# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 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. 
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data_314_cb_0m
_database_code_depnum_ccdc_archive 'CCDC 2073315'
loop_
_audit_author_name
_audit_author_address
'youliang Shao'
;Lan Zhou University
China
;
_audit_update_record             
;
2021-03-26 deposited with the CCDC.	2021-07-06 downloaded from the CCDC.
;
_audit_creation_date             2021-01-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H19 N O5 S2'
_chemical_formula_sum            'C24 H19 N O5 S2'
_chemical_formula_weight         465.52
_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.6852(7)
_cell_length_b                   10.0753(3)
_cell_length_c                   21.4888(5)
_cell_angle_alpha                90
_cell_angle_beta                 123.3760(10)
_cell_angle_gamma                90
_cell_volume                     4282.3(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7855
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      28.709
_cell_measurement_theta_min      2.780
_shelx_estimated_absorpt_T_max   0.919
_shelx_estimated_absorpt_T_min   0.870
_exptl_absorpt_coefficient_mu    0.287
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1542 before and 0.0655 after correction.
The Ratio of minimum to maximum transmission is 0.9033.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.5
_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  0.0621
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26265
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.738
_diffrn_reflns_theta_min         2.061
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4219
_reflns_number_total             5521
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         5521
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0459
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0467P)²+3.4002P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1188
_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 Ternary CH refined with riding coordinates:
 C7(H7)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C9(H9), C10(H10), C11(H11), C14(H14), C15(H15), C16(H16), C17(H17),
 C19(H19), C20(H20), C22(H22), C23(H23)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C24(H24A,H24B,H24C)
;
_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 0.34690(2) 0.89729(5) 0.26528(3) 0.03739(13) Uani 1 1 d . . . . .
S2 S 0.64418(3) 0.74361(6) 0.53777(3) 0.04866(16) Uani 1 1 d . . . . .
O1 O 0.35658(9) 1.03718(13) 0.27148(9) 0.0527(4) Uani 1 1 d . . . . .
O2 O 0.28943(7) 0.84182(16) 0.20025(7) 0.0486(4) Uani 1 1 d . . . . .
O3 O 0.49074(6) 0.51031(11) 0.32049(6) 0.0323(3) Uani 1 1 d . . . . .
O4 O 0.58850(9) 1.06771(16) 0.35731(9) 0.0619(5) Uani 1 1 d . . . . .
O5 O 0.65311(8) 0.89216(16) 0.42125(8) 0.0532(4) Uani 1 1 d . . . . .
N1 N 0.41564(7) 0.83411(14) 0.27076(8) 0.0311(3) Uani 1 1 d . . . . .
C1 C 0.71296(13) 0.9729(3) 0.44921(15) 0.0710(8) Uani 1 1 d . . . . .
H1A H 0.715841 1.002005 0.407520 0.106 Uiso 1 1 calc R U . . .
H1B H 0.753170 0.920734 0.484133 0.106 Uiso 1 1 calc R U . . .
H1C H 0.710388 1.050747 0.474915 0.106 Uiso 1 1 calc R U . . .
C2 C 0.59412(11) 0.9531(2) 0.37679(11) 0.0438(5) Uani 1 1 d . . . . .
C3 C 0.53699(9) 0.86186(18) 0.35374(9) 0.0333(4) Uani 1 1 d . . . . .
C4 C 0.47491(10) 0.91092(18) 0.30824(10) 0.0347(4) Uani 1 1 d . . . . .
H4 H 0.470472 1.004230 0.300677 0.042 Uiso 1 1 calc R U . . .
C5 C 0.42645(8) 0.69423(16) 0.27688(9) 0.0266(3) Uani 1 1 d . . . . .
C6 C 0.48844(8) 0.64536(16) 0.32640(9) 0.0278(3) Uani 1 1 d . . . . .
C7 C 0.55077(9) 0.71876(18) 0.38128(9) 0.0310(4) Uani 1 1 d . . . . .
H7 H 0.589691 0.683436 0.380210 0.037 Uiso 1 1 calc R U . . .
C8 C 0.56627(8) 0.70573(17) 0.45966(9) 0.0300(4) Uani 1 1 d . . . . .
C9 C 0.52395(10) 0.6647(2) 0.47965(10) 0.0414(4) Uani 1 1 d . . . . .
H9 H 0.478490 0.638663 0.444717 0.050 Uiso 1 1 calc R U . . .
C10 C 0.55416(11) 0.6644(2) 0.55794(11) 0.0475(5) Uani 1 1 d . . . . .
H10 H 0.531074 0.638704 0.580785 0.057 Uiso 1 1 calc R U . . .
C11 C 0.61873(11) 0.7044(2) 0.59605(11) 0.0471(5) Uani 1 1 d . . . . .
H11 H 0.646842 0.710240 0.648839 0.057 Uiso 1 1 calc R U . . .
C12 C 0.38365(9) 0.58379(17) 0.23368(9) 0.0293(3) Uani 1 1 d . . . . .
C13 C 0.42623(9) 0.47340(17) 0.26421(9) 0.0308(4) Uani 1 1 d . . . . .
C14 C 0.31670(9) 0.5619(2) 0.17499(10) 0.0382(4) Uani 1 1 d . . . . .
H14 H 0.286083 0.633813 0.151496 0.046 Uiso 1 1 calc R U . . .
C15 C 0.29628(11) 0.4320(2) 0.15204(11) 0.0459(5) Uani 1 1 d . . . . .
H15 H 0.250741 0.415774 0.112608 0.055 Uiso 1 1 calc R U . . .
C16 C 0.33992(12) 0.3253(2) 0.18458(11) 0.0475(5) Uani 1 1 d . . . . .
H16 H 0.323613 0.237971 0.167558 0.057 Uiso 1 1 calc R U . . .
C17 C 0.40679(11) 0.34405(19) 0.24141(11) 0.0418(5) Uani 1 1 d . . . . .
H17 H 0.437588 0.272062 0.263505 0.050 Uiso 1 1 calc R U . . .
C18 C 0.35246(9) 0.83308(18) 0.34410(10) 0.0334(4) Uani 1 1 d . . . . .
C19 C 0.38910(10) 0.90087(19) 0.41128(11) 0.0385(4) Uani 1 1 d . . . . .
H19 H 0.409197 0.984260 0.414309 0.046 Uiso 1 1 calc R U . . .
C20 C 0.39582(10) 0.8446(2) 0.47384(11) 0.0401(4) Uani 1 1 d . . . . .
H20 H 0.420331 0.890837 0.519948 0.048 Uiso 1 1 calc R U . . .
C21 C 0.36748(10) 0.72221(19) 0.47053(11) 0.0382(4) Uani 1 1 d . . . . .
C22 C 0.33128(10) 0.65596(19) 0.40236(11) 0.0394(4) Uani 1 1 d . . . . .
H22 H 0.312028 0.571633 0.399468 0.047 Uiso 1 1 calc R U . . .
C23 C 0.32297(10) 0.71114(19) 0.33892(11) 0.0379(4) Uani 1 1 d . . . . .
H23 H 0.297454 0.666218 0.292473 0.045 Uiso 1 1 calc R U . . .
C24 C 0.37566(13) 0.6597(2) 0.53880(12) 0.0533(6) Uani 1 1 d . . . . .
H24A H 0.335641 0.678679 0.539894 0.080 Uiso 1 1 calc R U . . .
H24B H 0.415874 0.696235 0.583574 0.080 Uiso 1 1 calc R U . . .
H24C H 0.380790 0.563418 0.537291 0.080 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 1.4224(15) . ?
S1 O2 1.4230(15) . ?
S1 N1 1.6910(16) . ?
S1 C18 1.7491(18) . ?
S2 C8 1.7205(17) . ?
S2 C11 1.708(2) . ?
O3 C6 1.370(2) . ?
O3 C13 1.379(2) . ?
O4 C2 1.211(3) . ?
O5 C1 1.448(2) . ?
O5 C2 1.331(3) . ?
N1 C4 1.405(2) . ?
N1 C5 1.425(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.478(3) . ?
C3 C4 1.334(3) . ?
C3 C7 1.524(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.346(2) . ?
C5 C12 1.446(2) . ?
C6 C7 1.484(2) . ?
C7 H7 1.0000 . ?
C7 C8 1.519(2) . ?
C8 C9 1.354(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.421(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.339(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.399(2) . ?
C12 C14 1.398(2) . ?
C13 C17 1.379(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(3) . ?
C18 C23 1.387(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(3) . ?
C21 C22 1.395(3) . ?
C21 C24 1.508(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(3) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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 119.94(9) . . ?
O1 S1 N1 105.49(9) . . ?
O1 S1 C18 110.70(9) . . ?
O2 S1 N1 106.54(8) . . ?
O2 S1 C18 109.11(9) . . ?
N1 S1 C18 103.68(8) . . ?
C11 S2 C8 92.43(10) . . ?
C6 O3 C13 105.52(13) . . ?
C2 O5 C1 116.1(2) . . ?
C4 N1 S1 116.91(12) . . ?
C4 N1 C5 114.81(14) . . ?
C5 N1 S1 119.72(12) . . ?
O5 C1 H1A 109.5 . . ?
O5 C1 H1B 109.5 . . ?
O5 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O4 C2 O5 124.07(19) . . ?
O4 C2 C3 124.8(2) . . ?
O5 C2 C3 111.10(18) . . ?
C2 C3 C7 119.80(17) . . ?
C4 C3 C2 116.88(18) . . ?
C4 C3 C7 123.31(16) . . ?
N1 C4 H4 117.7 . . ?
C3 C4 N1 124.52(16) . . ?
C3 C4 H4 117.7 . . ?
N1 C5 C12 132.41(15) . . ?
C6 C5 N1 119.81(15) . . ?
C6 C5 C12 107.49(14) . . ?
O3 C6 C7 119.71(15) . . ?
C5 C6 O3 111.82(14) . . ?
C5 C6 C7 128.44(15) . . ?
C3 C7 H7 109.3 . . ?
C6 C7 C3 104.83(14) . . ?
C6 C7 H7 109.3 . . ?
C6 C7 C8 111.47(14) . . ?
C8 C7 C3 112.43(14) . . ?
C8 C7 H7 109.3 . . ?
C7 C8 S2 122.53(13) . . ?
C9 C8 S2 110.00(13) . . ?
C9 C8 C7 127.48(15) . . ?
C8 C9 H9 123.3 . . ?
C8 C9 C10 113.44(18) . . ?
C10 C9 H9 123.3 . . ?
C9 C10 H10 123.7 . . ?
C11 C10 C9 112.66(19) . . ?
C11 C10 H10 123.7 . . ?
S2 C11 H11 124.3 . . ?
C10 C11 S2 111.47(15) . . ?
C10 C11 H11 124.3 . . ?
C13 C12 C5 103.93(14) . . ?
C14 C12 C5 138.34(17) . . ?
C14 C12 C13 117.73(16) . . ?
O3 C13 C12 111.22(14) . . ?
C17 C13 O3 123.95(17) . . ?
C17 C13 C12 124.83(17) . . ?
C12 C14 H14 121.0 . . ?
C15 C14 C12 118.02(19) . . ?
C15 C14 H14 121.0 . . ?
C14 C15 H15 118.8 . . ?
C16 C15 C14 122.34(18) . . ?
C16 C15 H15 118.8 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 120.99(18) . . ?
C17 C16 H16 119.5 . . ?
C13 C17 C16 116.06(19) . . ?
C13 C17 H17 122.0 . . ?
C16 C17 H17 122.0 . . ?
C19 C18 S1 119.75(15) . . ?
C23 C18 S1 118.91(14) . . ?
C23 C18 C19 121.24(17) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 C18 118.72(18) . . ?
C20 C19 H19 120.6 . . ?
C19 C20 H20 119.3 . . ?
C19 C20 C21 121.34(18) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 C22 118.68(17) . . ?
C20 C21 C24 121.48(19) . . ?
C22 C21 C24 119.84(19) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.01(18) . . ?
C23 C22 H22 119.5 . . ?
C18 C23 H23 120.5 . . ?
C22 C23 C18 119.00(18) . . ?
C22 C23 H23 120.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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 N1 C4 C3 140.24(15) . . . . ?
S1 N1 C5 C6 -135.37(14) . . . . ?
S1 N1 C5 C12 51.7(2) . . . . ?
S1 C18 C19 C20 -176.60(15) . . . . ?
S1 C18 C23 C22 175.60(14) . . . . ?
S2 C8 C9 C10 0.3(2) . . . . ?
O1 S1 N1 C4 24.95(14) . . . . ?
O1 S1 N1 C5 171.22(12) . . . . ?
O1 S1 C18 C19 -24.84(18) . . . . ?
O1 S1 C18 C23 158.60(15) . . . . ?
O2 S1 N1 C4 153.45(13) . . . . ?
O2 S1 N1 C5 -60.28(14) . . . . ?
O2 S1 C18 C19 -158.91(15) . . . . ?
O2 S1 C18 C23 24.53(17) . . . . ?
O3 C6 C7 C3 159.68(14) . . . . ?
O3 C6 C7 C8 -78.43(19) . . . . ?
O3 C13 C17 C16 179.48(17) . . . . ?
O4 C2 C3 C4 -0.2(3) . . . . ?
O4 C2 C3 C7 179.11(18) . . . . ?
O5 C2 C3 C4 -179.30(16) . . . . ?
O5 C2 C3 C7 0.0(2) . . . . ?
N1 S1 C18 C19 87.85(16) . . . . ?
N1 S1 C18 C23 -88.71(16) . . . . ?
N1 C5 C6 O3 -175.09(13) . . . . ?
N1 C5 C6 C7 2.9(3) . . . . ?
N1 C5 C12 C13 174.73(17) . . . . ?
N1 C5 C12 C14 -5.7(3) . . . . ?
C1 O5 C2 O4 2.5(3) . . . . ?
C1 O5 C2 C3 -178.32(17) . . . . ?
C2 C3 C4 N1 168.58(16) . . . . ?
C2 C3 C7 C6 -157.76(15) . . . . ?
C2 C3 C7 C8 80.98(19) . . . . ?
C3 C7 C8 S2 -78.86(18) . . . . ?
C3 C7 C8 C9 101.1(2) . . . . ?
C4 N1 C5 C6 11.6(2) . . . . ?
C4 N1 C5 C12 -161.38(17) . . . . ?
C4 C3 C7 C6 21.5(2) . . . . ?
C4 C3 C7 C8 -99.79(19) . . . . ?
C5 N1 C4 C3 -7.7(2) . . . . ?
C5 C6 C7 C3 -18.1(2) . . . . ?
C5 C6 C7 C8 103.8(2) . . . . ?
C5 C12 C13 O3 -1.38(18) . . . . ?
C5 C12 C13 C17 178.65(17) . . . . ?
C5 C12 C14 C15 -177.88(19) . . . . ?
C6 O3 C13 C12 1.09(18) . . . . ?
C6 O3 C13 C17 -178.94(17) . . . . ?
C6 C5 C12 C13 1.15(18) . . . . ?
C6 C5 C12 C14 -179.3(2) . . . . ?
C6 C7 C8 S2 163.76(13) . . . . ?
C6 C7 C8 C9 -16.2(3) . . . . ?
C7 C3 C4 N1 -10.7(3) . . . . ?
C7 C8 C9 C10 -179.69(18) . . . . ?
C8 S2 C11 C10 0.02(18) . . . . ?
C8 C9 C10 C11 -0.3(3) . . . . ?
C9 C10 C11 S2 0.2(3) . . . . ?
C11 S2 C8 C7 179.81(15) . . . . ?
C11 S2 C8 C9 -0.19(16) . . . . ?
C12 C5 C6 O3 -0.55(19) . . . . ?
C12 C5 C6 C7 177.39(16) . . . . ?
C12 C13 C17 C16 -0.5(3) . . . . ?
C12 C14 C15 C16 -0.8(3) . . . . ?
C13 O3 C6 C5 -0.31(18) . . . . ?
C13 O3 C6 C7 -178.45(14) . . . . ?
C13 C12 C14 C15 1.6(3) . . . . ?
C14 C12 C13 O3 178.95(15) . . . . ?
C14 C12 C13 C17 -1.0(3) . . . . ?
C14 C15 C16 C17 -0.9(3) . . . . ?
C15 C16 C17 C13 1.5(3) . . . . ?
C18 S1 N1 C4 -91.47(14) . . . . ?
C18 S1 N1 C5 54.80(14) . . . . ?
C18 C19 C20 C21 0.8(3) . . . . ?
C19 C18 C23 C22 -0.9(3) . . . . ?
C19 C20 C21 C22 -0.4(3) . . . . ?
C19 C20 C21 C24 178.98(19) . . . . ?
C20 C21 C22 C23 -0.7(3) . . . . ?
C21 C22 C23 C18 1.3(3) . . . . ?
C23 C18 C19 C20 -0.1(3) . . . . ?
C24 C21 C22 C23 179.94(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2073338'
loop_
_audit_author_name
_audit_author_address
'youliang Shao'
;Lan Zhou university
China
;
_audit_update_record             
;
2021-03-26 deposited with the CCDC.	2021-07-06 downloaded from the CCDC.
;
_audit_creation_date             2021-03-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H25 N O7 S'
_chemical_formula_sum            'C30 H25 N O7 S'
_chemical_formula_weight         543.57
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3915(5)
_cell_length_b                   11.6757(4)
_cell_length_c                   12.0576(5)
_cell_angle_alpha                70.795(2)
_cell_angle_beta                 64.1710(10)
_cell_angle_gamma                74.407(2)
_cell_volume                     1348.22(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5949
_cell_measurement_temperature    270.0
_cell_measurement_theta_max      27.094
_cell_measurement_theta_min      2.938
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.967
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0896 before and 0.0449 after correction.
The Ratio of minimum to maximum transmission is 0.9488.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16557
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.141
_diffrn_reflns_theta_min         2.938
_diffrn_ambient_temperature      270.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4717
_reflns_number_total             5881
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5881
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0521P)²+0.4635P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1242
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 C00S(H00S), C3(H3), C4(H4), C6(H6), C7(H7), C19(H19), C20(H20), C21(H21),
 C22(H22), C24(H24), C25(H25), C26(H26), C27(H27)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C11(H11A,H11B,H11C), 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 0.81550(5) 0.39343(4) 0.82066(5) 0.04977(15) Uani 1 1 d . . . . .
O1 O 0.85872(16) 0.33987(15) 0.71480(19) 0.0731(5) Uani 1 1 d . . . . .
O2 O 0.83238(18) 0.31840(14) 0.93532(18) 0.0763(5) Uani 1 1 d . . . . .
O3 O 0.39679(16) 0.44319(17) 0.87636(15) 0.0730(5) Uani 1 1 d . . . . .
O4 O 0.41318(13) 0.59530(14) 0.70548(15) 0.0588(4) Uani 1 1 d . . . . .
O5 O 0.70518(16) 0.57910(13) 0.46672(14) 0.0577(4) Uani 1 1 d . . . . .
O6 O 0.56587(14) 0.75217(12) 0.43692(13) 0.0485(3) Uani 1 1 d . . . . .
O7 O 0.70481(12) 0.99958(10) 0.63627(11) 0.0392(3) Uani 1 1 d . . . . .
N1 N 0.61544(13) 0.70225(12) 0.80567(12) 0.0324(3) Uani 1 1 d . . . . .
C00S C 0.7125(2) 1.09926(18) 0.25057(19) 0.0487(5) Uani 1 1 d . . . . .
H00S H 0.668800 1.176564 0.225309 0.058 Uiso 1 1 calc R U . . .
C1 C 1.0373(3) 0.8655(2) 0.6433(3) 0.0830(9) Uani 1 1 d . . . . .
H1A H 0.968891 0.930063 0.628898 0.124 Uiso 1 1 calc R U . . .
H1B H 1.113980 0.868072 0.565832 0.124 Uiso 1 1 calc R U . . .
H1C H 1.059114 0.876012 0.707437 0.124 Uiso 1 1 calc R U . . .
C2 C 0.98978(18) 0.74317(19) 0.6870(2) 0.0524(5) Uani 1 1 d . . . . .
C3 C 0.94343(19) 0.6838(2) 0.8143(2) 0.0525(5) Uani 1 1 d . . . . .
H3 H 0.945448 0.717929 0.872944 0.063 Uiso 1 1 calc R U . . .
C4 C 0.89415(19) 0.57466(19) 0.85633(19) 0.0489(5) Uani 1 1 d . . . . .
H4 H 0.862833 0.535891 0.942431 0.059 Uiso 1 1 calc R U . . .
C5 C 0.89195(17) 0.52388(16) 0.76893(18) 0.0416(4) Uani 1 1 d . . . . .
C6 C 0.93972(19) 0.5810(2) 0.64086(19) 0.0522(5) Uani 1 1 d . . . . .
H6 H 0.938902 0.546487 0.581893 0.063 Uiso 1 1 calc R U . . .
C7 C 0.9888(2) 0.6904(2) 0.6012(2) 0.0588(6) Uani 1 1 d . . . . .
H7 H 1.021692 0.728611 0.515058 0.071 Uiso 1 1 calc R U . . .
C8 C 0.64420(17) 0.44829(16) 0.86408(17) 0.0400(4) Uani 1 1 d . . . . .
H8A H 0.596582 0.378547 0.907412 0.048 Uiso 1 1 calc R U . . .
H8B H 0.617971 0.497810 0.924081 0.048 Uiso 1 1 calc R U . . .
C9 C 0.60251(16) 0.52411(14) 0.75416(15) 0.0336(3) Uani 1 1 d . . . . .
H9 H 0.656487 0.487704 0.681560 0.040 Uiso 1 1 calc R U . . .
C10 C 0.45896(17) 0.51521(16) 0.78877(16) 0.0373(4) Uani 1 1 d . . . . .
C11 C 0.2769(2) 0.5992(2) 0.7270(3) 0.0698(7) Uani 1 1 d . . . . .
H11A H 0.257555 0.656343 0.656874 0.105 Uiso 1 1 calc R U . . .
H11B H 0.220270 0.624709 0.803916 0.105 Uiso 1 1 calc R U . . .
H11C H 0.262621 0.519137 0.734591 0.105 Uiso 1 1 calc R U . . .
C12 C 0.62456(15) 0.65803(14) 0.71256(15) 0.0304(3) Uani 1 1 d . . . . .
C13 C 0.65348(15) 0.72726(14) 0.58644(15) 0.0316(3) Uani 1 1 d . . . . .
C14 C 0.68278(15) 0.84722(14) 0.54897(14) 0.0308(3) Uani 1 1 d . . . . .
C15 C 0.67483(15) 0.88879(14) 0.64722(15) 0.0319(3) Uani 1 1 d . . . . .
C16 C 0.64122(15) 0.81686(14) 0.77130(15) 0.0315(3) Uani 1 1 d . . . . .
C17 C 0.65298(17) 0.88681(15) 0.84415(16) 0.0361(4) Uani 1 1 d . . . . .
C18 C 0.69249(17) 0.99578(16) 0.75726(16) 0.0380(4) Uani 1 1 d . . . . .
C19 C 0.7205(2) 1.08662(18) 0.7880(2) 0.0491(5) Uani 1 1 d . . . . .
H19 H 0.746285 1.158976 0.728680 0.059 Uiso 1 1 calc R U . . .
C20 C 0.7077(2) 1.06337(19) 0.9126(2) 0.0559(5) Uani 1 1 d . . . . .
H20 H 0.725582 1.121815 0.937768 0.067 Uiso 1 1 calc R U . . .
C21 C 0.6689(2) 0.95508(19) 1.0013(2) 0.0545(5) Uani 1 1 d . . . . .
H21 H 0.661626 0.942827 1.084092 0.065 Uiso 1 1 calc R U . . .
C22 C 0.6409(2) 0.86559(17) 0.96889(17) 0.0445(4) Uani 1 1 d . . . . .
H22 H 0.614835 0.793408 1.028481 0.053 Uiso 1 1 calc R U . . .
C23 C 0.73020(16) 0.91873(15) 0.41436(15) 0.0336(3) Uani 1 1 d . . . . .
C24 C 0.83938(19) 0.86787(18) 0.32457(17) 0.0470(4) Uani 1 1 d . . . . .
H24 H 0.882304 0.789803 0.348777 0.056 Uiso 1 1 calc R U . . .
C25 C 0.8843(2) 0.9334(2) 0.19898(19) 0.0602(6) Uani 1 1 d . . . . .
H25 H 0.957784 0.899276 0.139002 0.072 Uiso 1 1 calc R U . . .
C26 C 0.8212(2) 1.0486(2) 0.16227(19) 0.0567(5) Uani 1 1 d . . . . .
H26 H 0.852030 1.092251 0.077723 0.068 Uiso 1 1 calc R U . . .
C27 C 0.66779(17) 1.03561(16) 0.37702(17) 0.0388(4) Uani 1 1 d . . . . .
H27 H 0.595882 1.071250 0.436934 0.047 Uiso 1 1 calc R U . . .
C28 C 0.64728(18) 0.67562(16) 0.49107(16) 0.0392(4) Uani 1 1 d . . . . .
C29 C 0.5518(3) 0.7133(3) 0.3417(3) 0.0821(9) Uani 1 1 d . . . . .
H29A H 0.637186 0.696911 0.277590 0.123 Uiso 1 1 calc R U . . .
H29B H 0.497681 0.776951 0.303413 0.123 Uiso 1 1 calc R U . . .
H29C H 0.511285 0.640171 0.380792 0.123 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 1.4404(17) . ?
S1 O2 1.4353(16) . ?
S1 C5 1.7556(18) . ?
S1 C8 1.7750(19) . ?
O3 C10 1.187(2) . ?
O4 C10 1.316(2) . ?
O4 C11 1.448(2) . ?
O5 C28 1.200(2) . ?
O6 C28 1.335(2) . ?
O6 C29 1.447(2) . ?
O7 C15 1.3759(18) . ?
O7 C18 1.390(2) . ?
N1 C12 1.337(2) . ?
N1 C16 1.338(2) . ?
C00S H00S 0.9300 . ?
C00S C26 1.374(3) . ?
C00S C27 1.385(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.510(3) . ?
C2 C3 1.380(3) . ?
C2 C7 1.372(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.381(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(3) . ?
C5 C6 1.383(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.386(3) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.522(2) . ?
C9 H9 0.9800 . ?
C9 C10 1.526(2) . ?
C9 C12 1.531(2) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.404(2) . ?
C13 C14 1.408(2) . ?
C13 C28 1.497(2) . ?
C14 C15 1.381(2) . ?
C14 C23 1.487(2) . ?
C15 C16 1.392(2) . ?
C16 C17 1.446(2) . ?
C17 C18 1.392(2) . ?
C17 C22 1.391(2) . ?
C18 C19 1.381(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.383(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.392(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.379(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.387(2) . ?
C23 C27 1.387(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.383(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.374(3) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 C5 108.49(10) . . ?
O1 S1 C8 108.13(9) . . ?
O2 S1 O1 118.84(11) . . ?
O2 S1 C5 108.77(9) . . ?
O2 S1 C8 106.20(10) . . ?
C5 S1 C8 105.63(8) . . ?
C10 O4 C11 117.49(17) . . ?
C28 O6 C29 115.66(16) . . ?
C15 O7 C18 105.06(12) . . ?
C12 N1 C16 116.02(13) . . ?
C26 C00S H00S 119.9 . . ?
C26 C00S C27 120.23(18) . . ?
C27 C00S H00S 119.9 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 120.7(2) . . ?
C7 C2 C1 120.6(2) . . ?
C7 C2 C3 118.67(19) . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.4(2) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.14(19) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 S1 120.12(15) . . ?
C4 C5 C6 120.34(18) . . ?
C6 C5 S1 119.31(15) . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.3(2) . . ?
C7 C6 H6 120.3 . . ?
C2 C7 C6 121.1(2) . . ?
C2 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
S1 C8 H8A 108.5 . . ?
S1 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C9 C8 S1 115.09(12) . . ?
C9 C8 H8A 108.5 . . ?
C9 C8 H8B 108.5 . . ?
C8 C9 H9 107.5 . . ?
C8 C9 C10 109.64(13) . . ?
C8 C9 C12 113.27(13) . . ?
C10 C9 H9 107.5 . . ?
C10 C9 C12 111.13(13) . . ?
C12 C9 H9 107.5 . . ?
O3 C10 O4 123.65(17) . . ?
O3 C10 C9 125.17(17) . . ?
O4 C10 C9 111.12(14) . . ?
O4 C11 H11A 109.5 . . ?
O4 C11 H11B 109.5 . . ?
O4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 C9 114.43(13) . . ?
N1 C12 C13 123.29(14) . . ?
C13 C12 C9 122.28(14) . . ?
C12 C13 C14 121.02(14) . . ?
C12 C13 C28 119.87(14) . . ?
C14 C13 C28 119.05(14) . . ?
C13 C14 C23 123.23(14) . . ?
C15 C14 C13 113.90(14) . . ?
C15 C14 C23 122.63(14) . . ?
O7 C15 C14 126.03(14) . . ?
O7 C15 C16 111.67(13) . . ?
C14 C15 C16 122.21(14) . . ?
N1 C16 C15 123.47(14) . . ?
N1 C16 C17 130.06(15) . . ?
C15 C16 C17 106.24(13) . . ?
C18 C17 C16 105.00(14) . . ?
C22 C17 C16 135.27(16) . . ?
C22 C17 C18 119.62(16) . . ?
O7 C18 C17 112.01(14) . . ?
C19 C18 O7 124.57(16) . . ?
C19 C18 C17 123.39(17) . . ?
C18 C19 H19 122.1 . . ?
C18 C19 C20 115.89(18) . . ?
C20 C19 H19 122.1 . . ?
C19 C20 H20 119.0 . . ?
C19 C20 C21 121.95(18) . . ?
C21 C20 H20 119.0 . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.34(18) . . ?
C22 C21 H21 119.3 . . ?
C17 C22 H22 121.1 . . ?
C21 C22 C17 117.82(17) . . ?
C21 C22 H22 121.1 . . ?
C24 C23 C14 119.38(15) . . ?
C27 C23 C14 121.23(15) . . ?
C27 C23 C24 119.39(16) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 119.93(19) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.4(2) . . ?
C26 C25 H25 119.8 . . ?
C00S C26 H26 120.0 . . ?
C25 C26 C00S 119.97(18) . . ?
C25 C26 H26 120.0 . . ?
C00S C27 C23 120.03(17) . . ?
C00S C27 H27 120.0 . . ?
C23 C27 H27 120.0 . . ?
O5 C28 O6 124.21(16) . . ?
O5 C28 C13 125.69(16) . . ?
O6 C28 C13 110.09(14) . . ?
O6 C29 H29A 109.5 . . ?
O6 C29 H29B 109.5 . . ?
O6 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C5 C6 C7 173.98(16) . . . . ?
S1 C8 C9 C10 153.79(12) . . . . ?
S1 C8 C9 C12 -81.45(16) . . . . ?
O1 S1 C5 C4 -163.88(15) . . . . ?
O1 S1 C5 C6 21.60(18) . . . . ?
O1 S1 C8 C9 -47.64(15) . . . . ?
O2 S1 C5 C4 -33.27(19) . . . . ?
O2 S1 C5 C6 152.21(16) . . . . ?
O2 S1 C8 C9 -176.23(13) . . . . ?
O7 C15 C16 N1 -175.95(14) . . . . ?
O7 C15 C16 C17 -1.00(18) . . . . ?
O7 C18 C19 C20 -177.18(18) . . . . ?
N1 C12 C13 C14 3.9(2) . . . . ?
N1 C12 C13 C28 -173.28(15) . . . . ?
N1 C16 C17 C18 174.69(17) . . . . ?
N1 C16 C17 C22 -1.3(3) . . . . ?
C1 C2 C3 C4 177.0(2) . . . . ?
C1 C2 C7 C6 -176.9(2) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C3 C2 C7 C6 1.5(3) . . . . ?
C3 C4 C5 S1 -173.84(15) . . . . ?
C3 C4 C5 C6 0.6(3) . . . . ?
C4 C5 C6 C7 -0.5(3) . . . . ?
C5 S1 C8 C9 68.35(14) . . . . ?
C5 C6 C7 C2 -0.5(3) . . . . ?
C7 C2 C3 C4 -1.4(3) . . . . ?
C8 S1 C5 C4 80.37(17) . . . . ?
C8 S1 C5 C6 -94.15(17) . . . . ?
C8 C9 C10 O3 -13.1(3) . . . . ?
C8 C9 C10 O4 169.39(15) . . . . ?
C8 C9 C12 N1 -29.9(2) . . . . ?
C8 C9 C12 C13 149.33(15) . . . . ?
C9 C12 C13 C14 -175.30(14) . . . . ?
C9 C12 C13 C28 7.5(2) . . . . ?
C10 C9 C12 N1 94.02(16) . . . . ?
C10 C9 C12 C13 -86.71(18) . . . . ?
C11 O4 C10 O3 3.5(3) . . . . ?
C11 O4 C10 C9 -178.95(17) . . . . ?
C12 N1 C16 C15 0.5(2) . . . . ?
C12 N1 C16 C17 -173.18(16) . . . . ?
C12 C9 C10 O3 -139.1(2) . . . . ?
C12 C9 C10 O4 43.40(19) . . . . ?
C12 C13 C14 C15 -2.4(2) . . . . ?
C12 C13 C14 C23 172.14(15) . . . . ?
C12 C13 C28 O5 -54.7(3) . . . . ?
C12 C13 C28 O6 124.57(16) . . . . ?
C13 C14 C15 O7 176.47(15) . . . . ?
C13 C14 C15 C16 0.2(2) . . . . ?
C13 C14 C23 C24 -53.3(2) . . . . ?
C13 C14 C23 C27 127.08(18) . . . . ?
C14 C13 C28 O5 128.1(2) . . . . ?
C14 C13 C28 O6 -52.7(2) . . . . ?
C14 C15 C16 N1 0.8(3) . . . . ?
C14 C15 C16 C17 175.71(15) . . . . ?
C14 C23 C24 C25 179.91(18) . . . . ?
C14 C23 C27 C00S -178.77(16) . . . . ?
C15 O7 C18 C17 -1.25(19) . . . . ?
C15 O7 C18 C19 176.51(18) . . . . ?
C15 C14 C23 C24 120.77(19) . . . . ?
C15 C14 C23 C27 -58.8(2) . . . . ?
C15 C16 C17 C18 0.20(18) . . . . ?
C15 C16 C17 C22 -175.8(2) . . . . ?
C16 N1 C12 C9 176.50(13) . . . . ?
C16 N1 C12 C13 -2.8(2) . . . . ?
C16 C17 C18 O7 0.66(19) . . . . ?
C16 C17 C18 C19 -177.13(18) . . . . ?
C16 C17 C22 C21 175.7(2) . . . . ?
C17 C18 C19 C20 0.3(3) . . . . ?
C18 O7 C15 C14 -175.18(16) . . . . ?
C18 O7 C15 C16 1.38(18) . . . . ?
C18 C17 C22 C21 0.1(3) . . . . ?
C18 C19 C20 C21 -0.1(3) . . . . ?
C19 C20 C21 C22 -0.1(4) . . . . ?
C20 C21 C22 C17 0.1(3) . . . . ?
C22 C17 C18 O7 177.43(16) . . . . ?
C22 C17 C18 C19 -0.4(3) . . . . ?
C23 C14 C15 O7 1.9(3) . . . . ?
C23 C14 C15 C16 -174.34(15) . . . . ?
C23 C24 C25 C26 -0.3(3) . . . . ?
C24 C23 C27 C00S 1.6(3) . . . . ?
C24 C25 C26 C00S -0.1(3) . . . . ?
C26 C00S C27 C23 -2.0(3) . . . . ?
C27 C00S C26 C25 1.3(3) . . . . ?
C27 C23 C24 C25 -0.5(3) . . . . ?
C28 C13 C14 C15 174.79(14) . . . . ?
C28 C13 C14 C23 -10.7(2) . . . . ?
C29 O6 C28 O5 -1.2(3) . . . . ?
C29 O6 C28 C13 179.53(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
