# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1919364'
loop_
_audit_author_name
_audit_author_address
'Hanbin Song'
;Nankai University
China
;
_audit_update_record             
;
2019-05-29 deposited with the CCDC.	2019-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H24 N2 O6 S2'
_chemical_formula_weight         452.53

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   11.026(2)
_cell_length_b                   15.703(3)
_cell_length_c                   12.684(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.83(3)
_cell_angle_gamma                90
_cell_volume                     2170.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    5246
_cell_measurement_theta_min      1.8692
_cell_measurement_theta_max      27.9584

_exptl_crystal_description       prism
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_F_000             952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.284
_shelx_estimated_absorpt_T_min   0.945
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8501
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   crystalclear
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            24978
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.275
_diffrn_reflns_theta_max         27.893
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5168
_reflns_number_gt                4402
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0896P)²+0.9050P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0094(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5168
_refine_ls_number_parameters     275
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0644
_refine_ls_wR_factor_ref         0.1720
_refine_ls_wR_factor_gt          0.1619
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.49717(5) 0.22919(4) 0.13655(5) 0.02618(19) Uani 1 1 d . . . . .
S2 S 0.25554(6) 0.47356(4) -0.04763(5) 0.03002(19) Uani 1 1 d . . . . .
O1 O 1.0878(2) 0.3281(2) 0.2502(3) 0.0988(12) Uani 1 1 d . . . . .
O2 O 1.0694(3) 0.2554(2) 0.3935(3) 0.0891(11) Uani 1 1 d . . . . .
O3 O 0.48903(17) 0.23805(12) 0.02304(14) 0.0354(4) Uani 1 1 d . . . . .
O4 O 0.46509(17) 0.15055(11) 0.18256(16) 0.0368(5) Uani 1 1 d . . . . .
O5 O 0.36934(17) 0.50105(14) -0.07799(16) 0.0429(5) Uani 1 1 d . . . . .
O6 O 0.19163(19) 0.53187(13) 0.01321(16) 0.0414(5) Uani 1 1 d . . . . .
N1 N 1.0277(3) 0.2871(2) 0.3067(3) 0.0670(10) Uani 1 1 d . . . . .
N2 N 0.41230(17) 0.30305(13) 0.17512(15) 0.0245(4) Uani 1 1 d . . . . .
C1 C 0.6532(2) 0.24746(15) 0.1907(2) 0.0281(5) Uani 1 1 d . . . . .
C2 C 0.7240(2) 0.29831(17) 0.1340(2) 0.0366(6) Uani 1 1 d . . . . .
H2 H 0.688341 0.323810 0.068656 0.044 Uiso 1 1 calc R U . . .
C3 C 0.8464(3) 0.31153(19) 0.1734(3) 0.0460(8) Uani 1 1 d . . . . .
H3 H 0.895951 0.346124 0.135707 0.055 Uiso 1 1 calc R U . . .
C4 C 0.8950(3) 0.2739(2) 0.2676(3) 0.0470(8) Uani 1 1 d . . . . .
C5 C 0.8269(3) 0.2238(2) 0.3268(3) 0.0475(8) Uani 1 1 d . . . . .
H5 H 0.863427 0.199400 0.392598 0.057 Uiso 1 1 calc R U . . .
C6 C 0.7030(3) 0.21002(18) 0.2872(2) 0.0361(6) Uani 1 1 d . . . . .
H6 H 0.653644 0.175716 0.325395 0.043 Uiso 1 1 calc R U . . .
C7 C 0.4024(2) 0.31344(16) 0.29010(18) 0.0272(5) Uani 1 1 d . . . . .
H7A H 0.464591 0.278450 0.335261 0.033 Uiso 1 1 calc R U . . .
H7B H 0.319727 0.296919 0.304275 0.033 Uiso 1 1 calc R U . . .
C8 C 0.4257(2) 0.40908(16) 0.31136(19) 0.0285(5) Uani 1 1 d . . . . .
C9 C 0.5646(3) 0.42778(17) 0.3343(2) 0.0353(6) Uani 1 1 d . . . . .
H9A H 0.577623 0.489240 0.343472 0.053 Uiso 1 1 calc R U . . .
H9B H 0.603513 0.407832 0.274350 0.053 Uiso 1 1 calc R U . . .
H9C H 0.600828 0.398168 0.399574 0.053 Uiso 1 1 calc R U . . .
C10 C 0.3630(3) 0.44174(19) 0.4031(2) 0.0390(7) Uani 1 1 d . . . . .
H10A H 0.370245 0.503887 0.407458 0.058 Uiso 1 1 calc R U . . .
H10B H 0.402512 0.416454 0.470365 0.058 Uiso 1 1 calc R U . . .
H10C H 0.276034 0.425782 0.390382 0.058 Uiso 1 1 calc R U . . .
C11 C 0.3680(3) 0.44821(16) 0.2041(2) 0.0320(6) Uani 1 1 d . . . . .
H11A H 0.278568 0.456089 0.202154 0.038 Uiso 1 1 calc R U . . .
H11B H 0.405363 0.504332 0.193859 0.038 Uiso 1 1 calc R U . . .
C12 C 0.3926(2) 0.38612(15) 0.11657(18) 0.0257(5) Uani 1 1 d . . . . .
H12 H 0.468551 0.403087 0.087789 0.031 Uiso 1 1 calc R U . . .
C13 C 0.2844(2) 0.37614(16) 0.02489(19) 0.0282(5) Uani 1 1 d . . . . .
H13A H 0.209954 0.359105 0.054383 0.034 Uiso 1 1 calc R U . . .
H13B H 0.303447 0.330638 -0.024066 0.034 Uiso 1 1 calc R U . . .
C14 C 0.1554(2) 0.44641(16) -0.16510(19) 0.0277(5) Uani 1 1 d . . . . .
C15 C 0.2032(2) 0.41148(18) -0.2503(2) 0.0362(6) Uani 1 1 d . . . . .
H15 H 0.288329 0.399130 -0.244039 0.043 Uiso 1 1 calc R U . . .
C16 C 0.1251(3) 0.3947(2) -0.3451(2) 0.0409(7) Uani 1 1 d . . . . .
H16 H 0.157296 0.370058 -0.403355 0.049 Uiso 1 1 calc R U . . .
C17 C 0.0002(3) 0.41352(18) -0.3557(2) 0.0376(6) Uani 1 1 d . . . . .
C18 C -0.0452(2) 0.44803(18) -0.2690(2) 0.0372(6) Uani 1 1 d . . . . .
H18 H -0.130284 0.460687 -0.275366 0.045 Uiso 1 1 calc R U . . .
C19 C 0.0306(2) 0.46462(17) -0.1729(2) 0.0328(6) Uani 1 1 d . . . . .
H19 H -0.002003 0.487822 -0.113980 0.039 Uiso 1 1 calc R U . . .
C20 C -0.0849(3) 0.3970(2) -0.4592(3) 0.0555(9) Uani 1 1 d . . . . .
H20A H -0.108592 0.336764 -0.463051 0.083 Uiso 1 1 calc R U . . .
H20B H -0.042640 0.410974 -0.519591 0.083 Uiso 1 1 calc R U . . .
H20C H -0.158425 0.432436 -0.462090 0.083 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 O4 1.4332(19) . ?
S1 O3 1.4355(19) . ?
S1 N2 1.613(2) . ?
S1 C1 1.775(3) . ?
S2 O5 1.4343(19) . ?
S2 O6 1.448(2) . ?
S2 C14 1.765(3) . ?
S2 C13 1.788(3) . ?
O1 N1 1.230(5) . ?
O2 N1 1.231(5) . ?
N1 C4 1.486(4) . ?
N2 C7 1.488(3) . ?
N2 C12 1.500(3) . ?
C1 C2 1.391(4) . ?
C1 C6 1.392(4) . ?
C2 C3 1.381(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.366(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(5) . ?
C5 C6 1.398(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.541(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C10 1.531(3) . ?
C8 C11 1.539(3) . ?
C8 C9 1.542(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.533(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.540(3) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.386(4) . ?
C14 C19 1.394(3) . ?
C15 C16 1.393(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(4) . ?
C17 C20 1.515(4) . ?
C18 C19 1.393(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
O4 S1 O3 120.70(12) . . ?
O4 S1 N2 107.77(11) . . ?
O3 S1 N2 106.54(11) . . ?
O4 S1 C1 105.48(12) . . ?
O3 S1 C1 106.26(12) . . ?
N2 S1 C1 109.85(11) . . ?
O5 S2 O6 118.04(13) . . ?
O5 S2 C14 107.82(12) . . ?
O6 S2 C14 108.05(12) . . ?
O5 S2 C13 107.54(12) . . ?
O6 S2 C13 109.24(12) . . ?
C14 S2 C13 105.45(12) . . ?
O1 N1 O2 124.9(3) . . ?
O1 N1 C4 118.0(4) . . ?
O2 N1 C4 117.1(4) . . ?
C7 N2 C12 111.27(18) . . ?
C7 N2 S1 120.63(16) . . ?
C12 N2 S1 121.47(16) . . ?
C2 C1 C6 121.3(2) . . ?
C2 C1 S1 118.7(2) . . ?
C6 C1 S1 120.0(2) . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C4 C3 C2 118.8(3) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 123.2(3) . . ?
C3 C4 N1 117.8(3) . . ?
C5 C4 N1 119.1(3) . . ?
C4 C5 C6 118.3(3) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
C1 C6 C5 118.9(3) . . ?
C1 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
N2 C7 C8 104.06(19) . . ?
N2 C7 H7A 110.9 . . ?
C8 C7 H7A 110.9 . . ?
N2 C7 H7B 110.9 . . ?
C8 C7 H7B 110.9 . . ?
H7A C7 H7B 109.0 . . ?
C10 C8 C11 111.4(2) . . ?
C10 C8 C7 112.1(2) . . ?
C11 C8 C7 101.49(19) . . ?
C10 C8 C9 110.1(2) . . ?
C11 C8 C9 110.8(2) . . ?
C7 C8 C9 110.7(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C8 106.9(2) . . ?
C12 C11 H11A 110.3 . . ?
C8 C11 H11A 110.3 . . ?
C12 C11 H11B 110.3 . . ?
C8 C11 H11B 110.3 . . ?
H11A C11 H11B 108.6 . . ?
N2 C12 C11 102.87(18) . . ?
N2 C12 C13 108.78(19) . . ?
C11 C12 C13 114.1(2) . . ?
N2 C12 H12 110.3 . . ?
C11 C12 H12 110.3 . . ?
C13 C12 H12 110.3 . . ?
C12 C13 S2 110.94(17) . . ?
C12 C13 H13A 109.5 . . ?
S2 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
S2 C13 H13B 109.5 . . ?
H13A C13 H13B 108.0 . . ?
C15 C14 C19 121.0(2) . . ?
C15 C14 S2 119.33(19) . . ?
C19 C14 S2 119.5(2) . . ?
C14 C15 C16 119.3(2) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C15 C16 C17 120.9(3) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C18 C17 C16 118.6(3) . . ?
C18 C17 C20 120.2(3) . . ?
C16 C17 C20 121.2(3) . . ?
C17 C18 C19 121.7(2) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C18 C19 C14 118.5(3) . . ?
C18 C19 H19 120.8 . . ?
C14 C19 H19 120.8 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
O4 S1 N2 C7 50.6(2) . . . . ?
O3 S1 N2 C7 -178.51(17) . . . . ?
C1 S1 N2 C7 -63.8(2) . . . . ?
O4 S1 N2 C12 -160.43(17) . . . . ?
O3 S1 N2 C12 -29.6(2) . . . . ?
C1 S1 N2 C12 85.1(2) . . . . ?
O4 S1 C1 C2 155.6(2) . . . . ?
O3 S1 C1 C2 26.4(2) . . . . ?
N2 S1 C1 C2 -88.5(2) . . . . ?
O4 S1 C1 C6 -23.3(2) . . . . ?
O3 S1 C1 C6 -152.6(2) . . . . ?
N2 S1 C1 C6 92.6(2) . . . . ?
C6 C1 C2 C3 0.6(4) . . . . ?
S1 C1 C2 C3 -178.3(2) . . . . ?
C1 C2 C3 C4 0.1(4) . . . . ?
C2 C3 C4 C5 -0.9(5) . . . . ?
C2 C3 C4 N1 178.3(3) . . . . ?
O1 N1 C4 C3 -2.9(5) . . . . ?
O2 N1 C4 C3 177.5(3) . . . . ?
O1 N1 C4 C5 176.3(3) . . . . ?
O2 N1 C4 C5 -3.3(5) . . . . ?
C3 C4 C5 C6 1.0(5) . . . . ?
N1 C4 C5 C6 -178.1(3) . . . . ?
C2 C1 C6 C5 -0.4(4) . . . . ?
S1 C1 C6 C5 178.5(2) . . . . ?
C4 C5 C6 C1 -0.4(4) . . . . ?
C12 N2 C7 C8 -21.4(2) . . . . ?
S1 N2 C7 C8 130.43(18) . . . . ?
N2 C7 C8 C10 152.9(2) . . . . ?
N2 C7 C8 C11 34.0(2) . . . . ?
N2 C7 C8 C9 -83.6(2) . . . . ?
C10 C8 C11 C12 -155.2(2) . . . . ?
C7 C8 C11 C12 -35.7(3) . . . . ?
C9 C8 C11 C12 81.9(2) . . . . ?
C7 N2 C12 C11 -0.7(2) . . . . ?
S1 N2 C12 C11 -152.31(17) . . . . ?
C7 N2 C12 C13 -122.1(2) . . . . ?
S1 N2 C12 C13 86.3(2) . . . . ?
C8 C11 C12 N2 23.0(3) . . . . ?
C8 C11 C12 C13 140.6(2) . . . . ?
N2 C12 C13 S2 179.60(15) . . . . ?
C11 C12 C13 S2 65.4(2) . . . . ?
O5 S2 C13 C12 52.4(2) . . . . ?
O6 S2 C13 C12 -76.8(2) . . . . ?
C14 S2 C13 C12 167.26(17) . . . . ?
O5 S2 C14 C15 33.4(3) . . . . ?
O6 S2 C14 C15 162.0(2) . . . . ?
C13 S2 C14 C15 -81.3(2) . . . . ?
O5 S2 C14 C19 -143.2(2) . . . . ?
O6 S2 C14 C19 -14.6(2) . . . . ?
C13 S2 C14 C19 102.2(2) . . . . ?
C19 C14 C15 C16 0.2(4) . . . . ?
S2 C14 C15 C16 -176.3(2) . . . . ?
C14 C15 C16 C17 0.8(5) . . . . ?
C15 C16 C17 C18 -1.1(5) . . . . ?
C15 C16 C17 C20 178.8(3) . . . . ?
C16 C17 C18 C19 0.4(4) . . . . ?
C20 C17 C18 C19 -179.5(3) . . . . ?
C17 C18 C19 C14 0.6(4) . . . . ?
C15 C14 C19 C18 -0.9(4) . . . . ?
S2 C14 C19 C18 175.6(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C19 H19 O6 0.95 2.63 3.410(4) 139.6 3_565 yes
C15 H15 O4 0.95 2.41 3.282(3) 151.6 4_565 yes
C13 H13B O3 0.99 2.51 3.132(3) 120.9 . yes
C12 H12 O5 1.00 2.35 3.266(3) 151.0 3_665 yes
C7 H7B O1 0.99 2.59 3.435(4) 143.2 1_455 yes
C7 H7A O3 0.99 2.37 3.071(3) 127.2 4_566 yes

_refine_diff_density_max         0.445
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.067

####################################################################### 
# 
# 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_shelxl_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1919368'
loop_
_audit_author_name
_audit_author_address
'Hanbin Song'
;Nankai University
China
;
_audit_update_record             
;
2019-05-29 deposited with the CCDC.	2019-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H23 Cl N2 O4 S2'
_chemical_formula_weight         503.01

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.622(2)
_cell_length_b                   10.722(2)
_cell_length_c                   11.698(2)
_cell_angle_alpha                78.63(3)
_cell_angle_beta                 78.84(3)
_cell_angle_gamma                67.46(3)
_cell_volume                     1196.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    3594
_cell_measurement_theta_min      1.7910
_cell_measurement_theta_max      27.9464

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_F_000             524
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.368
_shelx_estimated_absorpt_T_min   0.930
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8227
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   crystalclear
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            14274
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.076
_diffrn_reflns_theta_max         27.853
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5654
_reflns_number_gt                4318
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0647P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5654
_refine_ls_number_parameters     300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1190
_refine_ls_wR_factor_gt          0.1104
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.91589(5) -0.04906(4) 0.23826(4) 0.03305(13) Uani 1 1 d . . . . .
S2 S 1.20002(4) 0.24795(5) 0.12318(4) 0.03247(13) Uani 1 1 d . . . . .
Cl1 Cl 0.34744(5) 0.57784(5) -0.27640(5) 0.04645(15) Uani 1 1 d . . . . .
O1 O 1.04240(13) -0.08800(13) 0.28610(12) 0.0440(3) Uani 1 1 d . . . . .
O2 O 0.87860(15) -0.14952(13) 0.20346(12) 0.0447(3) Uani 1 1 d . . . . .
O3 O 1.34068(13) 0.17788(14) 0.14507(13) 0.0462(4) Uani 1 1 d . . . . .
O4 O 1.16977(13) 0.35360(13) 0.02390(11) 0.0383(3) Uani 1 1 d . . . . .
N1 N 0.92936(15) 0.06004(14) 0.11874(12) 0.0289(3) Uani 1 1 d . . . . .
N2 N 0.80854(15) 0.11471(14) 0.06344(12) 0.0295(3) Uani 1 1 d . . . . .
C1 C 0.78110(18) 0.03921(17) 0.33848(14) 0.0296(4) Uani 1 1 d . . . . .
C2 C 0.8108(2) 0.08022(18) 0.43331(16) 0.0364(4) Uani 1 1 d . . . . .
H2 H 0.903145 0.064676 0.441234 0.044 Uiso 1 1 calc R U . . .
C3 C 0.7043(2) 0.14358(19) 0.51532(17) 0.0434(5) Uani 1 1 d . . . . .
H3 H 0.724083 0.171467 0.579867 0.052 Uiso 1 1 calc R U . . .
C4 C 0.5690(2) 0.16710(19) 0.50494(18) 0.0449(5) Uani 1 1 d . . . . .
C5 C 0.5415(2) 0.1301(2) 0.40780(19) 0.0430(5) Uani 1 1 d . . . . .
H5 H 0.448840 0.148973 0.398349 0.052 Uiso 1 1 calc R U . . .
C6 C 0.6456(2) 0.06663(19) 0.32499(16) 0.0361(4) Uani 1 1 d . . . . .
H6 H 0.625027 0.041812 0.259159 0.043 Uiso 1 1 calc R U . . .
C7 C 0.4536(3) 0.2332(3) 0.5971(2) 0.0717(8) Uani 1 1 d . . . . .
H7A H 0.442785 0.328952 0.592430 0.108 Uiso 1 1 calc R U . . .
H7B H 0.475338 0.185489 0.675400 0.108 Uiso 1 1 calc R U . . .
H7C H 0.367780 0.227923 0.583182 0.108 Uiso 1 1 calc R U . . .
C8 C 0.97755(17) 0.17236(17) 0.12756(15) 0.0280(4) Uani 1 1 d . . . . .
H8 H 0.940489 0.205056 0.205950 0.034 Uiso 1 1 calc R U . . .
C9 C 1.13444(18) 0.12231(18) 0.11090(16) 0.0319(4) Uani 1 1 d . . . . .
H9A H 1.169503 0.092154 0.032338 0.038 Uiso 1 1 calc R U . . .
H9B H 1.169419 0.042289 0.170489 0.038 Uiso 1 1 calc R U . . .
C10 C 1.10056(17) 0.31766(17) 0.25020(15) 0.0290(4) Uani 1 1 d . . . . .
C11 C 1.1161(2) 0.23733(19) 0.35902(16) 0.0383(4) Uani 1 1 d . . . . .
H11 H 1.188110 0.150819 0.366165 0.046 Uiso 1 1 calc R U . . .
C12 C 1.0265(2) 0.2839(2) 0.45636(17) 0.0416(5) Uani 1 1 d . . . . .
H12 H 1.036760 0.228292 0.530500 0.050 Uiso 1 1 calc R U . . .
C13 C 0.9212(2) 0.4109(2) 0.44836(16) 0.0372(4) Uani 1 1 d . . . . .
C14 C 0.91152(18) 0.49201(19) 0.34019(16) 0.0351(4) Uani 1 1 d . . . . .
H14 H 0.844024 0.581330 0.334348 0.042 Uiso 1 1 calc R U . . .
C15 C 0.99820(18) 0.44580(18) 0.24006(16) 0.0320(4) Uani 1 1 d . . . . .
H15 H 0.987594 0.501050 0.165774 0.038 Uiso 1 1 calc R U . . .
C16 C 0.8185(2) 0.4546(2) 0.55468(18) 0.0519(6) Uani 1 1 d . . . . .
H16A H 0.731022 0.448690 0.546131 0.078 Uiso 1 1 calc R U . . .
H16B H 0.804218 0.548795 0.561677 0.078 Uiso 1 1 calc R U . . .
H16C H 0.853353 0.394711 0.625383 0.078 Uiso 1 1 calc R U . . .
C17 C 0.90770(18) 0.28256(18) 0.03078(15) 0.0303(4) Uani 1 1 d . . . . .
H17A H 0.869054 0.373943 0.056620 0.036 Uiso 1 1 calc R U . . .
H17B H 0.972493 0.284265 -0.042270 0.036 Uiso 1 1 calc R U . . .
C18 C 0.79580(18) 0.23668(17) 0.01391(14) 0.0275(4) Uani 1 1 d . . . . .
C19 C 0.68520(17) 0.31889(17) -0.05724(14) 0.0284(4) Uani 1 1 d . . . . .
C20 C 0.5817(2) 0.2725(2) -0.06652(16) 0.0357(4) Uani 1 1 d . . . . .
H20 H 0.582760 0.185900 -0.026789 0.043 Uiso 1 1 calc R U . . .
C21 C 0.47787(19) 0.3525(2) -0.13341(17) 0.0383(4) Uani 1 1 d . . . . .
H21 H 0.407336 0.321356 -0.139837 0.046 Uiso 1 1 calc R U . . .
C22 C 0.47744(18) 0.47855(19) -0.19102(15) 0.0328(4) Uani 1 1 d . . . . .
C23 C 0.57669(19) 0.52731(19) -0.18132(17) 0.0373(4) Uani 1 1 d . . . . .
H23 H 0.574338 0.614696 -0.220005 0.045 Uiso 1 1 calc R U . . .
C24 C 0.68033(19) 0.44616(19) -0.11385(17) 0.0355(4) Uani 1 1 d . . . . .
H24 H 0.749414 0.478823 -0.106420 0.043 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 O2 1.4301(13) . ?
S1 O1 1.4360(14) . ?
S1 N1 1.6582(15) . ?
S1 C1 1.7518(19) . ?
S2 O3 1.4401(14) . ?
S2 O4 1.4429(14) . ?
S2 C10 1.7628(19) . ?
S2 C9 1.7763(18) . ?
Cl1 C22 1.7393(19) . ?
N1 N2 1.4157(19) . ?
N1 C8 1.505(2) . ?
N2 C18 1.288(2) . ?
C1 C6 1.388(2) . ?
C1 C2 1.399(2) . ?
C2 C3 1.382(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(3) . ?
C4 C7 1.514(3) . ?
C5 C6 1.376(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.527(2) . ?
C8 C17 1.534(2) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C15 1.387(2) . ?
C10 C11 1.389(2) . ?
C11 C12 1.375(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(3) . ?
C13 C16 1.507(3) . ?
C14 C15 1.388(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.507(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.465(2) . ?
C19 C24 1.381(2) . ?
C19 C20 1.398(2) . ?
C20 C21 1.382(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.375(2) . ?
C23 C24 1.387(3) . ?
C23 H23 0.9500 . ?
C24 H24 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
O2 S1 O1 120.30(9) . . ?
O2 S1 N1 106.79(8) . . ?
O1 S1 N1 104.66(8) . . ?
O2 S1 C1 108.24(9) . . ?
O1 S1 C1 108.27(9) . . ?
N1 S1 C1 108.00(8) . . ?
O3 S2 O4 119.07(9) . . ?
O3 S2 C10 109.14(9) . . ?
O4 S2 C10 107.97(8) . . ?
O3 S2 C9 107.26(9) . . ?
O4 S2 C9 108.89(8) . . ?
C10 S2 C9 103.39(8) . . ?
N2 N1 C8 109.94(12) . . ?
N2 N1 S1 112.06(11) . . ?
C8 N1 S1 118.47(10) . . ?
C18 N2 N1 108.16(14) . . ?
C6 C1 C2 120.12(17) . . ?
C6 C1 S1 120.27(13) . . ?
C2 C1 S1 119.61(14) . . ?
C3 C2 C1 119.26(18) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 121.06(18) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 118.70(18) . . ?
C3 C4 C7 120.6(2) . . ?
C5 C4 C7 120.7(2) . . ?
C6 C5 C4 121.37(19) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C1 119.41(17) . . ?
C5 C6 H6 120.3 . . ?
C1 C6 H6 120.3 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C9 110.57(13) . . ?
N1 C8 C17 101.09(12) . . ?
C9 C8 C17 115.40(15) . . ?
N1 C8 H8 109.8 . . ?
C9 C8 H8 109.8 . . ?
C17 C8 H8 109.8 . . ?
C8 C9 S2 113.47(12) . . ?
C8 C9 H9A 108.9 . . ?
S2 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
S2 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C15 C10 C11 120.39(17) . . ?
C15 C10 S2 120.14(14) . . ?
C11 C10 S2 119.13(14) . . ?
C12 C11 C10 119.54(17) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 121.29(18) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C14 C13 C12 118.23(17) . . ?
C14 C13 C16 121.75(19) . . ?
C12 C13 C16 119.98(19) . . ?
C13 C14 C15 121.48(17) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C10 C15 C14 118.94(17) . . ?
C10 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C8 101.94(14) . . ?
C18 C17 H17A 111.4 . . ?
C8 C17 H17A 111.4 . . ?
C18 C17 H17B 111.4 . . ?
C8 C17 H17B 111.4 . . ?
H17A C17 H17B 109.2 . . ?
N2 C18 C19 121.91(15) . . ?
N2 C18 C17 114.16(15) . . ?
C19 C18 C17 123.86(15) . . ?
C24 C19 C20 119.05(17) . . ?
C24 C19 C18 119.73(16) . . ?
C20 C19 C18 121.20(16) . . ?
C21 C20 C19 120.07(18) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 119.46(17) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C23 C22 C21 121.46(17) . . ?
C23 C22 Cl1 119.36(15) . . ?
C21 C22 Cl1 119.18(14) . . ?
C22 C23 C24 118.56(18) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
C19 C24 C23 121.38(17) . . ?
C19 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?

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
O2 S1 N1 N2 54.54(13) . . . . ?
O1 S1 N1 N2 -176.87(10) . . . . ?
C1 S1 N1 N2 -61.68(12) . . . . ?
O2 S1 N1 C8 -175.79(12) . . . . ?
O1 S1 N1 C8 -47.20(14) . . . . ?
C1 S1 N1 C8 67.99(14) . . . . ?
C8 N1 N2 C18 14.76(17) . . . . ?
S1 N1 N2 C18 148.72(12) . . . . ?
O2 S1 C1 C6 -36.12(17) . . . . ?
O1 S1 C1 C6 -168.04(14) . . . . ?
N1 S1 C1 C6 79.15(16) . . . . ?
O2 S1 C1 C2 142.94(15) . . . . ?
O1 S1 C1 C2 11.02(17) . . . . ?
N1 S1 C1 C2 -101.78(15) . . . . ?
C6 C1 C2 C3 2.4(3) . . . . ?
S1 C1 C2 C3 -176.70(14) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C2 C3 C4 C5 -2.3(3) . . . . ?
C2 C3 C4 C7 178.35(19) . . . . ?
C3 C4 C5 C6 2.4(3) . . . . ?
C7 C4 C5 C6 -178.23(19) . . . . ?
C4 C5 C6 C1 -0.1(3) . . . . ?
C2 C1 C6 C5 -2.3(3) . . . . ?
S1 C1 C6 C5 176.80(14) . . . . ?
N2 N1 C8 C9 -144.22(14) . . . . ?
S1 N1 C8 C9 85.14(16) . . . . ?
N2 N1 C8 C17 -21.51(16) . . . . ?
S1 N1 C8 C17 -152.15(12) . . . . ?
N1 C8 C9 S2 -178.73(11) . . . . ?
C17 C8 C9 S2 67.35(17) . . . . ?
O3 S2 C9 C8 161.19(13) . . . . ?
O4 S2 C9 C8 -68.71(15) . . . . ?
C10 S2 C9 C8 45.92(15) . . . . ?
O3 S2 C10 C15 140.50(14) . . . . ?
O4 S2 C10 C15 9.72(16) . . . . ?
C9 S2 C10 C15 -105.57(15) . . . . ?
O3 S2 C10 C11 -46.21(16) . . . . ?
O4 S2 C10 C11 -177.00(14) . . . . ?
C9 S2 C10 C11 67.71(16) . . . . ?
C15 C10 C11 C12 2.0(3) . . . . ?
S2 C10 C11 C12 -171.26(14) . . . . ?
C10 C11 C12 C13 -0.7(3) . . . . ?
C11 C12 C13 C14 -2.3(3) . . . . ?
C11 C12 C13 C16 175.47(18) . . . . ?
C12 C13 C14 C15 4.1(3) . . . . ?
C16 C13 C14 C15 -173.59(17) . . . . ?
C11 C10 C15 C14 -0.2(3) . . . . ?
S2 C10 C15 C14 172.97(12) . . . . ?
C13 C14 C15 C10 -2.9(3) . . . . ?
N1 C8 C17 C18 19.17(15) . . . . ?
C9 C8 C17 C18 138.47(14) . . . . ?
N1 N2 C18 C19 176.23(14) . . . . ?
N1 N2 C18 C17 -0.79(18) . . . . ?
C8 C17 C18 N2 -12.67(18) . . . . ?
C8 C17 C18 C19 170.37(15) . . . . ?
N2 C18 C19 C24 -176.42(16) . . . . ?
C17 C18 C19 C24 0.3(2) . . . . ?
N2 C18 C19 C20 5.3(2) . . . . ?
C17 C18 C19 C20 -177.93(15) . . . . ?
C24 C19 C20 C21 1.2(3) . . . . ?
C18 C19 C20 C21 179.46(16) . . . . ?
C19 C20 C21 C22 0.1(3) . . . . ?
C20 C21 C22 C23 -1.3(3) . . . . ?
C20 C21 C22 Cl1 179.28(14) . . . . ?
C21 C22 C23 C24 1.2(3) . . . . ?
Cl1 C22 C23 C24 -179.36(15) . . . . ?
C20 C19 C24 C23 -1.3(3) . . . . ?
C18 C19 C24 C23 -179.56(17) . . . . ?
C22 C23 C24 C19 0.1(3) . . . . ?

_refine_diff_density_max         0.269
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.053

