# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_1_a
_database_code_depnum_ccdc_archive 'CCDC 2221791'
loop_
_audit_author_name
_audit_author_address
'Hui Jin'
;Shenyang University of Chemical Technology
China
;
_audit_update_record             
;
2022-11-24 deposited with the CCDC.	2023-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H16 O5'
_chemical_formula_weight         336.33

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'
O O 0.0106 0.0060 '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                   5.588(9)
_cell_length_b                   8.349(13)
_cell_length_c                   17.87(3)
_cell_angle_alpha                77.93(4)
_cell_angle_beta                 87.12(4)
_cell_angle_gamma                85.92(4)
_cell_volume                     813(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2733
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      22.84

_exptl_crystal_description       Block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_F_000             352
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.099
_shelx_estimated_absorpt_T_min   0.980
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17096
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.531
_diffrn_reflns_theta_max         25.107
_diffrn_reflns_theta_full        25.107
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             2874
_reflns_number_gt                1749
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0819P)²+0.0741P] 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         2874
_refine_ls_number_parameters     227
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.0587
_refine_ls_wR_factor_ref         0.1632
_refine_ls_wR_factor_gt          0.1303
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_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
C1 C 0.7380(5) 0.9193(4) 0.31229(15) 0.0642(8) Uani 1 1 d . . . . .
H1 H 0.8378 0.9762 0.3362 0.077 Uiso 1 1 calc R U . . .
C2 C 0.7525(6) 0.9393(3) 0.23409(16) 0.0682(9) Uani 1 1 d . . . . .
H2 H 0.8611 1.0097 0.2058 0.082 Uiso 1 1 calc R U . . .
C3 C 0.6102(5) 0.8572(3) 0.19725(15) 0.0595(8) Uani 1 1 d . . . . .
H3 H 0.6214 0.8707 0.1442 0.071 Uiso 1 1 calc R U . . .
C4 C 0.4508(5) 0.7549(4) 0.23941(15) 0.0718(9) Uani 1 1 d . . . . .
H4 H 0.3528 0.6980 0.2149 0.086 Uiso 1 1 calc R U . . .
C5 C 0.4336(5) 0.7349(4) 0.31805(15) 0.0603(8) Uani 1 1 d . . . . .
H5 H 0.3229 0.6654 0.3457 0.072 Uiso 1 1 calc R U . . .
C6 C 0.5777(4) 0.8162(3) 0.35654(13) 0.0404(6) Uani 1 1 d . . . . .
C7 C 0.7106(4) 0.8426(3) 0.56076(14) 0.0426(6) Uani 1 1 d . . . . .
C8 C 0.7229(4) 0.8583(3) 0.47947(13) 0.0426(6) Uani 1 1 d . . . . .
H8 H 0.8464 0.9156 0.4517 0.051 Uiso 1 1 calc R U . . .
C9 C 0.5639(4) 0.7940(3) 0.44078(13) 0.0378(6) Uani 1 1 d . . . . .
C10 C 0.3775(4) 0.7039(3) 0.48631(13) 0.0402(6) Uani 1 1 d . . . . .
H10 H 0.2654 0.6557 0.4627 0.048 Uiso 1 1 calc R U . . .
C11 C 0.3657(4) 0.6895(3) 0.56177(13) 0.0386(6) Uani 1 1 d . . . . .
C12 C 0.1755(4) 0.6030(3) 0.61244(14) 0.0412(6) Uani 1 1 d . . . . .
C13 C -0.0094(5) 0.5517(3) 0.73481(14) 0.0548(7) Uani 1 1 d . . . . .
H13A H 0.0176 0.4332 0.7468 0.066 Uiso 1 1 calc R U . . .
H13B H -0.1623 0.5789 0.7104 0.066 Uiso 1 1 calc R U . . .
C14 C -0.0126(5) 0.6176(3) 0.80641(13) 0.0482(7) Uani 1 1 d . . . . .
C15 C -0.2038(5) 0.7185(4) 0.82463(16) 0.0600(8) Uani 1 1 d . . . . .
H15 H -0.3293 0.7478 0.7913 0.072 Uiso 1 1 calc R U . . .
C16 C -0.2111(5) 0.7766(4) 0.89168(16) 0.0645(8) Uani 1 1 d . . . . .
H16 H -0.3425 0.8429 0.9034 0.077 Uiso 1 1 calc R U . . .
C17 C -0.0263(6) 0.7372(3) 0.94104(15) 0.0558(7) Uani 1 1 d . . . . .
C18 C 0.1655(5) 0.6389(3) 0.92342(15) 0.0604(8) Uani 1 1 d . . . . .
H18 H 0.2926 0.6122 0.9563 0.072 Uiso 1 1 calc R U . . .
C19 C 0.1708(5) 0.5790(3) 0.85660(15) 0.0597(8) Uani 1 1 d . . . . .
H19 H 0.3014 0.5112 0.8455 0.072 Uiso 1 1 calc R U . . .
C20 C 0.1503(7) 0.7837(5) 1.05299(18) 0.0909(11) Uani 1 1 d . . . . .
H20A H 0.1859 0.6694 1.0739 0.136 Uiso 1 1 calc R U . . .
H20B H 0.1150 0.8409 1.0940 0.136 Uiso 1 1 calc R U . . .
H20C H 0.2863 0.8285 1.0229 0.136 Uiso 1 1 calc R U . . .
O1 O 0.8442(3) 0.8971(2) 0.59926(10) 0.0532(5) Uani 1 1 d . . . . .
O2 O 0.5251(3) 0.75531(19) 0.60040(8) 0.0438(5) Uani 1 1 d . . . . .
O3 O 0.0320(3) 0.5253(2) 0.58921(9) 0.0532(5) Uani 1 1 d . . . . .
O4 O 0.1832(3) 0.6247(2) 0.68365(9) 0.0482(5) Uani 1 1 d . . . . .
O5 O -0.0509(4) 0.8020(2) 1.00608(11) 0.0764(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.371(4) . ?
C1 C6 1.386(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.362(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.365(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(4) . ?
C5 H5 0.9300 . ?
C6 C9 1.477(4) . ?
C7 O1 1.211(3) . ?
C7 O2 1.388(3) . ?
C7 C8 1.430(4) . ?
C8 C9 1.356(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.444(4) . ?
C10 C11 1.327(4) . ?
C10 H10 0.9300 . ?
C11 O2 1.364(3) . ?
C11 C12 1.487(4) . ?
C12 O3 1.207(3) . ?
C12 O4 1.326(3) . ?
C13 O4 1.459(3) . ?
C13 C14 1.494(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C19 1.373(4) . ?
C14 C15 1.382(4) . ?
C15 C16 1.381(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.369(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.368(4) . ?
C17 O5 1.378(4) . ?
C18 C19 1.386(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 O5 1.417(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 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
C2 C1 C6 121.4(3) . . ?
C2 C1 H1 119.3 . . ?
C6 C1 H1 119.3 . . ?
C3 C2 C1 120.9(3) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 118.9(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 120.6(3) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 121.3(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 116.8(2) . . ?
C5 C6 C9 121.9(2) . . ?
C1 C6 C9 121.3(2) . . ?
O1 C7 O2 116.0(2) . . ?
O1 C7 C8 127.4(2) . . ?
O2 C7 C8 116.6(2) . . ?
C9 C8 C7 123.5(2) . . ?
C9 C8 H8 118.3 . . ?
C7 C8 H8 118.3 . . ?
C8 C9 C10 116.4(2) . . ?
C8 C9 C6 122.1(2) . . ?
C10 C9 C6 121.5(2) . . ?
C11 C10 C9 120.2(2) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 O2 123.2(2) . . ?
C10 C11 C12 123.5(2) . . ?
O2 C11 C12 113.3(2) . . ?
O3 C12 O4 125.7(2) . . ?
O3 C12 C11 122.4(2) . . ?
O4 C12 C11 111.9(2) . . ?
O4 C13 C14 108.3(2) . . ?
O4 C13 H13A 110.0 . . ?
C14 C13 H13A 110.0 . . ?
O4 C13 H13B 110.0 . . ?
C14 C13 H13B 110.0 . . ?
H13A C13 H13B 108.4 . . ?
C19 C14 C15 117.8(3) . . ?
C19 C14 C13 121.6(3) . . ?
C15 C14 C13 120.6(3) . . ?
C16 C15 C14 121.0(3) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C17 C16 C15 120.5(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 119.2(3) . . ?
C16 C17 O5 115.8(3) . . ?
C18 C17 O5 124.9(3) . . ?
C17 C18 C19 120.1(3) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C14 C19 C18 121.3(3) . . ?
C14 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
O5 C20 H20A 109.5 . . ?
O5 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O5 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C11 O2 C7 120.1(2) . . ?
C12 O4 C13 114.33(19) . . ?
C17 O5 C20 117.5(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
C6 C1 C2 C3 -0.4(5) . . . . ?
C1 C2 C3 C4 0.3(5) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
C3 C4 C5 C6 -0.6(5) . . . . ?
C4 C5 C6 C1 0.6(4) . . . . ?
C4 C5 C6 C9 -179.0(3) . . . . ?
C2 C1 C6 C5 -0.1(4) . . . . ?
C2 C1 C6 C9 179.5(3) . . . . ?
O1 C7 C8 C9 -179.5(2) . . . . ?
O2 C7 C8 C9 0.5(3) . . . . ?
C7 C8 C9 C10 -1.0(3) . . . . ?
C7 C8 C9 C6 178.3(2) . . . . ?
C5 C6 C9 C8 172.3(2) . . . . ?
C1 C6 C9 C8 -7.3(4) . . . . ?
C5 C6 C9 C10 -8.5(4) . . . . ?
C1 C6 C9 C10 171.9(2) . . . . ?
C8 C9 C10 C11 1.1(3) . . . . ?
C6 C9 C10 C11 -178.2(2) . . . . ?
C9 C10 C11 O2 -0.7(3) . . . . ?
C9 C10 C11 C12 178.2(2) . . . . ?
C10 C11 C12 O3 7.7(4) . . . . ?
O2 C11 C12 O3 -173.4(2) . . . . ?
C10 C11 C12 O4 -171.3(2) . . . . ?
O2 C11 C12 O4 7.7(3) . . . . ?
O4 C13 C14 C19 -67.7(3) . . . . ?
O4 C13 C14 C15 113.1(3) . . . . ?
C19 C14 C15 C16 -0.9(4) . . . . ?
C13 C14 C15 C16 178.3(2) . . . . ?
C14 C15 C16 C17 1.1(4) . . . . ?
C15 C16 C17 C18 -0.3(4) . . . . ?
C15 C16 C17 O5 179.7(2) . . . . ?
C16 C17 C18 C19 -0.6(4) . . . . ?
O5 C17 C18 C19 179.4(2) . . . . ?
C15 C14 C19 C18 0.0(4) . . . . ?
C13 C14 C19 C18 -179.2(2) . . . . ?
C17 C18 C19 C14 0.7(4) . . . . ?
C10 C11 O2 C7 0.2(3) . . . . ?
C12 C11 O2 C7 -178.81(18) . . . . ?
O1 C7 O2 C11 179.97(19) . . . . ?
C8 C7 O2 C11 0.0(3) . . . . ?
O3 C12 O4 C13 -2.9(3) . . . . ?
C11 C12 O4 C13 176.08(19) . . . . ?
C14 C13 O4 C12 -167.0(2) . . . . ?
C16 C17 O5 C20 -171.2(3) . . . . ?
C18 C17 O5 C20 8.8(4) . . . . ?

_refine_diff_density_max         0.172
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.046

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2221792'
loop_
_audit_author_name
_audit_author_address
'Hui Jin'
;Shenyang University of Chemical Technology
China
;
_audit_update_record             
;
2022-11-24 deposited with the CCDC.	2023-02-06 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT340_1                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01884 Ang.  
RESPONSE: This is caused by the poor quality of the sample.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H19 Cl O4 S'
_chemical_formula_weight         390.86

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'
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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

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

_cell_length_a                   23.313(13)
_cell_length_b                   7.937(4)
_cell_length_c                   21.274(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3936(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2355
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      17.34

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_F_000             1632
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.321
_shelx_estimated_absorpt_T_min   0.938
_shelx_estimated_absorpt_T_max   0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29517
_diffrn_reflns_av_unetI/netI     0.1609
_diffrn_reflns_av_R_equivalents  0.1506
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.992
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_full        24.994
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             6731
_reflns_number_gt                2775
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.888
_reflns_Friedel_fraction_max     0.941
_reflns_Friedel_fraction_full    0.941

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0557P)²+6.6650P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 813 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.45(10)
_chemical_absolute_configuration UNK
_refine_ls_number_reflns         6731
_refine_ls_number_parameters     422
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.2730
_refine_ls_R_factor_gt           0.1163
_refine_ls_wR_factor_ref         0.2261
_refine_ls_wR_factor_gt          0.1790
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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
C1 C 0.2151(8) 0.667(3) 0.3225(15) 0.221(18) Uani 1 1 d . . . . .
H1A H 0.1994 0.7226 0.2864 0.332 Uiso 1 1 calc R U . . .
H1B H 0.1991 0.5555 0.3257 0.332 Uiso 1 1 calc R U . . .
H1C H 0.2059 0.7296 0.3597 0.332 Uiso 1 1 calc R U . . .
C2 C 0.2797(4) 0.6541(17) 0.3159(8) 0.098(7) Uani 1 1 d G . . . .
C3 C 0.3106(7) 0.5765(15) 0.3636(6) 0.090(6) Uani 1 1 d G . . . .
H3 H 0.2918 0.5376 0.3993 0.108 Uiso 1 1 calc R U . . .
C4 C 0.3696(7) 0.5572(13) 0.3581(6) 0.104(6) Uani 1 1 d G U . . .
H4 H 0.3903 0.5053 0.3900 0.125 Uiso 1 1 calc R U . . .
C5 C 0.3978(4) 0.6154(16) 0.3047(8) 0.084(5) Uani 1 1 d G U . . .
C6 C 0.3668(7) 0.6930(15) 0.2569(5) 0.089(6) Uani 1 1 d G . . . .
H6 H 0.3857 0.7319 0.2212 0.107 Uiso 1 1 calc R U . . .
C7 C 0.3078(7) 0.7123(15) 0.2625(6) 0.092(6) Uani 1 1 d G . . . .
H7 H 0.2871 0.7642 0.2305 0.110 Uiso 1 1 calc R U . . .
C8 C 0.4989(8) 0.760(2) 0.3351(9) 0.079(6) Uani 1 1 d . . . . .
C9 C 0.5645(6) 0.786(2) 0.3316(8) 0.081(5) Uani 1 1 d . . . . .
H9 H 0.5713 0.8901 0.3077 0.097 Uiso 1 1 calc R U . . .
C10 C 0.5871(6) 0.815(2) 0.3987(8) 0.066(5) Uani 1 1 d . U . . .
C11 C 0.5578(7) 0.971(2) 0.4300(10) 0.070(5) Uani 1 1 d . . . . .
C12 C 0.5359(8) 1.251(2) 0.4113(13) 0.128(8) Uani 1 1 d . . . . .
H12A H 0.5432 1.3376 0.3808 0.192 Uiso 1 1 calc R U . . .
H12B H 0.4953 1.2311 0.4140 0.192 Uiso 1 1 calc R U . . .
H12C H 0.5501 1.2861 0.4516 0.192 Uiso 1 1 calc R U . . .
C13 C 0.6496(7) 0.8505(17) 0.3978(8) 0.064(4) Uani 1 1 d . . . . .
H13 H 0.6623 0.9257 0.3673 0.076 Uiso 1 1 calc R U . . .
C14 C 0.6893(7) 0.7872(19) 0.4354(8) 0.069(5) Uani 1 1 d . . . . .
H14 H 0.6761 0.7104 0.4651 0.082 Uiso 1 1 calc R U . . .
C15 C 0.7523(4) 0.8211(14) 0.4372(6) 0.069(4) Uani 1 1 d G . . . .
C16 C 0.7847(6) 0.7521(13) 0.4855(5) 0.084(5) Uani 1 1 d G . . . .
H16 H 0.7677 0.6797 0.5144 0.101 Uiso 1 1 calc R U . . .
C17 C 0.8426(5) 0.7913(16) 0.4908(6) 0.105(7) Uani 1 1 d G . . . .
H17 H 0.8644 0.7452 0.5231 0.126 Uiso 1 1 calc R U . . .
C18 C 0.8681(4) 0.8996(16) 0.4476(7) 0.084(5) Uani 1 1 d G . . . .
H18 H 0.9068 0.9258 0.4511 0.101 Uiso 1 1 calc R U . . .
C19 C 0.8356(6) 0.9686(12) 0.3992(6) 0.082(5) Uani 1 1 d G . . . .
H19 H 0.8526 1.0410 0.3704 0.098 Uiso 1 1 calc R U . . .
C20 C 0.7777(5) 0.9293(13) 0.3940(5) 0.074(5) Uani 1 1 d G . . . .
H20 H 0.7560 0.9755 0.3616 0.088 Uiso 1 1 calc R U . . .
C21 C 0.8047(7) 0.860(2) 0.6659(10) 0.122(7) Uani 1 1 d . . . . .
H21A H 0.8221 0.8049 0.7013 0.183 Uiso 1 1 calc R U . . .
H21B H 0.8136 0.7986 0.6282 0.183 Uiso 1 1 calc R U . . .
H21C H 0.8193 0.9727 0.6625 0.183 Uiso 1 1 calc R U . . .
C22 C 0.7416(4) 0.8655(15) 0.6748(7) 0.088(5) Uani 1 1 d G . . . .
C23 C 0.7038(7) 0.9370(15) 0.6318(5) 0.107(7) Uani 1 1 d G . . . .
H23 H 0.7177 0.9838 0.5947 0.129 Uiso 1 1 calc R U . . .
C24 C 0.6453(6) 0.9388(14) 0.6443(7) 0.098(6) Uani 1 1 d G . . . .
H24 H 0.6201 0.9867 0.6156 0.118 Uiso 1 1 calc R U . . .
C25 C 0.6245(4) 0.8689(15) 0.6997(8) 0.080(6) Uani 1 1 d G . . . .
C26 C 0.6623(6) 0.7973(14) 0.7427(5) 0.099(6) Uani 1 1 d G U . . .
H26 H 0.6484 0.7506 0.7797 0.119 Uiso 1 1 calc R U . . .
C27 C 0.7208(5) 0.7956(13) 0.7302(6) 0.089(5) Uani 1 1 d G U . . .
H27 H 0.7461 0.7477 0.7589 0.107 Uiso 1 1 calc R U . . .
C28 C 0.5239(7) 0.719(2) 0.6691(9) 0.076(5) Uani 1 1 d . . . . .
C29 C 0.4596(7) 0.6918(19) 0.6733(8) 0.076(5) Uani 1 1 d . . . . .
H29 H 0.4535 0.5844 0.6950 0.091 Uiso 1 1 calc R U . . .
C30 C 0.4339(7) 0.672(2) 0.6048(8) 0.071(5) Uani 1 1 d . . . . .
C31 C 0.4646(7) 0.521(2) 0.5742(9) 0.072(5) Uani 1 1 d . . . . .
C32 C 0.4848(7) 0.2273(19) 0.5913(11) 0.112(7) Uani 1 1 d . . . . .
H32A H 0.4755 0.1400 0.6208 0.167 Uiso 1 1 calc R U . . .
H32B H 0.4720 0.1951 0.5502 0.167 Uiso 1 1 calc R U . . .
H32C H 0.5256 0.2440 0.5907 0.167 Uiso 1 1 calc R U . . .
C33 C 0.3712(6) 0.634(2) 0.6067(9) 0.073(5) Uani 1 1 d . . . . .
H33 H 0.3578 0.5563 0.6359 0.088 Uiso 1 1 calc R U . . .
C34 C 0.3340(8) 0.7064(19) 0.5688(9) 0.076(5) Uani 1 1 d . . . . .
H34 H 0.3485 0.7889 0.5421 0.091 Uiso 1 1 calc R U . . .
C35 C 0.2718(4) 0.6714(14) 0.5638(6) 0.066(5) Uani 1 1 d G . . . .
C36 C 0.2435(5) 0.5733(13) 0.6082(4) 0.069(4) Uani 1 1 d G . . . .
H36 H 0.2637 0.5291 0.6421 0.083 Uiso 1 1 calc R U . . .
C37 C 0.1852(5) 0.5414(12) 0.6019(5) 0.069(5) Uani 1 1 d G . . . .
H37 H 0.1663 0.4758 0.6317 0.083 Uiso 1 1 calc R U . . .
C38 C 0.1551(4) 0.6075(16) 0.5512(7) 0.093(6) Uani 1 1 d G U . . .
H38 H 0.1160 0.5861 0.5471 0.112 Uiso 1 1 calc R U . . .
C39 C 0.1833(6) 0.7055(15) 0.5068(5) 0.101(7) Uani 1 1 d G U . . .
H39 H 0.1631 0.7498 0.4729 0.121 Uiso 1 1 calc R U . . .
C40 C 0.2416(6) 0.7375(13) 0.5131(5) 0.095(6) Uani 1 1 d G . . . .
H40 H 0.2605 0.8031 0.4833 0.114 Uiso 1 1 calc R U . . .
O1 O 0.4700(5) 0.8522(17) 0.3646(8) 0.123(6) Uani 1 1 d . . . . .
O2 O 0.5764(5) 0.6691(13) 0.4347(6) 0.093(4) Uani 1 1 d . U . . .
H2 H 0.5657 0.6964 0.4700 0.139 Uiso 1 1 calc R U . . .
O3 O 0.5355(5) 0.9621(16) 0.4805(7) 0.100(4) Uani 1 1 d . . . . .
O4 O 0.5641(5) 1.0998(13) 0.3927(6) 0.082(4) Uani 1 1 d . . . . .
O5 O 0.5530(5) 0.6311(16) 0.6399(7) 0.112(5) Uani 1 1 d . . . . .
O6 O 0.4470(4) 0.8190(12) 0.5702(5) 0.080(3) Uani 1 1 d . . . . .
H6A H 0.4595 0.7931 0.5354 0.120 Uiso 1 1 d R U . . .
O7 O 0.4870(5) 0.5257(16) 0.5252(6) 0.092(4) Uani 1 1 d . . . . .
O8 O 0.4566(4) 0.3832(14) 0.6100(5) 0.080(3) Uani 1 1 d . . . . .
S1 S 0.47195(19) 0.5884(6) 0.2943(3) 0.115(2) Uani 1 1 d . . . . .
Cl1 Cl 0.60027(19) 0.6251(7) 0.2932(3) 0.121(2) Uani 1 1 d . . . . .
Cl2 Cl 0.4208(2) 0.8457(8) 0.7148(3) 0.127(2) Uani 1 1 d . . . . .
S4 S 0.5497(2) 0.8868(6) 0.7168(3) 0.1055(18) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.515(19) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 C6 1.3900 . ?
C5 S1 1.757(11) . ?
C6 C7 1.3900 . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 O1 1.178(18) . ?
C8 C9 1.55(2) . ?
C8 S1 1.730(17) . ?
C9 C10 1.54(2) . ?
C9 Cl1 1.731(16) . ?
C9 H9 0.9800 . ?
C10 O2 1.412(17) . ?
C10 C13 1.485(19) . ?
C10 C11 1.56(2) . ?
C11 O3 1.196(19) . ?
C11 O4 1.30(2) . ?
C12 O4 1.425(18) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.32(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.492(18) . ?
C14 H14 0.9300 . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C16 C17 1.3900 . ?
C16 H16 0.9300 . ?
C17 C18 1.3900 . ?
C17 H17 0.9300 . ?
C18 C19 1.3900 . ?
C18 H18 0.9300 . ?
C19 C20 1.3900 . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.485(18) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.3900 . ?
C22 C27 1.3900 . ?
C23 C24 1.3900 . ?
C23 H23 0.9300 . ?
C24 C25 1.3900 . ?
C24 H24 0.9300 . ?
C25 C26 1.3900 . ?
C25 S4 1.788(11) . ?
C26 C27 1.3900 . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 O5 1.152(18) . ?
C28 C29 1.52(2) . ?
C28 S4 1.782(18) . ?
C29 C30 1.58(2) . ?
C29 Cl2 1.757(15) . ?
C29 H29 0.9800 . ?
C30 O6 1.417(17) . ?
C30 C33 1.493(19) . ?
C30 C31 1.54(2) . ?
C31 O7 1.167(18) . ?
C31 O8 1.345(19) . ?
C32 O8 1.456(17) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.31(2) . ?
C33 H33 0.9300 . ?
C34 C35 1.482(19) . ?
C34 H34 0.9300 . ?
C35 C36 1.3900 . ?
C35 C40 1.3900 . ?
C36 C37 1.3900 . ?
C36 H36 0.9300 . ?
C37 C38 1.3900 . ?
C37 H37 0.9300 . ?
C38 C39 1.3900 . ?
C38 H38 0.9300 . ?
C39 C40 1.3900 . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
O2 H2 0.8200 . ?
O6 H6A 0.8201 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 118.4(18) . . ?
C7 C2 C1 121.5(18) . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 S1 118.2(12) . . ?
C4 C5 S1 121.8(12) . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
O1 C8 C9 120.4(15) . . ?
O1 C8 S1 123.4(14) . . ?
C9 C8 S1 116.3(13) . . ?
C10 C9 C8 108.3(13) . . ?
C10 C9 Cl1 112.5(12) . . ?
C8 C9 Cl1 113.4(11) . . ?
C10 C9 H9 107.4 . . ?
C8 C9 H9 107.4 . . ?
Cl1 C9 H9 107.4 . . ?
O2 C10 C13 109.6(13) . . ?
O2 C10 C9 108.7(14) . . ?
C13 C10 C9 110.6(14) . . ?
O2 C10 C11 110.0(14) . . ?
C13 C10 C11 106.6(13) . . ?
C9 C10 C11 111.3(14) . . ?
O3 C11 O4 130.2(16) . . ?
O3 C11 C10 121.6(18) . . ?
O4 C11 C10 108.2(17) . . ?
O4 C12 H12A 109.5 . . ?
O4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C10 127.5(15) . . ?
C14 C13 H13 116.3 . . ?
C10 C13 H13 116.3 . . ?
C13 C14 C15 129.4(15) . . ?
C13 C14 H14 115.3 . . ?
C15 C14 H14 115.3 . . ?
C16 C15 C20 120.0 . . ?
C16 C15 C14 118.9(12) . . ?
C20 C15 C14 121.0(12) . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 120.0 . . ?
C23 C22 C21 123.8(13) . . ?
C27 C22 C21 116.2(13) . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 S4 118.8(10) . . ?
C26 C25 S4 121.1(10) . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C22 120.0 . . ?
C26 C27 H27 120.0 . . ?
C22 C27 H27 120.0 . . ?
O5 C28 C29 121.9(16) . . ?
O5 C28 S4 124.1(13) . . ?
C29 C28 S4 113.9(13) . . ?
C28 C29 C30 109.6(14) . . ?
C28 C29 Cl2 116.1(13) . . ?
C30 C29 Cl2 109.8(11) . . ?
C28 C29 H29 107.0 . . ?
C30 C29 H29 107.0 . . ?
Cl2 C29 H29 107.0 . . ?
O6 C30 C33 113.0(14) . . ?
O6 C30 C31 108.7(13) . . ?
C33 C30 C31 108.2(13) . . ?
O6 C30 C29 108.3(13) . . ?
C33 C30 C29 111.5(14) . . ?
C31 C30 C29 107.0(13) . . ?
O7 C31 O8 126.4(16) . . ?
O7 C31 C30 124.2(17) . . ?
O8 C31 C30 109.2(15) . . ?
O8 C32 H32A 109.5 . . ?
O8 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O8 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C30 122.8(18) . . ?
C34 C33 H33 118.6 . . ?
C30 C33 H33 118.6 . . ?
C33 C34 C35 127.4(16) . . ?
C33 C34 H34 116.3 . . ?
C35 C34 H34 116.3 . . ?
C36 C35 C40 120.0 . . ?
C36 C35 C34 121.3(12) . . ?
C40 C35 C34 118.7(12) . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C40 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 C35 120.0 . . ?
C39 C40 H40 120.0 . . ?
C35 C40 H40 120.0 . . ?
C10 O2 H2 109.5 . . ?
C11 O4 C12 116.0(15) . . ?
C30 O6 H6A 109.8 . . ?
C31 O8 C32 118.3(14) . . ?
C8 S1 C5 101.4(8) . . ?
C28 S4 C25 98.8(7) . . ?

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
C7 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C4 177.6(12) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C4 C5 S1 -178.0(8) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
S1 C5 C6 C7 178.1(8) . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C1 C2 C7 C6 -177.5(13) . . . . ?
O1 C8 C9 C10 48(2) . . . . ?
S1 C8 C9 C10 -131.8(13) . . . . ?
O1 C8 C9 Cl1 173.3(17) . . . . ?
S1 C8 C9 Cl1 -6.1(19) . . . . ?
C8 C9 C10 O2 62.6(16) . . . . ?
Cl1 C9 C10 O2 -63.6(14) . . . . ?
C8 C9 C10 C13 -177.0(13) . . . . ?
Cl1 C9 C10 C13 56.8(17) . . . . ?
C8 C9 C10 C11 -58.8(18) . . . . ?
Cl1 C9 C10 C11 175.0(11) . . . . ?
O2 C10 C11 O3 7(2) . . . . ?
C13 C10 C11 O3 -111.6(18) . . . . ?
C9 C10 C11 O3 127.8(18) . . . . ?
O2 C10 C11 O4 -174.3(13) . . . . ?
C13 C10 C11 O4 67.0(17) . . . . ?
C9 C10 C11 O4 -53.7(16) . . . . ?
O2 C10 C13 C14 -16(2) . . . . ?
C9 C10 C13 C14 -135.5(17) . . . . ?
C11 C10 C13 C14 103.4(19) . . . . ?
C10 C13 C14 C15 -178.7(14) . . . . ?
C13 C14 C15 C16 173.4(14) . . . . ?
C13 C14 C15 C20 -2(2) . . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C14 C15 C16 C17 -175.5(11) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C15 0.0 . . . . ?
C16 C15 C20 C19 0.0 . . . . ?
C14 C15 C20 C19 175.4(11) . . . . ?
C27 C22 C23 C24 0.0 . . . . ?
C21 C22 C23 C24 -179.1(13) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C23 C24 C25 S4 175.5(8) . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
S4 C25 C26 C27 -175.4(8) . . . . ?
C25 C26 C27 C22 0.0 . . . . ?
C23 C22 C27 C26 0.0 . . . . ?
C21 C22 C27 C26 179.2(12) . . . . ?
O5 C28 C29 C30 -50(2) . . . . ?
S4 C28 C29 C30 133.4(12) . . . . ?
O5 C28 C29 Cl2 -175.3(16) . . . . ?
S4 C28 C29 Cl2 8.4(18) . . . . ?
C28 C29 C30 O6 -58.7(16) . . . . ?
Cl2 C29 C30 O6 69.9(14) . . . . ?
C28 C29 C30 C33 176.4(13) . . . . ?
Cl2 C29 C30 C33 -55.0(16) . . . . ?
C28 C29 C30 C31 58.3(17) . . . . ?
Cl2 C29 C30 C31 -173.1(11) . . . . ?
O6 C30 C31 O7 -11(2) . . . . ?
C33 C30 C31 O7 112(2) . . . . ?
C29 C30 C31 O7 -127.8(19) . . . . ?
O6 C30 C31 O8 174.5(13) . . . . ?
C33 C30 C31 O8 -62.5(18) . . . . ?
C29 C30 C31 O8 57.7(17) . . . . ?
O6 C30 C33 C34 15(2) . . . . ?
C31 C30 C33 C34 -105.7(18) . . . . ?
C29 C30 C33 C34 136.8(16) . . . . ?
C30 C33 C34 C35 175.9(13) . . . . ?
C33 C34 C35 C36 11(2) . . . . ?
C33 C34 C35 C40 -168.0(14) . . . . ?
C40 C35 C36 C37 0.0 . . . . ?
C34 C35 C36 C37 -179.4(10) . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 C35 0.0 . . . . ?
C36 C35 C40 C39 0.0 . . . . ?
C34 C35 C40 C39 179.4(10) . . . . ?
O3 C11 O4 C12 -7(3) . . . . ?
C10 C11 O4 C12 175.0(14) . . . . ?
O7 C31 O8 C32 9(3) . . . . ?
C30 C31 O8 C32 -176.7(13) . . . . ?
O1 C8 S1 C5 5(2) . . . . ?
C9 C8 S1 C5 -175.1(13) . . . . ?
C6 C5 S1 C8 97.6(9) . . . . ?
C4 C5 S1 C8 -84.4(9) . . . . ?
O5 C28 S4 C25 2.2(19) . . . . ?
C29 C28 S4 C25 178.4(13) . . . . ?
C24 C25 S4 C28 80.7(8) . . . . ?
C26 C25 S4 C28 -103.8(8) . . . . ?

_refine_diff_density_max         0.404
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.053

