# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

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

data_r20210130f
_database_code_depnum_ccdc_archive 'CCDC 2067403'
loop_
_audit_author_name
_audit_author_address
'Zewei Chang'
;Tianjin University
China
;
_audit_update_record             
;
2021-03-02 deposited with the CCDC.	2021-09-24 downloaded from the CCDC.
;
_audit_creation_date             2021-02-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H32 O4 S, C7 H5 N O3 S, 0.5(H2 O)'
_chemical_formula_sum            'C31 H38 N O7.50 S2'
_chemical_formula_weight         608.74
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'I 1 2 1'
_space_group_name_Hall           'I 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   21.8237(9)
_cell_length_b                   6.3425(2)
_cell_length_c                   23.2717(9)
_cell_angle_alpha                90
_cell_angle_beta                 112.529(4)
_cell_angle_gamma                90
_cell_volume                     2975.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10462
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      33.5900
_cell_measurement_theta_min      1.8760
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.960
_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0721
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            18338
_diffrn_reflns_point_group_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.655
_diffrn_reflns_theta_min         1.628
_diffrn_ambient_temperature      113.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00  60.00   1.00    2.00    --  -30.00  45.00   0.00  180
  2  ω   -120.00  30.00   1.00    2.00    --  -30.00  45.00  90.00  150
  3  ω   -120.00   0.00   1.00    2.00    --  -30.00  45.00 180.00  120
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Rigaku Saturn 70 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0270073000
_diffrn_orient_matrix_UB_12      0.0075224000
_diffrn_orient_matrix_UB_13      -0.0097156000
_diffrn_orient_matrix_UB_21      -0.0225392000
_diffrn_orient_matrix_UB_22      0.0062949000
_diffrn_orient_matrix_UB_23      -0.0314215000
_diffrn_orient_matrix_UB_31      -0.0005247000
_diffrn_orient_matrix_UB_32      0.1114722000
_diffrn_orient_matrix_UB_33      0.0024579000
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.686
_reflns_Friedel_fraction_full    0.866
_reflns_Friedel_fraction_max     0.738
_reflns_number_gt                8240
_reflns_number_total             9920
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 
;
 Flack x determined using 2664 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(7)
_refine_ls_extinction_coef       0.0043(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         9920
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0565
_refine_ls_restrained_S_all      1.031
_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)+(0.0789P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1512
_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, All O(H,H) groups
2. Others
 Fixed Sof: H8A(0.5) H8B(0.5)
3.a Riding coordinates:
 O8(H8A,H8B)
3.b Ternary CH refined with riding coordinates:
 C5(H5), C12(H12), C13(H13), C14(H14)
3.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C6(H6A,H6B), C7(H7A,H7B), C10(H10A,H10B), C11(H11A,
 H11B), C15(H15A,H15B), C21(H21A,H21B), C22(H22A,H22B)
3.d Aromatic/amide H refined with riding coordinates:
 C17(H17), N1(H1), C28(H28), C29(H29), C30(H30), C31(H31)
3.e Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.49470(4) 0.70661(13) 0.79904(3) 0.02777(18) Uani 1 1 d . . . . .
O1 O 0.31307(11) 0.5802(4) 0.54201(11) 0.0340(5) Uani 1 1 d . . . . .
O2 O 0.4675(3) 0.8788(8) 0.88863(19) 0.0992(18) Uani 1 1 d . . . . .
O3 O 0.78195(9) 1.1572(4) 0.85199(9) 0.0240(4) Uani 1 1 d . . . . .
O4 O 0.89063(10) 1.0944(5) 0.89466(12) 0.0382(6) Uani 1 1 d . . . . .
C1 C 0.35305(13) 0.7200(6) 0.56837(13) 0.0261(6) Uani 1 1 d . . . . .
C2 C 0.39234(14) 0.8278(6) 0.53706(14) 0.0308(7) Uani 1 1 d . . . . .
H2A H 0.370175 0.961110 0.518075 0.037 Uiso 1 1 calc R . . . .
H2B H 0.394956 0.736826 0.503513 0.037 Uiso 1 1 calc R . . . .
C3 C 0.46221(14) 0.8748(6) 0.58419(13) 0.0272(6) Uani 1 1 d . . . . .
H3A H 0.486929 0.951985 0.562931 0.033 Uiso 1 1 calc R . . . .
H3B H 0.485500 0.739711 0.599443 0.033 Uiso 1 1 calc R . . . .
C4 C 0.46334(14) 1.0048(5) 0.63998(12) 0.0218(5) Uani 1 1 d . . . . .
C5 C 0.53234(12) 0.9705(5) 0.69408(11) 0.0180(5) Uani 1 1 d . . . . .
H5 H 0.537081 0.814892 0.701384 0.022 Uiso 1 1 calc R . . . .
C6 C 0.58983(13) 1.0376(5) 0.67584(12) 0.0222(5) Uani 1 1 d . . . . .
H6A H 0.587272 0.958803 0.638261 0.027 Uiso 1 1 calc R . . . .
H6B H 0.585673 1.189668 0.665490 0.027 Uiso 1 1 calc R . . . .
C7 C 0.65721(13) 0.9966(5) 0.72824(12) 0.0205(5) Uani 1 1 d . . . . .
H7A H 0.663066 0.843230 0.736435 0.025 Uiso 1 1 calc R . . . .
H7B H 0.693048 1.045930 0.715327 0.025 Uiso 1 1 calc R . . . .
C8 C 0.66210(12) 1.1107(4) 0.78734(11) 0.0186(5) Uani 1 1 d . . . . .
C9 C 0.72023(13) 1.0544(5) 0.84856(12) 0.0197(5) Uani 1 1 d . . . . .
C10 C 0.69797(13) 1.1413(6) 0.89910(12) 0.0258(6) Uani 1 1 d . . . . .
H10A H 0.713561 1.288109 0.909922 0.031 Uiso 1 1 calc R . . . .
H10B H 0.715638 1.053659 0.937137 0.031 Uiso 1 1 calc R . . . .
C11 C 0.62110(13) 1.1324(6) 0.87015(12) 0.0246(6) Uani 1 1 d . . . . .
H11A H 0.603785 1.043314 0.895464 0.030 Uiso 1 1 calc R . . . .
H11B H 0.601774 1.275403 0.866572 0.030 Uiso 1 1 calc R . . . .
C12 C 0.60538(12) 1.0348(5) 0.80556(11) 0.0184(5) Uani 1 1 d . . . . .
H12 H 0.610969 0.878899 0.811881 0.022 Uiso 1 1 calc R . . . .
C13 C 0.53661(12) 1.0698(5) 0.75597(12) 0.0197(5) Uani 1 1 d . . . . .
H13 H 0.529725 1.225163 0.749368 0.024 Uiso 1 1 calc R . . . .
C14 C 0.48185(13) 0.9838(5) 0.77571(13) 0.0225(5) Uani 1 1 d . . . . .
H14 H 0.482708 1.067484 0.812442 0.027 Uiso 1 1 calc R . . . .
C15 C 0.41372(13) 1.0136(6) 0.72369(14) 0.0282(6) Uani 1 1 d . . . . .
H15A H 0.379873 0.942284 0.735439 0.034 Uiso 1 1 calc R . . . .
H15B H 0.402931 1.165878 0.718901 0.034 Uiso 1 1 calc R . . . .
C16 C 0.41065(13) 0.9270(5) 0.66250(13) 0.0235(6) Uani 1 1 d . . . . .
C17 C 0.36301(14) 0.7906(5) 0.63048(13) 0.0258(6) Uani 1 1 d . . . . .
H17 H 0.334457 0.737821 0.649329 0.031 Uiso 1 1 calc R . . . .
C18 C 0.44987(16) 1.2373(6) 0.62154(16) 0.0333(7) Uani 1 1 d . . . . .
H18A H 0.482454 1.287853 0.605195 0.050 Uiso 1 1 calc GR . . . .
H18B H 0.453423 1.320735 0.658138 0.050 Uiso 1 1 calc GR . . . .
H18C H 0.405117 1.252138 0.589512 0.050 Uiso 1 1 calc GR . . . .
C19 C 0.66082(15) 1.3496(5) 0.77700(15) 0.0268(6) Uani 1 1 d . . . . .
H19A H 0.698085 1.390002 0.765689 0.040 Uiso 1 1 calc GR . . . .
H19B H 0.664538 1.422507 0.815328 0.040 Uiso 1 1 calc GR . . . .
H19C H 0.619010 1.389098 0.743375 0.040 Uiso 1 1 calc GR . . . .
C20 C 0.83491(14) 1.0361(6) 0.88402(13) 0.0255(6) Uani 1 1 d . . . . .
C21 C 0.81231(14) 0.8347(5) 0.90315(13) 0.0248(6) Uani 1 1 d . . . . .
H21A H 0.817030 0.840143 0.947167 0.030 Uiso 1 1 calc R . . . .
H21B H 0.837532 0.712536 0.897243 0.030 Uiso 1 1 calc R . . . .
C22 C 0.73995(13) 0.8235(5) 0.85958(12) 0.0217(5) Uani 1 1 d . . . . .
H22A H 0.713181 0.748488 0.879198 0.026 Uiso 1 1 calc R . . . .
H22B H 0.734734 0.751761 0.820190 0.026 Uiso 1 1 calc R . . . .
C23 C 0.48141(19) 0.7184(8) 0.86908(17) 0.0455(10) Uani 1 1 d . . . . .
C24 C 0.49089(19) 0.5125(8) 0.90238(19) 0.0433(9) Uani 1 1 d . . . . .
H24A H 0.483649 0.397035 0.872520 0.065 Uiso 1 1 calc GR . . . .
H24B H 0.459084 0.500869 0.922646 0.065 Uiso 1 1 calc GR . . . .
H24C H 0.536150 0.504478 0.933851 0.065 Uiso 1 1 calc GR . . . .
S2 S 0.70328(3) 1.64461(12) 1.01963(3) 0.02414(16) Uani 1 1 d . . . . .
O5 O 0.77713(14) 1.8150(6) 1.18477(11) 0.0514(8) Uani 1 1 d . . . . .
O6 O 0.74753(13) 1.5667(4) 0.99271(11) 0.0341(5) Uani 1 1 d . . . . .
O7 O 0.64406(12) 1.7450(5) 0.97911(11) 0.0400(6) Uani 1 1 d . . . . .
N1 N 0.74402(13) 1.7974(5) 1.07895(11) 0.0304(6) Uani 1 1 d . . . . .
H1 H 0.762494 1.916564 1.074660 0.037 Uiso 1 1 calc R . . . .
C25 C 0.74725(16) 1.7255(7) 1.13615(14) 0.0347(8) Uani 1 1 d . . . . .
C26 C 0.71077(16) 1.5259(6) 1.12747(14) 0.0317(7) Uani 1 1 d . . . . .
C27 C 0.68525(15) 1.4584(5) 1.06575(14) 0.0267(6) Uani 1 1 d . . . . .
C28 C 0.65105(17) 1.2724(6) 1.04724(18) 0.0354(8) Uani 1 1 d . . . . .
H28 H 0.634805 1.227839 1.005053 0.042 Uiso 1 1 calc R . . . .
C29 C 0.6413(2) 1.1526(7) 1.0928(2) 0.0502(11) Uani 1 1 d . . . . .
H29 H 0.617404 1.023807 1.081776 0.060 Uiso 1 1 calc R . . . .
C30 C 0.6659(2) 1.2179(9) 1.1541(2) 0.0547(12) Uani 1 1 d . . . . .
H30 H 0.658795 1.132482 1.184445 0.066 Uiso 1 1 calc R . . . .
C31 C 0.7007(2) 1.4046(9) 1.17234(18) 0.0510(12) Uani 1 1 d . . . . .
H31 H 0.717276 1.448156 1.214615 0.061 Uiso 1 1 calc R . . . .
O8 O 1.000000 0.8757(11) 1.000000 0.0765(16) Uani 1 2 d S T P . .
H8A H 1.030830 0.936541 1.029660 0.115 Uiso 0.5 1 d R . . . .
H8B H 0.977050 0.975971 0.977920 0.115 Uiso 0.5 1 d R . . . .


_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 C14 1.830(3) . ?
S1 C23 1.763(3) . ?
O1 C1 1.230(4) . ?
O2 C23 1.200(6) . ?
O3 C9 1.471(3) . ?
O3 C20 1.350(4) . ?
O4 C20 1.203(4) . ?
C1 C2 1.487(5) . ?
C1 C17 1.448(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.528(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.530(4) . ?
C4 C5 1.564(4) . ?
C4 C16 1.517(4) . ?
C4 C18 1.533(5) . ?
C5 H5 1.0000 . ?
C5 C6 1.531(4) . ?
C5 C13 1.542(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.531(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.521(4) . ?
C8 C9 1.543(4) . ?
C8 C12 1.532(4) . ?
C8 C19 1.533(4) . ?
C9 C10 1.537(4) . ?
C9 C22 1.520(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.551(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.538(4) . ?
C12 H12 1.0000 . ?
C12 C13 1.519(4) . ?
C13 H13 1.0000 . ?
C13 C14 1.535(4) . ?
C14 H14 1.0000 . ?
C14 C15 1.527(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.503(4) . ?
C16 C17 1.338(4) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.497(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.517(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.491(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
S2 O6 1.426(2) . ?
S2 O7 1.425(2) . ?
S2 N1 1.642(3) . ?
S2 C27 1.739(3) . ?
O5 C25 1.209(4) . ?
N1 H1 0.8800 . ?
N1 C25 1.383(4) . ?
C25 C26 1.467(6) . ?
C26 C27 1.394(5) . ?
C26 C31 1.381(5) . ?
C27 C28 1.375(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.386(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.380(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.382(8) . ?
C31 H31 0.9500 . ?
O8 H8A 0.8500 2_757 ?
O8 H8A 0.8499 . ?
O8 H8B 0.8500 2_757 ?
O8 H8B 0.8500 . ?

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
C23 S1 C14 99.95(18) . . ?
C20 O3 C9 110.5(2) . . ?
O1 C1 C2 121.3(3) . . ?
O1 C1 C17 121.8(3) . . ?
C17 C1 C2 116.9(3) . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
C1 C2 C3 110.0(2) . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
C2 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
C2 C3 C4 113.7(2) . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
C3 C4 C5 107.8(2) . . ?
C3 C4 C18 110.0(3) . . ?
C16 C4 C3 110.5(2) . . ?
C16 C4 C5 107.5(2) . . ?
C16 C4 C18 108.7(3) . . ?
C18 C4 C5 112.4(2) . . ?
C4 C5 H5 106.2 . . ?
C6 C5 C4 112.1(2) . . ?
C6 C5 H5 106.2 . . ?
C6 C5 C13 112.5(2) . . ?
C13 C5 C4 113.0(2) . . ?
C13 C5 H5 106.2 . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
C7 C6 C5 111.8(2) . . ?
C7 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 C6 110.7(2) . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C7 C8 C9 118.2(2) . . ?
C7 C8 C12 108.5(2) . . ?
C7 C8 C19 109.7(2) . . ?
C12 C8 C9 97.9(2) . . ?
C12 C8 C19 112.7(2) . . ?
C19 C8 C9 109.4(2) . . ?
O3 C9 C8 111.0(2) . . ?
O3 C9 C10 110.5(2) . . ?
O3 C9 C22 102.9(2) . . ?
C10 C9 C8 103.6(2) . . ?
C22 C9 C8 117.3(2) . . ?
C22 C9 C10 111.6(2) . . ?
C9 C10 H10A 110.7 . . ?
C9 C10 H10B 110.7 . . ?
C9 C10 C11 105.1(2) . . ?
H10A C10 H10B 108.8 . . ?
C11 C10 H10A 110.7 . . ?
C11 C10 H10B 110.7 . . ?
C10 C11 H11A 111.0 . . ?
C10 C11 H11B 111.0 . . ?
H11A C11 H11B 109.0 . . ?
C12 C11 C10 103.8(2) . . ?
C12 C11 H11A 111.0 . . ?
C12 C11 H11B 111.0 . . ?
C8 C12 C11 104.0(2) . . ?
C8 C12 H12 106.6 . . ?
C11 C12 H12 106.6 . . ?
C13 C12 C8 114.3(2) . . ?
C13 C12 C11 118.0(2) . . ?
C13 C12 H12 106.6 . . ?
C5 C13 H13 107.9 . . ?
C12 C13 C5 109.8(2) . . ?
C12 C13 H13 107.9 . . ?
C12 C13 C14 112.1(2) . . ?
C14 C13 C5 111.1(2) . . ?
C14 C13 H13 107.9 . . ?
S1 C14 H14 107.8 . . ?
C13 C14 S1 112.4(2) . . ?
C13 C14 H14 107.8 . . ?
C15 C14 S1 110.2(2) . . ?
C15 C14 C13 110.6(2) . . ?
C15 C14 H14 107.8 . . ?
C14 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 C14 112.5(2) . . ?
C16 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
C15 C16 C4 116.4(3) . . ?
C17 C16 C4 123.2(3) . . ?
C17 C16 C15 120.5(3) . . ?
C1 C17 H17 118.5 . . ?
C16 C17 C1 122.9(3) . . ?
C16 C17 H17 118.5 . . ?
C4 C18 H18A 109.5 . . ?
C4 C18 H18B 109.5 . . ?
C4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C8 C19 H19A 109.5 . . ?
C8 C19 H19B 109.5 . . ?
C8 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O3 C20 C21 109.9(2) . . ?
O4 C20 O3 121.5(3) . . ?
O4 C20 C21 128.6(3) . . ?
C20 C21 H21A 111.2 . . ?
C20 C21 H21B 111.2 . . ?
C20 C21 C22 102.6(2) . . ?
H21A C21 H21B 109.2 . . ?
C22 C21 H21A 111.2 . . ?
C22 C21 H21B 111.2 . . ?
C9 C22 H22A 111.2 . . ?
C9 C22 H22B 111.2 . . ?
C21 C22 C9 102.9(2) . . ?
C21 C22 H22A 111.2 . . ?
C21 C22 H22B 111.2 . . ?
H22A C22 H22B 109.1 . . ?
O2 C23 S1 122.8(3) . . ?
O2 C23 C24 123.4(3) . . ?
C24 C23 S1 113.8(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O6 S2 N1 109.53(15) . . ?
O6 S2 C27 112.79(16) . . ?
O7 S2 O6 117.34(16) . . ?
O7 S2 N1 110.76(16) . . ?
O7 S2 C27 110.45(15) . . ?
N1 S2 C27 93.42(16) . . ?
S2 N1 H1 122.4 . . ?
C25 N1 S2 115.2(3) . . ?
C25 N1 H1 122.4 . . ?
O5 C25 N1 123.8(4) . . ?
O5 C25 C26 127.1(3) . . ?
N1 C25 C26 109.1(3) . . ?
C27 C26 C25 112.8(3) . . ?
C31 C26 C25 127.7(4) . . ?
C31 C26 C27 119.4(4) . . ?
C26 C27 S2 109.4(3) . . ?
C28 C27 S2 127.8(3) . . ?
C28 C27 C26 122.8(3) . . ?
C27 C28 H28 121.5 . . ?
C27 C28 C29 117.1(4) . . ?
C29 C28 H28 121.5 . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.8(4) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 119.1 . . ?
C29 C30 C31 121.7(4) . . ?
C31 C30 H30 119.1 . . ?
C26 C31 C30 118.2(4) . . ?
C26 C31 H31 120.9 . . ?
C30 C31 H31 120.9 . . ?
H8A O8 H8A 126.0 . 2_757 ?
H8A O8 H8B 104.5 2_757 2_757 ?
H8A O8 H8B 104.5 . . ?
H8A O8 H8B 21.4 . 2_757 ?
H8B O8 H8A 21.4 . 2_757 ?
H8B O8 H8B 83.1 . 2_757 ?

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 C14 C15 C16 -72.8(3) . . . . ?
O1 C1 C2 C3 -143.2(3) . . . . ?
O1 C1 C17 C16 173.2(3) . . . . ?
O3 C9 C10 C11 147.7(3) . . . . ?
O3 C9 C22 C21 32.2(3) . . . . ?
O3 C20 C21 C22 18.8(3) . . . . ?
O4 C20 C21 C22 -162.5(3) . . . . ?
C1 C2 C3 C4 -56.1(4) . . . . ?
C2 C1 C17 C16 -8.2(5) . . . . ?
C2 C3 C4 C5 159.3(3) . . . . ?
C2 C3 C4 C16 42.2(4) . . . . ?
C2 C3 C4 C18 -77.8(3) . . . . ?
C3 C4 C5 C6 59.2(3) . . . . ?
C3 C4 C5 C13 -172.4(2) . . . . ?
C3 C4 C16 C15 169.5(3) . . . . ?
C3 C4 C16 C17 -11.1(4) . . . . ?
C4 C5 C6 C7 -178.1(2) . . . . ?
C4 C5 C13 C12 -178.6(2) . . . . ?
C4 C5 C13 C14 56.9(3) . . . . ?
C4 C16 C17 C1 -6.4(5) . . . . ?
C5 C4 C16 C15 52.1(3) . . . . ?
C5 C4 C16 C17 -128.5(3) . . . . ?
C5 C6 C7 C8 -57.4(3) . . . . ?
C5 C13 C14 S1 69.3(3) . . . . ?
C5 C13 C14 C15 -54.4(3) . . . . ?
C6 C5 C13 C12 -50.3(3) . . . . ?
C6 C5 C13 C14 -174.9(2) . . . . ?
C6 C7 C8 C9 168.2(2) . . . . ?
C6 C7 C8 C12 58.1(3) . . . . ?
C6 C7 C8 C19 -65.4(3) . . . . ?
C7 C8 C9 O3 78.5(3) . . . . ?
C7 C8 C9 C10 -162.9(2) . . . . ?
C7 C8 C9 C22 -39.4(3) . . . . ?
C7 C8 C12 C11 171.6(2) . . . . ?
C7 C8 C12 C13 -58.3(3) . . . . ?
C8 C9 C10 C11 28.7(3) . . . . ?
C8 C9 C22 C21 154.4(2) . . . . ?
C8 C12 C13 C5 54.0(3) . . . . ?
C8 C12 C13 C14 178.0(2) . . . . ?
C9 O3 C20 O4 -176.8(3) . . . . ?
C9 O3 C20 C21 2.0(3) . . . . ?
C9 C8 C12 C11 48.3(3) . . . . ?
C9 C8 C12 C13 178.4(2) . . . . ?
C9 C10 C11 C12 1.5(3) . . . . ?
C10 C9 C22 C21 -86.4(3) . . . . ?
C10 C11 C12 C8 -31.5(3) . . . . ?
C10 C11 C12 C13 -159.3(3) . . . . ?
C11 C12 C13 C5 176.8(2) . . . . ?
C11 C12 C13 C14 -59.2(3) . . . . ?
C12 C8 C9 O3 -165.6(2) . . . . ?
C12 C8 C9 C10 -47.0(3) . . . . ?
C12 C8 C9 C22 76.5(3) . . . . ?
C12 C13 C14 S1 -53.9(3) . . . . ?
C12 C13 C14 C15 -177.7(2) . . . . ?
C13 C5 C6 C7 53.3(3) . . . . ?
C13 C14 C15 C16 52.1(4) . . . . ?
C14 S1 C23 O2 0.6(5) . . . . ?
C14 S1 C23 C24 -177.8(3) . . . . ?
C14 C15 C16 C4 -53.5(4) . . . . ?
C14 C15 C16 C17 127.1(3) . . . . ?
C15 C16 C17 C1 173.0(3) . . . . ?
C16 C4 C5 C6 178.3(2) . . . . ?
C16 C4 C5 C13 -53.3(3) . . . . ?
C17 C1 C2 C3 38.2(4) . . . . ?
C18 C4 C5 C6 -62.2(3) . . . . ?
C18 C4 C5 C13 66.2(3) . . . . ?
C18 C4 C16 C15 -69.7(3) . . . . ?
C18 C4 C16 C17 109.6(3) . . . . ?
C19 C8 C9 O3 -48.1(3) . . . . ?
C19 C8 C9 C10 70.6(3) . . . . ?
C19 C8 C9 C22 -166.0(2) . . . . ?
C19 C8 C12 C11 -66.6(3) . . . . ?
C19 C8 C12 C13 63.4(3) . . . . ?
C20 O3 C9 C8 -148.2(2) . . . . ?
C20 O3 C9 C10 97.5(3) . . . . ?
C20 O3 C9 C22 -21.9(3) . . . . ?
C20 C21 C22 C9 -30.9(3) . . . . ?
C22 C9 C10 C11 -98.4(3) . . . . ?
C23 S1 C14 C13 132.8(2) . . . . ?
C23 S1 C14 C15 -103.3(2) . . . . ?
S2 N1 C25 O5 177.4(3) . . . . ?
S2 N1 C25 C26 -1.1(3) . . . . ?
S2 C27 C28 C29 -178.1(3) . . . . ?
O5 C25 C26 C27 -176.1(3) . . . . ?
O5 C25 C26 C31 3.0(6) . . . . ?
O6 S2 N1 C25 -115.9(2) . . . . ?
O6 S2 C27 C26 114.5(2) . . . . ?
O6 S2 C27 C28 -66.1(3) . . . . ?
O7 S2 N1 C25 113.1(2) . . . . ?
O7 S2 C27 C26 -112.0(2) . . . . ?
O7 S2 C27 C28 67.4(3) . . . . ?
N1 S2 C27 C26 1.6(2) . . . . ?
N1 S2 C27 C28 -178.9(3) . . . . ?
N1 C25 C26 C27 2.3(4) . . . . ?
N1 C25 C26 C31 -178.6(3) . . . . ?
C25 C26 C27 S2 -2.5(3) . . . . ?
C25 C26 C27 C28 178.0(3) . . . . ?
C25 C26 C31 C30 -178.4(3) . . . . ?
C26 C27 C28 C29 1.2(5) . . . . ?
C27 S2 N1 C25 -0.3(3) . . . . ?
C27 C26 C31 C30 0.6(5) . . . . ?
C27 C28 C29 C30 -0.8(5) . . . . ?
C28 C29 C30 C31 0.4(6) . . . . ?
C29 C30 C31 C26 -0.3(6) . . . . ?
C31 C26 C27 S2 178.3(3) . . . . ?
C31 C26 C27 C28 -1.2(5) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.232
_oxdiff_exptl_absorpt_empirical_full_min 0.722
####################################################################### 
# 
# 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_210303c_0m
_database_code_depnum_ccdc_archive 'CCDC 2070184'
loop_
_audit_author_name
_audit_author_address
'Zewei Chang'
;Tianjin University
China
;
_audit_update_record             
;
2021-03-27 deposited with the CCDC.	2021-09-24 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_210303c_0m          
;
PROBLEM: D-H Bond Without Acceptor  O8       --H8B      .     Please Check
RESPONSE: Through structural analysis, the interaction between O8-H8B and carbonyl oxygen are relative weak.
;
# Added during the CSD deposition process: ??? 27 ?? 2021 07:12 ??
# end Validation Reply Form

_audit_creation_date             2021-03-08
_audit_creation_method           
; 
Olex2 1.3 
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272) 
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H32 O4 S, C7 H5 N O3 S, 0.5(H2 O)'
_chemical_formula_sum            'C31 H38 N O7.50 S2'
_chemical_formula_weight         608.74
_chemical_absolute_configuration ad
_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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   25.2663(9)
_cell_length_b                   6.3994(2)
_cell_length_c                   22.1324(8)
_cell_angle_alpha                90
_cell_angle_beta                 120.7850(10)
_cell_angle_gamma                90
_cell_volume                     3074.33(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9623
_cell_measurement_temperature    298(1)
_cell_measurement_theta_max      72.38
_cell_measurement_theta_min      6.07
_shelx_estimated_absorpt_T_max   0.882
_shelx_estimated_absorpt_T_min   0.424
_exptl_absorpt_coefficient_mu    1.294
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            51668
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         72.379
_diffrn_reflns_theta_min         3.050
_diffrn_ambient_temperature      298(1)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.2497215
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.824
_reflns_Friedel_fraction_full    0.944
_reflns_Friedel_fraction_max     0.950
_reflns_number_gt                8837
_reflns_number_total             8925
_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 V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 
; 
 Flack x determined using 3931 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.079(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         8925
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.066
_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)+(0.0776P)²+0.2534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1140
_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, All O(H,H) groups 
2. Others 
 Fixed Sof: H8A(0.5) H8B(0.5) 
3.a Riding coordinates: 
 O8(H8A,H8B) 
3.b Ternary CH refined with riding coordinates: 
 C8(H8), C9(H9), C10(H10), C14(H14) 
3.c Secondary CH2 refined with riding coordinates: 
 C2(H2A,H2B), C3(H3A,H3B), C7(H7A,H7B), C11(H11A,H11B), C12(H12A,H12B), 
 C15(H15A,H15B), C16(H16A,H16B), C18(H18A,H18B), C19(H19A,H19B) 
3.d Aromatic/amide H refined with riding coordinates: 
 C5(H5), N1(H1), C28(H28), C29(H29), C30(H30), C31(H31) 
3.e Idealised Me refined as rotating group: 
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C) 
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.80184(2) 0.70616(8) 0.80349(2) 0.05903(13) Uani 1 1 d . . . . .
O1 O 0.54624(8) 0.5774(3) 0.73153(12) 0.0740(5) Uani 1 1 d . . . . .
O2 O 0.85309(6) 1.1554(2) 0.57093(8) 0.0552(3) Uani 1 1 d . . . . .
O3 O 0.89529(11) 1.0948(4) 0.50566(12) 0.0876(6) Uani 1 1 d . . . . .
O4 O 0.8864(2) 0.8720(8) 0.92106(17) 0.190(3) Uani 1 1 d . . . . .
C1 C 0.64299(8) 0.9961(3) 0.67753(9) 0.0463(3) Uani 1 1 d . . . . .
C2 C 0.58808(8) 0.8624(4) 0.62411(10) 0.0567(4) Uani 1 1 d . . . . .
H2A H 0.567305 0.934643 0.579262 0.068 Uiso 1 1 calc R U . . .
H2B H 0.603531 0.731111 0.617336 0.068 Uiso 1 1 calc R U . . .
C3 C 0.54135(9) 0.8165(5) 0.64692(13) 0.0670(5) Uani 1 1 d . . . . .
H3A H 0.522386 0.945972 0.649028 0.080 Uiso 1 1 calc R U . . .
H3B H 0.509190 0.725958 0.612637 0.080 Uiso 1 1 calc R U . . .
C4 C 0.57222(9) 0.7143(4) 0.71686(12) 0.0573(4) Uani 1 1 d . . . . .
C5 C 0.63420(9) 0.7854(4) 0.76819(11) 0.0569(4) Uani 1 1 d . . . . .
H5 H 0.652802 0.734596 0.813941 0.068 Uiso 1 1 calc R U . . .
C6 C 0.66538(8) 0.9215(3) 0.75180(9) 0.0494(3) Uani 1 1 d . . . . .
C7 C 0.72601(10) 1.0086(4) 0.80890(10) 0.0601(5) Uani 1 1 d . . . . .
H7A H 0.737574 0.938957 0.852903 0.072 Uiso 1 1 calc R U . . .
H7B H 0.721045 1.156124 0.814757 0.072 Uiso 1 1 calc R U . . .
C8 C 0.77772(8) 0.9812(3) 0.79285(9) 0.0500(3) Uani 1 1 d . . . . .
H8 H 0.813081 1.063847 0.827198 0.060 Uiso 1 1 calc R U . . .
C9 C 0.75783(7) 1.0658(2) 0.71897(8) 0.0429(3) Uani 1 1 d . . . . .
H9 H 0.751115 1.216564 0.719056 0.051 Uiso 1 1 calc R U . . .
C10 C 0.69671(7) 0.9661(2) 0.66270(7) 0.0397(2) Uani 1 1 d . . . . .
H10 H 0.704324 0.815330 0.665210 0.048 Uiso 1 1 calc R U . . .
C11 C 0.67848(7) 1.0326(3) 0.58775(8) 0.0479(3) Uani 1 1 d . . . . .
H11A H 0.642227 0.954976 0.554199 0.057 Uiso 1 1 calc R U . . .
H11B H 0.667974 1.179909 0.581657 0.057 Uiso 1 1 calc R U . . .
C12 C 0.73042(7) 0.9943(3) 0.57243(8) 0.0459(3) Uani 1 1 d . . . . .
H12A H 0.738581 0.845632 0.574349 0.055 Uiso 1 1 calc R U . . .
H12B H 0.717671 1.043247 0.525425 0.055 Uiso 1 1 calc R U . . .
C13 C 0.78900(7) 1.1079(2) 0.62568(8) 0.0420(3) Uani 1 1 d . . . . .
C14 C 0.80730(7) 1.0323(2) 0.70009(8) 0.0409(3) Uani 1 1 d . . . . .
H14 H 0.813356 0.880909 0.700572 0.049 Uiso 1 1 calc R U . . .
C15 C 0.87136(8) 1.1276(3) 0.74784(10) 0.0542(4) Uani 1 1 d . . . . .
H15A H 0.895929 1.039786 0.788560 0.065 Uiso 1 1 calc R U . . .
H15B H 0.868132 1.265816 0.763698 0.065 Uiso 1 1 calc R U . . .
C16 C 0.89987(8) 1.1388(4) 0.70061(10) 0.0561(4) Uani 1 1 d . . . . .
H16A H 0.910373 1.281785 0.696423 0.067 Uiso 1 1 calc R U . . .
H16B H 0.936800 1.053847 0.719868 0.067 Uiso 1 1 calc R U . . .
C17 C 0.84970(7) 1.0539(2) 0.62847(8) 0.0437(3) Uani 1 1 d . . . . .
C18 C 0.86097(8) 0.8232(3) 0.61961(10) 0.0484(3) Uani 1 1 d . . . . .
H18A H 0.880421 0.750422 0.664346 0.058 Uiso 1 1 calc R U . . .
H18B H 0.822784 0.752986 0.587027 0.058 Uiso 1 1 calc R U . . .
C19 C 0.90367(9) 0.8360(4) 0.59039(11) 0.0564(4) Uani 1 1 d . . . . .
H19A H 0.946478 0.840720 0.627890 0.068 Uiso 1 1 calc R U . . .
H19B H 0.897684 0.718064 0.559979 0.068 Uiso 1 1 calc R U . . .
C20 C 0.88472(9) 1.0356(4) 0.54993(11) 0.0587(4) Uani 1 1 d . . . . .
C21 C 0.62340(13) 1.2273(4) 0.67198(16) 0.0702(6) Uani 1 1 d . . . . .
H21A H 0.608666 1.276814 0.625064 0.105 Uiso 1 1 calc R U . . .
H21B H 0.658135 1.309574 0.704699 0.105 Uiso 1 1 calc R U . . .
H21C H 0.591209 1.239074 0.682725 0.105 Uiso 1 1 calc R U . . .
C22 C 0.77812(11) 1.3454(3) 0.61663(14) 0.0603(5) Uani 1 1 d . . . . .
H22A H 0.764658 1.383567 0.568951 0.090 Uiso 1 1 calc R U . . .
H22B H 0.815799 1.417168 0.647895 0.090 Uiso 1 1 calc R U . . .
H22C H 0.747118 1.383642 0.627413 0.090 Uiso 1 1 calc R U . . .
C23 C 0.86901(15) 0.7162(7) 0.88741(12) 0.0895(10) Uani 1 1 d . . . . .
C24 C 0.90255(19) 0.5107(7) 0.91103(18) 0.0958(11) Uani 1 1 d . . . . .
H24A H 0.877042 0.401755 0.879899 0.144 Uiso 1 1 calc R U . . .
H24B H 0.911829 0.480609 0.957960 0.144 Uiso 1 1 calc R U . . .
H24C H 0.940151 0.518749 0.910290 0.144 Uiso 1 1 calc R U . . .
S2 S 0.52180(2) 0.14045(7) 0.81679(2) 0.05441(12) Uani 1 1 d . . . . .
O5 O 0.48176(10) 0.2433(4) 0.83505(15) 0.0880(6) Uani 1 1 d . . . . .
O6 O 0.49584(9) 0.0616(3) 0.74681(9) 0.0775(5) Uani 1 1 d . . . . .
O7 O 0.68529(9) 0.3112(5) 0.90617(14) 0.0991(8) Uani 1 1 d . . . . .
N1 N 0.58058(8) 0.2913(3) 0.83510(11) 0.0641(4) Uani 1 1 d . . . . .
H1 H 0.576462 0.406570 0.813116 0.077 Uiso 1 1 calc R U . . .
C25 C 0.63707(10) 0.2211(5) 0.88812(13) 0.0684(5) Uani 1 1 d . . . . .
C26 C 0.62835(9) 0.0234(4) 0.91628(10) 0.0638(5) Uani 1 1 d . . . . .
C27 C 0.56727(9) -0.0439(3) 0.88071(10) 0.0552(4) Uani 1 1 d . . . . .
C28 C 0.54832(15) -0.2274(4) 0.89611(13) 0.0732(6) Uani 1 1 d . . . . .
H28 H 0.507389 -0.270254 0.871069 0.088 Uiso 1 1 calc R U . . .
C29 C 0.5937(2) -0.3461(5) 0.95122(15) 0.0936(10) Uani 1 1 d . . . . .
H29 H 0.582936 -0.470242 0.964074 0.112 Uiso 1 1 calc R U . . .
C30 C 0.6546(2) -0.2806(7) 0.98706(15) 0.1031(13) Uani 1 1 d . . . . .
H30 H 0.684051 -0.363224 1.023279 0.124 Uiso 1 1 calc R U . . .
C31 C 0.67268(15) -0.0978(8) 0.97064(14) 0.0960(12) Uani 1 1 d . . . . .
H31 H 0.713706 -0.055977 0.995376 0.115 Uiso 1 1 calc R U . . .
O8 O 1.000000 0.8737(16) 0.500000 0.162(2) Uani 1 2 d S T P . .
H8A H 0.977760 0.982690 0.484790 0.244 Uiso 0.5 1 d R U P . .
H8B H 0.976440 0.775120 0.474960 0.244 Uiso 0.5 1 d R U P . .


_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 C8 1.838(2) . ?
S1 C23 1.763(3) . ?
O1 C4 1.234(2) . ?
O2 C17 1.4705(18) . ?
O2 C20 1.350(3) . ?
O3 C20 1.201(2) . ?
O4 C23 1.186(6) . ?
C1 C2 1.541(3) . ?
C1 C6 1.516(2) . ?
C1 C10 1.563(2) . ?
C1 C21 1.545(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.531(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.482(3) . ?
C4 C5 1.459(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.342(3) . ?
C6 C7 1.508(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.529(3) . ?
C8 H8 0.9800 . ?
C8 C9 1.542(2) . ?
C9 H9 0.9800 . ?
C9 C10 1.541(2) . ?
C9 C14 1.522(2) . ?
C10 H10 0.9800 . ?
C10 C11 1.537(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.534(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.524(2) . ?
C13 C14 1.543(2) . ?
C13 C17 1.542(2) . ?
C13 C22 1.539(2) . ?
C14 H14 0.9800 . ?
C14 C15 1.536(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.545(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.543(2) . ?
C17 C18 1.535(2) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.517(2) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.491(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.505(5) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
S2 O5 1.428(2) . ?
S2 O6 1.4297(19) . ?
S2 N1 1.6388(18) . ?
S2 C27 1.746(2) . ?
O7 C25 1.216(3) . ?
N1 H1 0.8600 . ?
N1 C25 1.379(3) . ?
C25 C26 1.476(4) . ?
C26 C27 1.394(3) . ?
C26 C31 1.387(4) . ?
C27 C28 1.375(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.395(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.387(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.371(7) . ?
C31 H31 0.9300 . ?
O8 H8A 0.8496 2_756 ?
O8 H8A 0.8496 . ?
O8 H8B 0.8496 2_756 ?
O8 H8B 0.8496 . ?

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
C23 S1 C8 100.22(15) . . ?
C20 O2 C17 110.75(14) . . ?
C2 C1 C10 107.96(13) . . ?
C2 C1 C21 110.14(18) . . ?
C6 C1 C2 110.29(14) . . ?
C6 C1 C10 107.88(13) . . ?
C6 C1 C21 108.32(17) . . ?
C21 C1 C10 112.22(15) . . ?
C1 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 C1 113.37(17) . . ?
C3 C2 H2A 108.9 . . ?
C3 C2 H2B 108.9 . . ?
C2 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 C2 110.28(17) . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
O1 C4 C3 121.5(2) . . ?
O1 C4 C5 121.3(2) . . ?
C5 C4 C3 117.18(17) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 C4 122.43(18) . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C1 123.52(17) . . ?
C5 C6 C7 119.89(18) . . ?
C7 C6 C1 116.59(15) . . ?
C6 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
C6 C7 C8 112.67(14) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
S1 C8 H8 107.8 . . ?
C7 C8 S1 110.27(14) . . ?
C7 C8 H8 107.8 . . ?
C7 C8 C9 110.65(16) . . ?
C9 C8 S1 112.24(11) . . ?
C9 C8 H8 107.8 . . ?
C8 C9 H9 107.8 . . ?
C10 C9 C8 111.09(12) . . ?
C10 C9 H9 107.8 . . ?
C14 C9 C8 111.96(14) . . ?
C14 C9 H9 107.8 . . ?
C14 C9 C10 110.12(11) . . ?
C1 C10 H10 106.0 . . ?
C9 C10 C1 113.48(12) . . ?
C9 C10 H10 106.0 . . ?
C11 C10 C1 112.33(13) . . ?
C11 C10 C9 112.37(11) . . ?
C11 C10 H10 106.0 . . ?
C10 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 C10 112.14(13) . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 C11 110.79(13) . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C12 C13 C14 108.53(11) . . ?
C12 C13 C17 118.45(13) . . ?
C12 C13 C22 109.41(16) . . ?
C17 C13 C14 97.95(12) . . ?
C22 C13 C14 112.62(15) . . ?
C22 C13 C17 109.52(13) . . ?
C9 C14 C13 114.16(13) . . ?
C9 C14 H14 106.4 . . ?
C9 C14 C15 118.65(13) . . ?
C13 C14 H14 106.4 . . ?
C15 C14 C13 104.16(12) . . ?
C15 C14 H14 106.4 . . ?
C14 C15 H15A 110.9 . . ?
C14 C15 H15B 110.9 . . ?
C14 C15 C16 104.18(13) . . ?
H15A C15 H15B 108.9 . . ?
C16 C15 H15A 110.9 . . ?
C16 C15 H15B 110.9 . . ?
C15 C16 H16A 110.7 . . ?
C15 C16 H16B 110.7 . . ?
H16A C16 H16B 108.8 . . ?
C17 C16 C15 105.26(12) . . ?
C17 C16 H16A 110.7 . . ?
C17 C16 H16B 110.7 . . ?
O2 C17 C13 111.33(13) . . ?
O2 C17 C16 111.07(13) . . ?
O2 C17 C18 102.55(13) . . ?
C13 C17 C16 103.66(13) . . ?
C18 C17 C13 117.14(12) . . ?
C18 C17 C16 111.29(15) . . ?
C17 C18 H18A 111.2 . . ?
C17 C18 H18B 111.2 . . ?
H18A C18 H18B 109.1 . . ?
C19 C18 C17 102.81(14) . . ?
C19 C18 H18A 111.2 . . ?
C19 C18 H18B 111.2 . . ?
C18 C19 H19A 111.2 . . ?
C18 C19 H19B 111.2 . . ?
H19A C19 H19B 109.1 . . ?
C20 C19 C18 102.84(16) . . ?
C20 C19 H19A 111.2 . . ?
C20 C19 H19B 111.2 . . ?
O2 C20 C19 110.15(15) . . ?
O3 C20 O2 121.3(2) . . ?
O3 C20 C19 128.5(2) . . ?
C1 C21 H21A 109.5 . . ?
C1 C21 H21B 109.5 . . ?
C1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C13 C22 H22A 109.5 . . ?
C13 C22 H22B 109.5 . . ?
C13 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O4 C23 S1 122.7(3) . . ?
O4 C23 C24 123.6(3) . . ?
C24 C23 S1 113.7(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O5 S2 O6 118.08(15) . . ?
O5 S2 N1 110.00(14) . . ?
O5 S2 C27 110.48(12) . . ?
O6 S2 N1 109.33(12) . . ?
O6 S2 C27 112.71(11) . . ?
N1 S2 C27 93.48(11) . . ?
S2 N1 H1 122.2 . . ?
C25 N1 S2 115.51(18) . . ?
C25 N1 H1 122.2 . . ?
O7 C25 N1 123.5(3) . . ?
O7 C25 C26 127.5(3) . . ?
N1 C25 C26 108.99(19) . . ?
C27 C26 C25 112.83(18) . . ?
C31 C26 C25 128.1(3) . . ?
C31 C26 C27 119.1(3) . . ?
C26 C27 S2 109.13(18) . . ?
C28 C27 S2 127.56(19) . . ?
C28 C27 C26 123.3(2) . . ?
C27 C28 H28 121.7 . . ?
C27 C28 C29 116.5(3) . . ?
C29 C28 H28 121.7 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.7(3) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 119.0 . . ?
C31 C30 C29 121.9(3) . . ?
C31 C30 H30 119.0 . . ?
C26 C31 H31 120.8 . . ?
C30 C31 C26 118.5(3) . . ?
C30 C31 H31 120.8 . . ?
H8A O8 H8A 69.7 . 2_756 ?
H8A O8 H8B 104.5 2_756 2_756 ?
H8A O8 H8B 165.6 . 2_756 ?
H8A O8 H8B 104.5 . . ?
H8B O8 H8A 165.6 . 2_756 ?
H8B O8 H8B 84.1 . 2_756 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 O1 0.86 1.90 2.706(3) 154.5 . yes
C29 H29 O4 0.93 2.46 3.169(4) 132.8 4_637 yes
O8 H8A O3 0.85 2.46 3.059(5) 128.1 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C8 C9 C10 69.71(15) . . . . ?
S1 C8 C9 C14 -53.87(15) . . . . ?
O1 C4 C5 C6 174.4(2) . . . . ?
O2 C17 C18 C19 31.67(16) . . . . ?
C1 C2 C3 C4 -56.1(3) . . . . ?
C1 C6 C7 C8 -52.8(3) . . . . ?
C1 C10 C11 C12 -177.61(14) . . . . ?
C2 C1 C6 C5 -11.4(2) . . . . ?
C2 C1 C6 C7 168.74(17) . . . . ?
C2 C1 C10 C9 -171.66(14) . . . . ?
C2 C1 C10 C11 59.51(18) . . . . ?
C2 C3 C4 O1 -143.8(2) . . . . ?
C2 C3 C4 C5 37.4(3) . . . . ?
C3 C4 C5 C6 -6.8(3) . . . . ?
C4 C5 C6 C1 -7.1(3) . . . . ?
C4 C5 C6 C7 172.75(19) . . . . ?
C5 C6 C7 C8 127.4(2) . . . . ?
C6 C1 C2 C3 42.7(2) . . . . ?
C6 C1 C10 C9 -52.47(17) . . . . ?
C6 C1 C10 C11 178.70(14) . . . . ?
C6 C7 C8 S1 -73.1(2) . . . . ?
C6 C7 C8 C9 51.7(2) . . . . ?
C7 C8 C9 C10 -53.94(19) . . . . ?
C7 C8 C9 C14 -177.52(14) . . . . ?
C8 S1 C23 O4 1.2(5) . . . . ?
C8 S1 C23 C24 -177.3(3) . . . . ?
C8 C9 C10 C1 56.18(17) . . . . ?
C8 C9 C10 C11 -175.01(14) . . . . ?
C8 C9 C14 C13 178.20(12) . . . . ?
C8 C9 C14 C15 -58.40(19) . . . . ?
C9 C10 C11 C12 52.99(18) . . . . ?
C9 C14 C15 C16 -159.00(16) . . . . ?
C10 C1 C2 C3 160.34(18) . . . . ?
C10 C1 C6 C5 -129.09(19) . . . . ?
C10 C1 C6 C7 51.0(2) . . . . ?
C10 C9 C14 C13 54.08(16) . . . . ?
C10 C9 C14 C15 177.48(14) . . . . ?
C10 C11 C12 C13 -56.94(18) . . . . ?
C11 C12 C13 C14 57.53(17) . . . . ?
C11 C12 C13 C17 167.87(13) . . . . ?
C11 C12 C13 C22 -65.71(18) . . . . ?
C12 C13 C14 C9 -57.92(16) . . . . ?
C12 C13 C14 C15 171.16(14) . . . . ?
C12 C13 C17 O2 78.13(17) . . . . ?
C12 C13 C17 C16 -162.39(14) . . . . ?
C12 C13 C17 C18 -39.4(2) . . . . ?
C13 C14 C15 C16 -30.78(19) . . . . ?
C13 C17 C18 C19 153.87(14) . . . . ?
C14 C9 C10 C1 -179.19(13) . . . . ?
C14 C9 C10 C11 -50.38(17) . . . . ?
C14 C13 C17 O2 -165.73(12) . . . . ?
C14 C13 C17 C16 -46.25(15) . . . . ?
C14 C13 C17 C18 76.74(16) . . . . ?
C14 C15 C16 C17 1.3(2) . . . . ?
C15 C16 C17 O2 148.26(16) . . . . ?
C15 C16 C17 C13 28.60(19) . . . . ?
C15 C16 C17 C18 -98.16(18) . . . . ?
C16 C17 C18 C19 -87.15(16) . . . . ?
C17 O2 C20 O3 -176.4(2) . . . . ?
C17 O2 C20 C19 2.2(2) . . . . ?
C17 C13 C14 C9 178.43(12) . . . . ?
C17 C13 C14 C15 47.51(15) . . . . ?
C17 C18 C19 C20 -30.42(19) . . . . ?
C18 C19 C20 O2 18.5(2) . . . . ?
C18 C19 C20 O3 -163.0(3) . . . . ?
C20 O2 C17 C13 -147.70(15) . . . . ?
C20 O2 C17 C16 97.33(19) . . . . ?
C20 O2 C17 C18 -21.65(18) . . . . ?
C21 C1 C2 C3 -76.8(2) . . . . ?
C21 C1 C6 C5 109.2(2) . . . . ?
C21 C1 C6 C7 -70.7(2) . . . . ?
C21 C1 C10 C9 66.8(2) . . . . ?
C21 C1 C10 C11 -62.1(2) . . . . ?
C22 C13 C14 C9 63.36(17) . . . . ?
C22 C13 C14 C15 -67.55(17) . . . . ?
C22 C13 C17 O2 -48.2(2) . . . . ?
C22 C13 C17 C16 71.23(19) . . . . ?
C22 C13 C17 C18 -165.78(16) . . . . ?
C23 S1 C8 C7 -100.35(17) . . . . ?
C23 S1 C8 C9 135.79(16) . . . . ?
S2 N1 C25 O7 177.3(2) . . . . ?
S2 N1 C25 C26 -1.6(3) . . . . ?
S2 C27 C28 C29 -178.3(2) . . . . ?
O5 S2 N1 C25 113.4(2) . . . . ?
O5 S2 C27 C26 -111.40(18) . . . . ?
O5 S2 C27 C28 68.1(2) . . . . ?
O6 S2 N1 C25 -115.42(19) . . . . ?
O6 S2 C27 C26 114.10(17) . . . . ?
O6 S2 C27 C28 -66.4(2) . . . . ?
O7 C25 C26 C27 -176.1(3) . . . . ?
O7 C25 C26 C31 2.4(4) . . . . ?
N1 S2 C27 C26 1.46(16) . . . . ?
N1 S2 C27 C28 -179.0(2) . . . . ?
N1 C25 C26 C27 2.7(3) . . . . ?
N1 C25 C26 C31 -178.8(3) . . . . ?
C25 C26 C27 S2 -2.6(2) . . . . ?
C25 C26 C27 C28 177.9(2) . . . . ?
C25 C26 C31 C30 -178.1(3) . . . . ?
C26 C27 C28 C29 1.1(4) . . . . ?
C27 S2 N1 C25 0.13(19) . . . . ?
C27 C26 C31 C30 0.4(4) . . . . ?
C27 C28 C29 C30 -1.1(4) . . . . ?
C28 C29 C30 C31 0.7(5) . . . . ?
C29 C30 C31 C26 -0.3(5) . . . . ?
C31 C26 C27 S2 178.7(2) . . . . ?
C31 C26 C27 C28 -0.8(3) . . . . ?

_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_mo_210305a_0m
_database_code_depnum_ccdc_archive 'CCDC 2070187'
loop_
_audit_author_name
_audit_author_address
'Zewei Chang'
;Tianjin University
China
;
_audit_update_record             
;
2021-03-14 deposited with the CCDC.	2021-09-24 downloaded from the CCDC.
;
_audit_creation_date             2021-03-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H32 O4 S, H0.25 O0.13, C7 H5 N O3 S'
_chemical_formula_sum            'C31 H37.25 N O7.12 S2'
_chemical_formula_weight         601.99
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   25.321(6)
_cell_length_b                   6.4135(15)
_cell_length_c                   22.097(5)
_cell_angle_alpha                90
_cell_angle_beta                 121.404(3)
_cell_angle_gamma                90
_cell_volume                     3062.8(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3543
_cell_measurement_temperature    298(1)
_cell_measurement_theta_max      27.74
_cell_measurement_theta_min      2.62
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.843
_exptl_absorpt_coefficient_mu    0.221
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1 (Bruker,2008)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1277
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            16159
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.745
_diffrn_reflns_theta_min         1.611
_diffrn_ambient_temperature      298(1)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.729
_reflns_Friedel_fraction_full    0.929
_reflns_Friedel_fraction_max     0.846
_reflns_number_gt                5560
_reflns_number_total             8823
_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 v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Flack x determined using 1729 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         8823
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0525
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0560P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1288
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 H8A-O8
 0.85 with sigma of 0.001
 H8A_$1-H8A
 1.35 with sigma of 0.02
2. Others
 Fixed Sof: O8(0.125) H8A(0.25)
 Fixed Uiso: H2A(0.061) H2B(0.061) H3A(0.072) H3B(0.072) H5(0.063) H7A(0.069)
 H7B(0.069) H8(0.056) H9(0.047) H10(0.043) H11A(0.051) H11B(0.051) H12A(0.049)
 H12B(0.049) H14(0.043) H15A(0.058) H15B(0.058) H16A(0.06) H16B(0.06)
 H18A(0.051) H18B(0.051) H19A(0.059) H19B(0.059) H21A(0.101) H21B(0.101)
 H21C(0.101) H22A(0.081) H22B(0.081) H22C(0.081) H24A(0.135) H24B(0.135)
 H24C(0.135) H8A(0.246) H28(0.077) H29(0.107) H30(0.11) H31(0.101) H1(0.071)
 Fixed X: H2A(0.1025) H2B(0.0646) H3A(0.0184) H3B(0.0072) H5(0.1499)
 H7A(0.234399) H7B(0.217) H8(0.3098) H9(0.2478) H10(0.2017) H11A(0.1392)
 H11B(0.1645) H12A(0.2359) H12B(0.2147) H14(0.3106) H15A(0.3941) H15B(0.365901)
 H16A(0.407) H16B(0.434999) H18A(0.3791) H18B(0.320601) H19A(0.443999)
 H19B(0.3944) H21A(0.107301) H21B(0.151601) H21C(0.0831) H22A(0.2658)
 H22B(0.312301) H22C(0.2418) H24A(0.4359) H24B(0.3749) H24C(0.4188) O8(0.5)
 H8A(0.470099) H28(0.006499) H29(0.0825) H30(0.183201) H31(0.2134) H1(0.0757)
 Fixed Y: H2A(0.627101) H2B(0.8254) H3A(0.8378) H3B(0.615901) H5(0.638101)
 H7A(0.847) H7B(1.061701) H8(0.9712) H9(1.120701) H10(0.7187) H11A(0.8563)
 H11B(1.0814) H12A(0.75) H12B(0.9472) H14(0.7862) H15A(0.946199) H15B(1.1715)
 H16A(1.189) H16B(0.9636) H18A(0.6569) H18B(0.6568) H19A(0.7433) H19B(0.6195)
 H21A(1.177) H21B(1.2076) H21C(1.1347) H22A(1.286399) H22B(1.3198) H22C(1.2857)
 H24A(0.425) H24B(0.311601) H24C(0.4087) H8A(0.8343) H28(-0.364699) H29(-
 0.5647) H30(-0.458899) H31(-0.151899) H1(0.306399)
 Fixed Z: H2A(0.116) H2B(0.075) H3A(0.143101) H3B(0.1084) H5(0.311101)
 H7A(0.351301) H7B(0.311601) H8(0.3265) H9(0.2173) H10(0.163401) H11A(0.051101)
 H11B(0.0787) H12A(0.073) H12B(0.023701) H14(0.200399) H15A(0.289499)
 H15B(0.2644) H16A(0.195901) H16B(0.220901) H18A(0.166301) H18B(0.0884)
 H19A(0.128901) H19B(0.060901) H21A(0.120501) H21B(0.202399) H21C(0.171801)
 H22A(0.0684) H22B(0.1497) H22C(0.121001) H24A(0.4032) H24B(0.3866)
 H24C(0.461801) O8(0) H8A(0.0009) H28(0.3701) H29(0.4642) H30(0.5235)
 H31(0.496699) H1(0.3121)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_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 0.13902(15) 0.8943(6) 0.17364(18) 0.0426(8) Uani 1 1 d . . . . .
C2 C 0.08563(15) 0.7559(7) 0.12092(19) 0.0509(9) Uani 1 1 d . . . . .
H2A H 0.1025 0.6271 0.1160 0.061 Uiso 1 1 d . . . . .
H2B H 0.0646 0.8254 0.0750 0.061 Uiso 1 1 d . . . . .
C3 C 0.03857(16) 0.7079(7) 0.1426(2) 0.0602(11) Uani 1 1 d . . . . .
H3A H 0.0184 0.8378 0.1431 0.072 Uiso 1 1 d . . . . .
H3B H 0.0072 0.6159 0.1084 0.072 Uiso 1 1 d . . . . .
C4 C 0.06972(15) 0.6115(7) 0.21377(19) 0.0509(8) Uani 1 1 d . . . . .
C5 C 0.13101(17) 0.6859(6) 0.26486(19) 0.0522(9) Uani 1 1 d . . . . .
H5 H 0.1499 0.6381 0.3111 0.063 Uiso 1 1 d . . . . .
C6 C 0.16201(15) 0.8219(6) 0.24920(18) 0.0452(8) Uani 1 1 d . . . . .
C7 C 0.22253(18) 0.9127(7) 0.30669(19) 0.0579(10) Uani 1 1 d . . . . .
H7A H 0.2344 0.8470 0.3513 0.069 Uiso 1 1 d . . . . .
H7B H 0.2170 1.0617 0.3116 0.069 Uiso 1 1 d . . . . .
C8 C 0.27458(16) 0.8857(6) 0.29171(18) 0.0469(8) Uani 1 1 d . . . . .
H8 H 0.3098 0.9712 0.3265 0.056 Uiso 1 1 d . . . . .
C9 C 0.25481(14) 0.9685(5) 0.21773(16) 0.0391(7) Uani 1 1 d . . . . .
H9 H 0.2478 1.1207 0.2173 0.047 Uiso 1 1 d . . . . .
C10 C 0.19358(14) 0.8671(5) 0.16052(16) 0.0354(6) Uani 1 1 d . . . . .
H10 H 0.2017 0.7187 0.1634 0.043 Uiso 1 1 d . . . . .
C11 C 0.17544(14) 0.9329(6) 0.08516(16) 0.0427(8) Uani 1 1 d . . . . .
H11A H 0.1392 0.8563 0.0511 0.051 Uiso 1 1 d . . . . .
H11B H 0.1645 1.0814 0.0787 0.051 Uiso 1 1 d . . . . .
C12 C 0.22754(14) 0.8962(6) 0.07089(16) 0.0412(7) Uani 1 1 d . . . . .
H12A H 0.2359 0.7500 0.0730 0.049 Uiso 1 1 d . . . . .
H12B H 0.2147 0.9472 0.0237 0.049 Uiso 1 1 d . . . . .
C13 C 0.28628(14) 1.0097(5) 0.12503(16) 0.0367(7) Uani 1 1 d . . . . .
C14 C 0.30439(14) 0.9354(5) 0.19960(16) 0.0361(7) Uani 1 1 d . . . . .
H14 H 0.3106 0.7862 0.2004 0.043 Uiso 1 1 d . . . . .
C15 C 0.36915(14) 1.0316(6) 0.24848(17) 0.0484(8) Uani 1 1 d . . . . .
H15A H 0.3941 0.9462 0.2895 0.058 Uiso 1 1 d . . . . .
H15B H 0.3659 1.1715 0.2644 0.058 Uiso 1 1 d . . . . .
C16 C 0.39748(14) 1.0435(6) 0.20096(18) 0.0500(8) Uani 1 1 d . . . . .
H16A H 0.4070 1.1890 0.1959 0.060 Uiso 1 1 d . . . . .
H16B H 0.4350 0.9636 0.2209 0.060 Uiso 1 1 d . . . . .
C17 C 0.34760(14) 0.9552(5) 0.12889(16) 0.0386(7) Uani 1 1 d . . . . .
C18 C 0.35898(15) 0.7262(6) 0.12082(17) 0.0429(8) Uani 1 1 d . . . . .
H18A H 0.3791 0.6569 0.1663 0.051 Uiso 1 1 d . . . . .
H18B H 0.3206 0.6568 0.0884 0.051 Uiso 1 1 d . . . . .
C19 C 0.40081(16) 0.7363(7) 0.09116(18) 0.0497(9) Uani 1 1 d . . . . .
H19A H 0.4440 0.7433 0.1289 0.059 Uiso 1 1 d . . . . .
H19B H 0.3944 0.6195 0.0609 0.059 Uiso 1 1 d . . . . .
C20 C 0.38177(16) 0.9342(7) 0.04962(19) 0.0514(9) Uani 1 1 d . . . . .
C21 C 0.1183(2) 1.1234(8) 0.1664(2) 0.0675(11) Uani 1 1 d . . . . .
H21A H 0.1073 1.1770 0.1205 0.101 Uiso 1 1 d . . . . .
H21B H 0.1516 1.2076 0.2024 0.101 Uiso 1 1 d . . . . .
H21C H 0.0831 1.1347 0.1718 0.101 Uiso 1 1 d . . . . .
C22 C 0.27559(18) 1.2460(6) 0.1151(2) 0.0539(9) Uani 1 1 d . . . . .
H22A H 0.2658 1.2864 0.0684 0.081 Uiso 1 1 d . . . . .
H22B H 0.3123 1.3198 0.1497 0.081 Uiso 1 1 d . . . . .
H22C H 0.2418 1.2857 0.1210 0.081 Uiso 1 1 d . . . . .
C23 C 0.3682(2) 0.6232(10) 0.3873(2) 0.0838(15) Uani 1 1 d . . . . .
C24 C 0.4023(3) 0.4224(11) 0.4117(3) 0.0915(17) Uani 1 1 d . . . . .
H24A H 0.4359 0.4250 0.4032 0.135 Uiso 1 1 d . . . . .
H24B H 0.3749 0.3116 0.3866 0.135 Uiso 1 1 d . . . . .
H24C H 0.4188 0.4087 0.4618 0.135 Uiso 1 1 d . . . . .
O1 O 0.04450(12) 0.4757(5) 0.22925(16) 0.0666(8) Uani 1 1 d . . . . .
O2 O 0.35061(10) 1.0558(4) 0.07100(12) 0.0482(6) Uani 1 1 d . . . . .
O3 O 0.39000(14) 0.9883(6) 0.00335(16) 0.0779(10) Uani 1 1 d . . . . .
O4 O 0.3866(2) 0.7826(9) 0.4208(2) 0.171(3) Uani 1 1 d . . . . .
O8 O 0.5000 0.7774(5) 0.0000 0.164(12) Uani 0.25 2 d DS T P . .
H8A H 0.4701 0.8343 0.0009 0.246 Uiso 0.25 1 d D . . . .
S1 S 0.29940(4) 0.61237(17) 0.30401(5) 0.0567(3) Uani 1 1 d . . . . .
C25 C 0.13630(16) 0.1220(8) 0.3886(2) 0.0612(11) Uani 1 1 d . . . . .
C26 C 0.12758(16) -0.0755(7) 0.41620(18) 0.0566(10) Uani 1 1 d . . . . .
C27 C 0.06678(16) -0.1436(6) 0.37981(17) 0.0485(9) Uani 1 1 d . . . . .
C28 C 0.0478(2) -0.3249(7) 0.3954(2) 0.0649(11) Uani 1 1 d . . . . .
H28 H 0.0065 -0.3647 0.3701 0.077 Uiso 1 1 d . . . . .
C29 C 0.0931(3) -0.4434(8) 0.4512(3) 0.0892(16) Uani 1 1 d . . . . .
H29 H 0.0825 -0.5647 0.4642 0.107 Uiso 1 1 d . . . . .
C30 C 0.1535(3) -0.3786(11) 0.4870(2) 0.0917(17) Uani 1 1 d . . . . .
H30 H 0.1832 -0.4589 0.5235 0.110 Uiso 1 1 d . . . . .
C31 C 0.1721(2) -0.1958(11) 0.4713(2) 0.0850(17) Uani 1 1 d . . . . .
H31 H 0.2134 -0.1519 0.4967 0.101 Uiso 1 1 d . . . . .
N1 N 0.07979(14) 0.1901(5) 0.33442(17) 0.0588(8) Uani 1 1 d . . . . .
H1 H 0.0757 0.3064 0.3121 0.071 Uiso 1 1 d . . . . .
O5 O -0.02040(13) 0.1385(6) 0.33100(18) 0.0820(10) Uani 1 1 d . . . . .
O6 O -0.00486(13) -0.0399(5) 0.24424(13) 0.0689(8) Uani 1 1 d . . . . .
O7 O 0.18440(13) 0.2124(7) 0.40731(19) 0.0941(12) Uani 1 1 d . . . . .
S2 S 0.02042(4) 0.03969(15) 0.31440(5) 0.0500(2) 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 C2 1.527(5) . ?
C1 C6 1.526(5) . ?
C1 C10 1.562(4) . ?
C1 C21 1.540(6) . ?
C2 C3 1.530(5) . ?
C3 C4 1.477(5) . ?
C4 C5 1.444(5) . ?
C4 O1 1.229(4) . ?
C5 C6 1.334(5) . ?
C6 C7 1.508(5) . ?
C7 C8 1.527(5) . ?
C8 C9 1.533(5) . ?
C8 S1 1.834(4) . ?
C9 C10 1.543(4) . ?
C9 C14 1.519(4) . ?
C10 C11 1.538(4) . ?
C11 C12 1.526(4) . ?
C12 C13 1.523(4) . ?
C13 C14 1.538(4) . ?
C13 C17 1.550(4) . ?
C13 C22 1.535(5) . ?
C14 C15 1.546(4) . ?
C15 C16 1.552(5) . ?
C16 C17 1.535(4) . ?
C17 C18 1.525(5) . ?
C17 O2 1.470(4) . ?
C18 C19 1.510(5) . ?
C19 C20 1.492(6) . ?
C20 O2 1.357(4) . ?
C20 O3 1.196(4) . ?
C23 C24 1.487(8) . ?
C23 O4 1.204(7) . ?
C23 S1 1.756(4) . ?
C25 C26 1.471(7) . ?
C25 N1 1.374(5) . ?
C25 O7 1.211(5) . ?
C26 C27 1.385(5) . ?
C26 C31 1.385(6) . ?
C27 C28 1.369(6) . ?
C27 S2 1.755(4) . ?
C28 C29 1.393(6) . ?
C29 C30 1.369(8) . ?
C30 C31 1.375(9) . ?
N1 S2 1.641(3) . ?
O5 S2 1.414(3) . ?
O6 S2 1.428(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
C2 C1 C10 108.1(3) . . ?
C2 C1 C21 110.9(3) . . ?
C6 C1 C2 109.8(3) . . ?
C6 C1 C10 107.4(3) . . ?
C6 C1 C21 108.6(3) . . ?
C21 C1 C10 111.9(3) . . ?
C1 C2 C3 113.7(3) . . ?
C4 C3 C2 110.3(3) . . ?
C5 C4 C3 117.0(3) . . ?
O1 C4 C3 121.7(3) . . ?
O1 C4 C5 121.3(3) . . ?
C6 C5 C4 123.4(3) . . ?
C5 C6 C1 122.8(3) . . ?
C5 C6 C7 120.7(3) . . ?
C7 C6 C1 116.4(3) . . ?
C6 C7 C8 112.8(3) . . ?
C7 C8 C9 110.7(3) . . ?
C7 C8 S1 110.1(3) . . ?
C9 C8 S1 112.6(2) . . ?
C8 C9 C10 111.0(3) . . ?
C14 C9 C8 112.2(3) . . ?
C14 C9 C10 109.9(2) . . ?
C9 C10 C1 114.1(3) . . ?
C11 C10 C1 112.1(3) . . ?
C11 C10 C9 112.2(3) . . ?
C12 C11 C10 112.3(3) . . ?
C13 C12 C11 111.1(3) . . ?
C12 C13 C14 108.5(2) . . ?
C12 C13 C17 118.4(3) . . ?
C12 C13 C22 109.4(3) . . ?
C14 C13 C17 98.1(2) . . ?
C22 C13 C14 113.0(3) . . ?
C22 C13 C17 109.1(3) . . ?
C9 C14 C13 114.4(3) . . ?
C9 C14 C15 118.8(3) . . ?
C13 C14 C15 103.9(2) . . ?
C14 C15 C16 104.1(2) . . ?
C17 C16 C15 105.3(2) . . ?
C16 C17 C13 103.5(2) . . ?
C18 C17 C13 117.1(3) . . ?
C18 C17 C16 111.9(3) . . ?
O2 C17 C13 111.0(2) . . ?
O2 C17 C16 110.7(2) . . ?
O2 C17 C18 102.8(3) . . ?
C19 C18 C17 103.2(3) . . ?
C20 C19 C18 103.2(3) . . ?
O2 C20 C19 109.5(3) . . ?
O3 C20 C19 128.9(4) . . ?
O3 C20 O2 121.5(4) . . ?
C24 C23 S1 114.7(4) . . ?
O4 C23 C24 123.1(4) . . ?
O4 C23 S1 122.2(4) . . ?
C20 O2 C17 110.7(3) . . ?
C23 S1 C8 101.2(2) . . ?
N1 C25 C26 108.8(3) . . ?
O7 C25 C26 127.8(4) . . ?
O7 C25 N1 123.4(5) . . ?
C27 C26 C25 113.1(3) . . ?
C27 C26 C31 119.0(5) . . ?
C31 C26 C25 127.9(4) . . ?
C26 C27 S2 109.3(3) . . ?
C28 C27 C26 123.5(4) . . ?
C28 C27 S2 127.2(3) . . ?
C27 C28 C29 116.8(4) . . ?
C30 C29 C28 120.2(5) . . ?
C29 C30 C31 122.7(4) . . ?
C30 C31 C26 117.8(5) . . ?
C25 N1 S2 116.1(3) . . ?
N1 S2 C27 92.65(18) . . ?
O5 S2 C27 110.62(18) . . ?
O5 S2 N1 110.9(2) . . ?
O5 S2 O6 117.85(19) . . ?
O6 S2 C27 112.55(18) . . ?
O6 S2 N1 109.40(17) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O8 H8A O3 0.8500(14) 2.282(3) 3.132(3) 179.8(2) .
C29 H29 O4 0.917(6) 2.441(4) 3.137(6) 132.8(3) 4_536
N1 H1 O1 0.870(3) 1.910(3) 2.718(4) 153.9(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_mo_210304c_0m
_database_code_depnum_ccdc_archive 'CCDC 2070186'
loop_
_audit_author_name
_audit_author_address
'Zewei Chang'
;Tianjin University
China
;
_audit_update_record             
;
2021-03-14 deposited with the CCDC.	2021-09-24 downloaded from the CCDC.
;
_audit_creation_date             2021-03-05
_audit_creation_method           
; 
Olex2 1.2 
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) 
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H32 O4 S, C7 H5 N O3 S'
_chemical_formula_sum            'C31 H37 N O7 S2'
_chemical_formula_weight         599.73
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   25.208(2)
_cell_length_b                   6.3747(6)
_cell_length_c                   21.980(2)
_cell_angle_alpha                90
_cell_angle_beta                 121.0010(10)
_cell_angle_gamma                90
_cell_volume                     3027.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2740
_cell_measurement_temperature    393(1)
_cell_measurement_theta_max      20.86
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.842
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.7077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1 (Bruker,2008)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.1032
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            16633
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.856
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.360
_diffrn_reflns_theta_min         1.081
_diffrn_ambient_temperature      393(1)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.713
_reflns_Friedel_fraction_full    0.929
_reflns_Friedel_fraction_max     0.773
_reflns_number_gt                3774
_reflns_number_total             9288
_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 v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1143 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.09(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         9288
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1712
_refine_ls_R_factor_gt           0.0716
_refine_ls_restrained_S_all      0.934
_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)+(0.1362P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1990
_refine_ls_wR_factor_ref         0.2627
_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: 
 C8(H8), C9(H9), C10(H10), C14(H14) 
2.b Secondary CH2 refined with riding coordinates: 
 C2(H2A,H2B), C3(H3A,H3B), C7(H7A,H7B), C11(H11A,H11B), C12(H12A,H12B), 
 C15(H15A,H15B), C16(H16A,H16B), C18(H18A,H18B), C19(H19A,H19B) 
2.c Aromatic/amide H refined with riding coordinates: 
 C5(H5), N1(H1), C28(H28), C29(H29), C30(H30), C31(H31) 
2.d Idealised Me refined as rotating group: 
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C) 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.19884(9) 0.7504(3) 0.19580(8) 0.0783(6) Uani 1 1 d . . . . .
O1 O 0.4517(3) 0.6090(10) 0.2688(3) 0.1008(18) Uani 1 1 d . . . . .
O2 O 0.1482(2) 1.1925(8) 0.4280(2) 0.0725(13) Uani 1 1 d . . . . .
O3 O 0.1103(3) 1.1201(12) 0.4960(3) 0.115(2) Uani 1 1 d . . . . .
O4 O 0.1143(5) 0.916(2) 0.0791(4) 0.231(7) Uani 1 1 d . . . . .
C1 C 0.3588(3) 1.0233(11) 0.3257(3) 0.0615(15) Uani 1 1 d . . . . .
C2 C 0.4117(3) 0.8838(14) 0.3776(4) 0.0731(19) Uani 1 1 d . . . . .
H2A H 0.4333 0.9530 0.4234 0.088 Uiso 1 1 calc R . . . .
H2B H 0.3946 0.7541 0.3833 0.088 Uiso 1 1 calc R . . . .
C3 C 0.4578(3) 0.8317(16) 0.3556(4) 0.093(2) Uani 1 1 d . . . . .
H3A H 0.4800 0.9578 0.3572 0.111 Uiso 1 1 calc R . . . .
H3B H 0.4877 0.7315 0.3888 0.111 Uiso 1 1 calc R . . . .
C4 C 0.4274(3) 0.7438(13) 0.2842(4) 0.0746(18) Uani 1 1 d . . . . .
C5 C 0.3664(3) 0.8195(13) 0.2343(4) 0.0740(19) Uani 1 1 d . . . . .
H5 H 0.3471 0.7701 0.1879 0.089 Uiso 1 1 calc R . . . .
C6 C 0.3360(3) 0.9559(11) 0.2507(3) 0.0629(16) Uani 1 1 d . . . . .
C7 C 0.2754(3) 1.0472(15) 0.1929(4) 0.082(2) Uani 1 1 d . . . . .
H7A H 0.2638 0.9794 0.1482 0.098 Uiso 1 1 calc R . . . .
H7B H 0.2810 1.1955 0.1880 0.098 Uiso 1 1 calc R . . . .
C8 C 0.2234(3) 1.0205(12) 0.2080(3) 0.0644(16) Uani 1 1 d . . . . .
H8 H 0.1883 1.1056 0.1736 0.077 Uiso 1 1 calc R . . . .
C9 C 0.2441(2) 1.1024(10) 0.2822(3) 0.0562(14) Uani 1 1 d . . . . .
H9 H 0.2513 1.2536 0.2826 0.067 Uiso 1 1 calc R . . . .
C10 C 0.3047(2) 1.0012(10) 0.3390(3) 0.0497(12) Uani 1 1 d . . . . .
H10 H 0.2960 0.8504 0.3360 0.060 Uiso 1 1 calc R . . . .
C11 C 0.3232(3) 1.0648(12) 0.4146(3) 0.0628(15) Uani 1 1 d . . . . .
H11A H 0.3587 0.9824 0.4483 0.075 Uiso 1 1 calc R . . . .
H11B H 0.3352 1.2114 0.4220 0.075 Uiso 1 1 calc R . . . .
C12 C 0.2707(2) 1.0314(11) 0.4277(3) 0.0601(15) Uani 1 1 d . . . . .
H12A H 0.2622 0.8824 0.4256 0.072 Uiso 1 1 calc R . . . .
H12B H 0.2834 1.0801 0.4751 0.072 Uiso 1 1 calc R . . . .
C13 C 0.2123(3) 1.1442(9) 0.3748(3) 0.0538(14) Uani 1 1 d . . . . .
C14 C 0.1950(2) 1.0709(10) 0.3009(3) 0.0520(13) Uani 1 1 d . . . . .
H14 H 0.1887 0.9190 0.3001 0.062 Uiso 1 1 calc R . . . .
C15 C 0.1300(3) 1.1672(12) 0.2511(3) 0.0676(17) Uani 1 1 d . . . . .
H15A H 0.1333 1.3048 0.2344 0.081 Uiso 1 1 calc R . . . .
H15B H 0.1053 1.0773 0.2104 0.081 Uiso 1 1 calc R . . . .
C16 C 0.1019(3) 1.1820(12) 0.2985(3) 0.0718(17) Uani 1 1 d . . . . .
H16A H 0.0929 1.3267 0.3037 0.086 Uiso 1 1 calc R . . . .
H16B H 0.0639 1.1013 0.2786 0.086 Uiso 1 1 calc R . . . .
C17 C 0.1515(3) 1.0907(10) 0.3704(3) 0.0564(14) Uani 1 1 d . . . . .
C18 C 0.1404(3) 0.8657(10) 0.3786(3) 0.0608(15) Uani 1 1 d . . . . .
H18A H 0.1789 0.7949 0.4111 0.073 Uiso 1 1 calc R . . . .
H18B H 0.1208 0.7939 0.3332 0.073 Uiso 1 1 calc R . . . .
C19 C 0.0986(3) 0.8741(14) 0.4079(4) 0.0741(19) Uani 1 1 d . . . . .
H19A H 0.0555 0.8780 0.3701 0.089 Uiso 1 1 calc R . . . .
H19B H 0.1051 0.7541 0.4381 0.089 Uiso 1 1 calc R . . . .
C20 C 0.1166(3) 1.0693(14) 0.4488(4) 0.079(2) Uani 1 1 d . . . . .
C21 C 0.3805(4) 1.2561(15) 0.3316(5) 0.095(2) Uani 1 1 d . . . . .
H21A H 0.4060 1.2938 0.3807 0.143 Uiso 1 1 calc GR . . . .
H21B H 0.3450 1.3466 0.3093 0.143 Uiso 1 1 calc GR . . . .
H21C H 0.4038 1.2710 0.3084 0.143 Uiso 1 1 calc GR . . . .
C22 C 0.2225(4) 1.3812(12) 0.3830(4) 0.080(2) Uani 1 1 d . . . . .
H22A H 0.2386 1.4198 0.4316 0.120 Uiso 1 1 calc GR . . . .
H22B H 0.1839 1.4518 0.3534 0.120 Uiso 1 1 calc GR . . . .
H22C H 0.2514 1.4209 0.3690 0.120 Uiso 1 1 calc GR . . . .
C23 C 0.1316(5) 0.761(2) 0.1132(4) 0.117(4) Uani 1 1 d . . . . .
C24 C 0.0969(5) 0.560(2) 0.0868(5) 0.130(4) Uani 1 1 d . . . . .
H24A H 0.1224 0.4461 0.1156 0.195 Uiso 1 1 calc GR . . . .
H24B H 0.0860 0.5379 0.0385 0.195 Uiso 1 1 calc GR . . . .
H24C H 0.0600 0.5661 0.0892 0.195 Uiso 1 1 calc GR . . . .
S2 S 0.47805(7) 0.1736(3) 0.18541(9) 0.0718(5) Uani 1 1 d . . . . .
O5 O 0.5183(3) 0.2744(12) 0.1699(4) 0.113(2) Uani 1 1 d . . . . .
O6 O 0.5027(2) 0.0939(10) 0.2542(2) 0.0945(17) Uani 1 1 d . . . . .
O7 O 0.3153(3) 0.3466(14) 0.0935(4) 0.124(3) Uani 1 1 d . . . . .
N1 N 0.4188(3) 0.3239(11) 0.1646(3) 0.0824(17) Uani 1 1 d . . . . .
H1 H 0.4226 0.4403 0.1863 0.099 Uiso 1 1 calc R . . . .
C25 C 0.3632(3) 0.2550(16) 0.1113(4) 0.082(2) Uani 1 1 d . . . . .
C26 C 0.3726(3) 0.0583(13) 0.0841(3) 0.0694(18) Uani 1 1 d . . . . .
C27 C 0.4324(3) -0.0081(13) 0.1200(3) 0.0702(18) Uani 1 1 d . . . . .
C28 C 0.4514(4) -0.1870(13) 0.1035(4) 0.086(2) Uani 1 1 d . . . . .
H28 H 0.4928 -0.2270 0.1279 0.103 Uiso 1 1 calc R . . . .
C29 C 0.4072(6) -0.3055(18) 0.0496(5) 0.118(3) Uani 1 1 d . . . . .
H29 H 0.4182 -0.4316 0.0378 0.141 Uiso 1 1 calc R . . . .
C30 C 0.3468(6) -0.241(3) 0.0127(5) 0.132(5) Uani 1 1 d . . . . .
H30 H 0.3177 -0.3250 -0.0242 0.159 Uiso 1 1 calc R . . . .
C31 C 0.3274(4) -0.059(2) 0.0280(5) 0.112(4) Uani 1 1 d . . . . .
H31 H 0.2864 -0.0158 0.0022 0.135 Uiso 1 1 calc R . . . .


_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 C8 1.802(8) . ?
S1 C23 1.733(9) . ?
O1 C4 1.201(9) . ?
O2 C17 1.462(7) . ?
O2 C20 1.354(9) . ?
O3 C20 1.174(8) . ?
O4 C23 1.179(15) . ?
C1 C2 1.517(10) . ?
C1 C6 1.502(9) . ?
C1 C10 1.540(8) . ?
C1 C21 1.564(12) . ?
C2 C3 1.508(10) . ?
C3 C4 1.458(11) . ?
C4 C5 1.436(10) . ?
C5 C6 1.327(10) . ?
C6 C7 1.512(9) . ?
C7 C8 1.517(9) . ?
C8 C9 1.527(9) . ?
C9 C10 1.530(7) . ?
C9 C14 1.505(8) . ?
C10 C11 1.531(8) . ?
C11 C12 1.508(8) . ?
C12 C13 1.508(8) . ?
C13 C14 1.524(7) . ?
C13 C17 1.523(8) . ?
C13 C22 1.527(10) . ?
C14 C15 1.552(7) . ?
C15 C16 1.538(9) . ?
C16 C17 1.538(8) . ?
C17 C18 1.489(10) . ?
C18 C19 1.494(9) . ?
C19 C20 1.464(12) . ?
C23 C24 1.491(17) . ?
S2 O5 1.384(6) . ?
S2 O6 1.401(6) . ?
S2 N1 1.629(6) . ?
S2 C27 1.741(7) . ?
O7 C25 1.211(9) . ?
N1 C25 1.357(9) . ?
C25 C26 1.460(12) . ?
C26 C27 1.360(10) . ?
C26 C31 1.389(12) . ?
C27 C28 1.357(11) . ?
C28 C29 1.363(12) . ?
C29 C30 1.369(18) . ?
C30 C31 1.368(19) . ?

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
C23 S1 C8 101.2(5) . . ?
C20 O2 C17 109.9(5) . . ?
C2 C1 C10 109.0(5) . . ?
C2 C1 C21 111.0(6) . . ?
C6 C1 C2 110.4(6) . . ?
C6 C1 C10 107.8(5) . . ?
C6 C1 C21 106.4(6) . . ?
C10 C1 C21 112.2(6) . . ?
C3 C2 C1 114.4(6) . . ?
C4 C3 C2 111.4(6) . . ?
O1 C4 C3 121.0(7) . . ?
O1 C4 C5 121.8(7) . . ?
C5 C4 C3 117.1(6) . . ?
C6 C5 C4 123.6(6) . . ?
C1 C6 C7 117.5(6) . . ?
C5 C6 C1 122.5(6) . . ?
C5 C6 C7 119.9(6) . . ?
C6 C7 C8 112.7(5) . . ?
C7 C8 S1 110.2(5) . . ?
C7 C8 C9 109.7(6) . . ?
C9 C8 S1 112.8(5) . . ?
C8 C9 C10 112.0(5) . . ?
C14 C9 C8 111.7(5) . . ?
C14 C9 C10 109.7(4) . . ?
C9 C10 C1 114.6(5) . . ?
C9 C10 C11 113.0(5) . . ?
C11 C10 C1 112.1(5) . . ?
C12 C11 C10 111.3(5) . . ?
C13 C12 C11 113.0(5) . . ?
C12 C13 C14 107.8(4) . . ?
C12 C13 C17 119.6(5) . . ?
C12 C13 C22 110.0(6) . . ?
C14 C13 C22 111.5(6) . . ?
C17 C13 C14 97.9(4) . . ?
C17 C13 C22 109.4(5) . . ?
C9 C14 C13 115.2(5) . . ?
C9 C14 C15 118.2(5) . . ?
C13 C14 C15 104.5(5) . . ?
C16 C15 C14 103.5(5) . . ?
C17 C16 C15 105.0(4) . . ?
O2 C17 C13 110.4(5) . . ?
O2 C17 C16 110.0(5) . . ?
O2 C17 C18 103.0(5) . . ?
C13 C17 C16 103.9(5) . . ?
C18 C17 C13 116.9(5) . . ?
C18 C17 C16 112.7(5) . . ?
C17 C18 C19 103.6(6) . . ?
C20 C19 C18 103.3(6) . . ?
O2 C20 C19 109.7(6) . . ?
O3 C20 O2 120.6(8) . . ?
O3 C20 C19 129.5(9) . . ?
O4 C23 S1 122.7(10) . . ?
O4 C23 C24 121.5(9) . . ?
C24 C23 S1 115.8(10) . . ?
O5 S2 O6 117.5(4) . . ?
O5 S2 N1 109.9(4) . . ?
O5 S2 C27 111.2(4) . . ?
O6 S2 N1 110.4(3) . . ?
O6 S2 C27 112.8(4) . . ?
N1 S2 C27 92.2(3) . . ?
C25 N1 S2 116.2(6) . . ?
O7 C25 N1 122.5(9) . . ?
O7 C25 C26 128.8(8) . . ?
N1 C25 C26 108.6(6) . . ?
C27 C26 C25 113.2(6) . . ?
C27 C26 C31 120.3(9) . . ?
C31 C26 C25 126.5(8) . . ?
C26 C27 S2 109.6(6) . . ?
C28 C27 S2 127.3(6) . . ?
C28 C27 C26 123.1(7) . . ?
C27 C28 C29 117.0(9) . . ?
C28 C29 C30 120.8(11) . . ?
C31 C30 C29 122.5(9) . . ?
C30 C31 C26 116.3(10) . . ?
# start Validation Reply Form
_vrf_PLAT340_mo_210304c_0m       
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01136 Ang.  
RESPONSE: This is due to the slightly disorder of C23-C31 carbon atoms
which may be resulted by the high temperature determination at 393K. 
;
# end Validation Reply Form


loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O1 0.86 1.90 2.698(9) 153.4 .
C29 H29 O4 0.93 2.46 3.141(13) 130.3 4_535

_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_mo_210304b_0m
_database_code_depnum_ccdc_archive 'CCDC 2070185'
loop_
_audit_author_name
_audit_author_address
'Zewei Chang'
;Tianjin University
China
;
_audit_update_record             
;
2021-03-14 deposited with the CCDC.	2021-09-24 downloaded from the CCDC.
;
_audit_creation_date             2021-03-09
_audit_creation_method           
; 
Olex2 1.2 
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) 
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
; 
 ? 
;
_chemical_formula_moiety         'C24 H32 O4 S, C7 H5 N O3 S, H0.5 O0.25'
_chemical_formula_sum            'C31 H37.50 N O7.25 S2'
_chemical_formula_weight         604.24
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   25.2658(18)
_cell_length_b                   6.3976(5)
_cell_length_c                   22.0858(16)
_cell_angle_alpha                90
_cell_angle_beta                 121.1380(10)
_cell_angle_gamma                90
_cell_volume                     3055.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4011
_cell_measurement_temperature    353(1)
_cell_measurement_theta_max      30.12
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.842
_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1 (Bruker,2008)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1282
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
; 
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0815
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10209
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        24.990
_diffrn_reflns_theta_max         24.990
_diffrn_reflns_theta_min         1.077
_diffrn_ambient_temperature      353(1)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.746
_reflns_Friedel_fraction_full    0.904
_reflns_Friedel_fraction_max     0.904
_reflns_number_gt                4038
_reflns_number_total             5144
_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 v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1332 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5144
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0858
_refine_ls_restrained_S_all      1.058
_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)+(0.1752P)²+5.6935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2633
_refine_ls_wR_factor_ref         0.2855
_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, All O(H) groups 
2. Restrained distances 
 H8A-O8 
 0.85 with sigma of 0.001 
 H8A-O3 
 2.5 with sigma of 0.02 
 H8A_$2-H8A 
 1.35 with sigma of 0.02 
3. Others 
 Fixed Sof: O8(0.25) H8A(0.5) 
4.a Ternary CH refined with riding coordinates: 
 C8(H8), C9(H9), C10(H10), C14(H14) 
4.b Secondary CH2 refined with riding coordinates: 
 C2(H2A,H2B), C3(H3A,H3B), C7(H7A,H7B), C11(H11A,H11B), C12(H12A,H12B), 
 C15(H15A,H15B), C16(H16A,H16B), C18(H18A,H18B), C19(H19A,H19B) 
4.c Aromatic/amide H refined with riding coordinates: 
 C5(H5), N1(H1), C28(H28), C29(H29), C30(H30), C31(H31) 
4.d Idealised Me refined as rotating group: 
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C) 
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.69872(13) 0.0249(18) 0.69624(13) 0.0648(8) Uani 1 1 d . . . . .
O1 O 0.9536(4) -0.108(2) 0.7685(5) 0.079(2) Uani 1 1 d . . . . .
O2 O 0.6477(3) 0.471(2) 0.9285(3) 0.0571(16) Uani 1 1 d . . . . .
O3 O 0.6075(4) 0.408(3) 0.9951(5) 0.095(3) Uani 1 1 d D . . . .
O4 O 0.6148(7) 0.187(3) 0.5781(6) 0.196(9) Uani 1 1 d . . . . .
C1 C 0.8586(4) 0.307(2) 0.8239(5) 0.049(2) Uani 1 1 d . . . . .
C2 C 0.9127(5) 0.170(3) 0.8780(5) 0.062(3) Uani 1 1 d . . . . .
H2A H 0.9337 0.2403 0.9234 0.074 Uiso 1 1 calc R . . . .
H2B H 0.8963 0.0392 0.8839 0.074 Uiso 1 1 calc R . . . .
C3 C 0.9591(4) 0.122(3) 0.8562(6) 0.073(3) Uani 1 1 d . . . . .
H3A H 0.9799 0.2497 0.8564 0.088 Uiso 1 1 calc R . . . .
H3B H 0.9901 0.0258 0.8898 0.088 Uiso 1 1 calc R . . . .
C4 C 0.9272(5) 0.027(3) 0.7835(6) 0.063(2) Uani 1 1 d . . . . .
C5 C 0.8676(5) 0.099(3) 0.7352(6) 0.063(3) Uani 1 1 d . . . . .
H5 H 0.8486 0.0475 0.6892 0.076 Uiso 1 1 calc R . . . .
C6 C 0.8356(4) 0.236(2) 0.7499(5) 0.052(2) Uani 1 1 d . . . . .
C7 C 0.7749(5) 0.325(3) 0.6921(5) 0.067(3) Uani 1 1 d . . . . .
H7A H 0.7634 0.2576 0.6477 0.080 Uiso 1 1 calc R . . . .
H7B H 0.7803 0.4732 0.6871 0.080 Uiso 1 1 calc R . . . .
C8 C 0.7228(4) 0.297(2) 0.7073(5) 0.053(2) Uani 1 1 d . . . . .
H8 H 0.6874 0.3807 0.6728 0.063 Uiso 1 1 calc R . . . .
C9 C 0.7430(4) 0.380(2) 0.7819(4) 0.0448(19) Uani 1 1 d . . . . .
H9 H 0.7501 0.5310 0.7821 0.054 Uiso 1 1 calc R . . . .
C10 C 0.8039(4) 0.281(2) 0.8378(4) 0.0405(17) Uani 1 1 d . . . . .
H10 H 0.7958 0.1301 0.8351 0.049 Uiso 1 1 calc R . . . .
C11 C 0.8225(4) 0.346(2) 0.9134(5) 0.051(2) Uani 1 1 d . . . . .
H11A H 0.8587 0.2665 0.9471 0.061 Uiso 1 1 calc R . . . .
H11B H 0.8336 0.4927 0.9201 0.061 Uiso 1 1 calc R . . . .
C12 C 0.7706(4) 0.309(2) 0.9282(4) 0.048(2) Uani 1 1 d . . . . .
H12A H 0.7621 0.1606 0.9260 0.058 Uiso 1 1 calc R . . . .
H12B H 0.7836 0.3575 0.9755 0.058 Uiso 1 1 calc R . . . .
C13 C 0.7118(4) 0.423(2) 0.8749(4) 0.0426(19) Uani 1 1 d . . . . .
C14 C 0.6941(4) 0.349(2) 0.8005(4) 0.0409(17) Uani 1 1 d . . . . .
H14 H 0.6879 0.1980 0.7999 0.049 Uiso 1 1 calc R . . . .
C15 C 0.6294(4) 0.444(3) 0.7516(5) 0.056(2) Uani 1 1 d . . . . .
H15A H 0.6046 0.3552 0.7109 0.068 Uiso 1 1 calc R . . . .
H15B H 0.6323 0.5821 0.7354 0.068 Uiso 1 1 calc R . . . .
C16 C 0.6015(4) 0.455(2) 0.8004(5) 0.061(2) Uani 1 1 d . . . . .
H16A H 0.5916 0.5985 0.8051 0.074 Uiso 1 1 calc R . . . .
H16B H 0.5642 0.3715 0.7810 0.074 Uiso 1 1 calc R . . . .
C17 C 0.6512(4) 0.370(2) 0.8712(5) 0.048(2) Uani 1 1 d . . . . .
C18 C 0.6404(4) 0.142(2) 0.8797(5) 0.049(2) Uani 1 1 d . . . . .
H18A H 0.6789 0.0717 0.9121 0.059 Uiso 1 1 calc R . . . .
H18B H 0.6205 0.0698 0.8345 0.059 Uiso 1 1 calc R . . . .
C19 C 0.5981(4) 0.153(3) 0.9096(5) 0.060(3) Uani 1 1 d . . . . .
H19A H 0.5550 0.1560 0.8720 0.072 Uiso 1 1 calc R . . . .
H19B H 0.6048 0.0352 0.9404 0.072 Uiso 1 1 calc R . . . .
C20 C 0.6158(4) 0.349(3) 0.9495(5) 0.063(3) Uani 1 1 d . . . . .
C21 C 0.8790(5) 0.536(3) 0.8316(7) 0.075(3) Uani 1 1 d . . . . .
H21A H 0.8887 0.5879 0.8770 0.113 Uiso 1 1 calc GR . . . .
H21B H 0.8462 0.6181 0.7950 0.113 Uiso 1 1 calc GR . . . .
H21C H 0.9149 0.5460 0.8274 0.113 Uiso 1 1 calc GR . . . .
C22 C 0.7232(5) 0.660(2) 0.8838(6) 0.061(3) Uani 1 1 d . . . . .
H22A H 0.7338 0.7004 0.9306 0.092 Uiso 1 1 calc GR . . . .
H22B H 0.6864 0.7322 0.8497 0.092 Uiso 1 1 calc GR . . . .
H22C H 0.7565 0.6953 0.8767 0.092 Uiso 1 1 calc GR . . . .
C23 C 0.6308(7) 0.034(4) 0.6125(6) 0.098(5) Uani 1 1 d . . . . .
C24 C 0.5961(8) -0.164(4) 0.5869(8) 0.115(6) Uani 1 1 d . . . . .
H24A H 0.6177 -0.2721 0.6211 0.172 Uiso 1 1 calc GR . . . .
H24B H 0.5922 -0.2015 0.5427 0.172 Uiso 1 1 calc GR . . . .
H24C H 0.5557 -0.1463 0.5803 0.172 Uiso 1 1 calc GR . . . .
S2 S 0.97867(10) -0.5456(18) 0.68446(13) 0.0591(7) Uani 1 1 d . . . . .
O5 O 1.0187(4) -0.445(2) 0.6681(6) 0.100(3) Uani 1 1 d . . . . .
O6 O 1.0044(4) -0.624(2) 0.7535(4) 0.084(3) Uani 1 1 d . . . . .
O7 O 0.8154(4) -0.373(3) 0.5939(6) 0.110(4) Uani 1 1 d . . . . .
N1 N 0.9186(4) -0.394(2) 0.6643(5) 0.068(2) Uani 1 1 d . . . . .
H1 H 0.9222 -0.2771 0.6854 0.081 Uiso 1 1 calc R . . . .
C25 C 0.8632(4) -0.467(3) 0.6120(6) 0.073(3) Uani 1 1 d . . . . .
C26 C 0.8728(5) -0.665(3) 0.5843(5) 0.066(3) Uani 1 1 d . . . . .
C27 C 0.9327(4) -0.729(2) 0.6196(5) 0.056(2) Uani 1 1 d . . . . .
C28 C 0.9503(6) -0.909(3) 0.6027(6) 0.075(3) Uani 1 1 d . . . . .
H28 H 0.9916 -0.9491 0.6278 0.090 Uiso 1 1 calc R . . . .
C29 C 0.9085(8) -1.028(3) 0.5502(7) 0.093(4) Uani 1 1 d . . . . .
H29 H 0.9202 -1.1519 0.5382 0.112 Uiso 1 1 calc R . . . .
C30 C 0.8462(8) -0.964(4) 0.5134(7) 0.103(5) Uani 1 1 d . . . . .
H30 H 0.8170 -1.0493 0.4775 0.123 Uiso 1 1 calc R . . . .
C31 C 0.8269(6) -0.782(4) 0.5281(7) 0.098(5) Uani 1 1 d . . . . .
H31 H 0.7858 -0.7389 0.5025 0.118 Uiso 1 1 calc R . . . .
O8 O 0.5000 0.191(5) 1.0000 0.162(16) Uani 0.5 2 d DS T P . .
H8A H 0.5066(16) 0.271(5) 0.9740(14) 0.243 Uiso 0.5 1 d DR . . . .


_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 C8 1.821(11) . ?
S1 C23 1.757(13) . ?
O1 C4 1.237(13) . ?
O2 C17 1.464(10) . ?
O2 C20 1.362(13) . ?
O3 C20 1.191(12) . ?
O4 C23 1.18(2) . ?
C1 C2 1.545(14) . ?
C1 C6 1.497(13) . ?
C1 C10 1.572(11) . ?
C1 C21 1.532(17) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.510(13) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.503(16) . ?
C4 C5 1.400(15) . ?
C5 H5 0.9300 . ?
C5 C6 1.340(14) . ?
C6 C7 1.510(14) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.529(13) . ?
C8 H8 0.9800 . ?
C8 C9 1.545(13) . ?
C9 H9 0.9800 . ?
C9 C10 1.527(11) . ?
C9 C14 1.504(11) . ?
C10 H10 0.9800 . ?
C10 C11 1.539(11) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.526(12) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.522(11) . ?
C13 C14 1.539(11) . ?
C13 C17 1.530(12) . ?
C13 C22 1.534(13) . ?
C14 H14 0.9800 . ?
C14 C15 1.542(11) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.562(13) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.513(13) . ?
C17 C18 1.512(14) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.522(13) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.464(17) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.47(2) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
S2 O5 1.394(9) . ?
S2 O6 1.405(9) . ?
S2 N1 1.658(8) . ?
S2 C27 1.747(10) . ?
O7 C25 1.217(14) . ?
N1 H1 0.8600 . ?
N1 C25 1.356(14) . ?
C25 C26 1.477(19) . ?
C26 C27 1.357(15) . ?
C26 C31 1.401(18) . ?
C27 C28 1.355(17) . ?
C28 H28 0.9300 . ?
C28 C29 1.334(18) . ?
C29 H29 0.9300 . ?
C29 C30 1.41(2) . ?
C30 H30 0.9300 . ?
C30 C31 1.36(3) . ?
C31 H31 0.9300 . ?
O8 H8A 0.8500(15) . ?
O8 H8A 0.8500(15) . ?

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
C23 S1 C8 100.8(7) . . ?
C20 O2 C17 110.6(7) . . ?
C2 C1 C10 107.7(7) . . ?
C6 C1 C2 111.0(8) . . ?
C6 C1 C10 107.2(7) . . ?
C6 C1 C21 109.4(9) . . ?
C21 C1 C2 110.3(9) . . ?
C21 C1 C10 111.3(8) . . ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 C1 113.1(9) . . ?
C3 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
C2 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 C2 110.3(8) . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
O1 C4 C3 120.3(10) . . ?
O1 C4 C5 122.8(10) . . ?
C5 C4 C3 116.9(9) . . ?
C4 C5 H5 117.4 . . ?
C6 C5 C4 125.2(10) . . ?
C6 C5 H5 117.4 . . ?
C1 C6 C7 117.2(8) . . ?
C5 C6 C1 121.5(9) . . ?
C5 C6 C7 121.3(9) . . ?
C6 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
C6 C7 C8 112.5(8) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
S1 C8 H8 108.0 . . ?
C7 C8 S1 110.4(8) . . ?
C7 C8 H8 108.0 . . ?
C7 C8 C9 110.3(8) . . ?
C9 C8 S1 112.0(6) . . ?
C9 C8 H8 108.0 . . ?
C8 C9 H9 107.6 . . ?
C10 C9 C8 111.0(7) . . ?
C10 C9 H9 107.6 . . ?
C14 C9 C8 112.4(7) . . ?
C14 C9 H9 107.6 . . ?
C14 C9 C10 110.5(7) . . ?
C1 C10 H10 105.7 . . ?
C9 C10 C1 114.5(7) . . ?
C9 C10 H10 105.7 . . ?
C9 C10 C11 112.4(7) . . ?
C11 C10 C1 112.0(7) . . ?
C11 C10 H10 105.7 . . ?
C10 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 C10 112.0(7) . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 C11 111.4(8) . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C12 C13 C14 107.9(6) . . ?
C12 C13 C17 118.9(8) . . ?
C12 C13 C22 109.4(8) . . ?
C17 C13 C14 98.2(6) . . ?
C17 C13 C22 110.1(7) . . ?
C22 C13 C14 111.9(8) . . ?
C9 C14 C13 115.1(7) . . ?
C9 C14 H14 106.0 . . ?
C9 C14 C15 118.8(7) . . ?
C13 C14 H14 106.0 . . ?
C13 C14 C15 104.1(7) . . ?
C15 C14 H14 106.0 . . ?
C14 C15 H15A 111.1 . . ?
C14 C15 H15B 111.1 . . ?
C14 C15 C16 103.2(7) . . ?
H15A C15 H15B 109.1 . . ?
C16 C15 H15A 111.1 . . ?
C16 C15 H15B 111.1 . . ?
C15 C16 H16A 110.6 . . ?
C15 C16 H16B 110.6 . . ?
H16A C16 H16B 108.8 . . ?
C17 C16 C15 105.6(7) . . ?
C17 C16 H16A 110.6 . . ?
C17 C16 H16B 110.6 . . ?
O2 C17 C13 111.1(7) . . ?
O2 C17 C16 110.2(7) . . ?
O2 C17 C18 103.0(7) . . ?
C16 C17 C13 104.2(7) . . ?
C18 C17 C13 116.7(7) . . ?
C18 C17 C16 111.7(8) . . ?
C17 C18 H18A 111.2 . . ?
C17 C18 H18B 111.2 . . ?
C17 C18 C19 102.7(8) . . ?
H18A C18 H18B 109.1 . . ?
C19 C18 H18A 111.2 . . ?
C19 C18 H18B 111.2 . . ?
C18 C19 H19A 111.0 . . ?
C18 C19 H19B 111.0 . . ?
H19A C19 H19B 109.0 . . ?
C20 C19 C18 103.7(8) . . ?
C20 C19 H19A 111.0 . . ?
C20 C19 H19B 111.0 . . ?
O2 C20 C19 109.6(8) . . ?
O3 C20 O2 120.3(11) . . ?
O3 C20 C19 130.1(11) . . ?
C1 C21 H21A 109.5 . . ?
C1 C21 H21B 109.5 . . ?
C1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C13 C22 H22A 109.5 . . ?
C13 C22 H22B 109.5 . . ?
C13 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O4 C23 S1 122.0(13) . . ?
O4 C23 C24 121.9(14) . . ?
C24 C23 S1 116.1(13) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O5 S2 O6 117.1(6) . . ?
O5 S2 N1 110.3(6) . . ?
O5 S2 C27 111.1(5) . . ?
O6 S2 N1 110.3(5) . . ?
O6 S2 C27 112.9(5) . . ?
N1 S2 C27 92.5(5) . . ?
S2 N1 H1 122.5 . . ?
C25 N1 S2 115.1(8) . . ?
C25 N1 H1 122.5 . . ?
O7 C25 N1 121.3(14) . . ?
O7 C25 C26 129.4(12) . . ?
N1 C25 C26 109.3(9) . . ?
C27 C26 C25 113.1(9) . . ?
C27 C26 C31 120.9(14) . . ?
C31 C26 C25 126.0(13) . . ?
C26 C27 S2 109.9(9) . . ?
C28 C27 S2 128.4(8) . . ?
C28 C27 C26 121.7(10) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.2(13) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 120.6 . . ?
C28 C29 C30 118.7(15) . . ?
C30 C29 H29 120.6 . . ?
C29 C30 H30 118.6 . . ?
C31 C30 C29 122.8(13) . . ?
C31 C30 H30 118.6 . . ?
C26 C31 H31 122.1 . . ?
C30 C31 C26 115.7(14) . . ?
C30 C31 H31 122.1 . . ?
H8A O8 H8A 0(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O1 0.86 1.91 2.703(13) 152.4 .
C29 H29 O4 0.93 2.47 3.159(18) 131.1 4_636

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C8 C9 C10 69.8(8) . . . . ?
S1 C8 C9 C14 -54.5(9) . . . . ?
O1 C4 C5 C6 175.9(11) . . . . ?
O2 C17 C18 C19 30.9(8) . . . . ?
C1 C2 C3 C4 -54.4(14) . . . . ?
C1 C6 C7 C8 -53.7(14) . . . . ?
C1 C10 C11 C12 -177.0(8) . . . . ?
C2 C1 C6 C5 -12.6(13) . . . . ?
C2 C1 C6 C7 168.0(9) . . . . ?
C2 C1 C10 C9 -171.2(8) . . . . ?
C2 C1 C10 C11 59.3(10) . . . . ?
C2 C3 C4 O1 -145.3(11) . . . . ?
C2 C3 C4 C5 34.8(15) . . . . ?
C3 C4 C5 C6 -4.2(16) . . . . ?
C4 C5 C6 C1 -7.5(16) . . . . ?
C4 C5 C6 C7 171.9(10) . . . . ?
C5 C6 C7 C8 126.9(11) . . . . ?
C6 C1 C2 C3 43.5(13) . . . . ?
C6 C1 C10 C9 -51.7(10) . . . . ?
C6 C1 C10 C11 178.8(8) . . . . ?
C6 C7 C8 S1 -72.4(11) . . . . ?
C6 C7 C8 C9 52.0(13) . . . . ?
C7 C8 C9 C10 -53.6(10) . . . . ?
C7 C8 C9 C14 -178.0(8) . . . . ?
C8 S1 C23 O4 5(2) . . . . ?
C8 S1 C23 C24 -177.2(12) . . . . ?
C8 C9 C10 C1 55.5(10) . . . . ?
C8 C9 C10 C11 -175.2(8) . . . . ?
C8 C9 C14 C13 178.5(7) . . . . ?
C8 C9 C14 C15 -57.1(11) . . . . ?
C9 C10 C11 C12 52.4(10) . . . . ?
C9 C14 C15 C16 -159.3(8) . . . . ?
C10 C1 C2 C3 160.5(9) . . . . ?
C10 C1 C6 C5 -129.9(10) . . . . ?
C10 C1 C6 C7 50.7(11) . . . . ?
C10 C9 C14 C13 53.9(9) . . . . ?
C10 C9 C14 C15 178.3(8) . . . . ?
C10 C11 C12 C13 -56.6(10) . . . . ?
C11 C12 C13 C14 56.8(10) . . . . ?
C11 C12 C13 C17 167.2(8) . . . . ?
C11 C12 C13 C22 -65.1(10) . . . . ?
C12 C13 C14 C9 -57.2(10) . . . . ?
C12 C13 C14 C15 171.1(8) . . . . ?
C12 C13 C17 O2 78.8(9) . . . . ?
C12 C13 C17 C16 -162.5(8) . . . . ?
C12 C13 C17 C18 -38.8(11) . . . . ?
C13 C14 C15 C16 -29.8(10) . . . . ?
C13 C17 C18 C19 152.9(7) . . . . ?
C14 C9 C10 C1 -179.1(7) . . . . ?
C14 C9 C10 C11 -49.8(10) . . . . ?
C14 C13 C17 O2 -165.5(7) . . . . ?
C14 C13 C17 C16 -46.8(8) . . . . ?
C14 C13 C17 C18 76.9(9) . . . . ?
C14 C15 C16 C17 0.3(11) . . . . ?
C15 C16 C17 O2 148.7(8) . . . . ?
C15 C16 C17 C13 29.4(10) . . . . ?
C15 C16 C17 C18 -97.4(9) . . . . ?
C16 C17 C18 C19 -87.4(8) . . . . ?
C17 O2 C20 O3 -179.0(10) . . . . ?
C17 O2 C20 C19 2.5(11) . . . . ?
C17 C13 C14 C9 178.8(7) . . . . ?
C17 C13 C14 C15 47.1(8) . . . . ?
C17 C18 C19 C20 -29.8(10) . . . . ?
C18 C19 C20 O2 17.6(11) . . . . ?
C18 C19 C20 O3 -160.6(12) . . . . ?
C20 O2 C17 C13 -147.3(8) . . . . ?
C20 O2 C17 C16 97.7(9) . . . . ?
C20 O2 C17 C18 -21.6(9) . . . . ?
C21 C1 C2 C3 -77.9(12) . . . . ?
C21 C1 C6 C5 109.3(11) . . . . ?
C21 C1 C6 C7 -70.1(11) . . . . ?
C21 C1 C10 C9 67.9(10) . . . . ?
C21 C1 C10 C11 -61.6(11) . . . . ?
C22 C13 C14 C9 63.2(9) . . . . ?
C22 C13 C14 C15 -68.6(9) . . . . ?
C22 C13 C17 O2 -48.5(10) . . . . ?
C22 C13 C17 C16 70.2(10) . . . . ?
C22 C13 C17 C18 -166.1(8) . . . . ?
C23 S1 C8 C7 -101.5(8) . . . . ?
C23 S1 C8 C9 135.1(8) . . . . ?
S2 N1 C25 O7 177.8(10) . . . . ?
S2 N1 C25 C26 -2.7(12) . . . . ?
S2 C27 C28 C29 -178.7(10) . . . . ?
O5 S2 N1 C25 114.9(9) . . . . ?
O5 S2 C27 C26 -112.2(9) . . . . ?
O5 S2 C27 C28 66.7(12) . . . . ?
O6 S2 N1 C25 -114.2(9) . . . . ?
O6 S2 C27 C26 113.9(8) . . . . ?
O6 S2 C27 C28 -67.2(12) . . . . ?
O7 C25 C26 C27 -177.3(12) . . . . ?
O7 C25 C26 C31 2(2) . . . . ?
N1 S2 C27 C26 0.7(8) . . . . ?
N1 S2 C27 C28 179.6(11) . . . . ?
N1 C25 C26 C27 3.3(13) . . . . ?
N1 C25 C26 C31 -177.2(11) . . . . ?
C25 C26 C27 S2 -2.3(11) . . . . ?
C25 C26 C27 C28 178.7(10) . . . . ?
C25 C26 C31 C30 -177.6(12) . . . . ?
C26 C27 C28 C29 0.1(18) . . . . ?
C27 S2 N1 C25 1.3(9) . . . . ?
C27 C26 C31 C30 1.9(18) . . . . ?
C27 C28 C29 C30 0(2) . . . . ?
C28 C29 C30 C31 1(2) . . . . ?
C29 C30 C31 C26 -2(2) . . . . ?
C31 C26 C27 S2 178.1(9) . . . . ?
C31 C26 C27 C28 -0.9(17) . . . . ?

# end Validation Reply Form 
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form 
_vrf_PLAT340_mo_210304b_0m       
; 
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01815 Ang. 
RESPONSE: This is due to the slightly disorder of some carbon atoms 
which may be resulted by the high temperature determination at 353K. 
;
