0.767326 0.029 Uiso 1 1 calc R . . . .
C22 C 0.3638(2) 0.08482(14) 0.91033(14) 0.0294(4) Uani 1 1 d . U . . .
H22 H 0.426708 0.091490 0.949469 0.035 Uiso 1 1 calc R . . . .
C23 C 0.2599(2) 0.01558(14) 0.95857(14) 0.0302(4) Uani 1 1 d . U . . .
C24 C 0.16512(19) 0.00276(14) 0.90415(14) 0.0274(4) Uani 1 1 d . U . . .
H24 H 0.096497 -0.045317 0.938900 0.033 Uiso 1 1 calc R . . . .
C25 C 0.17467(18) 0.06381(13) 0.79546(14) 0.0229(4) Uani 1 1 d . U . . .
H25 H 0.110805 0.056776 0.757311 0.028 Uiso 1 1 calc R . . . .
C26 C 0.42167(17) 0.21357(12) 0.54617(13) 0.0191(3) Uani 1 1 d . U . . .
H26 H 0.503100 0.186184 0.578805 0.023 Uiso 1 1 calc R . . . .
C27 C 0.43105(16) 0.20527(12) 0.43628(13) 0.0183(3) Uani 1 1 d . U . . .
C28 C 0.52589(17) 0.12983(13) 0.40384(14) 0.0224(4) Uani 1 1 d . U . . .
H28 H 0.581175 0.086231 0.451354 0.027 Uiso 1 1 calc R . . . .
C29 C 0.53977(18) 0.11824(13) 0.30229(14) 0.0249(4) Uani 1 1 d . U . . .
H29 H 0.603398 0.067177 0.282088 0.030 Uiso 1 1 calc R . . . .
C30 C 0.45806(17) 0.18335(13) 0.23126(13) 0.0227(4) Uani 1 1 d . U . . .
H30 H 0.465215 0.175122 0.163540 0.027 Uiso 1 1 calc R . . . .
C31 C 0.36558(17) 0.26079(13) 0.26110(13) 0.0195(3) Uani 1 1 d . U . . .
H31 H 0.312801 0.305487 0.212125 0.023 Uiso 1 1 calc R . . . .
C32 C 0.35003(16) 0.27309(12) 0.36354(12) 0.0166(3) Uani 1 1 d . U . . .
C33 C 0.00091(16) 0.28488(13) 0.43935(13) 0.0183(3) Uani 1 1 d . U . . .
C34 C -0.05728(17) 0.28007(13) 0.54541(13) 0.0228(4) Uani 1 1 d . U . . .
H34 H -0.045396 0.334651 0.572219 0.027 Uiso 1 1 calc R . . . .
C35 C -0.13318(18) 0.19285(14) 0.61055(14) 0.0261(4) Uani 1 1 d . U . . .
H35 H -0.171299 0.188671 0.681868 0.031 Uiso 1 1 calc R . . . .
C36 C -0.15342(18) 0.11116(14) 0.57097(15) 0.0260(4) Uani 1 1 d . U . . .
C37 C -0.09574(19) 0.11885(14) 0.46390(15) 0.0276(4) Uani 1 1 d . U . . .
H37 H -0.109765 0.065461 0.436266 0.033 Uiso 1 1 calc R . . . .
C38 C -0.01765(18) 0.20487(13) 0.39769(14) 0.0234(4) Uani 1 1 d . U . . .
H38 H 0.021564 0.208800 0.326616 0.028 Uiso 1 1 calc R . . . .
C39 C -0.2363(2) 0.01711(15) 0.64346(17) 0.0371(5) Uani 1 1 d . U . . .
H39A H -0.250703 -0.026148 0.601536 0.056 Uiso 1 1 calc GR . . . .
H39B H -0.322989 0.043819 0.675377 0.056 Uiso 1 1 calc GR . . . .
H39C H -0.188042 -0.026308 0.699677 0.056 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 O1 1.4417(11) . ?
S1 O2 1.4432(11) . ?
S1 C1 1.7794(16) . ?
S1 C33 1.7607(16) . ?
S2 O3 1.4417(12) . ?
S2 O4 1.4393(12) . ?
S2 C10 1.7991(17) . ?
S2 C11 1.7605(17) . ?
F1 C23 1.367(2) . ?
C1 C2 1.550(2) . ?
C1 C3 1.517(2) . ?
C1 C32 1.508(2) . ?
C2 H2 0.9800 . ?
C2 C3 1.510(2) . ?
C2 C4 1.495(2) . ?
C3 H3 0.9800 . ?
C3 C18 1.496(2) . ?
C4 C5 1.387(2) . ?
C4 C9 1.409(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.384(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.385(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.393(2) . ?
C9 C10 1.501(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.389(2) . ?
C11 C16 1.390(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.382(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.392(2) . ?
C14 C15 1.395(2) . ?
C14 C17 1.504(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.382(3) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18 0.9800 . ?
C18 C19 1.512(2) . ?
C18 C26 1.498(2) . ?
C19 H19 0.9800 . ?
C19 C20 1.486(2) . ?
C19 C26 1.535(2) . ?
C20 C21 1.395(2) . ?
C20 C25 1.394(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.389(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.374(3) . ?
C23 C24 1.371(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.390(2) . ?
C25 H25 0.9300 . ?
C26 H26 0.9800 . ?
C26 C27 1.485(2) . ?
C27 C28 1.392(2) . ?
C27 C32 1.404(2) . ?
C28 H28 0.9300 . ?
C28 C29 1.386(2) . ?
C29 H29 0.9300 . ?
C29 C30 1.384(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.385(2) . ?
C31 H31 0.9300 . ?
C31 C32 1.400(2) . ?
C33 C34 1.390(2) . ?
C33 C38 1.388(2) . ?
C34 H34 0.9300 . ?
C34 C35 1.385(2) . ?
C35 H35 0.9300 . ?
C35 C36 1.395(3) . ?
C36 C37 1.393(3) . ?
C36 C39 1.506(2) . ?
C37 H37 0.9300 . ?
C37 C38 1.389(2) . ?
C38 H38 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 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
O1 S1 O2 117.79(7) . . ?
O1 S1 C1 107.04(7) . . ?
O1 S1 C33 108.26(7) . . ?
O2 S1 C1 110.00(7) . . ?
O2 S1 C33 108.45(7) . . ?
C33 S1 C1 104.48(7) . . ?
O3 S2 C10 107.87(7) . . ?
O3 S2 C11 108.85(8) . . ?
O4 S2 O3 118.54(7) . . ?
O4 S2 C10 107.59(8) . . ?
O4 S2 C11 109.40(7) . . ?
C11 S2 C10 103.53(8) . . ?
C2 C1 S1 114.05(11) . . ?
C3 C1 S1 114.19(11) . . ?
C3 C1 C2 58.97(10) . . ?
C32 C1 S1 119.13(11) . . ?
C32 C1 C2 116.69(13) . . ?
C32 C1 C3 119.59(13) . . ?
C1 C2 H2 113.7 . . ?
C3 C2 C1 59.40(9) . . ?
C3 C2 H2 113.7 . . ?
C4 C2 C1 117.37(13) . . ?
C4 C2 H2 113.7 . . ?
C4 C2 C3 127.49(14) . . ?
C1 C3 H3 113.1 . . ?
C2 C3 C1 61.63(10) . . ?
C2 C3 H3 113.1 . . ?
C18 C3 C1 118.17(13) . . ?
C18 C3 C2 127.51(14) . . ?
C18 C3 H3 113.1 . . ?
C5 C4 C2 122.17(14) . . ?
C5 C4 C9 118.81(15) . . ?
C9 C4 C2 119.02(14) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 120.97(16) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.30(16) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 120.3 . . ?
C6 C7 C8 119.48(16) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.87(17) . . ?
C9 C8 H8 119.6 . . ?
C4 C9 C10 121.06(14) . . ?
C8 C9 C4 119.57(16) . . ?
C8 C9 C10 119.35(15) . . ?
S2 C10 H10A 109.6 . . ?
S2 C10 H10B 109.6 . . ?
C9 C10 S2 110.44(11) . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C12 C11 S2 119.51(13) . . ?
C12 C11 C16 120.68(16) . . ?
C16 C11 S2 119.77(13) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.20(16) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.36(16) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 C15 118.27(16) . . ?
C13 C14 C17 121.03(16) . . ?
C15 C14 C17 120.70(16) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.27(16) . . ?
C16 C15 H15 119.4 . . ?
C11 C16 H16 120.4 . . ?
C15 C16 C11 119.19(16) . . ?
C15 C16 H16 120.4 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C3 C18 H18 116.3 . . ?
C3 C18 C19 116.70(14) . . ?
C3 C18 C26 118.78(13) . . ?
C19 C18 H18 116.3 . . ?
C26 C18 H18 116.3 . . ?
C26 C18 C19 61.34(10) . . ?
C18 C19 H19 114.5 . . ?
C18 C19 C26 58.87(10) . . ?
C20 C19 C18 122.31(14) . . ?
C20 C19 H19 114.5 . . ?
C20 C19 C26 121.10(14) . . ?
C26 C19 H19 114.5 . . ?
C21 C20 C19 122.61(15) . . ?
C25 C20 C19 119.22(15) . . ?
C25 C20 C21 118.17(15) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.23(16) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 120.9 . . ?
C23 C22 C21 118.15(17) . . ?
C23 C22 H22 120.9 . . ?
F1 C23 C22 118.20(17) . . ?
F1 C23 C24 118.76(16) . . ?
C24 C23 C22 123.03(16) . . ?
C23 C24 H24 121.0 . . ?
C23 C24 C25 117.98(16) . . ?
C25 C24 H24 121.0 . . ?
C20 C25 H25 119.3 . . ?
C24 C25 C20 121.43(17) . . ?
C24 C25 H25 119.3 . . ?
C18 C26 C19 59.79(10) . . ?
C18 C26 H26 115.5 . . ?
C19 C26 H26 115.5 . . ?
C27 C26 C18 119.84(14) . . ?
C27 C26 C19 119.40(14) . . ?
C27 C26 H26 115.5 . . ?
C28 C27 C26 118.68(15) . . ?
C28 C27 C32 119.29(15) . . ?
C32 C27 C26 122.01(14) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 C27 121.47(16) . . ?
C29 C28 H28 119.3 . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.38(15) . . ?
C30 C29 H29 120.3 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 119.94(15) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C32 121.29(15) . . ?
C32 C31 H31 119.4 . . ?
C27 C32 C1 119.68(13) . . ?
C31 C32 C1 121.38(14) . . ?
C31 C32 C27 118.59(14) . . ?
C34 C33 S1 119.34(12) . . ?
C38 C33 S1 119.51(12) . . ?
C38 C33 C34 121.13(15) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 C33 119.05(15) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 121.10(16) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 C39 120.08(16) . . ?
C37 C36 C35 118.66(16) . . ?
C37 C36 C39 121.26(16) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 C36 121.13(16) . . ?
C38 C37 H37 119.4 . . ?
C33 C38 C37 118.91(16) . . ?
C33 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
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 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C2 C3 104.79(12) . . . . ?
S1 C1 C2 C4 -135.87(12) . . . . ?
S1 C1 C3 C2 -104.54(12) . . . . ?
S1 C1 C3 C18 135.74(12) . . . . ?
S1 C1 C32 C27 -142.29(13) . . . . ?
S1 C1 C32 C31 44.61(18) . . . . ?
S1 C33 C34 C35 179.41(13) . . . . ?
S1 C33 C38 C37 -178.51(13) . . . . ?
S2 C11 C12 C13 -179.47(13) . . . . ?
S2 C11 C16 C15 178.74(13) . . . . ?
F1 C23 C24 C25 178.55(15) . . . . ?
O1 S1 C1 C2 -32.09(12) . . . . ?
O1 S1 C1 C3 33.19(12) . . . . ?
O1 S1 C1 C32 -176.35(11) . . . . ?
O1 S1 C33 C34 -32.33(15) . . . . ?
O1 S1 C33 C38 146.12(13) . . . . ?
O2 S1 C1 C2 97.00(11) . . . . ?
O2 S1 C1 C3 162.28(10) . . . . ?
O2 S1 C1 C32 -47.26(13) . . . . ?
O2 S1 C33 C34 -161.21(13) . . . . ?
O2 S1 C33 C38 17.25(16) . . . . ?
O3 S2 C10 C9 -51.91(13) . . . . ?
O3 S2 C11 C12 -16.76(15) . . . . ?
O3 S2 C11 C16 165.25(13) . . . . ?
O4 S2 C10 C9 77.05(12) . . . . ?
O4 S2 C11 C12 -147.72(14) . . . . ?
O4 S2 C11 C16 34.29(16) . . . . ?
C1 S1 C33 C34 81.49(14) . . . . ?
C1 S1 C33 C38 -100.05(14) . . . . ?
C1 C2 C3 C18 105.18(17) . . . . ?
C1 C2 C4 C5 -99.57(17) . . . . ?
C1 C2 C4 C9 81.15(18) . . . . ?
C1 C3 C18 C19 -60.33(19) . . . . ?
C1 C3 C18 C26 10.0(2) . . . . ?
C2 C1 C3 C18 -119.72(16) . . . . ?
C2 C1 C32 C27 74.36(18) . . . . ?
C2 C1 C32 C31 -98.74(17) . . . . ?
C2 C3 C18 C19 -134.76(16) . . . . ?
C2 C3 C18 C26 -64.4(2) . . . . ?
C2 C4 C5 C6 -178.87(14) . . . . ?
C2 C4 C9 C8 179.28(14) . . . . ?
C2 C4 C9 C10 0.8(2) . . . . ?
C3 C1 C2 C4 119.34(16) . . . . ?
C3 C1 C32 C27 6.6(2) . . . . ?
C3 C1 C32 C31 -166.53(14) . . . . ?
C3 C2 C4 C5 -28.6(2) . . . . ?
C3 C2 C4 C9 152.16(15) . . . . ?
C3 C18 C19 C20 -140.77(15) . . . . ?
C3 C18 C19 C26 109.83(15) . . . . ?
C3 C18 C26 C19 -106.50(16) . . . . ?
C3 C18 C26 C27 2.2(2) . . . . ?
C4 C2 C3 C1 -102.68(17) . . . . ?
C4 C2 C3 C18 2.5(2) . . . . ?
C4 C5 C6 C7 -0.5(2) . . . . ?
C4 C9 C10 S2 92.16(16) . . . . ?
C5 C4 C9 C8 0.0(2) . . . . ?
C5 C4 C9 C10 -178.50(14) . . . . ?
C5 C6 C7 C8 0.1(3) . . . . ?
C6 C7 C8 C9 0.2(3) . . . . ?
C7 C8 C9 C4 -0.3(2) . . . . ?
C7 C8 C9 C10 178.20(15) . . . . ?
C8 C9 C10 S2 -86.32(16) . . . . ?
C9 C4 C5 C6 0.4(2) . . . . ?
C10 S2 C11 C12 97.81(14) . . . . ?
C10 S2 C11 C16 -80.18(15) . . . . ?
C11 S2 C10 C9 -167.18(11) . . . . ?
C11 C12 C13 C14 0.9(3) . . . . ?
C12 C11 C16 C15 0.8(3) . . . . ?
C12 C13 C14 C15 0.4(3) . . . . ?
C12 C13 C14 C17 -179.47(16) . . . . ?
C13 C14 C15 C16 -1.1(3) . . . . ?
C14 C15 C16 C11 0.6(3) . . . . ?
C16 C11 C12 C13 -1.5(2) . . . . ?
C17 C14 C15 C16 178.71(17) . . . . ?
C18 C19 C20 C21 -29.7(2) . . . . ?
C18 C19 C20 C25 151.01(15) . . . . ?
C18 C19 C26 C27 -109.44(16) . . . . ?
C18 C26 C27 C28 167.40(14) . . . . ?
C18 C26 C27 C32 -10.8(2) . . . . ?
C19 C18 C26 C27 108.72(16) . . . . ?
C19 C20 C21 C22 -179.64(15) . . . . ?
C19 C20 C25 C24 179.21(15) . . . . ?
C19 C26 C27 C28 -122.64(16) . . . . ?
C19 C26 C27 C32 59.2(2) . . . . ?
C20 C19 C26 C18 -111.39(16) . . . . ?
C20 C19 C26 C27 139.16(15) . . . . ?
C20 C21 C22 C23 0.3(3) . . . . ?
C21 C20 C25 C24 -0.1(2) . . . . ?
C21 C22 C23 F1 -178.99(16) . . . . ?
C21 C22 C23 C24 0.2(3) . . . . ?
C22 C23 C24 C25 -0.6(3) . . . . ?
C23 C24 C25 C20 0.6(3) . . . . ?
C25 C20 C21 C22 -0.3(2) . . . . ?
C26 C18 C19 C20 109.40(17) . . . . ?
C26 C19 C20 C21 40.9(2) . . . . ?
C26 C19 C20 C25 -138.44(16) . . . . ?
C26 C27 C28 C29 -179.91(14) . . . . ?
C26 C27 C32 C1 6.2(2) . . . . ?
C26 C27 C32 C31 179.53(13) . . . . ?
C27 C28 C29 C30 0.3(2) . . . . ?
C28 C27 C32 C1 -171.96(14) . . . . ?
C28 C27 C32 C31 1.3(2) . . . . ?
C28 C29 C30 C31 1.4(2) . . . . ?
C29 C30 C31 C32 -1.7(2) . . . . ?
C30 C31 C32 C1 173.49(14) . . . . ?
C30 C31 C32 C27 0.3(2) . . . . ?
C32 C1 C2 C3 -110.03(15) . . . . ?
C32 C1 C2 C4 9.3(2) . . . . ?
C32 C1 C3 C2 105.14(15) . . . . ?
C32 C1 C3 C18 -14.6(2) . . . . ?
C32 C27 C28 C29 -1.7(2) . . . . ?
C33 S1 C1 C2 -146.77(11) . . . . ?
C33 S1 C1 C3 -81.50(12) . . . . ?
C33 S1 C1 C32 68.97(13) . . . . ?
C33 C34 C35 C36 -0.9(3) . . . . ?
C34 C33 C38 C37 -0.1(3) . . . . ?
C34 C35 C36 C37 -0.1(3) . . . . ?
C34 C35 C36 C39 179.96(17) . . . . ?
C35 C36 C37 C38 1.0(3) . . . . ?
C36 C37 C38 C33 -0.9(3) . . . . ?
C38 C33 C34 C35 1.0(3) . . . . ?
C39 C36 C37 C38 -179.04(17) . . . . ?

_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 -0.009 0.076 0.250 8.4 0.4 ?
2 0.009 -0.076 0.750 8.4 0.4 ?
3 0.000 0.500 0.000 20.7 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.655
_oxdiff_exptl_absorpt_empirical_full_min 0.361
####################################################################### 
# 
# 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_k11005-myc-b
_database_code_depnum_ccdc_archive 'CCDC 2217408'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2022-11-04 deposited with the CCDC.	2023-01-04 downloaded from the CCDC.
;
_audit_creation_date             2021-05-03
_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         'C40 H36 O5 S2'
_chemical_formula_sum            'C40 H36 O5 S2'
_chemical_formula_weight         660.81
_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                   10.1215(3)
_cell_length_b                   12.7300(3)
_cell_length_c                   13.7066(4)
_cell_angle_alpha                76.000(2)
_cell_angle_beta                 76.377(3)
_cell_angle_gamma                83.538(2)
_cell_volume                     1662.50(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10798
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.8720
_cell_measurement_theta_min      1.6900
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.960
_exptl_absorpt_coefficient_mu    0.206
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78244
_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    1.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_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  0.0328
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37942
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.038
_diffrn_reflns_theta_min         2.008
_diffrn_ambient_temperature      293(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 0.954
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00 100.00   0.50    4.60    --   10.60  57.00-120.00  240
  2  ω    -20.00 100.00   0.50    4.60    --   10.60  57.00  60.00  240
  3  ω    -17.00 100.00   0.50    4.60    --   10.60  82.00  30.00  234
  4  ω    -15.00 100.00   0.50    4.60    --   10.60  77.00-120.00  230
  5  ω    -79.00  38.00   0.50    4.60    --   10.60 -81.00 135.29  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      -0.0191532000
_diffrn_orient_matrix_UB_12      -0.0472818000
_diffrn_orient_matrix_UB_13      -0.0105941000
_diffrn_orient_matrix_UB_21      0.0071036000
_diffrn_orient_matrix_UB_22      -0.0297823000
_diffrn_orient_matrix_UB_23      0.0495513000
_diffrn_orient_matrix_UB_31      -0.0693835000
_diffrn_orient_matrix_UB_32      0.0135991000
_diffrn_orient_matrix_UB_33      0.0202710000
_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                6197
_reflns_number_total             6935
_reflns_odcompleteness_completeness 86.61
_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         0.381
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.0063(8)
_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   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         6935
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0342
_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)+(0.0449P)²+0.5455P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0934
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C12(H12), C10(H10), C11(H11), C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B)
2.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C39(H39), C17(H17), C35(H35), C28(H28), C14(H14), C4(H4), C38(H38),
 C36(H36), C7(H7), C32(H32), C5(H5), C24(H24), C6(H6), C31(H31), C23(H23),
 C29(H29), C18(H18), C15(H15), C22(H22)
2.d Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C19(H19A,H19B,H19C), C33(H33A,H33B,H33C)
;
_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
S2 S 0.90236(3) 0.60266(2) 0.65439(2) 0.01747(9) Uani 1 1 d . . . . .
S1 S 0.61466(4) 0.32092(3) 0.87622(3) 0.02378(10) Uani 1 1 d . . . . .
O1 O 0.80248(11) 1.01136(9) -0.01207(8) 0.0337(3) Uani 1 1 d . . . . .
O5 O 0.96032(9) 0.50583(7) 0.61958(7) 0.0216(2) Uani 1 1 d . . . . .
O2 O 0.50384(11) 0.27289(9) 0.95551(8) 0.0341(3) Uani 1 1 d . . . . .
O4 O 0.89050(10) 0.60206(8) 0.76131(7) 0.0243(2) Uani 1 1 d . . . . .
O3 O 0.64716(11) 0.28644(8) 0.78001(8) 0.0295(2) Uani 1 1 d . . . . .
C30 C 0.99641(16) 0.28024(12) 1.00461(12) 0.0286(3) Uani 1 1 d . . . . .
C40 C 1.24418(19) 0.97085(14) 0.39124(16) 0.0491(5) Uani 1 1 d . . . . .
H40A H 1.331514 0.941203 0.361242 0.074 Uiso 1 1 calc R U . . .
H40B H 1.256042 1.018790 0.432469 0.074 Uiso 1 1 calc R U . . .
H40C H 1.199874 1.010368 0.337534 0.074 Uiso 1 1 calc R U . . .
C21 C 0.41712(14) 0.55672(11) 0.61578(11) 0.0238(3) Uani 1 1 d . . . . .
H21 H 0.442698 0.578876 0.544503 0.029 Uiso 1 1 calc R U . . .
C39 C 1.06188(14) 0.70899(11) 0.47697(11) 0.0245(3) Uani 1 1 d . . . . .
H39 H 1.050942 0.651337 0.449462 0.029 Uiso 1 1 calc R U . . .
C17 C 0.66575(14) 0.89158(11) 0.13438(10) 0.0238(3) Uani 1 1 d . . . . .
H17 H 0.603702 0.884593 0.096261 0.029 Uiso 1 1 calc R U . . .
C35 C 1.01588(15) 0.79674(12) 0.62050(12) 0.0289(3) Uani 1 1 d . . . . .
H35 H 0.974162 0.797913 0.688404 0.035 Uiso 1 1 calc R U . . .
C28 C 0.75107(16) 0.29153(13) 1.03125(11) 0.0310(3) Uani 1 1 d . . . . .
H28 H 0.665770 0.291219 1.075385 0.037 Uiso 1 1 calc R U . . .
C26 C 0.57908(14) 0.46523(11) 0.84815(10) 0.0231(3) Uani 1 1 d . . . . .
H26A H 0.544656 0.489103 0.912001 0.028 Uiso 1 1 calc R U . . .
H26B H 0.662531 0.500957 0.813047 0.028 Uiso 1 1 calc R U . . .
C3 C 0.65186(13) 0.72744(10) 0.65416(10) 0.0172(3) Uani 1 1 d . . . . .
C14 C 0.84999(14) 0.91191(11) 0.24847(10) 0.0227(3) Uani 1 1 d . . . . .
H14 H 0.912551 0.918784 0.286213 0.027 Uiso 1 1 calc R U . . .
C4 C 0.63466(14) 0.74555(11) 0.75313(10) 0.0204(3) Uani 1 1 d . . . . .
H4 H 0.686156 0.703172 0.797806 0.024 Uiso 1 1 calc R U . . .
C38 C 1.14025(15) 0.79342(12) 0.41772(12) 0.0295(3) Uani 1 1 d . . . . .
H38 H 1.181848 0.792295 0.349786 0.035 Uiso 1 1 calc R U . . .
C8 C 0.57337(13) 0.79235(10) 0.58743(10) 0.0190(3) Uani 1 1 d . . . . .
C36 C 1.09568(17) 0.88029(13) 0.55933(13) 0.0369(4) Uani 1 1 d . . . . .
H36 H 1.107485 0.937529 0.587077 0.044 Uiso 1 1 calc R U . . .
C1 C 0.66539(13) 0.53121(10) 0.62518(10) 0.0172(3) Uani 1 1 d . . . . .
H1 H 0.716837 0.462368 0.644721 0.021 Uiso 1 1 calc R U . . .
C7 C 0.47818(14) 0.87029(11) 0.62310(11) 0.0236(3) Uani 1 1 d . . . . .
H7 H 0.424294 0.911824 0.579804 0.028 Uiso 1 1 calc R U . . .
C12 C 0.72586(13) 0.79032(10) 0.40625(10) 0.0194(3) Uani 1 1 d . . . . .
H12 H 0.800203 0.800269 0.437224 0.023 Uiso 1 1 calc R U . . .
C27 C 0.76267(14) 0.30375(11) 0.92621(10) 0.0234(3) Uani 1 1 d . . . . .
C10 C 0.66418(13) 0.68160(10) 0.44865(10) 0.0192(3) Uani 1 1 d . . . . .
H10 H 0.629123 0.652172 0.400557 0.023 Uiso 1 1 calc R U . . .
C32 C 0.88978(15) 0.30497(12) 0.85992(11) 0.0275(3) Uani 1 1 d . . . . .
H32 H 0.896942 0.313901 0.789530 0.033 Uiso 1 1 calc R U . . .
C34 C 0.99957(13) 0.71156(10) 0.57845(10) 0.0195(3) Uani 1 1 d . . . . .
C5 C 0.54240(14) 0.82540(11) 0.78583(11) 0.0240(3) Uani 1 1 d . . . . .
H5 H 0.534278 0.837586 0.851266 0.029 Uiso 1 1 calc R U . . .
C20 C 0.51706(13) 0.52898(10) 0.67366(10) 0.0192(3) Uani 1 1 d . . . . .
C24 C 0.33739(15) 0.49286(12) 0.82750(12) 0.0304(3) Uani 1 1 d . . . . .
H24 H 0.310408 0.471550 0.898759 0.036 Uiso 1 1 calc R U . . .
C11 C 0.73181(13) 0.60147(10) 0.52357(10) 0.0178(3) Uani 1 1 d . . . . .
H11 H 0.817648 0.568408 0.490654 0.021 Uiso 1 1 calc R U . . .
C6 C 0.46210(14) 0.88723(11) 0.72128(11) 0.0253(3) Uani 1 1 d . . . . .
H6 H 0.398138 0.939511 0.743716 0.030 Uiso 1 1 calc R U . . .
C2 C 0.73996(13) 0.63249(10) 0.62208(9) 0.0164(3) Uani 1 1 d . . . . .
C31 C 1.00552(15) 0.29281(12) 0.89951(12) 0.0292(3) Uani 1 1 d . . . . .
H31 H 1.090764 0.293026 0.855309 0.035 Uiso 1 1 calc R U . . .
C25 C 0.47563(14) 0.49684(11) 0.78144(10) 0.0222(3) Uani 1 1 d . . . . .
C37 C 1.15811(15) 0.88018(12) 0.45783(13) 0.0319(3) Uani 1 1 d . . . . .
C13 C 0.74051(14) 0.84694(10) 0.29623(10) 0.0198(3) Uani 1 1 d . . . . .
C23 C 0.23959(15) 0.52034(13) 0.76824(13) 0.0341(4) Uani 1 1 d . . . . .
H23 H 0.147539 0.517504 0.799470 0.041 Uiso 1 1 calc R U . . .
C16 C 0.77511(15) 0.95616(11) 0.08913(10) 0.0242(3) Uani 1 1 d . . . . .
C29 C 0.86806(17) 0.27982(14) 1.06935(12) 0.0338(4) Uani 1 1 d . . . . .
H29 H 0.860733 0.271498 1.139691 0.041 Uiso 1 1 calc R U . . .
C18 C 0.64937(14) 0.83729(11) 0.23714(10) 0.0222(3) Uani 1 1 d . . . . .
H18 H 0.576188 0.793648 0.267099 0.027 Uiso 1 1 calc R U . . .
C19 C 0.69905(19) 1.01876(14) -0.06820(12) 0.0393(4) Uani 1 1 d . . . . .
H19A H 0.727517 1.062984 -0.136043 0.059 Uiso 1 1 calc R U . . .
H19B H 0.616612 1.050791 -0.033252 0.059 Uiso 1 1 calc R U . . .
H19C H 0.683146 0.947519 -0.073234 0.059 Uiso 1 1 calc R U . . .
C9 C 0.58671(13) 0.77920(10) 0.48096(10) 0.0199(3) Uani 1 1 d . . . . .
H9 H 0.507907 0.806455 0.450145 0.024 Uiso 1 1 calc R U . . .
C33 C 1.12307(18) 0.26764(16) 1.04746(14) 0.0435(4) Uani 1 1 d . . . . .
H33A H 1.202100 0.270190 0.992301 0.065 Uiso 1 1 calc R U . . .
H33B H 1.124996 0.199281 1.095936 0.065 Uiso 1 1 calc R U . . .
H33C H 1.122689 0.325418 1.081400 0.065 Uiso 1 1 calc R U . . .
C15 C 0.86786(15) 0.96639(12) 0.14634(11) 0.0259(3) Uani 1 1 d . . . . .
H15 H 0.941395 1.009599 0.116082 0.031 Uiso 1 1 calc R U . . .
C22 C 0.28008(15) 0.55183(12) 0.66279(13) 0.0299(3) Uani 1 1 d . . . . .
H22 H 0.214906 0.569976 0.622727 0.036 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
S2 O5 1.4426(10) . ?
S2 O4 1.4403(10) . ?
S2 C34 1.7607(13) . ?
S2 C2 1.7785(13) . ?
S1 O2 1.4394(11) . ?
S1 O3 1.4433(11) . ?
S1 C26 1.7963(14) . ?
S1 C27 1.7605(14) . ?
O1 C16 1.3733(16) . ?
O1 C19 1.4208(19) . ?
C30 C31 1.392(2) . ?
C30 C29 1.390(2) . ?
C30 C33 1.509(2) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C40 C37 1.505(2) . ?
C21 H21 0.9300 . ?
C21 C20 1.3926(18) . ?
C21 C22 1.386(2) . ?
C39 H39 0.9300 . ?
C39 C38 1.3821(19) . ?
C39 C34 1.3921(19) . ?
C17 H17 0.9300 . ?
C17 C16 1.386(2) . ?
C17 C18 1.3906(18) . ?
C35 H35 0.9300 . ?
C35 C36 1.389(2) . ?
C35 C34 1.3866(19) . ?
C28 H28 0.9300 . ?
C28 C27 1.388(2) . ?
C28 C29 1.382(2) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C25 1.5075(19) . ?
C3 C4 1.3980(18) . ?
C3 C8 1.4070(18) . ?
C3 C2 1.5097(17) . ?
C14 H14 0.9300 . ?
C14 C13 1.3939(19) . ?
C14 C15 1.3829(19) . ?
C4 H4 0.9300 . ?
C4 C5 1.3841(19) . ?
C38 H38 0.9300 . ?
C38 C37 1.393(2) . ?
C8 C7 1.3962(19) . ?
C8 C9 1.4819(18) . ?
C36 H36 0.9300 . ?
C36 C37 1.386(2) . ?
C1 H1 0.9800 . ?
C1 C20 1.4923(18) . ?
C1 C11 1.5110(17) . ?
C1 C2 1.5528(17) . ?
C7 H7 0.9300 . ?
C7 C6 1.383(2) . ?
C12 H12 0.9800 . ?
C12 C10 1.5091(18) . ?
C12 C13 1.4861(17) . ?
C12 C9 1.5323(18) . ?
C27 C32 1.389(2) . ?
C10 H10 0.9800 . ?
C10 C11 1.4936(17) . ?
C10 C9 1.4961(18) . ?
C32 H32 0.9300 . ?
C32 C31 1.382(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.386(2) . ?
C20 C25 1.4072(19) . ?
C24 H24 0.9300 . ?
C24 C25 1.394(2) . ?
C24 C23 1.388(2) . ?
C11 H11 0.9800 . ?
C11 C2 1.5179(17) . ?
C6 H6 0.9300 . ?
C31 H31 0.9300 . ?
C13 C18 1.3955(18) . ?
C23 H23 0.9300 . ?
C23 C22 1.377(2) . ?
C16 C15 1.392(2) . ?
C29 H29 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C9 H9 0.9800 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C15 H15 0.9300 . ?
C22 H22 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 S2 C34 107.98(6) . . ?
O5 S2 C2 107.15(6) . . ?
O4 S2 O5 117.65(6) . . ?
O4 S2 C34 108.65(6) . . ?
O4 S2 C2 110.04(6) . . ?
C34 S2 C2 104.58(6) . . ?
O2 S1 O3 118.42(7) . . ?
O2 S1 C26 107.91(7) . . ?
O2 S1 C27 109.21(6) . . ?
O3 S1 C26 107.85(6) . . ?
O3 S1 C27 108.64(7) . . ?
C27 S1 C26 103.81(7) . . ?
C16 O1 C19 117.23(12) . . ?
C31 C30 C33 120.79(14) . . ?
C29 C30 C31 118.60(14) . . ?
C29 C30 C33 120.61(14) . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C22 C21 C20 121.01(14) . . ?
C38 C39 H39 120.5 . . ?
C38 C39 C34 118.98(13) . . ?
C34 C39 H39 120.5 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.58(13) . . ?
C18 C17 H17 120.2 . . ?
C36 C35 H35 120.6 . . ?
C34 C35 H35 120.6 . . ?
C34 C35 C36 118.77(14) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C29 C28 C27 119.08(14) . . ?
S1 C26 H26A 109.5 . . ?
S1 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C25 C26 S1 110.85(9) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C4 C3 C8 118.71(12) . . ?
C4 C3 C2 121.47(11) . . ?
C8 C3 C2 119.45(11) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C15 C14 C13 121.61(13) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.21(12) . . ?
C5 C4 H4 119.4 . . ?
C39 C38 H38 119.4 . . ?
C39 C38 C37 121.24(14) . . ?
C37 C38 H38 119.4 . . ?
C3 C8 C9 122.04(12) . . ?
C7 C8 C3 119.05(12) . . ?
C7 C8 C9 118.90(12) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 C35 121.42(15) . . ?
C37 C36 H36 119.3 . . ?
C20 C1 H1 113.7 . . ?
C20 C1 C11 127.17(11) . . ?
C20 C1 C2 117.72(11) . . ?
C11 C1 H1 113.7 . . ?
C11 C1 C2 59.38(8) . . ?
C2 C1 H1 113.7 . . ?
C8 C7 H7 119.2 . . ?
C6 C7 C8 121.59(13) . . ?
C6 C7 H7 119.2 . . ?
C10 C12 H12 114.3 . . ?
C10 C12 C9 58.93(8) . . ?
C13 C12 H12 114.3 . . ?
C13 C12 C10 122.11(11) . . ?
C13 C12 C9 121.97(11) . . ?
C9 C12 H12 114.3 . . ?
C28 C27 S1 119.64(11) . . ?
C28 C27 C32 120.68(13) . . ?
C32 C27 S1 119.67(11) . . ?
C12 C10 H10 116.3 . . ?
C11 C10 C12 116.39(11) . . ?
C11 C10 H10 116.3 . . ?
C11 C10 C9 118.98(11) . . ?
C9 C10 C12 61.31(9) . . ?
C9 C10 H10 116.3 . . ?
C27 C32 H32 120.3 . . ?
C31 C32 C27 119.38(13) . . ?
C31 C32 H32 120.3 . . ?
C39 C34 S2 118.84(10) . . ?
C35 C34 S2 120.12(11) . . ?
C35 C34 C39 121.02(13) . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.14(13) . . ?
C6 C5 H5 119.9 . . ?
C21 C20 C1 122.27(12) . . ?
C21 C20 C25 118.38(12) . . ?
C25 C20 C1 119.35(11) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.75(14) . . ?
C1 C11 H11 113.0 . . ?
C1 C11 C2 61.68(8) . . ?
C10 C11 C1 127.91(11) . . ?
C10 C11 H11 113.0 . . ?
C10 C11 C2 117.98(11) . . ?
C2 C11 H11 113.0 . . ?
C7 C6 C5 119.24(13) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C3 C2 S2 119.01(9) . . ?
C3 C2 C1 116.66(10) . . ?
C3 C2 C11 119.57(10) . . ?
C1 C2 S2 114.44(9) . . ?
C11 C2 S2 114.11(9) . . ?
C11 C2 C1 58.94(8) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 120.96(14) . . ?
C32 C31 H31 119.5 . . ?
C20 C25 C26 120.82(12) . . ?
C24 C25 C26 119.30(13) . . ?
C24 C25 C20 119.88(13) . . ?
C38 C37 C40 119.91(15) . . ?
C36 C37 C40 121.53(15) . . ?
C36 C37 C38 118.56(14) . . ?
C14 C13 C12 119.46(12) . . ?
C14 C13 C18 117.78(12) . . ?
C18 C13 C12 122.76(12) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 C24 119.40(14) . . ?
C22 C23 H23 120.3 . . ?
O1 C16 C17 124.37(13) . . ?
O1 C16 C15 115.53(12) . . ?
C17 C16 C15 120.08(12) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 C30 121.30(14) . . ?
C28 C29 H29 119.4 . . ?
C17 C18 C13 121.35(13) . . ?
C17 C18 H18 119.3 . . ?
C13 C18 H18 119.3 . . ?
O1 C19 H19A 109.5 . . ?
O1 C19 H19B 109.5 . . ?
O1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C8 C9 C12 119.30(11) . . ?
C8 C9 C10 119.73(11) . . ?
C8 C9 H9 115.5 . . ?
C12 C9 H9 115.5 . . ?
C10 C9 C12 59.76(8) . . ?
C10 C9 H9 115.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C14 C15 C16 119.59(13) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.59(14) . . ?
C23 C22 H22 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C26 C25 C20 -94.83(13) . . . . ?
S1 C26 C25 C24 84.46(14) . . . . ?
S1 C27 C32 C31 179.19(11) . . . . ?
O1 C16 C15 C14 -178.73(12) . . . . ?
O5 S2 C34 C39 30.68(12) . . . . ?
O5 S2 C34 C35 -147.76(11) . . . . ?
O5 S2 C2 C3 177.01(9) . . . . ?
O5 S2 C2 C1 32.37(10) . . . . ?
O5 S2 C2 C11 -32.95(10) . . . . ?
O2 S1 C26 C25 -77.79(11) . . . . ?
O2 S1 C27 C28 -25.50(14) . . . . ?
O2 S1 C27 C32 155.93(12) . . . . ?
O4 S2 C34 C39 159.33(10) . . . . ?
O4 S2 C34 C35 -19.12(13) . . . . ?
O4 S2 C2 C3 48.00(11) . . . . ?
O4 S2 C2 C1 -96.64(10) . . . . ?
O4 S2 C2 C11 -161.96(9) . . . . ?
O3 S1 C26 C25 51.23(11) . . . . ?
O3 S1 C27 C28 -156.01(12) . . . . ?
O3 S1 C27 C32 25.42(13) . . . . ?
C21 C20 C25 C26 179.64(12) . . . . ?
C21 C20 C25 C24 0.4(2) . . . . ?
C39 C38 C37 C40 179.97(15) . . . . ?
C39 C38 C37 C36 0.2(2) . . . . ?
C17 C16 C15 C14 -0.1(2) . . . . ?
C35 C36 C37 C40 179.74(16) . . . . ?
C35 C36 C37 C38 -0.5(2) . . . . ?
C28 C27 C32 C31 0.6(2) . . . . ?
C26 S1 C27 C28 89.40(13) . . . . ?
C26 S1 C27 C32 -89.17(13) . . . . ?
C3 C4 C5 C6 1.8(2) . . . . ?
C3 C8 C7 C6 1.9(2) . . . . ?
C3 C8 C9 C12 -57.57(17) . . . . ?
C3 C8 C9 C10 12.28(19) . . . . ?
C14 C13 C18 C17 -0.8(2) . . . . ?
C4 C3 C8 C7 -1.92(18) . . . . ?
C4 C3 C8 C9 179.25(11) . . . . ?
C4 C3 C2 S2 -44.91(15) . . . . ?
C4 C3 C2 C1 98.96(14) . . . . ?
C4 C3 C2 C11 166.70(11) . . . . ?
C4 C5 C6 C7 -1.9(2) . . . . ?
C38 C39 C34 S2 -178.86(11) . . . . ?
C38 C39 C34 C35 -0.4(2) . . . . ?
C8 C3 C4 C5 0.11(19) . . . . ?
C8 C3 C2 S2 142.20(10) . . . . ?
C8 C3 C2 C1 -73.93(15) . . . . ?
C8 C3 C2 C11 -6.19(17) . . . . ?
C8 C7 C6 C5 0.0(2) . . . . ?
C36 C35 C34 S2 178.56(12) . . . . ?
C36 C35 C34 C39 0.2(2) . . . . ?
C1 C20 C25 C26 0.25(19) . . . . ?
C1 C20 C25 C24 -179.04(12) . . . . ?
C1 C11 C2 S2 105.05(10) . . . . ?
C1 C11 C2 C3 -105.09(12) . . . . ?
C7 C8 C9 C12 123.60(13) . . . . ?
C7 C8 C9 C10 -166.55(12) . . . . ?
C12 C10 C11 C1 134.16(13) . . . . ?
C12 C10 C11 C2 59.65(16) . . . . ?
C12 C10 C9 C8 -108.63(13) . . . . ?
C12 C13 C18 C17 179.84(12) . . . . ?
C27 S1 C26 C25 166.39(10) . . . . ?
C27 C28 C29 C30 0.1(2) . . . . ?
C27 C32 C31 C30 -0.5(2) . . . . ?
C10 C12 C13 C14 -147.90(13) . . . . ?
C10 C12 C13 C18 31.44(19) . . . . ?
C10 C12 C9 C8 109.34(13) . . . . ?
C10 C11 C2 S2 -134.68(10) . . . . ?
C10 C11 C2 C3 15.18(17) . . . . ?
C10 C11 C2 C1 120.27(13) . . . . ?
C34 S2 C2 C3 -68.53(11) . . . . ?
C34 S2 C2 C1 146.83(9) . . . . ?
C34 S2 C2 C11 81.51(10) . . . . ?
C34 C39 C38 C37 0.2(2) . . . . ?
C34 C35 C36 C37 0.3(2) . . . . ?
C20 C21 C22 C23 0.7(2) . . . . ?
C20 C1 C11 C10 -1.6(2) . . . . ?
C20 C1 C11 C2 103.26(14) . . . . ?
C20 C1 C2 S2 136.70(10) . . . . ?
C20 C1 C2 C3 -8.80(16) . . . . ?
C20 C1 C2 C11 -118.82(12) . . . . ?
C24 C23 C22 C21 -0.3(2) . . . . ?
C11 C1 C20 C21 27.3(2) . . . . ?
C11 C1 C20 C25 -153.35(13) . . . . ?
C11 C1 C2 S2 -104.48(10) . . . . ?
C11 C1 C2 C3 110.02(12) . . . . ?
C11 C10 C9 C8 -2.60(18) . . . . ?
C11 C10 C9 C12 106.03(13) . . . . ?
C2 S2 C34 C39 -83.19(12) . . . . ?
C2 S2 C34 C35 98.37(12) . . . . ?
C2 C3 C4 C5 -172.83(12) . . . . ?
C2 C3 C8 C7 171.16(11) . . . . ?
C2 C3 C8 C9 -7.67(18) . . . . ?
C2 C1 C20 C21 98.39(14) . . . . ?
C2 C1 C20 C25 -82.24(15) . . . . ?
C2 C1 C11 C10 -104.82(14) . . . . ?
C31 C30 C29 C28 0.0(2) . . . . ?
C25 C24 C23 C22 0.0(2) . . . . ?
C13 C14 C15 C16 -0.3(2) . . . . ?
C13 C12 C10 C11 139.23(12) . . . . ?
C13 C12 C10 C9 -110.58(14) . . . . ?
C13 C12 C9 C8 -139.85(12) . . . . ?
C13 C12 C9 C10 110.82(14) . . . . ?
C23 C24 C25 C26 -179.32(13) . . . . ?
C23 C24 C25 C20 0.0(2) . . . . ?
C16 C17 C18 C13 0.4(2) . . . . ?
C29 C30 C31 C32 0.2(2) . . . . ?
C29 C28 C27 S1 -178.99(12) . . . . ?
C29 C28 C27 C32 -0.4(2) . . . . ?
C18 C17 C16 O1 178.55(13) . . . . ?
C18 C17 C16 C15 0.1(2) . . . . ?
C19 O1 C16 C17 12.1(2) . . . . ?
C19 O1 C16 C15 -169.31(13) . . . . ?
C9 C8 C7 C6 -179.25(12) . . . . ?
C9 C12 C10 C11 -110.18(13) . . . . ?
C9 C12 C13 C14 141.17(13) . . . . ?
C9 C12 C13 C18 -39.49(19) . . . . ?
C9 C10 C11 C1 63.91(18) . . . . ?
C9 C10 C11 C2 -10.60(17) . . . . ?
C33 C30 C31 C32 -179.64(15) . . . . ?
C33 C30 C29 C28 179.85(15) . . . . ?
C15 C14 C13 C12 -179.87(12) . . . . ?
C15 C14 C13 C18 0.8(2) . . . . ?
C22 C21 C20 C1 178.71(12) . . . . ?
C22 C21 C20 C25 -0.7(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.445
_oxdiff_exptl_absorpt_empirical_full_min 0.643
####################################################################### 
# 
# 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_k11005-myc-g
_database_code_depnum_ccdc_archive 'CCDC 2217409'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2022-11-04 deposited with the CCDC.	2023-01-04 downloaded from the CCDC.
;
_audit_creation_date             2021-05-25
_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         'C33 H30 O3 S'
_chemical_formula_sum            'C33 H30 O3 S'
_chemical_formula_weight         506.63
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   13.4129(3)
_cell_length_b                   9.4208(2)
_cell_length_c                   20.8615(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.682(2)
_cell_angle_gamma                90
_cell_volume                     2598.52(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23532
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.9370
_cell_measurement_theta_min      1.9800
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36112
_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    1.295
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.35
_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  0.0534
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38649
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.540
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00  41.00   0.50   16.09    --   10.60 -57.00  30.00  240
  2  ω    -15.00 100.00   0.50   16.09    --   10.60  77.00  30.00  230
  3  ω    -20.00 100.00   0.50   16.09    --   10.60  57.00  30.00  240
  4  ω    -79.00  48.00   0.50   16.09    --   10.60 -38.00  90.00  254
  5  ω    -20.00 100.00   0.50   16.09    --   10.60  57.00 150.00  240
  6  ω   -100.00  27.00   0.50   16.09    --  -10.90 -38.00  30.00  254
  7  ω   -100.00  15.00   0.50   16.09    --  -10.90 -77.00 -30.00  230
  8  ω    -41.00  79.00   0.50   16.09    --  -10.90  57.00 -90.00  240
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0483559000
_diffrn_orient_matrix_UB_12      -0.0205353000
_diffrn_orient_matrix_UB_13      0.0062893000
_diffrn_orient_matrix_UB_21      -0.0204964000
_diffrn_orient_matrix_UB_22      0.0100375000
_diffrn_orient_matrix_UB_23      -0.0333015000
_diffrn_orient_matrix_UB_31      0.0109908000
_diffrn_orient_matrix_UB_32      -0.0717114000
_diffrn_orient_matrix_UB_33      -0.0063825000
_diffrn_oxdiff_digest_frames     
;
011d921008789c9e64688cd7fc3f22e43100025b54f
;
_diffrn_oxdiff_digest_hkl        
;
019ed252f824d4c7bfcc4cfa95ecf0e1d3bcb5
;
_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                4112
_reflns_number_total             4582
_reflns_odcompleteness_completeness 99.74
_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         0.342
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.045
_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     335
_refine_ls_number_reflns         4582
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0399
_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)+(0.0498P)²+0.9890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.0977
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C13(H13), C14(H14), C21(H21)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C16(H16), C17(H17), C18(H18), C19(H19),
 C20(H20), C23(H23), C24(H24), C25(H25), C26(H26), C29(H29), C30(H30), C31(H31),
  C32(H32), C33(H33)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C)
;
_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 0.20674(3) 0.55861(4) 0.33856(2) 0.02033(12) Uani 1 1 d . . . . .
O1 O 0.53724(8) 0.66197(12) 0.35941(5) 0.0285(3) Uani 1 1 d . . . . .
O2 O 0.21641(8) 0.68367(11) 0.37877(5) 0.0279(3) Uani 1 1 d . . . . .
O3 O 0.22862(8) 0.57212(11) 0.27354(5) 0.0260(2) Uani 1 1 d . . . . .
C1 C 0.38167(10) 0.47194(15) 0.42476(6) 0.0192(3) Uani 1 1 d . . . . .
H1 H 0.393454 0.574384 0.422773 0.023 Uiso 1 1 calc R . . . .
C2 C 0.29072(10) 0.43432(15) 0.45511(7) 0.0195(3) Uani 1 1 d . . . . .
H2 H 0.256167 0.518082 0.468593 0.023 Uiso 1 1 calc R . . . .
C3 C 0.28256(10) 0.42338(14) 0.38174(6) 0.0173(3) Uani 1 1 d . . . . .
C4 C 0.47524(10) 0.38551(15) 0.42592(7) 0.0211(3) Uani 1 1 d . . . . .
C5 C 0.53698(11) 0.41328(17) 0.37921(7) 0.0249(3) Uani 1 1 d . . . . .
C6 C 0.62543(12) 0.33533(19) 0.38036(8) 0.0333(4) Uani 1 1 d . . . . .
H6 H 0.665792 0.352515 0.349051 0.040 Uiso 1 1 calc R . . . .
C7 C 0.65439(12) 0.23269(19) 0.42728(9) 0.0363(4) Uani 1 1 d . . . . .
H7 H 0.713854 0.181717 0.427606 0.044 Uiso 1 1 calc R . . . .
C8 C 0.59429(12) 0.20663(17) 0.47358(8) 0.0316(4) Uani 1 1 d . . . . .
H8 H 0.613575 0.138344 0.505447 0.038 Uiso 1 1 calc R . . . .
C9 C 0.50521(11) 0.28197(16) 0.47274(7) 0.0248(3) Uani 1 1 d . . . . .
H9 H 0.464953 0.262983 0.503920 0.030 Uiso 1 1 calc R . . . .
C10 C 0.50971(12) 0.52792(17) 0.32939(7) 0.0265(3) Uani 1 1 d . . . . .
H10A H 0.545415 0.513247 0.293178 0.032 Uiso 1 1 calc R . . . .
H10B H 0.437635 0.525750 0.312959 0.032 Uiso 1 1 calc R . . . .
C11 C 0.49163(12) 0.77758(17) 0.32118(8) 0.0311(4) Uani 1 1 d . . . . .
H11A H 0.418623 0.772311 0.317212 0.037 Uiso 1 1 calc R . . . .
H11B H 0.508918 0.773172 0.277906 0.037 Uiso 1 1 calc R . . . .
C12 C 0.52921(14) 0.91389(19) 0.35351(9) 0.0413(4) Uani 1 1 d . . . . .
H12A H 0.517535 0.913668 0.397665 0.062 Uiso 1 1 calc GR . . . .
H12B H 0.493820 0.992160 0.330566 0.062 Uiso 1 1 calc GR . . . .
H12C H 0.600344 0.923209 0.353010 0.062 Uiso 1 1 calc GR . . . .
C13 C 0.27213(11) 0.30396(15) 0.49202(7) 0.0205(3) Uani 1 1 d . . . . .
H13 H 0.305252 0.299442 0.537580 0.025 Uiso 1 1 calc R . . . .
C14 C 0.16627(11) 0.24257(16) 0.47631(7) 0.0205(3) Uani 1 1 d . . . . .
H14 H 0.122371 0.290366 0.440471 0.025 Uiso 1 1 calc R . . . .
C15 C 0.11174(11) 0.18069(15) 0.52610(7) 0.0219(3) Uani 1 1 d . . . . .
C16 C 0.16187(12) 0.11745(18) 0.58282(7) 0.0288(4) Uani 1 1 d . . . . .
H16 H 0.232190 0.117283 0.591387 0.035 Uiso 1 1 calc R . . . .
C17 C 0.10836(13) 0.05470(18) 0.62672(8) 0.0338(4) Uani 1 1 d . . . . .
H17 H 0.142916 0.012235 0.664214 0.041 Uiso 1 1 calc R . . . .
C18 C 0.00357(13) 0.05512(17) 0.61485(8) 0.0315(4) Uani 1 1 d . . . . .
H18 H -0.032425 0.013023 0.644211 0.038 Uiso 1 1 calc R . . . .
C19 C -0.04690(12) 0.11854(17) 0.55910(7) 0.0273(3) Uani 1 1 d . . . . .
H19 H -0.117230 0.119861 0.551039 0.033 Uiso 1 1 calc R . . . .
C20 C 0.00657(11) 0.18025(15) 0.51507(7) 0.0237(3) Uani 1 1 d . . . . .
H20 H -0.028410 0.222053 0.477533 0.028 Uiso 1 1 calc R . . . .
C21 C 0.25675(10) 0.16576(15) 0.45617(7) 0.0200(3) Uani 1 1 d . . . . .
H21 H 0.279963 0.081489 0.481965 0.024 Uiso 1 1 calc R . . . .
C22 C 0.26590(10) 0.15750(15) 0.38638(7) 0.0185(3) Uani 1 1 d . . . . .
C23 C 0.26106(10) 0.02528(16) 0.35581(7) 0.0224(3) Uani 1 1 d . . . . .
H23 H 0.253318 -0.056096 0.379725 0.027 Uiso 1 1 calc R . . . .
C24 C 0.26759(11) 0.01322(17) 0.29061(7) 0.0252(3) Uani 1 1 d . . . . .
H24 H 0.261694 -0.075336 0.270624 0.030 Uiso 1 1 calc R . . . .
C25 C 0.28290(11) 0.13291(17) 0.25508(7) 0.0255(3) Uani 1 1 d . . . . .
H25 H 0.288030 0.124929 0.211323 0.031 Uiso 1 1 calc R . . . .
C26 C 0.29055(11) 0.26478(16) 0.28498(7) 0.0214(3) Uani 1 1 d . . . . .
H26 H 0.303420 0.344593 0.261446 0.026 Uiso 1 1 calc R . . . .
C27 C 0.27915(10) 0.27942(15) 0.35015(6) 0.0174(3) Uani 1 1 d . . . . .
C28 C 0.08359(10) 0.48844(16) 0.33478(7) 0.0227(3) Uani 1 1 d . . . . .
C29 C 0.02493(12) 0.53357(17) 0.37950(8) 0.0305(4) Uani 1 1 d . . . . .
H29 H 0.047070 0.606871 0.408252 0.037 Uiso 1 1 calc R . . . .
C30 C -0.06722(13) 0.46808(19) 0.38085(9) 0.0375(4) Uani 1 1 d . . . . .
H30 H -0.108092 0.498979 0.409923 0.045 Uiso 1 1 calc R . . . .
C31 C -0.09846(12) 0.35678(19) 0.33901(9) 0.0370(4) Uani 1 1 d . . . . .
H31 H -0.159135 0.310773 0.341206 0.044 Uiso 1 1 calc R . . . .
C32 C -0.04036(12) 0.31374(19) 0.29416(9) 0.0358(4) Uani 1 1 d . . . . .
H32 H -0.062644 0.239999 0.265698 0.043 Uiso 1 1 calc R . . . .
C33 C 0.05088(11) 0.37928(17) 0.29111(7) 0.0278(3) Uani 1 1 d . . . . .
H33 H 0.089831 0.351091 0.260448 0.033 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 1.4394(11) . ?
S1 O3 1.4409(11) . ?
S1 C3 1.7778(14) . ?
S1 C28 1.7686(15) . ?
O1 C10 1.4302(19) . ?
O1 C11 1.4257(18) . ?
C1 H1 0.9800 . ?
C1 C2 1.508(2) . ?
C1 C3 1.5429(18) . ?
C1 C4 1.493(2) . ?
C2 H2 0.9800 . ?
C2 C3 1.5195(18) . ?
C2 C13 1.493(2) . ?
C3 C27 1.5052(19) . ?
C4 C5 1.405(2) . ?
C4 C9 1.391(2) . ?
C5 C6 1.392(2) . ?
C5 C10 1.501(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.384(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.380(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.387(2) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.498(2) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9800 . ?
C13 C14 1.517(2) . ?
C13 C21 1.4985(19) . ?
C14 H14 0.9800 . ?
C14 C15 1.486(2) . ?
C14 C21 1.531(2) . ?
C15 C16 1.393(2) . ?
C15 C20 1.391(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.387(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.386(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.380(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.385(2) . ?
C20 H20 0.9300 . ?
C21 H21 0.9800 . ?
C21 C22 1.4835(19) . ?
C22 C23 1.396(2) . ?
C22 C27 1.403(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.382(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.383(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.386(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.4002(19) . ?
C28 C29 1.385(2) . ?
C28 C33 1.395(2) . ?
C29 H29 0.9300 . ?
C29 C30 1.386(2) . ?
C30 H30 0.9300 . ?
C30 C31 1.383(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.376(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.382(2) . ?
C33 H33 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
O2 S1 O3 117.62(6) . . ?
O2 S1 C3 107.67(6) . . ?
O2 S1 C28 108.90(7) . . ?
O3 S1 C3 110.53(6) . . ?
O3 S1 C28 109.12(6) . . ?
C28 S1 C3 101.84(6) . . ?
C11 O1 C10 112.00(11) . . ?
C2 C1 H1 113.4 . . ?
C2 C1 C3 59.73(9) . . ?
C3 C1 H1 113.4 . . ?
C4 C1 H1 113.4 . . ?
C4 C1 C2 127.03(13) . . ?
C4 C1 C3 119.18(12) . . ?
C1 C2 H2 112.7 . . ?
C1 C2 C3 61.27(9) . . ?
C3 C2 H2 112.7 . . ?
C13 C2 C1 128.83(12) . . ?
C13 C2 H2 112.7 . . ?
C13 C2 C3 118.29(12) . . ?
C1 C3 S1 116.47(10) . . ?
C2 C3 S1 113.57(10) . . ?
C2 C3 C1 59.00(9) . . ?
C27 C3 S1 116.82(9) . . ?
C27 C3 C1 118.79(11) . . ?
C27 C3 C2 119.60(11) . . ?
C5 C4 C1 118.62(13) . . ?
C9 C4 C1 122.46(13) . . ?
C9 C4 C5 118.88(14) . . ?
C4 C5 C10 120.71(13) . . ?
C6 C5 C4 119.32(14) . . ?
C6 C5 C10 119.96(14) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.18(15) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.45(15) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.22(15) . . ?
C9 C8 H8 119.9 . . ?
C4 C9 H9 119.5 . . ?
C8 C9 C4 120.94(15) . . ?
C8 C9 H9 119.5 . . ?
O1 C10 C5 108.50(11) . . ?
O1 C10 H10A 110.0 . . ?
O1 C10 H10B 110.0 . . ?
C5 C10 H10A 110.0 . . ?
C5 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
O1 C11 H11A 109.9 . . ?
O1 C11 H11B 109.9 . . ?
O1 C11 C12 108.84(13) . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 H11A 109.9 . . ?
C12 C11 H11B 109.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C2 C13 H13 116.6 . . ?
C2 C13 C14 115.70(12) . . ?
C2 C13 C21 118.57(11) . . ?
C14 C13 H13 116.6 . . ?
C21 C13 H13 116.6 . . ?
C21 C13 C14 61.03(9) . . ?
C13 C14 H14 114.2 . . ?
C13 C14 C21 58.89(9) . . ?
C15 C14 C13 123.45(12) . . ?
C15 C14 H14 114.2 . . ?
C15 C14 C21 120.82(12) . . ?
C21 C14 H14 114.2 . . ?
C16 C15 C14 122.52(13) . . ?
C20 C15 C14 119.36(13) . . ?
C20 C15 C16 118.08(14) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 120.91(15) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.19(15) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.41(15) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.37(15) . . ?
C20 C19 H19 119.8 . . ?
C15 C20 H20 119.5 . . ?
C19 C20 C15 121.04(14) . . ?
C19 C20 H20 119.5 . . ?
C13 C21 C14 60.08(9) . . ?
C13 C21 H21 115.2 . . ?
C14 C21 H21 115.2 . . ?
C22 C21 C13 120.55(12) . . ?
C22 C21 C14 119.62(12) . . ?
C22 C21 H21 115.2 . . ?
C23 C22 C21 119.34(13) . . ?
C23 C22 C27 119.00(13) . . ?
C27 C22 C21 121.65(12) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.14(14) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 119.98(14) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.72(13) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.89(14) . . ?
C27 C26 H26 119.6 . . ?
C22 C27 C3 119.95(12) . . ?
C26 C27 C3 120.91(12) . . ?
C26 C27 C22 119.14(13) . . ?
C29 C28 S1 119.18(12) . . ?
C29 C28 C33 120.97(14) . . ?
C33 C28 S1 119.57(12) . . ?
C28 C29 H29 120.4 . . ?
C28 C29 C30 119.13(16) . . ?
C30 C29 H29 120.4 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.07(16) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.43(16) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.47(16) . . ?
C33 C32 H32 119.8 . . ?
C28 C33 H33 120.6 . . ?
C32 C33 C28 118.88(15) . . ?
C32 C33 H33 120.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C3 C27 C22 -132.37(11) . . . . ?
S1 C3 C27 C26 48.58(16) . . . . ?
S1 C28 C29 C30 -173.38(12) . . . . ?
S1 C28 C33 C32 172.15(12) . . . . ?
O2 S1 C3 C1 -34.70(12) . . . . ?
O2 S1 C3 C2 31.07(11) . . . . ?
O2 S1 C3 C27 176.60(10) . . . . ?
O2 S1 C28 C29 -15.46(14) . . . . ?
O2 S1 C28 C33 170.62(11) . . . . ?
O3 S1 C3 C1 95.00(11) . . . . ?
O3 S1 C3 C2 160.77(9) . . . . ?
O3 S1 C3 C27 -53.70(12) . . . . ?
O3 S1 C28 C29 -145.06(12) . . . . ?
O3 S1 C28 C33 41.02(13) . . . . ?
C1 C2 C3 S1 -107.77(11) . . . . ?
C1 C2 C3 C27 107.74(14) . . . . ?
C1 C2 C13 C14 -137.88(14) . . . . ?
C1 C2 C13 C21 -68.37(19) . . . . ?
C1 C3 C27 C22 79.68(16) . . . . ?
C1 C3 C27 C26 -99.38(15) . . . . ?
C1 C4 C5 C6 178.86(13) . . . . ?
C1 C4 C5 C10 0.3(2) . . . . ?
C1 C4 C9 C8 -177.98(13) . . . . ?
C2 C1 C3 S1 102.83(11) . . . . ?
C2 C1 C3 C27 -109.11(13) . . . . ?
C2 C1 C4 C5 160.10(13) . . . . ?
C2 C1 C4 C9 -22.1(2) . . . . ?
C2 C3 C27 C22 11.01(18) . . . . ?
C2 C3 C27 C26 -168.05(12) . . . . ?
C2 C13 C14 C15 -141.54(14) . . . . ?
C2 C13 C14 C21 109.89(13) . . . . ?
C2 C13 C21 C14 -105.25(14) . . . . ?
C2 C13 C21 C22 3.57(19) . . . . ?
C3 S1 C28 C29 98.08(13) . . . . ?
C3 S1 C28 C33 -75.84(13) . . . . ?
C3 C1 C2 C13 104.62(15) . . . . ?
C3 C1 C4 C5 87.68(16) . . . . ?
C3 C1 C4 C9 -94.50(16) . . . . ?
C3 C2 C13 C14 -63.39(16) . . . . ?
C3 C2 C13 C21 6.12(19) . . . . ?
C4 C1 C2 C3 -105.47(15) . . . . ?
C4 C1 C2 C13 -0.8(2) . . . . ?
C4 C1 C3 S1 -138.96(11) . . . . ?
C4 C1 C3 C2 118.21(14) . . . . ?
C4 C1 C3 C27 9.11(18) . . . . ?
C4 C5 C6 C7 -1.0(2) . . . . ?
C4 C5 C10 O1 78.51(16) . . . . ?
C5 C4 C9 C8 -0.2(2) . . . . ?
C5 C6 C7 C8 0.3(3) . . . . ?
C6 C5 C10 O1 -100.04(16) . . . . ?
C6 C7 C8 C9 0.5(2) . . . . ?
C7 C8 C9 C4 -0.6(2) . . . . ?
C9 C4 C5 C6 1.0(2) . . . . ?
C9 C4 C5 C10 -177.61(13) . . . . ?
C10 O1 C11 C12 -176.35(14) . . . . ?
C10 C5 C6 C7 177.53(15) . . . . ?
C11 O1 C10 C5 -165.17(12) . . . . ?
C13 C2 C3 S1 131.10(11) . . . . ?
C13 C2 C3 C1 -121.14(14) . . . . ?
C13 C2 C3 C27 -13.39(18) . . . . ?
C13 C14 C15 C16 -28.7(2) . . . . ?
C13 C14 C15 C20 153.92(14) . . . . ?
C13 C14 C21 C22 -110.33(14) . . . . ?
C13 C21 C22 C23 173.76(12) . . . . ?
C13 C21 C22 C27 -6.4(2) . . . . ?
C14 C13 C21 C22 108.82(14) . . . . ?
C14 C15 C16 C17 -176.85(14) . . . . ?
C14 C15 C20 C19 177.41(13) . . . . ?
C14 C21 C22 C23 -115.55(15) . . . . ?
C14 C21 C22 C27 64.34(18) . . . . ?
C15 C14 C21 C13 -112.93(14) . . . . ?
C15 C14 C21 C22 136.74(14) . . . . ?
C15 C16 C17 C18 -0.5(3) . . . . ?
C16 C15 C20 C19 -0.1(2) . . . . ?
C16 C17 C18 C19 -0.1(3) . . . . ?
C17 C18 C19 C20 0.5(2) . . . . ?
C18 C19 C20 C15 -0.4(2) . . . . ?
C20 C15 C16 C17 0.6(2) . . . . ?
C21 C13 C14 C15 108.57(15) . . . . ?
C21 C14 C15 C16 42.2(2) . . . . ?
C21 C14 C15 C20 -135.16(14) . . . . ?
C21 C22 C23 C24 178.92(13) . . . . ?
C21 C22 C27 C3 -1.08(19) . . . . ?
C21 C22 C27 C26 177.99(12) . . . . ?
C22 C23 C24 C25 2.4(2) . . . . ?
C23 C22 C27 C3 178.81(12) . . . . ?
C23 C22 C27 C26 -2.1(2) . . . . ?
C23 C24 C25 C26 -0.7(2) . . . . ?
C24 C25 C26 C27 -2.5(2) . . . . ?
C25 C26 C27 C3 -177.09(13) . . . . ?
C25 C26 C27 C22 3.9(2) . . . . ?
C27 C22 C23 C24 -1.0(2) . . . . ?
C28 S1 C3 C1 -149.16(10) . . . . ?
C28 S1 C3 C2 -83.39(11) . . . . ?
C28 S1 C3 C27 62.14(11) . . . . ?
C28 C29 C30 C31 1.6(2) . . . . ?
C29 C28 C33 C32 -1.7(2) . . . . ?
C29 C30 C31 C32 -2.4(3) . . . . ?
C30 C31 C32 C33 1.2(3) . . . . ?
C31 C32 C33 C28 0.8(2) . . . . ?
C33 C28 C29 C30 0.5(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 1.798
_oxdiff_exptl_absorpt_empirical_full_min 0.381
