# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_hxl02_0m
_database_code_depnum_ccdc_archive 'CCDC 2141473'
loop_
_audit_author_name
_audit_author_address
'Xinglei He'
;Fuzhou University
China
;
_audit_update_record             
;
2022-01-17 deposited with the CCDC.	2024-03-01 downloaded from the CCDC.
;
_audit_creation_date             2022-01-15
_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         'C27 H26 N2 O6 S3'
_chemical_formula_sum            'C27 H26 N2 O6 S3'
_chemical_formula_weight         570.68
_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                   10.094(4)
_cell_length_b                   10.648(6)
_cell_length_c                   13.883(9)
_cell_angle_alpha                73.30(3)
_cell_angle_beta                 70.165(18)
_cell_angle_gamma                72.632(17)
_cell_volume                     1310.5(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9366
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.201
_cell_measurement_theta_min      2.329
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.962
_exptl_absorpt_coefficient_mu    0.329
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             596
_exptl_crystal_preparation       ?
_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  0.0384
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30688
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.223
_diffrn_reflns_theta_max         25.223
_diffrn_reflns_theta_min         2.048
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_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                3951
_reflns_number_total             4557
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.285
_refine_diff_density_min         -1.308
_refine_diff_density_rms         0.233
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.415
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4557
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0936
_refine_ls_restrained_S_all      1.415
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2768
_refine_ls_wR_factor_ref         0.3043
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1A(0.063) H1B(0.063) H1C(0.063) H3(0.038) H4(0.034) H6(0.038)
 H7(0.038) H8A(0.032) H8B(0.032) H9(0.03) H11(0.044) H12(0.056) H13(0.055)
 H14(0.049) H15(0.037) H17(0.038) H18(0.051) H19(0.053) H20(0.045) H21(0.035)
 H23(0.049) H24(0.058) H25(0.053) H26(0.054) H27(0.04) H1(0.031)
 Fixed X: H1A(0.207618) H1B(0.288379) H1C(0.119668) H3(0.012517) H4(0.032992)
 H6(0.457221) H7(0.435608) H8A(0.143958) H8B(0.205347) H9(0.417564)
 H11(0.509142) H12(0.55834) H13(0.425962) H14(0.241387) H15(0.192816)
 H17(0.10296) H18(0.121114) H19(0.159314) H20(0.174157) H21(0.154894)
 H23(0.218987) H24(0.159366) H25(0.220694) H26(0.326809) H27(0.394673)
 H1(0.404486)
 Fixed Y: H1A(1.120801) H1B(1.157318) H1C(1.178874) H3(1.001111) H4(0.787441)
 H6(0.700534) H7(0.914874) H8A(0.60243) H8B(0.728738) H9(0.627085)
 H11(0.512108) H12(0.304746) H13(0.148566) H14(0.196287) H15(0.403238)
 H17(0.881166) H18(0.805747) H19(0.57926) H20(0.427132) H21(0.497407)
 H23(1.109837) H24(1.288814) H25(1.260037) H26(1.049415) H27(0.869338)
 H1(0.508439)
 Fixed Z: H1A(0.172814) H1B(0.236053) H1C(0.273682) H3(0.389984) H4(0.492592)
 H6(0.343758) H7(0.242681) H8A(0.719243) H8B(0.648977) H9(0.710651)
 H11(0.863467) H12(0.972987) H13(1.003375) H14(0.925561) H15(0.813853)
 H17(1.050536) H18(1.222488) H19(1.29459) H20(1.203434) H21(1.031824)
 H23(0.781052) H24(0.650891) H25(0.481149) H26(0.443747) H27(0.571265)
 H1(0.60426)
;
_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
C1 C 0.2081(5) 1.1225(5) 0.2415(3) 0.0418(11) Uani 1 1 d . . . . .
H1A H 0.207618 1.120801 0.172814 0.063 Uiso 1 1 calc R U . . .
H1B H 0.288379 1.157318 0.236053 0.063 Uiso 1 1 calc R U . . .
H1C H 0.119668 1.178874 0.273682 0.063 Uiso 1 1 calc R U . . .
C2 C 0.2217(4) 0.9838(4) 0.3061(3) 0.0288(9) Uani 1 1 d . . . . .
C3 C 0.1023(4) 0.9415(4) 0.3811(3) 0.0318(10) Uani 1 1 d . . . . .
H3 H 0.012517 1.001111 0.389984 0.038 Uiso 1 1 calc R U . . .
C4 C 0.1137(4) 0.8134(4) 0.4424(3) 0.0283(9) Uani 1 1 d . . . . .
H4 H 0.032992 0.787441 0.492592 0.034 Uiso 1 1 calc R U . . .
C5 C 0.2455(4) 0.7251(4) 0.4285(2) 0.0223(8) Uani 1 1 d . . . . .
C6 C 0.3684(4) 0.7616(4) 0.3531(3) 0.0320(10) Uani 1 1 d . . . . .
H6 H 0.457221 0.700534 0.343758 0.038 Uiso 1 1 calc R U . . .
C7 C 0.3547(4) 0.8897(4) 0.2932(3) 0.0318(10) Uani 1 1 d . . . . .
H7 H 0.435608 0.914874 0.242681 0.038 Uiso 1 1 calc R U . . .
C8 C 0.2318(4) 0.6345(4) 0.6812(3) 0.0269(9) Uani 1 1 d . . . . .
H8A H 0.143958 0.602430 0.719243 0.032 Uiso 1 1 calc R U . . .
H8B H 0.205347 0.728738 0.648977 0.032 Uiso 1 1 calc R U . . .
C9 C 0.3212(4) 0.6172(4) 0.7559(3) 0.0253(9) Uani 1 1 d . . . . .
H9 H 0.417564 0.627085 0.710651 0.030 Uiso 1 1 calc R U . . .
C10 C 0.3447(4) 0.4796(4) 0.8281(3) 0.0250(9) Uani 1 1 d . . . . .
C11 C 0.4552(4) 0.4491(5) 0.8757(3) 0.0365(10) Uani 1 1 d . . . . .
H11 H 0.509142 0.512108 0.863467 0.044 Uiso 1 1 calc R U . . .
C12 C 0.4847(5) 0.3249(5) 0.9412(3) 0.0465(13) Uani 1 1 d . . . . .
H12 H 0.558340 0.304746 0.972987 0.056 Uiso 1 1 calc R U . . .
C13 C 0.4055(5) 0.2316(5) 0.9593(3) 0.0456(13) Uani 1 1 d . . . . .
H13 H 0.425962 0.148566 1.003375 0.055 Uiso 1 1 calc R U . . .
C14 C 0.2950(5) 0.2598(5) 0.9126(3) 0.0410(11) Uani 1 1 d . . . . .
H14 H 0.241387 0.196287 0.925561 0.049 Uiso 1 1 calc R U . . .
C15 C 0.2656(4) 0.3840(4) 0.8462(3) 0.0305(9) Uani 1 1 d . . . . .
H15 H 0.192816 0.403238 0.813853 0.037 Uiso 1 1 calc R U . . .
C16 C 0.1262(4) 0.6974(4) 1.0269(3) 0.0254(9) Uani 1 1 d . . . . .
C17 C 0.1168(4) 0.7900(4) 1.0812(3) 0.0314(9) Uani 1 1 d . . . . .
H17 H 0.102960 0.881166 1.050536 0.038 Uiso 1 1 calc R U . . .
C18 C 0.1284(5) 0.7447(5) 1.1837(3) 0.0421(11) Uani 1 1 d . . . . .
H18 H 0.121114 0.805747 1.222488 0.051 Uiso 1 1 calc R U . . .
C19 C 0.1505(5) 0.6091(5) 1.2267(3) 0.0440(12) Uani 1 1 d . . . . .
H19 H 0.159314 0.579260 1.294590 0.053 Uiso 1 1 calc R U . . .
C20 C 0.1599(5) 0.5181(5) 1.1722(3) 0.0374(11) Uani 1 1 d . . . . .
H20 H 0.174157 0.427132 1.203434 0.045 Uiso 1 1 calc R U . . .
C21 C 0.1483(4) 0.5592(4) 1.0698(3) 0.0289(9) Uani 1 1 d . . . . .
H21 H 0.154894 0.497407 1.031824 0.035 Uiso 1 1 calc R U . . .
C22 C 0.3115(4) 0.9737(4) 0.6890(3) 0.0276(9) Uani 1 1 d . . . . .
C23 C 0.2420(5) 1.0980(5) 0.7130(3) 0.0407(11) Uani 1 1 d . . . . .
H23 H 0.218987 1.109837 0.781052 0.049 Uiso 1 1 calc R U . . .
C24 C 0.2068(5) 1.2047(5) 0.6352(4) 0.0481(13) Uani 1 1 d . . . . .
H24 H 0.159366 1.288814 0.650891 0.058 Uiso 1 1 calc R U . . .
C25 C 0.2418(5) 1.1872(5) 0.5339(4) 0.0444(12) Uani 1 1 d . . . . .
H25 H 0.220694 1.260037 0.481149 0.053 Uiso 1 1 calc R U . . .
C26 C 0.3080(5) 1.0615(6) 0.5113(3) 0.0453(13) Uani 1 1 d . . . . .
H26 H 0.326809 1.049415 0.443747 0.054 Uiso 1 1 calc R U . . .
C27 C 0.3467(4) 0.9533(5) 0.5872(3) 0.0334(10) Uani 1 1 d . . . . .
H27 H 0.394673 0.869338 0.571265 0.040 Uiso 1 1 calc R U . . .
N1 N 0.3203(3) 0.5565(3) 0.6009(2) 0.0262(8) Uani 1 1 d . . . . .
H1 H 0.404486 0.508439 0.604260 0.031 Uiso 1 1 calc R U . . .
N2 N 0.2681(3) 0.7286(3) 0.8153(2) 0.0227(7) Uani 1 1 d . . . . .
O1 O 0.3698(3) 0.4706(3) 0.4450(2) 0.0300(7) Uani 1 1 d . . . . .
O2 O 0.1172(3) 0.5374(3) 0.5517(2) 0.0321(7) Uani 1 1 d . . . . .
O3 O 0.0410(3) 0.8927(3) 0.8841(2) 0.0300(7) Uani 1 1 d . . . . .
O4 O 0.0347(2) 0.6618(3) 0.88582(18) 0.0254(6) Uani 1 1 d . . . . .
O5 O 0.3393(3) 0.8900(3) 0.8773(2) 0.0362(8) Uani 1 1 d . . . . .
O6 O 0.5139(3) 0.7736(3) 0.7383(2) 0.0371(8) Uani 1 1 d . . . . .
S1 S 0.25961(9) 0.56074(10) 0.50650(7) 0.0246(4) Uani 1 1 d . . . . .
S2 S 0.10221(9) 0.75162(9) 0.90065(6) 0.0223(4) Uani 1 1 d . . . . .
S3 S 0.36941(10) 0.84129(10) 0.78551(7) 0.0275(4) 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
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.485(6) . ?
C2 C3 1.394(5) . ?
C2 C7 1.406(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.379(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.369(5) . ?
C5 C6 1.399(5) . ?
C5 S1 1.767(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.373(6) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.533(5) . ?
C8 N1 1.464(5) . ?
C9 H9 0.9800 . ?
C9 C10 1.523(5) . ?
C9 N2 1.503(5) . ?
C10 C11 1.395(5) . ?
C10 C15 1.393(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.387(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.372(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.391(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.392(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.368(6) . ?
C16 C21 1.400(6) . ?
C16 S2 1.757(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.399(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.376(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.356(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.396(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.377(7) . ?
C22 C27 1.399(6) . ?
C22 S3 1.755(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.377(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.382(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.379(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.380(6) . ?
C27 H27 0.9300 . ?
N1 H1 0.8600 . ?
N1 S1 1.609(3) . ?
N2 S2 1.686(3) . ?
N2 S3 1.678(3) . ?
O1 S1 1.441(3) . ?
O2 S1 1.426(3) . ?
O3 S2 1.426(3) . ?
O4 S2 1.421(3) . ?
O5 S3 1.417(3) . ?
O6 S3 1.439(3) . ?

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
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 121.2(4) . . ?
C3 C2 C7 117.4(4) . . ?
C7 C2 C1 121.4(4) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.7(4) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 121.5(4) . . ?
C4 C5 S1 119.1(3) . . ?
C6 C5 S1 119.4(3) . . ?
C5 C6 H6 120.8 . . ?
C7 C6 C5 118.4(4) . . ?
C7 C6 H6 120.8 . . ?
C2 C7 H7 119.1 . . ?
C6 C7 C2 121.8(3) . . ?
C6 C7 H7 119.1 . . ?
H8A C8 H8B 108.5 . . ?
C9 C8 H8A 110.2 . . ?
C9 C8 H8B 110.2 . . ?
N1 C8 H8A 110.2 . . ?
N1 C8 H8B 110.2 . . ?
N1 C8 C9 107.8(3) . . ?
C8 C9 H9 105.3 . . ?
C10 C9 C8 115.8(3) . . ?
C10 C9 H9 105.3 . . ?
N2 C9 C8 112.4(3) . . ?
N2 C9 H9 105.3 . . ?
N2 C9 C10 111.6(3) . . ?
C11 C10 C9 116.7(4) . . ?
C15 C10 C9 123.8(3) . . ?
C15 C10 C11 119.5(4) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.1(4) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.1(4) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.8(4) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.3(4) . . ?
C15 C14 H14 120.4 . . ?
C10 C15 H15 119.9 . . ?
C14 C15 C10 120.3(4) . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C21 122.5(4) . . ?
C17 C16 S2 119.7(3) . . ?
C21 C16 S2 117.7(3) . . ?
C16 C17 H17 120.7 . . ?
C16 C17 C18 118.6(4) . . ?
C18 C17 H17 120.7 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.5(4) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.4(4) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.9(4) . . ?
C21 C20 H20 119.6 . . ?
C16 C21 H21 121.4 . . ?
C20 C21 C16 117.1(4) . . ?
C20 C21 H21 121.4 . . ?
C23 C22 C27 121.4(4) . . ?
C23 C22 S3 119.3(3) . . ?
C27 C22 S3 119.2(3) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.3(4) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.3(5) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 119.9(4) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 121.0(4) . . ?
C27 C26 H26 119.5 . . ?
C22 C27 H27 121.0 . . ?
C26 C27 C22 118.0(5) . . ?
C26 C27 H27 121.0 . . ?
C8 N1 H1 120.1 . . ?
C8 N1 S1 119.8(2) . . ?
S1 N1 H1 120.1 . . ?
C9 N2 S2 121.2(2) . . ?
C9 N2 S3 118.6(2) . . ?
S3 N2 S2 119.9(2) . . ?
N1 S1 C5 108.02(17) . . ?
O1 S1 C5 108.09(17) . . ?
O1 S1 N1 105.45(16) . . ?
O2 S1 C5 107.54(17) . . ?
O2 S1 N1 107.34(16) . . ?
O2 S1 O1 119.90(18) . . ?
N2 S2 C16 106.96(16) . . ?
O3 S2 C16 108.49(19) . . ?
O3 S2 N2 107.20(16) . . ?
O4 S2 C16 108.56(17) . . ?
O4 S2 N2 104.36(16) . . ?
O4 S2 O3 120.48(16) . . ?
N2 S3 C22 106.91(17) . . ?
O5 S3 C22 109.2(2) . . ?
O5 S3 N2 107.01(16) . . ?
O5 S3 O6 120.12(18) . . ?
O6 S3 C22 107.80(18) . . ?
O6 S3 N2 105.10(18) . . ?

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
C1 C2 C3 C4 -179.3(4) . . . . ?
C1 C2 C7 C6 179.6(4) . . . . ?
C2 C3 C4 C5 -0.8(6) . . . . ?
C3 C2 C7 C6 -1.3(6) . . . . ?
C3 C4 C5 C6 -0.4(6) . . . . ?
C3 C4 C5 S1 -179.5(3) . . . . ?
C4 C5 C6 C7 0.7(6) . . . . ?
C4 C5 S1 N1 -98.9(3) . . . . ?
C4 C5 S1 O1 147.5(3) . . . . ?
C4 C5 S1 O2 16.7(4) . . . . ?
C5 C6 C7 C2 0.2(6) . . . . ?
C6 C5 S1 N1 82.0(3) . . . . ?
C6 C5 S1 O1 -31.7(4) . . . . ?
C6 C5 S1 O2 -162.5(3) . . . . ?
C7 C2 C3 C4 1.6(6) . . . . ?
C8 C9 C10 C11 163.3(3) . . . . ?
C8 C9 C10 C15 -15.0(5) . . . . ?
C8 C9 N2 S2 64.1(4) . . . . ?
C8 C9 N2 S3 -109.1(3) . . . . ?
C8 N1 S1 C5 66.6(3) . . . . ?
C8 N1 S1 O1 -178.0(3) . . . . ?
C8 N1 S1 O2 -49.1(3) . . . . ?
C9 C8 N1 S1 -176.6(2) . . . . ?
C9 C10 C11 C12 -179.0(4) . . . . ?
C9 C10 C15 C14 179.3(4) . . . . ?
C9 N2 S2 C16 106.7(3) . . . . ?
C9 N2 S2 O3 -137.1(3) . . . . ?
C9 N2 S2 O4 -8.2(3) . . . . ?
C9 N2 S3 C22 90.9(3) . . . . ?
C9 N2 S3 O5 -152.2(3) . . . . ?
C9 N2 S3 O6 -23.4(3) . . . . ?
C10 C9 N2 S2 -68.0(3) . . . . ?
C10 C9 N2 S3 118.9(3) . . . . ?
C10 C11 C12 C13 0.1(7) . . . . ?
C11 C10 C15 C14 1.0(6) . . . . ?
C11 C12 C13 C14 0.0(7) . . . . ?
C12 C13 C14 C15 0.4(7) . . . . ?
C13 C14 C15 C10 -0.9(6) . . . . ?
C15 C10 C11 C12 -0.6(6) . . . . ?
C16 C17 C18 C19 0.8(6) . . . . ?
C17 C16 C21 C20 0.3(5) . . . . ?
C17 C16 S2 N2 101.5(3) . . . . ?
C17 C16 S2 O3 -13.8(4) . . . . ?
C17 C16 S2 O4 -146.4(3) . . . . ?
C17 C18 C19 C20 -0.8(7) . . . . ?
C18 C19 C20 C21 0.5(7) . . . . ?
C19 C20 C21 C16 -0.2(6) . . . . ?
C21 C16 C17 C18 -0.6(6) . . . . ?
C21 C16 S2 N2 -81.3(3) . . . . ?
C21 C16 S2 O3 163.4(3) . . . . ?
C21 C16 S2 O4 30.8(3) . . . . ?
C22 C23 C24 C25 -0.4(7) . . . . ?
C23 C22 C27 C26 -0.8(6) . . . . ?
C23 C22 S3 N2 112.2(4) . . . . ?
C23 C22 S3 O5 -3.3(4) . . . . ?
C23 C22 S3 O6 -135.3(3) . . . . ?
C23 C24 C25 C26 2.1(7) . . . . ?
C24 C25 C26 C27 -3.2(7) . . . . ?
C25 C26 C27 C22 2.5(6) . . . . ?
C27 C22 C23 C24 -0.3(7) . . . . ?
C27 C22 S3 N2 -72.6(3) . . . . ?
C27 C22 S3 O5 172.0(3) . . . . ?
C27 C22 S3 O6 39.9(4) . . . . ?
N1 C8 C9 C10 -71.6(4) . . . . ?
N1 C8 C9 N2 158.6(3) . . . . ?
N2 C9 C10 C11 -66.5(4) . . . . ?
N2 C9 C10 C15 115.2(4) . . . . ?
S1 C5 C6 C7 179.8(3) . . . . ?
S2 C16 C17 C18 176.5(3) . . . . ?
S2 C16 C21 C20 -176.8(3) . . . . ?
S2 N2 S3 C22 -82.3(2) . . . . ?
S2 N2 S3 O5 34.5(2) . . . . ?
S2 N2 S3 O6 163.30(19) . . . . ?
S3 C22 C23 C24 174.8(3) . . . . ?
S3 C22 C27 C26 -175.9(3) . . . . ?
S3 N2 S2 C16 -80.2(2) . . . . ?
S3 N2 S2 O3 36.0(2) . . . . ?
S3 N2 S2 O4 164.85(17) . . . . ?


_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_cjc
_database_code_depnum_ccdc_archive 'CCDC 2322479'
loop_
_audit_author_name
_audit_author_address
'Xinglei He'
;Fuzhou University
China
;
_audit_update_record             
;
2023-12-29 deposited with the CCDC.	2024-03-01 downloaded from the CCDC.
;
_audit_creation_date             2023-12-14
_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         'C28 H28 N2 O6 S3'
_chemical_formula_sum            'C28 H28 N2 O6 S3'
_chemical_formula_weight         584.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   9.9841(2)
_cell_length_b                   9.9889(2)
_cell_length_c                   15.0529(5)
_cell_angle_alpha                76.184(3)
_cell_angle_beta                 78.526(2)
_cell_angle_gamma                74.084(2)
_cell_volume                     1387.52(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9415
_cell_measurement_temperature    292.98(16)
_cell_measurement_theta_max      76.0590
_cell_measurement_theta_min      3.0470
_shelx_estimated_absorpt_T_max   0.872
_shelx_estimated_absorpt_T_min   0.765
_exptl_absorpt_coefficient_mu    2.827
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.98a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17490
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.237
_diffrn_reflns_theta_min         3.055
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.98(16)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     62.00  87.00   0.50    0.06    --   46.11 165.00  15.00   50
  2  ω     80.00 105.00   0.50    0.25    --  105.07 165.00  15.00   50
  3  ω    102.00 127.00   0.50    0.25    --  105.07 116.00-131.00   50
  4  ω     96.00 168.00   0.50    0.25    --  105.07 125.00-180.00  144
  5  ω     93.00 175.00   0.50    0.25    --  105.07  45.00 150.00  164
  6  ω     28.00 118.00   0.50    0.06    --   46.11  77.00 -60.00  180
  7  ω    -12.00  14.00   0.50    0.06    --  -46.11  19.00  60.00   52
  8  ω    -11.00  17.00   0.50    0.06    --  -46.11  19.00 150.00   56
  9  ω    -67.00 -31.00   0.50    0.25    -- -104.50  61.00  90.00   72
 10  ω    -62.00 -32.00   0.50    0.25    -- -104.50  61.00 -90.00   60
 11  ω    -62.00 -31.00   0.50    0.25    -- -104.50  61.00-120.00   62
 12  ω    -63.00 -31.00   0.50    0.25    -- -104.50  61.00-150.00   64
 13  ω    -19.00  24.00   0.50    0.06    --  -46.11  19.00-180.00   86
 14  ω    -85.00  -7.00   0.50    0.06    --  -46.11 116.00-131.00  156
 15  ω   -101.00 -76.00   0.50    0.06    --  -46.11 165.00  15.00   50
 16  ω   -122.00 -71.00   0.50    0.25    -- -104.50 165.00  15.00  102
 17  ω   -111.00 -47.00   0.50    0.25    -- -104.50 125.00   0.00  128
 18  ω   -111.00 -59.00   0.50    0.25    -- -104.50 125.00 -60.00  104
 19  ω   -109.00 -63.00   0.50    0.25    -- -104.50 116.00-131.00   92
 20  ω    -29.00  28.00   0.50    0.06    --   46.11 -19.00 150.00  114
 21  ω     41.00 107.00   0.50    0.25    --  105.07 -77.00 150.00  132
 22  ω    -15.00  30.00   0.50    0.06    --   46.11 -19.00   0.00   90
 23  ω     35.00 107.00   0.50    0.25    --  105.07 -77.00 -60.00  144
 24  ω     36.00 103.00   0.50    0.25    --  105.07 -95.00 -60.00  134
 25  ω     40.00 136.00   0.50    0.25    --  105.07-165.00  -6.00  192
 26  ω     63.00 103.00   0.50    0.25    --  105.07 -95.00  30.00   80
 27  ω     37.00  75.00   0.50    0.25    --  105.07-116.00 140.00   76
 28  ω     79.00 107.00   0.50    0.25    --  105.07-116.00 140.00   56
 29  ω     71.00  96.00   0.50    0.25    --  105.07 -95.00 150.00   50
 30  ω     32.00  66.00   0.50    0.25    --  105.07 -95.00 150.00   68
 31  ω     36.00  62.00   0.50    0.06    --   46.11-116.00 140.00   52
 32  ω     76.00 111.00   0.50    0.06    --   46.11-165.00  -6.00   70
 33  ω     43.00  73.00   0.50    0.06    --   46.11-165.00  -6.00   60
 34  ω   -125.00-100.00   0.50    0.25    -- -104.50-165.00  -6.00   50
 35  ω   -134.00 -80.00   0.50    0.25    -- -104.50-116.00 140.00  108
 36  ω   -115.00 -50.00   0.50    0.06    --  -46.11-165.00  -6.00  130
 37  ω   -171.00-127.00   0.50    0.25    -- -104.50 -45.00-120.00   88
 38  ω   -169.00-143.00   0.50    0.25    -- -104.50 -15.00-150.00   52
 39  ω   -127.00 -90.00   0.50    0.25    -- -104.50 -15.00-150.00   74
 40  ω   -119.00 -91.00   0.50    0.25    -- -104.50 -45.00   0.00   56
 41  ω   -174.00 -90.00   0.50    0.25    -- -104.50 -45.00 -30.00  168
 42  ω   -173.00-144.00   0.50    0.25    -- -104.50 -45.00   0.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0129608000
_diffrn_orient_matrix_UB_12      0.0587116000
_diffrn_orient_matrix_UB_13      -0.1049293000
_diffrn_orient_matrix_UB_21      0.1608420000
_diffrn_orient_matrix_UB_22      -0.0577051000
_diffrn_orient_matrix_UB_23      -0.0084390000
_diffrn_orient_matrix_UB_31      -0.0156020000
_diffrn_orient_matrix_UB_32      -0.1412998000
_diffrn_orient_matrix_UB_33      -0.0160576000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4746
_reflns_number_total             5497
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         5497
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0685
_refine_ls_restrained_S_all      1.088
_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)+(0.0726P)²+3.3505P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2097
_refine_ls_wR_factor_ref         0.2129
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00E(H00E)
2.b Secondary CH2 refined with riding coordinates:
 C00F(H00A,H00C), C00P(H00D,H00F)
2.c Aromatic/amide H refined with riding coordinates:
 N00B(H00B), C00I(H00I), C00J(H00J), C00K(H00K), C16(H16), C00N(H00N),
 C00O(H00O), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C011(H011), C012(H012)
2.d Idealised Me refined as rotating group:
 C013(H01A,H01B,H01C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S2 S 0.73998(11) 0.10677(11) 0.89026(7) 0.0471(3) Uani 1 1 d . . . . .
S3 S 0.52203(13) 0.23621(12) 0.45054(7) 0.0534(3) Uani 1 1 d . . . . .
S4 S 0.79722(13) 0.37924(13) 0.79516(9) 0.0579(3) Uani 1 1 d . . . . .
O004 O 0.6457(3) 0.0285(3) 0.8802(2) 0.0540(7) Uani 1 1 d . . . . .
O005 O 0.8877(3) 0.0531(4) 0.8692(2) 0.0627(9) Uani 1 1 d . . . . .
O006 O 0.4836(4) 0.1329(4) 0.4152(2) 0.0691(10) Uani 1 1 d . . . . .
O007 O 0.4423(4) 0.3808(4) 0.4343(3) 0.0704(9) Uani 1 1 d . . . . .
O008 O 0.8722(4) 0.3508(4) 0.8713(3) 0.0745(10) Uani 1 1 d . . . . .
O009 O 0.7082(4) 0.5176(4) 0.7675(3) 0.0744(10) Uani 1 1 d . . . . .
N00A N 0.6938(4) 0.2646(4) 0.8196(2) 0.0476(8) Uani 1 1 d . . . . .
N00B N 0.5177(5) 0.1777(4) 0.5593(2) 0.0608(10) Uani 1 1 d . . . . .
H00B H 0.521929 0.088981 0.580925 0.073 Uiso 1 1 calc R U . . .
C15 C 0.4334(5) 0.3212(5) 0.8351(3) 0.0484(9) Uani 1 1 d . . . . .
C14 C 0.7014(5) 0.1386(5) 1.0037(3) 0.0483(9) Uani 1 1 d . . . . .
C00E C 0.5698(5) 0.2999(4) 0.7684(3) 0.0463(9) Uani 1 1 d . . . . .
H00E H 0.570075 0.393630 0.729261 0.056 Uiso 1 1 calc R U . . .
C00F C 0.5903(5) 0.1993(5) 0.7003(3) 0.0506(10) Uani 1 1 d . . . . .
H00A H 0.689160 0.172162 0.675705 0.061 Uiso 1 1 calc R U . . .
H00C H 0.560066 0.113875 0.732674 0.061 Uiso 1 1 calc R U . . .
C00G C 0.9170(5) 0.3354(5) 0.6974(3) 0.0592(12) Uani 1 1 d . . . . .
C00H C 0.6990(5) 0.2367(5) 0.4046(3) 0.0531(10) Uani 1 1 d . . . . .
C00I C 0.5632(5) 0.1658(5) 1.0454(3) 0.0569(11) Uani 1 1 d . . . . .
H00I H 0.490693 0.172152 1.013099 0.068 Uiso 1 1 calc R U . . .
C00J C 0.3430(5) 0.2308(5) 0.8551(3) 0.0587(11) Uani 1 1 d . . . . .
H00J H 0.364847 0.153185 0.826386 0.070 Uiso 1 1 calc R U . . .
C00K C 0.8748(6) 0.3841(6) 0.6109(4) 0.0695(14) Uani 1 1 d . . . . .
H00K H 0.785263 0.441572 0.604566 0.083 Uiso 1 1 calc R U . . .
C00L C 0.9748(7) 0.2234(7) 0.3175(4) 0.0750(16) Uani 1 1 d . . . . .
C16 C 0.8123(6) 0.1259(6) 1.0510(4) 0.0641(13) Uani 1 1 d . . . . .
H16 H 0.904915 0.109227 1.021869 0.077 Uiso 1 1 calc R U . . .
C00N C 0.7323(6) 0.3525(5) 0.3407(4) 0.0671(13) Uani 1 1 d . . . . .
H00N H 0.662462 0.434324 0.326144 0.081 Uiso 1 1 calc R U . . .
C00O C 0.5348(6) 0.1833(6) 1.1361(4) 0.0674(13) Uani 1 1 d . . . . .
H00O H 0.442163 0.204541 1.164837 0.081 Uiso 1 1 calc R U . . .
C00P C 0.5065(6) 0.2721(5) 0.6230(3) 0.0588(12) Uani 1 1 d . . . . .
H00D H 0.408522 0.303640 0.648266 0.071 Uiso 1 1 calc R U . . .
H00F H 0.539893 0.355199 0.589316 0.071 Uiso 1 1 calc R U . . .
C00Q C 0.4001(6) 0.4365(5) 0.8786(4) 0.0682(14) Uani 1 1 d . . . . .
H00Q H 0.459472 0.498049 0.865801 0.082 Uiso 1 1 calc R U . . .
C00R C 0.6433(7) 0.1694(7) 1.1839(4) 0.0772(16) Uani 1 1 d . . . . .
H00R H 0.623390 0.180912 1.245022 0.093 Uiso 1 1 calc R U . . .
C00S C 0.7802(7) 0.1389(7) 1.1425(4) 0.0789(17) Uani 1 1 d . . . . .
H00S H 0.852422 0.126699 1.176436 0.095 Uiso 1 1 calc R U . . .
C00T C 0.8702(7) 0.3460(7) 0.2986(4) 0.0798(17) Uani 1 1 d . . . . .
H00T H 0.892794 0.424725 0.257245 0.096 Uiso 1 1 calc R U . . .
C00U C 0.9636(8) 0.3481(7) 0.5362(4) 0.0819(17) Uani 1 1 d . . . . .
H00U H 0.934722 0.378047 0.478076 0.098 Uiso 1 1 calc R U . . .
C00V C 1.1002(8) 0.2650(7) 0.5461(5) 0.089(2) Uani 1 1 d . . . . .
H00V H 1.162381 0.242244 0.494015 0.107 Uiso 1 1 calc R U . . .
C00W C 0.2218(6) 0.2548(7) 0.9167(4) 0.0778(16) Uani 1 1 d . . . . .
H00W H 0.161368 0.194415 0.928886 0.093 Uiso 1 1 calc R U . . .
C00X C 0.8026(6) 0.1171(6) 0.4246(4) 0.0753(15) Uani 1 1 d . . . . .
H00X H 0.781124 0.039250 0.467591 0.090 Uiso 1 1 calc R U . . .
C00Y C 1.0487(6) 0.2508(7) 0.7093(4) 0.0775(16) Uani 1 1 d . . . . .
H00Y H 1.075102 0.216419 0.767985 0.093 Uiso 1 1 calc R U . . .
C00Z C 1.1423(7) 0.2179(8) 0.6301(6) 0.095(2) Uani 1 1 d . . . . .
H00Z H 1.233296 0.163556 0.635768 0.114 Uiso 1 1 calc R U . . .
C010 C 0.9382(7) 0.1112(7) 0.3817(5) 0.0863(18) Uani 1 1 d . . . . .
H010 H 1.007413 0.028887 0.396450 0.104 Uiso 1 1 calc R U . . .
C011 C 0.2771(7) 0.4595(7) 0.9417(5) 0.089(2) Uani 1 1 d . . . . .
H011 H 0.254248 0.536481 0.971099 0.107 Uiso 1 1 calc R U . . .
C012 C 0.1898(7) 0.3678(8) 0.9602(5) 0.0877(19) Uani 1 1 d . . . . .
H012 H 0.108292 0.382732 1.002699 0.105 Uiso 1 1 calc R U . . .
C013 C 1.1252(8) 0.2145(9) 0.2701(6) 0.115(3) Uani 1 1 d . . . . .
H01A H 1.126196 0.285945 0.214676 0.173 Uiso 1 1 calc R U . . .
H01B H 1.164663 0.122416 0.254807 0.173 Uiso 1 1 calc R U . . .
H01C H 1.179932 0.229672 0.310921 0.173 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S2 O004 1.428(3) . ?
S2 O005 1.423(3) . ?
S2 N00A 1.681(4) . ?
S2 C14 1.760(4) . ?
S3 O006 1.434(3) . ?
S3 O007 1.435(4) . ?
S3 N00B 1.597(4) . ?
S3 C00H 1.765(5) . ?
S4 O008 1.423(4) . ?
S4 O009 1.439(4) . ?
S4 N00A 1.677(4) . ?
S4 C00G 1.764(5) . ?
N00A C00E 1.503(5) . ?
N00B H00B 0.8600 . ?
N00B C00P 1.468(5) . ?
C15 C00E 1.519(6) . ?
C15 C00J 1.389(7) . ?
C15 C00Q 1.389(7) . ?
C14 C00I 1.379(6) . ?
C14 C16 1.394(6) . ?
C00E H00E 0.9800 . ?
C00E C00F 1.548(5) . ?
C00F H00A 0.9700 . ?
C00F H00C 0.9700 . ?
C00F C00P 1.494(6) . ?
C00G C00K 1.382(7) . ?
C00G C00Y 1.373(8) . ?
C00H C00N 1.388(7) . ?
C00H C00X 1.365(7) . ?
C00I H00I 0.9300 . ?
C00I C00O 1.381(7) . ?
C00J H00J 0.9300 . ?
C00J C00W 1.372(7) . ?
C00K H00K 0.9300 . ?
C00K C00U 1.343(8) . ?
C00L C00T 1.385(9) . ?
C00L C010 1.375(9) . ?
C00L C013 1.518(9) . ?
C16 H16 0.9300 . ?
C16 C00S 1.379(7) . ?
C00N H00N 0.9300 . ?
C00N C00T 1.387(8) . ?
C00O H00O 0.9300 . ?
C00O C00R 1.375(8) . ?
C00P H00D 0.9700 . ?
C00P H00F 0.9700 . ?
C00Q H00Q 0.9300 . ?
C00Q C011 1.395(8) . ?
C00R H00R 0.9300 . ?
C00R C00S 1.369(9) . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00U C00V 1.404(10) . ?
C00V H00V 0.9300 . ?
C00V C00Z 1.349(10) . ?
C00W H00W 0.9300 . ?
C00W C012 1.370(9) . ?
C00X H00X 0.9300 . ?
C00X C010 1.371(8) . ?
C00Y H00Y 0.9300 . ?
C00Y C00Z 1.407(9) . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C011 C012 1.377(10) . ?
C012 H012 0.9300 . ?
C013 H01A 0.9600 . ?
C013 H01B 0.9600 . ?
C013 H01C 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
O004 S2 N00A 104.23(18) . . ?
O004 S2 C14 108.2(2) . . ?
O005 S2 O004 119.6(2) . . ?
O005 S2 N00A 108.3(2) . . ?
O005 S2 C14 109.0(2) . . ?
N00A S2 C14 106.86(19) . . ?
O006 S3 O007 119.2(2) . . ?
O006 S3 N00B 105.9(2) . . ?
O006 S3 C00H 107.9(2) . . ?
O007 S3 N00B 109.3(2) . . ?
O007 S3 C00H 107.1(2) . . ?
N00B S3 C00H 106.8(2) . . ?
O008 S4 O009 120.5(2) . . ?
O008 S4 N00A 107.1(2) . . ?
O008 S4 C00G 109.0(2) . . ?
O009 S4 N00A 106.2(2) . . ?
O009 S4 C00G 107.8(3) . . ?
N00A S4 C00G 105.1(2) . . ?
S4 N00A S2 120.0(2) . . ?
C00E N00A S2 121.5(3) . . ?
C00E N00A S4 118.1(3) . . ?
S3 N00B H00B 119.3 . . ?
C00P N00B S3 121.4(3) . . ?
C00P N00B H00B 119.3 . . ?
C00J C15 C00E 123.4(4) . . ?
C00J C15 C00Q 119.2(5) . . ?
C00Q C15 C00E 117.4(4) . . ?
C00I C14 S2 119.1(3) . . ?
C00I C14 C16 121.9(4) . . ?
C16 C14 S2 118.8(4) . . ?
N00A C00E C15 110.2(3) . . ?
N00A C00E H00E 105.2 . . ?
N00A C00E C00F 111.7(3) . . ?
C15 C00E H00E 105.2 . . ?
C15 C00E C00F 118.1(4) . . ?
C00F C00E H00E 105.2 . . ?
C00E C00F H00A 109.7 . . ?
C00E C00F H00C 109.7 . . ?
H00A C00F H00C 108.2 . . ?
C00P C00F C00E 109.9(4) . . ?
C00P C00F H00A 109.7 . . ?
C00P C00F H00C 109.7 . . ?
C00K C00G S4 119.1(4) . . ?
C00Y C00G S4 119.1(4) . . ?
C00Y C00G C00K 121.7(5) . . ?
C00N C00H S3 120.5(4) . . ?
C00X C00H S3 119.8(4) . . ?
C00X C00H C00N 119.4(5) . . ?
C14 C00I H00I 120.7 . . ?
C14 C00I C00O 118.6(5) . . ?
C00O C00I H00I 120.7 . . ?
C15 C00J H00J 119.6 . . ?
C00W C00J C15 120.7(5) . . ?
C00W C00J H00J 119.6 . . ?
C00G C00K H00K 120.1 . . ?
C00U C00K C00G 119.8(6) . . ?
C00U C00K H00K 120.1 . . ?
C00T C00L C013 121.0(6) . . ?
C010 C00L C00T 117.8(6) . . ?
C010 C00L C013 121.2(7) . . ?
C14 C16 H16 121.1 . . ?
C00S C16 C14 117.8(5) . . ?
C00S C16 H16 121.1 . . ?
C00H C00N H00N 120.1 . . ?
C00T C00N C00H 119.8(5) . . ?
C00T C00N H00N 120.1 . . ?
C00I C00O H00O 120.0 . . ?
C00R C00O C00I 120.1(5) . . ?
C00R C00O H00O 120.0 . . ?
N00B C00P C00F 111.6(4) . . ?
N00B C00P H00D 109.3 . . ?
N00B C00P H00F 109.3 . . ?
C00F C00P H00D 109.3 . . ?
C00F C00P H00F 109.3 . . ?
H00D C00P H00F 108.0 . . ?
C15 C00Q H00Q 120.1 . . ?
C15 C00Q C011 119.7(6) . . ?
C011 C00Q H00Q 120.1 . . ?
C00O C00R H00R 119.6 . . ?
C00S C00R C00O 120.7(5) . . ?
C00S C00R H00R 119.6 . . ?
C16 C00S H00S 119.6 . . ?
C00R C00S C16 120.8(5) . . ?
C00R C00S H00S 119.6 . . ?
C00L C00T C00N 120.8(5) . . ?
C00L C00T H00T 119.6 . . ?
C00N C00T H00T 119.6 . . ?
C00K C00U H00U 120.2 . . ?
C00K C00U C00V 119.7(6) . . ?
C00V C00U H00U 120.2 . . ?
C00U C00V H00V 119.6 . . ?
C00Z C00V C00U 120.8(6) . . ?
C00Z C00V H00V 119.6 . . ?
C00J C00W H00W 120.0 . . ?
C012 C00W C00J 120.0(6) . . ?
C012 C00W H00W 120.0 . . ?
C00H C00X H00X 119.9 . . ?
C00H C00X C010 120.3(5) . . ?
C010 C00X H00X 119.9 . . ?
C00G C00Y H00Y 121.0 . . ?
C00G C00Y C00Z 117.9(6) . . ?
C00Z C00Y H00Y 121.0 . . ?
C00V C00Z C00Y 120.0(7) . . ?
C00V C00Z H00Z 120.0 . . ?
C00Y C00Z H00Z 120.0 . . ?
C00L C010 H010 119.0 . . ?
C00X C010 C00L 121.9(6) . . ?
C00X C010 H010 119.0 . . ?
C00Q C011 H011 120.1 . . ?
C012 C011 C00Q 119.7(6) . . ?
C012 C011 H011 120.1 . . ?
C00W C012 C011 120.6(6) . . ?
C00W C012 H012 119.7 . . ?
C011 C012 H012 119.7 . . ?
C00L C013 H01A 109.5 . . ?
C00L C013 H01B 109.5 . . ?
C00L C013 H01C 109.5 . . ?
H01A C013 H01B 109.5 . . ?
H01A C013 H01C 109.5 . . ?
H01B C013 H01C 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
S2 N00A C00E C15 71.1(4) . . . . ?
S2 N00A C00E C00F -62.3(4) . . . . ?
S2 C14 C00I C00O 176.7(4) . . . . ?
S2 C14 C16 C00S -174.3(4) . . . . ?
S3 N00B C00P C00F -143.7(4) . . . . ?
S3 C00H C00N C00T -173.8(4) . . . . ?
S3 C00H C00X C010 173.0(5) . . . . ?
S4 N00A C00E C15 -116.0(3) . . . . ?
S4 N00A C00E C00F 110.6(4) . . . . ?
S4 C00G C00K C00U -178.1(4) . . . . ?
S4 C00G C00Y C00Z -179.8(5) . . . . ?
O004 S2 N00A S4 -168.7(2) . . . . ?
O004 S2 N00A C00E 4.1(4) . . . . ?
O004 S2 C14 C00I -36.5(4) . . . . ?
O004 S2 C14 C16 139.1(4) . . . . ?
O005 S2 N00A S4 -40.3(3) . . . . ?
O005 S2 N00A C00E 132.5(3) . . . . ?
O005 S2 C14 C00I -168.0(4) . . . . ?
O005 S2 C14 C16 7.6(5) . . . . ?
O006 S3 N00B C00P -160.3(4) . . . . ?
O006 S3 C00H C00N 111.1(4) . . . . ?
O006 S3 C00H C00X -62.2(5) . . . . ?
O007 S3 N00B C00P -30.7(5) . . . . ?
O007 S3 C00H C00N -18.4(5) . . . . ?
O007 S3 C00H C00X 168.3(4) . . . . ?
O008 S4 N00A S2 -27.0(3) . . . . ?
O008 S4 N00A C00E 159.9(3) . . . . ?
O008 S4 C00G C00K -165.0(4) . . . . ?
O008 S4 C00G C00Y 16.5(5) . . . . ?
O009 S4 N00A S2 -157.0(3) . . . . ?
O009 S4 N00A C00E 29.9(4) . . . . ?
O009 S4 C00G C00K -32.6(5) . . . . ?
O009 S4 C00G C00Y 149.0(4) . . . . ?
N00A S2 C14 C00I 75.2(4) . . . . ?
N00A S2 C14 C16 -109.2(4) . . . . ?
N00A S4 C00G C00K 80.5(4) . . . . ?
N00A S4 C00G C00Y -98.0(4) . . . . ?
N00A C00E C00F C00P -153.8(4) . . . . ?
N00B S3 C00H C00N -135.5(4) . . . . ?
N00B S3 C00H C00X 51.2(5) . . . . ?
C15 C00E C00F C00P 76.7(5) . . . . ?
C15 C00J C00W C012 -0.9(8) . . . . ?
C15 C00Q C011 C012 0.0(9) . . . . ?
C14 S2 N00A S4 76.9(3) . . . . ?
C14 S2 N00A C00E -110.2(3) . . . . ?
C14 C00I C00O C00R -1.9(8) . . . . ?
C14 C16 C00S C00R -2.8(9) . . . . ?
C00E C15 C00J C00W 179.4(4) . . . . ?
C00E C15 C00Q C011 -179.0(5) . . . . ?
C00E C00F C00P N00B -177.2(4) . . . . ?
C00G S4 N00A S2 88.8(3) . . . . ?
C00G S4 N00A C00E -84.3(3) . . . . ?
C00G C00K C00U C00V -2.1(8) . . . . ?
C00G C00Y C00Z C00V -2.2(10) . . . . ?
C00H S3 N00B C00P 84.9(4) . . . . ?
C00H C00N C00T C00L 1.9(9) . . . . ?
C00H C00X C010 C00L -0.3(10) . . . . ?
C00I C14 C16 C00S 1.1(8) . . . . ?
C00I C00O C00R C00S 0.3(9) . . . . ?
C00J C15 C00E N00A -113.2(4) . . . . ?
C00J C15 C00E C00F 16.9(6) . . . . ?
C00J C15 C00Q C011 0.2(8) . . . . ?
C00J C00W C012 C011 1.1(10) . . . . ?
C00K C00G C00Y C00Z 1.8(9) . . . . ?
C00K C00U C00V C00Z 1.7(10) . . . . ?
C16 C14 C00I C00O 1.2(7) . . . . ?
C00N C00H C00X C010 -0.3(9) . . . . ?
C00O C00R C00S C16 2.1(10) . . . . ?
C00Q C15 C00E N00A 65.9(5) . . . . ?
C00Q C15 C00E C00F -164.0(4) . . . . ?
C00Q C15 C00J C00W 0.3(7) . . . . ?
C00Q C011 C012 C00W -0.6(10) . . . . ?
C00T C00L C010 C00X 1.6(10) . . . . ?
C00U C00V C00Z C00Y 0.5(10) . . . . ?
C00X C00H C00N C00T -0.5(8) . . . . ?
C00Y C00G C00K C00U 0.3(8) . . . . ?
C010 C00L C00T C00N -2.5(9) . . . . ?
C013 C00L C00T C00N 178.7(6) . . . . ?
C013 C00L C010 C00X -179.5(6) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.192
_oxdiff_exptl_absorpt_empirical_full_min 0.868
