# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_exp_1141
_database_code_depnum_ccdc_archive 'CCDC 2034563'
loop_
_audit_author_name
_audit_author_address
'xiaoli zhao'
;East China Normal University
China
;
_audit_update_record             
;
2020-09-29 deposited with the CCDC.	2021-01-14 downloaded from the CCDC.
;
_audit_creation_date             2020-01-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H30 O7 S'
_chemical_formula_sum            'C29 H30 O7 S'
_chemical_formula_weight         522.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.21240(10)
_cell_length_b                   12.41450(10)
_cell_length_c                   15.31120(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.4900(10)
_cell_angle_gamma                90
_cell_volume                     2786.56(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    37626
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.2780
_cell_measurement_theta_min      3.5440
_shelx_estimated_absorpt_T_max   0.808
_shelx_estimated_absorpt_T_min   0.633
_exptl_absorpt_coefficient_mu    1.396
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.02789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
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    1.246
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            66269
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.080
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_min         3.014
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00   6.00   1.00    1.00    --    0.00  38.00 -30.00   25
  2  ω    -89.00 -30.00   1.00    1.00    --    0.00 -57.00  30.00   59
  3  ω    -20.00  76.00   1.00    1.00    --    0.00  57.00 150.00   96
  4  ω     18.00  78.00   1.00    1.00    --    0.00  38.00 -30.00   60
  5  ω     25.00  67.00   1.00    1.00    --    0.00  38.00 120.00   42
  6  ω    -84.00 -40.00   1.00    1.00    --    0.00 -38.00  90.00   44
  7  ω    -18.00   9.00   1.00    1.00    --    0.00  38.00 120.00   27
  8  ω    -18.00  22.00   1.00    1.00    --    0.00 -57.00  30.00   40
  9  ω    -24.00  17.00   1.00    1.00    --    0.00 -38.00  90.00   41
 10  ω    -23.00  81.00   1.00    1.00    --    0.00  57.00-120.00  104
 11  ω     -5.00  80.00   1.00    1.00    --    0.00  57.00  30.00   85
 12  ω    150.00 176.00   1.00    1.00    --   95.80  77.00 -43.22   26
 13  ω     67.00 176.00   1.00    1.00    --   95.80  72.00  84.69  109
 14  ω     69.00  95.00   1.00    1.00    --   95.80  66.00-106.95   26
 15  ω     65.00  90.00   1.00    1.00    --   95.80  77.00 -43.22   25
 16  ω     71.00 185.00   1.00    1.00    --   95.80  61.00   9.66  114
 17  ω     70.00 183.00   1.00    1.00    --   95.80  62.00-135.13  113
 18  ω     73.00 170.00   1.00    1.00    --   95.80  52.00 133.00   97
 19  ω      7.00 128.00   1.00    1.00    --   95.80 -82.00 -90.00  121
 20  ω    106.00 151.00   1.00    1.00    --   95.80  74.00-166.24   45
 21  ω      7.00 128.00   1.00    1.00    --   95.80 -82.00 120.00  121
 22  ω     63.00  89.00   1.00    1.00    --   95.80  82.00   0.00   26
 23  ω     75.00 185.00   1.00    1.00    --   95.80  45.00 -30.00  110
 24  ω     65.00  90.00   1.00    1.00    --   95.80  77.00 -60.00   25
 25  ω     12.00  65.00   1.00    1.00    --   95.80 -82.00-150.00   53
 26  ω     92.00 128.00   1.00    1.00    --   95.80 -82.00-150.00   36
 27  ω     65.00 107.00   1.00    1.00    --   95.80  77.00  60.00   42
 28  ω     63.00  89.00   1.00    1.00    --   95.80  82.00 -90.00   26
 29  ω    150.00 176.00   1.00    1.00    --   95.80  82.00 -90.00   26
 30  ω     65.00  90.00   1.00    1.00    --   95.80  77.00   0.00   25
 31  ω     77.00 185.00   1.00    1.00    --   95.80  45.00 -60.00  108
 32  ω     66.00  98.00   1.00    1.00    --   95.80  74.00-166.24   32
 33  ω     70.00 168.00   1.00    1.00    --   95.80  63.00-169.46   98
 34  ω     65.00  91.00   1.00    1.00    --   95.80  77.00  30.00   26
 35  ω     65.00 117.00   1.00    1.00    --   95.80  76.00 140.50   52
 36  ω     63.00  99.00   1.00    1.00    --   95.80  82.00 120.00   36
 37  ω    129.00 164.00   1.00    1.00    --   95.80  61.00   0.00   35
 38  ω     65.00  93.00   1.00    1.00    --   95.80  76.00  51.13   28
 39  ω     97.00 128.00   1.00    1.00    --   95.80  76.00  51.13   31
 40  ω    116.00 171.00   1.00    1.00    --   95.80  74.00 111.03   55
 41  ω     65.00  90.00   1.00    1.00    --   95.80  77.00 -90.00   25
 42  ω     65.00  91.00   1.00    1.00    --   95.80  77.00  90.00   26
 43  ω    119.00 145.00   1.00    1.00    --   95.80  77.00  90.00   26
 44  ω     72.00 106.00   1.00    1.00    --   95.80  61.00 -30.00   34
 45  ω     66.00  91.00   1.00    1.00    --   95.80  74.00  45.63   25
 46  ω     39.00 128.00   1.00    1.00    --   95.80 -82.00-180.00   89
 47  ω     71.00 110.00   1.00    1.00    --   95.80  61.00   0.00   39
 48  ω     63.00  88.00   1.00    1.00    --   95.80  82.00  60.00   25
 49  ω     63.00  88.00   1.00    1.00    --   95.80  82.00 150.00   25
 50  ω     66.00  92.00   1.00    1.00    --   95.80  77.00-150.00   26
 51  ω     65.00  90.00   1.00    1.00    --   95.80  77.00 120.00   25
 52  ω     66.00  91.00   1.00    1.00    --   95.80  74.00 111.03   25
 53  ω     34.00 108.00   1.00    1.00    --   95.80 -82.00   0.00   74
 54  ω     65.00  90.00   1.00    1.00    --   95.80  77.00-180.00   25
 55  ω    156.00 181.00   1.00    1.00    --   95.80  77.00-180.00   25
 56  ω     65.00  90.00   1.00    1.00    --   95.80  77.00 -30.00   25
 57  ω     63.00  89.00   1.00    1.00    --   95.80  82.00-150.00   26
 58  ω     65.00  91.00   1.00    1.00    --   95.80  77.00-106.37   26
 59  ω     71.00  96.00   1.00    1.00    --   95.80  61.00 -60.00   25
 60  ω     65.00  91.00   1.00    1.00    --   95.80  77.00 150.00   26
 61  ω     72.00 110.00   1.00    1.00    --   95.80  61.00-180.00   38
 62  ω     86.00 126.00   1.00    1.00    --   95.80 -82.00  30.00   40
 63  ω     71.00  97.00   1.00    1.00    --   95.80  62.00  41.16   26
 64  ω     72.00 133.00   1.00    1.00    --   95.80  56.00-103.10   61
 65  ω     70.00  95.00   1.00    1.00    --   95.80  66.00-101.75   25
 66  ω     18.00 105.00   1.00    1.00    --   95.80 -61.00   0.00   87
 67  ω     72.00 181.00   1.00    1.00    --   95.80  56.00  42.00  109
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0447461000
_diffrn_orient_matrix_UB_12      -0.0168309000
_diffrn_orient_matrix_UB_13      0.0781056000
_diffrn_orient_matrix_UB_21      0.0938057000
_diffrn_orient_matrix_UB_22      0.0116948000
_diffrn_orient_matrix_UB_23      0.0691229000
_diffrn_orient_matrix_UB_31      -0.0151483000
_diffrn_orient_matrix_UB_32      0.1224893000
_diffrn_orient_matrix_UB_33      0.0041122000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4801
_reflns_number_total             4951
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.065
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         4951
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0620
_refine_ls_restrained_S_all      1.070
_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)+(0.0415P)²+9.3494P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1467
_refine_ls_wR_factor_ref         0.1474
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C14(H14), C20(H20), C21(H21), C23(H23), C24(H24)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.63270(5) 0.72282(6) 0.32381(5) 0.02035(18) Uani 1 1 d . . . . .
O1 O 0.79177(15) 0.85494(17) 0.46762(14) 0.0225(5) Uani 1 1 d . . . . .
O2 O 1.00421(17) 0.5215(2) 0.76618(18) 0.0400(7) Uani 1 1 d . . . . .
O3 O 0.58918(15) 0.62853(19) 0.27916(17) 0.0327(6) Uani 1 1 d . . . . .
O4 O 0.74119(13) 0.70403(16) 0.34888(13) 0.0161(4) Uani 1 1 d . . . . .
O5 O 0.60784(16) 0.7597(2) 0.40206(16) 0.0321(6) Uani 1 1 d . . . . .
O6 O 0.75856(16) 0.54035(18) 0.23376(14) 0.0250(5) Uani 1 1 d . . . . .
O7 O 0.73005(16) 0.20117(18) 0.35742(16) 0.0303(5) Uani 1 1 d . . . . .
C1 C 0.85001(18) 0.5903(2) 0.57581(18) 0.0141(6) Uani 1 1 d . . . . .
C2 C 0.88637(19) 0.6223(2) 0.66739(19) 0.0157(6) Uani 1 1 d . . . . .
C3 C 0.88969(19) 0.7295(2) 0.69078(19) 0.0174(6) Uani 1 1 d . . . . .
C4 C 0.85704(19) 0.8074(2) 0.6231(2) 0.0183(6) Uani 1 1 d . . . . .
H4 H 0.860124 0.879745 0.639395 0.022 Uiso 1 1 calc R . . . .
C5 C 0.82085(19) 0.7801(2) 0.53398(19) 0.0166(6) Uani 1 1 d . . . . .
C6 C 0.81485(18) 0.6685(2) 0.50713(18) 0.0147(6) Uani 1 1 d . . . . .
C7 C 0.77942(19) 0.6296(2) 0.41750(18) 0.0143(6) Uani 1 1 d . . . . .
C8 C 0.78356(18) 0.5224(2) 0.39359(18) 0.0139(6) Uani 1 1 d . . . . .
C9 C 0.75364(19) 0.4841(2) 0.29720(18) 0.0160(6) Uani 1 1 d . . . . .
C10 C 0.7164(2) 0.3693(2) 0.28169(19) 0.0178(6) Uani 1 1 d . . . . .
C11 C 0.75857(19) 0.2925(2) 0.35939(19) 0.0166(6) Uani 1 1 d . . . . .
C12 C 0.83861(19) 0.3313(2) 0.43561(19) 0.0162(6) Uani 1 1 d . . . . .
C13 C 0.82273(18) 0.4463(2) 0.46270(19) 0.0143(6) Uani 1 1 d . . . . .
C14 C 0.85270(19) 0.4808(2) 0.55028(19) 0.0151(6) Uani 1 1 d . . . . .
H14 H 0.875974 0.430212 0.595295 0.018 Uiso 1 1 calc R . . . .
C15 C 0.9319(2) 0.7675(3) 0.7863(2) 0.0238(7) Uani 1 1 d . . . . .
H15A H 0.915260 0.719169 0.828228 0.036 Uiso 1 1 calc GR . . . .
H15B H 0.910233 0.838556 0.793884 0.036 Uiso 1 1 calc GR . . . .
H15C H 0.997086 0.768797 0.797728 0.036 Uiso 1 1 calc GR . . . .
C16 C 0.9233(2) 0.5398(2) 0.73997(19) 0.0195(6) Uani 1 1 d . . . . .
C17 C 0.8563(3) 0.4868(4) 0.7814(3) 0.0451(11) Uani 1 1 d . . . . .
H17A H 0.887470 0.436460 0.826759 0.068 Uiso 1 1 calc GR . . . .
H17B H 0.811464 0.449347 0.735330 0.068 Uiso 1 1 calc GR . . . .
H17C H 0.826728 0.540364 0.808832 0.068 Uiso 1 1 calc GR . . . .
C18 C 0.7918(2) 0.9646(2) 0.4963(2) 0.0270(7) Uani 1 1 d . . . . .
H18A H 0.766300 1.009574 0.444753 0.041 Uiso 1 1 calc GR . . . .
H18B H 0.853272 0.986975 0.524516 0.041 Uiso 1 1 calc GR . . . .
H18C H 0.755902 0.970993 0.538976 0.041 Uiso 1 1 calc GR . . . .
C19 C 0.62774(19) 0.8276(2) 0.24631(19) 0.0173(6) Uani 1 1 d . . . . .
C20 C 0.6132(2) 0.9317(2) 0.27049(19) 0.0187(6) Uani 1 1 d . . . . .
H20 H 0.608983 0.946931 0.328713 0.022 Uiso 1 1 calc R . . . .
C21 C 0.6049(2) 1.0135(3) 0.2072(2) 0.0210(6) Uani 1 1 d . . . . .
H21 H 0.594397 1.083797 0.222921 0.025 Uiso 1 1 calc R . . . .
C22 C 0.61205(19) 0.9913(3) 0.1201(2) 0.0197(6) Uani 1 1 d . . . . .
C23 C 0.6276(2) 0.8857(3) 0.0980(2) 0.0229(7) Uani 1 1 d . . . . .
H23 H 0.633143 0.870399 0.040286 0.027 Uiso 1 1 calc R . . . .
C24 C 0.6350(2) 0.8029(3) 0.1599(2) 0.0208(6) Uani 1 1 d . . . . .
H24 H 0.644595 0.732423 0.144089 0.025 Uiso 1 1 calc R . . . .
C25 C 0.6038(2) 1.0805(3) 0.0510(2) 0.0291(8) Uani 1 1 d . . . . .
H25A H 0.562163 1.134233 0.060855 0.044 Uiso 1 1 calc GR . . . .
H25B H 0.581515 1.051219 -0.008905 0.044 Uiso 1 1 calc GR . . . .
H25C H 0.662621 1.112492 0.057165 0.044 Uiso 1 1 calc GR . . . .
C26 C 0.9226(2) 0.3319(3) 0.3970(3) 0.0291(8) Uani 1 1 d . . . . .
H26A H 0.931585 0.261155 0.375554 0.044 Uiso 1 1 calc GR . . . .
H26B H 0.975723 0.352780 0.443641 0.044 Uiso 1 1 calc GR . . . .
H26C H 0.912833 0.382219 0.347659 0.044 Uiso 1 1 calc GR . . . .
C27 C 0.8547(3) 0.2513(3) 0.5140(2) 0.0298(8) Uani 1 1 d . . . . .
H27A H 0.803791 0.252928 0.539928 0.045 Uiso 1 1 calc GR . . . .
H27B H 0.909318 0.270428 0.559372 0.045 Uiso 1 1 calc GR . . . .
H27C H 0.861054 0.180062 0.491982 0.045 Uiso 1 1 calc GR . . . .
C28 C 0.6130(2) 0.3750(3) 0.2721(2) 0.0293(8) Uani 1 1 d . . . . .
H28A H 0.602753 0.402781 0.327049 0.044 Uiso 1 1 calc GR . . . .
H28B H 0.587155 0.304142 0.260752 0.044 Uiso 1 1 calc GR . . . .
H28C H 0.584715 0.421558 0.222497 0.044 Uiso 1 1 calc GR . . . .
C29 C 0.7338(3) 0.3230(3) 0.1947(2) 0.0316(8) Uani 1 1 d . . . . .
H29A H 0.700558 0.364184 0.143488 0.047 Uiso 1 1 calc GR . . . .
H29B H 0.713976 0.249311 0.187582 0.047 Uiso 1 1 calc GR . . . .
H29C H 0.797851 0.326451 0.198790 0.047 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O3 1.426(2) . ?
S1 O4 1.609(2) . ?
S1 O5 1.425(2) . ?
S1 C19 1.749(3) . ?
O1 C5 1.360(3) . ?
O1 C18 1.431(4) . ?
O2 C16 1.210(4) . ?
O4 C7 1.404(3) . ?
O6 C9 1.214(4) . ?
O7 C11 1.211(4) . ?
C1 C2 1.420(4) . ?
C1 C6 1.427(4) . ?
C1 C14 1.417(4) . ?
C2 C3 1.375(4) . ?
C2 C16 1.505(4) . ?
C3 C4 1.407(4) . ?
C3 C15 1.508(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.371(4) . ?
C5 C6 1.441(4) . ?
C6 C7 1.419(4) . ?
C7 C8 1.386(4) . ?
C8 C9 1.501(4) . ?
C8 C13 1.425(4) . ?
C9 C10 1.529(4) . ?
C10 C11 1.526(4) . ?
C10 C28 1.543(4) . ?
C10 C29 1.537(4) . ?
C11 C12 1.523(4) . ?
C12 C13 1.523(4) . ?
C12 C26 1.546(4) . ?
C12 C27 1.527(4) . ?
C13 C14 1.365(4) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.490(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.379(4) . ?
C19 C24 1.391(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.386(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.395(4) . ?
C22 C23 1.390(5) . ?
C22 C25 1.513(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.381(4) . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 S1 O4 108.11(13) . . ?
O3 S1 C19 110.77(14) . . ?
O4 S1 C19 97.20(12) . . ?
O5 S1 O3 118.24(16) . . ?
O5 S1 O4 109.38(13) . . ?
O5 S1 C19 111.03(15) . . ?
C5 O1 C18 116.6(2) . . ?
C7 O4 S1 117.88(17) . . ?
C2 C1 C6 120.5(3) . . ?
C14 C1 C2 120.6(3) . . ?
C14 C1 C6 118.8(2) . . ?
C1 C2 C16 120.6(3) . . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 C16 119.0(3) . . ?
C2 C3 C4 119.5(3) . . ?
C2 C3 C15 122.1(3) . . ?
C4 C3 C15 118.3(3) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 C3 122.2(3) . . ?
C5 C4 H4 118.9 . . ?
O1 C5 C4 122.6(3) . . ?
O1 C5 C6 117.4(2) . . ?
C4 C5 C6 120.0(3) . . ?
C1 C6 C5 117.5(2) . . ?
C7 C6 C1 116.8(3) . . ?
C7 C6 C5 125.7(3) . . ?
O4 C7 C6 118.3(2) . . ?
C8 C7 O4 118.3(2) . . ?
C8 C7 C6 123.4(3) . . ?
C7 C8 C9 122.7(3) . . ?
C7 C8 C13 118.7(2) . . ?
C13 C8 C9 118.5(3) . . ?
O6 C9 C8 122.5(3) . . ?
O6 C9 C10 120.7(3) . . ?
C8 C9 C10 116.8(2) . . ?
C9 C10 C28 107.3(2) . . ?
C9 C10 C29 110.0(3) . . ?
C11 C10 C9 113.6(2) . . ?
C11 C10 C28 108.0(3) . . ?
C11 C10 C29 108.0(2) . . ?
C29 C10 C28 110.0(3) . . ?
O7 C11 C10 119.5(3) . . ?
O7 C11 C12 121.6(3) . . ?
C12 C11 C10 118.9(2) . . ?
C11 C12 C13 110.7(2) . . ?
C11 C12 C26 106.4(2) . . ?
C11 C12 C27 108.9(2) . . ?
C13 C12 C26 107.9(2) . . ?
C13 C12 C27 113.6(2) . . ?
C27 C12 C26 109.2(3) . . ?
C8 C13 C12 119.0(2) . . ?
C14 C13 C8 119.0(3) . . ?
C14 C13 C12 121.8(3) . . ?
C1 C14 H14 118.5 . . ?
C13 C14 C1 123.1(3) . . ?
C13 C14 H14 118.5 . . ?
C3 C15 H15A 109.5 . . ?
C3 C15 H15B 109.5 . . ?
C3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 C16 C2 121.3(3) . . ?
O2 C16 C17 121.8(3) . . ?
C17 C16 C2 116.9(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O1 C18 H18A 109.5 . . ?
O1 C18 H18B 109.5 . . ?
O1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 S1 119.7(2) . . ?
C20 C19 C24 121.4(3) . . ?
C24 C19 S1 118.8(2) . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.4(3) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.5(3) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C25 120.7(3) . . ?
C23 C22 C21 118.7(3) . . ?
C23 C22 C25 120.5(3) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 C22 121.6(3) . . ?
C24 C23 H23 119.2 . . ?
C19 C24 H24 120.8 . . ?
C23 C24 C19 118.4(3) . . ?
C23 C24 H24 120.8 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C12 C26 H26A 109.5 . . ?
C12 C26 H26B 109.5 . . ?
C12 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C12 C27 H27A 109.5 . . ?
C12 C27 H27B 109.5 . . ?
C12 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C10 C28 H28A 109.5 . . ?
C10 C28 H28B 109.5 . . ?
C10 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C10 C29 H29A 109.5 . . ?
C10 C29 H29B 109.5 . . ?
C10 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 50.6 0.0 ?
2 0.000 0.500 0.000 50.6 0.0 ?
3 0.500 0.500 1.000 155.5 46.7 ?
4 0.500 1.000 0.500 155.5 46.7 ?


_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 18.929
_oxdiff_exptl_absorpt_empirical_full_min 0.449
