# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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 
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data_20210918_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2111092'
loop_
_audit_author_name
_audit_author_address
YuJinhang
;ZheJiang Normal University
China
;
_audit_update_record             
;
2021-09-21 deposited with the CCDC.	2022-02-10 downloaded from the CCDC.
;
_audit_creation_date             2021-09-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H27 N O6 S'
_chemical_formula_sum            'C30 H27 N O6 S'
_chemical_formula_weight         529.58
_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                   10.2538(6)
_cell_length_b                   11.2736(6)
_cell_length_c                   13.5192(7)
_cell_angle_alpha                66.045(2)
_cell_angle_beta                 76.756(2)
_cell_angle_gamma                69.057(2)
_cell_volume                     1327.35(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.980
_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7129
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0791 before and 0.0450 after correction.
The Ratio of minimum to maximum transmission is 0.9561.
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    1.325
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27624
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_min         2.495
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4948
_reflns_number_total             6021
_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 1.5 (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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.032
_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     345
_refine_ls_number_reflns         6021
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0496
_refine_ls_restrained_S_all      1.026
_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)+(0.0668P)²+0.3433P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1398
_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:
 C2(H2A,H2B), C6(H6A,H6B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C19(H19),
 C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26), C28(H28), C29(H29)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.17150(5) 0.58580(4) 0.67250(4) 0.06070(15) Uani 1 1 d . . . . .
O1 O 0.19400(18) 0.69051(15) 0.69402(14) 0.0872(5) Uani 1 1 d . . . . .
O2 O 0.06508(14) 0.52518(15) 0.73595(11) 0.0744(4) Uani 1 1 d . . . . .
O3 O 0.61673(18) 0.25311(16) 1.02146(13) 0.0854(5) Uani 1 1 d . . . . .
O4 O 0.6473(2) 0.45478(19) 0.92576(16) 0.1012(6) Uani 1 1 d . . . . .
O5 O 0.24652(13) 0.28432(12) 0.70725(10) 0.0601(3) Uani 1 1 d . . . . .
O6 O 0.51151(16) 0.24687(13) 0.55259(10) 0.0687(4) Uani 1 1 d . . . . .
N1 N 0.32399(14) 0.46190(13) 0.68703(11) 0.0515(3) Uani 1 1 d . . . . .
C1 C 0.7318(5) 0.1136(4) 1.1764(3) 0.1468(16) Uani 1 1 d . . . . .
H1A H 0.804956 0.061939 1.138301 0.220 Uiso 1 1 calc R U . . .
H1B H 0.655348 0.074909 1.202307 0.220 Uiso 1 1 calc R U . . .
H1C H 0.767525 0.111580 1.236962 0.220 Uiso 1 1 calc R U . . .
C2 C 0.6863(4) 0.2430(3) 1.1087(3) 0.1253(12) Uani 1 1 d . . . . .
H2A H 0.765313 0.279106 1.077348 0.150 Uiso 1 1 calc R U . . .
H2B H 0.621230 0.297490 1.149487 0.150 Uiso 1 1 calc R U . . .
C3 C 0.6027(2) 0.3658(2) 0.93579(17) 0.0660(5) Uani 1 1 d . . . . .
C4 C 0.52834(17) 0.36744(17) 0.85218(14) 0.0526(4) Uani 1 1 d . . . . .
C5 C 0.52100(18) 0.47275(18) 0.75926(15) 0.0584(4) Uani 1 1 d . . . . .
H5 H 0.561578 0.536926 0.754377 0.070 Uiso 1 1 calc R U . . .
C6 C 0.4549(2) 0.49968(19) 0.66175(15) 0.0598(4) Uani 1 1 d . . . . .
H6A H 0.434943 0.595731 0.618050 0.072 Uiso 1 1 calc R U . . .
H6B H 0.521817 0.449771 0.618250 0.072 Uiso 1 1 calc R U . . .
C7 C 0.33456(16) 0.32499(16) 0.71705(12) 0.0468(3) Uani 1 1 d . . . . .
C8 C 0.46485(16) 0.23304(15) 0.77247(12) 0.0466(3) Uani 1 1 d . . . . .
C9 C 0.47417(17) 0.24795(15) 0.87720(12) 0.0481(3) Uani 1 1 d . . . . .
H9 H 0.545679 0.166174 0.915699 0.058 Uiso 1 1 calc R U . . .
C10 C 0.33789(17) 0.24931(16) 0.95186(12) 0.0490(3) Uani 1 1 d . . . . .
C11 C 0.2657(2) 0.35273(19) 0.99165(14) 0.0587(4) Uani 1 1 d . . . . .
H11 H 0.300026 0.426131 0.971727 0.070 Uiso 1 1 calc R U . . .
C12 C 0.1436(2) 0.3493(3) 1.06042(17) 0.0746(5) Uani 1 1 d . . . . .
H12 H 0.097175 0.419479 1.086977 0.090 Uiso 1 1 calc R U . . .
C13 C 0.0910(3) 0.2432(3) 1.08949(18) 0.0888(7) Uani 1 1 d . . . . .
H13 H 0.009088 0.240509 1.136250 0.107 Uiso 1 1 calc R U . . .
C14 C 0.1595(3) 0.1406(3) 1.0494(2) 0.0939(8) Uani 1 1 d . . . . .
H14 H 0.122607 0.069147 1.067860 0.113 Uiso 1 1 calc R U . . .
C15 C 0.2836(2) 0.1425(2) 0.98119(16) 0.0705(5) Uani 1 1 d . . . . .
H15 H 0.330091 0.071656 0.955334 0.085 Uiso 1 1 calc R U . . .
C16 C 0.56293(18) 0.14328(16) 0.73415(14) 0.0527(4) Uani 1 1 d . . . . .
H16 H 0.633031 0.078803 0.777725 0.063 Uiso 1 1 calc R U . . .
C17 C 0.56506(18) 0.14179(17) 0.62441(13) 0.0521(4) Uani 1 1 d . . . . .
C18 C 0.63441(17) 0.01234(17) 0.60479(14) 0.0520(4) Uani 1 1 d . . . . .
C19 C 0.6590(2) 0.0145(2) 0.49844(16) 0.0642(5) Uani 1 1 d . . . . .
H19 H 0.633928 0.096764 0.441068 0.077 Uiso 1 1 calc R U . . .
C20 C 0.7199(2) -0.1044(2) 0.47790(19) 0.0768(6) Uani 1 1 d . . . . .
H20 H 0.735439 -0.102551 0.406834 0.092 Uiso 1 1 calc R U . . .
C21 C 0.7576(3) -0.2249(2) 0.5618(2) 0.0893(7) Uani 1 1 d . . . . .
H21 H 0.800274 -0.304914 0.547260 0.107 Uiso 1 1 calc R U . . .
C22 C 0.7335(3) -0.2300(2) 0.6670(2) 0.0900(7) Uani 1 1 d . . . . .
H22 H 0.758432 -0.313158 0.723571 0.108 Uiso 1 1 calc R U . . .
C23 C 0.6721(2) -0.11148(19) 0.68927(17) 0.0675(5) Uani 1 1 d . . . . .
H23 H 0.656114 -0.114735 0.760752 0.081 Uiso 1 1 calc R U . . .
C24 C 0.14814(18) 0.64585(17) 0.53369(15) 0.0561(4) Uani 1 1 d . . . . .
C25 C 0.1488(3) 0.5573(2) 0.48820(17) 0.0863(7) Uani 1 1 d . . . . .
H25 H 0.167332 0.465001 0.529281 0.104 Uiso 1 1 calc R U . . .
C26 C 0.1219(3) 0.6053(2) 0.38088(18) 0.0888(7) Uani 1 1 d . . . . .
H26 H 0.123163 0.543896 0.350737 0.107 Uiso 1 1 calc R U . . .
C27 C 0.09372(19) 0.7392(2) 0.31821(16) 0.0670(5) Uani 1 1 d . . . . .
C28 C 0.0934(2) 0.8274(2) 0.3656(2) 0.0810(6) Uani 1 1 d . . . . .
H28 H 0.074451 0.919753 0.324500 0.097 Uiso 1 1 calc R U . . .
C29 C 0.1206(2) 0.7819(2) 0.47268(19) 0.0736(5) Uani 1 1 d . . . . .
H29 H 0.120181 0.842805 0.502941 0.088 Uiso 1 1 calc R U . . .
C30 C 0.0628(3) 0.7872(3) 0.20262(18) 0.0921(7) Uani 1 1 d . . . . .
H30A H 0.146350 0.797238 0.154730 0.138 Uiso 1 1 calc R U . . .
H30B H -0.009145 0.873082 0.185591 0.138 Uiso 1 1 calc R U . . .
H30C H 0.031457 0.721773 0.193614 0.138 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 1.4268(15) . ?
S1 O2 1.4219(15) . ?
S1 N1 1.6707(14) . ?
S1 C24 1.7595(19) . ?
O3 C2 1.459(3) . ?
O3 C3 1.314(3) . ?
O4 C3 1.193(2) . ?
O5 C7 1.2012(19) . ?
O6 C17 1.222(2) . ?
N1 C6 1.477(2) . ?
N1 C7 1.397(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.345(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.492(2) . ?
C4 C5 1.327(3) . ?
C4 C9 1.522(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.492(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.503(2) . ?
C8 C9 1.520(2) . ?
C8 C16 1.328(2) . ?
C9 H9 0.9800 . ?
C9 C10 1.524(2) . ?
C10 C11 1.381(2) . ?
C10 C15 1.382(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.380(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.363(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.371(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.391(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.486(2) . ?
C17 C18 1.480(2) . ?
C18 C19 1.393(2) . ?
C18 C23 1.387(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.374(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.362(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.368(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.382(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.366(3) . ?
C24 C29 1.372(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.383(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.358(3) . ?
C27 C28 1.384(3) . ?
C27 C30 1.501(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.384(3) . ?
C29 H29 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 N1 105.64(9) . . ?
O1 S1 C24 108.15(9) . . ?
O2 S1 O1 120.28(10) . . ?
O2 S1 N1 107.21(8) . . ?
O2 S1 C24 109.57(9) . . ?
N1 S1 C24 104.89(8) . . ?
C3 O3 C2 116.30(19) . . ?
C6 N1 S1 118.32(11) . . ?
C7 N1 S1 123.43(11) . . ?
C7 N1 C6 118.18(13) . . ?
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 . . ?
O3 C2 H2A 109.3 . . ?
O3 C2 H2B 109.3 . . ?
C1 C2 O3 111.6(2) . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
O3 C3 C4 112.25(16) . . ?
O4 C3 O3 123.41(18) . . ?
O4 C3 C4 124.3(2) . . ?
C3 C4 C9 118.55(16) . . ?
C5 C4 C3 115.72(16) . . ?
C5 C4 C9 125.66(15) . . ?
C4 C5 H5 116.4 . . ?
C4 C5 C6 127.27(16) . . ?
C6 C5 H5 116.4 . . ?
N1 C6 C5 114.38(14) . . ?
N1 C6 H6A 108.7 . . ?
N1 C6 H6B 108.7 . . ?
C5 C6 H6A 108.7 . . ?
C5 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
O5 C7 N1 124.76(15) . . ?
O5 C7 C8 123.40(14) . . ?
N1 C7 C8 111.64(13) . . ?
C7 C8 C9 114.97(12) . . ?
C16 C8 C7 122.52(14) . . ?
C16 C8 C9 122.49(14) . . ?
C4 C9 H9 106.4 . . ?
C4 C9 C10 115.00(13) . . ?
C8 C9 C4 110.34(13) . . ?
C8 C9 H9 106.4 . . ?
C8 C9 C10 111.83(12) . . ?
C10 C9 H9 106.4 . . ?
C11 C10 C9 123.01(15) . . ?
C11 C10 C15 118.27(17) . . ?
C15 C10 C9 118.72(15) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.28(18) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.1(2) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.6(2) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.6(2) . . ?
C15 C14 H14 119.7 . . ?
C10 C15 C14 120.1(2) . . ?
C10 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C8 C16 H16 118.7 . . ?
C8 C16 C17 122.58(15) . . ?
C17 C16 H16 118.7 . . ?
O6 C17 C16 119.58(14) . . ?
O6 C17 C18 121.72(15) . . ?
C18 C17 C16 118.69(14) . . ?
C19 C18 C17 119.00(16) . . ?
C23 C18 C17 122.01(15) . . ?
C23 C18 C19 118.96(16) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.34(19) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 119.9(2) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 120.92(19) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0(2) . . ?
C23 C22 H22 120.0 . . ?
C18 C23 H23 120.1 . . ?
C22 C23 C18 119.88(19) . . ?
C22 C23 H23 120.1 . . ?
C25 C24 S1 119.57(14) . . ?
C25 C24 C29 119.79(19) . . ?
C29 C24 S1 120.52(16) . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.83(19) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.0 . . ?
C27 C26 C25 122.0(2) . . ?
C27 C26 H26 119.0 . . ?
C26 C27 C28 117.40(19) . . ?
C26 C27 C30 120.2(2) . . ?
C28 C27 C30 122.4(2) . . ?
C27 C28 H28 119.2 . . ?
C27 C28 C29 121.69(19) . . ?
C29 C28 H28 119.2 . . ?
C24 C29 C28 119.3(2) . . ?
C24 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 N1 C6 C5 103.81(16) . . . . ?
S1 N1 C7 O5 21.2(2) . . . . ?
S1 N1 C7 C8 -153.85(11) . . . . ?
S1 C24 C25 C26 176.0(2) . . . . ?
S1 C24 C29 C28 -175.72(16) . . . . ?
O1 S1 N1 C6 -30.29(15) . . . . ?
O1 S1 N1 C7 152.74(14) . . . . ?
O1 S1 C24 C25 168.78(19) . . . . ?
O1 S1 C24 C29 -15.31(19) . . . . ?
O2 S1 N1 C6 -159.70(13) . . . . ?
O2 S1 N1 C7 23.33(15) . . . . ?
O2 S1 C24 C25 -58.4(2) . . . . ?
O2 S1 C24 C29 117.50(17) . . . . ?
O3 C3 C4 C5 -174.34(17) . . . . ?
O3 C3 C4 C9 2.9(2) . . . . ?
O4 C3 C4 C5 4.1(3) . . . . ?
O4 C3 C4 C9 -178.7(2) . . . . ?
O5 C7 C8 C9 -114.14(17) . . . . ?
O5 C7 C8 C16 64.4(2) . . . . ?
O6 C17 C18 C19 10.3(3) . . . . ?
O6 C17 C18 C23 -167.78(18) . . . . ?
N1 S1 C24 C25 56.4(2) . . . . ?
N1 S1 C24 C29 -127.69(16) . . . . ?
N1 C7 C8 C9 61.01(17) . . . . ?
N1 C7 C8 C16 -120.49(17) . . . . ?
C2 O3 C3 O4 2.5(4) . . . . ?
C2 O3 C3 C4 -179.0(2) . . . . ?
C3 O3 C2 C1 -162.1(3) . . . . ?
C3 C4 C5 C6 179.26(17) . . . . ?
C3 C4 C9 C8 -153.91(15) . . . . ?
C3 C4 C9 C10 78.47(19) . . . . ?
C4 C5 C6 N1 38.0(3) . . . . ?
C4 C9 C10 C11 1.9(2) . . . . ?
C4 C9 C10 C15 -178.17(15) . . . . ?
C5 C4 C9 C8 23.0(2) . . . . ?
C5 C4 C9 C10 -104.62(19) . . . . ?
C6 N1 C7 O5 -155.75(16) . . . . ?
C6 N1 C7 C8 29.18(19) . . . . ?
C7 N1 C6 C5 -79.06(19) . . . . ?
C7 C8 C9 C4 -82.25(16) . . . . ?
C7 C8 C9 C10 47.09(18) . . . . ?
C7 C8 C16 C17 10.8(3) . . . . ?
C8 C9 C10 C11 -124.96(16) . . . . ?
C8 C9 C10 C15 55.0(2) . . . . ?
C8 C16 C17 O6 26.5(3) . . . . ?
C8 C16 C17 C18 -154.34(17) . . . . ?
C9 C4 C5 C6 2.3(3) . . . . ?
C9 C8 C16 C17 -170.85(15) . . . . ?
C9 C10 C11 C12 -179.03(16) . . . . ?
C9 C10 C15 C14 179.91(19) . . . . ?
C10 C11 C12 C13 -0.7(3) . . . . ?
C11 C10 C15 C14 -0.2(3) . . . . ?
C11 C12 C13 C14 -0.5(4) . . . . ?
C12 C13 C14 C15 1.4(4) . . . . ?
C13 C14 C15 C10 -1.0(4) . . . . ?
C15 C10 C11 C12 1.0(3) . . . . ?
C16 C8 C9 C4 99.25(18) . . . . ?
C16 C8 C9 C10 -131.40(17) . . . . ?
C16 C17 C18 C19 -168.75(16) . . . . ?
C16 C17 C18 C23 13.1(3) . . . . ?
C17 C18 C19 C20 -178.37(18) . . . . ?
C17 C18 C23 C22 178.4(2) . . . . ?
C18 C19 C20 C21 -0.5(3) . . . . ?
C19 C18 C23 C22 0.3(3) . . . . ?
C19 C20 C21 C22 1.1(4) . . . . ?
C20 C21 C22 C23 -1.0(4) . . . . ?
C21 C22 C23 C18 0.3(4) . . . . ?
C23 C18 C19 C20 -0.2(3) . . . . ?
C24 S1 N1 C6 83.86(14) . . . . ?
C24 S1 N1 C7 -93.11(14) . . . . ?
C24 C25 C26 C27 -0.3(4) . . . . ?
C25 C24 C29 C28 0.2(3) . . . . ?
C25 C26 C27 C28 0.3(4) . . . . ?
C25 C26 C27 C30 -179.0(2) . . . . ?
C26 C27 C28 C29 0.0(3) . . . . ?
C27 C28 C29 C24 -0.2(3) . . . . ?
C29 C24 C25 C26 0.1(4) . . . . ?
C30 C27 C28 C29 179.3(2) . . . . ?

_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_20200917_3_0m
_database_code_depnum_ccdc_archive 'CCDC 2111119'
loop_
_audit_author_name
_audit_author_address
'Yu jinhang'
;ZheJiang Normal University
China
;
_audit_update_record             
;
2021-09-21 deposited with the CCDC.	2022-02-10 downloaded from the CCDC.
;
_audit_creation_date             2021-09-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H52 Cl2 N2 O10 S2'
_chemical_formula_sum            'C30 H26 Cl N O5 S'
_chemical_formula_weight         548.03
_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'
Cl Cl 0.1484 0.1585 '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           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   11.0616(5)
_cell_length_b                   11.8157(8)
_cell_length_c                   23.0833(15)
_cell_angle_alpha                90
_cell_angle_beta                 93.228(2)
_cell_angle_gamma                90
_cell_volume                     3012.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7082
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      26.48
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.986
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6889
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1127 before and 0.0482 after correction.
The Ratio of minimum to maximum transmission is 0.9240.
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    0.604
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            32115
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.516
_diffrn_reflns_theta_min         2.524
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4371
_reflns_number_total             6859
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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         0.367
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.032
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         6859
_refine_ls_number_restraints     428
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0499
_refine_ls_restrained_S_all      1.021
_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)+(0.0753P)²+0.5139P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1574
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O5-C27 \\sim O5A-C27
 with sigma of 0.02
 C27-O4 \\sim C27-O4A
 with sigma of 0.02
 O4-C4 \\sim O4A-C4A
 with sigma of 0.02
 O4-C29 \\sim O4A-C29A
 with sigma of 0.04
 C4-C29 \\sim C4A-C29A
 with sigma of 0.02
 C27-C4 \\sim C27-C4A
 with sigma of 0.04
 C21-C26 \\sim C21-C26A
 with sigma of 0.02
 C23-C6 \\sim C23A-C6A
 with sigma of 0.04
 C21-C22 \\sim C21-C22A
 with sigma of 0.02
 C23-C24 \\sim C23A-C24A
 with sigma of 0.02
 C24-C26 \\sim C24A-C26A
 with sigma of 0.04
 C22-C23 \\sim C22A-C23A
 with sigma of 0.02
 C25-C6 \\sim C25A-C6A
 with sigma of 0.04
 C24-C25 \\sim C24A-C25A
 with sigma of 0.02
 C24-C6 \\sim C24A-C6A
 with sigma of 0.02
 C23-C25 \\sim C23A-C25A
 with sigma of 0.04
 C25-C26 \\sim C25A-C26A
 with sigma of 0.02
 C21-C23 \\sim C21-C23A
 with sigma of 0.04
 C21-C25 \\sim C21-C25A
 with sigma of 0.04
 C22-C24 \\sim C22A-C24A
 with sigma of 0.04
3. Rigid bond restraints
 O5, C27, O4, C4, C29, C29A, C4A, O4A, O5A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O2, S1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
O5 \\sim C27 \\sim O4 \\sim C4 \\sim C29 \\sim C29A \\sim C4A \\sim O4A \\sim
O5A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C6 \\sim C6A \\sim
C24A \\sim C25A \\sim C23A \\sim C26A \\sim C22A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
Uanis(C27) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C29A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C21, C22, C23, C24, C25, C26, C6, C6A, C24A, C25A, C23A, C26A, C22A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O5, C27, O4, C4, C29, C29A, C4A, O4A, O5A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(O4A)=
 Sof(O5A)=1-FVAR(1)
 Sof(O5)=Sof(O4)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C29)=Sof(H29A)=Sof(H29B)=
 Sof(H29C)=FVAR(1)
 Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(C24A)=Sof(C25A)=Sof(H25A)=
 Sof(C23A)=Sof(H23A)=Sof(C26A)=Sof(H26A)=Sof(C22A)=Sof(H22A)=1-FVAR(2)
 Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(C25)=Sof(H25)=Sof(C26)=
 Sof(H26)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=FVAR(2)
7.a Ternary CH refined with riding coordinates:
 C7(H7)
7.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C4(H4A,H4B), C4A(H4AA,H4AB)
7.c Me refined with riding coordinates:
 C29A(H29D,H29E,H29F)
7.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C30(H30), C9(H9), C13(H13), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25), C26(H26),
 C25A(H25A), C23A(H23A), C26A(H26A), C22A(H22A)
7.e Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C6(H6A,H6B,H6C), C6A(H6AA,H6AB,H6AC)
;
_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
Cl1 Cl 0.30715(8) 0.94179(7) 0.41483(4) 0.1155(3) Uani 1 1 d . . . . .
S1 S 1.03149(4) 0.69163(6) 0.59196(2) 0.0728(2) Uani 1 1 d . U . . .
O1 O 1.10706(13) 0.77377(18) 0.62051(8) 0.0966(6) Uani 1 1 d . . . . .
O2 O 1.07508(14) 0.58012(16) 0.58509(8) 0.0896(5) Uani 1 1 d . U . . .
O3 O 0.81845(12) 0.55100(13) 0.56461(6) 0.0708(4) Uani 1 1 d . . . . .
O5 O 0.4050(10) 0.5412(11) 0.6605(6) 0.100(3) Uani 0.548(4) 1 d D U P A 1
N1 N 0.90466(13) 0.68443(15) 0.62934(7) 0.0618(4) Uani 1 1 d . . . . .
C1 C 0.3836(2) 0.8642(2) 0.46986(10) 0.0758(6) Uani 1 1 d . . . . .
C2 C 0.5076(2) 0.8612(2) 0.47290(11) 0.0827(7) Uani 1 1 d . . . . .
H2 H 0.550974 0.900214 0.445887 0.099 Uiso 1 1 calc R U . . .
C3 C 0.56789(19) 0.7993(2) 0.51665(10) 0.0728(6) Uani 1 1 d . . . . .
H3 H 0.652075 0.797525 0.518928 0.087 Uiso 1 1 calc R U . . .
C28 C 0.50518(16) 0.74050(17) 0.55673(8) 0.0591(5) Uani 1 1 d . . . . .
C5 C 0.37976(17) 0.7484(2) 0.55314(10) 0.0683(5) Uani 1 1 d . . . . .
H5 H 0.335718 0.711423 0.580617 0.082 Uiso 1 1 calc R U . . .
C30 C 0.3192(2) 0.8094(2) 0.50998(11) 0.0754(6) Uani 1 1 d . . . . .
H30 H 0.235051 0.813361 0.508147 0.091 Uiso 1 1 calc R U . . .
C7 C 0.56778(16) 0.66598(18) 0.60401(8) 0.0600(5) Uani 1 1 d . . . . .
H7 H 0.526772 0.681436 0.639718 0.072 Uiso 1 1 calc R U . . .
C8 C 0.54643(17) 0.54186(19) 0.59052(9) 0.0632(5) Uani 1 1 d . . . . .
C9 C 0.61161(18) 0.4816(2) 0.55512(9) 0.0684(5) Uani 1 1 d . . . . .
H9 H 0.590744 0.406173 0.548910 0.082 Uiso 1 1 calc R U . . .
C10 C 0.71602(19) 0.5276(2) 0.52480(9) 0.0725(6) Uani 1 1 d . . . . .
H10A H 0.739767 0.473434 0.495976 0.087 Uiso 1 1 calc R U . . .
H10B H 0.691589 0.596765 0.504758 0.087 Uiso 1 1 calc R U . . .
C11 C 0.79961(16) 0.63771(18) 0.60117(8) 0.0599(5) Uani 1 1 d . . . . .
C12 C 0.70012(16) 0.69217(18) 0.61737(8) 0.0590(5) Uani 1 1 d . . . . .
C13 C 0.74233(17) 0.77735(18) 0.65731(8) 0.0611(5) Uani 1 1 d . . . . .
H13 H 0.692706 0.827837 0.675766 0.073 Uiso 1 1 calc R U . . .
C14 C 0.86378(17) 0.77464(18) 0.66464(8) 0.0602(5) Uani 1 1 d . . . . .
C15 C 0.94061(17) 0.83342(19) 0.70925(8) 0.0611(5) Uani 1 1 d . . . . .
C16 C 0.9109(2) 0.9432(2) 0.72412(11) 0.0797(6) Uani 1 1 d . . . . .
H16 H 0.848719 0.980767 0.703234 0.096 Uiso 1 1 calc R U . . .
C17 C 0.9731(3) 0.9971(3) 0.76980(13) 0.1047(9) Uani 1 1 d . . . . .
H17 H 0.951062 1.069899 0.780254 0.126 Uiso 1 1 calc R U . . .
C18 C 1.0664(3) 0.9439(3) 0.79956(13) 0.1074(10) Uani 1 1 d . . . . .
H18 H 1.108938 0.981315 0.829725 0.129 Uiso 1 1 calc R U . . .
C19 C 1.0981(2) 0.8358(3) 0.78540(11) 0.0952(9) Uani 1 1 d . . . . .
H19 H 1.162493 0.800277 0.805637 0.114 Uiso 1 1 calc R U . . .
C20 C 1.03397(19) 0.7793(2) 0.74087(10) 0.0773(6) Uani 1 1 d . . . . .
H20 H 1.053650 0.704949 0.732189 0.093 Uiso 1 1 calc R U . . .
C21 C 0.97984(18) 0.7450(2) 0.52431(10) 0.0699(6) Uani 1 1 d D U . . .
C22 C 0.932(3) 0.8535(12) 0.5265(7) 0.086(3) Uani 0.50(2) 1 d D U P B 1
H22 H 0.918174 0.889451 0.561425 0.103 Uiso 0.50(2) 1 calc R U P B 1
C23 C 0.9049(16) 0.9044(12) 0.4731(6) 0.098(3) Uani 0.50(2) 1 d D U P B 1
H23 H 0.872584 0.977045 0.471912 0.118 Uiso 0.50(2) 1 calc R U P B 1
C24 C 0.9251(11) 0.8502(12) 0.4223(5) 0.098(2) Uani 0.50(2) 1 d D U P B 1
C25 C 0.9728(10) 0.7451(13) 0.4228(5) 0.094(2) Uani 0.50(2) 1 d D U P B 1
H25 H 0.985579 0.710339 0.387540 0.113 Uiso 0.50(2) 1 calc R U P B 1
C26 C 1.004(2) 0.6855(13) 0.4743(5) 0.085(3) Uani 0.50(2) 1 d D U P B 1
H26 H 1.038004 0.613397 0.474888 0.102 Uiso 0.50(2) 1 calc R U P B 1
C27 C 0.4464(2) 0.4864(2) 0.61971(11) 0.0793(6) Uani 1 1 d D U . . .
O4 O 0.4265(10) 0.3810(10) 0.6095(5) 0.120(3) Uani 0.548(4) 1 d D U P A 1
C4 C 0.3256(5) 0.3358(5) 0.6279(3) 0.1072(18) Uani 0.548(4) 1 d D U P A 1
H4A H 0.286292 0.286484 0.599033 0.129 Uiso 0.548(4) 1 calc R U P A 1
H4B H 0.268990 0.393108 0.639435 0.129 Uiso 0.548(4) 1 calc R U P A 1
C29 C 0.3768(8) 0.2729(6) 0.6772(4) 0.157(3) Uani 0.548(4) 1 d D U P A 1
H29A H 0.441041 0.225381 0.665090 0.236 Uiso 0.548(4) 1 calc R U P A 1
H29B H 0.315070 0.226872 0.692983 0.236 Uiso 0.548(4) 1 calc R U P A 1
H29C H 0.408178 0.324736 0.706377 0.236 Uiso 0.548(4) 1 calc R U P A 1
C29A C 0.2558(14) 0.5349(11) 0.7261(6) 0.237(7) Uani 0.452(4) 1 d D U P A 2
H29D H 0.195307 0.494433 0.745915 0.355 Uiso 0.452(4) 1 calc R U P A 2
H29E H 0.322950 0.552082 0.752811 0.355 Uiso 0.452(4) 1 calc R U P A 2
H29F H 0.221861 0.603999 0.710500 0.355 Uiso 0.452(4) 1 calc R U P A 2
C4A C 0.2919(7) 0.4747(8) 0.6852(4) 0.140(3) Uani 0.452(4) 1 d D U P A 2
H4AA H 0.223980 0.456371 0.658484 0.167 Uiso 0.452(4) 1 calc R U P A 2
H4AB H 0.325247 0.404364 0.700869 0.167 Uiso 0.452(4) 1 calc R U P A 2
O4A O 0.3814(12) 0.5326(12) 0.6553(6) 0.0790(17) Uani 0.452(4) 1 d D U P A 2
O5A O 0.4104(11) 0.3933(11) 0.5978(6) 0.0885(17) Uani 0.452(4) 1 d D U P A 2
C6 C 0.8356(18) 0.8635(18) 0.3530(5) 0.150(5) Uani 0.50(2) 1 d . U P B 2
H6A H 0.853081 0.942644 0.349235 0.225 Uiso 0.50(2) 1 calc R U P B 2
H6B H 0.749586 0.852091 0.349897 0.225 Uiso 0.50(2) 1 calc R U P B 2
H6C H 0.872300 0.822311 0.322666 0.225 Uiso 0.50(2) 1 calc R U P B 2
C6A C 0.8948(17) 0.9050(11) 0.3643(6) 0.158(5) Uani 0.50(2) 1 d . U P B 1
H6AA H 0.808704 0.915054 0.359090 0.237 Uiso 0.50(2) 1 calc R U P B 1
H6AB H 0.922237 0.857570 0.333941 0.237 Uiso 0.50(2) 1 calc R U P B 1
H6AC H 0.934018 0.977368 0.362899 0.237 Uiso 0.50(2) 1 calc R U P B 1
C24A C 0.8870(14) 0.8207(12) 0.4125(5) 0.097(3) Uani 0.50(2) 1 d D U P B 2
C25A C 0.9384(14) 0.7160(11) 0.4208(4) 0.093(3) Uani 0.50(2) 1 d D U P B 2
H25A H 0.945046 0.668567 0.389026 0.111 Uiso 0.50(2) 1 calc R U P B 2
C23A C 0.8773(16) 0.8848(12) 0.4604(6) 0.099(3) Uani 0.50(2) 1 d D U P B 2
H23A H 0.837806 0.954206 0.457085 0.119 Uiso 0.50(2) 1 calc R U P B 2
C26A C 0.981(2) 0.6785(11) 0.4753(4) 0.072(3) Uani 0.50(2) 1 d D U P B 2
H26A H 1.011767 0.605359 0.478853 0.087 Uiso 0.50(2) 1 calc R U P B 2
C22A C 0.925(3) 0.8501(14) 0.5148(7) 0.091(3) Uani 0.50(2) 1 d D U P B 2
H22A H 0.919576 0.899136 0.546051 0.109 Uiso 0.50(2) 1 calc R U P B 2


_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
Cl1 C1 1.745(2) . ?
S1 O1 1.4189(17) . ?
S1 O2 1.4150(18) . ?
S1 N1 1.6902(16) . ?
S1 C21 1.750(2) . ?
O3 C10 1.445(2) . ?
O3 C11 1.351(2) . ?
O5 C27 1.250(11) . ?
N1 C11 1.412(2) . ?
N1 C14 1.430(2) . ?
C1 C2 1.371(3) . ?
C1 C30 1.363(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.387(3) . ?
C3 H3 0.9300 . ?
C3 C28 1.376(3) . ?
C28 C5 1.388(3) . ?
C28 C7 1.537(3) . ?
C5 H5 0.9300 . ?
C5 C30 1.374(3) . ?
C30 H30 0.9300 . ?
C7 H7 0.9800 . ?
C7 C8 1.515(3) . ?
C7 C12 1.511(2) . ?
C8 C9 1.327(3) . ?
C8 C27 1.480(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.487(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.346(3) . ?
C12 C13 1.426(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.345(3) . ?
C14 C15 1.472(3) . ?
C15 C16 1.386(3) . ?
C15 C20 1.387(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.382(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.361(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.369(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.386(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.390(11) . ?
C21 C26 1.390(11) . ?
C21 C26A 1.378(10) . ?
C21 C22A 1.394(10) . ?
C22 H22 0.9300 . ?
C22 C23 1.389(10) . ?
C23 H23 0.9300 . ?
C23 C24 1.365(11) . ?
C24 C25 1.350(11) . ?
C24 C6A 1.509(18) . ?
C25 H25 0.9300 . ?
C25 C26 1.408(11) . ?
C26 H26 0.9300 . ?
C27 O4 1.285(12) . ?
C27 O4A 1.247(12) . ?
C27 O5A 1.267(13) . ?
O4 C4 1.328(12) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C29 1.447(8) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29A H29D 0.9600 . ?
C29A H29D 0.95(3) 2_556 ?
C29A H29E 0.9600 . ?
C29A H29F 0.9600 . ?
C29A C4A 1.264(11) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4A O4A 1.415(13) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 C24A 1.542(14) . ?
C6A H6AA 0.9600 . ?
C6A H6AB 0.9600 . ?
C6A H6AC 0.9600 . ?
C24A C25A 1.370(10) . ?
C24A C23A 1.351(10) . ?
C25A H25A 0.9300 . ?
C25A C26A 1.391(9) . ?
C23A H23A 0.9300 . ?
C23A C22A 1.395(11) . ?
C26A H26A 0.9300 . ?
C22A H22A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 N1 106.35(9) . . ?
O1 S1 C21 108.79(12) . . ?
O2 S1 O1 119.56(11) . . ?
O2 S1 N1 107.95(10) . . ?
O2 S1 C21 109.39(11) . . ?
N1 S1 C21 103.60(9) . . ?
C11 O3 C10 113.54(15) . . ?
C11 N1 S1 118.03(13) . . ?
C11 N1 C14 105.98(14) . . ?
C14 N1 S1 123.46(13) . . ?
C2 C1 Cl1 119.6(2) . . ?
C30 C1 Cl1 119.57(19) . . ?
C30 C1 C2 120.8(2) . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.3(2) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 119.5 . . ?
C28 C3 C2 121.1(2) . . ?
C28 C3 H3 119.5 . . ?
C3 C28 C5 117.8(2) . . ?
C3 C28 C7 122.90(17) . . ?
C5 C28 C7 119.31(18) . . ?
C28 C5 H5 119.2 . . ?
C30 C5 C28 121.6(2) . . ?
C30 C5 H5 119.2 . . ?
C1 C30 C5 119.3(2) . . ?
C1 C30 H30 120.3 . . ?
C5 C30 H30 120.3 . . ?
C28 C7 H7 106.2 . . ?
C8 C7 C28 110.48(15) . . ?
C8 C7 H7 106.2 . . ?
C12 C7 C28 114.85(17) . . ?
C12 C7 H7 106.2 . . ?
C12 C7 C8 112.22(16) . . ?
C9 C8 C7 124.20(19) . . ?
C9 C8 C27 119.3(2) . . ?
C27 C8 C7 116.52(19) . . ?
C8 C9 H9 118.1 . . ?
C8 C9 C10 123.9(2) . . ?
C10 C9 H9 118.1 . . ?
O3 C10 C9 111.89(18) . . ?
O3 C10 H10A 109.2 . . ?
O3 C10 H10B 109.2 . . ?
C9 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
O3 C11 N1 115.62(15) . . ?
C12 C11 O3 133.91(17) . . ?
C12 C11 N1 110.47(16) . . ?
C11 C12 C7 130.04(18) . . ?
C11 C12 C13 105.91(16) . . ?
C13 C12 C7 123.70(17) . . ?
C12 C13 H13 124.7 . . ?
C14 C13 C12 110.66(17) . . ?
C14 C13 H13 124.7 . . ?
N1 C14 C15 124.16(16) . . ?
C13 C14 N1 106.96(16) . . ?
C13 C14 C15 127.59(18) . . ?
C16 C15 C14 118.63(19) . . ?
C16 C15 C20 118.8(2) . . ?
C20 C15 C14 122.3(2) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.3(3) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.5(3) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 119.9(3) . . ?
C20 C19 H19 120.0 . . ?
C15 C20 H20 119.9 . . ?
C19 C20 C15 120.2(3) . . ?
C19 C20 H20 119.9 . . ?
C22 C21 S1 114.0(7) . . ?
C22 C21 C26 126.2(9) . . ?
C26 C21 S1 119.3(6) . . ?
C26A C21 S1 120.6(5) . . ?
C26A C21 C22A 113.8(9) . . ?
C22A C21 S1 125.4(7) . . ?
C21 C22 H22 122.3 . . ?
C23 C22 C21 115.4(11) . . ?
C23 C22 H22 122.3 . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.5(11) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 C6A 121.5(12) . . ?
C25 C24 C23 120.5(9) . . ?
C25 C24 C6A 118.0(12) . . ?
C24 C25 H25 118.5 . . ?
C24 C25 C26 123.0(10) . . ?
C26 C25 H25 118.5 . . ?
C21 C26 C25 113.4(11) . . ?
C21 C26 H26 123.3 . . ?
C25 C26 H26 123.3 . . ?
O5 C27 C8 115.4(5) . . ?
O5 C27 O4 125.0(7) . . ?
O4 C27 C8 118.1(6) . . ?
O4A C27 C8 125.5(7) . . ?
O4A C27 O5A 117.6(9) . . ?
O5A C27 C8 115.4(7) . . ?
C27 O4 C4 118.1(11) . . ?
O4 C4 H4A 111.9 . . ?
O4 C4 H4B 111.9 . . ?
O4 C4 C29 99.2(7) . . ?
H4A C4 H4B 109.6 . . ?
C29 C4 H4A 111.9 . . ?
C29 C4 H4B 111.9 . . ?
C4 C29 H29A 109.5 . . ?
C4 C29 H29B 109.5 . . ?
C4 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H29D C29A H29D 79.0 . 2_556 ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29D 43.8 . 2_556 ?
H29E C29A H29F 109.5 . . ?
H29F C29A H29D 151.7 . 2_556 ?
C4A C29A H29D 109.5 . . ?
C4A C29A H29D 91.9(10) . 2_556 ?
C4A C29A H29E 109.5 . . ?
C4A C29A H29F 109.5 . . ?
C29A C4A H4AA 109.5 . . ?
C29A C4A H4AB 109.5 . . ?
C29A C4A O4A 110.6(10) . . ?
H4AA C4A H4AB 108.1 . . ?
O4A C4A H4AA 109.5 . . ?
O4A C4A H4AB 109.5 . . ?
C27 O4A C4A 123.8(12) . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C24A C6 H6A 109.5 . . ?
C24A C6 H6B 109.5 . . ?
C24A C6 H6C 109.5 . . ?
C24 C6A H6AA 109.5 . . ?
C24 C6A H6AB 109.5 . . ?
C24 C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C25A C24A C6 123.4(12) . . ?
C23A C24A C6 120.3(12) . . ?
C23A C24A C25A 116.2(9) . . ?
C24A C25A H25A 118.9 . . ?
C24A C25A C26A 122.2(9) . . ?
C26A C25A H25A 118.9 . . ?
C24A C23A H23A 119.0 . . ?
C24A C23A C22A 121.9(10) . . ?
C22A C23A H23A 119.0 . . ?
C21 C26A C25A 122.8(9) . . ?
C21 C26A H26A 118.6 . . ?
C25A C26A H26A 118.6 . . ?
C21 C22A C23A 122.9(11) . . ?
C21 C22A H22A 118.6 . . ?
C23A C22A H22A 118.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 C1 C2 C3 -179.90(19) . . . . ?
Cl1 C1 C30 C5 179.90(18) . . . . ?
S1 N1 C11 O3 35.8(2) . . . . ?
S1 N1 C11 C12 -143.95(16) . . . . ?
S1 N1 C14 C13 141.64(16) . . . . ?
S1 N1 C14 C15 -50.5(3) . . . . ?
S1 C21 C22 C23 171.6(15) . . . . ?
S1 C21 C26 C25 -171.6(10) . . . . ?
S1 C21 C26A C25A 178.4(12) . . . . ?
S1 C21 C22A C23A -175.1(17) . . . . ?
O1 S1 N1 C11 160.28(17) . . . . ?
O1 S1 N1 C14 23.75(19) . . . . ?
O1 S1 C21 C22 -49.6(13) . . . . ?
O1 S1 C21 C26 122.0(12) . . . . ?
O1 S1 C21 C26A 134.8(11) . . . . ?
O1 S1 C21 C22A -51.4(16) . . . . ?
O2 S1 N1 C11 -70.26(18) . . . . ?
O2 S1 N1 C14 153.21(16) . . . . ?
O2 S1 C21 C22 178.2(13) . . . . ?
O2 S1 C21 C26 -10.3(12) . . . . ?
O2 S1 C21 C26A 2.6(12) . . . . ?
O2 S1 C21 C22A 176.4(16) . . . . ?
O3 C11 C12 C7 7.2(4) . . . . ?
O3 C11 C12 C13 -179.5(2) . . . . ?
O5 C27 O4 C4 25.6(14) . . . . ?
N1 S1 C21 C22 63.3(13) . . . . ?
N1 S1 C21 C26 -125.2(12) . . . . ?
N1 S1 C21 C26A -112.3(11) . . . . ?
N1 S1 C21 C22A 61.5(16) . . . . ?
N1 C11 C12 C7 -173.1(2) . . . . ?
N1 C11 C12 C13 0.2(2) . . . . ?
N1 C14 C15 C16 154.7(2) . . . . ?
N1 C14 C15 C20 -31.9(3) . . . . ?
C1 C2 C3 C28 0.4(4) . . . . ?
C2 C1 C30 C5 -1.5(4) . . . . ?
C2 C3 C28 C5 -2.2(3) . . . . ?
C2 C3 C28 C7 176.8(2) . . . . ?
C3 C28 C5 C30 2.2(3) . . . . ?
C3 C28 C7 C8 -107.7(2) . . . . ?
C3 C28 C7 C12 20.5(3) . . . . ?
C28 C5 C30 C1 -0.4(4) . . . . ?
C28 C7 C8 C9 83.5(2) . . . . ?
C28 C7 C8 C27 -97.0(2) . . . . ?
C28 C7 C12 C11 -102.4(3) . . . . ?
C28 C7 C12 C13 85.4(2) . . . . ?
C5 C28 C7 C8 71.3(2) . . . . ?
C5 C28 C7 C12 -160.57(18) . . . . ?
C30 C1 C2 C3 1.5(4) . . . . ?
C7 C28 C5 C30 -176.8(2) . . . . ?
C7 C8 C9 C10 1.2(3) . . . . ?
C7 C8 C27 O5 -13.0(8) . . . . ?
C7 C8 C27 O4 -179.5(6) . . . . ?
C7 C8 C27 O4A -2.0(9) . . . . ?
C7 C8 C27 O5A 163.2(6) . . . . ?
C7 C12 C13 C14 174.2(2) . . . . ?
C8 C7 C12 C11 24.9(3) . . . . ?
C8 C7 C12 C13 -147.3(2) . . . . ?
C8 C9 C10 O3 69.6(3) . . . . ?
C8 C27 O4 C4 -169.3(6) . . . . ?
C8 C27 O4A C4A -175.5(9) . . . . ?
C9 C8 C27 O5 166.5(8) . . . . ?
C9 C8 C27 O4 0.0(6) . . . . ?
C9 C8 C27 O4A 177.5(9) . . . . ?
C9 C8 C27 O5A -17.2(6) . . . . ?
C10 O3 C11 N1 -163.08(18) . . . . ?
C10 O3 C11 C12 16.6(3) . . . . ?
C11 O3 C10 C9 -68.1(2) . . . . ?
C11 N1 C14 C13 0.8(2) . . . . ?
C11 N1 C14 C15 168.70(19) . . . . ?
C11 C12 C13 C14 0.4(3) . . . . ?
C12 C7 C8 C9 -46.1(3) . . . . ?
C12 C7 C8 C27 133.41(19) . . . . ?
C12 C13 C14 N1 -0.7(2) . . . . ?
C12 C13 C14 C15 -168.1(2) . . . . ?
C13 C14 C15 C16 -40.0(3) . . . . ?
C13 C14 C15 C20 133.4(3) . . . . ?
C14 N1 C11 O3 179.14(17) . . . . ?
C14 N1 C11 C12 -0.6(2) . . . . ?
C14 C15 C16 C17 173.4(2) . . . . ?
C14 C15 C20 C19 -175.2(2) . . . . ?
C15 C16 C17 C18 1.9(4) . . . . ?
C16 C15 C20 C19 -1.8(3) . . . . ?
C16 C17 C18 C19 -1.4(5) . . . . ?
C17 C18 C19 C20 -0.7(4) . . . . ?
C18 C19 C20 C15 2.3(4) . . . . ?
C20 C15 C16 C17 -0.3(3) . . . . ?
C21 S1 N1 C11 45.68(18) . . . . ?
C21 S1 N1 C14 -90.85(17) . . . . ?
C21 C22 C23 C24 0(3) . . . . ?
C22 C21 C26 C25 -1(3) . . . . ?
C22 C23 C24 C25 -1(2) . . . . ?
C22 C23 C24 C6A 179(2) . . . . ?
C23 C24 C25 C26 0.0(17) . . . . ?
C24 C25 C26 C21 1(2) . . . . ?
C26 C21 C22 C23 1(3) . . . . ?
C27 C8 C9 C10 -178.3(2) . . . . ?
C27 O4 C4 C29 -104.8(9) . . . . ?
C29A C4A O4A C27 167.6(14) . . . . ?
O5A C27 O4A C4A 19.5(18) . . . . ?
C6 C24A C25A C26A -178(2) . . . . ?
C6 C24A C23A C22A -179(3) . . . . ?
C6A C24 C25 C26 -179.8(18) . . . . ?
C24A C25A C26A C21 -3(2) . . . . ?
C24A C23A C22A C21 -3(3) . . . . ?
C25A C24A C23A C22A 4(2) . . . . ?
C23A C24A C25A C26A -1.5(17) . . . . ?
C26A C21 C22A C23A -1(3) . . . . ?
C22A C21 C26A C25A 4(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.250 0.366 0.750 218.9 46.7 '1 C5H10O'
2 0.250 0.634 0.250 218.9 46.8 '1 C5H10O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 2115221'
loop_
_audit_author_name
_audit_author_address
'Yu jinhang'
;ZheJiang Normal University
China
;
_audit_update_record             
;
2021-10-12 deposited with the CCDC.	2022-02-10 downloaded from the CCDC.
;
_audit_creation_date             2021-10-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H27 N O5 S'
_chemical_formula_sum            'C30 H27 N O5 S'
_chemical_formula_weight         513.58
_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                   9.9307(5)
_cell_length_b                   10.1799(5)
_cell_length_c                   14.9440(7)
_cell_angle_alpha                74.8085(17)
_cell_angle_beta                 82.4440(17)
_cell_angle_gamma                63.8588(15)
_cell_volume                     1308.59(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1059
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27629
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.523
_diffrn_reflns_theta_min         2.399
_diffrn_ambient_temperature      160.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  APEXII
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_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                5064
_reflns_number_total             5959
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (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         0.247
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5959
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0476
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0562P)²+0.3165P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1348
_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:
 C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C21(H21A,H21B)
2.c Me refined with riding coordinates:
 C1(H1A,H1B,H1C), C22(H22A,H22B,H22C)
2.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C23(H23), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29)
;
_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 0.77831(4) 0.66515(4) 0.30060(3) 0.04873(13) Uani 1 1 d . . . . .
N1 N 0.80039(14) 0.54009(13) 0.24025(9) 0.0446(3) Uani 1 1 d . . . . .
O1 O 0.68293(14) 0.80827(13) 0.24656(11) 0.0683(4) Uani 1 1 d . . . . .
O2 O 0.73406(15) 0.60939(14) 0.39177(9) 0.0625(3) Uani 1 1 d . . . . .
O3 O 1.26937(18) 0.52947(18) 0.04008(11) 0.0842(5) Uani 1 1 d . . . . .
O4 O 1.37991(13) 0.34108(14) 0.16020(9) 0.0568(3) Uani 1 1 d . . . . .
O5 O 0.78123(11) 0.33421(11) 0.34597(7) 0.0428(2) Uani 1 1 d . . . . .
C1 C 1.4020(3) 0.6240(3) 0.3071(2) 0.0914(7) Uani 1 1 d . . . . .
H1A H 1.412853 0.705448 0.259125 0.137 Uiso 1 1 calc R U . . .
H1B H 1.423475 0.629738 0.367823 0.137 Uiso 1 1 calc R U . . .
H1C H 1.472596 0.526939 0.294071 0.137 Uiso 1 1 calc R U . . .
C2 C 1.2441(2) 0.6391(2) 0.30779(14) 0.0603(4) Uani 1 1 d . . . . .
C3 C 1.1999(2) 0.5374(2) 0.36963(14) 0.0667(5) Uani 1 1 d . . . . .
H3 H 1.269524 0.458800 0.413359 0.080 Uiso 1 1 calc R U . . .
C4 C 1.0566(2) 0.5475(2) 0.36919(12) 0.0571(4) Uani 1 1 d . . . . .
H4 H 1.027827 0.476850 0.412238 0.069 Uiso 1 1 calc R U . . .
C5 C 0.95585(18) 0.66128(16) 0.30553(11) 0.0450(3) Uani 1 1 d . . . . .
C6 C 0.9957(2) 0.76626(18) 0.24428(12) 0.0544(4) Uani 1 1 d . . . . .
H6 H 0.925132 0.845743 0.201452 0.065 Uiso 1 1 calc R U . . .
C7 C 1.1393(2) 0.7547(2) 0.24582(14) 0.0613(4) Uani 1 1 d . . . . .
H7 H 1.166925 0.827029 0.203742 0.074 Uiso 1 1 calc R U . . .
C8 C 0.83432(19) 0.57559(19) 0.14008(11) 0.0527(4) Uani 1 1 d . . . . .
H8A H 0.770675 0.683151 0.114284 0.063 Uiso 1 1 calc R U . . .
H8B H 0.806119 0.516073 0.109624 0.063 Uiso 1 1 calc R U . . .
C9 C 0.99533(19) 0.54561(17) 0.11544(10) 0.0497(4) Uani 1 1 d . . . . .
H9 H 1.010044 0.624530 0.071279 0.060 Uiso 1 1 calc R U . . .
C10 C 1.12011(17) 0.42528(17) 0.14616(10) 0.0425(3) Uani 1 1 d . . . . .
C11 C 1.13737(15) 0.27551(15) 0.20986(9) 0.0389(3) Uani 1 1 d . . . . .
H11 H 1.220970 0.243606 0.252809 0.047 Uiso 1 1 calc R U . . .
C12 C 1.00273(15) 0.27423(15) 0.26924(9) 0.0378(3) Uani 1 1 d . . . . .
C13 C 0.86943(16) 0.38724(16) 0.28337(10) 0.0399(3) Uani 1 1 d . . . . .
C14 C 1.18825(17) 0.16022(16) 0.15022(10) 0.0434(3) Uani 1 1 d . . . . .
C15 C 1.0894(2) 0.16717(19) 0.09020(11) 0.0544(4) Uani 1 1 d . . . . .
H15 H 0.988061 0.239843 0.088943 0.065 Uiso 1 1 calc R U . . .
C16 C 1.1373(3) 0.0688(2) 0.03191(14) 0.0783(7) Uani 1 1 d . . . . .
H16 H 1.069431 0.075029 -0.009939 0.094 Uiso 1 1 calc R U . . .
C17 C 1.2844(4) -0.0386(3) 0.03473(18) 0.0961(9) Uani 1 1 d . . . . .
H17 H 1.317821 -0.105428 -0.005705 0.115 Uiso 1 1 calc R U . . .
C18 C 1.3816(3) -0.0485(3) 0.0957(2) 0.0891(8) Uani 1 1 d . . . . .
H18 H 1.481907 -0.123611 0.098280 0.107 Uiso 1 1 calc R U . . .
C19 C 1.3350(2) 0.0499(2) 0.15349(15) 0.0633(5) Uani 1 1 d . . . . .
H19 H 1.403257 0.042282 0.195617 0.076 Uiso 1 1 calc R U . . .
C20 C 1.26222(19) 0.43940(19) 0.10844(11) 0.0510(4) Uani 1 1 d . . . . .
C21 C 1.5235(2) 0.3454(3) 0.12974(17) 0.0731(6) Uani 1 1 d . . . . .
H21A H 1.521493 0.441759 0.133896 0.088 Uiso 1 1 calc R U . . .
H21B H 1.545539 0.335944 0.064583 0.088 Uiso 1 1 calc R U . . .
C22 C 1.6391(3) 0.2180(4) 0.19142(19) 0.0961(8) Uani 1 1 d . . . . .
H22A H 1.737730 0.217420 0.172857 0.144 Uiso 1 1 calc R U . . .
H22B H 1.616113 0.228781 0.255629 0.144 Uiso 1 1 calc R U . . .
H22C H 1.640056 0.123422 0.186616 0.144 Uiso 1 1 calc R U . . .
C23 C 0.99732(16) 0.14047(16) 0.32779(9) 0.0404(3) Uani 1 1 d . . . . .
H23 H 1.073946 0.041133 0.333616 0.049 Uiso 1 1 calc R U . . .
C24 C 0.86322(16) 0.18128(16) 0.37331(10) 0.0401(3) Uani 1 1 d . . . . .
C25 C 0.6737(2) 0.1707(2) 0.49765(13) 0.0565(4) Uani 1 1 d . . . . .
H25 H 0.639585 0.275128 0.493427 0.068 Uiso 1 1 calc R U . . .
C26 C 0.6058(2) 0.0904(2) 0.56028(13) 0.0638(5) Uani 1 1 d . . . . .
H26 H 0.526424 0.139810 0.599549 0.077 Uiso 1 1 calc R U . . .
C27 C 0.6524(2) -0.0601(2) 0.56602(12) 0.0584(4) Uani 1 1 d . . . . .
H27 H 0.604640 -0.114489 0.608497 0.070 Uiso 1 1 calc R U . . .
C28 C 0.7684(2) -0.1314(2) 0.50999(13) 0.0593(4) Uani 1 1 d . . . . .
H28 H 0.800566 -0.235414 0.513675 0.071 Uiso 1 1 calc R U . . .
C29 C 0.8388(2) -0.05352(18) 0.44842(11) 0.0511(4) Uani 1 1 d . . . . .
H29 H 0.920116 -0.104687 0.410844 0.061 Uiso 1 1 calc R U . . .
C30 C 0.79170(16) 0.09901(16) 0.44089(10) 0.0412(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 N1 1.6692(14) . ?
S1 O1 1.4285(12) . ?
S1 O2 1.4243(13) . ?
S1 C5 1.7570(16) . ?
N1 C8 1.475(2) . ?
N1 C13 1.3990(18) . ?
O3 C20 1.199(2) . ?
O4 C20 1.329(2) . ?
O4 C21 1.455(2) . ?
O5 C13 1.3675(16) . ?
O5 C24 1.3751(17) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.506(3) . ?
C2 C3 1.383(3) . ?
C2 C7 1.389(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(2) . ?
C5 C6 1.379(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.381(3) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.503(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.328(2) . ?
C10 C11 1.5206(19) . ?
C10 C20 1.502(2) . ?
C11 H11 1.0000 . ?
C11 C12 1.5076(18) . ?
C11 C14 1.528(2) . ?
C12 C13 1.3537(19) . ?
C12 C23 1.4318(19) . ?
C14 C15 1.382(2) . ?
C14 C19 1.391(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.367(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.379(3) . ?
C19 H19 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.480(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C24 1.353(2) . ?
C24 C30 1.4553(19) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(2) . ?
C25 C30 1.391(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.373(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.372(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.378(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(2) . ?

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
N1 S1 C5 106.74(7) . . ?
O1 S1 N1 105.77(8) . . ?
O1 S1 C5 108.56(8) . . ?
O2 S1 N1 105.61(7) . . ?
O2 S1 O1 120.71(8) . . ?
O2 S1 C5 108.62(8) . . ?
C8 N1 S1 117.60(11) . . ?
C13 N1 S1 118.24(10) . . ?
C13 N1 C8 114.41(12) . . ?
C20 O4 C21 116.65(14) . . ?
C13 O5 C24 106.38(10) . . ?
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 120.9(2) . . ?
C3 C2 C7 118.16(17) . . ?
C7 C2 C1 120.98(19) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.43(17) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.19(16) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 S1 118.63(12) . . ?
C4 C5 C6 120.71(16) . . ?
C6 C5 S1 120.61(13) . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.33(16) . . ?
C7 C6 H6 120.3 . . ?
C2 C7 H7 119.4 . . ?
C6 C7 C2 121.15(16) . . ?
C6 C7 H7 119.4 . . ?
N1 C8 H8A 108.5 . . ?
N1 C8 H8B 108.5 . . ?
N1 C8 C9 115.16(13) . . ?
H8A C8 H8B 107.5 . . ?
C9 C8 H8A 108.5 . . ?
C9 C8 H8B 108.5 . . ?
C8 C9 H9 115.2 . . ?
C10 C9 C8 129.67(14) . . ?
C10 C9 H9 115.2 . . ?
C9 C10 C11 128.91(14) . . ?
C9 C10 C20 114.34(13) . . ?
C20 C10 C11 116.68(13) . . ?
C10 C11 H11 107.1 . . ?
C10 C11 C14 107.70(11) . . ?
C12 C11 C10 116.63(12) . . ?
C12 C11 H11 107.1 . . ?
C12 C11 C14 110.77(11) . . ?
C14 C11 H11 107.1 . . ?
C13 C12 C11 131.32(13) . . ?
C13 C12 C23 105.23(12) . . ?
C23 C12 C11 123.42(12) . . ?
O5 C13 N1 115.29(12) . . ?
C12 C13 N1 133.00(13) . . ?
C12 C13 O5 111.28(12) . . ?
C15 C14 C11 120.09(14) . . ?
C15 C14 C19 119.13(16) . . ?
C19 C14 C11 120.76(15) . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.36(19) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.8(2) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(2) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.5(2) . . ?
C19 C18 H18 119.8 . . ?
C14 C19 H19 119.9 . . ?
C18 C19 C14 120.2(2) . . ?
C18 C19 H19 119.9 . . ?
O3 C20 O4 123.53(16) . . ?
O3 C20 C10 124.26(17) . . ?
O4 C20 C10 112.21(13) . . ?
O4 C21 H21A 110.3 . . ?
O4 C21 H21B 110.3 . . ?
O4 C21 C22 107.21(17) . . ?
H21A C21 H21B 108.5 . . ?
C22 C21 H21A 110.3 . . ?
C22 C21 H21B 110.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C12 C23 H23 126.2 . . ?
C24 C23 C12 107.56(12) . . ?
C24 C23 H23 126.2 . . ?
O5 C24 C30 116.51(12) . . ?
C23 C24 O5 109.54(12) . . ?
C23 C24 C30 133.94(14) . . ?
C26 C25 H25 119.9 . . ?
C26 C25 C30 120.28(16) . . ?
C30 C25 H25 119.9 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.46(17) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.55(16) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.63(17) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.52(16) . . ?
C30 C29 H29 119.7 . . ?
C25 C30 C24 121.38(14) . . ?
C29 C30 C24 120.06(13) . . ?
C29 C30 C25 118.54(14) . . ?

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 C8 C9 79.85(16) . . . . ?
S1 N1 C13 O5 76.51(15) . . . . ?
S1 N1 C13 C12 -111.85(17) . . . . ?
S1 C5 C6 C7 -175.83(14) . . . . ?
N1 S1 C5 C4 -79.69(15) . . . . ?
N1 S1 C5 C6 97.57(14) . . . . ?
N1 C8 C9 C10 47.1(3) . . . . ?
O1 S1 N1 C8 45.95(13) . . . . ?
O1 S1 N1 C13 -169.94(11) . . . . ?
O1 S1 C5 C4 166.71(14) . . . . ?
O1 S1 C5 C6 -16.03(16) . . . . ?
O2 S1 N1 C8 174.98(11) . . . . ?
O2 S1 N1 C13 -40.90(13) . . . . ?
O2 S1 C5 C4 33.75(16) . . . . ?
O2 S1 C5 C6 -148.98(14) . . . . ?
O5 C24 C30 C25 -21.2(2) . . . . ?
O5 C24 C30 C29 157.46(14) . . . . ?
C1 C2 C3 C4 -178.1(2) . . . . ?
C1 C2 C7 C6 178.0(2) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C3 C2 C7 C6 -1.4(3) . . . . ?
C3 C4 C5 S1 175.74(15) . . . . ?
C3 C4 C5 C6 -1.5(3) . . . . ?
C4 C5 C6 C7 1.4(3) . . . . ?
C5 S1 N1 C8 -69.54(12) . . . . ?
C5 S1 N1 C13 74.57(12) . . . . ?
C5 C6 C7 C2 0.1(3) . . . . ?
C7 C2 C3 C4 1.3(3) . . . . ?
C8 N1 C13 O5 -138.28(13) . . . . ?
C8 N1 C13 C12 33.4(2) . . . . ?
C8 C9 C10 C11 5.7(3) . . . . ?
C8 C9 C10 C20 -177.30(16) . . . . ?
C9 C10 C11 C12 -20.4(2) . . . . ?
C9 C10 C11 C14 104.78(18) . . . . ?
C9 C10 C20 O3 -18.8(2) . . . . ?
C9 C10 C20 O4 160.62(15) . . . . ?
C10 C11 C12 C13 -7.1(2) . . . . ?
C10 C11 C12 C23 175.41(13) . . . . ?
C10 C11 C14 C15 -71.40(16) . . . . ?
C10 C11 C14 C19 106.78(16) . . . . ?
C11 C10 C20 O3 158.60(17) . . . . ?
C11 C10 C20 O4 -22.01(19) . . . . ?
C11 C12 C13 N1 10.1(3) . . . . ?
C11 C12 C13 O5 -178.05(14) . . . . ?
C11 C12 C23 C24 177.65(13) . . . . ?
C11 C14 C15 C16 176.05(15) . . . . ?
C11 C14 C19 C18 -176.55(17) . . . . ?
C12 C11 C14 C15 57.23(17) . . . . ?
C12 C11 C14 C19 -124.59(15) . . . . ?
C12 C23 C24 O5 0.90(17) . . . . ?
C12 C23 C24 C30 179.81(15) . . . . ?
C13 N1 C8 C9 -65.60(18) . . . . ?
C13 O5 C24 C23 -1.00(16) . . . . ?
C13 O5 C24 C30 179.87(12) . . . . ?
C13 C12 C23 C24 -0.44(16) . . . . ?
C14 C11 C12 C13 -130.69(16) . . . . ?
C14 C11 C12 C23 51.77(18) . . . . ?
C14 C15 C16 C17 1.0(3) . . . . ?
C15 C14 C19 C18 1.7(3) . . . . ?
C15 C16 C17 C18 0.7(3) . . . . ?
C16 C17 C18 C19 -1.2(4) . . . . ?
C17 C18 C19 C14 0.0(3) . . . . ?
C19 C14 C15 C16 -2.2(2) . . . . ?
C20 O4 C21 C22 -174.42(19) . . . . ?
C20 C10 C11 C12 162.66(13) . . . . ?
C20 C10 C11 C14 -72.14(16) . . . . ?
C21 O4 C20 O3 -0.5(3) . . . . ?
C21 O4 C20 C10 -179.91(15) . . . . ?
C23 C12 C13 N1 -172.08(15) . . . . ?
C23 C12 C13 O5 -0.19(16) . . . . ?
C23 C24 C30 C25 159.97(18) . . . . ?
C23 C24 C30 C29 -21.4(3) . . . . ?
C24 O5 C13 N1 174.18(12) . . . . ?
C24 O5 C13 C12 0.73(16) . . . . ?
C25 C26 C27 C28 0.8(3) . . . . ?
C26 C25 C30 C24 178.86(16) . . . . ?
C26 C25 C30 C29 0.2(3) . . . . ?
C26 C27 C28 C29 0.3(3) . . . . ?
C27 C28 C29 C30 -1.1(3) . . . . ?
C28 C29 C30 C24 -177.79(15) . . . . ?
C28 C29 C30 C25 0.9(3) . . . . ?
C30 C25 C26 C27 -1.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
