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

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

data_k11110-myc-e(ycm927)_auto-mask
_database_code_depnum_ccdc_archive 'CCDC 2382690'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2024-09-09 deposited with the CCDC.	2024-11-25 downloaded from the CCDC.
;
_audit_creation_date             2022-12-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H23 F2 N O4 S2'
_chemical_formula_sum            'C31 H23 F2 N O4 S2'
_chemical_formula_weight         575.62
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.1425(3)
_cell_length_b                   13.6754(3)
_cell_length_c                   18.9825(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.144(2)
_cell_angle_gamma                90
_cell_volume                     3042.65(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14800
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      26.9960
_cell_measurement_theta_min      1.8940
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.967
_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19630
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.858
_diffrn_ambient_temperature      133(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00  38.00   0.50   13.20    --   10.60 -82.00  60.00  234
  2  ω    -15.00 100.00   0.50   13.20    --   10.60  77.00 -60.00  230
  3  ω    -79.00  36.00   0.50   13.20    --   10.60 -77.00   0.00  230
  4  ω    -79.00  41.00   0.50   13.20    --   10.60 -57.00 120.00  240
  5  ω    -79.00  41.00   0.50   13.20    --   10.60 -57.00  60.00  240
  6  ω    -79.00  38.00   0.50   13.20    --   10.60 -82.00 -90.00  234
  7  ω   -100.00  10.00   0.50   13.20    --  -10.90 -82.00  30.00  220
;
_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      0.0159513000
_diffrn_orient_matrix_UB_12      -0.0168890000
_diffrn_orient_matrix_UB_13      0.0365875000
_diffrn_orient_matrix_UB_21      0.0319454000
_diffrn_orient_matrix_UB_22      -0.0383291000
_diffrn_orient_matrix_UB_23      -0.0103008000
_diffrn_orient_matrix_UB_31      0.0488599000
_diffrn_orient_matrix_UB_32      0.0305967000
_diffrn_orient_matrix_UB_33      0.0072891000
_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                2467
_reflns_number_total             2685
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2685
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0440P)²+4.3156P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.0976
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
S1 \\sim O1 \\sim O2 \\sim F1: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 3.8A
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C11(H11), C12(H12), C14(H14), C15(H15)
3.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.56729(3) 0.47632(3) 0.38348(2) 0.02185(14) Uani 1 1 d . U . . .
F1 F 0.29061(11) 0.86751(12) 0.30219(11) 0.0847(6) Uani 1 1 d . . . . .
O1 O 0.45315(10) 0.47611(9) 0.39213(7) 0.0280(3) Uani 1 1 d . U . . .
O2 O 0.62287(10) 0.38356(9) 0.38268(7) 0.0294(3) Uani 1 1 d . U . . .
N1 N 0.750000 0.69701(14) 0.500000 0.0214(4) Uani 1 2 d S T P . .
C1 C 0.66006(13) 0.64811(12) 0.45924(8) 0.0203(3) Uani 1 1 d . . . . .
C2 C 0.56180(14) 0.70839(12) 0.42004(9) 0.0236(4) Uani 1 1 d . . . . .
C3 C 0.45196(15) 0.68820(13) 0.42514(10) 0.0275(4) Uani 1 1 d . . . . .
H3 H 0.439808 0.636514 0.455687 0.033 Uiso 1 1 calc R U . . .
C4 C 0.36034(16) 0.74255(15) 0.38622(12) 0.0389(5) Uani 1 1 d . . . . .
H4 H 0.285174 0.729318 0.389773 0.047 Uiso 1 1 calc R U . . .
C5 C 0.38088(17) 0.81595(17) 0.34244(15) 0.0518(6) Uani 1 1 d . . . . .
C6 C 0.48795(18) 0.84054(18) 0.33741(15) 0.0570(7) Uani 1 1 d . . . . .
H6 H 0.499155 0.893215 0.307401 0.068 Uiso 1 1 calc R U . . .
C7 C 0.57893(16) 0.78654(15) 0.37722(12) 0.0397(5) Uani 1 1 d . . . . .
H7 H 0.654163 0.802894 0.375376 0.048 Uiso 1 1 calc R U . . .
C8 C 0.66251(13) 0.54582(12) 0.45361(8) 0.0199(3) Uani 1 1 d . . . . .
C9 C 0.750000 0.49438(17) 0.500000 0.0203(5) Uani 1 2 d S T P . .
H9 H 0.749998 0.424917 0.500003 0.024 Uiso 1 2 calc R U P . .
C10 C 0.57051(14) 0.54283(13) 0.30470(9) 0.0236(4) Uani 1 1 d . . . . .
C11 C 0.67494(15) 0.55486(14) 0.28873(10) 0.0295(4) Uani 1 1 d . . . . .
H11 H 0.742059 0.525807 0.318624 0.035 Uiso 1 1 calc R U . . .
C12 C 0.67927(17) 0.60983(16) 0.22858(11) 0.0367(5) Uani 1 1 d . . . . .
H12 H 0.750398 0.618693 0.217339 0.044 Uiso 1 1 calc R U . . .
C13 C 0.58160(17) 0.65267(15) 0.18395(10) 0.0364(5) Uani 1 1 d . . . . .
C14 C 0.47854(17) 0.63844(16) 0.20119(10) 0.0364(5) Uani 1 1 d . . . . .
H14 H 0.411066 0.666515 0.170944 0.044 Uiso 1 1 calc R U . . .
C15 C 0.47191(15) 0.58418(14) 0.26158(9) 0.0296(4) Uani 1 1 d . . . . .
H15 H 0.400983 0.575558 0.273136 0.036 Uiso 1 1 calc R U . . .
C16 C 0.5877(2) 0.7135(2) 0.11873(13) 0.0556(7) Uani 1 1 d . . . . .
H16A H 0.510439 0.732588 0.091581 0.083 Uiso 1 1 calc R U . . .
H16B H 0.623153 0.675124 0.086963 0.083 Uiso 1 1 calc R U . . .
H16C H 0.633299 0.772230 0.135286 0.083 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.4375(12) . ?
S1 O2 1.4388(13) . ?
S1 C8 1.7911(16) . ?
S1 C10 1.7596(17) . ?
F1 C5 1.358(2) . ?
N1 C1 1.3405(19) . ?
N1 C1 1.3406(19) 2_656 ?
C1 C2 1.481(2) . ?
C1 C8 1.404(2) . ?
C2 C3 1.390(2) . ?
C2 C7 1.391(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.367(3) . ?
C5 C6 1.370(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.379(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.382(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(2) . ?
C10 C15 1.382(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.394(3) . ?
C13 C14 1.387(3) . ?
C13 C16 1.509(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(3) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 O2 117.93(8) . . ?
O1 S1 C8 111.75(7) . . ?
O1 S1 C10 109.53(8) . . ?
O2 S1 C8 105.20(7) . . ?
O2 S1 C10 109.40(8) . . ?
C10 S1 C8 101.77(8) . . ?
C1 N1 C1 120.1(2) . 2_656 ?
N1 C1 C2 116.12(15) . . ?
N1 C1 C8 120.72(15) . . ?
C8 C1 C2 123.15(14) . . ?
C3 C2 C1 121.08(15) . . ?
C3 C2 C7 119.08(16) . . ?
C7 C2 C1 119.85(15) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.63(17) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.9 . . ?
C5 C4 C3 118.10(18) . . ?
C5 C4 H4 120.9 . . ?
F1 C5 C4 118.33(18) . . ?
F1 C5 C6 118.32(19) . . ?
C4 C5 C6 123.34(19) . . ?
C5 C6 H6 121.0 . . ?
C5 C6 C7 118.00(19) . . ?
C7 C6 H6 121.0 . . ?
C2 C7 H7 119.6 . . ?
C6 C7 C2 120.74(18) . . ?
C6 C7 H7 119.6 . . ?
C1 C8 S1 124.26(12) . . ?
C9 C8 S1 116.29(14) . . ?
C9 C8 C1 119.12(15) . . ?
C8 C9 C8 118.8(2) . 2_656 ?
C8 C9 H9 120.6 . . ?
C8 C9 H9 120.6 2_656 . ?
C11 C10 S1 118.11(13) . . ?
C15 C10 S1 120.44(13) . . ?
C15 C10 C11 121.42(16) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 C10 118.67(16) . . ?
C12 C11 H11 120.7 . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.45(17) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 C16 120.95(18) . . ?
C14 C13 C12 118.31(17) . . ?
C14 C13 C16 120.74(18) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.42(17) . . ?
C15 C14 H14 119.3 . . ?
C10 C15 C14 118.72(17) . . ?
C10 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C8 C9 C8 168.46(13) . . . 2_656 ?
S1 C10 C11 C12 -177.69(15) . . . . ?
S1 C10 C15 C14 178.12(15) . . . . ?
F1 C5 C6 C7 -178.6(3) . . . . ?
O1 S1 C8 C1 -70.54(15) . . . . ?
O1 S1 C8 C9 116.04(11) . . . . ?
O1 S1 C10 C11 177.32(13) . . . . ?
O1 S1 C10 C15 -0.72(17) . . . . ?
O2 S1 C8 C1 160.33(14) . . . . ?
O2 S1 C8 C9 -13.08(13) . . . . ?
O2 S1 C10 C11 -52.01(16) . . . . ?
O2 S1 C10 C15 129.95(15) . . . . ?
N1 C1 C2 C3 -128.96(16) . . . . ?
N1 C1 C2 C7 51.1(2) . . . . ?
N1 C1 C8 S1 -162.20(10) . . . . ?
N1 C1 C8 C9 11.0(2) . . . . ?
C1 N1 C1 C2 176.05(15) 2_656 . . . ?
C1 N1 C1 C8 -5.52(11) 2_656 . . . ?
C1 C2 C3 C4 -177.57(17) . . . . ?
C1 C2 C7 C6 176.8(2) . . . . ?
C1 C8 C9 C8 -5.32(10) . . . 2_656 ?
C2 C1 C8 S1 16.1(2) . . . . ?
C2 C1 C8 C9 -170.65(13) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
C3 C2 C7 C6 -3.2(3) . . . . ?
C3 C4 C5 F1 177.8(2) . . . . ?
C3 C4 C5 C6 -2.5(4) . . . . ?
C4 C5 C6 C7 1.8(4) . . . . ?
C5 C6 C7 C2 1.2(4) . . . . ?
C7 C2 C3 C4 2.3(3) . . . . ?
C8 S1 C10 C11 58.92(15) . . . . ?
C8 S1 C10 C15 -119.12(15) . . . . ?
C8 C1 C2 C3 52.7(2) . . . . ?
C8 C1 C2 C7 -127.3(2) . . . . ?
C10 S1 C8 C1 46.25(16) . . . . ?
C10 S1 C8 C9 -127.17(11) . . . . ?
C10 C11 C12 C13 -0.3(3) . . . . ?
C11 C10 C15 C14 0.1(3) . . . . ?
C11 C12 C13 C14 -0.3(3) . . . . ?
C11 C12 C13 C16 179.4(2) . . . . ?
C12 C13 C14 C15 0.8(3) . . . . ?
C13 C14 C15 C10 -0.7(3) . . . . ?
C15 C10 C11 C12 0.3(3) . . . . ?
C16 C13 C14 C15 -178.9(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 1.775
_oxdiff_exptl_absorpt_empirical_full_min 0.563
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_K11110-MYC-A(YCM5285)
_database_code_depnum_ccdc_archive 'CCDC 2382692'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2024-09-09 deposited with the CCDC.	2024-11-25 downloaded from the CCDC.
;
_audit_creation_date             2022-10-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H32 O8 S2'
_chemical_formula_sum            'C33 H32 O8 S2'
_chemical_formula_weight         620.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.3904(6)
_cell_length_b                   21.7691(7)
_cell_length_c                   12.4795(6)
_cell_angle_alpha                90
_cell_angle_beta                 117.735(6)
_cell_angle_gamma                90
_cell_volume                     2979.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24562
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      26.7620
_cell_measurement_theta_min      1.8670
_shelx_estimated_absorpt_T_max   0.934
_shelx_estimated_absorpt_T_min   0.913
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            59375
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.871
_diffrn_ambient_temperature      130(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  35.00   0.50   26.42    --   10.60 -69.00-117.00  228
  2  ω     31.00  57.00   0.50   26.42    --   10.60  69.00  14.00   52
  3  ω     11.00  37.00   0.50   26.42    --  -10.90  69.00  14.00   52
  4  ω    -60.00   5.00   0.50   26.42    --  -10.90 -69.00-117.00  130
  5  ω     -2.00  44.00   0.50   26.42    --   10.60  82.00  90.00   92
  6  ω     -6.00  28.00   0.50   26.42    --   10.60  82.00   0.00   68
  7  ω    -15.00 100.00   0.50   26.42    --   10.60  77.00-120.00  230
  8  ω    -44.00  37.00   0.50   26.42    --   10.60 -80.00 131.08  162
  9  ω    -17.00  69.00   0.50   26.42    --   10.60  82.00  60.00  172
 10  ω     18.00  84.00   0.50   26.42    --   10.60  82.00  30.00  132
 11  ω     28.00 100.00   0.50   26.42    --   10.60  82.00 150.00  144
 12  ω    -78.00 -48.00   0.50   26.42    --   10.60 -80.00 131.08   60
 13  ω    -17.00  55.00   0.50   26.42    --   10.60  82.00 -90.00  144
 14  ω     49.00  95.00   0.50   26.42    --   10.60  77.00 120.00   92
 15  ω     65.00  99.00   0.50   26.42    --   10.60  82.00 -90.00   68
 16  ω    -17.00  30.00   0.50   26.42    --   10.60  82.00-180.00   94
 17  ω     44.00  70.00   0.50   26.42    --   10.60  82.00-180.00   52
 18  ω     -4.00 100.00   0.50   26.42    --   10.60  82.00 -60.00  208
 19  ω      1.00  27.00   0.50   26.42    --   10.60  77.00  60.00   52
 20  ω     51.00  77.00   0.50   26.42    --   10.60  77.00  60.00   52
 21  ω     -9.00  17.00   0.50   26.42    --  -10.90 -82.00   0.00   52
 22  ω    -58.00 -32.00   0.50   26.42    --  -10.90 -82.00   0.00   52
 23  ω    -24.00   2.00   0.50   26.42    --  -10.90 -82.00-150.00   52
 24  ω    -27.00  76.00   0.50   26.42    --  -10.90  57.00   0.00  206
;
_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      0.0445079000
_diffrn_orient_matrix_UB_12      0.0159091000
_diffrn_orient_matrix_UB_13      0.0511211000
_diffrn_orient_matrix_UB_21      -0.0111342000
_diffrn_orient_matrix_UB_22      -0.0198567000
_diffrn_orient_matrix_UB_23      0.0388476000
_diffrn_orient_matrix_UB_31      0.0455614000
_diffrn_orient_matrix_UB_32      -0.0203488000
_diffrn_orient_matrix_UB_33      0.0019743000
_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                4378
_reflns_number_total             5233
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.477
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         5233
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0717
_refine_ls_restrained_S_all      1.019
_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)+(0.0682P)²+9.1389P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1724
_refine_ls_wR_factor_ref         0.1793
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C20, C25, C24, C23, C22, C21
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
3. Uiso/Uaniso restraints and constraints
C22 \\sim C21 \\sim C20 \\sim C25 \\sim C24 \\sim C23: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C23) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C20)
\\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C24) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
4.a Ternary CH refined with riding coordinates:
 C8(H8), C18(H18)
4.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B)
4.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C11(H11), C2(H2), C6(H6), C14(H14), C15(H15), C3(H3), C5(H5),
 C28(H28), C32(H32), C29(H29), C21(H21), C25(H25), C31(H31), C24(H24), C22(H22)
4.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C33(H33A,H33B,H33C), C7(H7A,H7B,H7C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.61098(9) 0.39846(4) 0.52568(8) 0.0283(2) Uani 1 1 d . . . . .
S2 S 0.41616(9) 0.38692(5) 0.78947(9) 0.0334(3) Uani 1 1 d . . . . .
O4 O -0.0227(2) 0.41938(12) 0.0945(2) 0.0383(7) Uani 1 1 d . . . . .
O2 O 0.5484(3) 0.40513(12) 0.3961(2) 0.0370(7) Uani 1 1 d . . . . .
O3 O 0.4372(2) 0.27283(11) 0.4785(2) 0.0370(7) Uani 1 1 d . . . . .
O6 O 0.3679(3) 0.36255(14) 0.8659(3) 0.0416(7) Uani 1 1 d . . . . .
O1 O 0.6677(3) 0.45100(12) 0.6004(3) 0.0395(7) Uani 1 1 d . . . . .
O7 O 0.6579(3) 0.30392(13) 0.9392(2) 0.0414(7) Uani 1 1 d . . . . .
O5 O 0.3341(3) 0.41462(14) 0.6760(3) 0.0444(7) Uani 1 1 d . . . . .
C1 C 0.7222(3) 0.34068(16) 0.5646(3) 0.0281(8) Uani 1 1 d . . . . .
C8 C 0.5010(3) 0.37044(16) 0.5710(3) 0.0247(7) Uani 1 1 d . . . . .
H8 H 0.454044 0.406448 0.577130 0.030 Uiso 1 1 calc R U . . .
C10 C 0.2982(3) 0.35235(15) 0.3735(3) 0.0238(7) Uani 1 1 d . . . . .
C17 C 0.5663(3) 0.34061(17) 0.6952(3) 0.0260(8) Uani 1 1 d . . . . .
H17A H 0.629660 0.369339 0.750607 0.031 Uiso 1 1 calc R U . . .
H17B H 0.608460 0.303307 0.688425 0.031 Uiso 1 1 calc R U . . .
C12 C 0.1214(3) 0.33498(17) 0.1796(3) 0.0291(8) Uani 1 1 d . . . . .
H12 H 0.075534 0.308623 0.113024 0.035 Uiso 1 1 calc R U . . .
C11 C 0.2291(3) 0.31500(16) 0.2747(3) 0.0271(8) Uani 1 1 d . . . . .
H11 H 0.256865 0.274557 0.272559 0.032 Uiso 1 1 calc R U . . .
C13 C 0.0807(3) 0.39433(17) 0.1826(3) 0.0287(8) Uani 1 1 d . . . . .
C19 C 0.5585(3) 0.28413(17) 0.8667(3) 0.0297(8) Uani 1 1 d . . . . .
C2 C 0.8322(4) 0.34663(18) 0.6686(3) 0.0340(9) Uani 1 1 d . . . . .
H2 H 0.847400 0.381337 0.719819 0.041 Uiso 1 1 calc R U . . .
C9 C 0.4108(3) 0.32718(16) 0.4719(3) 0.0266(8) Uani 1 1 d . . . . .
C18 C 0.4853(3) 0.32251(17) 0.7525(3) 0.0278(8) Uani 1 1 d . . . . .
H18 H 0.418055 0.296082 0.693139 0.033 Uiso 1 1 calc R U . . .
C6 C 0.6996(4) 0.29000(18) 0.4892(4) 0.0347(9) Uani 1 1 d . . . . .
H6 H 0.623879 0.286035 0.417835 0.042 Uiso 1 1 calc R U . . .
C14 C 0.1496(4) 0.43262(17) 0.2799(3) 0.0349(9) Uani 1 1 d . . . . .
H14 H 0.122405 0.473229 0.281636 0.042 Uiso 1 1 calc R U . . .
C27 C 0.5329(4) 0.43949(18) 0.8720(4) 0.0334(9) Uani 1 1 d . . . . .
C15 C 0.2565(3) 0.41201(17) 0.3732(3) 0.0324(8) Uani 1 1 d . . . . .
H15 H 0.303079 0.438727 0.438912 0.039 Uiso 1 1 calc R U . . .
C4 C 0.8986(4) 0.24997(19) 0.6236(4) 0.0383(10) Uani 1 1 d . . . . .
C3 C 0.9198(4) 0.3015(2) 0.6972(4) 0.0393(10) Uani 1 1 d . . . . .
H3 H 0.995760 0.305586 0.768255 0.047 Uiso 1 1 calc R U . . .
C20 C 0.5108(4) 0.22597(18) 0.8879(4) 0.0364(7) Uani 1 1 d . U . . .
C30 C 0.7223(4) 0.52130(18) 0.9993(4) 0.0414(10) Uani 1 1 d . . . . .
C5 C 0.7883(4) 0.24559(19) 0.5194(4) 0.0388(10) Uani 1 1 d . . . . .
H5 H 0.773394 0.211229 0.467413 0.047 Uiso 1 1 calc R U . . .
C28 C 0.5597(4) 0.48594(18) 0.8113(4) 0.0390(10) Uani 1 1 d . . . . .
H28 H 0.513475 0.489854 0.725926 0.047 Uiso 1 1 calc R U . . .
C16 C -0.0990(4) 0.3817(2) -0.0056(4) 0.0464(11) Uani 1 1 d . . . . .
H16A H -0.169432 0.405651 -0.062505 0.070 Uiso 1 1 calc R U . . .
H16B H -0.127342 0.346462 0.023398 0.070 Uiso 1 1 calc R U . . .
H16C H -0.052909 0.367073 -0.046486 0.070 Uiso 1 1 calc R U . . .
C32 C 0.5986(4) 0.4349(2) 0.9966(4) 0.0426(10) Uani 1 1 d . . . . .
H32 H 0.579279 0.403886 1.038509 0.051 Uiso 1 1 calc R U . . .
C29 C 0.6533(5) 0.52598(19) 0.8755(4) 0.0441(11) Uani 1 1 d . . . . .
H29 H 0.670873 0.557681 0.833662 0.053 Uiso 1 1 calc R U . . .
C23 C 0.4480(6) 0.1175(2) 0.9573(5) 0.0604(10) Uani 1 1 d . U . . .
C21 C 0.5863(5) 0.1953(2) 0.9974(5) 0.0522(10) Uani 1 1 d . U . . .
H21 H 0.663825 0.212607 1.048608 0.063 Uiso 1 1 calc R U . . .
C25 C 0.4014(5) 0.1998(2) 0.8109(5) 0.0525(9) Uani 1 1 d . U . . .
H25 H 0.348063 0.218962 0.736423 0.063 Uiso 1 1 calc R U . . .
C31 C 0.6926(5) 0.4757(2) 1.0598(4) 0.0487(11) Uani 1 1 d . . . . .
H31 H 0.737486 0.472673 1.145386 0.058 Uiso 1 1 calc R U . . .
C33 C 0.8292(5) 0.5630(2) 1.0690(5) 0.0562(13) Uani 1 1 d . . . . .
H33A H 0.904521 0.542321 1.081700 0.084 Uiso 1 1 calc R U . . .
H33B H 0.833500 0.572746 1.147539 0.084 Uiso 1 1 calc R U . . .
H33C H 0.819197 0.600944 1.023171 0.084 Uiso 1 1 calc R U . . .
C24 C 0.3692(5) 0.1418(2) 0.8468(5) 0.0569(10) Uani 1 1 d . U . . .
H24 H 0.295483 0.121321 0.794978 0.068 Uiso 1 1 calc R U . . .
C7 C 0.9936(5) 0.2006(2) 0.6555(4) 0.0574(14) Uani 1 1 d . . . . .
H7A H 1.074990 0.219157 0.694961 0.086 Uiso 1 1 calc R U . . .
H7B H 0.982048 0.179402 0.581557 0.086 Uiso 1 1 calc R U . . .
H7C H 0.985737 0.171004 0.710618 0.086 Uiso 1 1 calc R U . . .
C22 C 0.5548(5) 0.1430(2) 1.0334(5) 0.0586(11) Uani 1 1 d . U . . .
H22 H 0.606382 0.124907 1.109633 0.070 Uiso 1 1 calc R U . . .
O8 O 0.4213(4) 0.06372(17) 1.0030(3) 0.0696(11) Uani 1 1 d . . . . .
C26 C 0.3285(6) 0.0285(3) 0.9250(6) 0.084(2) Uani 1 1 d . . . . .
H26A H 0.351329 0.009252 0.867470 0.126 Uiso 1 1 calc R U . . .
H26B H 0.256033 0.054125 0.880921 0.126 Uiso 1 1 calc R U . . .
H26C H 0.310776 -0.003408 0.969922 0.126 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.439(3) . ?
S1 O1 1.435(3) . ?
S1 C1 1.759(4) . ?
S1 C8 1.807(4) . ?
S2 O6 1.442(3) . ?
S2 O5 1.436(3) . ?
S2 C18 1.811(4) . ?
S2 C27 1.754(4) . ?
O4 C13 1.355(4) . ?
O4 C16 1.424(5) . ?
O3 C9 1.220(4) . ?
O7 C19 1.218(5) . ?
C1 C2 1.384(5) . ?
C1 C6 1.391(5) . ?
C8 H8 1.0000 . ?
C8 C17 1.520(5) . ?
C8 C9 1.542(5) . ?
C10 C11 1.390(5) . ?
C10 C9 1.469(5) . ?
C10 C15 1.397(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.530(5) . ?
C12 H12 0.9500 . ?
C12 C11 1.381(5) . ?
C12 C13 1.393(5) . ?
C11 H11 0.9500 . ?
C13 C14 1.390(5) . ?
C19 C18 1.532(5) . ?
C19 C20 1.472(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(6) . ?
C18 H18 1.0000 . ?
C6 H6 0.9500 . ?
C6 C5 1.378(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.370(5) . ?
C27 C28 1.393(5) . ?
C27 C32 1.383(6) . ?
C15 H15 0.9500 . ?
C4 C3 1.395(6) . ?
C4 C5 1.383(6) . ?
C4 C7 1.505(6) . ?
C3 H3 0.9500 . ?
C20 C21 1.413(6) . ?
C20 C25 1.368(6) . ?
C30 C29 1.378(6) . ?
C30 C31 1.396(6) . ?
C30 C33 1.503(6) . ?
C5 H5 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.372(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C32 H32 0.9500 . ?
C32 C31 1.383(6) . ?
C29 H29 0.9500 . ?
C23 C24 1.372(8) . ?
C23 C22 1.339(8) . ?
C23 O8 1.407(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.347(6) . ?
C25 H25 0.9500 . ?
C25 C24 1.457(7) . ?
C31 H31 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C24 H24 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C22 H22 0.9500 . ?
O8 C26 1.347(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 C1 109.00(17) . . ?
O2 S1 C8 107.17(16) . . ?
O1 S1 O2 119.61(17) . . ?
O1 S1 C1 107.88(18) . . ?
O1 S1 C8 106.15(16) . . ?
C1 S1 C8 106.27(16) . . ?
O6 S2 C18 105.94(17) . . ?
O6 S2 C27 109.54(18) . . ?
O5 S2 O6 119.03(18) . . ?
O5 S2 C18 106.00(17) . . ?
O5 S2 C27 108.47(19) . . ?
C27 S2 C18 107.22(18) . . ?
C13 O4 C16 118.1(3) . . ?
C2 C1 S1 119.7(3) . . ?
C2 C1 C6 120.6(4) . . ?
C6 C1 S1 119.7(3) . . ?
S1 C8 H8 108.0 . . ?
C17 C8 S1 110.0(2) . . ?
C17 C8 H8 108.0 . . ?
C17 C8 C9 113.6(3) . . ?
C9 C8 S1 109.0(2) . . ?
C9 C8 H8 108.0 . . ?
C11 C10 C9 118.5(3) . . ?
C11 C10 C15 117.9(3) . . ?
C15 C10 C9 123.7(3) . . ?
C8 C17 H17A 108.4 . . ?
C8 C17 H17B 108.4 . . ?
C8 C17 C18 115.6(3) . . ?
H17A C17 H17B 107.4 . . ?
C18 C17 H17A 108.4 . . ?
C18 C17 H17B 108.4 . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.1(3) . . ?
C13 C12 H12 120.5 . . ?
C10 C11 H11 119.0 . . ?
C12 C11 C10 121.9(3) . . ?
C12 C11 H11 119.0 . . ?
O4 C13 C12 124.6(3) . . ?
O4 C13 C14 115.6(3) . . ?
C14 C13 C12 119.8(3) . . ?
O7 C19 C18 117.0(3) . . ?
O7 C19 C20 121.5(4) . . ?
C20 C19 C18 121.5(3) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.2(4) . . ?
C3 C2 H2 120.4 . . ?
O3 C9 C8 117.8(3) . . ?
O3 C9 C10 122.6(3) . . ?
C10 C9 C8 119.6(3) . . ?
S2 C18 H18 107.7 . . ?
C17 C18 S2 114.2(3) . . ?
C17 C18 C19 110.0(3) . . ?
C17 C18 H18 107.7 . . ?
C19 C18 S2 109.3(2) . . ?
C19 C18 H18 107.7 . . ?
C1 C6 H6 120.4 . . ?
C5 C6 C1 119.2(4) . . ?
C5 C6 H6 120.4 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 H14 119.9 . . ?
C28 C27 S2 119.7(3) . . ?
C32 C27 S2 120.4(3) . . ?
C32 C27 C28 120.0(4) . . ?
C10 C15 H15 119.5 . . ?
C14 C15 C10 121.1(3) . . ?
C14 C15 H15 119.5 . . ?
C3 C4 C7 121.0(4) . . ?
C5 C4 C3 118.4(4) . . ?
C5 C4 C7 120.6(4) . . ?
C2 C3 C4 121.1(4) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C21 C20 C19 116.1(4) . . ?
C25 C20 C19 125.5(4) . . ?
C25 C20 C21 118.4(4) . . ?
C29 C30 C31 118.4(4) . . ?
C29 C30 C33 121.6(4) . . ?
C31 C30 C33 119.9(4) . . ?
C6 C5 C4 121.5(4) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.6(4) . . ?
C29 C28 H28 120.2 . . ?
O4 C16 H16A 109.5 . . ?
O4 C16 H16B 109.5 . . ?
O4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C27 C32 H32 120.2 . . ?
C31 C32 C27 119.5(4) . . ?
C31 C32 H32 120.2 . . ?
C30 C29 H29 119.2 . . ?
C28 C29 C30 121.5(4) . . ?
C28 C29 H29 119.2 . . ?
C24 C23 O8 122.5(5) . . ?
C22 C23 C24 124.0(5) . . ?
C22 C23 O8 113.5(5) . . ?
C20 C21 H21 118.0 . . ?
C22 C21 C20 123.9(5) . . ?
C22 C21 H21 118.0 . . ?
C20 C25 H25 121.0 . . ?
C20 C25 C24 117.9(5) . . ?
C24 C25 H25 121.0 . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.9(4) . . ?
C32 C31 H31 119.6 . . ?
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 . . ?
C23 C24 C25 118.4(5) . . ?
C23 C24 H24 120.8 . . ?
C25 C24 H24 120.8 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C23 C22 C21 117.3(5) . . ?
C23 C22 H22 121.4 . . ?
C21 C22 H22 121.4 . . ?
C26 O8 C23 117.5(5) . . ?
O8 C26 H26A 109.5 . . ?
O8 C26 H26B 109.5 . . ?
O8 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C2 C3 -178.9(3) . . . . ?
S1 C1 C6 C5 178.7(3) . . . . ?
S1 C8 C17 C18 172.1(3) . . . . ?
S1 C8 C9 O3 88.5(4) . . . . ?
S1 C8 C9 C10 -90.8(3) . . . . ?
S2 C27 C28 C29 -178.2(3) . . . . ?
S2 C27 C32 C31 178.2(3) . . . . ?
O4 C13 C14 C15 -179.3(4) . . . . ?
O2 S1 C1 C2 144.0(3) . . . . ?
O2 S1 C1 C6 -34.8(3) . . . . ?
O2 S1 C8 C17 159.4(2) . . . . ?
O2 S1 C8 C9 34.3(3) . . . . ?
O6 S2 C18 C17 -167.2(3) . . . . ?
O6 S2 C18 C19 -43.5(3) . . . . ?
O6 S2 C27 C28 -154.4(3) . . . . ?
O6 S2 C27 C32 25.9(4) . . . . ?
O1 S1 C1 C2 12.7(3) . . . . ?
O1 S1 C1 C6 -166.1(3) . . . . ?
O1 S1 C8 C17 -71.7(3) . . . . ?
O1 S1 C8 C9 163.2(2) . . . . ?
O7 C19 C18 S2 -77.7(4) . . . . ?
O7 C19 C18 C17 48.5(4) . . . . ?
O7 C19 C20 C21 0.8(6) . . . . ?
O7 C19 C20 C25 -179.0(4) . . . . ?
O5 S2 C18 C17 65.4(3) . . . . ?
O5 S2 C18 C19 -170.9(2) . . . . ?
O5 S2 C27 C28 -23.0(4) . . . . ?
O5 S2 C27 C32 157.3(3) . . . . ?
C1 S1 C8 C17 43.0(3) . . . . ?
C1 S1 C8 C9 -82.1(3) . . . . ?
C1 C2 C3 C4 -0.5(6) . . . . ?
C1 C6 C5 C4 0.8(6) . . . . ?
C8 S1 C1 C2 -100.8(3) . . . . ?
C8 S1 C1 C6 80.4(3) . . . . ?
C8 C17 C18 S2 -65.6(4) . . . . ?
C8 C17 C18 C19 171.0(3) . . . . ?
C17 C8 C9 O3 -34.5(5) . . . . ?
C17 C8 C9 C10 146.2(3) . . . . ?
C12 C13 C14 C15 -0.6(6) . . . . ?
C11 C10 C9 O3 -10.2(5) . . . . ?
C11 C10 C9 C8 169.0(3) . . . . ?
C11 C10 C15 C14 1.4(6) . . . . ?
C11 C12 C13 O4 179.4(3) . . . . ?
C11 C12 C13 C14 0.8(6) . . . . ?
C13 C12 C11 C10 0.1(5) . . . . ?
C13 C14 C15 C10 -0.5(6) . . . . ?
C19 C20 C21 C22 177.3(4) . . . . ?
C19 C20 C25 C24 179.8(4) . . . . ?
C2 C1 C6 C5 0.0(6) . . . . ?
C9 C8 C17 C18 -65.4(4) . . . . ?
C9 C10 C11 C12 178.9(3) . . . . ?
C9 C10 C15 C14 -178.8(4) . . . . ?
C18 S2 C27 C28 91.1(3) . . . . ?
C18 S2 C27 C32 -88.6(4) . . . . ?
C18 C19 C20 C21 -179.1(4) . . . . ?
C18 C19 C20 C25 1.1(6) . . . . ?
C6 C1 C2 C3 -0.1(6) . . . . ?
C27 S2 C18 C17 -50.3(3) . . . . ?
C27 S2 C18 C19 73.4(3) . . . . ?
C27 C28 C29 C30 0.3(6) . . . . ?
C27 C32 C31 C30 -0.3(7) . . . . ?
C15 C10 C11 C12 -1.2(5) . . . . ?
C15 C10 C9 O3 169.9(4) . . . . ?
C15 C10 C9 C8 -10.9(5) . . . . ?
C3 C4 C5 C6 -1.4(6) . . . . ?
C20 C19 C18 S2 102.2(3) . . . . ?
C20 C19 C18 C17 -131.6(3) . . . . ?
C20 C21 C22 C23 3.3(8) . . . . ?
C20 C25 C24 C23 2.2(7) . . . . ?
C5 C4 C3 C2 1.3(6) . . . . ?
C28 C27 C32 C31 -1.5(6) . . . . ?
C16 O4 C13 C12 3.4(6) . . . . ?
C16 O4 C13 C14 -177.9(4) . . . . ?
C32 C27 C28 C29 1.5(6) . . . . ?
C29 C30 C31 C32 2.1(7) . . . . ?
C21 C20 C25 C24 0.1(6) . . . . ?
C25 C20 C21 C22 -3.0(7) . . . . ?
C31 C30 C29 C28 -2.1(6) . . . . ?
C33 C30 C29 C28 176.6(4) . . . . ?
C33 C30 C31 C32 -176.6(4) . . . . ?
C24 C23 C22 C21 -0.8(8) . . . . ?
C24 C23 O8 C26 14.5(7) . . . . ?
C7 C4 C3 C2 -179.4(4) . . . . ?
C7 C4 C5 C6 179.3(4) . . . . ?
C22 C23 C24 C25 -1.9(7) . . . . ?
C22 C23 O8 C26 -167.4(5) . . . . ?
O8 C23 C24 C25 175.9(4) . . . . ?
O8 C23 C22 C21 -178.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.535
_oxdiff_exptl_absorpt_empirical_full_min 0.426
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_k11109-myc-h(ycm1625)_auto
_database_code_depnum_ccdc_archive 'CCDC 2382691'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2024-09-09 deposited with the CCDC.	2024-11-25 downloaded from the CCDC.
;
_audit_creation_date             2022-09-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C29 H21 N O4 S2)'
_chemical_formula_sum            'C58 H42 N2 O8 S4'
_chemical_formula_weight         1023.17
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   16.1179(3)
_cell_length_b                   12.2499(2)
_cell_length_c                   26.8761(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5306.49(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23522
_cell_measurement_temperature    130()
_cell_measurement_theta_max      26.9920
_cell_measurement_theta_min      1.8250
_shelx_estimated_absorpt_T_max   0.954
_shelx_estimated_absorpt_T_min   0.912
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.4
_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  0.0266
_diffrn_reflns_av_unetI/netI     0.0280
_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       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            36279
_diffrn_reflns_point_group_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.827
_diffrn_ambient_temperature      130(2)
_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    -15.00 100.00   0.50   13.07    --   10.60  77.00 -90.00  230
  2  ω     -3.00  87.00   0.50   13.07    --   10.60  77.00-150.00  180
  3  ω    -17.00  90.00   0.50   13.07    --   10.60  82.00-180.00  214
  4  ω    -15.00  19.00   0.50   13.07    --   10.60  77.00 120.00   68
  5  ω     58.00  92.00   0.50   13.07    --   10.60  77.00 120.00   68
  6  ω     13.00  54.00   0.50   13.07    --  -10.90  57.00 -30.00   82
  7  ω    -40.00 -14.00   0.50   13.07    --  -10.90  57.00 -30.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.838
_reflns_Friedel_fraction_full    0.877
_reflns_Friedel_fraction_max     0.876
_reflns_number_gt                8031
_reflns_number_total             8765
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 
;
 Flack x determined using 3314 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.070(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         8765
_refine_ls_number_restraints     361
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0501
_refine_ls_restrained_S_all      1.159
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0535P)²+7.0473P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1244
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
O2 \\sim O7 \\sim O1 \\sim O8 \\sim O3 \\sim O4 \\sim O5 \\sim O6 \\sim C4
\\sim C19 \\sim C53 \\sim C2 \\sim C8 \\sim C3 \\sim C48 \\sim C41 \\sim C1
\\sim C58 \\sim C5 \\sim C33 \\sim C6 \\sim C7 \\sim C22 \\sim C21 \\sim C34
\\sim C11 \\sim C20 \\sim C56 \\sim C57 \\sim C30 \\sim C42 \\sim C35 \\sim C18
\\sim C32 \\sim C12 \\sim C47 \\sim C29 \\sim C54 \\sim C36 \\sim C52 \\sim C23
\\sim C13 \\sim C50 \\sim C31 \\sim C24 \\sim C55 \\sim C28 \\sim C46 \\sim C49
\\sim C45 \\sim C37 \\sim C27 \\sim C44 \\sim C43 \\sim C51 \\sim C15 \\sim C26
\\sim C10 \\sim C9 \\sim C14 \\sim C40 \\sim C38 \\sim C25 \\sim C17 \\sim C39
\\sim C16: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
within 2A
3.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C8(H8), C3(H3), C48(H48), C58(H58), C7(H7), C22(H22), C21(H21),
 C11(H11), C20(H20), C56(H56), C57(H57), C42(H42), C32(H32), C29(H29), C54(H54),
  C36(H36), C52(H52), C23(H23), C13(H13), C50(H50), C55(H55), C28(H28),
 C46(H46), C49(H49), C45(H45), C37(H37), C27(H27), C44(H44), C43(H43), C51(H51),
  C15(H15), C26(H26), C10(H10), C9(H9), C14(H14), C40(H40), C38(H38), C25(H25),
 C17(H17), C39(H39), C16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.46494(8) 0.01292(10) 0.27857(5) 0.0243(3) Uani 1 1 d . . . . .
S4 S 0.31165(8) 0.49298(11) 0.72220(5) 0.0278(3) Uani 1 1 d . . . . .
S2 S 0.24604(8) 0.19654(10) 0.40351(5) 0.0282(3) Uani 1 1 d . . . . .
S3 S 0.10171(9) 0.30151(13) 0.59526(6) 0.0398(4) Uani 1 1 d . . . . .
O2 O 0.4441(2) -0.0465(3) 0.23422(13) 0.0326(9) Uani 1 1 d . . . . .
O7 O 0.3208(2) 0.3771(3) 0.72685(17) 0.0383(10) Uani 1 1 d . . . . .
O1 O 0.4751(2) 0.1299(3) 0.27516(15) 0.0332(9) Uani 1 1 d . . . . .
O8 O 0.2910(2) 0.5556(3) 0.76589(14) 0.0351(9) Uani 1 1 d . . . . .
O3 O 0.2686(3) 0.2150(3) 0.45454(15) 0.0410(10) Uani 1 1 d . . . . .
O4 O 0.2697(2) 0.2773(3) 0.36746(15) 0.0358(9) Uani 1 1 d . . . . .
O5 O 0.1275(3) 0.2204(3) 0.6308(2) 0.0504(12) Uani 1 1 d . . . . .
N1 N 0.3032(3) -0.1226(3) 0.37694(16) 0.0246(9) Uani 1 1 d . . . . .
N2 N 0.1496(3) 0.6230(4) 0.62184(17) 0.0288(10) Uani 1 1 d . . . . .
O6 O 0.1243(3) 0.2873(4) 0.54435(19) 0.0643(15) Uani 1 1 d . . . . .
C4 C 0.2914(3) 0.0716(4) 0.38234(19) 0.0258(7) Uani 1 1 d . U . . .
C19 C 0.5814(3) -0.1471(4) 0.2919(2) 0.0280(7) Uani 1 1 d . U . . .
H19 H 0.549590 -0.190440 0.269673 0.034 Uiso 1 1 calc R U . . .
C53 C 0.4033(3) 0.5455(4) 0.6959(2) 0.0262(7) Uani 1 1 d . U . . .
C2 C 0.3859(3) -0.0089(4) 0.32453(19) 0.0244(7) Uani 1 1 d . U . . .
C8 C 0.3963(4) -0.3529(5) 0.2549(2) 0.0361(7) Uani 1 1 d . U . . .
H8 H 0.382394 -0.376532 0.222268 0.043 Uiso 1 1 calc R U . . .
C3 C 0.3513(3) 0.0827(4) 0.34530(19) 0.0243(7) Uani 1 1 d . U . . .
H3 H 0.368006 0.153152 0.334500 0.029 Uiso 1 1 calc R U . . .
C48 C -0.0409(4) 0.3227(5) 0.6471(3) 0.0390(8) Uani 1 1 d . U . . .
H48 H -0.006418 0.324702 0.675733 0.047 Uiso 1 1 calc R U . . .
C41 C 0.2340(3) 0.7220(4) 0.6784(2) 0.0297(6) Uani 1 1 d . U . . .
C1 C 0.3587(3) -0.1125(4) 0.3401(2) 0.0261(7) Uani 1 1 d . U . . .
C58 C 0.4305(3) 0.6493(4) 0.7077(2) 0.0267(7) Uani 1 1 d . U . . .
H58 H 0.399327 0.693910 0.729728 0.032 Uiso 1 1 calc R U . . .
C5 C 0.2700(3) -0.0330(4) 0.3986(2) 0.0291(7) Uani 1 1 d . U . . .
C33 C 0.2340(3) 0.5135(4) 0.6755(2) 0.0272(7) Uani 1 1 d . U . . .
C6 C 0.3886(3) -0.2189(4) 0.3197(2) 0.0296(6) Uani 1 1 d . U . . .
C7 C 0.3699(3) -0.2519(5) 0.2720(2) 0.0325(7) Uani 1 1 d . U . . .
H7 H 0.338759 -0.205303 0.250751 0.039 Uiso 1 1 calc R U . . .
C22 C 0.6718(3) -0.0210(4) 0.3591(2) 0.0316(7) Uani 1 1 d . U . . .
H22 H 0.702696 0.020661 0.382487 0.038 Uiso 1 1 calc R U . . .
C21 C 0.6989(3) -0.1246(5) 0.3454(2) 0.0318(7) Uani 1 1 d . U . . .
H21 H 0.748751 -0.152750 0.359233 0.038 Uiso 1 1 calc R U . . .
C34 C 0.2050(3) 0.6154(4) 0.6590(2) 0.0272(7) Uani 1 1 d . U . . .
C11 C 0.4329(4) -0.2875(4) 0.3509(2) 0.0332(7) Uani 1 1 d . U . . .
H11 H 0.443857 -0.266076 0.384176 0.040 Uiso 1 1 calc R U . . .
C20 C 0.6545(3) -0.1864(5) 0.3123(2) 0.0304(7) Uani 1 1 d . U . . .
H20 H 0.674058 -0.256817 0.303282 0.037 Uiso 1 1 calc R U . . .
C56 C 0.5485(3) 0.6210(5) 0.6551(2) 0.0302(7) Uani 1 1 d . U . . .
H56 H 0.598233 0.647781 0.640559 0.036 Uiso 1 1 calc R U . . .
C57 C 0.5034(3) 0.6873(5) 0.6870(2) 0.0286(7) Uani 1 1 d . U . . .
H57 H 0.522615 0.758676 0.694666 0.034 Uiso 1 1 calc R U . . .
C30 C 0.1194(3) 0.5320(5) 0.5999(2) 0.0344(7) Uani 1 1 d . U . . .
C42 C 0.2172(3) 0.7556(5) 0.7272(2) 0.0322(7) Uani 1 1 d . U . . .
H42 H 0.188969 0.707802 0.749267 0.039 Uiso 1 1 calc R U . . .
C35 C 0.0580(4) 0.5552(5) 0.5598(2) 0.0407(7) Uani 1 1 d . U . . .
C18 C 0.5559(3) -0.0420(4) 0.3049(2) 0.0271(7) Uani 1 1 d . U . . .
C32 C 0.2012(3) 0.4193(5) 0.6541(2) 0.0293(7) Uani 1 1 d . U . . .
H32 H 0.219052 0.349383 0.665003 0.035 Uiso 1 1 calc R U . . .
C12 C 0.2123(4) -0.0576(5) 0.4407(2) 0.0353(7) Uani 1 1 d . U . . .
C47 C -0.0067(4) 0.3142(5) 0.5995(3) 0.0392(8) Uani 1 1 d . U . . .
C29 C 0.1014(4) 0.1790(5) 0.3530(2) 0.0355(8) Uani 1 1 d . U . . .
H29 H 0.134294 0.187028 0.323908 0.043 Uiso 1 1 calc R U . . .
C54 C 0.4482(3) 0.4782(5) 0.6642(2) 0.0285(7) Uani 1 1 d . U . . .
H54 H 0.428804 0.407035 0.656411 0.034 Uiso 1 1 calc R U . . .
C36 C -0.0099(4) 0.6195(5) 0.5703(2) 0.0445(8) Uani 1 1 d . U . . .
H36 H -0.017426 0.646835 0.603057 0.053 Uiso 1 1 calc R U . . .
C52 C -0.0545(4) 0.3093(5) 0.5576(3) 0.0427(8) Uani 1 1 d . U . . .
H52 H -0.030181 0.303148 0.525537 0.051 Uiso 1 1 calc R U . . .
C23 C 0.6000(3) 0.0211(4) 0.3387(2) 0.0293(7) Uani 1 1 d . U . . .
H23 H 0.581169 0.091970 0.347662 0.035 Uiso 1 1 calc R U . . .
C13 C 0.2291(4) -0.0206(5) 0.4888(2) 0.0396(8) Uani 1 1 d . U . . .
H13 H 0.275211 0.025781 0.494901 0.048 Uiso 1 1 calc R U . . .
C50 C -0.1744(4) 0.3242(5) 0.6106(3) 0.0437(8) Uani 1 1 d . U . . .
H50 H -0.232941 0.328631 0.614388 0.052 Uiso 1 1 calc R U . . .
C31 C 0.1430(3) 0.4283(5) 0.6173(2) 0.0314(7) Uani 1 1 d . U . . .
C24 C 0.1383(3) 0.1774(4) 0.3992(2) 0.0350(7) Uani 1 1 d . U . . .
C55 C 0.5220(3) 0.5169(5) 0.6441(2) 0.0304(7) Uani 1 1 d . U . . .
H55 H 0.554069 0.471557 0.622861 0.036 Uiso 1 1 calc R U . . .
C28 C 0.0170(4) 0.1688(5) 0.3494(2) 0.0379(8) Uani 1 1 d . U . . .
H28 H -0.009109 0.171464 0.317692 0.045 Uiso 1 1 calc R U . . .
C46 C 0.2751(4) 0.7940(4) 0.6466(2) 0.0322(7) Uani 1 1 d . U . . .
H46 H 0.285752 0.773158 0.613169 0.039 Uiso 1 1 calc R U . . .
C49 C -0.1257(4) 0.3281(5) 0.6513(3) 0.0413(8) Uani 1 1 d . U . . .
H49 H -0.150228 0.334777 0.683290 0.050 Uiso 1 1 calc R U . . .
C45 C 0.3004(4) 0.8947(5) 0.6633(2) 0.0354(7) Uani 1 1 d . U . . .
H45 H 0.329086 0.942597 0.641437 0.042 Uiso 1 1 calc R U . . .
C37 C -0.0680(4) 0.6450(6) 0.5334(2) 0.0484(8) Uani 1 1 d . U . . .
H37 H -0.114169 0.690345 0.540898 0.058 Uiso 1 1 calc R U . . .
C27 C -0.0304(4) 0.1547(5) 0.3922(2) 0.0402(8) Uani 1 1 d . U . . .
H27 H -0.088917 0.146930 0.389545 0.048 Uiso 1 1 calc R U . . .
C44 C 0.2841(4) 0.9270(5) 0.7119(2) 0.0364(7) Uani 1 1 d . U . . .
H44 H 0.302157 0.996271 0.723472 0.044 Uiso 1 1 calc R U . . .
C43 C 0.2414(4) 0.8574(5) 0.7433(2) 0.0350(7) Uani 1 1 d . U . . .
H43 H 0.228733 0.880044 0.776234 0.042 Uiso 1 1 calc R U . . .
C51 C -0.1410(4) 0.3138(5) 0.5638(3) 0.0448(8) Uani 1 1 d . U . . .
H51 H -0.176427 0.309652 0.535579 0.054 Uiso 1 1 calc R U . . .
C15 C 0.1090(4) -0.1231(6) 0.5185(2) 0.0460(8) Uani 1 1 d . U . . .
H15 H 0.074305 -0.146377 0.545012 0.055 Uiso 1 1 calc R U . . .
C26 C 0.0067(4) 0.1518(5) 0.4388(2) 0.0410(8) Uani 1 1 d . U . . .
H26 H -0.026260 0.141646 0.467714 0.049 Uiso 1 1 calc R U . . .
C10 C 0.4611(4) -0.3868(5) 0.3338(2) 0.0368(7) Uani 1 1 d . U . . .
H10 H 0.492731 -0.432915 0.354923 0.044 Uiso 1 1 calc R U . . .
C9 C 0.4432(4) -0.4188(5) 0.2857(2) 0.0380(7) Uani 1 1 d . U . . .
H9 H 0.463271 -0.486856 0.273770 0.046 Uiso 1 1 calc R U . . .
C14 C 0.1765(4) -0.0529(6) 0.5281(2) 0.0437(8) Uani 1 1 d . U . . .
H14 H 0.186507 -0.027537 0.560992 0.052 Uiso 1 1 calc R U . . .
C40 C 0.0669(4) 0.5183(6) 0.5115(2) 0.0459(8) Uani 1 1 d . U . . .
H40 H 0.113983 0.475552 0.502969 0.055 Uiso 1 1 calc R U . . .
C38 C -0.0578(4) 0.6044(6) 0.4868(2) 0.0504(8) Uani 1 1 d . U . . .
H38 H -0.098139 0.620192 0.462081 0.060 Uiso 1 1 calc R U . . .
C25 C 0.0920(4) 0.1638(5) 0.4430(2) 0.0388(8) Uani 1 1 d . U . . .
H25 H 0.118331 0.162742 0.474571 0.047 Uiso 1 1 calc R U . . .
C17 C 0.1458(4) -0.1273(5) 0.4314(2) 0.0407(8) Uani 1 1 d . U . . .
H17 H 0.136095 -0.153898 0.398705 0.049 Uiso 1 1 calc R U . . .
C39 C 0.0081(4) 0.5423(6) 0.4748(3) 0.0500(8) Uani 1 1 d . U . . .
H39 H 0.014640 0.515258 0.441898 0.060 Uiso 1 1 calc R U . . .
C16 C 0.0931(4) -0.1579(6) 0.4708(2) 0.0454(8) Uani 1 1 d . U . . .
H16 H 0.046346 -0.202985 0.464443 0.055 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.436(4) . ?
S1 O1 1.445(4) . ?
S1 C2 1.795(5) . ?
S1 C18 1.761(5) . ?
S4 O7 1.433(4) . ?
S4 O8 1.442(4) . ?
S4 C53 1.760(5) . ?
S4 C33 1.791(6) . ?
S2 O3 1.437(4) . ?
S2 O4 1.436(4) . ?
S2 C4 1.789(5) . ?
S2 C24 1.757(6) . ?
S3 O5 1.440(5) . ?
S3 O6 1.426(5) . ?
S3 C47 1.757(6) . ?
S3 C31 1.790(6) . ?
N1 C1 1.340(7) . ?
N1 C5 1.351(7) . ?
N2 C34 1.343(7) . ?
N2 C30 1.351(7) . ?
C4 C3 1.394(7) . ?
C4 C5 1.396(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(8) . ?
C19 C18 1.396(7) . ?
C53 C58 1.381(7) . ?
C53 C54 1.388(7) . ?
C2 C3 1.371(7) . ?
C2 C1 1.407(8) . ?
C8 H8 0.9500 . ?
C8 C7 1.388(8) . ?
C8 C9 1.382(8) . ?
C3 H3 0.9500 . ?
C48 H48 0.9500 . ?
C48 C47 1.395(9) . ?
C48 C49 1.373(9) . ?
C41 C34 1.482(8) . ?
C41 C42 1.401(8) . ?
C41 C46 1.394(8) . ?
C1 C6 1.493(7) . ?
C58 H58 0.9500 . ?
C58 C57 1.381(7) . ?
C5 C12 1.497(8) . ?
C33 C34 1.404(8) . ?
C33 C32 1.394(8) . ?
C6 C7 1.378(8) . ?
C6 C11 1.385(8) . ?
C7 H7 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.391(8) . ?
C22 C23 1.380(8) . ?
C21 H21 0.9500 . ?
C21 C20 1.370(8) . ?
C11 H11 0.9500 . ?
C11 C10 1.377(8) . ?
C20 H20 0.9500 . ?
C56 H56 0.9500 . ?
C56 C57 1.388(8) . ?
C56 C55 1.377(8) . ?
C57 H57 0.9500 . ?
C30 C35 1.490(9) . ?
C30 C31 1.407(9) . ?
C42 H42 0.9500 . ?
C42 C43 1.377(8) . ?
C35 C36 1.378(9) . ?
C35 C40 1.382(9) . ?
C18 C23 1.390(8) . ?
C32 H32 0.9500 . ?
C32 C31 1.367(8) . ?
C12 C13 1.395(8) . ?
C12 C17 1.393(8) . ?
C47 C52 1.366(9) . ?
C29 H29 0.9500 . ?
C29 C24 1.377(9) . ?
C29 C28 1.370(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.389(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.399(9) . ?
C52 H52 0.9500 . ?
C52 C51 1.406(9) . ?
C23 H23 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.413(8) . ?
C50 H50 0.9500 . ?
C50 C49 1.347(9) . ?
C50 C51 1.376(10) . ?
C24 C25 1.401(9) . ?
C55 H55 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.394(9) . ?
C46 H46 0.9500 . ?
C46 C45 1.375(8) . ?
C49 H49 0.9500 . ?
C45 H45 0.9500 . ?
C45 C44 1.390(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.358(9) . ?
C27 H27 0.9500 . ?
C27 C26 1.387(9) . ?
C44 H44 0.9500 . ?
C44 C43 1.382(8) . ?
C43 H43 0.9500 . ?
C51 H51 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.411(9) . ?
C15 C16 1.373(9) . ?
C26 H26 0.9500 . ?
C26 C25 1.388(9) . ?
C10 H10 0.9500 . ?
C10 C9 1.380(8) . ?
C9 H9 0.9500 . ?
C14 H14 0.9500 . ?
C40 H40 0.9500 . ?
C40 C39 1.398(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.346(10) . ?
C25 H25 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.410(9) . ?
C39 H39 0.9500 . ?
C16 H16 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 O1 118.4(2) . . ?
O2 S1 C2 109.3(2) . . ?
O2 S1 C18 109.5(2) . . ?
O1 S1 C2 105.8(2) . . ?
O1 S1 C18 108.1(2) . . ?
C18 S1 C2 104.9(2) . . ?
O7 S4 O8 118.7(3) . . ?
O7 S4 C53 108.1(2) . . ?
O7 S4 C33 105.8(3) . . ?
O8 S4 C53 109.1(2) . . ?
O8 S4 C33 109.5(2) . . ?
C53 S4 C33 104.7(2) . . ?
O3 S2 C4 109.6(2) . . ?
O3 S2 C24 109.5(3) . . ?
O4 S2 O3 117.9(3) . . ?
O4 S2 C4 105.5(2) . . ?
O4 S2 C24 108.1(3) . . ?
C24 S2 C4 105.6(3) . . ?
O5 S3 C47 107.7(3) . . ?
O5 S3 C31 105.8(3) . . ?
O6 S3 O5 118.6(3) . . ?
O6 S3 C47 109.1(3) . . ?
O6 S3 C31 109.1(3) . . ?
C47 S3 C31 105.7(3) . . ?
C1 N1 C5 120.5(5) . . ?
C34 N2 C30 120.4(5) . . ?
C3 C4 S2 115.3(4) . . ?
C3 C4 C5 118.9(5) . . ?
C5 C4 S2 125.8(4) . . ?
C20 C19 H19 120.9 . . ?
C20 C19 C18 118.2(5) . . ?
C18 C19 H19 120.9 . . ?
C58 C53 S4 120.7(4) . . ?
C58 C53 C54 121.5(5) . . ?
C54 C53 S4 117.8(4) . . ?
C3 C2 S1 116.6(4) . . ?
C3 C2 C1 119.4(5) . . ?
C1 C2 S1 124.1(4) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C9 C8 C7 119.4(6) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 C4 119.5(5) . . ?
C2 C3 H3 120.2 . . ?
C47 C48 H48 120.9 . . ?
C49 C48 H48 120.9 . . ?
C49 C48 C47 118.2(6) . . ?
C42 C41 C34 121.8(5) . . ?
C46 C41 C34 119.5(5) . . ?
C46 C41 C42 118.7(5) . . ?
N1 C1 C2 120.7(5) . . ?
N1 C1 C6 114.0(5) . . ?
C2 C1 C6 125.3(5) . . ?
C53 C58 H58 120.4 . . ?
C57 C58 C53 119.2(5) . . ?
C57 C58 H58 120.4 . . ?
N1 C5 C4 120.9(5) . . ?
N1 C5 C12 114.1(5) . . ?
C4 C5 C12 125.0(5) . . ?
C34 C33 S4 125.4(4) . . ?
C32 C33 S4 116.0(4) . . ?
C32 C33 C34 118.6(5) . . ?
C7 C6 C1 121.8(5) . . ?
C7 C6 C11 119.8(5) . . ?
C11 C6 C1 118.4(5) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 C8 120.2(6) . . ?
C6 C7 H7 119.9 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C23 C22 C21 119.9(5) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 C22 120.8(5) . . ?
C20 C21 H21 119.6 . . ?
N2 C34 C41 114.2(5) . . ?
N2 C34 C33 121.2(5) . . ?
C33 C34 C41 124.6(5) . . ?
C6 C11 H11 119.8 . . ?
C10 C11 C6 120.3(6) . . ?
C10 C11 H11 119.8 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.6(5) . . ?
C21 C20 H20 119.7 . . ?
C57 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C55 C56 C57 120.8(5) . . ?
C58 C57 C56 119.8(5) . . ?
C58 C57 H57 120.1 . . ?
C56 C57 H57 120.1 . . ?
N2 C30 C35 113.4(5) . . ?
N2 C30 C31 120.2(5) . . ?
C31 C30 C35 126.3(5) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.4(5) . . ?
C43 C42 H42 119.8 . . ?
C36 C35 C30 119.2(6) . . ?
C36 C35 C40 117.5(6) . . ?
C40 C35 C30 123.3(6) . . ?
C19 C18 S1 119.8(4) . . ?
C23 C18 S1 118.4(4) . . ?
C23 C18 C19 121.8(5) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 C33 119.5(6) . . ?
C31 C32 H32 120.3 . . ?
C13 C12 C5 121.0(5) . . ?
C17 C12 C5 117.7(5) . . ?
C17 C12 C13 121.0(6) . . ?
C48 C47 S3 117.3(5) . . ?
C52 C47 S3 120.2(5) . . ?
C52 C47 C48 122.4(6) . . ?
C24 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C28 C29 C24 119.5(6) . . ?
C53 C54 H54 120.6 . . ?
C53 C54 C55 118.8(5) . . ?
C55 C54 H54 120.6 . . ?
C35 C36 H36 119.5 . . ?
C35 C36 C37 120.9(6) . . ?
C37 C36 H36 119.5 . . ?
C47 C52 H52 121.3 . . ?
C47 C52 C51 117.5(7) . . ?
C51 C52 H52 121.3 . . ?
C22 C23 C18 118.7(5) . . ?
C22 C23 H23 120.6 . . ?
C18 C23 H23 120.6 . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 119.1(6) . . ?
C14 C13 H13 120.5 . . ?
C49 C50 H50 119.4 . . ?
C49 C50 C51 121.2(6) . . ?
C51 C50 H50 119.4 . . ?
C30 C31 S3 125.0(4) . . ?
C32 C31 S3 115.1(5) . . ?
C32 C31 C30 119.9(5) . . ?
C29 C24 S2 118.9(5) . . ?
C29 C24 C25 121.9(5) . . ?
C25 C24 S2 119.2(5) . . ?
C56 C55 C54 119.9(5) . . ?
C56 C55 H55 120.1 . . ?
C54 C55 H55 120.1 . . ?
C29 C28 H28 120.1 . . ?
C29 C28 C27 119.8(6) . . ?
C27 C28 H28 120.1 . . ?
C41 C46 H46 119.7 . . ?
C45 C46 C41 120.6(6) . . ?
C45 C46 H46 119.7 . . ?
C48 C49 H49 119.6 . . ?
C50 C49 C48 120.8(7) . . ?
C50 C49 H49 119.6 . . ?
C46 C45 H45 119.8 . . ?
C46 C45 C44 120.3(6) . . ?
C44 C45 H45 119.8 . . ?
C36 C37 H37 120.3 . . ?
C38 C37 C36 119.4(7) . . ?
C38 C37 H37 120.3 . . ?
C28 C27 H27 119.6 . . ?
C26 C27 C28 120.8(5) . . ?
C26 C27 H27 119.6 . . ?
C45 C44 H44 120.2 . . ?
C43 C44 C45 119.5(6) . . ?
C43 C44 H44 120.2 . . ?
C42 C43 C44 120.5(6) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C52 C51 H51 120.0 . . ?
C50 C51 C52 120.0(6) . . ?
C50 C51 H51 120.0 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C16 C15 C14 120.3(6) . . ?
C27 C26 H26 120.1 . . ?
C27 C26 C25 119.9(6) . . ?
C25 C26 H26 120.1 . . ?
C11 C10 H10 120.2 . . ?
C11 C10 C9 119.6(6) . . ?
C9 C10 H10 120.2 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.6(6) . . ?
C10 C9 H9 119.7 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.7(6) . . ?
C15 C14 H14 120.1 . . ?
C35 C40 H40 119.2 . . ?
C35 C40 C39 121.6(7) . . ?
C39 C40 H40 119.2 . . ?
C37 C38 H38 119.2 . . ?
C39 C38 C37 121.6(7) . . ?
C39 C38 H38 119.2 . . ?
C24 C25 H25 120.9 . . ?
C26 C25 C24 118.2(6) . . ?
C26 C25 H25 120.9 . . ?
C12 C17 H17 120.3 . . ?
C12 C17 C16 119.4(6) . . ?
C16 C17 H17 120.3 . . ?
C40 C39 H39 120.5 . . ?
C38 C39 C40 119.0(7) . . ?
C38 C39 H39 120.5 . . ?
C15 C16 C17 120.4(6) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C2 C3 C4 -178.0(4) . . . . ?
S1 C2 C1 N1 175.6(4) . . . . ?
S1 C2 C1 C6 -2.4(8) . . . . ?
S1 C18 C23 C22 -179.3(4) . . . . ?
S4 C53 C58 C57 178.9(4) . . . . ?
S4 C53 C54 C55 -178.2(4) . . . . ?
S4 C33 C34 N2 176.5(4) . . . . ?
S4 C33 C34 C41 -0.8(8) . . . . ?
S4 C33 C32 C31 -178.4(4) . . . . ?
S2 C4 C3 C2 -176.0(4) . . . . ?
S2 C4 C5 N1 174.2(4) . . . . ?
S2 C4 C5 C12 -7.5(8) . . . . ?
S2 C24 C25 C26 178.2(4) . . . . ?
S3 C47 C52 C51 176.5(4) . . . . ?
O2 S1 C2 C3 -127.1(4) . . . . ?
O2 S1 C2 C1 53.2(5) . . . . ?
O2 S1 C18 C19 -19.2(5) . . . . ?
O2 S1 C18 C23 161.4(4) . . . . ?
O7 S4 C53 C58 -149.0(4) . . . . ?
O7 S4 C53 C54 29.2(5) . . . . ?
O7 S4 C33 C34 179.8(5) . . . . ?
O7 S4 C33 C32 -0.7(5) . . . . ?
O1 S1 C2 C3 1.4(5) . . . . ?
O1 S1 C2 C1 -178.3(4) . . . . ?
O1 S1 C18 C19 -149.5(4) . . . . ?
O1 S1 C18 C23 31.0(5) . . . . ?
O8 S4 C53 C58 -18.6(5) . . . . ?
O8 S4 C53 C54 159.6(4) . . . . ?
O8 S4 C33 C34 50.8(5) . . . . ?
O8 S4 C33 C32 -129.8(4) . . . . ?
O3 S2 C4 C3 -114.1(4) . . . . ?
O3 S2 C4 C5 67.9(5) . . . . ?
O3 S2 C24 C29 167.9(4) . . . . ?
O3 S2 C24 C25 -10.5(5) . . . . ?
O4 S2 C4 C3 13.7(5) . . . . ?
O4 S2 C4 C5 -164.2(5) . . . . ?
O4 S2 C24 C29 38.2(5) . . . . ?
O4 S2 C24 C25 -140.2(5) . . . . ?
O5 S3 C47 C48 46.5(5) . . . . ?
O5 S3 C47 C52 -129.8(5) . . . . ?
O5 S3 C31 C30 -166.3(5) . . . . ?
O5 S3 C31 C32 13.0(5) . . . . ?
N1 C1 C6 C7 112.8(6) . . . . ?
N1 C1 C6 C11 -64.1(7) . . . . ?
N1 C5 C12 C13 118.7(6) . . . . ?
N1 C5 C12 C17 -55.3(7) . . . . ?
N2 C30 C35 C36 -54.2(7) . . . . ?
N2 C30 C35 C40 123.6(6) . . . . ?
N2 C30 C31 S3 174.7(4) . . . . ?
N2 C30 C31 C32 -4.7(8) . . . . ?
O6 S3 C47 C48 176.5(5) . . . . ?
O6 S3 C47 C52 0.2(6) . . . . ?
O6 S3 C31 C30 65.0(6) . . . . ?
O6 S3 C31 C32 -115.7(5) . . . . ?
C4 S2 C24 C29 -74.3(5) . . . . ?
C4 S2 C24 C25 107.4(5) . . . . ?
C4 C5 C12 C13 -59.8(8) . . . . ?
C4 C5 C12 C17 126.2(6) . . . . ?
C19 C18 C23 C22 1.2(8) . . . . ?
C53 S4 C33 C34 -66.1(5) . . . . ?
C53 S4 C33 C32 113.3(4) . . . . ?
C53 C58 C57 C56 -0.3(8) . . . . ?
C53 C54 C55 C56 -1.2(8) . . . . ?
C2 S1 C18 C19 98.0(5) . . . . ?
C2 S1 C18 C23 -81.5(5) . . . . ?
C2 C1 C6 C7 -69.1(8) . . . . ?
C2 C1 C6 C11 114.1(6) . . . . ?
C3 C4 C5 N1 -3.7(8) . . . . ?
C3 C4 C5 C12 174.7(5) . . . . ?
C3 C2 C1 N1 -4.1(8) . . . . ?
C3 C2 C1 C6 177.9(5) . . . . ?
C48 C47 C52 C51 0.4(9) . . . . ?
C41 C42 C43 C44 -1.3(9) . . . . ?
C41 C46 C45 C44 -1.0(9) . . . . ?
C1 N1 C5 C4 1.4(8) . . . . ?
C1 N1 C5 C12 -177.1(5) . . . . ?
C1 C2 C3 C4 1.7(8) . . . . ?
C1 C6 C7 C8 -177.8(5) . . . . ?
C1 C6 C11 C10 179.5(5) . . . . ?
C58 C53 C54 C55 0.0(8) . . . . ?
C5 N1 C1 C2 2.5(8) . . . . ?
C5 N1 C1 C6 -179.3(5) . . . . ?
C5 C4 C3 C2 2.1(8) . . . . ?
C5 C12 C13 C14 -175.0(6) . . . . ?
C5 C12 C17 C16 176.0(6) . . . . ?
C33 S4 C53 C58 98.6(5) . . . . ?
C33 S4 C53 C54 -83.2(5) . . . . ?
C33 C32 C31 S3 -176.8(4) . . . . ?
C33 C32 C31 C30 2.6(8) . . . . ?
C6 C11 C10 C9 -1.7(9) . . . . ?
C7 C8 C9 C10 2.4(9) . . . . ?
C7 C6 C11 C10 2.6(8) . . . . ?
C22 C21 C20 C19 -0.3(8) . . . . ?
C21 C22 C23 C18 0.4(8) . . . . ?
C34 N2 C30 C35 179.5(5) . . . . ?
C34 N2 C30 C31 2.9(8) . . . . ?
C34 C41 C42 C43 -176.8(5) . . . . ?
C34 C41 C46 C45 178.0(5) . . . . ?
C34 C33 C32 C31 1.0(8) . . . . ?
C11 C6 C7 C8 -1.0(8) . . . . ?
C11 C10 C9 C8 -0.8(9) . . . . ?
C20 C19 C18 S1 178.2(4) . . . . ?
C20 C19 C18 C23 -2.3(8) . . . . ?
C57 C56 C55 C54 1.6(8) . . . . ?
C30 N2 C34 C41 178.5(5) . . . . ?
C30 N2 C34 C33 0.9(8) . . . . ?
C30 C35 C36 C37 178.7(6) . . . . ?
C30 C35 C40 C39 -179.6(6) . . . . ?
C42 C41 C34 N2 115.3(6) . . . . ?
C42 C41 C34 C33 -67.3(8) . . . . ?
C42 C41 C46 C45 1.5(8) . . . . ?
C35 C30 C31 S3 -1.5(8) . . . . ?
C35 C30 C31 C32 179.1(5) . . . . ?
C35 C36 C37 C38 1.0(10) . . . . ?
C35 C40 C39 C38 1.1(10) . . . . ?
C18 S1 C2 C3 115.5(4) . . . . ?
C18 S1 C2 C1 -64.2(5) . . . . ?
C18 C19 C20 C21 1.8(8) . . . . ?
C32 C33 C34 N2 -2.9(8) . . . . ?
C32 C33 C34 C41 179.8(5) . . . . ?
C12 C13 C14 C15 0.9(10) . . . . ?
C12 C17 C16 C15 -2.6(10) . . . . ?
C47 S3 C31 C30 -52.2(6) . . . . ?
C47 S3 C31 C32 127.1(5) . . . . ?
C47 C48 C49 C50 0.7(9) . . . . ?
C47 C52 C51 C50 0.8(9) . . . . ?
C29 C24 C25 C26 -0.1(8) . . . . ?
C29 C28 C27 C26 0.7(9) . . . . ?
C54 C53 C58 C57 0.8(8) . . . . ?
C36 C35 C40 C39 -1.8(10) . . . . ?
C36 C37 C38 C39 -1.8(11) . . . . ?
C23 C22 C21 C20 -0.9(8) . . . . ?
C13 C12 C17 C16 2.0(10) . . . . ?
C31 S3 C47 C48 -66.2(5) . . . . ?
C31 S3 C47 C52 117.5(5) . . . . ?
C31 C30 C35 C36 122.2(7) . . . . ?
C31 C30 C35 C40 -60.0(9) . . . . ?
C24 S2 C4 C3 128.0(4) . . . . ?
C24 S2 C4 C5 -49.9(5) . . . . ?
C24 C29 C28 C27 -1.4(9) . . . . ?
C55 C56 C57 C58 -0.8(8) . . . . ?
C28 C29 C24 S2 -177.2(4) . . . . ?
C28 C29 C24 C25 1.1(9) . . . . ?
C28 C27 C26 C25 0.4(9) . . . . ?
C46 C41 C34 N2 -61.1(7) . . . . ?
C46 C41 C34 C33 116.3(6) . . . . ?
C46 C41 C42 C43 -0.4(8) . . . . ?
C46 C45 C44 C43 -0.7(9) . . . . ?
C49 C48 C47 S3 -177.3(4) . . . . ?
C49 C48 C47 C52 -1.1(9) . . . . ?
C49 C50 C51 C52 -1.3(9) . . . . ?
C45 C44 C43 C42 1.9(9) . . . . ?
C37 C38 C39 C40 0.7(11) . . . . ?
C27 C26 C25 C24 -0.7(8) . . . . ?
C51 C50 C49 C48 0.5(9) . . . . ?
C9 C8 C7 C6 -1.5(9) . . . . ?
C14 C15 C16 C17 2.3(11) . . . . ?
C40 C35 C36 C37 0.7(9) . . . . ?
C17 C12 C13 C14 -1.2(10) . . . . ?
C16 C15 C14 C13 -1.5(10) . . . . ?

_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 0.165 0.055 0.005 148.0 44.4 ?
2 -0.165 -0.055 0.505 148.0 44.3 ?
3 0.335 0.555 0.505 148.0 44.3 ?
4 0.665 0.445 0.005 148.0 44.3 ?

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