# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_a_a
_database_code_depnum_ccdc_archive 'CCDC 2175117'
loop_
_audit_author_name
_audit_author_address
'Julia Voronina'
;Institute of General and Inorganic Chemistry RAS
Russia
;
_audit_update_record             
;
2022-05-26 deposited with the CCDC.	2022-08-25 downloaded from the CCDC.
;
_audit_creation_date             2022-05-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H19 N O3 S'
_chemical_formula_sum            'C14 H19 N O3 S'
_chemical_formula_weight         281.36
_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.4021(2)
_cell_length_b                   23.2039(6)
_cell_length_c                   8.3106(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.9000(10)
_cell_angle_gamma                90
_cell_volume                     1385.61(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8047
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.67
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.970
_exptl_absorpt_coefficient_mu    0.237
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0751 before and 0.0506 after correction.
The Ratio of minimum to maximum transmission is 0.8884.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prizm
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.13
_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  0.0316
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13417
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.673
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2532
_reflns_number_total             2714
_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 V8.35A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.35A (?, 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    ?
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2714
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0505
_refine_ls_restrained_S_all      1.102
_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)+(0.0459P)²+2.2401P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1211
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C13(H13A,H13B)
2.c Me refined with riding coordinates:
 C12(H12A,H12B,H12C), C15(H15A,H15B,H15C)
2.d Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C10(H10), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.72593(8) 0.32175(2) 0.34913(7) 0.01444(17) Uani 1 1 d . . . . .
O1 O 0.8038(2) 0.26717(7) 0.3186(2) 0.0190(4) Uani 1 1 d . . . . .
O2 O 0.8065(2) 0.35314(7) 0.4983(2) 0.0209(4) Uani 1 1 d . . . . .
O3 O 0.2690(3) 0.44200(8) 0.5806(2) 0.0324(5) Uani 1 1 d . . . . .
N1 N 0.5093(3) 0.30952(8) 0.3486(2) 0.0154(4) Uani 1 1 d . . . . .
C2 C 0.3954(3) 0.35754(10) 0.3926(3) 0.0156(5) Uani 1 1 d . . . . .
H2 H 0.4677 0.3944 0.4069 0.019 Uiso 1 1 calc R U . . .
C3 C 0.2304(3) 0.36124(11) 0.2410(3) 0.0203(5) Uani 1 1 d . . . . .
H3A H 0.2604 0.3858 0.1536 0.024 Uiso 1 1 calc R U . . .
H3B H 0.1185 0.3768 0.2715 0.024 Uiso 1 1 calc R U . . .
C4 C 0.2012(3) 0.29836(11) 0.1839(3) 0.0221(5) Uani 1 1 d . . . . .
H4A H 0.1337 0.2765 0.2535 0.026 Uiso 1 1 calc R U . . .
H4B H 0.1309 0.2960 0.0666 0.026 Uiso 1 1 calc R U . . .
C5 C 0.3990(3) 0.27577(10) 0.2057(3) 0.0198(5) Uani 1 1 d . . . . .
H5A H 0.4054 0.2340 0.2306 0.024 Uiso 1 1 calc R U . . .
H5B H 0.4446 0.2826 0.1047 0.024 Uiso 1 1 calc R U . . .
C6 C 0.7304(3) 0.36692(10) 0.1787(3) 0.0148(5) Uani 1 1 d . . . . .
C7 C 0.7416(3) 0.34217(10) 0.0283(3) 0.0162(5) Uani 1 1 d . . . . .
H7 H 0.7469 0.3015 0.0176 0.019 Uiso 1 1 calc R U . . .
C8 C 0.7449(3) 0.37768(10) -0.1059(3) 0.0179(5) Uani 1 1 d . . . . .
H8 H 0.7536 0.3609 -0.2080 0.021 Uiso 1 1 calc R U . . .
C9 C 0.7358(3) 0.43749(10) -0.0931(3) 0.0208(5) Uani 1 1 d . . . . .
C10 C 0.7247(4) 0.46078(11) 0.0591(3) 0.0247(6) Uani 1 1 d . . . . .
H10 H 0.7181 0.5015 0.0695 0.030 Uiso 1 1 calc R U . . .
C11 C 0.7228(3) 0.42665(10) 0.1952(3) 0.0200(5) Uani 1 1 d . . . . .
H11 H 0.7165 0.4436 0.2978 0.024 Uiso 1 1 calc R U . . .
C12 C 0.7404(4) 0.47554(12) -0.2392(3) 0.0302(6) Uani 1 1 d . . . . .
H12A H 0.7326 0.5160 -0.2079 0.045 Uiso 1 1 calc R U . . .
H12B H 0.8568 0.4691 -0.2730 0.045 Uiso 1 1 calc R U . . .
H12C H 0.6346 0.4662 -0.3316 0.045 Uiso 1 1 calc R U . . .
C13 C 0.3374(3) 0.34246(10) 0.5511(3) 0.0178(5) Uani 1 1 d . . . . .
H13A H 0.2371 0.3132 0.5252 0.021 Uiso 1 1 calc R U . . .
H13B H 0.4448 0.3249 0.6303 0.021 Uiso 1 1 calc R U . . .
C14 C 0.2696(3) 0.39355(10) 0.6336(3) 0.0183(5) Uani 1 1 d . . . . .
C15 C 0.2095(4) 0.38017(11) 0.7900(3) 0.0240(5) Uani 1 1 d . . . . .
H15A H 0.2201 0.3386 0.8115 0.036 Uiso 1 1 calc R U . . .
H15B H 0.2893 0.4010 0.8831 0.036 Uiso 1 1 calc R U . . .
H15C H 0.0799 0.3922 0.7774 0.036 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 1.4390(17) . ?
S1 O2 1.4381(17) . ?
S1 N1 1.6273(19) . ?
S1 C6 1.769(2) . ?
O3 C14 1.207(3) . ?
N1 C2 1.495(3) . ?
N1 C5 1.492(3) . ?
C2 H2 1.0000 . ?
C2 C3 1.532(3) . ?
C2 C13 1.521(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.534(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.524(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.396(3) . ?
C6 C11 1.395(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.391(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.395(3) . ?
C9 C10 1.396(4) . ?
C9 C12 1.508(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(4) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.514(3) . ?
C14 C15 1.504(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 N1 106.39(10) . . ?
O1 S1 C6 107.16(10) . . ?
O2 S1 O1 119.80(10) . . ?
O2 S1 N1 107.16(10) . . ?
O2 S1 C6 107.84(10) . . ?
N1 S1 C6 108.01(10) . . ?
C2 N1 S1 118.86(15) . . ?
C5 N1 S1 116.39(15) . . ?
C5 N1 C2 110.66(18) . . ?
N1 C2 H2 110.4 . . ?
N1 C2 C3 103.06(18) . . ?
N1 C2 C13 109.47(18) . . ?
C3 C2 H2 110.4 . . ?
C13 C2 H2 110.4 . . ?
C13 C2 C3 112.94(19) . . ?
C2 C3 H3A 111.1 . . ?
C2 C3 H3B 111.1 . . ?
C2 C3 C4 103.08(19) . . ?
H3A C3 H3B 109.1 . . ?
C4 C3 H3A 111.1 . . ?
C4 C3 H3B 111.1 . . ?
C3 C4 H4A 111.1 . . ?
C3 C4 H4B 111.1 . . ?
H4A C4 H4B 109.1 . . ?
C5 C4 C3 103.33(19) . . ?
C5 C4 H4A 111.1 . . ?
C5 C4 H4B 111.1 . . ?
N1 C5 C4 103.92(18) . . ?
N1 C5 H5A 111.0 . . ?
N1 C5 H5B 111.0 . . ?
C4 C5 H5A 111.0 . . ?
C4 C5 H5B 111.0 . . ?
H5A C5 H5B 109.0 . . ?
C7 C6 S1 119.32(17) . . ?
C11 C6 S1 120.06(18) . . ?
C11 C6 C7 120.6(2) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.3(2) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.2(2) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 C10 117.9(2) . . ?
C8 C9 C12 120.7(2) . . ?
C10 C9 C12 121.4(2) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 C9 122.2(2) . . ?
C11 C10 H10 118.9 . . ?
C6 C11 H11 120.7 . . ?
C10 C11 C6 118.7(2) . . ?
C10 C11 H11 120.7 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C2 C13 H13A 108.8 . . ?
C2 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 C2 113.89(19) . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
O3 C14 C13 122.4(2) . . ?
O3 C14 C15 122.1(2) . . ?
C15 C14 C13 115.4(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 N1 C2 C3 123.74(17) . . . . ?
S1 N1 C2 C13 -115.83(18) . . . . ?
S1 N1 C5 C4 -149.74(16) . . . . ?
S1 C6 C7 C8 179.93(17) . . . . ?
S1 C6 C11 C10 -179.34(19) . . . . ?
O1 S1 N1 C2 174.51(16) . . . . ?
O1 S1 N1 C5 -49.18(18) . . . . ?
O1 S1 C6 C7 21.2(2) . . . . ?
O1 S1 C6 C11 -158.83(19) . . . . ?
O2 S1 N1 C2 45.23(18) . . . . ?
O2 S1 N1 C5 -178.46(16) . . . . ?
O2 S1 C6 C7 151.40(18) . . . . ?
O2 S1 C6 C11 -28.6(2) . . . . ?
N1 S1 C6 C7 -93.09(19) . . . . ?
N1 S1 C6 C11 86.9(2) . . . . ?
N1 C2 C3 C4 33.6(2) . . . . ?
N1 C2 C13 C14 163.66(19) . . . . ?
C2 N1 C5 C4 -10.0(2) . . . . ?
C2 C3 C4 C5 -40.3(2) . . . . ?
C2 C13 C14 O3 -2.7(3) . . . . ?
C2 C13 C14 C15 179.5(2) . . . . ?
C3 C2 C13 C14 -82.1(2) . . . . ?
C3 C4 C5 N1 30.8(2) . . . . ?
C5 N1 C2 C3 -14.9(2) . . . . ?
C5 N1 C2 C13 105.6(2) . . . . ?
C6 S1 N1 C2 -70.71(18) . . . . ?
C6 S1 N1 C5 65.60(18) . . . . ?
C6 C7 C8 C9 -0.5(3) . . . . ?
C7 C6 C11 C10 0.7(4) . . . . ?
C7 C8 C9 C10 0.5(4) . . . . ?
C7 C8 C9 C12 179.7(2) . . . . ?
C8 C9 C10 C11 0.1(4) . . . . ?
C9 C10 C11 C6 -0.7(4) . . . . ?
C11 C6 C7 C8 -0.1(3) . . . . ?
C12 C9 C10 C11 -179.1(2) . . . . ?
C13 C2 C3 C4 -84.4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2175118'
loop_
_audit_author_name
_audit_author_address
'Julia Voronina'
;Institute of General and Inorganic Chemistry RAS
Russia
;
_audit_update_record             
;
2022-05-26 deposited with the CCDC.	2022-08-25 downloaded from the CCDC.
;
_audit_creation_date             2022-05-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H21 N O3 S'
_chemical_formula_sum            'C15 H21 N O3 S'
_chemical_formula_weight         295.39
_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                   13.029(3)
_cell_length_b                   8.265(2)
_cell_length_c                   14.612(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.696(8)
_cell_angle_gamma                90
_cell_volume                     1551.0(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2821
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      29.36
_cell_measurement_theta_min      2.83
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.975
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0870 before and 0.0711 after correction.
The Ratio of minimum to maximum transmission is 0.9106.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prizm
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9811
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.828
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2336
_reflns_number_total             3024
_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 V8.35A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.35A (?, 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    ?
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3024
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0501
_refine_ls_restrained_S_all      1.043
_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)+(0.0551P)²+0.5161P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1276
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C13(H13A,H13B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C10(H10), C11(H11)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.38338(4) 0.39678(7) 0.20213(4) 0.02275(18) Uani 1 1 d . . . . .
O1 O 0.33559(13) 0.5403(2) 0.15909(11) 0.0310(4) Uani 1 1 d . . . . .
O2 O 0.48391(12) 0.3485(2) 0.18476(11) 0.0308(4) Uani 1 1 d . . . . .
O3 O 0.13048(14) 0.6628(3) 0.37172(18) 0.0595(7) Uani 1 1 d . . . . .
N1 N 0.39461(14) 0.4217(2) 0.31400(12) 0.0227(4) Uani 1 1 d . . . . .
C2 C 0.29987(17) 0.4806(3) 0.34988(15) 0.0235(5) Uani 1 1 d . . . . .
H2 H 0.2391 0.4730 0.3004 0.028 Uiso 1 1 calc R U . . .
C3 C 0.2886(2) 0.3585(3) 0.42622(18) 0.0333(6) Uani 1 1 d . . . . .
H3A H 0.2574 0.4083 0.4750 0.040 Uiso 1 1 calc R U . . .
H3B H 0.2464 0.2668 0.4013 0.040 Uiso 1 1 calc R U . . .
C4 C 0.4002(2) 0.3068(3) 0.46231(17) 0.0338(6) Uani 1 1 d . . . . .
H4A H 0.4366 0.3878 0.5036 0.041 Uiso 1 1 calc R U . . .
H4B H 0.4022 0.2044 0.4949 0.041 Uiso 1 1 calc R U . . .
C5 C 0.44725(18) 0.2913(3) 0.37470(16) 0.0290(6) Uani 1 1 d . . . . .
H5A H 0.5220 0.3079 0.3876 0.035 Uiso 1 1 calc R U . . .
H5B H 0.4328 0.1858 0.3464 0.035 Uiso 1 1 calc R U . . .
C6 C 0.29667(17) 0.2338(3) 0.17342(15) 0.0228(5) Uani 1 1 d . . . . .
C7 C 0.19011(18) 0.2631(3) 0.15155(17) 0.0293(6) Uani 1 1 d . . . . .
H7 H 0.1650 0.3686 0.1470 0.035 Uiso 1 1 calc R U . . .
C8 C 0.12209(19) 0.1340(3) 0.13666(18) 0.0356(6) Uani 1 1 d . . . . .
H8 H 0.0509 0.1538 0.1223 0.043 Uiso 1 1 calc R U . . .
C9 C 0.1577(2) -0.0258(3) 0.14262(17) 0.0340(6) Uani 1 1 d . . . . .
C10 C 0.2642(2) -0.0528(3) 0.16318(17) 0.0318(6) Uani 1 1 d . . . . .
H10 H 0.2894 -0.1583 0.1667 0.038 Uiso 1 1 calc R U . . .
C11 C 0.33359(18) 0.0755(3) 0.17855(15) 0.0255(5) Uani 1 1 d . . . . .
H11 H 0.4048 0.0558 0.1923 0.031 Uiso 1 1 calc R U . . .
C12 C 0.0814(3) -0.1647(4) 0.1273(2) 0.0562(9) Uani 1 1 d . . . . .
H12A H 0.0400 -0.1654 0.1758 0.084 Uiso 1 1 calc R U . . .
H12B H 0.1189 -0.2648 0.1281 0.084 Uiso 1 1 calc R U . . .
H12C H 0.0369 -0.1520 0.0683 0.084 Uiso 1 1 calc R U . . .
C13 C 0.31370(17) 0.6551(3) 0.38242(17) 0.0257(5) Uani 1 1 d . . . . .
H13A H 0.3590 0.6578 0.4423 0.031 Uiso 1 1 calc R U . . .
H13B H 0.3474 0.7155 0.3389 0.031 Uiso 1 1 calc R U . . .
C14 C 0.21160(18) 0.7364(3) 0.39089(17) 0.0288(6) Uani 1 1 d . . . . .
C15 C 0.2152(2) 0.9082(3) 0.4229(2) 0.0366(7) Uani 1 1 d . . . . .
H15A H 0.2561 0.9705 0.3858 0.044 Uiso 1 1 calc R U . . .
H15B H 0.2506 0.9124 0.4868 0.044 Uiso 1 1 calc R U . . .
C16 C 0.1093(2) 0.9871(4) 0.4170(2) 0.0480(8) Uani 1 1 d . . . . .
H16A H 0.0769 0.9953 0.3531 0.072 Uiso 1 1 calc R U . . .
H16B H 0.1175 1.0933 0.4438 0.072 Uiso 1 1 calc R U . . .
H16C H 0.0665 0.9227 0.4502 0.072 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 1.4348(18) . ?
S1 O2 1.4323(16) . ?
S1 N1 1.6295(19) . ?
S1 C6 1.763(2) . ?
O3 C14 1.211(3) . ?
N1 C2 1.501(3) . ?
N1 C5 1.488(3) . ?
C2 H2 0.9800 . ?
C2 C3 1.530(3) . ?
C2 C13 1.520(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.522(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.515(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.393(3) . ?
C6 C11 1.391(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.381(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.397(4) . ?
C9 C10 1.388(4) . ?
C9 C12 1.510(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.387(3) . ?
C11 H11 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.514(3) . ?
C14 C15 1.494(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.515(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 N1 107.11(10) . . ?
O1 S1 C6 108.31(11) . . ?
O2 S1 O1 119.67(10) . . ?
O2 S1 N1 106.42(10) . . ?
O2 S1 C6 108.26(10) . . ?
N1 S1 C6 106.32(10) . . ?
C2 N1 S1 116.81(15) . . ?
C5 N1 S1 117.44(15) . . ?
C5 N1 C2 110.51(17) . . ?
N1 C2 H2 109.3 . . ?
N1 C2 C3 103.05(18) . . ?
N1 C2 C13 110.86(17) . . ?
C3 C2 H2 109.3 . . ?
C13 C2 H2 109.3 . . ?
C13 C2 C3 114.77(19) . . ?
C2 C3 H3A 111.0 . . ?
C2 C3 H3B 111.0 . . ?
H3A C3 H3B 109.0 . . ?
C4 C3 C2 103.57(19) . . ?
C4 C3 H3A 111.0 . . ?
C4 C3 H3B 111.0 . . ?
C3 C4 H4A 111.1 . . ?
C3 C4 H4B 111.1 . . ?
H4A C4 H4B 109.1 . . ?
C5 C4 C3 103.3(2) . . ?
C5 C4 H4A 111.1 . . ?
C5 C4 H4B 111.1 . . ?
N1 C5 C4 103.33(18) . . ?
N1 C5 H5A 111.1 . . ?
N1 C5 H5B 111.1 . . ?
C4 C5 H5A 111.1 . . ?
C4 C5 H5B 111.1 . . ?
H5A C5 H5B 109.1 . . ?
C7 C6 S1 119.73(19) . . ?
C11 C6 S1 120.25(17) . . ?
C11 C6 C7 119.9(2) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.4(2) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 H8 119.2 . . ?
C7 C8 C9 121.5(2) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 C12 120.4(3) . . ?
C10 C9 C8 118.4(2) . . ?
C10 C9 C12 121.3(3) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.8(2) . . ?
C11 C10 H10 119.6 . . ?
C6 C11 H11 120.0 . . ?
C10 C11 C6 120.0(2) . . ?
C10 C11 H11 120.0 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C2 C13 H13A 109.0 . . ?
C2 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 C2 112.78(19) . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
O3 C14 C13 120.2(2) . . ?
O3 C14 C15 122.0(2) . . ?
C15 C14 C13 117.8(2) . . ?
C14 C15 H15A 108.7 . . ?
C14 C15 H15B 108.7 . . ?
C14 C15 C16 114.3(2) . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 H15A 108.7 . . ?
C16 C15 H15B 108.7 . . ?
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 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 N1 C2 C3 128.62(18) . . . . ?
S1 N1 C2 C13 -108.11(19) . . . . ?
S1 N1 C5 C4 -153.27(17) . . . . ?
S1 C6 C7 C8 -174.67(18) . . . . ?
S1 C6 C11 C10 174.80(17) . . . . ?
O1 S1 N1 C2 48.11(18) . . . . ?
O1 S1 N1 C5 -177.08(16) . . . . ?
O1 S1 C6 C7 -25.8(2) . . . . ?
O1 S1 C6 C11 158.54(17) . . . . ?
O2 S1 N1 C2 177.21(15) . . . . ?
O2 S1 N1 C5 -47.97(18) . . . . ?
O2 S1 C6 C7 -156.93(18) . . . . ?
O2 S1 C6 C11 27.4(2) . . . . ?
O3 C14 C15 C16 -7.6(4) . . . . ?
N1 S1 C6 C7 89.1(2) . . . . ?
N1 S1 C6 C11 -86.63(19) . . . . ?
N1 C2 C3 C4 30.4(2) . . . . ?
N1 C2 C13 C14 162.17(19) . . . . ?
C2 N1 C5 C4 -15.8(3) . . . . ?
C2 C3 C4 C5 -40.8(3) . . . . ?
C2 C13 C14 O3 -0.6(3) . . . . ?
C2 C13 C14 C15 179.7(2) . . . . ?
C3 C2 C13 C14 -81.6(3) . . . . ?
C3 C4 C5 N1 34.5(3) . . . . ?
C5 N1 C2 C3 -9.1(2) . . . . ?
C5 N1 C2 C13 114.1(2) . . . . ?
C6 S1 N1 C2 -67.53(18) . . . . ?
C6 S1 N1 C5 67.28(18) . . . . ?
C6 C7 C8 C9 -0.3(4) . . . . ?
C7 C6 C11 C10 -0.9(3) . . . . ?
C7 C8 C9 C10 -0.6(4) . . . . ?
C7 C8 C9 C12 179.1(2) . . . . ?
C8 C9 C10 C11 0.8(4) . . . . ?
C9 C10 C11 C6 0.0(3) . . . . ?
C11 C6 C7 C8 1.0(3) . . . . ?
C12 C9 C10 C11 -179.0(2) . . . . ?
C13 C2 C3 C4 -90.2(2) . . . . ?
C13 C14 C15 C16 172.1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2175120'
loop_
_audit_author_name
_audit_author_address
'Julia Voronina'
;Institute of General and Inorganic Chemistry RAS
Russia
;
_audit_update_record             
;
2022-05-26 deposited with the CCDC.	2022-08-25 downloaded from the CCDC.
;
_audit_creation_date             2022-05-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_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                   21.211(9)
_cell_length_b                   9.495(4)
_cell_length_c                   9.430(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.051(11)
_cell_angle_gamma                90
_cell_volume                     1870.1(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4566
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.36
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.979
_exptl_absorpt_coefficient_mu    0.198
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1186 before and 0.0481 after correction.
The Ratio of minimum to maximum transmission is 0.8209.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prizm
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.11
_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  0.0420
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13697
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         1.950
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3366
_reflns_number_total             4520
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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    ?
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         4520
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0492
_refine_ls_restrained_S_all      1.033
_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)+(0.0371P)²+1.2236P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1114
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C13(H13A,H13B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C10(H10), C11(H11), C16(H16), C17(H17), C19(H19), C20(H20)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.16699(2) 0.54931(5) 0.70661(6) 0.02170(13) Uani 1 1 d . . . . .
O1 O 0.11634(6) 0.58793(17) 0.78190(16) 0.0285(3) Uani 1 1 d . . . . .
O2 O 0.21152(6) 0.44090(15) 0.76403(16) 0.0286(3) Uani 1 1 d . . . . .
O3 O 0.37490(7) 0.56890(15) 0.54281(15) 0.0262(3) Uani 1 1 d . . . . .
O4 O 0.63605(7) 0.62173(16) 0.97354(17) 0.0315(4) Uani 1 1 d . . . . .
N1 N 0.20874(7) 0.69025(17) 0.69490(17) 0.0202(4) Uani 1 1 d . . . . .
C2 C 0.26712(9) 0.6823(2) 0.6265(2) 0.0199(4) Uani 1 1 d . . . . .
H2 H 0.2611 0.6104 0.5478 0.024 Uiso 1 1 calc R U . . .
C3 C 0.27011(10) 0.8309(2) 0.5632(2) 0.0243(4) Uani 1 1 d . . . . .
H3A H 0.3150 0.8636 0.5730 0.029 Uiso 1 1 calc R U . . .
H3B H 0.2504 0.8323 0.4600 0.029 Uiso 1 1 calc R U . . .
C4 C 0.23247(10) 0.9232(2) 0.6511(2) 0.0287(5) Uani 1 1 d . . . . .
H4A H 0.2586 0.9484 0.7453 0.034 Uiso 1 1 calc R U . . .
H4B H 0.2174 1.0105 0.5985 0.034 Uiso 1 1 calc R U . . .
C5 C 0.17677(10) 0.8287(2) 0.6699(2) 0.0254(4) Uani 1 1 d . . . . .
H5A H 0.1574 0.8581 0.7534 0.030 Uiso 1 1 calc R U . . .
H5B H 0.1434 0.8278 0.5823 0.030 Uiso 1 1 calc R U . . .
C6 C 0.13220(9) 0.4957(2) 0.5312(2) 0.0215(4) Uani 1 1 d . . . . .
C7 C 0.16196(9) 0.3928(2) 0.4607(2) 0.0255(5) Uani 1 1 d . . . . .
H7 H 0.2016 0.3532 0.5057 0.031 Uiso 1 1 calc R U . . .
C8 C 0.13344(10) 0.3487(2) 0.3249(2) 0.0280(5) Uani 1 1 d . . . . .
H8 H 0.1540 0.2789 0.2769 0.034 Uiso 1 1 calc R U . . .
C9 C 0.07530(10) 0.4044(2) 0.2570(2) 0.0249(4) Uani 1 1 d . . . . .
C10 C 0.04624(9) 0.5076(2) 0.3288(2) 0.0242(4) Uani 1 1 d . . . . .
H10 H 0.0066 0.5470 0.2838 0.029 Uiso 1 1 calc R U . . .
C11 C 0.07430(9) 0.5535(2) 0.4648(2) 0.0221(4) Uani 1 1 d . . . . .
H11 H 0.0541 0.6241 0.5124 0.026 Uiso 1 1 calc R U . . .
C12 C 0.04484(11) 0.3551(3) 0.1088(2) 0.0351(5) Uani 1 1 d . . . . .
H12A H -0.0018 0.3637 0.0978 0.053 Uiso 1 1 calc R U . . .
H12B H 0.0563 0.2564 0.0963 0.053 Uiso 1 1 calc R U . . .
H12C H 0.0603 0.4131 0.0360 0.053 Uiso 1 1 calc R U . . .
C13 C 0.32606(9) 0.6476(2) 0.7379(2) 0.0203(4) Uani 1 1 d . . . . .
H13A H 0.3378 0.7308 0.8002 0.024 Uiso 1 1 calc R U . . .
H13B H 0.3157 0.5696 0.7996 0.024 Uiso 1 1 calc R U . . .
C14 C 0.38278(9) 0.6054(2) 0.6697(2) 0.0200(4) Uani 1 1 d . . . . .
C15 C 0.44763(9) 0.6064(2) 0.7592(2) 0.0193(4) Uani 1 1 d . . . . .
C16 C 0.46242(9) 0.6777(2) 0.8903(2) 0.0222(4) Uani 1 1 d . . . . .
H16 H 0.4291 0.7226 0.9288 0.027 Uiso 1 1 calc R U . . .
C17 C 0.52447(9) 0.6845(2) 0.9653(2) 0.0241(4) Uani 1 1 d . . . . .
H17 H 0.5336 0.7343 1.0538 0.029 Uiso 1 1 calc R U . . .
C18 C 0.57330(9) 0.6180(2) 0.9102(2) 0.0244(4) Uani 1 1 d . . . . .
C19 C 0.55922(10) 0.5408(2) 0.7818(2) 0.0257(4) Uani 1 1 d . . . . .
H19 H 0.5923 0.4921 0.7461 0.031 Uiso 1 1 calc R U . . .
C20 C 0.49760(10) 0.5359(2) 0.7079(2) 0.0233(4) Uani 1 1 d . . . . .
H20 H 0.4884 0.4840 0.6205 0.028 Uiso 1 1 calc R U . . .
C21 C 0.65327(11) 0.7164(2) 1.0933(3) 0.0372(6) Uani 1 1 d . . . . .
H21A H 0.6404 0.8124 1.0631 0.056 Uiso 1 1 calc R U . . .
H21B H 0.6997 0.7132 1.1262 0.056 Uiso 1 1 calc R U . . .
H21C H 0.6314 0.6878 1.1721 0.056 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 1.4348(15) . ?
S1 O2 1.4375(15) . ?
S1 N1 1.6191(17) . ?
S1 C6 1.765(2) . ?
O3 C14 1.229(2) . ?
O4 C18 1.361(2) . ?
O4 C21 1.439(3) . ?
N1 C2 1.495(2) . ?
N1 C5 1.479(3) . ?
C2 H2 1.0000 . ?
C2 C3 1.538(3) . ?
C2 C13 1.522(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.525(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.518(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.393(3) . ?
C6 C11 1.390(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.383(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.391(3) . ?
C9 C10 1.394(3) . ?
C9 C12 1.508(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(3) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.513(3) . ?
C14 C15 1.483(3) . ?
C15 C16 1.397(3) . ?
C15 C20 1.409(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(3) . ?
C18 C19 1.402(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.371(3) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 O2 119.75(9) . . ?
O1 S1 N1 106.75(9) . . ?
O1 S1 C6 108.12(9) . . ?
O2 S1 N1 106.63(9) . . ?
O2 S1 C6 106.63(10) . . ?
N1 S1 C6 108.58(9) . . ?
C18 O4 C21 117.08(16) . . ?
C2 N1 S1 119.48(13) . . ?
C5 N1 S1 120.30(13) . . ?
C5 N1 C2 111.54(15) . . ?
N1 C2 H2 110.3 . . ?
N1 C2 C3 102.40(15) . . ?
N1 C2 C13 110.82(15) . . ?
C3 C2 H2 110.3 . . ?
C13 C2 H2 110.3 . . ?
C13 C2 C3 112.48(16) . . ?
C2 C3 H3A 110.8 . . ?
C2 C3 H3B 110.8 . . ?
H3A C3 H3B 108.9 . . ?
C4 C3 C2 104.78(16) . . ?
C4 C3 H3A 110.8 . . ?
C4 C3 H3B 110.8 . . ?
C3 C4 H4A 111.3 . . ?
C3 C4 H4B 111.3 . . ?
H4A C4 H4B 109.2 . . ?
C5 C4 C3 102.47(17) . . ?
C5 C4 H4A 111.3 . . ?
C5 C4 H4B 111.3 . . ?
N1 C5 C4 101.50(16) . . ?
N1 C5 H5A 111.5 . . ?
N1 C5 H5B 111.5 . . ?
C4 C5 H5A 111.5 . . ?
C4 C5 H5B 111.5 . . ?
H5A C5 H5B 109.3 . . ?
C7 C6 S1 119.95(16) . . ?
C11 C6 S1 119.99(15) . . ?
C11 C6 C7 120.04(19) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.52(19) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.39(19) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 C10 118.4(2) . . ?
C8 C9 C12 120.71(19) . . ?
C10 C9 C12 120.9(2) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.02(19) . . ?
C11 C10 H10 119.5 . . ?
C6 C11 H11 120.2 . . ?
C10 C11 C6 119.67(19) . . ?
C10 C11 H11 120.2 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C2 C13 H13A 109.1 . . ?
C2 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 C2 112.46(16) . . ?
C14 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
O3 C14 C13 120.33(18) . . ?
O3 C14 C15 120.71(17) . . ?
C15 C14 C13 118.94(17) . . ?
C16 C15 C14 123.31(17) . . ?
C16 C15 C20 117.93(18) . . ?
C20 C15 C14 118.73(18) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.45(18) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.6(2) . . ?
C18 C17 H17 120.2 . . ?
O4 C18 C17 124.1(2) . . ?
O4 C18 C19 115.91(18) . . ?
C17 C18 C19 120.00(19) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.84(18) . . ?
C20 C19 H19 120.1 . . ?
C15 C20 H20 119.4 . . ?
C19 C20 C15 121.13(19) . . ?
C19 C20 H20 119.4 . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 N1 C2 C3 150.40(14) . . . . ?
S1 N1 C2 C13 -89.43(18) . . . . ?
S1 N1 C5 C4 -174.24(14) . . . . ?
S1 C6 C7 C8 178.23(16) . . . . ?
S1 C6 C11 C10 -177.95(15) . . . . ?
O1 S1 N1 C2 177.51(14) . . . . ?
O1 S1 N1 C5 -37.52(17) . . . . ?
O1 S1 C6 C7 -148.31(16) . . . . ?
O1 S1 C6 C11 30.05(19) . . . . ?
O2 S1 N1 C2 48.41(16) . . . . ?
O2 S1 N1 C5 -166.62(15) . . . . ?
O2 S1 C6 C7 -18.33(19) . . . . ?
O2 S1 C6 C11 160.04(15) . . . . ?
O3 C14 C15 C16 163.73(19) . . . . ?
O3 C14 C15 C20 -14.1(3) . . . . ?
O4 C18 C19 C20 -177.52(18) . . . . ?
N1 S1 C6 C7 96.23(17) . . . . ?
N1 S1 C6 C11 -85.41(17) . . . . ?
N1 C2 C3 C4 22.8(2) . . . . ?
N1 C2 C13 C14 166.71(16) . . . . ?
C2 N1 C5 C4 -26.7(2) . . . . ?
C2 C3 C4 C5 -39.5(2) . . . . ?
C2 C13 C14 O3 -17.8(3) . . . . ?
C2 C13 C14 C15 163.42(17) . . . . ?
C3 C2 C13 C14 -79.3(2) . . . . ?
C3 C4 C5 N1 39.7(2) . . . . ?
C5 N1 C2 C3 2.6(2) . . . . ?
C5 N1 C2 C13 122.76(18) . . . . ?
C6 S1 N1 C2 -66.14(16) . . . . ?
C6 S1 N1 C5 78.83(17) . . . . ?
C6 C7 C8 C9 -0.4(3) . . . . ?
C7 C6 C11 C10 0.4(3) . . . . ?
C7 C8 C9 C10 0.6(3) . . . . ?
C7 C8 C9 C12 180.0(2) . . . . ?
C8 C9 C10 C11 -0.3(3) . . . . ?
C9 C10 C11 C6 -0.2(3) . . . . ?
C11 C6 C7 C8 -0.1(3) . . . . ?
C12 C9 C10 C11 -179.7(2) . . . . ?
C13 C2 C3 C4 -96.20(19) . . . . ?
C13 C14 C15 C16 -17.5(3) . . . . ?
C13 C14 C15 C20 164.76(18) . . . . ?
C14 C15 C16 C17 -175.19(18) . . . . ?
C14 C15 C20 C19 175.86(18) . . . . ?
C15 C16 C17 C18 -0.6(3) . . . . ?
C16 C15 C20 C19 -2.0(3) . . . . ?
C16 C17 C18 O4 178.08(19) . . . . ?
C16 C17 C18 C19 -2.0(3) . . . . ?
C17 C18 C19 C20 2.6(3) . . . . ?
C18 C19 C20 C15 -0.5(3) . . . . ?
C20 C15 C16 C17 2.6(3) . . . . ?
C21 O4 C18 C17 -8.9(3) . . . . ?
C21 O4 C18 C19 171.17(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a_a_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2175121'
loop_
_audit_author_name
_audit_author_address
'Julia Voronina'
;Institute of General and Inorganic Chemistry RAS
Russia
;
_audit_update_record             
;
2022-05-26 deposited with the CCDC.	2022-08-25 downloaded from the CCDC.
;
_audit_creation_date             2022-05-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H16 Cl N O3 S'
_chemical_formula_sum            'C13 H16 Cl N O3 S'
_chemical_formula_weight         301.78
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.4433(4)
_cell_length_b                   23.3631(13)
_cell_length_c                   8.2238(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.848(2)
_cell_angle_gamma                90
_cell_volume                     1388.54(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7755
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      30.56
_cell_measurement_theta_min      2.70
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.950
_exptl_absorpt_coefficient_mu    0.428
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1644 before and 0.0543 after correction.
The Ratio of minimum to maximum transmission is 0.8180.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colrless
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prizm
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            13717
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.997
_diffrn_reflns_theta_min         2.696
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3168
_reflns_number_total             3684
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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    ?
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.055
_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     173
_refine_ls_number_reflns         3684
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0387
_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)+(0.0322P)²+0.9279P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0936
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C13(H13A,H13B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C10(H10), C11(H11)
2.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Cl12 Cl 0.27311(8) 0.51547(2) 1.24213(7) 0.04488(15) Uani 1 1 d . . . . .
S1 S 0.31512(5) 0.68015(2) 0.65204(4) 0.01825(10) Uani 1 1 d . . . . .
O1 O 0.24345(16) 0.73444(5) 0.68942(14) 0.0237(2) Uani 1 1 d . . . . .
O2 O 0.23284(16) 0.65130(5) 0.49802(14) 0.0259(3) Uani 1 1 d . . . . .
O3 O 0.7587(2) 0.55677(6) 0.42091(19) 0.0448(4) Uani 1 1 d . . . . .
N1 N 0.53109(18) 0.69041(6) 0.65533(16) 0.0190(3) Uani 1 1 d . . . . .
C2 C 0.6409(2) 0.64182(7) 0.60969(19) 0.0183(3) Uani 1 1 d . . . . .
H2 H 0.5672 0.6056 0.5967 0.022 Uiso 1 1 calc R U . . .
C3 C 0.8058(2) 0.63787(8) 0.7608(2) 0.0265(4) Uani 1 1 d . . . . .
H3A H 0.9157 0.6220 0.7286 0.032 Uiso 1 1 calc R U . . .
H3B H 0.7765 0.6136 0.8498 0.032 Uiso 1 1 calc R U . . .
C4 C 0.8383(2) 0.69996(8) 0.8188(2) 0.0278(4) Uani 1 1 d . . . . .
H4A H 0.9097 0.7020 0.9368 0.033 Uiso 1 1 calc R U . . .
H4B H 0.9051 0.7214 0.7476 0.033 Uiso 1 1 calc R U . . .
C5 C 0.6434(2) 0.72315(7) 0.7996(2) 0.0252(3) Uani 1 1 d . . . . .
H5A H 0.5990 0.7163 0.9022 0.030 Uiso 1 1 calc R U . . .
H5B H 0.6386 0.7647 0.7755 0.030 Uiso 1 1 calc R U . . .
C6 C 0.3041(2) 0.63320(7) 0.81796(19) 0.0187(3) Uani 1 1 d . . . . .
C7 C 0.2995(2) 0.65580(7) 0.97353(19) 0.0207(3) Uani 1 1 d . . . . .
H7 H 0.3027 0.6961 0.9900 0.025 Uiso 1 1 calc R U . . .
C8 C 0.2901(2) 0.61926(7) 1.1047(2) 0.0235(3) Uani 1 1 d . . . . .
H8 H 0.2860 0.6342 1.2113 0.028 Uiso 1 1 calc R U . . .
C9 C 0.2869(3) 0.56056(8) 1.0773(2) 0.0291(4) Uani 1 1 d . . . . .
C10 C 0.2917(3) 0.53802(8) 0.9234(3) 0.0337(4) Uani 1 1 d . . . . .
H10 H 0.2901 0.4977 0.9077 0.040 Uiso 1 1 calc R U . . .
C11 C 0.2991(2) 0.57421(7) 0.7915(2) 0.0274(4) Uani 1 1 d . . . . .
H11 H 0.3006 0.5590 0.6847 0.033 Uiso 1 1 calc R U . . .
C13 C 0.6972(2) 0.65604(7) 0.44816(19) 0.0228(3) Uani 1 1 d . . . . .
H13A H 0.5898 0.6729 0.3676 0.027 Uiso 1 1 calc R U . . .
H13B H 0.7966 0.6852 0.4722 0.027 Uiso 1 1 calc R U . . .
C14 C 0.7644(2) 0.60463(7) 0.3680(2) 0.0239(3) Uani 1 1 d . . . . .
C15 C 0.8352(3) 0.61708(8) 0.2156(2) 0.0298(4) Uani 1 1 d . . . . .
H15A H 0.9106 0.5849 0.1940 0.045 Uiso 1 1 calc R U . . .
H15B H 0.9107 0.6519 0.2343 0.045 Uiso 1 1 calc R U . . .
H15C H 0.7304 0.6226 0.1189 0.045 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
Cl12 C9 1.7391(18) . ?
S1 O1 1.4375(12) . ?
S1 O2 1.4361(12) . ?
S1 N1 1.6191(14) . ?
S1 C6 1.7677(16) . ?
O3 C14 1.204(2) . ?
N1 C2 1.4982(19) . ?
N1 C5 1.489(2) . ?
C2 H2 1.0000 . ?
C2 C3 1.527(2) . ?
C2 C13 1.522(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.528(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.521(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.392(2) . ?
C6 C11 1.394(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.391(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(2) . ?
C9 C10 1.379(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(3) . ?
C11 H11 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.512(2) . ?
C14 C15 1.499(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 N1 106.47(7) . . ?
O1 S1 C6 107.12(7) . . ?
O2 S1 O1 120.06(7) . . ?
O2 S1 N1 107.24(7) . . ?
O2 S1 C6 107.51(7) . . ?
N1 S1 C6 107.95(7) . . ?
C2 N1 S1 118.85(10) . . ?
C5 N1 S1 117.09(10) . . ?
C5 N1 C2 110.67(12) . . ?
N1 C2 H2 110.5 . . ?
N1 C2 C3 102.84(12) . . ?
N1 C2 C13 109.50(12) . . ?
C3 C2 H2 110.5 . . ?
C13 C2 H2 110.5 . . ?
C13 C2 C3 112.84(14) . . ?
C2 C3 H3A 111.1 . . ?
C2 C3 H3B 111.1 . . ?
C2 C3 C4 103.47(13) . . ?
H3A C3 H3B 109.0 . . ?
C4 C3 H3A 111.1 . . ?
C4 C3 H3B 111.1 . . ?
C3 C4 H4A 111.1 . . ?
C3 C4 H4B 111.1 . . ?
H4A C4 H4B 109.1 . . ?
C5 C4 C3 103.32(14) . . ?
C5 C4 H4A 111.1 . . ?
C5 C4 H4B 111.1 . . ?
N1 C5 C4 103.86(13) . . ?
N1 C5 H5A 111.0 . . ?
N1 C5 H5B 111.0 . . ?
C4 C5 H5A 111.0 . . ?
C4 C5 H5B 111.0 . . ?
H5A C5 H5B 109.0 . . ?
C7 C6 S1 119.34(12) . . ?
C7 C6 C11 120.82(15) . . ?
C11 C6 S1 119.83(12) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.81(15) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 120.6 . . ?
C9 C8 C7 118.82(15) . . ?
C9 C8 H8 120.6 . . ?
C8 C9 Cl12 118.25(14) . . ?
C10 C9 Cl12 120.23(14) . . ?
C10 C9 C8 121.51(16) . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 119.97(16) . . ?
C11 C10 H10 120.0 . . ?
C6 C11 H11 120.5 . . ?
C10 C11 C6 119.05(16) . . ?
C10 C11 H11 120.5 . . ?
C2 C13 H13A 108.9 . . ?
C2 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 C2 113.34(13) . . ?
C14 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
O3 C14 C13 122.40(15) . . ?
O3 C14 C15 122.15(16) . . ?
C15 C14 C13 115.44(15) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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
Cl12 C9 C10 C11 178.75(15) . . . . ?
S1 N1 C2 C3 -125.77(12) . . . . ?
S1 N1 C2 C13 114.02(13) . . . . ?
S1 N1 C5 C4 151.32(12) . . . . ?
S1 C6 C7 C8 179.75(12) . . . . ?
S1 C6 C11 C10 179.57(14) . . . . ?
O1 S1 N1 C2 -176.13(11) . . . . ?
O1 S1 N1 C5 46.61(13) . . . . ?
O1 S1 C6 C7 -22.89(15) . . . . ?
O1 S1 C6 C11 156.71(13) . . . . ?
O2 S1 N1 C2 -46.43(13) . . . . ?
O2 S1 N1 C5 176.31(12) . . . . ?
O2 S1 C6 C7 -153.19(12) . . . . ?
O2 S1 C6 C11 26.41(15) . . . . ?
N1 S1 C6 C7 91.42(13) . . . . ?
N1 S1 C6 C11 -88.99(14) . . . . ?
N1 C2 C3 C4 -33.09(16) . . . . ?
N1 C2 C13 C14 -165.11(13) . . . . ?
C2 N1 C5 C4 10.76(17) . . . . ?
C2 C3 C4 C5 40.37(17) . . . . ?
C2 C13 C14 O3 5.8(3) . . . . ?
C2 C13 C14 C15 -175.54(15) . . . . ?
C3 C2 C13 C14 81.00(18) . . . . ?
C3 C4 C5 N1 -31.20(17) . . . . ?
C5 N1 C2 C3 14.01(16) . . . . ?
C5 N1 C2 C13 -106.20(15) . . . . ?
C6 S1 N1 C2 69.14(12) . . . . ?
C6 S1 N1 C5 -68.12(13) . . . . ?
C6 C7 C8 C9 0.4(2) . . . . ?
C7 C6 C11 C10 -0.8(3) . . . . ?
C7 C8 C9 Cl12 -179.45(13) . . . . ?
C7 C8 C9 C10 -0.3(3) . . . . ?
C8 C9 C10 C11 -0.4(3) . . . . ?
C9 C10 C11 C6 0.9(3) . . . . ?
C11 C6 C7 C8 0.2(2) . . . . ?
C13 C2 C3 C4 84.79(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a_a_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2175119'
loop_
_audit_author_name
_audit_author_address
'Julia Voronina'
;Institute of General and Inorganic Chemistry RAS
Russia
;
_audit_update_record             
;
2022-05-26 deposited with the CCDC.	2022-08-25 downloaded from the CCDC.
;
_audit_creation_date             2022-05-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H21 N O3 S'
_chemical_formula_sum            'C19 H21 N O3 S'
_chemical_formula_weight         343.43
_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                   37.3753(9)
_cell_length_b                   7.6042(3)
_cell_length_c                   11.9845(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.1800(10)
_cell_angle_gamma                90
_cell_volume                     3400.9(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8698
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.41
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.974
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0608 before and 0.0527 after correction.
The Ratio of minimum to maximum transmission is 0.9241.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prizm
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            37024
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_min         1.637
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7155
_reflns_number_total             9057
_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 V8.35A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.35A (?, 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    ?
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         9057
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0621
_refine_ls_restrained_S_all      1.095
_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)+(0.0434P)²+2.9916P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1357
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H2BA)=Sof(H5BC)=Sof(H5BD)=Sof(C3B')=Sof(H3BC)=Sof(H3BD)=Sof(C4B')=
 Sof(H4BC)=Sof(H4BD)=1-FVAR(1)
 Sof(H2B)=Sof(H5BA)=Sof(H5BB)=Sof(C3B)=Sof(H3BA)=Sof(H3BB)=Sof(C4B)=Sof(H4BA)=
 Sof(H4BB)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C2B(H2B), C2B(H2BA), C2A(H2A)
3.b Secondary CH2 refined with riding coordinates:
 C5B(H5BA,H5BB), C5B(H5BC,H5BD), C13B(H13A,H13B), C3B(H3BA,H3BB), C4B(H4BA,
 H4BB), C3B'(H3BC,H3BD), C4B'(H4BC,H4BD), C3A(H3AA,H3AB), C4A(H4AA,H4AB),
 C5A(H5AA,H5AB), C13A(H13C,H13D)
3.c Aromatic/amide H refined with riding coordinates:
 C7B(H7B), C8B(H8B), C10B(H10B), C11B(H11B), C16B(H16B), C17B(H17B),
 C18B(H18B), C19B(H19B), C20B(H20B), C7A(H7A), C8A(H8A), C10A(H10A), C11A(H11A),
  C16A(H16A), C17A(H17A), C18A(H18A), C19A(H19A), C20A(H20A)
3.d Idealised Me refined as rotating group:
 C12B(H12A,H12B,H12C), C12A(H12D,H12E,H12F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
S1B S 0.85337(2) -0.23690(7) 0.67080(5) 0.02207(12) Uani 1 1 d . . . . .
O1B O 0.87752(4) -0.2888(2) 0.58832(14) 0.0312(4) Uani 1 1 d . . . . .
O2B O 0.84398(4) -0.3585(2) 0.75585(13) 0.0268(3) Uani 1 1 d . . . . .
O3B O 0.93196(5) 0.2596(3) 0.53478(19) 0.0541(6) Uani 1 1 d . . . . .
N1B N 0.87051(5) -0.0667(3) 0.73365(17) 0.0298(4) Uani 1 1 d . . . . .
C2B C 0.88798(6) 0.0728(3) 0.6670(3) 0.0359(6) Uani 1 1 d . . . . .
H2B H 0.8807 0.0554 0.5862 0.043 Uiso 0.799(15) 1 calc R U P A 1
H2BA H 0.8778 0.0922 0.5890 0.043 Uiso 0.201(15) 1 calc R U P A 2
C5B C 0.85152(8) 0.0115(4) 0.8271(3) 0.0461(7) Uani 1 1 d . . . . .
H5BA H 0.8580 -0.0482 0.8989 0.055 Uiso 0.799(15) 1 calc R U P A 1
H5BB H 0.8252 0.0080 0.8126 0.055 Uiso 0.799(15) 1 calc R U P A 1
H5BC H 0.8268 -0.0352 0.8237 0.055 Uiso 0.201(15) 1 calc R U P A 2
H5BD H 0.8635 -0.0299 0.8981 0.055 Uiso 0.201(15) 1 calc R U P A 2
C6B C 0.81271(5) -0.1716(3) 0.59962(17) 0.0205(4) Uani 1 1 d . . . . .
C7B C 0.78052(5) -0.1865(3) 0.65216(18) 0.0217(4) Uani 1 1 d . . . . .
H7B H 0.7803 -0.2308 0.7262 0.026 Uiso 1 1 calc R U . . .
C8B C 0.74888(6) -0.1362(3) 0.59532(18) 0.0239(4) Uani 1 1 d . . . . .
H8B H 0.7269 -0.1490 0.6305 0.029 Uiso 1 1 calc R U . . .
C9B C 0.74866(6) -0.0674(3) 0.48804(18) 0.0241(4) Uani 1 1 d . . . . .
C10B C 0.78123(6) -0.0532(3) 0.43731(18) 0.0279(5) Uani 1 1 d . . . . .
H10B H 0.7816 -0.0068 0.3638 0.034 Uiso 1 1 calc R U . . .
C11B C 0.81302(6) -0.1051(3) 0.49177(18) 0.0254(5) Uani 1 1 d . . . . .
H11B H 0.8349 -0.0953 0.4557 0.031 Uiso 1 1 calc R U . . .
C12B C 0.71410(7) -0.0123(3) 0.4280(2) 0.0359(6) Uani 1 1 d . . . . .
H12A H 0.6940 -0.0424 0.4736 0.054 Uiso 1 1 calc R U . . .
H12B H 0.7114 -0.0735 0.3561 0.054 Uiso 1 1 calc R U . . .
H12C H 0.7144 0.1150 0.4153 0.054 Uiso 1 1 calc R U . . .
C13B C 0.92857(6) 0.0528(3) 0.6822(2) 0.0298(5) Uani 1 1 d . . . . .
H13A H 0.9363 0.0829 0.7602 0.036 Uiso 1 1 calc R U . . .
H13B H 0.9350 -0.0715 0.6694 0.036 Uiso 1 1 calc R U . . .
C14B C 0.94827(6) 0.1684(3) 0.6036(2) 0.0320(5) Uani 1 1 d . . . . .
C15B C 0.98826(6) 0.1671(3) 0.6112(2) 0.0269(5) Uani 1 1 d . . . . .
C16B C 1.00794(6) 0.0735(3) 0.6931(2) 0.0350(6) Uani 1 1 d . . . . .
H16B H 0.9960 0.0067 0.7467 0.042 Uiso 1 1 calc R U . . .
C17B C 1.04518(7) 0.0780(4) 0.6961(3) 0.0455(7) Uani 1 1 d . . . . .
H17B H 1.0587 0.0147 0.7524 0.055 Uiso 1 1 calc R U . . .
C18B C 1.06271(7) 0.1738(4) 0.6181(2) 0.0439(7) Uani 1 1 d . . . . .
H18B H 1.0882 0.1749 0.6201 0.053 Uiso 1 1 calc R U . . .
C19B C 1.04336(7) 0.2677(4) 0.5373(2) 0.0424(6) Uani 1 1 d . . . . .
H19B H 1.0554 0.3348 0.4841 0.051 Uiso 1 1 calc R U . . .
C20B C 1.00631(7) 0.2646(3) 0.5336(2) 0.0346(5) Uani 1 1 d . . . . .
H20B H 0.9931 0.3295 0.4776 0.042 Uiso 1 1 calc R U . . .
C3B C 0.87278(11) 0.2424(5) 0.7045(7) 0.0405(14) Uani 0.799(15) 1 d . . P A 1
H3BA H 0.8503 0.2720 0.6612 0.049 Uiso 0.799(15) 1 calc R U P A 1
H3BB H 0.8901 0.3401 0.6984 0.049 Uiso 0.799(15) 1 calc R U P A 1
C4B C 0.86598(19) 0.2022(6) 0.8262(5) 0.0473(14) Uani 0.799(15) 1 d . . P A 1
H4BA H 0.8482 0.2850 0.8545 0.057 Uiso 0.799(15) 1 calc R U P A 1
H4BB H 0.8885 0.2119 0.8735 0.057 Uiso 0.799(15) 1 calc R U P A 1
C3B' C 0.8796(5) 0.236(2) 0.765(2) 0.031(4) Uani 0.201(15) 1 d . . P A 2
H3BC H 0.9013 0.2546 0.8147 0.038 Uiso 0.201(15) 1 calc R U P A 2
H3BD H 0.8740 0.3483 0.7255 0.038 Uiso 0.201(15) 1 calc R U P A 2
C4B' C 0.8497(7) 0.186(2) 0.8309(16) 0.037(4) Uani 0.201(15) 1 d . . P A 2
H4BC H 0.8529 0.2301 0.9086 0.045 Uiso 0.201(15) 1 calc R U P A 2
H4BD H 0.8266 0.2297 0.7970 0.045 Uiso 0.201(15) 1 calc R U P A 2
S1A S 0.65291(2) 0.62721(7) 0.33117(5) 0.02152(12) Uani 1 1 d . . . . .
O1A O 0.63136(4) 0.7377(2) 0.39740(14) 0.0297(4) Uani 1 1 d . . . . .
O2A O 0.66770(4) 0.6956(2) 0.23181(14) 0.0298(4) Uani 1 1 d . . . . .
O3A O 0.55690(4) 0.2693(2) 0.52592(14) 0.0337(4) Uani 1 1 d . . . . .
N1A N 0.62842(5) 0.4589(2) 0.29286(15) 0.0232(4) Uani 1 1 d . . . . .
C2A C 0.60738(5) 0.3678(3) 0.37792(17) 0.0215(4) Uani 1 1 d . . . . .
H2A H 0.6137 0.4158 0.4542 0.026 Uiso 1 1 calc R U . . .
C3A C 0.61989(6) 0.1779(3) 0.36950(19) 0.0269(5) Uani 1 1 d . . . . .
H3AA H 0.6011 0.0954 0.3918 0.032 Uiso 1 1 calc R U . . .
H3AB H 0.6420 0.1577 0.4173 0.032 Uiso 1 1 calc R U . . .
C4A C 0.62705(6) 0.1562(3) 0.2463(2) 0.0303(5) Uani 1 1 d . . . . .
H4AA H 0.6435 0.0566 0.2351 0.036 Uiso 1 1 calc R U . . .
H4AB H 0.6045 0.1362 0.2010 0.036 Uiso 1 1 calc R U . . .
C5A C 0.64416(7) 0.3300(3) 0.2159(2) 0.0339(5) Uani 1 1 d . . . . .
H5AA H 0.6705 0.3249 0.2282 0.041 Uiso 1 1 calc R U . . .
H5AB H 0.6381 0.3610 0.1369 0.041 Uiso 1 1 calc R U . . .
C6A C 0.68900(5) 0.5466(3) 0.41861(17) 0.0208(4) Uani 1 1 d . . . . .
C7A C 0.72134(6) 0.5011(3) 0.37356(19) 0.0261(5) Uani 1 1 d . . . . .
H7A H 0.7245 0.5169 0.2961 0.031 Uiso 1 1 calc R U . . .
C8A C 0.74873(6) 0.4329(3) 0.4423(2) 0.0289(5) Uani 1 1 d . . . . .
H8A H 0.7708 0.4038 0.4115 0.035 Uiso 1 1 calc R U . . .
C9A C 0.74473(6) 0.4058(3) 0.55554(19) 0.0267(5) Uani 1 1 d . . . . .
C10A C 0.71222(6) 0.4528(3) 0.59870(19) 0.0282(5) Uani 1 1 d . . . . .
H10A H 0.7089 0.4352 0.6759 0.034 Uiso 1 1 calc R U . . .
C11A C 0.68463(6) 0.5245(3) 0.53168(18) 0.0253(5) Uani 1 1 d . . . . .
H11A H 0.6629 0.5583 0.5630 0.030 Uiso 1 1 calc R U . . .
C12A C 0.77475(7) 0.3325(3) 0.6306(2) 0.0376(6) Uani 1 1 d . . . . .
H12D H 0.7871 0.2399 0.5909 0.056 Uiso 1 1 calc R U . . .
H12E H 0.7649 0.2832 0.6980 0.056 Uiso 1 1 calc R U . . .
H12F H 0.7917 0.4266 0.6516 0.056 Uiso 1 1 calc R U . . .
C13A C 0.56747(5) 0.3925(3) 0.34757(18) 0.0242(4) Uani 1 1 d . . . . .
H13C H 0.5624 0.5195 0.3377 0.029 Uiso 1 1 calc R U . . .
H13D H 0.5614 0.3333 0.2755 0.029 Uiso 1 1 calc R U . . .
C14A C 0.54405(6) 0.3193(3) 0.43575(18) 0.0228(4) Uani 1 1 d . . . . .
C15A C 0.50459(5) 0.3092(3) 0.40804(18) 0.0227(4) Uani 1 1 d . . . . .
C16A C 0.48298(6) 0.2292(3) 0.4835(2) 0.0354(6) Uani 1 1 d . . . . .
H16A H 0.4934 0.1831 0.5515 0.042 Uiso 1 1 calc R U . . .
C17A C 0.44627(7) 0.2159(4) 0.4606(3) 0.0436(7) Uani 1 1 d . . . . .
H17A H 0.4317 0.1606 0.5128 0.052 Uiso 1 1 calc R U . . .
C18A C 0.43094(7) 0.2823(4) 0.3631(2) 0.0412(7) Uani 1 1 d . . . . .
H18A H 0.4058 0.2726 0.3474 0.049 Uiso 1 1 calc R U . . .
C19A C 0.45207(7) 0.3633(4) 0.2878(2) 0.0428(7) Uani 1 1 d . . . . .
H19A H 0.4414 0.4100 0.2203 0.051 Uiso 1 1 calc R U . . .
C20A C 0.48880(6) 0.3772(4) 0.3097(2) 0.0339(5) Uani 1 1 d . . . . .
H20A H 0.5032 0.4334 0.2573 0.041 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
S1B O1B 1.4306(16) . ?
S1B O2B 1.4341(16) . ?
S1B N1B 1.6123(19) . ?
S1B C6B 1.772(2) . ?
O3B C14B 1.215(3) . ?
N1B C2B 1.499(3) . ?
N1B C5B 1.484(3) . ?
C2B H2B 1.0000 . ?
C2B H2BA 1.0000 . ?
C2B C13B 1.525(3) . ?
C2B C3B 1.489(5) . ?
C2B C3B' 1.748(17) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C5B H5BC 0.9900 . ?
C5B H5BD 0.9900 . ?
C5B C4B 1.548(6) . ?
C5B C4B' 1.330(17) . ?
C6B C7B 1.393(3) . ?
C6B C11B 1.389(3) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.385(3) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.388(3) . ?
C9B C10B 1.395(3) . ?
C9B C12B 1.503(3) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.381(3) . ?
C11B H11B 0.9500 . ?
C12B H12A 0.9800 . ?
C12B H12B 0.9800 . ?
C12B H12C 0.9800 . ?
C13B H13A 0.9900 . ?
C13B H13B 0.9900 . ?
C13B C14B 1.510(3) . ?
C14B C15B 1.493(3) . ?
C15B C16B 1.389(3) . ?
C15B C20B 1.393(3) . ?
C16B H16B 0.9500 . ?
C16B C17B 1.391(3) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.379(4) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.376(4) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.383(4) . ?
C20B H20B 0.9500 . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C4B 1.524(7) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C3B' H3BC 0.9900 . ?
C3B' H3BD 0.9900 . ?
C3B' C4B' 1.46(2) . ?
C4B' H4BC 0.9900 . ?
C4B' H4BD 0.9900 . ?
S1A O1A 1.4337(16) . ?
S1A O2A 1.4375(16) . ?
S1A N1A 1.6252(18) . ?
S1A C6A 1.771(2) . ?
O3A C14A 1.219(3) . ?
N1A C2A 1.492(3) . ?
N1A C5A 1.489(3) . ?
C2A H2A 1.0000 . ?
C2A C3A 1.523(3) . ?
C2A C13A 1.527(3) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.524(3) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C5A 1.522(3) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C6A C7A 1.395(3) . ?
C6A C11A 1.384(3) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.379(3) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.389(3) . ?
C9A C10A 1.393(3) . ?
C9A C12A 1.505(3) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.384(3) . ?
C11A H11A 0.9500 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C13A C14A 1.515(3) . ?
C14A C15A 1.496(3) . ?
C15A C16A 1.386(3) . ?
C15A C20A 1.389(3) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.388(3) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.370(4) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.377(4) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.387(3) . ?
C20A H20A 0.9500 . ?

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
O1B S1B O2B 120.11(10) . . ?
O1B S1B N1B 107.15(10) . . ?
O1B S1B C6B 107.57(10) . . ?
O2B S1B N1B 106.98(10) . . ?
O2B S1B C6B 106.60(9) . . ?
N1B S1B C6B 107.93(10) . . ?
C2B N1B S1B 119.50(17) . . ?
C5B N1B S1B 118.71(16) . . ?
C5B N1B C2B 111.1(2) . . ?
N1B C2B H2B 108.6 . . ?
N1B C2B H2BA 116.7 . . ?
N1B C2B C13B 108.99(19) . . ?
N1B C2B C3B' 92.7(6) . . ?
C13B C2B H2B 108.6 . . ?
C13B C2B H2BA 116.7 . . ?
C13B C2B C3B' 101.8(7) . . ?
C3B C2B N1B 105.5(3) . . ?
C3B C2B H2B 108.6 . . ?
C3B C2B C13B 116.4(3) . . ?
C3B' C2B H2BA 116.7 . . ?
N1B C5B H5BA 111.6 . . ?
N1B C5B H5BB 111.6 . . ?
N1B C5B H5BC 108.1 . . ?
N1B C5B H5BD 108.1 . . ?
N1B C5B C4B 100.8(3) . . ?
H5BA C5B H5BB 109.4 . . ?
H5BC C5B H5BD 107.3 . . ?
C4B C5B H5BA 111.6 . . ?
C4B C5B H5BB 111.6 . . ?
C4B' C5B N1B 117.0(8) . . ?
C4B' C5B H5BC 108.1 . . ?
C4B' C5B H5BD 108.1 . . ?
C7B C6B S1B 119.91(16) . . ?
C11B C6B S1B 119.93(16) . . ?
C11B C6B C7B 120.16(19) . . ?
C6B C7B H7B 120.3 . . ?
C8B C7B C6B 119.4(2) . . ?
C8B C7B H7B 120.3 . . ?
C7B C8B H8B 119.3 . . ?
C7B C8B C9B 121.39(19) . . ?
C9B C8B H8B 119.3 . . ?
C8B C9B C10B 118.2(2) . . ?
C8B C9B C12B 120.6(2) . . ?
C10B C9B C12B 121.2(2) . . ?
C9B C10B H10B 119.3 . . ?
C11B C10B C9B 121.4(2) . . ?
C11B C10B H10B 119.3 . . ?
C6B C11B H11B 120.2 . . ?
C10B C11B C6B 119.51(19) . . ?
C10B C11B H11B 120.2 . . ?
C9B C12B H12A 109.5 . . ?
C9B C12B H12B 109.5 . . ?
C9B C12B H12C 109.5 . . ?
H12A C12B H12B 109.5 . . ?
H12A C12B H12C 109.5 . . ?
H12B C12B H12C 109.5 . . ?
C2B C13B H13A 109.1 . . ?
C2B C13B H13B 109.1 . . ?
H13A C13B H13B 107.8 . . ?
C14B C13B C2B 112.6(2) . . ?
C14B C13B H13A 109.1 . . ?
C14B C13B H13B 109.1 . . ?
O3B C14B C13B 120.8(2) . . ?
O3B C14B C15B 120.6(2) . . ?
C15B C14B C13B 118.7(2) . . ?
C16B C15B C14B 122.4(2) . . ?
C16B C15B C20B 119.2(2) . . ?
C20B C15B C14B 118.4(2) . . ?
C15B C16B H16B 120.1 . . ?
C15B C16B C17B 119.7(2) . . ?
C17B C16B H16B 120.1 . . ?
C16B C17B H17B 119.8 . . ?
C18B C17B C16B 120.5(3) . . ?
C18B C17B H17B 119.8 . . ?
C17B C18B H18B 120.0 . . ?
C19B C18B C17B 120.0(2) . . ?
C19B C18B H18B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C18B C19B C20B 120.0(3) . . ?
C20B C19B H19B 120.0 . . ?
C15B C20B H20B 119.7 . . ?
C19B C20B C15B 120.6(2) . . ?
C19B C20B H20B 119.7 . . ?
C2B C3B H3BA 111.4 . . ?
C2B C3B H3BB 111.4 . . ?
C2B C3B C4B 101.7(4) . . ?
H3BA C3B H3BB 109.3 . . ?
C4B C3B H3BA 111.4 . . ?
C4B C3B H3BB 111.4 . . ?
C5B C4B H4BA 110.6 . . ?
C5B C4B H4BB 110.6 . . ?
C3B C4B C5B 105.8(3) . . ?
C3B C4B H4BA 110.6 . . ?
C3B C4B H4BB 110.6 . . ?
H4BA C4B H4BB 108.7 . . ?
C2B C3B' H3BC 109.6 . . ?
C2B C3B' H3BD 109.6 . . ?
H3BC C3B' H3BD 108.1 . . ?
C4B' C3B' C2B 110.5(14) . . ?
C4B' C3B' H3BC 109.6 . . ?
C4B' C3B' H3BD 109.6 . . ?
C5B C4B' C3B' 101.5(12) . . ?
C5B C4B' H4BC 111.5 . . ?
C5B C4B' H4BD 111.5 . . ?
C3B' C4B' H4BC 111.5 . . ?
C3B' C4B' H4BD 111.5 . . ?
H4BC C4B' H4BD 109.3 . . ?
O1A S1A O2A 120.01(10) . . ?
O1A S1A N1A 107.04(9) . . ?
O1A S1A C6A 107.94(10) . . ?
O2A S1A N1A 106.70(10) . . ?
O2A S1A C6A 107.48(9) . . ?
N1A S1A C6A 107.04(10) . . ?
C2A N1A S1A 118.85(14) . . ?
C5A N1A S1A 117.23(15) . . ?
C5A N1A C2A 111.06(17) . . ?
N1A C2A H2A 110.4 . . ?
N1A C2A C3A 102.66(16) . . ?
N1A C2A C13A 108.97(17) . . ?
C3A C2A H2A 110.4 . . ?
C3A C2A C13A 113.59(18) . . ?
C13A C2A H2A 110.4 . . ?
C2A C3A H3AA 111.0 . . ?
C2A C3A H3AB 111.0 . . ?
C2A C3A C4A 103.78(18) . . ?
H3AA C3A H3AB 109.0 . . ?
C4A C3A H3AA 111.0 . . ?
C4A C3A H3AB 111.0 . . ?
C3A C4A H4AA 111.0 . . ?
C3A C4A H4AB 111.0 . . ?
H4AA C4A H4AB 109.0 . . ?
C5A C4A C3A 103.68(19) . . ?
C5A C4A H4AA 111.0 . . ?
C5A C4A H4AB 111.0 . . ?
N1A C5A C4A 103.74(18) . . ?
N1A C5A H5AA 111.0 . . ?
N1A C5A H5AB 111.0 . . ?
C4A C5A H5AA 111.0 . . ?
C4A C5A H5AB 111.0 . . ?
H5AA C5A H5AB 109.0 . . ?
C7A C6A S1A 120.32(16) . . ?
C11A C6A S1A 119.61(16) . . ?
C11A C6A C7A 120.0(2) . . ?
C6A C7A H7A 120.2 . . ?
C8A C7A C6A 119.5(2) . . ?
C8A C7A H7A 120.2 . . ?
C7A C8A H8A 119.2 . . ?
C7A C8A C9A 121.5(2) . . ?
C9A C8A H8A 119.2 . . ?
C8A C9A C10A 117.9(2) . . ?
C8A C9A C12A 121.4(2) . . ?
C10A C9A C12A 120.6(2) . . ?
C9A C10A H10A 119.2 . . ?
C11A C10A C9A 121.5(2) . . ?
C11A C10A H10A 119.2 . . ?
C6A C11A H11A 120.3 . . ?
C10A C11A C6A 119.4(2) . . ?
C10A C11A H11A 120.3 . . ?
C9A C12A H12D 109.5 . . ?
C9A C12A H12E 109.5 . . ?
C9A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C2A C13A H13C 109.1 . . ?
C2A C13A H13D 109.1 . . ?
H13C C13A H13D 107.8 . . ?
C14A C13A C2A 112.52(17) . . ?
C14A C13A H13C 109.1 . . ?
C14A C13A H13D 109.1 . . ?
O3A C14A C13A 121.25(19) . . ?
O3A C14A C15A 121.06(19) . . ?
C15A C14A C13A 117.69(18) . . ?
C16A C15A C14A 118.7(2) . . ?
C16A C15A C20A 118.8(2) . . ?
C20A C15A C14A 122.5(2) . . ?
C15A C16A H16A 119.7 . . ?
C15A C16A C17A 120.6(2) . . ?
C17A C16A H16A 119.7 . . ?
C16A C17A H17A 119.9 . . ?
C18A C17A C16A 120.3(3) . . ?
C18A C17A H17A 119.9 . . ?
C17A C18A H18A 120.1 . . ?
C17A C18A C19A 119.7(2) . . ?
C19A C18A H18A 120.1 . . ?
C18A C19A H19A 119.7 . . ?
C18A C19A C20A 120.5(3) . . ?
C20A C19A H19A 119.7 . . ?
C15A C20A H20A 119.9 . . ?
C19A C20A C15A 120.1(2) . . ?
C19A C20A H20A 119.9 . . ?

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
S1B N1B C2B C13B -102.8(2) . . . . ?
S1B N1B C2B C3B 131.6(3) . . . . ?
S1B N1B C2B C3B' 153.8(8) . . . . ?
S1B N1B C5B C4B -156.2(3) . . . . ?
S1B N1B C5B C4B' -137.8(13) . . . . ?
S1B C6B C7B C8B -179.55(16) . . . . ?
S1B C6B C11B C10B -179.46(17) . . . . ?
O1B S1B N1B C2B 40.93(19) . . . . ?
O1B S1B N1B C5B -177.71(19) . . . . ?
O1B S1B C6B C7B 152.51(17) . . . . ?
O1B S1B C6B C11B -27.7(2) . . . . ?
O2B S1B N1B C2B 170.96(16) . . . . ?
O2B S1B N1B C5B -47.7(2) . . . . ?
O2B S1B C6B C7B 22.5(2) . . . . ?
O2B S1B C6B C11B -157.79(17) . . . . ?
O3B C14B C15B C16B 175.9(3) . . . . ?
O3B C14B C15B C20B -3.7(4) . . . . ?
N1B S1B C6B C7B -92.18(18) . . . . ?
N1B S1B C6B C11B 87.58(19) . . . . ?
N1B C2B C13B C14B 170.6(2) . . . . ?
N1B C2B C3B C4B 31.4(5) . . . . ?
N1B C2B C3B' C4B' -23.0(19) . . . . ?
N1B C5B C4B C3B 31.6(5) . . . . ?
N1B C5B C4B' C3B' -22(2) . . . . ?
C2B N1B C5B C4B -11.8(3) . . . . ?
C2B N1B C5B C4B' 6.6(13) . . . . ?
C2B C13B C14B O3B -2.5(4) . . . . ?
C2B C13B C14B C15B 178.1(2) . . . . ?
C2B C3B C4B C5B -39.7(6) . . . . ?
C2B C3B' C4B' C5B 28(3) . . . . ?
C5B N1B C2B C13B 113.1(2) . . . . ?
C5B N1B C2B C3B -12.5(4) . . . . ?
C5B N1B C2B C3B' 9.7(8) . . . . ?
C6B S1B N1B C2B -74.66(18) . . . . ?
C6B S1B N1B C5B 66.7(2) . . . . ?
C6B C7B C8B C9B -1.5(3) . . . . ?
C7B C6B C11B C10B 0.3(3) . . . . ?
C7B C8B C9B C10B 1.3(3) . . . . ?
C7B C8B C9B C12B -179.6(2) . . . . ?
C8B C9B C10B C11B -0.2(3) . . . . ?
C9B C10B C11B C6B -0.5(3) . . . . ?
C11B C6B C7B C8B 0.7(3) . . . . ?
C12B C9B C10B C11B -179.4(2) . . . . ?
C13B C2B C3B C4B -89.6(4) . . . . ?
C13B C2B C3B' C4B' -133.0(18) . . . . ?
C13B C14B C15B C16B -4.8(3) . . . . ?
C13B C14B C15B C20B 175.7(2) . . . . ?
C14B C15B C16B C17B -179.7(2) . . . . ?
C14B C15B C20B C19B 179.9(2) . . . . ?
C15B C16B C17B C18B -0.4(4) . . . . ?
C16B C15B C20B C19B 0.3(4) . . . . ?
C16B C17B C18B C19B 0.9(4) . . . . ?
C17B C18B C19B C20B -0.7(4) . . . . ?
C18B C19B C20B C15B 0.1(4) . . . . ?
C20B C15B C16B C17B -0.2(4) . . . . ?
C3B C2B C13B C14B -70.3(4) . . . . ?
C3B' C2B C13B C14B -92.4(8) . . . . ?
S1A N1A C2A C3A -124.96(16) . . . . ?
S1A N1A C2A C13A 114.31(17) . . . . ?
S1A N1A C5A C4A 149.69(16) . . . . ?
S1A C6A C7A C8A -177.81(17) . . . . ?
S1A C6A C11A C10A 176.60(17) . . . . ?
O1A S1A N1A C2A -46.03(18) . . . . ?
O1A S1A N1A C5A 175.82(17) . . . . ?
O1A S1A C6A C7A -152.72(18) . . . . ?
O1A S1A C6A C11A 29.0(2) . . . . ?
O2A S1A N1A C2A -175.68(15) . . . . ?
O2A S1A N1A C5A 46.17(19) . . . . ?
O2A S1A C6A C7A -21.9(2) . . . . ?
O2A S1A C6A C11A 159.77(17) . . . . ?
O3A C14A C15A C16A -4.9(3) . . . . ?
O3A C14A C15A C20A 174.9(2) . . . . ?
N1A S1A C6A C7A 92.36(19) . . . . ?
N1A S1A C6A C11A -85.93(19) . . . . ?
N1A C2A C3A C4A -33.4(2) . . . . ?
N1A C2A C13A C14A -174.42(17) . . . . ?
C2A N1A C5A C4A 8.5(2) . . . . ?
C2A C3A C4A C5A 39.4(2) . . . . ?
C2A C13A C14A O3A 9.1(3) . . . . ?
C2A C13A C14A C15A -170.46(18) . . . . ?
C3A C2A C13A C14A 71.8(2) . . . . ?
C3A C4A C5A N1A -29.1(2) . . . . ?
C5A N1A C2A C3A 15.6(2) . . . . ?
C5A N1A C2A C13A -105.2(2) . . . . ?
C6A S1A N1A C2A 69.49(17) . . . . ?
C6A S1A N1A C5A -68.66(18) . . . . ?
C6A C7A C8A C9A 1.0(3) . . . . ?
C7A C6A C11A C10A -1.7(3) . . . . ?
C7A C8A C9A C10A -1.2(3) . . . . ?
C7A C8A C9A C12A -179.6(2) . . . . ?
C8A C9A C10A C11A -0.1(3) . . . . ?
C9A C10A C11A C6A 1.5(3) . . . . ?
C11A C6A C7A C8A 0.5(3) . . . . ?
C12A C9A C10A C11A 178.3(2) . . . . ?
C13A C2A C3A C4A 84.1(2) . . . . ?
C13A C14A C15A C16A 174.7(2) . . . . ?
C13A C14A C15A C20A -5.5(3) . . . . ?
C14A C15A C16A C17A -179.5(2) . . . . ?
C14A C15A C20A C19A 179.6(2) . . . . ?
C15A C16A C17A C18A -0.2(4) . . . . ?
C16A C15A C20A C19A -0.6(4) . . . . ?
C16A C17A C18A C19A -0.3(4) . . . . ?
C17A C18A C19A C20A 0.4(4) . . . . ?
C18A C19A C20A C15A 0.1(4) . . . . ?
C20A C15A C16A C17A 0.6(4) . . . . ?

_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_n
_database_code_depnum_ccdc_archive 'CCDC 2175122'
loop_
_audit_author_name
_audit_author_address
'Julia Voronina'
;Institute of General and Inorganic Chemistry RAS
Russia
;
_audit_update_record             
;
2022-05-26 deposited with the CCDC.	2022-08-25 downloaded from the CCDC.
;
_audit_creation_date             2022-05-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '8(C20 H22 N2 O4 S), 4(C2 H6 O S), 0.5(H4 O2)'
_chemical_formula_sum            'C168 H202 N16 O37 S12'
_chemical_formula_weight         3422.16
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   60.154(7)
_cell_length_b                   7.6235(12)
_cell_length_c                   41.742(6)
_cell_angle_alpha                90
_cell_angle_beta                 121.812(4)
_cell_angle_gamma                90
_cell_volume                     16267(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2393
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      22.60
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.976
_exptl_absorpt_coefficient_mu    0.245
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1140 before and 0.0540 after correction.
The Ratio of minimum to maximum transmission is 0.7342.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prizm
_exptl_crystal_F_000             7240
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2148
_diffrn_reflns_av_unetI/netI     0.2371
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       71
_diffrn_reflns_limit_h_min       -67
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            46657
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.989
_diffrn_ambient_temperature      100.0
_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_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6325
_reflns_number_total             14232
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.925
_refine_diff_density_min         -1.072
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1054
_refine_ls_number_reflns         14232
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.2177
_refine_ls_R_factor_gt           0.0993
_refine_ls_restrained_S_all      1.006
_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)+(0.1071P)²+11.0576P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2245
_refine_ls_wR_factor_ref         0.2912
_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. Uiso/Uaniso restraints and constraints
Uanis(C2S) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.02
Uanis(C17C) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C3B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2S) = Uanis(C1S)
3. Others
 Fixed Sof: H3SD(0.5) H3SE(0.5)
4.a Free rotating group:
 O3S(H3SD,H3SE)
4.b Ternary CH refined with riding coordinates:
 C2A(H2A), C2D(H2D), C2B(H2B), C2C(H2C)
4.c Secondary CH2 refined with riding coordinates:
 C3A(H3AA,H3AB), C4A(H4AA,H4AB), C5A(H5AA,H5AB), C15A(H15A,H15B), C3D(H3DA,
 H3DB), C4D(H4DA,H4DB), C5D(H5DA,H5DB), C15D(H15C,H15D), C3B(H3BA,H3BB),
 C4B(H4BA,H4BB), C5B(H5BA,H5BB), C15B(H15E,H15F), C3C(H3CA,H3CB), C4C(H4CA,
 H4CB), C5C(H5CA,H5CB), C15C(H15G,H15H)
4.d Me refined with riding coordinates:
 C2S(H2SA,H2SB,H2SC)
4.e Aromatic/amide H refined with riding coordinates:
 N12A(H12A), C7A(H7A), C8A(H8A), C10A(H10A), C11A(H11A), C18A(H18A),
 C19A(H19A), C20A(H20A), C21A(H21A), C22A(H22A), N12D(H12D), C7D(H7D), C8D(H8D),
  C10D(H10D), C11D(H11D), C18D(H18D), C19D(H19D), C20D(H20D), C21D(H21D),
 C22D(H22D), N12B(H12B), C7B(H7B), C8B(H8B), C10B(H10B), C11B(H11B), C18B(H18B),
  C19B(H19B), C20B(H20B), C21B(H21B), C22B(H22B), N12C(H12C), C7C(H7C),
 C8C(H8C), C10C(H10C), C11C(H11C), C18C(H18C), C19C(H19C), C20C(H20C),
 C21C(H21C), C22C(H22C)
4.f Idealised Me refined as rotating group:
 C14A(H14A,H14B,H14C), C14D(H14D,H14E,H14F), C14B(H14G,H14H,H14I), C14C(H14J,
 H14K,H14L), C1S(H1SA,H1SB,H1SC), C4S(H4SA,H4SB,H4SC), C3S(H3SA,H3SB,H3SC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
S1A S 0.34697(4) 0.2810(3) 0.55177(6) 0.0229(5) Uani 1 1 d . . . . .
O1A O 0.32339(10) 0.3347(7) 0.51751(14) 0.0269(13) Uani 1 1 d . . . . .
O2A O 0.36846(10) 0.4030(7) 0.57118(15) 0.0257(13) Uani 1 1 d . . . . .
O3A O 0.35513(13) -0.0309(8) 0.71080(16) 0.0403(16) Uani 1 1 d . . . . .
O4A O 0.29471(13) -0.1777(10) 0.46048(16) 0.056(2) Uani 1 1 d . . . . .
N1A N 0.35834(12) 0.1134(8) 0.54122(17) 0.0227(16) Uani 1 1 d . . . . .
N12A N 0.31570(13) 0.0385(9) 0.65777(18) 0.0276(17) Uani 1 1 d . . . . .
H12A H 0.2987 0.0368 0.6482 0.033 Uiso 1 1 calc R U . . .
C2A C 0.33912(16) -0.0289(10) 0.5185(2) 0.0227(19) Uani 1 1 d . . . . .
H2A H 0.3222 -0.0076 0.5172 0.027 Uiso 1 1 calc R U . . .
C3A C 0.35202(16) -0.1954(11) 0.5411(2) 0.029(2) Uani 1 1 d . . . . .
H3AA H 0.3473 -0.2156 0.5602 0.034 Uiso 1 1 calc R U . . .
H3AB H 0.3469 -0.2991 0.5244 0.034 Uiso 1 1 calc R U . . .
C4A C 0.38085(17) -0.1581(11) 0.5596(2) 0.033(2) Uani 1 1 d . . . . .
H4AA H 0.3867 -0.1795 0.5418 0.040 Uiso 1 1 calc R U . . .
H4AB H 0.3912 -0.2331 0.5821 0.040 Uiso 1 1 calc R U . . .
C5A C 0.38393(16) 0.0366(11) 0.5708(2) 0.027(2) Uani 1 1 d . . . . .
H5AA H 0.3868 0.0515 0.5963 0.032 Uiso 1 1 calc R U . . .
H5AB H 0.3987 0.0909 0.5702 0.032 Uiso 1 1 calc R U . . .
C6A C 0.33789(15) 0.2126(10) 0.5839(2) 0.0223(18) Uani 1 1 d . . . . .
C7A C 0.35625(16) 0.2109(11) 0.6223(2) 0.0272(19) Uani 1 1 d . . . . .
H7A H 0.3736 0.2488 0.6314 0.033 Uiso 1 1 calc R U . . .
C8A C 0.34924(15) 0.1539(10) 0.6474(2) 0.0236(19) Uani 1 1 d . . . . .
H8A H 0.3619 0.1517 0.6737 0.028 Uiso 1 1 calc R U . . .
C9A C 0.32389(16) 0.1003(10) 0.6341(2) 0.0206(18) Uani 1 1 d . . . . .
C10A C 0.30530(16) 0.1054(11) 0.5958(2) 0.032(2) Uani 1 1 d . . . . .
H10A H 0.2879 0.0701 0.5871 0.038 Uiso 1 1 calc R U . . .
C11A C 0.31179(16) 0.1621(11) 0.5696(2) 0.026(2) Uani 1 1 d . . . . .
H11A H 0.2991 0.1661 0.5433 0.031 Uiso 1 1 calc R U . . .
C13A C 0.33132(19) -0.0203(11) 0.6947(2) 0.028(2) Uani 1 1 d . . . . .
C14A C 0.31661(17) -0.0787(11) 0.7127(2) 0.033(2) Uani 1 1 d . . . . .
H14A H 0.3172 -0.2069 0.7147 0.050 Uiso 1 1 calc R U . . .
H14B H 0.2984 -0.0399 0.6974 0.050 Uiso 1 1 calc R U . . .
H14C H 0.3247 -0.0273 0.7380 0.050 Uiso 1 1 calc R U . . .
C15A C 0.33442(17) -0.0309(11) 0.4788(2) 0.028(2) Uani 1 1 d . . . . .
H15A H 0.3343 0.0913 0.4706 0.034 Uiso 1 1 calc R U . . .
H15B H 0.3491 -0.0931 0.4793 0.034 Uiso 1 1 calc R U . . .
C16A C 0.30932(18) -0.1177(11) 0.4509(2) 0.033(2) Uani 1 1 d . . . . .
C17A C 0.30120(17) -0.1245(10) 0.4103(2) 0.025(2) Uani 1 1 d . . . . .
C18A C 0.31871(18) -0.0813(11) 0.3991(2) 0.031(2) Uani 1 1 d . . . . .
H18A H 0.3359 -0.0428 0.4172 0.038 Uiso 1 1 calc R U . . .
C19A C 0.31076(17) -0.0952(11) 0.3610(2) 0.029(2) Uani 1 1 d . . . . .
H19A H 0.3227 -0.0723 0.3531 0.035 Uiso 1 1 calc R U . . .
C20A C 0.28543(18) -0.1425(11) 0.3353(2) 0.034(2) Uani 1 1 d . . . . .
H20A H 0.2798 -0.1473 0.3093 0.041 Uiso 1 1 calc R U . . .
C21A C 0.26771(18) -0.1835(11) 0.3459(2) 0.032(2) Uani 1 1 d . . . . .
H21A H 0.2503 -0.2179 0.3277 0.039 Uiso 1 1 calc R U . . .
C22A C 0.27636(18) -0.1725(11) 0.3842(2) 0.034(2) Uani 1 1 d . . . . .
H22A H 0.2645 -0.1993 0.3921 0.041 Uiso 1 1 calc R U . . .
S1D S 0.30603(4) 0.2915(3) 0.76747(5) 0.0211(5) Uani 1 1 d . . . . .
O1D O 0.28168(11) 0.1943(8) 0.74586(15) 0.0316(14) Uani 1 1 d . . . . .
O2D O 0.32836(10) 0.2092(7) 0.79820(15) 0.0266(13) Uani 1 1 d . . . . .
O3D O 0.37809(12) 0.5448(8) 0.69144(17) 0.0382(16) Uani 1 1 d . . . . .
O4D O 0.36336(12) 0.7699(8) 0.86609(16) 0.0395(16) Uani 1 1 d . . . . .
N1D N 0.29969(12) 0.4610(8) 0.78516(17) 0.0212(15) Uani 1 1 d . . . . .
N12D N 0.33338(13) 0.5796(8) 0.66046(18) 0.0249(16) Uani 1 1 d . . . . .
H12D H 0.3197 0.6184 0.6394 0.030 Uiso 1 1 calc R U . . .
C2D C 0.32147(16) 0.5829(10) 0.8094(2) 0.0223(19) Uani 1 1 d . . . . .
H2D H 0.3359 0.5706 0.8044 0.027 Uiso 1 1 calc R U . . .
C3D C 0.3078(2) 0.7655(12) 0.7955(3) 0.056(3) Uani 1 1 d . . . . .
H3DA H 0.3041 0.8155 0.8141 0.068 Uiso 1 1 calc R U . . .
H3DB H 0.3193 0.8479 0.7926 0.068 Uiso 1 1 calc R U . . .
C4D C 0.28379(19) 0.7390(14) 0.7598(4) 0.069(4) Uani 1 1 d . . . . .
H4DA H 0.2867 0.7549 0.7388 0.083 Uiso 1 1 calc R U . . .
H4DB H 0.2703 0.8240 0.7567 0.083 Uiso 1 1 calc R U . . .
C5D C 0.27546(16) 0.5619(11) 0.7602(2) 0.030(2) Uani 1 1 d . . . . .
H5DA H 0.2661 0.5119 0.7344 0.036 Uiso 1 1 calc R U . . .
H5DB H 0.2637 0.5594 0.7700 0.036 Uiso 1 1 calc R U . . .
C6D C 0.31470(15) 0.3679(9) 0.7356(2) 0.0162(17) Uani 1 1 d . . . . .
C7D C 0.29539(16) 0.4049(10) 0.6989(2) 0.025(2) Uani 1 1 d . . . . .
H7D H 0.2776 0.3830 0.6906 0.030 Uiso 1 1 calc R U . . .
C8D C 0.30170(16) 0.4739(10) 0.6738(2) 0.0223(19) Uani 1 1 d . . . . .
H8D H 0.2884 0.5019 0.6487 0.027 Uiso 1 1 calc R U . . .
C9D C 0.32839(16) 0.5011(10) 0.6869(2) 0.0205(18) Uani 1 1 d . . . . .
C10D C 0.34763(16) 0.4618(10) 0.7234(2) 0.0235(19) Uani 1 1 d . . . . .
H10D H 0.3655 0.4802 0.7320 0.028 Uiso 1 1 calc R U . . .
C11D C 0.34032(16) 0.3943(10) 0.7476(2) 0.0223(19) Uani 1 1 d . . . . .
H11D H 0.3534 0.3662 0.7729 0.027 Uiso 1 1 calc R U . . .
C13D C 0.35692(19) 0.6003(11) 0.6645(2) 0.031(2) Uani 1 1 d . . . . .
C14D C 0.35610(18) 0.6942(12) 0.6317(2) 0.035(2) Uani 1 1 d . . . . .
H14D H 0.3714 0.7711 0.6413 0.052 Uiso 1 1 calc R U . . .
H14E H 0.3401 0.7644 0.6181 0.052 Uiso 1 1 calc R U . . .
H14F H 0.3563 0.6074 0.6146 0.052 Uiso 1 1 calc R U . . .
C15D C 0.33136(15) 0.5483(11) 0.8502(2) 0.0235(19) Uani 1 1 d . . . . .
H15C H 0.3373 0.4249 0.8561 0.028 Uiso 1 1 calc R U . . .
H15D H 0.3167 0.5628 0.8544 0.028 Uiso 1 1 calc R U . . .
C16D C 0.35354(16) 0.6666(10) 0.8772(2) 0.0253(19) Uani 1 1 d . . . . .
C17D C 0.36267(15) 0.6571(11) 0.9183(2) 0.0244(19) Uani 1 1 d . . . . .
C18D C 0.35125(16) 0.5478(11) 0.9332(2) 0.027(2) Uani 1 1 d . . . . .
H18D H 0.3369 0.4754 0.9165 0.032 Uiso 1 1 calc R U . . .
C19D C 0.36035(18) 0.5437(12) 0.9706(2) 0.034(2) Uani 1 1 d . . . . .
H19D H 0.3522 0.4696 0.9797 0.041 Uiso 1 1 calc R U . . .
C20D C 0.38121(17) 0.6455(11) 0.9953(2) 0.032(2) Uani 1 1 d . . . . .
H20D H 0.3877 0.6411 1.0215 0.038 Uiso 1 1 calc R U . . .
C21D C 0.39268(17) 0.7543(10) 0.9818(2) 0.030(2) Uani 1 1 d . . . . .
H21D H 0.4070 0.8264 0.9989 0.036 Uiso 1 1 calc R U . . .
C22D C 0.38382(16) 0.7609(11) 0.9436(2) 0.028(2) Uani 1 1 d . . . . .
H22D H 0.3921 0.8356 0.9348 0.034 Uiso 1 1 calc R U . . .
S1B S 0.46263(4) 0.2906(2) 0.61168(5) 0.0169(4) Uani 1 1 d . . . . .
O1B O 0.43882(10) 0.2445(6) 0.57763(13) 0.0197(12) Uani 1 1 d . . . . .
O2B O 0.48290(9) 0.1616(6) 0.63082(13) 0.0194(12) Uani 1 1 d . . . . .
O3B O 0.47228(11) 0.5887(7) 0.77315(14) 0.0242(13) Uani 1 1 d . . . . .
O4B O 0.41761(11) 0.7993(7) 0.52092(15) 0.0293(14) Uani 1 1 d . . . . .
N1B N 0.47514(12) 0.4531(8) 0.60187(16) 0.0171(15) Uani 1 1 d . . . . .
N12B N 0.43274(12) 0.5277(8) 0.71984(17) 0.0204(15) Uani 1 1 d . . . . .
H12B H 0.4157 0.5295 0.7103 0.024 Uiso 1 1 calc R U . . .
C2B C 0.45756(15) 0.5995(9) 0.5777(2) 0.0178(17) Uani 1 1 d . . . . .
H2B H 0.4423 0.6088 0.5809 0.021 Uiso 1 1 calc R U . . .
C3B C 0.47468(16) 0.7646(10) 0.5939(2) 0.0228(19) Uani 1 1 d . U . . .
H3BA H 0.4828 0.7954 0.5792 0.027 Uiso 1 1 calc R U . . .
H3BB H 0.4642 0.8654 0.5935 0.027 Uiso 1 1 calc R U . . .
C4B C 0.49574(15) 0.7157(11) 0.6346(2) 0.027(2) Uani 1 1 d . . . . .
H4BA H 0.5116 0.7889 0.6440 0.033 Uiso 1 1 calc R U . . .
H4BB H 0.4891 0.7281 0.6517 0.033 Uiso 1 1 calc R U . . .
C5B C 0.50123(14) 0.5254(10) 0.6307(2) 0.0212(18) Uani 1 1 d . . . . .
H5BA H 0.5137 0.5161 0.6220 0.025 Uiso 1 1 calc R U . . .
H5BB H 0.5086 0.4625 0.6549 0.025 Uiso 1 1 calc R U . . .
C6B C 0.45381(14) 0.3596(9) 0.6439(2) 0.0148(17) Uani 1 1 d . . . . .
C7B C 0.47248(14) 0.3557(9) 0.6826(2) 0.0170(17) Uani 1 1 d . . . . .
H7B H 0.4898 0.3168 0.6913 0.020 Uiso 1 1 calc R U . . .
C8B C 0.46575(15) 0.4089(10) 0.7084(2) 0.0192(17) Uani 1 1 d . . . . .
H8B H 0.4783 0.4026 0.7347 0.023 Uiso 1 1 calc R U . . .
C9B C 0.44090(15) 0.4705(10) 0.6957(2) 0.0175(17) Uani 1 1 d . . . . .
C10B C 0.42221(15) 0.4725(10) 0.6568(2) 0.0203(18) Uani 1 1 d . . . . .
H10B H 0.4050 0.5128 0.6480 0.024 Uiso 1 1 calc R U . . .
C11B C 0.42876(15) 0.4165(10) 0.6314(2) 0.0193(18) Uani 1 1 d . . . . .
H11B H 0.4160 0.4172 0.6052 0.023 Uiso 1 1 calc R U . . .
C13B C 0.44799(16) 0.5808(10) 0.7562(2) 0.0205(18) Uani 1 1 d . . . . .
C14B C 0.43369(16) 0.6275(11) 0.7757(2) 0.028(2) Uani 1 1 d . . . . .
H14G H 0.4432 0.5806 0.8014 0.043 Uiso 1 1 calc R U . . .
H14H H 0.4161 0.5770 0.7618 0.043 Uiso 1 1 calc R U . . .
H14I H 0.4324 0.7554 0.7766 0.043 Uiso 1 1 calc R U . . .
C15B C 0.44787(15) 0.5660(10) 0.53661(19) 0.0193(18) Uani 1 1 d . . . . .
H15E H 0.4628 0.5737 0.5330 0.023 Uiso 1 1 calc R U . . .
H15F H 0.4408 0.4451 0.5301 0.023 Uiso 1 1 calc R U . . .
C16B C 0.42702(15) 0.6920(10) 0.5101(2) 0.0202(18) Uani 1 1 d . . . . .
C17B C 0.41788(15) 0.6788(9) 0.4689(2) 0.0199(18) Uani 1 1 d . . . . .
C18B C 0.43030(16) 0.5751(10) 0.4552(2) 0.0233(19) Uani 1 1 d . . . . .
H18B H 0.4450 0.5051 0.4719 0.028 Uiso 1 1 calc R U . . .
C19B C 0.42101(17) 0.5752(11) 0.4168(2) 0.030(2) Uani 1 1 d . . . . .
H19B H 0.4299 0.5084 0.4077 0.036 Uiso 1 1 calc R U . . .
C20B C 0.39918(16) 0.6703(11) 0.3917(2) 0.028(2) Uani 1 1 d . . . . .
H20B H 0.3927 0.6655 0.3655 0.033 Uiso 1 1 calc R U . . .
C21B C 0.38685(16) 0.7723(12) 0.4050(2) 0.031(2) Uani 1 1 d . . . . .
H21B H 0.3720 0.8401 0.3878 0.037 Uiso 1 1 calc R U . . .
C22B C 0.39584(15) 0.7775(11) 0.4435(2) 0.0241(19) Uani 1 1 d . . . . .
H22B H 0.3871 0.8472 0.4524 0.029 Uiso 1 1 calc R U . . .
S1C S 0.57669(4) 1.2274(2) 0.67325(5) 0.0190(5) Uani 1 1 d . . . . .
O1C O 0.55282(10) 1.2811(7) 0.63987(14) 0.0238(13) Uani 1 1 d . . . . .
O2C O 0.59800(10) 1.3487(7) 0.69265(14) 0.0227(13) Uani 1 1 d . . . . .
O3C O 0.58940(12) 0.9629(8) 0.83984(15) 0.0357(15) Uani 1 1 d . . . . .
O4C O 0.52763(11) 0.7271(7) 0.58281(14) 0.0303(14) Uani 1 1 d . . . . .
N1C N 0.58784(12) 1.0614(7) 0.66165(16) 0.0172(15) Uani 1 1 d . . . . .
N12C N 0.55002(12) 0.9766(8) 0.78439(17) 0.0200(15) Uani 1 1 d . . . . .
H12C H 0.5333 0.9563 0.7747 0.024 Uiso 1 1 calc R U . . .
C2C C 0.56955(16) 0.9200(10) 0.6385(2) 0.0210(18) Uani 1 1 d . . . . .
H2C H 0.5548 0.9137 0.6430 0.025 Uiso 1 1 calc R U . . .
C3C C 0.58646(16) 0.7504(9) 0.6535(2) 0.0239(19) Uani 1 1 d . . . . .
H3CA H 0.5762 0.6518 0.6545 0.029 Uiso 1 1 calc R U . . .
H3CB H 0.5931 0.7167 0.6372 0.029 Uiso 1 1 calc R U . . .
C4C C 0.60894(16) 0.7997(10) 0.6930(2) 0.0257(19) Uani 1 1 d . . . . .
H4CA H 0.6037 0.7873 0.7117 0.031 Uiso 1 1 calc R U . . .
H4CB H 0.6245 0.7253 0.7008 0.031 Uiso 1 1 calc R U . . .
C5C C 0.61450(15) 0.9886(10) 0.6891(2) 0.0221(19) Uani 1 1 d . . . . .
H5CA H 0.6227 1.0504 0.7136 0.027 Uiso 1 1 calc R U . . .
H5CB H 0.6261 0.9978 0.6790 0.027 Uiso 1 1 calc R U . . .
C6C C 0.56842(15) 1.1548(10) 0.7060(2) 0.0210(18) Uani 1 1 d . . . . .
C7C C 0.58836(16) 1.1382(11) 0.7439(2) 0.027(2) Uani 1 1 d . . . . .
H7C H 0.6058 1.1677 0.7516 0.032 Uiso 1 1 calc R U . . .
C8C C 0.58283(15) 1.0788(11) 0.7705(2) 0.0244(19) Uani 1 1 d . . . . .
H8C H 0.5965 1.0658 0.7961 0.029 Uiso 1 1 calc R U . . .
C9C C 0.55693(16) 1.0383(10) 0.7590(2) 0.0192(18) Uani 1 1 d . . . . .
C10C C 0.53712(16) 1.0559(10) 0.7209(2) 0.0221(19) Uani 1 1 d . . . . .
H10C H 0.5195 1.0283 0.7129 0.026 Uiso 1 1 calc R U . . .
C11C C 0.54321(15) 1.1139(9) 0.6948(2) 0.0184(17) Uani 1 1 d . . . . .
H11C H 0.5297 1.1251 0.6691 0.022 Uiso 1 1 calc R U . . .
C13C C 0.56585(17) 0.9439(10) 0.8220(2) 0.0219(19) Uani 1 1 d . . . . .
C14C C 0.55101(16) 0.8891(11) 0.8408(2) 0.028(2) Uani 1 1 d . . . . .
H14J H 0.5460 0.7655 0.8352 0.041 Uiso 1 1 calc R U . . .
H14K H 0.5353 0.9616 0.8311 0.041 Uiso 1 1 calc R U . . .
H14L H 0.5622 0.9050 0.8681 0.041 Uiso 1 1 calc R U . . .
C15C C 0.55900(15) 0.9523(10) 0.5968(2) 0.0206(18) Uani 1 1 d . . . . .
H15G H 0.5523 1.0741 0.5905 0.025 Uiso 1 1 calc R U . . .
H15H H 0.5736 0.9415 0.5924 0.025 Uiso 1 1 calc R U . . .
C16C C 0.53715(15) 0.8271(10) 0.5703(2) 0.0229(19) Uani 1 1 d . . . . .
C17C C 0.52792(15) 0.8267(9) 0.5294(2) 0.0183(17) Uani 1 1 d . U . . .
C18C C 0.54150(16) 0.9142(10) 0.5157(2) 0.0232(19) Uani 1 1 d . . . . .
H18C H 0.5567 0.9800 0.5325 0.028 Uiso 1 1 calc R U . . .
C19C C 0.53294(16) 0.9061(11) 0.4776(2) 0.026(2) Uani 1 1 d . . . . .
H19C H 0.5426 0.9630 0.4686 0.031 Uiso 1 1 calc R U . . .
C20C C 0.51021(16) 0.8147(10) 0.4527(2) 0.0256(19) Uani 1 1 d . . . . .
H20C H 0.5039 0.8132 0.4266 0.031 Uiso 1 1 calc R U . . .
C21C C 0.49679(16) 0.7257(11) 0.4664(2) 0.0251(19) Uani 1 1 d . . . . .
H21C H 0.4814 0.6615 0.4497 0.030 Uiso 1 1 calc R U . . .
C22C C 0.50593(15) 0.7304(10) 0.5052(2) 0.0221(18) Uani 1 1 d . . . . .
H22C H 0.4969 0.6673 0.5146 0.026 Uiso 1 1 calc R U . . .
S1S S 0.24388(5) 0.1846(3) 0.61430(7) 0.0445(7) Uani 1 1 d . . . . .
O1S O 0.26133(12) 0.0312(9) 0.62443(19) 0.0511(19) Uani 1 1 d . . . . .
S2S S 0.27005(6) 0.6849(4) 0.55217(9) 0.0648(9) Uani 1 1 d . . . . .
O2S O 0.28454(15) 0.6730(11) 0.59530(18) 0.078(3) Uani 1 1 d . . . . .
O3S O 0.5000 0.7931(10) 0.7500 0.0295(19) Uani 1 2 d GS T P . .
H3SD H 0.4901 0.7422 0.7567 0.044 Uiso 0.5 1 d G U P . .
H3SE H 0.5040 0.7101 0.7396 0.044 Uiso 0.5 1 d G U P . .
C1S C 0.2280(2) 0.1657(16) 0.6409(3) 0.078(3) Uani 1 1 d . . . . .
H1SA H 0.2174 0.0585 0.6334 0.117 Uiso 1 1 calc R U . . .
H1SB H 0.2167 0.2678 0.6358 0.117 Uiso 1 1 calc R U . . .
H1SC H 0.2413 0.1607 0.6679 0.117 Uiso 1 1 calc R U . . .
C2S C 0.2167(2) 0.1322(15) 0.5702(3) 0.078(3) Uani 1 1 d . U . . .
H2SA H 0.2041 0.2286 0.5615 0.117 Uiso 1 1 calc R U . . .
H2SB H 0.2223 0.1137 0.5522 0.117 Uiso 1 1 calc R U . . .
H2SC H 0.2086 0.0248 0.5722 0.117 Uiso 1 1 calc R U . . .
C4S C 0.2925(2) 0.6528(15) 0.5366(3) 0.061(3) Uani 1 1 d . . . . .
H4SA H 0.3035 0.7573 0.5426 0.092 Uiso 1 1 calc R U . . .
H4SB H 0.2827 0.6327 0.5094 0.092 Uiso 1 1 calc R U . . .
H4SC H 0.3036 0.5508 0.5495 0.092 Uiso 1 1 calc R U . . .
C3S C 0.2530(2) 0.4736(15) 0.5345(3) 0.072(4) Uani 1 1 d . . . . .
H3SA H 0.2656 0.3775 0.5460 0.108 Uiso 1 1 calc R U . . .
H3SB H 0.2446 0.4691 0.5071 0.108 Uiso 1 1 calc R U . . .
H3SC H 0.2397 0.4619 0.5412 0.108 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
S1A O1A 1.444(6) . ?
S1A O2A 1.446(6) . ?
S1A N1A 1.616(7) . ?
S1A C6A 1.773(7) . ?
O3A C13A 1.222(10) . ?
O4A C16A 1.231(9) . ?
N1A C2A 1.502(9) . ?
N1A C5A 1.494(10) . ?
N12A H12A 0.8800 . ?
N12A C9A 1.399(9) . ?
N12A C13A 1.389(10) . ?
C2A H2A 1.0000 . ?
C2A C3A 1.528(11) . ?
C2A C15A 1.528(10) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.508(11) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C5A 1.538(11) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C6A C7A 1.386(10) . ?
C6A C11A 1.407(10) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.391(10) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.381(10) . ?
C9A C10A 1.386(11) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.410(10) . ?
C11A H11A 0.9500 . ?
C13A C14A 1.503(10) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C15A C16A 1.490(11) . ?
C16A C17A 1.493(10) . ?
C17A C18A 1.401(11) . ?
C17A C22A 1.356(12) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.403(10) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.371(12) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.388(11) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.401(11) . ?
C22A H22A 0.9500 . ?
S1D O1D 1.455(6) . ?
S1D O2D 1.424(6) . ?
S1D N1D 1.629(6) . ?
S1D C6D 1.763(7) . ?
O3D C13D 1.247(10) . ?
O4D C16D 1.215(9) . ?
N1D C2D 1.485(10) . ?
N1D C5D 1.484(10) . ?
N12D H12D 0.8800 . ?
N12D C9D 1.420(9) . ?
N12D C13D 1.343(10) . ?
C2D H2D 1.0000 . ?
C2D C3D 1.564(11) . ?
C2D C15D 1.503(10) . ?
C3D H3DA 0.9900 . ?
C3D H3DB 0.9900 . ?
C3D C4D 1.443(13) . ?
C4D H4DA 0.9900 . ?
C4D H4DB 0.9900 . ?
C4D C5D 1.443(13) . ?
C5D H5DA 0.9900 . ?
C5D H5DB 0.9900 . ?
C6D C7D 1.379(11) . ?
C6D C11D 1.361(10) . ?
C7D H7D 0.9500 . ?
C7D C8D 1.391(10) . ?
C8D H8D 0.9500 . ?
C8D C9D 1.413(10) . ?
C9D C10D 1.377(11) . ?
C10D H10D 0.9500 . ?
C10D C11D 1.394(10) . ?
C11D H11D 0.9500 . ?
C13D C14D 1.524(11) . ?
C14D H14D 0.9800 . ?
C14D H14E 0.9800 . ?
C14D H14F 0.9800 . ?
C15D H15C 0.9900 . ?
C15D H15D 0.9900 . ?
C15D C16D 1.510(11) . ?
C16D C17D 1.502(11) . ?
C17D C18D 1.413(11) . ?
C17D C22D 1.394(11) . ?
C18D H18D 0.9500 . ?
C18D C19D 1.356(10) . ?
C19D H19D 0.9500 . ?
C19D C20D 1.370(12) . ?
C20D H20D 0.9500 . ?
C20D C21D 1.376(11) . ?
C21D H21D 0.9500 . ?
C21D C22D 1.388(11) . ?
C22D H22D 0.9500 . ?
S1B O1B 1.431(5) . ?
S1B O2B 1.437(5) . ?
S1B N1B 1.611(6) . ?
S1B C6B 1.765(7) . ?
O3B C13B 1.245(9) . ?
O4B C16B 1.210(8) . ?
N1B C2B 1.503(9) . ?
N1B C5B 1.491(9) . ?
N12B H12B 0.8800 . ?
N12B C9B 1.401(9) . ?
N12B C13B 1.357(9) . ?
C2B H2B 1.0000 . ?
C2B C3B 1.539(10) . ?
C2B C15B 1.513(9) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C4B 1.536(10) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C4B C5B 1.516(11) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C6B C7B 1.399(10) . ?
C6B C11B 1.379(10) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.397(9) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.379(10) . ?
C9B C10B 1.407(10) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.379(9) . ?
C11B H11B 0.9500 . ?
C13B C14B 1.506(10) . ?
C14B H14G 0.9800 . ?
C14B H14H 0.9800 . ?
C14B H14I 0.9800 . ?
C15B H15E 0.9900 . ?
C15B H15F 0.9900 . ?
C15B C16B 1.502(10) . ?
C16B C17B 1.507(10) . ?
C17B C18B 1.402(10) . ?
C17B C22B 1.402(11) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.389(10) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.377(11) . ?
C20B H20B 0.9500 . ?
C20B C21B 1.376(11) . ?
C21B H21B 0.9500 . ?
C21B C22B 1.402(10) . ?
C22B H22B 0.9500 . ?
S1C O1C 1.436(5) . ?
S1C O2C 1.435(5) . ?
S1C N1C 1.621(6) . ?
S1C C6C 1.770(7) . ?
O3C C13C 1.213(9) . ?
O4C C16C 1.225(8) . ?
N1C C2C 1.478(9) . ?
N1C C5C 1.501(9) . ?
N12C H12C 0.8800 . ?
N12C C9C 1.406(9) . ?
N12C C13C 1.364(9) . ?
C2C H2C 1.0000 . ?
C2C C3C 1.557(10) . ?
C2C C15C 1.527(10) . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C3C C4C 1.529(10) . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?
C4C C5C 1.507(11) . ?
C5C H5CA 0.9900 . ?
C5C H5CB 0.9900 . ?
C6C C7C 1.401(11) . ?
C6C C11C 1.368(10) . ?
C7C H7C 0.9500 . ?
C7C C8C 1.390(10) . ?
C8C H8C 0.9500 . ?
C8C C9C 1.403(10) . ?
C9C C10C 1.404(10) . ?
C10C H10C 0.9500 . ?
C10C C11C 1.391(10) . ?
C11C H11C 0.9500 . ?
C13C C14C 1.522(10) . ?
C14C H14J 0.9800 . ?
C14C H14K 0.9800 . ?
C14C H14L 0.9800 . ?
C15C H15G 0.9900 . ?
C15C H15H 0.9900 . ?
C15C C16C 1.527(10) . ?
C16C C17C 1.488(10) . ?
C17C C18C 1.391(10) . ?
C17C C22C 1.379(10) . ?
C18C H18C 0.9500 . ?
C18C C19C 1.390(10) . ?
C19C H19C 0.9500 . ?
C19C C20C 1.392(11) . ?
C20C H20C 0.9500 . ?
C20C C21C 1.388(10) . ?
C21C H21C 0.9500 . ?
C21C C22C 1.408(10) . ?
C22C H22C 0.9500 . ?
S1S O1S 1.476(7) . ?
S1S C1S 1.812(11) . ?
S1S C2S 1.744(11) . ?
S2S O2S 1.535(7) . ?
S2S C4S 1.795(9) . ?
S2S C3S 1.842(11) . ?
O3S H3SD 0.8708 . ?
O3S H3SE 0.8700 . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A S1A O2A 119.6(3) . . ?
O1A S1A N1A 106.9(3) . . ?
O1A S1A C6A 107.4(3) . . ?
O2A S1A N1A 106.2(3) . . ?
O2A S1A C6A 107.8(3) . . ?
N1A S1A C6A 108.5(4) . . ?
C2A N1A S1A 116.6(5) . . ?
C5A N1A S1A 119.0(5) . . ?
C5A N1A C2A 110.7(6) . . ?
C9A N12A H12A 116.3 . . ?
C13A N12A H12A 116.3 . . ?
C13A N12A C9A 127.4(7) . . ?
N1A C2A H2A 109.8 . . ?
N1A C2A C3A 103.8(6) . . ?
N1A C2A C15A 109.4(6) . . ?
C3A C2A H2A 109.8 . . ?
C3A C2A C15A 114.0(7) . . ?
C15A C2A H2A 109.8 . . ?
C2A C3A H3AA 111.1 . . ?
C2A C3A H3AB 111.1 . . ?
H3AA C3A H3AB 109.0 . . ?
C4A C3A C2A 103.4(7) . . ?
C4A C3A H3AA 111.1 . . ?
C4A C3A H3AB 111.1 . . ?
C3A C4A H4AA 110.7 . . ?
C3A C4A H4AB 110.7 . . ?
C3A C4A C5A 105.0(7) . . ?
H4AA C4A H4AB 108.8 . . ?
C5A C4A H4AA 110.7 . . ?
C5A C4A H4AB 110.7 . . ?
N1A C5A C4A 102.7(6) . . ?
N1A C5A H5AA 111.2 . . ?
N1A C5A H5AB 111.2 . . ?
C4A C5A H5AA 111.2 . . ?
C4A C5A H5AB 111.2 . . ?
H5AA C5A H5AB 109.1 . . ?
C7A C6A S1A 120.1(6) . . ?
C7A C6A C11A 121.3(7) . . ?
C11A C6A S1A 118.6(6) . . ?
C6A C7A H7A 120.0 . . ?
C6A C7A C8A 120.1(7) . . ?
C8A C7A H7A 120.0 . . ?
C7A C8A H8A 120.1 . . ?
C9A C8A C7A 119.9(8) . . ?
C9A C8A H8A 120.1 . . ?
C8A C9A N12A 122.7(7) . . ?
C8A C9A C10A 120.3(7) . . ?
C10A C9A N12A 117.0(7) . . ?
C9A C10A H10A 119.4 . . ?
C9A C10A C11A 121.2(7) . . ?
C11A C10A H10A 119.4 . . ?
C6A C11A C10A 117.2(7) . . ?
C6A C11A H11A 121.4 . . ?
C10A C11A H11A 121.4 . . ?
O3A C13A N12A 123.0(7) . . ?
O3A C13A C14A 122.2(8) . . ?
N12A C13A C14A 114.8(8) . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
C13A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C2A C15A H15A 109.1 . . ?
C2A C15A H15B 109.1 . . ?
H15A C15A H15B 107.8 . . ?
C16A C15A C2A 112.6(7) . . ?
C16A C15A H15A 109.1 . . ?
C16A C15A H15B 109.1 . . ?
O4A C16A C15A 120.9(7) . . ?
O4A C16A C17A 119.5(8) . . ?
C15A C16A C17A 119.5(7) . . ?
C18A C17A C16A 121.1(8) . . ?
C22A C17A C16A 119.0(8) . . ?
C22A C17A C18A 119.9(7) . . ?
C17A C18A H18A 120.1 . . ?
C17A C18A C19A 119.7(8) . . ?
C19A C18A H18A 120.1 . . ?
C18A C19A H19A 120.6 . . ?
C20A C19A C18A 118.8(8) . . ?
C20A C19A H19A 120.6 . . ?
C19A C20A H20A 118.9 . . ?
C19A C20A C21A 122.2(8) . . ?
C21A C20A H20A 118.9 . . ?
C20A C21A H21A 121.1 . . ?
C20A C21A C22A 117.8(8) . . ?
C22A C21A H21A 121.1 . . ?
C17A C22A C21A 121.6(8) . . ?
C17A C22A H22A 119.2 . . ?
C21A C22A H22A 119.2 . . ?
O1D S1D N1D 106.6(3) . . ?
O1D S1D C6D 107.6(3) . . ?
O2D S1D O1D 119.8(4) . . ?
O2D S1D N1D 106.0(3) . . ?
O2D S1D C6D 108.1(3) . . ?
N1D S1D C6D 108.2(3) . . ?
C2D N1D S1D 118.2(5) . . ?
C5D N1D S1D 118.0(5) . . ?
C5D N1D C2D 110.0(6) . . ?
C9D N12D H12D 116.9 . . ?
C13D N12D H12D 116.9 . . ?
C13D N12D C9D 126.3(7) . . ?
N1D C2D H2D 110.6 . . ?
N1D C2D C3D 101.7(7) . . ?
N1D C2D C15D 110.0(6) . . ?
C3D C2D H2D 110.6 . . ?
C15D C2D H2D 110.6 . . ?
C15D C2D C3D 113.1(7) . . ?
C2D C3D H3DA 110.2 . . ?
C2D C3D H3DB 110.2 . . ?
H3DA C3D H3DB 108.5 . . ?
C4D C3D C2D 107.6(8) . . ?
C4D C3D H3DA 110.2 . . ?
C4D C3D H3DB 110.2 . . ?
C3D C4D H4DA 110.4 . . ?
C3D C4D H4DB 110.4 . . ?
C3D C4D C5D 106.5(9) . . ?
H4DA C4D H4DB 108.6 . . ?
C5D C4D H4DA 110.4 . . ?
C5D C4D H4DB 110.4 . . ?
N1D C5D H5DA 110.5 . . ?
N1D C5D H5DB 110.5 . . ?
C4D C5D N1D 105.9(7) . . ?
C4D C5D H5DA 110.5 . . ?
C4D C5D H5DB 110.5 . . ?
H5DA C5D H5DB 108.7 . . ?
C7D C6D S1D 119.7(6) . . ?
C11D C6D S1D 120.0(6) . . ?
C11D C6D C7D 120.4(7) . . ?
C6D C7D H7D 119.7 . . ?
C6D C7D C8D 120.6(7) . . ?
C8D C7D H7D 119.7 . . ?
C7D C8D H8D 121.0 . . ?
C7D C8D C9D 118.1(8) . . ?
C9D C8D H8D 121.0 . . ?
C8D C9D N12D 115.1(7) . . ?
C10D C9D N12D 123.7(7) . . ?
C10D C9D C8D 121.1(7) . . ?
C9D C10D H10D 120.6 . . ?
C9D C10D C11D 118.7(8) . . ?
C11D C10D H10D 120.6 . . ?
C6D C11D C10D 121.1(8) . . ?
C6D C11D H11D 119.4 . . ?
C10D C11D H11D 119.4 . . ?
O3D C13D N12D 125.7(8) . . ?
O3D C13D C14D 120.2(8) . . ?
N12D C13D C14D 114.1(8) . . ?
C13D C14D H14D 109.5 . . ?
C13D C14D H14E 109.5 . . ?
C13D C14D H14F 109.5 . . ?
H14D C14D H14E 109.5 . . ?
H14D C14D H14F 109.5 . . ?
H14E C14D H14F 109.5 . . ?
C2D C15D H15C 108.7 . . ?
C2D C15D H15D 108.7 . . ?
C2D C15D C16D 114.0(7) . . ?
H15C C15D H15D 107.6 . . ?
C16D C15D H15C 108.7 . . ?
C16D C15D H15D 108.7 . . ?
O4D C16D C15D 121.2(7) . . ?
O4D C16D C17D 120.6(8) . . ?
C17D C16D C15D 118.1(7) . . ?
C18D C17D C16D 124.0(8) . . ?
C22D C17D C16D 118.4(8) . . ?
C22D C17D C18D 117.6(7) . . ?
C17D C18D H18D 119.2 . . ?
C19D C18D C17D 121.6(8) . . ?
C19D C18D H18D 119.2 . . ?
C18D C19D H19D 119.7 . . ?
C18D C19D C20D 120.5(8) . . ?
C20D C19D H19D 119.7 . . ?
C19D C20D H20D 120.3 . . ?
C19D C20D C21D 119.4(8) . . ?
C21D C20D H20D 120.3 . . ?
C20D C21D H21D 119.3 . . ?
C20D C21D C22D 121.3(8) . . ?
C22D C21D H21D 119.3 . . ?
C17D C22D H22D 120.2 . . ?
C21D C22D C17D 119.6(8) . . ?
C21D C22D H22D 120.2 . . ?
O1B S1B O2B 119.7(3) . . ?
O1B S1B N1B 107.0(3) . . ?
O1B S1B C6B 106.5(3) . . ?
O2B S1B N1B 107.1(3) . . ?
O2B S1B C6B 106.8(3) . . ?
N1B S1B C6B 109.4(3) . . ?
C2B N1B S1B 119.0(5) . . ?
C5B N1B S1B 120.9(5) . . ?
C5B N1B C2B 109.6(6) . . ?
C9B N12B H12B 116.2 . . ?
C13B N12B H12B 116.2 . . ?
C13B N12B C9B 127.6(7) . . ?
N1B C2B H2B 109.4 . . ?
N1B C2B C3B 103.9(6) . . ?
N1B C2B C15B 110.5(6) . . ?
C3B C2B H2B 109.4 . . ?
C15B C2B H2B 109.4 . . ?
C15B C2B C3B 114.0(6) . . ?
C2B C3B H3BA 110.7 . . ?
C2B C3B H3BB 110.7 . . ?
H3BA C3B H3BB 108.8 . . ?
C4B C3B C2B 105.0(6) . . ?
C4B C3B H3BA 110.7 . . ?
C4B C3B H3BB 110.7 . . ?
C3B C4B H4BA 111.3 . . ?
C3B C4B H4BB 111.3 . . ?
H4BA C4B H4BB 109.2 . . ?
C5B C4B C3B 102.2(6) . . ?
C5B C4B H4BA 111.3 . . ?
C5B C4B H4BB 111.3 . . ?
N1B C5B C4B 104.1(6) . . ?
N1B C5B H5BA 110.9 . . ?
N1B C5B H5BB 110.9 . . ?
C4B C5B H5BA 110.9 . . ?
C4B C5B H5BB 110.9 . . ?
H5BA C5B H5BB 108.9 . . ?
C7B C6B S1B 119.4(5) . . ?
C11B C6B S1B 120.9(6) . . ?
C11B C6B C7B 119.7(6) . . ?
C6B C7B H7B 119.9 . . ?
C8B C7B C6B 120.1(7) . . ?
C8B C7B H7B 119.9 . . ?
C7B C8B H8B 120.0 . . ?
C9B C8B C7B 120.0(7) . . ?
C9B C8B H8B 120.0 . . ?
N12B C9B C10B 117.2(6) . . ?
C8B C9B N12B 123.4(7) . . ?
C8B C9B C10B 119.4(7) . . ?
C9B C10B H10B 119.8 . . ?
C11B C10B C9B 120.4(7) . . ?
C11B C10B H10B 119.8 . . ?
C6B C11B H11B 119.8 . . ?
C10B C11B C6B 120.3(7) . . ?
C10B C11B H11B 119.8 . . ?
O3B C13B N12B 123.3(7) . . ?
O3B C13B C14B 121.0(7) . . ?
N12B C13B C14B 115.7(7) . . ?
C13B C14B H14G 109.5 . . ?
C13B C14B H14H 109.5 . . ?
C13B C14B H14I 109.5 . . ?
H14G C14B H14H 109.5 . . ?
H14G C14B H14I 109.5 . . ?
H14H C14B H14I 109.5 . . ?
C2B C15B H15E 108.9 . . ?
C2B C15B H15F 108.9 . . ?
H15E C15B H15F 107.7 . . ?
C16B C15B C2B 113.6(6) . . ?
C16B C15B H15E 108.9 . . ?
C16B C15B H15F 108.9 . . ?
O4B C16B C15B 122.0(7) . . ?
O4B C16B C17B 120.7(7) . . ?
C15B C16B C17B 117.3(6) . . ?
C18B C17B C16B 123.5(7) . . ?
C22B C17B C16B 117.2(7) . . ?
C22B C17B C18B 119.3(7) . . ?
C17B C18B H18B 120.2 . . ?
C19B C18B C17B 119.6(8) . . ?
C19B C18B H18B 120.2 . . ?
C18B C19B H19B 119.3 . . ?
C20B C19B C18B 121.3(8) . . ?
C20B C19B H19B 119.3 . . ?
C19B C20B H20B 120.3 . . ?
C21B C20B C19B 119.5(8) . . ?
C21B C20B H20B 120.3 . . ?
C20B C21B H21B 119.5 . . ?
C20B C21B C22B 120.9(8) . . ?
C22B C21B H21B 119.5 . . ?
C17B C22B C21B 119.4(7) . . ?
C17B C22B H22B 120.3 . . ?
C21B C22B H22B 120.3 . . ?
O1C S1C N1C 107.0(3) . . ?
O1C S1C C6C 107.1(3) . . ?
O2C S1C O1C 120.2(3) . . ?
O2C S1C N1C 106.5(3) . . ?
O2C S1C C6C 107.3(3) . . ?
N1C S1C C6C 108.4(3) . . ?
C2C N1C S1C 118.8(5) . . ?
C2C N1C C5C 110.9(6) . . ?
C5C N1C S1C 120.3(5) . . ?
C9C N12C H12C 115.7 . . ?
C13C N12C H12C 115.7 . . ?
C13C N12C C9C 128.6(7) . . ?
N1C C2C H2C 110.0 . . ?
N1C C2C C3C 103.9(6) . . ?
N1C C2C C15C 110.2(6) . . ?
C3C C2C H2C 110.0 . . ?
C15C C2C H2C 110.0 . . ?
C15C C2C C3C 112.4(6) . . ?
C2C C3C H3CA 110.9 . . ?
C2C C3C H3CB 110.9 . . ?
H3CA C3C H3CB 108.9 . . ?
C4C C3C C2C 104.3(6) . . ?
C4C C3C H3CA 110.9 . . ?
C4C C3C H3CB 110.9 . . ?
C3C C4C H4CA 111.0 . . ?
C3C C4C H4CB 111.0 . . ?
H4CA C4C H4CB 109.0 . . ?
C5C C4C C3C 103.8(6) . . ?
C5C C4C H4CA 111.0 . . ?
C5C C4C H4CB 111.0 . . ?
N1C C5C C4C 103.1(6) . . ?
N1C C5C H5CA 111.1 . . ?
N1C C5C H5CB 111.1 . . ?
C4C C5C H5CA 111.1 . . ?
C4C C5C H5CB 111.1 . . ?
H5CA C5C H5CB 109.1 . . ?
C7C C6C S1C 118.7(6) . . ?
C11C C6C S1C 121.5(6) . . ?
C11C C6C C7C 119.9(7) . . ?
C6C C7C H7C 119.7 . . ?
C8C C7C C6C 120.6(7) . . ?
C8C C7C H7C 119.7 . . ?
C7C C8C H8C 120.3 . . ?
C7C C8C C9C 119.4(7) . . ?
C9C C8C H8C 120.3 . . ?
C8C C9C N12C 122.3(7) . . ?
C8C C9C C10C 119.4(7) . . ?
C10C C9C N12C 118.3(7) . . ?
C9C C10C H10C 120.0 . . ?
C11C C10C C9C 120.0(7) . . ?
C11C C10C H10C 120.0 . . ?
C6C C11C C10C 120.6(7) . . ?
C6C C11C H11C 119.7 . . ?
C10C C11C H11C 119.7 . . ?
O3C C13C N12C 124.4(7) . . ?
O3C C13C C14C 122.0(7) . . ?
N12C C13C C14C 113.5(7) . . ?
C13C C14C H14J 109.5 . . ?
C13C C14C H14K 109.5 . . ?
C13C C14C H14L 109.5 . . ?
H14J C14C H14K 109.5 . . ?
H14J C14C H14L 109.5 . . ?
H14K C14C H14L 109.5 . . ?
C2C C15C H15G 108.7 . . ?
C2C C15C H15H 108.7 . . ?
H15G C15C H15H 107.6 . . ?
C16C C15C C2C 114.1(6) . . ?
C16C C15C H15G 108.7 . . ?
C16C C15C H15H 108.7 . . ?
O4C C16C C15C 119.8(7) . . ?
O4C C16C C17C 120.8(7) . . ?
C17C C16C C15C 119.4(6) . . ?
C18C C17C C16C 121.7(7) . . ?
C22C C17C C16C 118.4(7) . . ?
C22C C17C C18C 119.8(7) . . ?
C17C C18C H18C 119.8 . . ?
C19C C18C C17C 120.3(8) . . ?
C19C C18C H18C 119.8 . . ?
C18C C19C H19C 119.9 . . ?
C18C C19C C20C 120.2(7) . . ?
C20C C19C H19C 119.9 . . ?
C19C C20C H20C 120.2 . . ?
C21C C20C C19C 119.5(7) . . ?
C21C C20C H20C 120.2 . . ?
C20C C21C H21C 120.0 . . ?
C20C C21C C22C 120.1(7) . . ?
C22C C21C H21C 120.0 . . ?
C17C C22C C21C 120.0(7) . . ?
C17C C22C H22C 120.0 . . ?
C21C C22C H22C 120.0 . . ?
O1S S1S C1S 106.7(5) . . ?
O1S S1S C2S 104.5(5) . . ?
C2S S1S C1S 97.2(6) . . ?
O2S S2S C4S 110.2(5) . . ?
O2S S2S C3S 105.6(5) . . ?
C4S S2S C3S 95.9(6) . . ?
H3SD O3S H3SE 104.6 . . ?
S1S C1S H1SA 109.5 . . ?
S1S C1S H1SB 109.5 . . ?
S1S C1S H1SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
S1S C2S H2SA 109.5 . . ?
S1S C2S H2SB 109.5 . . ?
S1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
S2S C4S H4SA 109.5 . . ?
S2S C4S H4SB 109.5 . . ?
S2S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
S2S C3S H3SA 109.5 . . ?
S2S C3S H3SB 109.5 . . ?
S2S C3S H3SC 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 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
S1A N1A C2A C3A -127.7(6) . . . . ?
S1A N1A C2A C15A 110.3(6) . . . . ?
S1A N1A C5A C4A 149.9(5) . . . . ?
S1A C6A C7A C8A -178.7(6) . . . . ?
S1A C6A C11A C10A 178.9(6) . . . . ?
O1A S1A N1A C2A -47.6(6) . . . . ?
O1A S1A N1A C5A 175.7(5) . . . . ?
O1A S1A C6A C7A -158.0(6) . . . . ?
O1A S1A C6A C11A 21.5(8) . . . . ?
O2A S1A N1A C2A -176.3(5) . . . . ?
O2A S1A N1A C5A 47.0(6) . . . . ?
O2A S1A C6A C7A -27.9(8) . . . . ?
O2A S1A C6A C11A 151.6(6) . . . . ?
O4A C16A C17A C18A -170.6(8) . . . . ?
O4A C16A C17A C22A 9.7(13) . . . . ?
N1A S1A C6A C7A 86.8(7) . . . . ?
N1A S1A C6A C11A -93.7(7) . . . . ?
N1A C2A C3A C4A -31.1(8) . . . . ?
N1A C2A C15A C16A -158.8(7) . . . . ?
N12A C9A C10A C11A -178.7(7) . . . . ?
C2A N1A C5A C4A 10.9(8) . . . . ?
C2A C3A C4A C5A 38.7(8) . . . . ?
C2A C15A C16A O4A 0.4(12) . . . . ?
C2A C15A C16A C17A 177.5(7) . . . . ?
C3A C2A C15A C16A 85.5(9) . . . . ?
C3A C4A C5A N1A -30.5(8) . . . . ?
C5A N1A C2A C3A 12.4(8) . . . . ?
C5A N1A C2A C15A -109.6(7) . . . . ?
C6A S1A N1A C2A 68.0(6) . . . . ?
C6A S1A N1A C5A -68.8(6) . . . . ?
C6A C7A C8A C9A -0.6(12) . . . . ?
C7A C6A C11A C10A -1.7(12) . . . . ?
C7A C8A C9A N12A 178.8(7) . . . . ?
C7A C8A C9A C10A -0.9(12) . . . . ?
C8A C9A C10A C11A 1.1(12) . . . . ?
C9A N12A C13A O3A -2.8(13) . . . . ?
C9A N12A C13A C14A -179.9(7) . . . . ?
C9A C10A C11A C6A 0.2(12) . . . . ?
C11A C6A C7A C8A 1.9(12) . . . . ?
C13A N12A C9A C8A -17.4(12) . . . . ?
C13A N12A C9A C10A 162.4(8) . . . . ?
C15A C2A C3A C4A 87.9(8) . . . . ?
C15A C16A C17A C18A 12.2(12) . . . . ?
C15A C16A C17A C22A -167.4(8) . . . . ?
C16A C17A C18A C19A 177.7(8) . . . . ?
C16A C17A C22A C21A -179.1(8) . . . . ?
C17A C18A C19A C20A 3.3(12) . . . . ?
C18A C17A C22A C21A 1.2(13) . . . . ?
C18A C19A C20A C21A -2.6(12) . . . . ?
C19A C20A C21A C22A 1.1(13) . . . . ?
C20A C21A C22A C17A -0.4(13) . . . . ?
C22A C17A C18A C19A -2.7(12) . . . . ?
S1D N1D C2D C3D 138.3(6) . . . . ?
S1D N1D C2D C15D -101.5(6) . . . . ?
S1D N1D C5D C4D -121.4(8) . . . . ?
S1D C6D C7D C8D 176.6(6) . . . . ?
S1D C6D C11D C10D -177.2(6) . . . . ?
O1D S1D N1D C2D 178.9(5) . . . . ?
O1D S1D N1D C5D -44.7(6) . . . . ?
O1D S1D C6D C7D 29.9(7) . . . . ?
O1D S1D C6D C11D -151.7(6) . . . . ?
O2D S1D N1D C2D 50.2(6) . . . . ?
O2D S1D N1D C5D -173.4(6) . . . . ?
O2D S1D C6D C7D 160.7(6) . . . . ?
O2D S1D C6D C11D -20.9(7) . . . . ?
O4D C16D C17D C18D 176.3(8) . . . . ?
O4D C16D C17D C22D -4.3(12) . . . . ?
N1D S1D C6D C7D -84.9(7) . . . . ?
N1D S1D C6D C11D 93.5(6) . . . . ?
N1D C2D C3D C4D -16.3(10) . . . . ?
N1D C2D C15D C16D -179.8(6) . . . . ?
N12D C9D C10D C11D 176.3(7) . . . . ?
C2D N1D C5D C4D 18.3(10) . . . . ?
C2D C3D C4D C5D 28.3(12) . . . . ?
C2D C15D C16D O4D -5.3(11) . . . . ?
C2D C15D C16D C17D 172.9(7) . . . . ?
C3D C2D C15D C16D -66.9(9) . . . . ?
C3D C4D C5D N1D -28.6(11) . . . . ?
C5D N1D C2D C3D -1.3(8) . . . . ?
C5D N1D C2D C15D 118.8(7) . . . . ?
C6D S1D N1D C2D -65.6(6) . . . . ?
C6D S1D N1D C5D 70.8(6) . . . . ?
C6D C7D C8D C9D 1.4(11) . . . . ?
C7D C6D C11D C10D 1.2(11) . . . . ?
C7D C8D C9D N12D -177.1(7) . . . . ?
C7D C8D C9D C10D -0.4(11) . . . . ?
C8D C9D C10D C11D -0.1(11) . . . . ?
C9D N12D C13D O3D 4.3(13) . . . . ?
C9D N12D C13D C14D -178.3(7) . . . . ?
C9D C10D C11D C6D -0.2(11) . . . . ?
C11D C6D C7D C8D -1.7(11) . . . . ?
C13D N12D C9D C8D -171.9(7) . . . . ?
C13D N12D C9D C10D 11.5(12) . . . . ?
C15D C2D C3D C4D -134.2(9) . . . . ?
C15D C16D C17D C18D -1.9(11) . . . . ?
C15D C16D C17D C22D 177.5(7) . . . . ?
C16D C17D C18D C19D 179.7(8) . . . . ?
C16D C17D C22D C21D -179.9(7) . . . . ?
C17D C18D C19D C20D -0.5(14) . . . . ?
C18D C17D C22D C21D -0.4(12) . . . . ?
C18D C19D C20D C21D 0.9(13) . . . . ?
C19D C20D C21D C22D -1.1(13) . . . . ?
C20D C21D C22D C17D 0.8(12) . . . . ?
C22D C17D C18D C19D 0.3(12) . . . . ?
S1B N1B C2B C3B 144.9(5) . . . . ?
S1B N1B C2B C15B -92.4(6) . . . . ?
S1B N1B C5B C4B -120.8(6) . . . . ?
S1B C6B C7B C8B -179.6(6) . . . . ?
S1B C6B C11B C10B -179.1(6) . . . . ?
O1B S1B N1B C2B 43.3(6) . . . . ?
O1B S1B N1B C5B -175.4(5) . . . . ?
O1B S1B C6B C7B 158.3(6) . . . . ?
O1B S1B C6B C11B -21.5(7) . . . . ?
O2B S1B N1B C2B 172.9(5) . . . . ?
O2B S1B N1B C5B -45.9(6) . . . . ?
O2B S1B C6B C7B 29.3(7) . . . . ?
O2B S1B C6B C11B -150.5(6) . . . . ?
O4B C16B C17B C18B 170.9(8) . . . . ?
O4B C16B C17B C22B -8.7(11) . . . . ?
N1B S1B C6B C7B -86.4(6) . . . . ?
N1B S1B C6B C11B 93.9(7) . . . . ?
N1B C2B C3B C4B -22.9(7) . . . . ?
N1B C2B C15B C16B 171.2(6) . . . . ?
N12B C9B C10B C11B -179.4(7) . . . . ?
C2B N1B C5B C4B 23.7(7) . . . . ?
C2B C3B C4B C5B 37.2(7) . . . . ?
C2B C15B C16B O4B -5.9(11) . . . . ?
C2B C15B C16B C17B 174.7(6) . . . . ?
C3B C2B C15B C16B -72.2(8) . . . . ?
C3B C4B C5B N1B -37.0(7) . . . . ?
C5B N1B C2B C3B -0.4(7) . . . . ?
C5B N1B C2B C15B 122.3(6) . . . . ?
C6B S1B N1B C2B -71.8(6) . . . . ?
C6B S1B N1B C5B 69.5(6) . . . . ?
C6B C7B C8B C9B -2.0(11) . . . . ?
C7B C6B C11B C10B 1.2(11) . . . . ?
C7B C8B C9B N12B -179.4(7) . . . . ?
C7B C8B C9B C10B 2.5(11) . . . . ?
C8B C9B C10B C11B -1.2(11) . . . . ?
C9B N12B C13B O3B 1.6(12) . . . . ?
C9B N12B C13B C14B -177.3(7) . . . . ?
C9B C10B C11B C6B -0.7(12) . . . . ?
C11B C6B C7B C8B 0.1(11) . . . . ?
C13B N12B C9B C8B 20.5(12) . . . . ?
C13B N12B C9B C10B -161.3(7) . . . . ?
C15B C2B C3B C4B -143.2(6) . . . . ?
C15B C16B C17B C18B -9.7(11) . . . . ?
C15B C16B C17B C22B 170.6(7) . . . . ?
C16B C17B C18B C19B -178.0(7) . . . . ?
C16B C17B C22B C21B 178.8(7) . . . . ?
C17B C18B C19B C20B -2.5(12) . . . . ?
C18B C17B C22B C21B -0.8(11) . . . . ?
C18B C19B C20B C21B 2.4(12) . . . . ?
C19B C20B C21B C22B -1.5(12) . . . . ?
C20B C21B C22B C17B 0.8(12) . . . . ?
C22B C17B C18B C19B 1.7(12) . . . . ?
S1C N1C C2C C3C -145.2(5) . . . . ?
S1C N1C C2C C15C 94.2(6) . . . . ?
S1C N1C C5C C4C 122.2(6) . . . . ?
S1C C6C C7C C8C -178.9(6) . . . . ?
S1C C6C C11C C10C 179.6(6) . . . . ?
O1C S1C N1C C2C -45.7(6) . . . . ?
O1C S1C N1C C5C 171.9(5) . . . . ?
O1C S1C C6C C7C -163.6(6) . . . . ?
O1C S1C C6C C11C 16.9(7) . . . . ?
O2C S1C N1C C2C -175.4(5) . . . . ?
O2C S1C N1C C5C 42.2(6) . . . . ?
O2C S1C C6C C7C -33.4(7) . . . . ?
O2C S1C C6C C11C 147.1(6) . . . . ?
O4C C16C C17C C18C -167.8(7) . . . . ?
O4C C16C C17C C22C 9.4(11) . . . . ?
N1C S1C C6C C7C 81.3(7) . . . . ?
N1C S1C C6C C11C -98.2(7) . . . . ?
N1C C2C C3C C4C 21.8(7) . . . . ?
N1C C2C C15C C16C -172.1(6) . . . . ?
N12C C9C C10C C11C -179.0(7) . . . . ?
C2C N1C C5C C4C -22.8(7) . . . . ?
C2C C3C C4C C5C -36.1(7) . . . . ?
C2C C15C C16C O4C 8.4(11) . . . . ?
C2C C15C C16C C17C -170.9(7) . . . . ?
C3C C2C C15C C16C 72.5(9) . . . . ?
C3C C4C C5C N1C 35.8(7) . . . . ?
C5C N1C C2C C3C 0.5(7) . . . . ?
C5C N1C C2C C15C -120.2(6) . . . . ?
C6C S1C N1C C2C 69.5(6) . . . . ?
C6C S1C N1C C5C -72.9(6) . . . . ?
C6C C7C C8C C9C -1.1(12) . . . . ?
C7C C6C C11C C10C 0.1(11) . . . . ?
C7C C8C C9C N12C 179.6(7) . . . . ?
C7C C8C C9C C10C 0.9(12) . . . . ?
C8C C9C C10C C11C -0.3(11) . . . . ?
C9C N12C C13C O3C -0.8(13) . . . . ?
C9C N12C C13C C14C 176.2(7) . . . . ?
C9C C10C C11C C6C -0.3(11) . . . . ?
C11C C6C C7C C8C 0.6(12) . . . . ?
C13C N12C C9C C8C -1.0(12) . . . . ?
C13C N12C C9C C10C 177.7(7) . . . . ?
C15C C2C C3C C4C 141.0(6) . . . . ?
C15C C16C C17C C18C 11.4(11) . . . . ?
C15C C16C C17C C22C -171.4(7) . . . . ?
C16C C17C C18C C19C 177.6(7) . . . . ?
C16C C17C C22C C21C -179.4(7) . . . . ?
C17C C18C C19C C20C 2.0(12) . . . . ?
C18C C17C C22C C21C -2.1(12) . . . . ?
C18C C19C C20C C21C -2.7(12) . . . . ?
C19C C20C C21C C22C 1.0(12) . . . . ?
C20C C21C C22C C17C 1.4(12) . . . . ?
C22C C17C C18C C19C 0.4(12) . . . . ?

# start Validation Reply Form
_vrf_RINTA01_n                   
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The crystals were of very poor quality
;
_vrf_PLAT020_n                   
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.215 Report
RESPONSE: The crystals were of very poor quality
;
_vrf_PLAT340_n                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01204 Ang.  
RESPONSE: The crystals were of very poor quality
;
# end Validation Reply Form

_olex2_submission_special_instructions 'No special instructions were received'
