# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_cu_20240201wsf_2_6_cl_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2363697'
loop_
_audit_author_name
_audit_author_address
'Sheng-Feng Wu'
;Fudan University
China
;
_audit_update_record             
;
2024-06-19 deposited with the CCDC.	2025-03-17 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            'C34 H37 Cl N2 O8 S'
_chemical_formula_weight         669.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'

_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'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'x+1/2, -y+1/2, -z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'-x, -y, z+1/2'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   19.2905(2)
_cell_length_b                   19.2905(2)
_cell_length_c                   21.2551(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7909.5(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    301(2)
_cell_measurement_reflns_used    8206
_cell_measurement_theta_min      3.0937
_cell_measurement_theta_max      42.4881

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_F_000             2816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.726
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      301(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'd8 venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            112269
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_av_R_equivalents  0.2242
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.094
_diffrn_reflns_theta_max         65.165
_diffrn_reflns_theta_full        65.165
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6760
_reflns_number_gt                3891
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.759
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0847P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1183 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.057(13)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         6760
_refine_ls_number_parameters     425
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0557
_refine_ls_wR_factor_ref         0.1590
_refine_ls_wR_factor_gt          0.1321
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_restrained_S_all      0.965
_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
Cl1 Cl 0.48711(14) 0.36828(11) 0.57860(13) 0.1509(10) Uani 1 1 d . . . . .
S1 S 0.56463(8) -0.09563(8) 0.65519(8) 0.0844(4) Uani 1 1 d . . . . .
O2 O 0.3045(2) 0.1973(2) 0.8014(2) 0.0898(12) Uani 1 1 d . . . . .
O3 O 0.5684(2) 0.0552(2) 0.6910(2) 0.1029(14) Uani 1 1 d . . . . .
O4 O 0.3822(2) 0.2825(2) 0.7796(2) 0.1009(14) Uani 1 1 d . . . . .
O5 O 0.2974(2) -0.0099(2) 0.5824(2) 0.0938(13) Uani 1 1 d . . . . .
O6 O 0.3012(2) 0.0718(3) 0.6568(2) 0.1027(14) Uani 1 1 d . . . . .
O7 O 0.4009(3) -0.0701(3) 0.7218(2) 0.1102(14) Uani 1 1 d . . . . .
O8 O 0.5737(2) -0.1004(3) 0.7218(2) 0.1117(15) Uani 1 1 d . . . . .
O9 O 0.5363(2) -0.1525(2) 0.6205(3) 0.1091(16) Uani 1 1 d . . . . .
N1A N 0.5079(2) -0.0309(2) 0.6403(2) 0.0726(12) Uani 1 1 d . . . . .
C1 C 0.8459(5) -0.0313(5) 0.5456(6) 0.175(5) Uani 1 1 d . . . . .
H3 H 0.867241 -0.074818 0.535288 0.262 Uiso 1 1 calc R U . . .
H4 H 0.872960 -0.008178 0.577182 0.262 Uiso 1 1 calc R U . . .
H1 H 0.843420 -0.002883 0.508640 0.262 Uiso 1 1 calc R U . . .
C2 C 0.7720(4) -0.0444(4) 0.5710(5) 0.114(3) Uani 1 1 d . . . . .
C3 C 0.7602(4) -0.0342(4) 0.6343(4) 0.107(2) Uani 1 1 d . . . . .
H5 H 0.796179 -0.018891 0.659931 0.128 Uiso 1 1 calc R U . . .
C4 C 0.6958(3) -0.0465(3) 0.6601(3) 0.0908(18) Uani 1 1 d . . . . .
H6 H 0.688251 -0.039315 0.702768 0.109 Uiso 1 1 calc R U . . .
C5 C 0.6433(3) -0.0693(3) 0.6225(3) 0.0739(15) Uani 1 1 d . . . . .
C6 C 0.5156(3) 0.0345(3) 0.6664(3) 0.0831(17) Uani 1 1 d . . . . .
C7 C 0.4473(3) 0.0723(3) 0.6594(3) 0.0697(13) Uani 1 1 d . . . . .
H10 H 0.423122 0.070725 0.699925 0.084 Uiso 1 1 calc R U . . .
C8 C 0.4561(3) 0.1468(3) 0.6408(3) 0.0747(15) Uani 1 1 d . . . . .
C9 C 0.4196(3) 0.2011(3) 0.6705(3) 0.0757(15) Uani 1 1 d . . . . .
C10 C 0.3564(3) 0.2278(4) 0.7681(3) 0.0856(17) Uani 1 1 d . . . . .
C11 C 0.2821(3) 0.2277(3) 0.8628(3) 0.0913(19) Uani 1 1 d . . . . .
C12 C 0.2238(4) 0.1794(4) 0.8809(4) 0.120(3) Uani 1 1 d . . . . .
H11 H 0.241644 0.133268 0.886042 0.180 Uiso 1 1 calc R U . . .
H12 H 0.189162 0.179511 0.848496 0.180 Uiso 1 1 calc R U . . .
H2 H 0.203542 0.194680 0.919770 0.180 Uiso 1 1 calc R U . . .
C13 C 0.6547(4) -0.0784(3) 0.5596(3) 0.0922(18) Uani 1 1 d . . . . .
H8 H 0.618705 -0.093820 0.534084 0.111 Uiso 1 1 calc R U . . .
C14 C 0.7174(5) -0.0654(4) 0.5341(4) 0.116(2) Uani 1 1 d . . . . .
H7 H 0.723713 -0.070785 0.490949 0.139 Uiso 1 1 calc R U . . .
C15 C 0.4378(3) -0.0464(3) 0.6183(2) 0.0705(14) Uani 1 1 d . . . . .
H9 H 0.438708 -0.070040 0.577541 0.085 Uiso 1 1 calc R U . . .
C16 C 0.4068(3) 0.0283(3) 0.6123(3) 0.0701(14) Uani 1 1 d . . . . .
H31 H 0.417378 0.045457 0.570024 0.084 Uiso 1 1 calc R U . . .
C17 C 0.2529(4) 0.2996(4) 0.8522(4) 0.121(3) Uani 1 1 d . . . . .
H15 H 0.226239 0.313312 0.888232 0.182 Uiso 1 1 calc R U . . .
H14 H 0.223624 0.299253 0.815627 0.182 Uiso 1 1 calc R U . . .
H13 H 0.290210 0.331743 0.845932 0.182 Uiso 1 1 calc R U . . .
C18 C 0.3414(4) 0.2261(5) 0.9077(3) 0.130(3) Uani 1 1 d . . . . .
H17 H 0.379199 0.252703 0.890864 0.195 Uiso 1 1 calc R U . . .
H16 H 0.356053 0.179092 0.914002 0.195 Uiso 1 1 calc R U . . .
H18 H 0.327215 0.245686 0.947197 0.195 Uiso 1 1 calc R U . . .
C19 C 0.4296(3) 0.2689(3) 0.6498(3) 0.0875(17) Uani 1 1 d . . . . .
H21 H 0.405752 0.304893 0.669171 0.105 Uiso 1 1 calc R U . . .
C20 C 0.4737(4) 0.2830(3) 0.6017(4) 0.099(2) Uani 1 1 d . . . . .
C21 C 0.5095(3) 0.2310(4) 0.5719(3) 0.096(2) Uani 1 1 d . . . . .
H20 H 0.539245 0.240978 0.538740 0.115 Uiso 1 1 calc R U . . .
C22 C 0.5004(3) 0.1639(3) 0.5920(3) 0.0836(16) Uani 1 1 d . . . . .
H19 H 0.525011 0.128753 0.572106 0.100 Uiso 1 1 calc R U . . .
C23 C 0.3293(3) 0.0327(3) 0.6216(3) 0.0785(16) Uani 1 1 d . . . . .
C24 C 0.2208(4) -0.0110(5) 0.5736(5) 0.119(3) Uani 1 1 d . . . . .
C25 C 0.2121(4) -0.0716(5) 0.5293(5) 0.161(4) Uani 1 1 d . . . . .
H24 H 0.163596 -0.079689 0.522069 0.241 Uiso 1 1 calc R U . . .
H22 H 0.232548 -0.112270 0.547551 0.241 Uiso 1 1 calc R U . . .
H23 H 0.234478 -0.061473 0.490007 0.241 Uiso 1 1 calc R U . . .
C26 C 0.1859(5) -0.0280(6) 0.6346(5) 0.167(4) Uani 1 1 d . . . . .
H26 H 0.179692 0.013645 0.658636 0.251 Uiso 1 1 calc R U . . .
H25 H 0.214119 -0.059965 0.657961 0.251 Uiso 1 1 calc R U . . .
H27 H 0.141556 -0.048692 0.626370 0.251 Uiso 1 1 calc R U . . .
C27 C 0.1999(5) 0.0574(6) 0.5452(6) 0.176(4) Uani 1 1 d . . . . .
H28 H 0.212157 0.094261 0.573451 0.265 Uiso 1 1 calc R U . . .
H30 H 0.150718 0.057796 0.538303 0.265 Uiso 1 1 calc R U . . .
H29 H 0.223464 0.063736 0.505871 0.265 Uiso 1 1 calc R U . . .
C28 C 0.3991(3) -0.0892(3) 0.6676(3) 0.0887(17) Uani 1 1 d . . . . .
C29 C 0.3586(4) -0.1521(4) 0.6461(4) 0.117(3) Uani 1 1 d . . . . .
C30 C 0.3106(7) -0.1758(8) 0.6886(6) 0.241(8) Uani 1 1 d . . . . .
H30A H 0.302993 -0.154293 0.727118 0.290 Uiso 1 1 calc R U . . .
N1 N 0.3716(2) 0.1852(3) 0.7189(3) 0.0797(13) Uani 1 1 d . . . . .
H37 H 0.350(4) 0.141(4) 0.716(3) 0.120 Uiso 1 1 d . U . . .
C31 C 0.2726(12) -0.2367(12) 0.6689(9) 0.357(18) Uani 1 1 d . . . . .
H34 H 0.239588 -0.256142 0.695462 0.429 Uiso 1 1 calc R U . . .
C32 C 0.2848(10) -0.2650(9) 0.6133(9) 0.262(12) Uani 1 1 d . . . . .
H32A H 0.259276 -0.303940 0.602021 0.315 Uiso 1 1 calc R U . . .
C33 C 0.3303(8) -0.2415(6) 0.5732(7) 0.222(8) Uani 1 1 d . . . . .
H33 H 0.337026 -0.263535 0.534744 0.266 Uiso 1 1 calc R U . . .
C34 C 0.3681(6) -0.1840(4) 0.5887(5) 0.155(4) Uani 1 1 d . . . . .
H32 H 0.400300 -0.166342 0.560352 0.186 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
Cl1 C20 1.736(7) . ?
S1 O8 1.430(4) . ?
S1 O9 1.431(5) . ?
S1 N1A 1.691(4) . ?
S1 C5 1.744(6) . ?
O2 C10 1.360(7) . ?
O2 C11 1.493(7) . ?
O3 C6 1.213(7) . ?
O4 C10 1.192(7) . ?
O5 C23 1.323(7) . ?
O5 C24 1.490(8) . ?
O6 C23 1.193(7) . ?
O7 C28 1.212(8) . ?
N1A C6 1.385(7) . ?
N1A C15 1.461(7) . ?
C1 C2 1.544(11) . ?
C1 H3 0.9600 . ?
C1 H4 0.9600 . ?
C1 H1 0.9600 . ?
C2 C14 1.377(12) . ?
C2 C3 1.378(11) . ?
C3 C4 1.379(10) . ?
C3 H5 0.9300 . ?
C4 C5 1.363(8) . ?
C4 H6 0.9300 . ?
C5 C13 1.366(8) . ?
C6 C7 1.512(8) . ?
C7 C8 1.500(8) . ?
C7 C16 1.528(7) . ?
C7 H10 0.9800 . ?
C8 C22 1.384(8) . ?
C8 C9 1.411(8) . ?
C9 C19 1.393(8) . ?
C9 N1 1.418(7) . ?
C10 N1 1.364(8) . ?
C11 C18 1.491(9) . ?
C11 C12 1.510(10) . ?
C11 C17 1.514(9) . ?
C12 H11 0.9600 . ?
C12 H12 0.9600 . ?
C12 H2 0.9600 . ?
C13 C14 1.350(10) . ?
C13 H8 0.9300 . ?
C14 H7 0.9300 . ?
C15 C28 1.528(8) . ?
C15 C16 1.565(8) . ?
C15 H9 0.9800 . ?
C16 C23 1.510(8) . ?
C16 H31 0.9800 . ?
C17 H15 0.9600 . ?
C17 H14 0.9600 . ?
C17 H13 0.9600 . ?
C18 H17 0.9600 . ?
C18 H16 0.9600 . ?
C18 H18 0.9600 . ?
C19 C20 1.358(9) . ?
C19 H21 0.9300 . ?
C20 C21 1.371(9) . ?
C21 C22 1.373(9) . ?
C21 H20 0.9300 . ?
C22 H19 0.9300 . ?
C24 C26 1.498(12) . ?
C24 C27 1.506(12) . ?
C24 C25 1.511(11) . ?
C25 H24 0.9600 . ?
C25 H22 0.9600 . ?
C25 H23 0.9600 . ?
C26 H26 0.9600 . ?
C26 H25 0.9600 . ?
C26 H27 0.9600 . ?
C27 H28 0.9600 . ?
C27 H30 0.9600 . ?
C27 H29 0.9600 . ?
C28 C29 1.513(10) . ?
C29 C30 1.371(13) . ?
C29 C34 1.380(12) . ?
C30 C31 1.45(2) . ?
C30 H30A 0.9300 . ?
N1 H37 0.94(7) . ?
C31 C32 1.32(3) . ?
C31 H34 0.9300 . ?
C32 C33 1.30(2) . ?
C32 H32A 0.9300 . ?
C33 C34 1.367(12) . ?
C33 H33 0.9300 . ?
C34 H32 0.9300 . ?

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
O8 S1 O9 120.5(3) . . ?
O8 S1 N1A 108.2(3) . . ?
O9 S1 N1A 102.9(2) . . ?
O8 S1 C5 107.9(3) . . ?
O9 S1 C5 110.5(3) . . ?
N1A S1 C5 105.9(3) . . ?
C10 O2 C11 119.8(5) . . ?
C23 O5 C24 123.3(5) . . ?
C6 N1A C15 114.5(4) . . ?
C6 N1A S1 121.9(4) . . ?
C15 N1A S1 120.5(3) . . ?
C2 C1 H3 109.5 . . ?
C2 C1 H4 109.5 . . ?
H3 C1 H4 109.5 . . ?
C2 C1 H1 109.5 . . ?
H3 C1 H1 109.5 . . ?
H4 C1 H1 109.5 . . ?
C14 C2 C3 118.2(7) . . ?
C14 C2 C1 123.7(10) . . ?
C3 C2 C1 118.1(10) . . ?
C2 C3 C4 120.8(8) . . ?
C2 C3 H5 119.6 . . ?
C4 C3 H5 119.6 . . ?
C5 C4 C3 119.6(7) . . ?
C5 C4 H6 120.2 . . ?
C3 C4 H6 120.2 . . ?
C4 C5 C13 119.6(6) . . ?
C4 C5 S1 120.5(5) . . ?
C13 C5 S1 119.5(5) . . ?
O3 C6 N1A 124.3(5) . . ?
O3 C6 C7 127.9(5) . . ?
N1A C6 C7 107.8(5) . . ?
C8 C7 C6 112.9(5) . . ?
C8 C7 C16 114.7(5) . . ?
C6 C7 C16 104.0(4) . . ?
C8 C7 H10 108.3 . . ?
C6 C7 H10 108.3 . . ?
C16 C7 H10 108.3 . . ?
C22 C8 C9 117.7(5) . . ?
C22 C8 C7 119.8(5) . . ?
C9 C8 C7 122.5(5) . . ?
C19 C9 C8 119.1(5) . . ?
C19 C9 N1 121.5(5) . . ?
C8 C9 N1 119.3(5) . . ?
O4 C10 O2 125.8(6) . . ?
O4 C10 N1 127.0(6) . . ?
O2 C10 N1 107.2(6) . . ?
C18 C11 O2 109.3(5) . . ?
C18 C11 C12 113.3(7) . . ?
O2 C11 C12 101.3(5) . . ?
C18 C11 C17 113.5(7) . . ?
O2 C11 C17 109.7(5) . . ?
C12 C11 C17 109.0(6) . . ?
C11 C12 H11 109.5 . . ?
C11 C12 H12 109.5 . . ?
H11 C12 H12 109.5 . . ?
C11 C12 H2 109.5 . . ?
H11 C12 H2 109.5 . . ?
H12 C12 H2 109.5 . . ?
C14 C13 C5 121.0(7) . . ?
C14 C13 H8 119.5 . . ?
C5 C13 H8 119.5 . . ?
C13 C14 C2 120.8(8) . . ?
C13 C14 H7 119.6 . . ?
C2 C14 H7 119.6 . . ?
N1A C15 C28 110.1(4) . . ?
N1A C15 C16 101.0(4) . . ?
C28 C15 C16 111.5(5) . . ?
N1A C15 H9 111.3 . . ?
C28 C15 H9 111.3 . . ?
C16 C15 H9 111.3 . . ?
C23 C16 C7 112.9(5) . . ?
C23 C16 C15 114.9(5) . . ?
C7 C16 C15 105.2(4) . . ?
C23 C16 H31 107.8 . . ?
C7 C16 H31 107.8 . . ?
C15 C16 H31 107.8 . . ?
C11 C17 H15 109.5 . . ?
C11 C17 H14 109.5 . . ?
H15 C17 H14 109.5 . . ?
C11 C17 H13 109.5 . . ?
H15 C17 H13 109.5 . . ?
H14 C17 H13 109.5 . . ?
C11 C18 H17 109.5 . . ?
C11 C18 H16 109.5 . . ?
H17 C18 H16 109.5 . . ?
C11 C18 H18 109.5 . . ?
H17 C18 H18 109.5 . . ?
H16 C18 H18 109.5 . . ?
C20 C19 C9 120.9(6) . . ?
C20 C19 H21 119.6 . . ?
C9 C19 H21 119.6 . . ?
C19 C20 C21 121.0(6) . . ?
C19 C20 Cl1 119.8(5) . . ?
C21 C20 Cl1 119.2(6) . . ?
C20 C21 C22 118.8(6) . . ?
C20 C21 H20 120.6 . . ?
C22 C21 H20 120.6 . . ?
C21 C22 C8 122.5(6) . . ?
C21 C22 H19 118.8 . . ?
C8 C22 H19 118.8 . . ?
O6 C23 O5 125.3(6) . . ?
O6 C23 C16 124.6(5) . . ?
O5 C23 C16 110.0(5) . . ?
O5 C24 C26 109.9(7) . . ?
O5 C24 C27 107.7(7) . . ?
C26 C24 C27 114.7(9) . . ?
O5 C24 C25 101.6(6) . . ?
C26 C24 C25 108.7(8) . . ?
C27 C24 C25 113.5(9) . . ?
C24 C25 H24 109.5 . . ?
C24 C25 H22 109.5 . . ?
H24 C25 H22 109.5 . . ?
C24 C25 H23 109.5 . . ?
H24 C25 H23 109.5 . . ?
H22 C25 H23 109.5 . . ?
C24 C26 H26 109.5 . . ?
C24 C26 H25 109.5 . . ?
H26 C26 H25 109.5 . . ?
C24 C26 H27 109.5 . . ?
H26 C26 H27 109.5 . . ?
H25 C26 H27 109.5 . . ?
C24 C27 H28 109.5 . . ?
C24 C27 H30 109.5 . . ?
H28 C27 H30 109.5 . . ?
C24 C27 H29 109.5 . . ?
H28 C27 H29 109.5 . . ?
H30 C27 H29 109.5 . . ?
O7 C28 C29 123.0(6) . . ?
O7 C28 C15 118.3(6) . . ?
C29 C28 C15 118.7(6) . . ?
C30 C29 C34 121.5(10) . . ?
C30 C29 C28 114.7(10) . . ?
C34 C29 C28 123.7(7) . . ?
C29 C30 C31 115.0(16) . . ?
C29 C30 H30A 122.5 . . ?
C31 C30 H30A 122.5 . . ?
C10 N1 C9 124.5(5) . . ?
C10 N1 H37 120(4) . . ?
C9 N1 H37 116(4) . . ?
C32 C31 C30 120.2(18) . . ?
C32 C31 H34 119.9 . . ?
C30 C31 H34 119.9 . . ?
C33 C32 C31 124.1(17) . . ?
C33 C32 H32A 118.0 . . ?
C31 C32 H32A 118.0 . . ?
C32 C33 C34 118.9(17) . . ?
C32 C33 H33 120.6 . . ?
C34 C33 H33 120.6 . . ?
C33 C34 C29 120.3(13) . . ?
C33 C34 H32 119.8 . . ?
C29 C34 H32 119.8 . . ?

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
O8 S1 N1A C6 50.3(5) . . . . ?
O9 S1 N1A C6 178.9(5) . . . . ?
C5 S1 N1A C6 -65.1(5) . . . . ?
O8 S1 N1A C15 -108.4(4) . . . . ?
O9 S1 N1A C15 20.2(5) . . . . ?
C5 S1 N1A C15 136.2(4) . . . . ?
C14 C2 C3 C4 1.6(11) . . . . ?
C1 C2 C3 C4 -178.5(7) . . . . ?
C2 C3 C4 C5 0.3(10) . . . . ?
C3 C4 C5 C13 -1.2(9) . . . . ?
C3 C4 C5 S1 171.9(5) . . . . ?
O8 S1 C5 C4 -10.6(6) . . . . ?
O9 S1 C5 C4 -144.3(5) . . . . ?
N1A S1 C5 C4 105.0(5) . . . . ?
O8 S1 C5 C13 162.5(5) . . . . ?
O9 S1 C5 C13 28.8(6) . . . . ?
N1A S1 C5 C13 -81.9(5) . . . . ?
C15 N1A C6 O3 174.8(6) . . . . ?
S1 N1A C6 O3 14.9(9) . . . . ?
C15 N1A C6 C7 -4.0(6) . . . . ?
S1 N1A C6 C7 -163.9(4) . . . . ?
O3 C6 C7 C8 42.5(9) . . . . ?
N1A C6 C7 C8 -138.8(5) . . . . ?
O3 C6 C7 C16 167.5(7) . . . . ?
N1A C6 C7 C16 -13.9(6) . . . . ?
C6 C7 C8 C22 47.3(7) . . . . ?
C16 C7 C8 C22 -71.6(7) . . . . ?
C6 C7 C8 C9 -134.0(6) . . . . ?
C16 C7 C8 C9 107.1(6) . . . . ?
C22 C8 C9 C19 -0.1(8) . . . . ?
C7 C8 C9 C19 -178.8(5) . . . . ?
C22 C8 C9 N1 177.3(5) . . . . ?
C7 C8 C9 N1 -1.4(8) . . . . ?
C11 O2 C10 O4 -8.8(9) . . . . ?
C11 O2 C10 N1 172.8(5) . . . . ?
C10 O2 C11 C18 -61.8(7) . . . . ?
C10 O2 C11 C12 178.4(5) . . . . ?
C10 O2 C11 C17 63.2(7) . . . . ?
C4 C5 C13 C14 0.2(10) . . . . ?
S1 C5 C13 C14 -172.9(5) . . . . ?
C5 C13 C14 C2 1.7(11) . . . . ?
C3 C2 C14 C13 -2.6(11) . . . . ?
C1 C2 C14 C13 177.5(7) . . . . ?
C6 N1A C15 C28 -98.6(6) . . . . ?
S1 N1A C15 C28 61.6(6) . . . . ?
C6 N1A C15 C16 19.3(6) . . . . ?
S1 N1A C15 C16 179.5(4) . . . . ?
C8 C7 C16 C23 -85.1(6) . . . . ?
C6 C7 C16 C23 151.1(5) . . . . ?
C8 C7 C16 C15 148.9(4) . . . . ?
C6 C7 C16 C15 25.1(6) . . . . ?
N1A C15 C16 C23 -151.4(5) . . . . ?
C28 C15 C16 C23 -34.4(7) . . . . ?
N1A C15 C16 C7 -26.6(5) . . . . ?
C28 C15 C16 C7 90.4(5) . . . . ?
C8 C9 C19 C20 0.1(9) . . . . ?
N1 C9 C19 C20 -177.3(6) . . . . ?
C9 C19 C20 C21 0.3(11) . . . . ?
C9 C19 C20 Cl1 -178.0(5) . . . . ?
C19 C20 C21 C22 -0.6(11) . . . . ?
Cl1 C20 C21 C22 177.7(5) . . . . ?
C20 C21 C22 C8 0.6(10) . . . . ?
C9 C8 C22 C21 -0.3(9) . . . . ?
C7 C8 C22 C21 178.5(6) . . . . ?
C24 O5 C23 O6 4.8(10) . . . . ?
C24 O5 C23 C16 -171.5(6) . . . . ?
C7 C16 C23 O6 7.9(8) . . . . ?
C15 C16 C23 O6 128.6(6) . . . . ?
C7 C16 C23 O5 -175.8(5) . . . . ?
C15 C16 C23 O5 -55.1(6) . . . . ?
C23 O5 C24 C26 -60.5(9) . . . . ?
C23 O5 C24 C27 65.1(10) . . . . ?
C23 O5 C24 C25 -175.4(7) . . . . ?
N1A C15 C28 O7 47.8(8) . . . . ?
C16 C15 C28 O7 -63.5(7) . . . . ?
N1A C15 C28 C29 -134.2(6) . . . . ?
C16 C15 C28 C29 114.6(6) . . . . ?
O7 C28 C29 C30 15.4(12) . . . . ?
C15 C28 C29 C30 -162.5(9) . . . . ?
O7 C28 C29 C34 -164.6(8) . . . . ?
C15 C28 C29 C34 17.5(11) . . . . ?
C34 C29 C30 C31 1(2) . . . . ?
C28 C29 C30 C31 -178.8(14) . . . . ?
O4 C10 N1 C9 -3.1(11) . . . . ?
O2 C10 N1 C9 175.3(5) . . . . ?
C19 C9 N1 C10 -32.8(9) . . . . ?
C8 C9 N1 C10 149.8(6) . . . . ?
C29 C30 C31 C32 -1(3) . . . . ?
C30 C31 C32 C33 0(4) . . . . ?
C31 C32 C33 C34 0(3) . . . . ?
C32 C33 C34 C29 0.8(19) . . . . ?
C30 C29 C34 C33 -1.3(16) . . . . ?
C28 C29 C34 C33 178.7(9) . . . . ?

_refine_diff_density_max         0.149
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.038



