# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_200617TT
_database_code_depnum_ccdc_archive 'CCDC 2013362'
loop_
_audit_author_name
_audit_author_address
'Takashi Takeda'
;Tohoku University
Japan
;
_audit_update_record             
;
2020-07-01 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C30 H22 N2 O6 S2'
_chemical_formula_moiety         'C30 H22 N2 O6 S2'
_chemical_formula_weight         570.63
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   9.9499(4)
_cell_length_b                   9.6309(4)
_cell_length_c                   27.2708(11)
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.901(7)
_cell_angle_gamma                90.0000
_cell_volume                     2607.20(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10146
_cell_measurement_theta_min      3.25
_cell_measurement_theta_max      68.31
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1184.00
_exptl_absorpt_coefficient_mu    2.274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_T_max  0.893

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            19346
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_theta_max         68.249
_diffrn_reflns_theta_min         3.249
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             4693
_reflns_number_gt                3432
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0615
_refine_ls_wR_factor_ref         0.2112
_refine_ls_wR_factor_gt          0.1793
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4693
_refine_ls_number_parameters     361
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1404P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.63
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.85225(8) 0.11336(8) 0.63919(3) 0.0395(3) Uani 1 1 d . . . . .
S2 S 0.66418(8) 0.10318(8) 0.40229(3) 0.0418(3) Uani 1 1 d . . . . .
O1 O 0.6919(2) 0.2051(2) 0.53583(8) 0.0433(6) Uani 1 1 d . . . . .
O2 O 0.8099(2) 0.7323(2) 0.50406(9) 0.0507(7) Uani 1 1 d . . . . .
O3 O 0.8225(2) -0.0303(2) 0.63132(8) 0.0460(6) Uani 1 1 d . . . . .
O4 O 0.7469(2) 0.2097(2) 0.64802(8) 0.0449(6) Uani 1 1 d . . . . .
O5 O 0.6625(2) -0.0419(2) 0.41219(9) 0.0495(6) Uani 1 1 d . . . . .
O6 O 0.7893(2) 0.1766(2) 0.40409(9) 0.0494(6) Uani 1 1 d . . . . .
N1 N 0.9305(3) 0.1639(3) 0.59244(9) 0.0370(6) Uani 1 1 d . . . . .
N2 N 0.5734(3) 0.1773(3) 0.44221(9) 0.0385(6) Uani 1 1 d . . . . .
C1 C 0.9431(3) 0.3093(3) 0.58362(11) 0.0379(7) Uani 1 1 d . . . . .
C2 C 1.0484(3) 0.3783(3) 0.60900(13) 0.0446(8) Uani 1 1 d . . . . .
H1 H 1.107843 0.328133 0.631233 0.053 Uiso 1 1 calc R U . . .
C3 C 1.0683(3) 0.5191(4) 0.60251(13) 0.0477(9) Uani 1 1 d . . . . .
H2 H 1.140624 0.564863 0.620431 0.057 Uiso 1 1 calc R U . . .
C4 C 0.9835(3) 0.5932(3) 0.57012(13) 0.0440(8) Uani 1 1 d . . . . .
H3 H 0.996721 0.690118 0.565961 0.053 Uiso 1 1 calc R U . . .
C5 C 0.8777(3) 0.5251(3) 0.54331(12) 0.0400(8) Uani 1 1 d . . . . .
C6 C 0.7912(3) 0.6075(3) 0.50829(12) 0.0388(8) Uani 1 1 d . . . . .
C7 C 0.6855(3) 0.5360(3) 0.47682(12) 0.0396(8) Uani 1 1 d . . . . .
C8 C 0.6050(3) 0.6144(3) 0.44286(12) 0.0416(8) Uani 1 1 d . . . . .
H4 H 0.616295 0.712183 0.441191 0.050 Uiso 1 1 calc R U . . .
C9 C 0.5098(3) 0.5495(4) 0.41207(12) 0.0441(8) Uani 1 1 d . . . . .
H5 H 0.450383 0.602654 0.390779 0.053 Uiso 1 1 calc R U . . .
C10 C 0.5011(3) 0.4055(3) 0.41226(12) 0.0408(8) Uani 1 1 d . . . . .
H6 H 0.438897 0.360560 0.389512 0.049 Uiso 1 1 calc R U . . .
C11 C 0.5813(3) 0.3263(3) 0.44499(12) 0.0402(8) Uani 1 1 d . . . . .
C12 C 0.6697(3) 0.3917(3) 0.48003(11) 0.0356(7) Uani 1 1 d . . . . .
C13 C 0.7385(3) 0.3145(3) 0.52218(11) 0.0373(7) Uani 1 1 d . . . . .
C14 C 0.8559(3) 0.3819(3) 0.54989(12) 0.0361(7) Uani 1 1 d . . . . .
C15 C 0.9651(4) 0.0664(4) 0.55383(13) 0.0494(9) Uani 1 1 d . . . . .
H7 H 0.951661 -0.029036 0.564998 0.059 Uiso 1 1 calc R U . . .
H8 H 0.907170 0.083748 0.523957 0.059 Uiso 1 1 calc R U . . .
H9 H 1.059585 0.079323 0.546798 0.059 Uiso 1 1 calc R U . . .
C16 C 0.4433(4) 0.1129(4) 0.45235(13) 0.0495(9) Uani 1 1 d . . . . .
H10 H 0.450276 0.011837 0.449360 0.059 Uiso 1 1 calc R U . . .
H11 H 0.420833 0.136926 0.485741 0.059 Uiso 1 1 calc R U . . .
H12 H 0.372602 0.147410 0.428672 0.059 Uiso 1 1 calc R U . . .
C17 C 0.9684(3) 0.1234(3) 0.69076(12) 0.0406(8) Uani 1 1 d . . . . .
C18 C 0.9409(4) 0.2038(4) 0.73083(13) 0.0539(10) Uani 1 1 d . . . . .
H13 H 0.862873 0.260887 0.729471 0.065 Uiso 1 1 calc R U . . .
C19 C 1.0269(4) 0.2013(4) 0.77305(13) 0.0542(10) Uani 1 1 d . . . . .
H14 H 1.007312 0.256874 0.800444 0.065 Uiso 1 1 calc R U . . .
C20 C 1.1403(4) 0.1191(4) 0.77564(13) 0.0452(9) Uani 1 1 d . . . . .
C21 C 1.1711(4) 0.0447(4) 0.73423(13) 0.0502(9) Uani 1 1 d . . . . .
H15 H 1.252330 -0.007329 0.734811 0.060 Uiso 1 1 calc R U . . .
C22 C 1.0852(4) 0.0452(4) 0.69217(13) 0.0492(9) Uani 1 1 d . . . . .
H16 H 1.106307 -0.007936 0.664372 0.059 Uiso 1 1 calc R U . . .
C23 C 1.2320(4) 0.1113(4) 0.82159(13) 0.0520(10) Uani 1 1 d . . . . .
H17 H 1.195968 0.169490 0.847106 0.062 Uiso 1 1 calc R U . . .
H18 H 1.238097 0.014930 0.833015 0.062 Uiso 1 1 calc R U . . .
H19 H 1.321887 0.144562 0.814661 0.062 Uiso 1 1 calc R U . . .
C24 C 0.5834(3) 0.1291(3) 0.34344(13) 0.0409(8) Uani 1 1 d . . . . .
C25 C 0.6311(4) 0.2229(4) 0.31101(15) 0.0533(9) Uani 1 1 d . . . . .
H20 H 0.708629 0.277045 0.320005 0.064 Uiso 1 1 calc R U . . .
C26 C 0.5642(5) 0.2378(4) 0.26453(15) 0.0614(11) Uani 1 1 d . . . . .
H21 H 0.598808 0.300614 0.241671 0.074 Uiso 1 1 calc R U . . .
C27 C 0.4494(4) 0.1635(4) 0.25117(14) 0.0558(10) Uani 1 1 d . . . . .
C28 C 0.4005(4) 0.0737(4) 0.28518(14) 0.0582(10) Uani 1 1 d . . . . .
H22 H 0.318955 0.024912 0.277211 0.070 Uiso 1 1 calc R U . . .
C29 C 0.4683(4) 0.0534(4) 0.33074(13) 0.0479(9) Uani 1 1 d . . . . .
H23 H 0.435763 -0.012252 0.353090 0.057 Uiso 1 1 calc R U . . .
C30 C 0.3776(5) 0.1770(5) 0.20125(15) 0.0756(13) Uani 1 1 d . . . . .
H24 H 0.424974 0.244370 0.181740 0.091 Uiso 1 1 calc R U . . .
H25 H 0.375852 0.086552 0.184722 0.091 Uiso 1 1 calc R U . . .
H26 H 0.285178 0.208750 0.204651 0.091 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2014 (Burla, et al., 2014)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 1.433(2) . ?
S1 O3 1.428(2) . ?
S1 N1 1.614(3) . ?
S1 C17 1.761(3) . ?
S2 O5 1.424(2) . ?
S2 O6 1.429(2) . ?
S2 N2 1.626(3) . ?
S2 C24 1.763(3) . ?
O1 C13 1.220(4) . ?
O2 C6 1.223(4) . ?
N1 C1 1.427(4) . ?
N1 C15 1.469(4) . ?
N2 C11 1.439(4) . ?
N2 C16 1.478(4) . ?
C1 C2 1.385(4) . ?
C1 C14 1.407(4) . ?
C2 C3 1.384(5) . ?
C2 H1 0.9500 . ?
C3 C4 1.378(5) . ?
C3 H2 0.9500 . ?
C4 C5 1.403(4) . ?
C4 H3 0.9500 . ?
C5 C14 1.410(4) . ?
C5 C6 1.473(4) . ?
C6 C7 1.481(4) . ?
C7 C8 1.403(4) . ?
C7 C12 1.402(4) . ?
C8 C9 1.373(5) . ?
C8 H4 0.9500 . ?
C9 C10 1.389(4) . ?
C9 H5 0.9500 . ?
C10 C11 1.385(4) . ?
C10 H6 0.9500 . ?
C11 C12 1.403(4) . ?
C12 C13 1.495(4) . ?
C13 C14 1.495(4) . ?
C15 H7 0.9800 . ?
C15 H8 0.9800 . ?
C15 H9 0.9800 . ?
C16 H10 0.9800 . ?
C16 H11 0.9800 . ?
C16 H12 0.9800 . ?
C17 C22 1.383(4) . ?
C17 C18 1.382(5) . ?
C18 C19 1.387(5) . ?
C18 H13 0.9500 . ?
C19 C20 1.377(5) . ?
C19 H14 0.9500 . ?
C20 C21 1.389(5) . ?
C20 C23 1.501(4) . ?
C21 C22 1.383(5) . ?
C21 H15 0.9500 . ?
C22 H16 0.9500 . ?
C23 H17 0.9800 . ?
C23 H18 0.9800 . ?
C23 H19 0.9800 . ?
C24 C25 1.371(5) . ?
C24 C29 1.382(5) . ?
C25 C26 1.398(5) . ?
C25 H20 0.9500 . ?
C26 C27 1.376(6) . ?
C26 H21 0.9500 . ?
C27 C28 1.381(6) . ?
C27 C30 1.499(5) . ?
C28 C29 1.387(5) . ?
C28 H22 0.9500 . ?
C29 H23 0.9500 . ?
C30 H24 0.9800 . ?
C30 H25 0.9800 . ?
C30 H26 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 120.41(14) . . ?
O4 S1 N1 109.59(14) . . ?
O3 S1 N1 106.25(14) . . ?
O4 S1 C17 106.16(15) . . ?
O3 S1 C17 106.96(14) . . ?
N1 S1 C17 106.75(15) . . ?
O5 S2 O6 120.01(14) . . ?
O5 S2 N2 106.84(15) . . ?
O6 S2 N2 106.39(14) . . ?
O5 S2 C24 107.54(15) . . ?
O6 S2 C24 107.65(15) . . ?
N2 S2 C24 107.91(14) . . ?
C1 N1 C15 118.6(3) . . ?
C1 N1 S1 118.8(2) . . ?
C15 N1 S1 121.5(2) . . ?
C11 N2 C16 117.0(3) . . ?
C11 N2 S2 116.3(2) . . ?
C16 N2 S2 118.3(2) . . ?
C2 C1 C14 120.0(3) . . ?
C2 C1 N1 117.3(3) . . ?
C14 C1 N1 122.7(3) . . ?
C3 C2 C1 121.1(3) . . ?
C3 C2 H1 119.4 . . ?
C1 C2 H1 119.4 . . ?
C2 C3 C4 120.2(3) . . ?
C2 C3 H2 119.9 . . ?
C4 C3 H2 119.9 . . ?
C3 C4 C5 119.8(3) . . ?
C3 C4 H3 120.1 . . ?
C5 C4 H3 120.1 . . ?
C4 C5 C14 120.5(3) . . ?
C4 C5 C6 118.1(3) . . ?
C14 C5 C6 121.4(3) . . ?
O2 C6 C5 120.3(3) . . ?
O2 C6 C7 120.6(3) . . ?
C5 C6 C7 119.0(3) . . ?
C8 C7 C12 120.9(3) . . ?
C8 C7 C6 118.9(3) . . ?
C12 C7 C6 120.2(3) . . ?
C9 C8 C7 119.9(3) . . ?
C9 C8 H4 120.1 . . ?
C7 C8 H4 120.1 . . ?
C8 C9 C10 119.5(3) . . ?
C8 C9 H5 120.2 . . ?
C10 C9 H5 120.2 . . ?
C11 C10 C9 121.2(3) . . ?
C11 C10 H6 119.4 . . ?
C9 C10 H6 119.4 . . ?
C10 C11 C12 119.9(3) . . ?
C10 C11 N2 119.2(3) . . ?
C12 C11 N2 120.8(3) . . ?
C11 C12 C7 118.0(3) . . ?
C11 C12 C13 122.3(3) . . ?
C7 C12 C13 119.5(3) . . ?
O1 C13 C12 120.0(3) . . ?
O1 C13 C14 121.4(3) . . ?
C12 C13 C14 118.3(3) . . ?
C5 C14 C1 118.4(3) . . ?
C5 C14 C13 118.8(3) . . ?
C1 C14 C13 122.7(3) . . ?
N1 C15 H7 109.5 . . ?
N1 C15 H8 109.5 . . ?
H7 C15 H8 109.5 . . ?
N1 C15 H9 109.5 . . ?
H7 C15 H9 109.5 . . ?
H8 C15 H9 109.5 . . ?
N2 C16 H10 109.5 . . ?
N2 C16 H11 109.5 . . ?
H10 C16 H11 109.5 . . ?
N2 C16 H12 109.5 . . ?
H10 C16 H12 109.5 . . ?
H11 C16 H12 109.5 . . ?
C22 C17 C18 119.6(3) . . ?
C22 C17 S1 119.8(3) . . ?
C18 C17 S1 120.5(3) . . ?
C17 C18 C19 120.2(3) . . ?
C17 C18 H13 119.9 . . ?
C19 C18 H13 119.9 . . ?
C20 C19 C18 120.7(3) . . ?
C20 C19 H14 119.7 . . ?
C18 C19 H14 119.7 . . ?
C21 C20 C19 118.7(3) . . ?
C21 C20 C23 119.9(3) . . ?
C19 C20 C23 121.4(3) . . ?
C20 C21 C22 121.0(3) . . ?
C20 C21 H15 119.5 . . ?
C22 C21 H15 119.5 . . ?
C17 C22 C21 119.7(3) . . ?
C17 C22 H16 120.1 . . ?
C21 C22 H16 120.1 . . ?
C20 C23 H17 109.5 . . ?
C20 C23 H18 109.5 . . ?
H17 C23 H18 109.5 . . ?
C20 C23 H19 109.5 . . ?
H17 C23 H19 109.5 . . ?
H18 C23 H19 109.5 . . ?
C25 C24 C29 120.2(3) . . ?
C25 C24 S2 121.6(3) . . ?
C29 C24 S2 118.2(3) . . ?
C24 C25 C26 119.2(4) . . ?
C24 C25 H20 120.4 . . ?
C26 C25 H20 120.4 . . ?
C27 C26 C25 121.5(4) . . ?
C27 C26 H21 119.3 . . ?
C25 C26 H21 119.3 . . ?
C28 C27 C26 118.2(4) . . ?
C28 C27 C30 119.7(4) . . ?
C26 C27 C30 122.1(4) . . ?
C27 C28 C29 121.2(4) . . ?
C27 C28 H22 119.4 . . ?
C29 C28 H22 119.4 . . ?
C28 C29 C24 119.6(4) . . ?
C28 C29 H23 120.2 . . ?
C24 C29 H23 120.2 . . ?
C27 C30 H24 109.5 . . ?
C27 C30 H25 109.5 . . ?
H24 C30 H25 109.5 . . ?
C27 C30 H26 109.5 . . ?
H24 C30 H26 109.5 . . ?
H25 C30 H26 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 N1 C1 32.7(3) . . . . ?
O3 S1 N1 C1 164.2(2) . . . . ?
C17 S1 N1 C1 -81.9(3) . . . . ?
O4 S1 N1 C15 -135.1(2) . . . . ?
O3 S1 N1 C15 -3.6(3) . . . . ?
C17 S1 N1 C15 110.3(3) . . . . ?
O5 S2 N2 C11 168.8(2) . . . . ?
O6 S2 N2 C11 39.5(3) . . . . ?
C24 S2 N2 C11 -75.8(2) . . . . ?
O5 S2 N2 C16 -44.0(3) . . . . ?
O6 S2 N2 C16 -173.3(2) . . . . ?
C24 S2 N2 C16 71.4(3) . . . . ?
C15 N1 C1 C2 -107.9(4) . . . . ?
S1 N1 C1 C2 84.0(3) . . . . ?
C15 N1 C1 C14 70.6(4) . . . . ?
S1 N1 C1 C14 -97.5(3) . . . . ?
C14 C1 C2 C3 1.2(5) . . . . ?
N1 C1 C2 C3 179.7(3) . . . . ?
C1 C2 C3 C4 -0.5(6) . . . . ?
C2 C3 C4 C5 -0.7(5) . . . . ?
C3 C4 C5 C14 1.1(5) . . . . ?
C3 C4 C5 C6 -178.7(3) . . . . ?
C4 C5 C6 O2 -2.0(5) . . . . ?
C14 C5 C6 O2 178.2(3) . . . . ?
C4 C5 C6 C7 175.3(3) . . . . ?
C14 C5 C6 C7 -4.5(5) . . . . ?
O2 C6 C7 C8 -1.5(5) . . . . ?
C5 C6 C7 C8 -178.8(3) . . . . ?
O2 C6 C7 C12 176.5(3) . . . . ?
C5 C6 C7 C12 -0.8(5) . . . . ?
C12 C7 C8 C9 -0.4(5) . . . . ?
C6 C7 C8 C9 177.6(3) . . . . ?
C7 C8 C9 C10 -4.8(5) . . . . ?
C8 C9 C10 C11 3.8(5) . . . . ?
C9 C10 C11 C12 2.5(5) . . . . ?
C9 C10 C11 N2 -177.0(3) . . . . ?
C16 N2 C11 C10 -63.8(4) . . . . ?
S2 N2 C11 C10 83.9(3) . . . . ?
C16 N2 C11 C12 116.8(3) . . . . ?
S2 N2 C11 C12 -95.6(3) . . . . ?
C10 C11 C12 C7 -7.6(5) . . . . ?
N2 C11 C12 C7 171.9(3) . . . . ?
C10 C11 C12 C13 167.9(3) . . . . ?
N2 C11 C12 C13 -12.7(5) . . . . ?
C8 C7 C12 C11 6.6(5) . . . . ?
C6 C7 C12 C11 -171.4(3) . . . . ?
C8 C7 C12 C13 -169.0(3) . . . . ?
C6 C7 C12 C13 13.0(5) . . . . ?
C11 C12 C13 O1 -21.6(5) . . . . ?
C7 C12 C13 O1 153.8(3) . . . . ?
C11 C12 C13 C14 164.6(3) . . . . ?
C7 C12 C13 C14 -20.1(4) . . . . ?
C4 C5 C14 C1 -0.4(5) . . . . ?
C6 C5 C14 C1 179.4(3) . . . . ?
C4 C5 C14 C13 177.5(3) . . . . ?
C6 C5 C14 C13 -2.7(5) . . . . ?
C2 C1 C14 C5 -0.8(5) . . . . ?
N1 C1 C14 C5 -179.2(3) . . . . ?
C2 C1 C14 C13 -178.5(3) . . . . ?
N1 C1 C14 C13 3.0(5) . . . . ?
O1 C13 C14 C5 -159.0(3) . . . . ?
C12 C13 C14 C5 14.7(4) . . . . ?
O1 C13 C14 C1 18.8(5) . . . . ?
C12 C13 C14 C1 -167.5(3) . . . . ?
O4 S1 C17 C22 -177.6(3) . . . . ?
O3 S1 C17 C22 52.7(3) . . . . ?
N1 S1 C17 C22 -60.7(3) . . . . ?
O4 S1 C17 C18 5.5(3) . . . . ?
O3 S1 C17 C18 -124.2(3) . . . . ?
N1 S1 C17 C18 122.4(3) . . . . ?
C22 C17 C18 C19 -2.8(6) . . . . ?
S1 C17 C18 C19 174.1(3) . . . . ?
C17 C18 C19 C20 0.0(6) . . . . ?
C18 C19 C20 C21 3.6(6) . . . . ?
C18 C19 C20 C23 -177.9(3) . . . . ?
C19 C20 C21 C22 -4.3(6) . . . . ?
C23 C20 C21 C22 177.1(3) . . . . ?
C18 C17 C22 C21 2.1(5) . . . . ?
S1 C17 C22 C21 -174.9(3) . . . . ?
C20 C21 C22 C17 1.5(6) . . . . ?
O5 S2 C24 C25 -139.8(3) . . . . ?
O6 S2 C24 C25 -9.1(3) . . . . ?
N2 S2 C24 C25 105.3(3) . . . . ?
O5 S2 C24 C29 41.1(3) . . . . ?
O6 S2 C24 C29 171.8(3) . . . . ?
N2 S2 C24 C29 -73.8(3) . . . . ?
C29 C24 C25 C26 -1.9(5) . . . . ?
S2 C24 C25 C26 179.0(3) . . . . ?
C24 C25 C26 C27 1.9(6) . . . . ?
C25 C26 C27 C28 0.5(6) . . . . ?
C25 C26 C27 C30 -179.2(4) . . . . ?
C26 C27 C28 C29 -3.1(6) . . . . ?
C30 C27 C28 C29 176.6(4) . . . . ?
C27 C28 C29 C24 3.2(6) . . . . ?
C25 C24 C29 C28 -0.6(5) . . . . ?
S2 C24 C29 C28 178.5(3) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform/hexane'
####################################################################### 
# 
# 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_200615TT2
_database_code_depnum_ccdc_archive 'CCDC 2013365'
loop_
_audit_author_name
_audit_author_address
'Takashi Takeda'
;Tohoku University
Japan
;
_audit_update_record             
;
2020-07-01 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C32 H28 Cl6 N2 O6 S2'
_chemical_formula_moiety         'C32 H28 Cl6 N2 O6 S2'
_chemical_formula_weight         813.42
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
#------------------------------------------------------------------------------
_cell_length_a                   52.9762(19)
_cell_length_b                   15.1879(5)
_cell_length_c                   13.2000(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.745(7)
_cell_angle_gamma                90.0000
_cell_volume                     10359.0(7)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    28350
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      68.31
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4992.00
_exptl_absorpt_coefficient_mu    6.076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.200
_exptl_absorpt_correction_T_max  0.402

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            57350
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_theta_max         68.253
_diffrn_reflns_theta_min         3.033
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_limit_h_min       -63
_diffrn_reflns_limit_h_max       63
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             9364
_reflns_number_gt                7317
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_ref         0.1561
_refine_ls_wR_factor_gt          0.1456
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9364
_refine_ls_number_parameters     649
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0854P)²+10.0655P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.92
_refine_diff_density_min         -0.63
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.3639 0.7018
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.28158(2) 0.79958(6) 0.20741(8) 0.0546(3) Uani 1 1 d . . . . .
Cl2 Cl 0.28613(2) 0.73419(5) 0.00803(8) 0.0406(2) Uani 1 1 d . . . . .
Cl3 Cl 0.30539(2) 0.90700(6) 0.07542(10) 0.0583(3) Uani 1 1 d . . . . .
Cl4 Cl 0.38560(2) 0.68970(6) 0.41381(9) 0.0584(3) Uani 1 1 d . . . . .
Cl5 Cl 0.35622(2) 0.83212(6) 0.30318(8) 0.0459(3) Uani 1 1 d . . . . .
Cl6 Cl 0.38197(2) 0.85295(7) 0.51816(8) 0.0495(3) Uani 1 1 d . . . . .
Cl7 Cl 0.45161(2) 0.77086(6) 0.53203(8) 0.0471(3) Uani 1 1 d . . . . .
Cl8 Cl 0.45812(3) 0.68450(7) 0.72894(9) 0.0733(4) Uani 1 1 d . . . . .
Cl9 Cl 0.47180(3) 0.59522(6) 0.55728(11) 0.0665(4) Uani 1 1 d . . . . .
S1 S 0.28011(2) 0.49387(5) 0.38569(7) 0.0303(2) Uani 1 1 d . . . . .
S2 S 0.38811(2) 0.52342(5) 0.08884(7) 0.0313(2) Uani 1 1 d . . . . .
S3 S 0.44451(2) 0.99212(5) 0.39647(7) 0.0310(2) Uani 1 1 d . . . . .
O1 O 0.28034(5) 0.31587(15) 0.2008(2) 0.0401(6) Uani 1 1 d . . . . .
O2 O 0.38032(5) 0.32093(16) 0.2050(3) 0.0532(8) Uani 1 1 d . . . . .
O3 O 0.25406(5) 0.47831(15) 0.3950(2) 0.0398(6) Uani 1 1 d . . . . .
O4 O 0.30078(5) 0.43887(14) 0.43837(19) 0.0358(6) Uani 1 1 d . . . . .
O5 O 0.41510(5) 0.50525(16) 0.0985(2) 0.0411(6) Uani 1 1 d . . . . .
O6 O 0.36921(5) 0.48298(14) 0.00857(18) 0.0351(6) Uani 1 1 d . . . . .
O7 O 0.45164(5) 0.81128(15) 0.2814(2) 0.0462(7) Uani 1 1 d . . . . .
O8 O 0.41803(5) 0.96998(16) 0.3914(2) 0.0410(6) Uani 1 1 d . . . . .
O9 O 0.46485(5) 0.94242(15) 0.46008(19) 0.0355(6) Uani 1 1 d . . . . .
N1 N 0.28000(5) 0.48584(17) 0.2628(2) 0.0282(6) Uani 1 1 d . . . . .
N2 N 0.38177(5) 0.49696(18) 0.2000(2) 0.0309(6) Uani 1 1 d . . . . .
N3 N 0.44866(5) 0.98637(17) 0.2776(2) 0.0295(6) Uani 1 1 d . . . . .
C1 C 0.30488(6) 0.4859(2) 0.2364(2) 0.0264(7) Uani 1 1 d . . . . .
C2 C 0.31656(7) 0.5651(2) 0.2243(3) 0.0299(7) Uani 1 1 d . . . . .
H1 H 0.307280 0.618518 0.225309 0.036 Uiso 1 1 calc R U . . .
C3 C 0.34171(7) 0.5674(2) 0.2107(3) 0.0293(7) Uani 1 1 d . . . . .
H2 H 0.349598 0.622388 0.202525 0.035 Uiso 1 1 calc R U . . .
C4 C 0.35542(6) 0.4903(2) 0.2089(3) 0.0273(7) Uani 1 1 d . . . . .
C5 C 0.34373(6) 0.4080(2) 0.2179(3) 0.0274(7) Uani 1 1 d . . . . .
C6 C 0.35829(7) 0.3233(2) 0.2187(3) 0.0322(8) Uani 1 1 d . . . . .
C7 C 0.34541(7) 0.2406(2) 0.2380(3) 0.0320(8) Uani 1 1 d . . . . .
C8 C 0.35972(8) 0.1621(2) 0.2503(3) 0.0371(9) Uani 1 1 d . . . . .
H3 H 0.377283 0.162313 0.244535 0.045 Uiso 1 1 calc R U . . .
C9 C 0.34820(9) 0.0849(2) 0.2706(3) 0.0464(10) Uani 1 1 d . . . . .
H4 H 0.357933 0.031833 0.279446 0.056 Uiso 1 1 calc R U . . .
C10 C 0.32243(9) 0.0838(2) 0.2784(3) 0.0461(10) Uani 1 1 d . . . . .
H5 H 0.314750 0.030365 0.293813 0.055 Uiso 1 1 calc R U . . .
C11 C 0.30809(8) 0.1600(2) 0.2638(3) 0.0385(9) Uani 1 1 d . . . . .
H6 H 0.290394 0.158773 0.267653 0.046 Uiso 1 1 calc R U . . .
C12 C 0.31936(7) 0.2390(2) 0.2435(3) 0.0314(8) Uani 1 1 d . . . . .
C13 C 0.30379(7) 0.3204(2) 0.2246(3) 0.0294(7) Uani 1 1 d . . . . .
C14 C 0.31781(6) 0.4064(2) 0.2284(2) 0.0260(7) Uani 1 1 d . . . . .
C15 C 0.25821(7) 0.5218(2) 0.1848(3) 0.0397(9) Uani 1 1 d . . . . .
H7A H 0.242335 0.518363 0.211167 0.048 Uiso 1 1 calc R U . . .
H8B H 0.261745 0.583465 0.170782 0.048 Uiso 1 1 calc R U . . .
H9C H 0.256031 0.487672 0.120448 0.048 Uiso 1 1 calc R U . . .
C16 C 0.40260(7) 0.4881(2) 0.2929(3) 0.0367(8) Uani 1 1 d . . . . .
H10A H 0.419361 0.494238 0.273751 0.044 Uiso 1 1 calc R U . . .
H11B H 0.400828 0.534037 0.343005 0.044 Uiso 1 1 calc R U . . .
H12C H 0.401546 0.430063 0.324182 0.044 Uiso 1 1 calc R U . . .
C17 C 0.28794(7) 0.6035(2) 0.4228(3) 0.0275(7) Uani 1 1 d . . . . .
C18 C 0.26827(7) 0.6656(2) 0.4106(3) 0.0314(8) Uani 1 1 d . . . . .
H13 H 0.250699 0.648438 0.387389 0.038 Uiso 1 1 calc R U . . .
C19 C 0.27470(7) 0.7525(2) 0.4327(3) 0.0330(8) Uani 1 1 d . . . . .
H14 H 0.261323 0.795232 0.425490 0.040 Uiso 1 1 calc R U . . .
C20 C 0.30024(7) 0.7790(2) 0.4652(3) 0.0319(8) Uani 1 1 d . . . . .
C21 C 0.31950(7) 0.7150(2) 0.4786(3) 0.0313(8) Uani 1 1 d . . . . .
H15 H 0.337057 0.731916 0.502937 0.038 Uiso 1 1 calc R U . . .
C22 C 0.31358(6) 0.6275(2) 0.4572(3) 0.0286(7) Uani 1 1 d . . . . .
H16 H 0.326908 0.584477 0.465859 0.034 Uiso 1 1 calc R U . . .
C23 C 0.30696(8) 0.8745(2) 0.4860(3) 0.0418(9) Uani 1 1 d . . . . .
H17A H 0.325779 0.880894 0.508126 0.050 Uiso 1 1 calc R U . . .
H18B H 0.300697 0.908719 0.422406 0.050 Uiso 1 1 calc R U . . .
H19C H 0.298769 0.896253 0.540848 0.050 Uiso 1 1 calc R U . . .
C24 C 0.38349(6) 0.6382(2) 0.0747(3) 0.0291(7) Uani 1 1 d . . . . .
C25 C 0.36116(7) 0.6705(2) 0.0108(3) 0.0311(8) Uani 1 1 d . . . . .
H20 H 0.348652 0.631374 -0.027744 0.037 Uiso 1 1 calc R U . . .
C26 C 0.35724(7) 0.7608(2) 0.0035(3) 0.0332(8) Uani 1 1 d . . . . .
H21 H 0.341920 0.783292 -0.040287 0.040 Uiso 1 1 calc R U . . .
C27 C 0.37529(7) 0.8188(2) 0.0592(3) 0.0317(8) Uani 1 1 d . . . . .
C28 C 0.39755(7) 0.7847(2) 0.1246(3) 0.0375(9) Uani 1 1 d . . . . .
H22 H 0.409918 0.823797 0.163992 0.045 Uiso 1 1 calc R U . . .
C29 C 0.40185(7) 0.6953(2) 0.1329(3) 0.0353(8) Uani 1 1 d . . . . .
H23 H 0.417038 0.672726 0.177495 0.042 Uiso 1 1 calc R U . . .
C30 C 0.37118(7) 0.9168(2) 0.0508(3) 0.0389(9) Uani 1 1 d . . . . .
H24A H 0.385886 0.946876 0.095436 0.047 Uiso 1 1 calc R U . . .
H25B H 0.369727 0.935275 -0.021434 0.047 Uiso 1 1 calc R U . . .
H26C H 0.355240 0.932164 0.072836 0.047 Uiso 1 1 calc R U . . .
C31 C 0.47482(6) 0.9814(2) 0.2640(3) 0.0282(7) Uani 1 1 d . . . . .
C32 C 0.48742(6) 1.0599(2) 0.2558(3) 0.0308(8) Uani 1 1 d . . . . .
H27 H 0.478635 1.114195 0.258148 0.037 Uiso 1 1 calc R U . . .
C33 C 0.48796(8) 0.5731(2) 0.2626(3) 0.0471(10) Uani 1 1 d . . . . .
H28 H 0.479870 0.518866 0.272241 0.057 Uiso 1 1 calc R U . . .
C34 C 0.47576(8) 0.6512(2) 0.2737(3) 0.0393(9) Uani 1 1 d . . . . .
H29 H 0.459189 0.650919 0.290207 0.047 Uiso 1 1 calc R U . . .
C35 C 0.48775(7) 0.7313(2) 0.2606(3) 0.0325(8) Uani 1 1 d . . . . .
C36 C 0.47364(7) 0.8146(2) 0.2674(3) 0.0334(8) Uani 1 1 d . . . . .
C37 C 0.48727(6) 0.9003(2) 0.2582(3) 0.0292(7) Uani 1 1 d . . . . .
C38 C 0.43028(7) 1.0351(2) 0.1961(3) 0.0387(9) Uani 1 1 d . . . . .
H30A H 0.413086 1.034751 0.212238 0.046 Uiso 1 1 calc R U . . .
H31B H 0.436204 1.096000 0.193431 0.046 Uiso 1 1 calc R U . . .
H32C H 0.429368 1.006791 0.128670 0.046 Uiso 1 1 calc R U . . .
C39 C 0.44879(7) 1.1033(2) 0.4331(3) 0.0305(8) Uani 1 1 d . . . . .
C40 C 0.42758(7) 1.1590(2) 0.4159(3) 0.0355(8) Uani 1 1 d . . . . .
H33 H 0.410651 1.136132 0.391191 0.043 Uiso 1 1 calc R U . . .
C41 C 0.43120(7) 1.2479(2) 0.4349(3) 0.0367(8) Uani 1 1 d . . . . .
H34 H 0.416630 1.286017 0.423089 0.044 Uiso 1 1 calc R U . . .
C42 C 0.45588(7) 1.2826(2) 0.4713(3) 0.0342(8) Uani 1 1 d . . . . .
C43 C 0.47682(7) 1.2247(2) 0.4894(3) 0.0320(8) Uani 1 1 d . . . . .
H35 H 0.493764 1.247157 0.515054 0.038 Uiso 1 1 calc R U . . .
C44 C 0.47356(7) 1.1358(2) 0.4711(3) 0.0311(8) Uani 1 1 d . . . . .
H36 H 0.488040 1.097278 0.484340 0.037 Uiso 1 1 calc R U . . .
C45 C 0.45970(8) 1.3791(2) 0.4896(3) 0.0433(9) Uani 1 1 d . . . . .
H37A H 0.478174 1.391426 0.514931 0.052 Uiso 1 1 calc R U . . .
H38B H 0.453242 1.410892 0.424505 0.052 Uiso 1 1 calc R U . . .
H39C H 0.450197 1.398226 0.541576 0.052 Uiso 1 1 calc R U . . .
C46 C 0.28122(7) 0.8284(2) 0.0788(3) 0.0327(8) Uani 1 1 d . . . . .
H40 H 0.263967 0.854375 0.046649 0.039 Uiso 1 1 calc R U . . .
C47 C 0.38386(8) 0.8043(2) 0.3989(3) 0.0382(9) Uani 1 1 d . . . . .
H41 H 0.399702 0.825966 0.377324 0.046 Uiso 1 1 calc R U . . .
C48 C 0.45039(8) 0.6695(2) 0.5944(3) 0.0371(9) Uani 1 1 d . . . . .
H42 H 0.432426 0.645406 0.573470 0.045 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2014 (Burla, et al., 2014)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C46 1.749(4) . ?
Cl2 C46 1.759(3) . ?
Cl3 C46 1.758(3) . ?
Cl4 C47 1.751(3) . ?
Cl5 C47 1.762(4) . ?
Cl6 C47 1.762(4) . ?
Cl7 C48 1.753(3) . ?
Cl8 C48 1.748(4) . ?
Cl9 C48 1.745(4) . ?
S1 O4 1.430(3) . ?
S1 O3 1.432(2) . ?
S1 N1 1.626(3) . ?
S1 C17 1.759(3) . ?
S2 O6 1.426(3) . ?
S2 O5 1.434(2) . ?
S2 N2 1.626(3) . ?
S2 C24 1.765(3) . ?
S3 O9 1.427(2) . ?
S3 O8 1.430(2) . ?
S3 N3 1.634(3) . ?
S3 C39 1.757(3) . ?
O1 C13 1.214(4) . ?
O2 C6 1.221(4) . ?
O7 C36 1.221(4) . ?
N1 C1 1.435(4) . ?
N1 C15 1.472(4) . ?
N2 C4 1.430(4) . ?
N2 C16 1.464(4) . ?
N3 C31 1.438(4) . ?
N3 C38 1.480(4) . ?
C1 C2 1.378(4) . ?
C1 C14 1.404(4) . ?
C2 C3 1.384(4) . ?
C2 H1 0.9500 . ?
C3 C4 1.382(4) . ?
C3 H2 0.9500 . ?
C4 C5 1.411(4) . ?
C5 C14 1.410(5) . ?
C5 C6 1.499(4) . ?
C6 C7 1.478(5) . ?
C7 C12 1.398(5) . ?
C7 C8 1.403(5) . ?
C8 C9 1.376(5) . ?
C8 H3 0.9500 . ?
C9 C10 1.392(6) . ?
C9 H4 0.9500 . ?
C10 C11 1.374(5) . ?
C10 H5 0.9500 . ?
C11 C12 1.393(4) . ?
C11 H6 0.9500 . ?
C12 C13 1.477(5) . ?
C13 C14 1.498(4) . ?
C15 H7A 0.9800 . ?
C15 H8B 0.9800 . ?
C15 H9C 0.9800 . ?
C16 H10A 0.9800 . ?
C16 H11B 0.9800 . ?
C16 H12C 0.9800 . ?
C17 C22 1.383(5) . ?
C17 C18 1.388(5) . ?
C18 C19 1.379(5) . ?
C18 H13 0.9500 . ?
C19 C20 1.386(5) . ?
C19 H14 0.9500 . ?
C20 C21 1.392(5) . ?
C20 C23 1.504(5) . ?
C21 C22 1.381(5) . ?
C21 H15 0.9500 . ?
C22 H16 0.9500 . ?
C23 H17A 0.9800 . ?
C23 H18B 0.9800 . ?
C23 H19C 0.9800 . ?
C24 C25 1.383(5) . ?
C24 C29 1.399(5) . ?
C25 C26 1.387(5) . ?
C25 H20 0.9500 . ?
C26 C27 1.385(5) . ?
C26 H21 0.9500 . ?
C27 C28 1.399(5) . ?
C27 C30 1.505(4) . ?
C28 C29 1.376(5) . ?
C28 H22 0.9500 . ?
C29 H23 0.9500 . ?
C30 H24A 0.9800 . ?
C30 H25B 0.9800 . ?
C30 H26C 0.9800 . ?
C31 C32 1.383(4) . ?
C31 C37 1.408(4) . ?
C32 C32 1.375(6) 2_655 ?
C32 H27 0.9500 . ?
C33 C34 1.374(5) . ?
C33 C33 1.388(8) 2_655 ?
C33 H28 0.9500 . ?
C34 C35 1.401(5) . ?
C34 H29 0.9500 . ?
C35 C35 1.387(7) 2_655 ?
C35 C36 1.481(5) . ?
C36 C37 1.506(4) . ?
C37 C37 1.412(7) 2_655 ?
C38 H30A 0.9800 . ?
C38 H31B 0.9800 . ?
C38 H32C 0.9800 . ?
C39 C40 1.385(5) . ?
C39 C44 1.389(5) . ?
C40 C41 1.378(5) . ?
C40 H33 0.9500 . ?
C41 C42 1.393(5) . ?
C41 H34 0.9500 . ?
C42 C43 1.395(5) . ?
C42 C45 1.491(5) . ?
C43 C44 1.375(5) . ?
C43 H35 0.9500 . ?
C44 H36 0.9500 . ?
C45 H37A 0.9800 . ?
C45 H38B 0.9800 . ?
C45 H39C 0.9800 . ?
C46 H40 1.0000 . ?
C47 H41 1.0000 . ?
C48 H42 1.0000 . ?

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 120.74(15) . . ?
O4 S1 N1 105.99(14) . . ?
O3 S1 N1 106.34(15) . . ?
O4 S1 C17 108.02(16) . . ?
O3 S1 C17 107.75(15) . . ?
N1 S1 C17 107.33(14) . . ?
O6 S2 O5 120.38(15) . . ?
O6 S2 N2 108.25(14) . . ?
O5 S2 N2 105.82(16) . . ?
O6 S2 C24 106.78(16) . . ?
O5 S2 C24 108.17(15) . . ?
N2 S2 C24 106.75(15) . . ?
O9 S3 O8 120.58(15) . . ?
O9 S3 N3 107.01(14) . . ?
O8 S3 N3 106.33(15) . . ?
O9 S3 C39 108.16(16) . . ?
O8 S3 C39 107.73(15) . . ?
N3 S3 C39 106.19(15) . . ?
C1 N1 C15 116.8(3) . . ?
C1 N1 S1 116.1(2) . . ?
C15 N1 S1 120.0(2) . . ?
C4 N2 C16 119.6(3) . . ?
C4 N2 S2 119.4(2) . . ?
C16 N2 S2 120.8(2) . . ?
C31 N3 C38 115.7(3) . . ?
C31 N3 S3 117.4(2) . . ?
C38 N3 S3 117.7(2) . . ?
C2 C1 C14 120.2(3) . . ?
C2 C1 N1 119.3(3) . . ?
C14 C1 N1 120.5(3) . . ?
C1 C2 C3 120.5(3) . . ?
C1 C2 H1 119.8 . . ?
C3 C2 H1 119.8 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H2 119.8 . . ?
C2 C3 H2 119.8 . . ?
C3 C4 C5 120.5(3) . . ?
C3 C4 N2 117.9(3) . . ?
C5 C4 N2 121.6(3) . . ?
C14 C5 C4 118.6(3) . . ?
C14 C5 C6 119.7(3) . . ?
C4 C5 C6 121.7(3) . . ?
O2 C6 C7 119.6(3) . . ?
O2 C6 C5 122.1(3) . . ?
C7 C6 C5 118.3(3) . . ?
C12 C7 C8 119.6(3) . . ?
C12 C7 C6 121.5(3) . . ?
C8 C7 C6 118.9(3) . . ?
C9 C8 C7 119.7(4) . . ?
C9 C8 H3 120.1 . . ?
C7 C8 H3 120.1 . . ?
C8 C9 C10 120.6(3) . . ?
C8 C9 H4 119.7 . . ?
C10 C9 H4 119.7 . . ?
C11 C10 C9 120.0(3) . . ?
C11 C10 H5 120.0 . . ?
C9 C10 H5 120.0 . . ?
C10 C11 C12 120.3(4) . . ?
C10 C11 H6 119.8 . . ?
C12 C11 H6 119.8 . . ?
C11 C12 C7 119.7(3) . . ?
C11 C12 C13 120.4(3) . . ?
C7 C12 C13 119.9(3) . . ?
O1 C13 C12 119.9(3) . . ?
O1 C13 C14 122.0(3) . . ?
C12 C13 C14 118.0(3) . . ?
C1 C14 C5 119.6(3) . . ?
C1 C14 C13 120.4(3) . . ?
C5 C14 C13 119.9(3) . . ?
N1 C15 H7A 109.5 . . ?
N1 C15 H8B 109.5 . . ?
H7A C15 H8B 109.5 . . ?
N1 C15 H9C 109.5 . . ?
H7A C15 H9C 109.5 . . ?
H8B C15 H9C 109.5 . . ?
N2 C16 H10A 109.5 . . ?
N2 C16 H11B 109.5 . . ?
H10A C16 H11B 109.5 . . ?
N2 C16 H12C 109.5 . . ?
H10A C16 H12C 109.5 . . ?
H11B C16 H12C 109.5 . . ?
C22 C17 C18 121.2(3) . . ?
C22 C17 S1 119.7(3) . . ?
C18 C17 S1 119.0(3) . . ?
C19 C18 C17 118.8(3) . . ?
C19 C18 H13 120.6 . . ?
C17 C18 H13 120.6 . . ?
C18 C19 C20 121.5(3) . . ?
C18 C19 H14 119.3 . . ?
C20 C19 H14 119.3 . . ?
C19 C20 C21 118.3(3) . . ?
C19 C20 C23 120.8(3) . . ?
C21 C20 C23 120.9(3) . . ?
C22 C21 C20 121.3(3) . . ?
C22 C21 H15 119.3 . . ?
C20 C21 H15 119.3 . . ?
C21 C22 C17 118.9(3) . . ?
C21 C22 H16 120.6 . . ?
C17 C22 H16 120.6 . . ?
C20 C23 H17A 109.5 . . ?
C20 C23 H18B 109.5 . . ?
H17A C23 H18B 109.5 . . ?
C20 C23 H19C 109.5 . . ?
H17A C23 H19C 109.5 . . ?
H18B C23 H19C 109.5 . . ?
C25 C24 C29 120.8(3) . . ?
C25 C24 S2 119.7(3) . . ?
C29 C24 S2 119.4(3) . . ?
C24 C25 C26 119.2(3) . . ?
C24 C25 H20 120.4 . . ?
C26 C25 H20 120.4 . . ?
C27 C26 C25 121.1(3) . . ?
C27 C26 H21 119.4 . . ?
C25 C26 H21 119.4 . . ?
C26 C27 C28 118.7(3) . . ?
C26 C27 C30 121.2(3) . . ?
C28 C27 C30 120.1(3) . . ?
C29 C28 C27 121.1(3) . . ?
C29 C28 H22 119.4 . . ?
C27 C28 H22 119.4 . . ?
C28 C29 C24 119.0(3) . . ?
C28 C29 H23 120.5 . . ?
C24 C29 H23 120.5 . . ?
C27 C30 H24A 109.5 . . ?
C27 C30 H25B 109.5 . . ?
H24A C30 H25B 109.5 . . ?
C27 C30 H26C 109.5 . . ?
H24A C30 H26C 109.5 . . ?
H25B C30 H26C 109.5 . . ?
C32 C31 C37 120.7(3) . . ?
C32 C31 N3 117.4(3) . . ?
C37 C31 N3 121.9(3) . . ?
C32 C32 C31 120.35(19) 2_655 . ?
C32 C32 H27 119.8 2_655 . ?
C31 C32 H27 119.8 . . ?
C34 C33 C33 120.3(2) . 2_655 ?
C34 C33 H28 119.9 . . ?
C33 C33 H28 119.9 2_655 . ?
C33 C34 C35 120.0(4) . . ?
C33 C34 H29 120.0 . . ?
C35 C34 H29 120.0 . . ?
C35 C35 C34 119.7(2) 2_655 . ?
C35 C35 C36 121.28(19) 2_655 . ?
C34 C35 C36 119.0(3) . . ?
O7 C36 C35 119.0(3) . . ?
O7 C36 C37 122.6(3) . . ?
C35 C36 C37 118.4(3) . . ?
C31 C37 C37 118.89(19) . 2_655 ?
C31 C37 C36 120.9(3) . . ?
C37 C37 C36 120.21(19) 2_655 . ?
N3 C38 H30A 109.5 . . ?
N3 C38 H31B 109.5 . . ?
H30A C38 H31B 109.5 . . ?
N3 C38 H32C 109.5 . . ?
H30A C38 H32C 109.5 . . ?
H31B C38 H32C 109.5 . . ?
C40 C39 C44 120.6(3) . . ?
C40 C39 S3 119.4(3) . . ?
C44 C39 S3 119.7(3) . . ?
C41 C40 C39 119.6(3) . . ?
C41 C40 H33 120.2 . . ?
C39 C40 H33 120.2 . . ?
C40 C41 C42 121.0(3) . . ?
C40 C41 H34 119.5 . . ?
C42 C41 H34 119.5 . . ?
C41 C42 C43 118.1(3) . . ?
C41 C42 C45 120.8(3) . . ?
C43 C42 C45 121.2(3) . . ?
C44 C43 C42 121.6(3) . . ?
C44 C43 H35 119.2 . . ?
C42 C43 H35 119.2 . . ?
C43 C44 C39 119.0(3) . . ?
C43 C44 H36 120.5 . . ?
C39 C44 H36 120.5 . . ?
C42 C45 H37A 109.5 . . ?
C42 C45 H38B 109.5 . . ?
H37A C45 H38B 109.5 . . ?
C42 C45 H39C 109.5 . . ?
H37A C45 H39C 109.5 . . ?
H38B C45 H39C 109.5 . . ?
Cl1 C46 Cl3 110.0(2) . . ?
Cl1 C46 Cl2 109.91(18) . . ?
Cl3 C46 Cl2 110.19(19) . . ?
Cl1 C46 H40 108.9 . . ?
Cl3 C46 H40 108.9 . . ?
Cl2 C46 H40 108.9 . . ?
Cl4 C47 Cl6 109.2(2) . . ?
Cl4 C47 Cl5 109.5(2) . . ?
Cl6 C47 Cl5 109.8(2) . . ?
Cl4 C47 H41 109.5 . . ?
Cl6 C47 H41 109.5 . . ?
Cl5 C47 H41 109.5 . . ?
Cl9 C48 Cl8 110.4(2) . . ?
Cl9 C48 Cl7 110.0(2) . . ?
Cl8 C48 Cl7 109.77(19) . . ?
Cl9 C48 H42 108.9 . . ?
Cl8 C48 H42 108.9 . . ?
Cl7 C48 H42 108.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 S1 N1 C1 -41.3(2) . . . . ?
O3 S1 N1 C1 -171.0(2) . . . . ?
C17 S1 N1 C1 73.9(2) . . . . ?
O4 S1 N1 C15 169.1(2) . . . . ?
O3 S1 N1 C15 39.5(3) . . . . ?
C17 S1 N1 C15 -75.6(3) . . . . ?
O6 S2 N2 C4 -37.0(3) . . . . ?
O5 S2 N2 C4 -167.3(2) . . . . ?
C24 S2 N2 C4 77.7(3) . . . . ?
O6 S2 N2 C16 148.9(3) . . . . ?
O5 S2 N2 C16 18.6(3) . . . . ?
C24 S2 N2 C16 -96.5(3) . . . . ?
O9 S3 N3 C31 -33.0(3) . . . . ?
O8 S3 N3 C31 -163.1(2) . . . . ?
C39 S3 N3 C31 82.4(2) . . . . ?
O9 S3 N3 C38 -178.4(2) . . . . ?
O8 S3 N3 C38 51.5(3) . . . . ?
C39 S3 N3 C38 -63.0(3) . . . . ?
C15 N1 C1 C2 65.5(4) . . . . ?
S1 N1 C1 C2 -85.0(3) . . . . ?
C15 N1 C1 C14 -117.8(3) . . . . ?
S1 N1 C1 C14 91.6(3) . . . . ?
C14 C1 C2 C3 -4.1(5) . . . . ?
N1 C1 C2 C3 172.6(3) . . . . ?
C1 C2 C3 C4 0.1(5) . . . . ?
C2 C3 C4 C5 1.8(5) . . . . ?
C2 C3 C4 N2 -176.8(3) . . . . ?
C16 N2 C4 C3 100.1(4) . . . . ?
S2 N2 C4 C3 -74.2(4) . . . . ?
C16 N2 C4 C5 -78.6(4) . . . . ?
S2 N2 C4 C5 107.2(3) . . . . ?
C3 C4 C5 C14 0.2(5) . . . . ?
N2 C4 C5 C14 178.8(3) . . . . ?
C3 C4 C5 C6 -178.6(3) . . . . ?
N2 C4 C5 C6 0.0(5) . . . . ?
C14 C5 C6 O2 176.5(3) . . . . ?
C4 C5 C6 O2 -4.7(6) . . . . ?
C14 C5 C6 C7 -4.2(5) . . . . ?
C4 C5 C6 C7 174.5(3) . . . . ?
O2 C6 C7 C12 -173.4(4) . . . . ?
C5 C6 C7 C12 7.4(5) . . . . ?
O2 C6 C7 C8 6.2(5) . . . . ?
C5 C6 C7 C8 -173.1(3) . . . . ?
C12 C7 C8 C9 -1.9(5) . . . . ?
C6 C7 C8 C9 178.5(3) . . . . ?
C7 C8 C9 C10 0.5(6) . . . . ?
C8 C9 C10 C11 1.2(6) . . . . ?
C9 C10 C11 C12 -1.4(6) . . . . ?
C10 C11 C12 C7 -0.1(6) . . . . ?
C10 C11 C12 C13 178.1(3) . . . . ?
C8 C7 C12 C11 1.7(5) . . . . ?
C6 C7 C12 C11 -178.7(3) . . . . ?
C8 C7 C12 C13 -176.5(3) . . . . ?
C6 C7 C12 C13 3.1(5) . . . . ?
C11 C12 C13 O1 -18.6(5) . . . . ?
C7 C12 C13 O1 159.6(3) . . . . ?
C11 C12 C13 C14 165.6(3) . . . . ?
C7 C12 C13 C14 -16.2(5) . . . . ?
C2 C1 C14 C5 6.1(5) . . . . ?
N1 C1 C14 C5 -170.6(3) . . . . ?
C2 C1 C14 C13 -170.3(3) . . . . ?
N1 C1 C14 C13 13.1(5) . . . . ?
C4 C5 C14 C1 -4.1(5) . . . . ?
C6 C5 C14 C1 174.7(3) . . . . ?
C4 C5 C14 C13 172.3(3) . . . . ?
C6 C5 C14 C13 -9.0(5) . . . . ?
O1 C13 C14 C1 19.9(5) . . . . ?
C12 C13 C14 C1 -164.5(3) . . . . ?
O1 C13 C14 C5 -156.4(3) . . . . ?
C12 C13 C14 C5 19.2(5) . . . . ?
O4 S1 C17 C22 24.8(3) . . . . ?
O3 S1 C17 C22 156.8(3) . . . . ?
N1 S1 C17 C22 -89.1(3) . . . . ?
O4 S1 C17 C18 -159.4(3) . . . . ?
O3 S1 C17 C18 -27.4(3) . . . . ?
N1 S1 C17 C18 86.8(3) . . . . ?
C22 C17 C18 C19 0.4(5) . . . . ?
S1 C17 C18 C19 -175.4(3) . . . . ?
C17 C18 C19 C20 0.9(5) . . . . ?
C18 C19 C20 C21 -2.1(5) . . . . ?
C18 C19 C20 C23 178.1(3) . . . . ?
C19 C20 C21 C22 1.9(5) . . . . ?
C23 C20 C21 C22 -178.3(3) . . . . ?
C20 C21 C22 C17 -0.7(5) . . . . ?
C18 C17 C22 C21 -0.5(5) . . . . ?
S1 C17 C22 C21 175.2(2) . . . . ?
O6 S2 C24 C25 13.4(3) . . . . ?
O5 S2 C24 C25 144.3(3) . . . . ?
N2 S2 C24 C25 -102.3(3) . . . . ?
O6 S2 C24 C29 -170.2(3) . . . . ?
O5 S2 C24 C29 -39.3(3) . . . . ?
N2 S2 C24 C29 74.2(3) . . . . ?
C29 C24 C25 C26 1.0(5) . . . . ?
S2 C24 C25 C26 177.4(3) . . . . ?
C24 C25 C26 C27 0.0(5) . . . . ?
C25 C26 C27 C28 -1.0(5) . . . . ?
C25 C26 C27 C30 179.5(3) . . . . ?
C26 C27 C28 C29 1.0(5) . . . . ?
C30 C27 C28 C29 -179.4(3) . . . . ?
C27 C28 C29 C24 -0.1(5) . . . . ?
C25 C24 C29 C28 -0.9(5) . . . . ?
S2 C24 C29 C28 -177.3(3) . . . . ?
C38 N3 C31 C32 57.0(4) . . . . ?
S3 N3 C31 C32 -89.1(3) . . . . ?
C38 N3 C31 C37 -122.4(3) . . . . ?
S3 N3 C31 C37 91.5(4) . . . . ?
C37 C31 C32 C32 -1.6(6) . . . 2_655 ?
N3 C31 C32 C32 179.1(4) . . . 2_655 ?
C33 C33 C34 C35 -0.7(7) 2_655 . . . ?
C33 C34 C35 C35 -1.9(6) . . . 2_655 ?
C33 C34 C35 C36 176.8(3) . . . . ?
C35 C35 C36 O7 176.6(4) 2_655 . . . ?
C34 C35 C36 O7 -2.0(5) . . . . ?
C35 C35 C36 C37 -4.2(6) 2_655 . . . ?
C34 C35 C36 C37 177.1(3) . . . . ?
C32 C31 C37 C37 -1.2(6) . . . 2_655 ?
N3 C31 C37 C37 178.2(4) . . . 2_655 ?
C32 C31 C37 C36 179.9(3) . . . . ?
N3 C31 C37 C36 -0.8(5) . . . . ?
O7 C36 C37 C31 -0.9(6) . . . . ?
C35 C36 C37 C31 180.0(3) . . . . ?
O7 C36 C37 C37 -179.8(4) . . . 2_655 ?
C35 C36 C37 C37 1.0(6) . . . 2_655 ?
O9 S3 C39 C40 -154.4(3) . . . . ?
O8 S3 C39 C40 -22.6(3) . . . . ?
N3 S3 C39 C40 91.0(3) . . . . ?
O9 S3 C39 C44 30.6(3) . . . . ?
O8 S3 C39 C44 162.5(3) . . . . ?
N3 S3 C39 C44 -83.9(3) . . . . ?
C44 C39 C40 C41 1.3(5) . . . . ?
S3 C39 C40 C41 -173.6(3) . . . . ?
C39 C40 C41 C42 0.0(5) . . . . ?
C40 C41 C42 C43 -1.0(5) . . . . ?
C40 C41 C42 C45 178.7(3) . . . . ?
C41 C42 C43 C44 0.8(5) . . . . ?
C45 C42 C43 C44 -178.9(3) . . . . ?
C42 C43 C44 C39 0.4(5) . . . . ?
C40 C39 C44 C43 -1.5(5) . . . . ?
S3 C39 C44 C43 173.4(3) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform/hexane'
