# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2022

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

data_805-3b
_database_code_depnum_ccdc_archive 'CCDC 2163649'
loop_
_audit_author_name
_audit_author_address
'Zhi Zhou'
;Guangzhou Medical University
China
;
_audit_update_record             
;
2022-03-31 deposited with the CCDC.	2022-07-21 downloaded from the CCDC.
;
_audit_creation_date             2021-07-14
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H23 N O4 S'
_chemical_formula_sum            'C20 H23 N O4 S'
_chemical_formula_weight         373.45
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.1418(19)
_cell_length_b                   11.1056(12)
_cell_length_c                   20.762(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.211(11)
_cell_angle_gamma                90
_cell_volume                     4413.7(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5247
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      26.7640
_cell_measurement_theta_min      2.6870
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0947
_diffrn_reflns_av_unetI/netI     0.0922
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25767
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.962
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00 -11.00   1.00    7.00    --   11.90 -77.00 -60.00   52
  2  ω     -2.00  44.00   1.00    7.00    --   11.90 -77.00 -60.00   46
  3  ω     -3.00  53.00   1.00    7.00    --   11.90  57.00  90.00   56
  4  ω     -7.00  20.00   1.00    7.00    --  -11.27 -99.00-180.00   27
  5  ω    -20.00  47.00   1.00    7.00    --   11.90 -99.00   0.00   67
  6  ω      3.00  28.00   1.00    7.00    --   11.90 -99.00 -30.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0278758000
_diffrn_orient_matrix_UB_12      -0.0076370000
_diffrn_orient_matrix_UB_13      -0.0220630000
_diffrn_orient_matrix_UB_21      0.0243943000
_diffrn_orient_matrix_UB_22      0.0065422000
_diffrn_orient_matrix_UB_23      0.0255783000
_diffrn_orient_matrix_UB_31      -0.0008546000
_diffrn_orient_matrix_UB_32      -0.0630601000
_diffrn_orient_matrix_UB_33      0.0051057000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5511
_reflns_number_total             7719
_reflns_odcompleteness_completeness 98.55
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         7719
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.0950
_refine_ls_restrained_S_all      1.076
_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)+(0.1310P)²+7.8050P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2462
_refine_ls_wR_factor_ref         0.2662
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 N2-H2
 0.87 with sigma of 0.01
 C16-C15
 1.41 with sigma of 0.01
 C16-H16C
 0.8 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3A), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13),
 C14(H14), C22(H22), C23(H23), C25(H25), C26(H26), C27(H27), C30(H30), C31(H31),
  C32(H32), C33(H33)
3.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C)
3.c Idealised tetrahedral OH refined as rotating group:
 O3(H3), O8(H8)
;
_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 0.14934(6) 0.51614(10) 0.47396(6) 0.0297(3) Uani 1 1 d . . . . .
O1 O 0.15869(19) 0.4736(3) 0.53884(17) 0.0379(9) Uani 1 1 d . . . . .
O2 O 0.08542(17) 0.4864(3) 0.4403(2) 0.0417(9) Uani 1 1 d . . . . .
O3 O 0.2038(2) 0.9152(3) 0.5719(2) 0.0477(10) Uani 1 1 d . . . . .
H3 H 0.175504 0.863434 0.582297 0.072 Uiso 1 1 calc R U . . .
O4 O 0.13576(17) 0.7226(3) 0.62317(18) 0.0358(8) Uani 1 1 d . . . . .
N1 N 0.0460(2) 0.6602(4) 0.5613(2) 0.0322(10) Uani 1 1 d . . . . .
H1 H 0.015(3) 0.617(5) 0.561(2) 0.027(15) Uiso 1 1 d . . . . .
C1 C 0.2203(2) 0.4625(4) 0.4282(2) 0.0282(10) Uani 1 1 d . . . . .
C2 C 0.2145(3) 0.4496(5) 0.3618(3) 0.0391(13) Uani 1 1 d . . . . .
H2A H 0.172451 0.465750 0.340994 0.047 Uiso 1 1 calc R U . . .
C3 C 0.2712(3) 0.4130(5) 0.3274(3) 0.0481(15) Uani 1 1 d . . . . .
H3A H 0.267578 0.405577 0.282907 0.058 Uiso 1 1 calc R U . . .
C4 C 0.3348(3) 0.3863(4) 0.3577(3) 0.0357(12) Uani 1 1 d . . . . .
C5 C 0.3389(3) 0.3989(4) 0.4238(3) 0.0354(12) Uani 1 1 d . . . . .
H5 H 0.380813 0.382142 0.444775 0.042 Uiso 1 1 calc R U . . .
C6 C 0.2825(3) 0.4355(4) 0.4590(2) 0.0331(11) Uani 1 1 d . . . . .
H6 H 0.286033 0.442252 0.503518 0.040 Uiso 1 1 calc R U . . .
C7 C 0.1626(3) 0.6745(4) 0.4685(2) 0.0300(11) Uani 1 1 d . . . . .
H7 H 0.205200 0.696456 0.450518 0.036 Uiso 1 1 calc R U . . .
C8 C 0.1224(2) 0.7677(4) 0.4855(2) 0.0276(10) Uani 1 1 d . . . . .
C9 C 0.1493(2) 0.8896(4) 0.4676(2) 0.0277(11) Uani 1 1 d . . . . .
C10 C 0.1883(2) 0.9558(4) 0.5120(3) 0.0342(12) Uani 1 1 d . . . . .
C11 C 0.2141(3) 1.0696(5) 0.4946(3) 0.0451(15) Uani 1 1 d . . . . .
H11 H 0.239997 1.114489 0.523952 0.054 Uiso 1 1 calc R U . . .
C12 C 0.2007(3) 1.1151(5) 0.4331(3) 0.0505(16) Uani 1 1 d . . . . .
H12 H 0.217342 1.190796 0.421774 0.061 Uiso 1 1 calc R U . . .
C13 C 0.1636(3) 1.0499(5) 0.3898(3) 0.0433(14) Uani 1 1 d . . . . .
H13 H 0.155789 1.080115 0.348642 0.052 Uiso 1 1 calc R U . . .
C14 C 0.1370(2) 0.9376(4) 0.4068(3) 0.0339(11) Uani 1 1 d . . . . .
H14 H 0.110710 0.894222 0.377106 0.041 Uiso 1 1 calc R U . . .
C15 C 0.0490(2) 0.7640(4) 0.5169(3) 0.0329(12) Uani 1 1 d D . . . .
C16 C 0.0316(3) 0.8772(4) 0.5525(3) 0.0393(13) Uani 1 1 d D . . . .
H16A H 0.065139 0.889883 0.586308 0.059 Uiso 1 1 calc R U . . .
H16B H -0.014262 0.870220 0.570813 0.059 Uiso 1 1 calc R U . . .
H16C H 0.032564 0.944177 0.523303 0.059 Uiso 1 1 calc DR U . . .
C17 C -0.0041(3) 0.7429(5) 0.4631(3) 0.0434(14) Uani 1 1 d . . . . .
H17A H 0.003633 0.665119 0.444226 0.065 Uiso 1 1 calc R U . . .
H17B H 0.001152 0.803926 0.430680 0.065 Uiso 1 1 calc R U . . .
H17C H -0.050481 0.746412 0.480391 0.065 Uiso 1 1 calc R U . . .
C18 C 0.0876(3) 0.6504(4) 0.6124(2) 0.0314(11) Uani 1 1 d . . . . .
C19 C 0.0735(3) 0.5481(5) 0.6568(3) 0.0445(14) Uani 1 1 d . . . . .
H19A H 0.113951 0.533466 0.683088 0.067 Uiso 1 1 calc R U . . .
H19B H 0.062919 0.477263 0.632085 0.067 Uiso 1 1 calc R U . . .
H19C H 0.034481 0.567538 0.683776 0.067 Uiso 1 1 calc R U . . .
C20 C 0.3991(3) 0.3513(6) 0.3191(3) 0.0581(18) Uani 1 1 d . . . . .
H20A H 0.418843 0.421820 0.299625 0.087 Uiso 1 1 calc R U . . .
H20B H 0.386075 0.294882 0.286159 0.087 Uiso 1 1 calc R U . . .
H20C H 0.433010 0.314971 0.347255 0.087 Uiso 1 1 calc R U . . .
S2 S 0.45193(6) 0.75867(10) 0.49795(6) 0.0266(3) Uani 1 1 d . . . . .
O5 O 0.44498(18) 0.8822(3) 0.51958(16) 0.0357(8) Uani 1 1 d . . . . .
O6 O 0.52157(16) 0.7105(3) 0.49178(17) 0.0370(9) Uani 1 1 d . . . . .
O7 O 0.54412(18) 0.7764(3) 0.33073(17) 0.0364(8) Uani 1 1 d . . . . .
O8 O 0.4445(2) 0.6610(4) 0.2645(2) 0.0527(11) Uani 1 1 d . . . . .
H8 H 0.468464 0.705661 0.287057 0.079 Uiso 1 1 calc R U . . .
N2 N 0.5037(2) 0.9329(4) 0.3896(2) 0.0282(9) Uani 1 1 d D . . . .
H2 H 0.515(3) 0.991(3) 0.415(2) 0.038(15) Uiso 1 1 d D . . . .
C21 C 0.4046(2) 0.6660(4) 0.5510(2) 0.0244(10) Uani 1 1 d . . . . .
C22 C 0.3378(3) 0.7014(4) 0.5697(2) 0.0327(11) Uani 1 1 d . . . . .
H22 H 0.318962 0.773724 0.555306 0.039 Uiso 1 1 calc R U . . .
C23 C 0.3005(3) 0.6274(4) 0.6097(2) 0.0326(11) Uani 1 1 d . . . . .
H23 H 0.255681 0.650028 0.621830 0.039 Uiso 1 1 calc R U . . .
C24 C 0.3279(3) 0.5192(5) 0.6327(2) 0.0327(11) Uani 1 1 d . . . . .
C25 C 0.3944(3) 0.4866(4) 0.6140(2) 0.0318(11) Uani 1 1 d . . . . .
H25 H 0.413849 0.415499 0.629478 0.038 Uiso 1 1 calc R U . . .
C26 C 0.4324(2) 0.5581(4) 0.5725(2) 0.0294(11) Uani 1 1 d . . . . .
H26 H 0.476542 0.533881 0.559097 0.035 Uiso 1 1 calc R U . . .
C27 C 0.4051(2) 0.7372(4) 0.4254(2) 0.0240(10) Uani 1 1 d . . . . .
H27 H 0.380779 0.664841 0.423011 0.029 Uiso 1 1 calc R U . . .
C28 C 0.3987(2) 0.8075(4) 0.3732(2) 0.0252(10) Uani 1 1 d . . . . .
C29 C 0.3508(3) 0.7604(4) 0.3219(2) 0.0306(11) Uani 1 1 d . . . . .
C30 C 0.2801(3) 0.7860(5) 0.3253(3) 0.0385(12) Uani 1 1 d . . . . .
H30 H 0.263047 0.832974 0.358865 0.046 Uiso 1 1 calc R U . . .
C31 C 0.2341(3) 0.7415(5) 0.2785(3) 0.0508(15) Uani 1 1 d . . . . .
H31 H 0.186723 0.759024 0.280964 0.061 Uiso 1 1 calc R U . . .
C32 C 0.2589(3) 0.6722(6) 0.2293(3) 0.0539(17) Uani 1 1 d . . . . .
H32 H 0.228211 0.642283 0.198380 0.065 Uiso 1 1 calc R U . . .
C33 C 0.3296(3) 0.6465(5) 0.2254(3) 0.0474(14) Uani 1 1 d . . . . .
H33 H 0.346023 0.598588 0.192029 0.057 Uiso 1 1 calc R U . . .
C34 C 0.3759(3) 0.6913(5) 0.2708(3) 0.0391(13) Uani 1 1 d . . . . .
C35 C 0.4323(2) 0.9311(4) 0.3626(2) 0.0253(10) Uani 1 1 d . . . . .
C36 C 0.4347(3) 0.9661(5) 0.2916(2) 0.0334(11) Uani 1 1 d . . . . .
H36A H 0.456306 1.043632 0.287222 0.050 Uiso 1 1 calc R U . . .
H36B H 0.388032 0.969199 0.274579 0.050 Uiso 1 1 calc R U . . .
H36C H 0.461286 0.907304 0.268197 0.050 Uiso 1 1 calc R U . . .
C37 C 0.3884(3) 1.0265(4) 0.3988(3) 0.0346(12) Uani 1 1 d . . . . .
H37A H 0.384265 1.003794 0.443217 0.052 Uiso 1 1 calc R U . . .
H37B H 0.342699 1.031238 0.379695 0.052 Uiso 1 1 calc R U . . .
H37C H 0.410910 1.103488 0.395831 0.052 Uiso 1 1 calc R U . . .
C38 C 0.5540(2) 0.8582(4) 0.3710(2) 0.0290(11) Uani 1 1 d . . . . .
C39 C 0.6245(3) 0.8766(5) 0.4013(3) 0.0424(13) Uani 1 1 d . . . . .
H39A H 0.634890 0.810049 0.429286 0.064 Uiso 1 1 calc R U . . .
H39B H 0.624354 0.949891 0.425845 0.064 Uiso 1 1 calc R U . . .
H39C H 0.659281 0.881554 0.368274 0.064 Uiso 1 1 calc R U . . .
C40 C 0.2852(3) 0.4399(6) 0.6757(3) 0.0540(16) Uani 1 1 d . . . . .
H40A H 0.247217 0.405751 0.651531 0.081 Uiso 1 1 calc R U . . .
H40B H 0.266909 0.486734 0.710717 0.081 Uiso 1 1 calc R U . . .
H40C H 0.314009 0.376457 0.692545 0.081 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.438(4) . ?
S1 O2 1.445(4) . ?
S1 C1 1.763(5) . ?
S1 C7 1.781(5) . ?
O3 H3 0.8200 . ?
O3 C10 1.354(7) . ?
O4 C18 1.241(6) . ?
N1 H1 0.77(5) . ?
N1 C15 1.477(6) . ?
N1 C18 1.328(7) . ?
C1 C2 1.391(7) . ?
C1 C6 1.383(7) . ?
C2 H2A 0.9300 . ?
C2 C3 1.363(8) . ?
C3 H3A 0.9300 . ?
C3 C4 1.400(8) . ?
C4 C5 1.382(8) . ?
C4 C20 1.521(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.367(7) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.338(7) . ?
C8 C9 1.496(6) . ?
C8 C15 1.551(6) . ?
C9 C10 1.393(7) . ?
C9 C14 1.388(7) . ?
C10 C11 1.404(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.396(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.353(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.392(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.497(6) . ?
C15 C17 1.527(7) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.488(7) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
S2 O5 1.450(3) . ?
S2 O6 1.443(3) . ?
S2 C21 1.762(5) . ?
S2 C27 1.766(5) . ?
O7 C38 1.249(6) . ?
O8 H8 0.8200 . ?
O8 C34 1.363(7) . ?
N2 H2 0.867(10) . ?
N2 C35 1.474(6) . ?
N2 C38 1.328(6) . ?
C21 C22 1.393(7) . ?
C21 C26 1.385(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.371(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.395(7) . ?
C24 C25 1.381(7) . ?
C24 C40 1.500(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.380(7) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.341(6) . ?
C28 C29 1.498(7) . ?
C28 C35 1.532(6) . ?
C29 C30 1.385(7) . ?
C29 C34 1.397(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.398(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.365(9) . ?
C32 H32 0.9300 . ?
C32 C33 1.386(9) . ?
C33 H33 0.9300 . ?
C33 C34 1.384(8) . ?
C35 C36 1.526(7) . ?
C35 C37 1.549(7) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.501(7) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 O2 118.7(2) . . ?
O1 S1 C1 107.5(2) . . ?
O1 S1 C7 111.5(2) . . ?
O2 S1 C1 108.3(2) . . ?
O2 S1 C7 108.4(2) . . ?
C1 S1 C7 100.9(2) . . ?
C10 O3 H3 109.5 . . ?
C15 N1 H1 121(4) . . ?
C18 N1 H1 115(4) . . ?
C18 N1 C15 122.5(4) . . ?
C2 C1 S1 120.8(4) . . ?
C6 C1 S1 119.2(4) . . ?
C6 C1 C2 120.0(5) . . ?
C1 C2 H2A 120.3 . . ?
C3 C2 C1 119.3(5) . . ?
C3 C2 H2A 120.3 . . ?
C2 C3 H3A 119.3 . . ?
C2 C3 C4 121.4(5) . . ?
C4 C3 H3A 119.3 . . ?
C3 C4 C20 121.4(5) . . ?
C5 C4 C3 118.1(5) . . ?
C5 C4 C20 120.4(5) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.3(5) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 H6 120.1 . . ?
C5 C6 C1 119.9(5) . . ?
C5 C6 H6 120.1 . . ?
S1 C7 H7 114.2 . . ?
C8 C7 S1 131.6(4) . . ?
C8 C7 H7 114.2 . . ?
C7 C8 C9 115.8(4) . . ?
C7 C8 C15 127.9(4) . . ?
C9 C8 C15 116.2(4) . . ?
C10 C9 C8 119.8(5) . . ?
C14 C9 C8 121.1(5) . . ?
C14 C9 C10 119.1(4) . . ?
O3 C10 C9 123.2(4) . . ?
O3 C10 C11 117.3(5) . . ?
C9 C10 C11 119.5(5) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.8(6) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.5(5) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.1(6) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 C13 120.9(5) . . ?
C9 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
N1 C15 C8 108.7(4) . . ?
N1 C15 C16 109.8(4) . . ?
N1 C15 C17 108.0(4) . . ?
C16 C15 C8 113.0(4) . . ?
C16 C15 C17 110.0(4) . . ?
C17 C15 C8 107.3(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O4 C18 N1 122.2(5) . . ?
O4 C18 C19 121.2(5) . . ?
N1 C18 C19 116.6(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C4 C20 H20A 109.5 . . ?
C4 C20 H20B 109.5 . . ?
C4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O5 S2 C21 108.1(2) . . ?
O5 S2 C27 110.2(2) . . ?
O6 S2 O5 117.7(2) . . ?
O6 S2 C21 108.5(2) . . ?
O6 S2 C27 109.9(2) . . ?
C21 S2 C27 101.2(2) . . ?
C34 O8 H8 109.5 . . ?
C35 N2 H2 119(4) . . ?
C38 N2 H2 117(4) . . ?
C38 N2 C35 123.6(4) . . ?
C22 C21 S2 119.0(4) . . ?
C26 C21 S2 120.6(4) . . ?
C26 C21 C22 120.4(4) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.7(5) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 119.1 . . ?
C22 C23 C24 121.9(5) . . ?
C24 C23 H23 119.1 . . ?
C23 C24 C40 120.3(5) . . ?
C25 C24 C23 118.4(5) . . ?
C25 C24 C40 121.3(5) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 120.9(5) . . ?
C26 C25 H25 119.5 . . ?
C21 C26 H26 120.2 . . ?
C25 C26 C21 119.7(4) . . ?
C25 C26 H26 120.2 . . ?
S2 C27 H27 114.5 . . ?
C28 C27 S2 130.9(4) . . ?
C28 C27 H27 114.5 . . ?
C27 C28 C29 115.2(4) . . ?
C27 C28 C35 126.9(4) . . ?
C29 C28 C35 117.8(4) . . ?
C30 C29 C28 119.3(4) . . ?
C30 C29 C34 119.4(5) . . ?
C34 C29 C28 121.4(4) . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.3(5) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.1(6) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.1(6) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.6(6) . . ?
C34 C33 H33 119.7 . . ?
O8 C34 C29 122.9(5) . . ?
O8 C34 C33 117.5(5) . . ?
C33 C34 C29 119.6(5) . . ?
N2 C35 C28 110.2(4) . . ?
N2 C35 C36 109.4(4) . . ?
N2 C35 C37 108.1(4) . . ?
C28 C35 C37 108.3(4) . . ?
C36 C35 C28 112.4(4) . . ?
C36 C35 C37 108.2(4) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O7 C38 N2 122.7(4) . . ?
O7 C38 C39 120.8(4) . . ?
N2 C38 C39 116.5(5) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C24 C40 H40A 109.5 . . ?
C24 C40 H40B 109.5 . . ?
C24 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C2 C3 177.1(4) . . . . ?
S1 C1 C6 C5 -177.1(4) . . . . ?
S1 C7 C8 C9 -174.6(4) . . . . ?
S1 C7 C8 C15 0.4(9) . . . . ?
O1 S1 C1 C2 156.3(4) . . . . ?
O1 S1 C1 C6 -25.0(4) . . . . ?
O1 S1 C7 C8 -76.0(6) . . . . ?
O2 S1 C1 C2 26.9(5) . . . . ?
O2 S1 C1 C6 -154.4(4) . . . . ?
O2 S1 C7 C8 56.5(6) . . . . ?
O3 C10 C11 C12 179.0(5) . . . . ?
C1 S1 C7 C8 170.1(5) . . . . ?
C1 C2 C3 C4 1.0(9) . . . . ?
C2 C1 C6 C5 1.6(7) . . . . ?
C2 C3 C4 C5 -0.4(8) . . . . ?
C2 C3 C4 C20 -177.0(5) . . . . ?
C3 C4 C5 C6 0.4(8) . . . . ?
C4 C5 C6 C1 -1.0(7) . . . . ?
C6 C1 C2 C3 -1.6(8) . . . . ?
C7 S1 C1 C2 -86.8(4) . . . . ?
C7 S1 C1 C6 91.9(4) . . . . ?
C7 C8 C9 C10 -94.3(6) . . . . ?
C7 C8 C9 C14 84.6(6) . . . . ?
C7 C8 C15 N1 35.2(7) . . . . ?
C7 C8 C15 C16 157.3(5) . . . . ?
C7 C8 C15 C17 -81.4(6) . . . . ?
C8 C9 C10 O3 0.1(7) . . . . ?
C8 C9 C10 C11 179.3(4) . . . . ?
C8 C9 C14 C13 -178.5(4) . . . . ?
C9 C8 C15 N1 -149.8(4) . . . . ?
C9 C8 C15 C16 -27.7(6) . . . . ?
C9 C8 C15 C17 93.6(5) . . . . ?
C9 C10 C11 C12 -0.3(7) . . . . ?
C10 C9 C14 C13 0.5(7) . . . . ?
C10 C11 C12 C13 -0.6(8) . . . . ?
C11 C12 C13 C14 1.5(8) . . . . ?
C12 C13 C14 C9 -1.4(8) . . . . ?
C14 C9 C10 O3 -178.9(4) . . . . ?
C14 C9 C10 C11 0.3(7) . . . . ?
C15 N1 C18 O4 -6.3(7) . . . . ?
C15 N1 C18 C19 173.4(4) . . . . ?
C15 C8 C9 C10 90.0(5) . . . . ?
C15 C8 C9 C14 -91.0(6) . . . . ?
C18 N1 C15 C8 62.0(6) . . . . ?
C18 N1 C15 C16 -62.0(6) . . . . ?
C18 N1 C15 C17 178.1(4) . . . . ?
C20 C4 C5 C6 177.1(5) . . . . ?
S2 C21 C22 C23 178.3(4) . . . . ?
S2 C21 C26 C25 -179.8(4) . . . . ?
S2 C27 C28 C29 -176.9(4) . . . . ?
S2 C27 C28 C35 0.1(7) . . . . ?
O5 S2 C21 C22 44.9(4) . . . . ?
O5 S2 C21 C26 -136.8(4) . . . . ?
O5 S2 C27 C28 41.0(5) . . . . ?
O6 S2 C21 C22 173.6(4) . . . . ?
O6 S2 C21 C26 -8.2(4) . . . . ?
O6 S2 C27 C28 -90.2(5) . . . . ?
C21 S2 C27 C28 155.2(4) . . . . ?
C21 C22 C23 C24 0.9(7) . . . . ?
C22 C21 C26 C25 -1.6(7) . . . . ?
C22 C23 C24 C25 -0.3(7) . . . . ?
C22 C23 C24 C40 -179.2(5) . . . . ?
C23 C24 C25 C26 -1.2(7) . . . . ?
C24 C25 C26 C21 2.2(7) . . . . ?
C26 C21 C22 C23 0.1(7) . . . . ?
C27 S2 C21 C22 -70.8(4) . . . . ?
C27 S2 C21 C26 107.4(4) . . . . ?
C27 C28 C29 C30 86.8(5) . . . . ?
C27 C28 C29 C34 -93.1(5) . . . . ?
C27 C28 C35 N2 38.3(6) . . . . ?
C27 C28 C35 C36 160.7(4) . . . . ?
C27 C28 C35 C37 -79.8(5) . . . . ?
C28 C29 C30 C31 -179.0(5) . . . . ?
C28 C29 C34 O8 0.8(8) . . . . ?
C28 C29 C34 C33 178.1(5) . . . . ?
C29 C28 C35 N2 -144.8(4) . . . . ?
C29 C28 C35 C36 -22.4(5) . . . . ?
C29 C28 C35 C37 97.1(5) . . . . ?
C29 C30 C31 C32 0.2(8) . . . . ?
C30 C29 C34 O8 -179.1(5) . . . . ?
C30 C29 C34 C33 -1.9(8) . . . . ?
C30 C31 C32 C33 -0.3(9) . . . . ?
C31 C32 C33 C34 -0.6(9) . . . . ?
C32 C33 C34 O8 179.1(5) . . . . ?
C32 C33 C34 C29 1.7(8) . . . . ?
C34 C29 C30 C31 1.0(8) . . . . ?
C35 N2 C38 O7 -3.0(7) . . . . ?
C35 N2 C38 C39 177.2(4) . . . . ?
C35 C28 C29 C30 -90.5(5) . . . . ?
C35 C28 C29 C34 89.6(5) . . . . ?
C38 N2 C35 C28 58.9(6) . . . . ?
C38 N2 C35 C36 -65.2(6) . . . . ?
C38 N2 C35 C37 177.1(4) . . . . ?
C40 C24 C25 C26 177.7(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.396 0.250 387.0 116.7 ?
2 0.000 -0.974 0.750 387.0 116.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2021-07-14
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.856
_oxdiff_exptl_absorpt_empirical_full_min 0.465
