# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_31
_database_code_depnum_ccdc_archive 'CCDC 2091719'
loop_
_audit_author_name
_audit_author_address
'ALEXANDRA MARTHA ZOYA Slawin' 'University of St Andrews'
_audit_update_record             
;
2021-06-23 deposited with the CCDC.	2021-08-06 downloaded from the CCDC.
;
_audit_creation_date             2019-09-26
_audit_creation_method           'by CrystalStructure 4.3'


_chemical_formula_sum            'C35 H34 Cl2 N2 O3 S'
_chemical_formula_moiety         'C35 H34 Cl2 N2 O3 S'
_chemical_formula_weight         633.63
_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                   27.4341(8)
_cell_length_b                   14.0679(4)
_cell_length_c                   16.1319(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 96.078(3)
_cell_angle_gamma                90.0000
_cell_volume                     6191.0(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    20689
_cell_measurement_theta_min      2.00
_cell_measurement_theta_max      28.23
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2656.00
_exptl_absorpt_coefficient_mu    0.316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.8d (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_T_max  0.991

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

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            35889
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_theta_max         28.304
_diffrn_reflns_theta_min         2.016
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.872
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             6726
_reflns_number_gt                5755
_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          0.0436
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.1065
_refine_ls_wR_factor_gt          0.1037
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         6726
_refine_ls_number_parameters     393
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0623P)²+2.7228P] 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         0.37
_refine_diff_density_min         -0.39
_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 0.0033 0.0016
;
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 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
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 0.04604(2) 0.42289(4) 0.52796(3) 0.04317(13) Uani 1 1 d . . . . .
Cl2 Cl 0.10235(2) 0.33265(4) 0.40693(3) 0.04780(14) Uani 1 1 d . . . . .
S3 S 0.22096(2) 0.64843(2) 0.34583(2) 0.01530(10) Uani 1 1 d . . . . .
O3 O 0.23562(3) 0.71794(7) 0.41011(6) 0.0204(2) Uani 1 1 d . . . . .
O4 O 0.23465(4) 0.66825(7) 0.26358(6) 0.0201(2) Uani 1 1 d . . . . .
O21 O 0.18069(4) 0.47529(7) 0.60807(6) 0.0234(2) Uani 1 1 d . . . . .
N1 N 0.29083(4) 0.40514(8) 0.34530(7) 0.0160(2) Uani 1 1 d . . . . .
N22 N 0.21017(4) 0.62002(9) 0.65042(7) 0.0188(2) Uani 1 1 d D . . . .
C2 C 0.27396(4) 0.49471(9) 0.33052(8) 0.0147(3) Uani 1 1 d . . . . .
H2 H 0.284794 0.529273 0.285310 0.018 Uiso 1 1 calc R U . . .
C3 C 0.24234(5) 0.53652(9) 0.37769(8) 0.0148(3) Uani 1 1 d . . . . .
C4 C 0.22502(5) 0.49162(10) 0.45520(8) 0.0155(3) Uani 1 1 d . . . . .
H4 H 0.188443 0.496176 0.449936 0.019 Uiso 1 1 calc R U . . .
C5 C 0.23824(5) 0.38758(10) 0.45366(8) 0.0181(3) Uani 1 1 d . . . . .
H5 H 0.223377 0.345835 0.489851 0.022 Uiso 1 1 calc R U . . .
C6 C 0.26946(5) 0.35078(9) 0.40468(9) 0.0177(3) Uani 1 1 d . . . . .
H6 H 0.277560 0.285268 0.410129 0.021 Uiso 1 1 calc R U . . .
C7 C 0.32880(5) 0.36515(10) 0.29899(9) 0.0181(3) Uani 1 1 d . . . . .
H7A H 0.328633 0.399602 0.245448 0.022 Uiso 1 1 calc R U . . .
H7B H 0.320671 0.297859 0.285963 0.022 Uiso 1 1 calc R U . . .
C8 C 0.38007(5) 0.36985(9) 0.34472(8) 0.0163(3) Uani 1 1 d . . . . .
C9 C 0.39019(5) 0.41124(10) 0.42292(9) 0.0215(3) Uani 1 1 d . . . . .
H9 H 0.364350 0.438130 0.450027 0.026 Uiso 1 1 calc R U . . .
C10 C 0.43781(5) 0.41348(11) 0.46158(9) 0.0255(3) Uani 1 1 d . . . . .
H10 H 0.444410 0.442527 0.514744 0.031 Uiso 1 1 calc R U . . .
C11 C 0.47591(5) 0.37357(12) 0.42315(9) 0.0257(3) Uani 1 1 d . . . . .
H11 H 0.508472 0.375007 0.449871 0.031 Uiso 1 1 calc R U . . .
C12 C 0.46600(5) 0.33166(11) 0.34551(9) 0.0258(3) Uani 1 1 d . . . . .
H12 H 0.491837 0.303867 0.318998 0.031 Uiso 1 1 calc R U . . .
C13 C 0.41859(5) 0.33008(10) 0.30636(9) 0.0209(3) Uani 1 1 d . . . . .
H13 H 0.412196 0.301676 0.252889 0.025 Uiso 1 1 calc R U . . .
C14 C 0.15657(5) 0.63937(9) 0.34224(9) 0.0170(3) Uani 1 1 d . . . . .
C15 C 0.12979(5) 0.60769(10) 0.26973(9) 0.0203(3) Uani 1 1 d . . . . .
H15 H 0.145570 0.592847 0.221699 0.024 Uiso 1 1 calc R U . . .
C16 C 0.07930(5) 0.59817(11) 0.26902(10) 0.0258(3) Uani 1 1 d . . . . .
H16 H 0.060249 0.577465 0.219713 0.031 Uiso 1 1 calc R U . . .
C17 C 0.05658(5) 0.61859(11) 0.33942(11) 0.0284(3) Uani 1 1 d . . . . .
H17 H 0.022089 0.611136 0.338166 0.034 Uiso 1 1 calc R U . . .
C18 C 0.08352(6) 0.64977(11) 0.41178(10) 0.0273(3) Uani 1 1 d . . . . .
H18 H 0.067586 0.663476 0.459891 0.033 Uiso 1 1 calc R U . . .
C19 C 0.13408(5) 0.66096(10) 0.41369(9) 0.0217(3) Uani 1 1 d . . . . .
H19 H 0.152950 0.682902 0.462743 0.026 Uiso 1 1 calc R U . . .
C20 C 0.24525(5) 0.54643(9) 0.53665(8) 0.0151(3) Uani 1 1 d . . . . .
H20 H 0.248132 0.614725 0.520666 0.018 Uiso 1 1 calc R U . . .
C21 C 0.20834(5) 0.54258(10) 0.60131(8) 0.0161(3) Uani 1 1 d . . . . .
C23 C 0.17643(5) 0.63713(10) 0.71294(9) 0.0208(3) Uani 1 1 d . . . . .
H23A H 0.192995 0.676968 0.758049 0.025 Uiso 1 1 calc R U . . .
H23B H 0.168080 0.575636 0.737735 0.025 Uiso 1 1 calc R U . . .
C24 C 0.12946(5) 0.68612(10) 0.67736(8) 0.0194(3) Uani 1 1 d . . . . .
C25 C 0.13093(5) 0.77027(11) 0.63273(9) 0.0248(3) Uani 1 1 d . . . . .
H25 H 0.161647 0.797087 0.623336 0.030 Uiso 1 1 calc R U . . .
C26 C 0.08774(6) 0.81562(12) 0.60167(10) 0.0319(4) Uani 1 1 d . . . . .
H26 H 0.089089 0.873353 0.571442 0.038 Uiso 1 1 calc R U . . .
C27 C 0.04274(6) 0.77674(13) 0.61473(10) 0.0339(4) Uani 1 1 d . . . . .
H27 H 0.013233 0.807639 0.593533 0.041 Uiso 1 1 calc R U . . .
C28 C 0.04108(6) 0.69295(14) 0.65868(11) 0.0371(4) Uani 1 1 d . . . . .
H28 H 0.010373 0.665848 0.667727 0.045 Uiso 1 1 calc R U . . .
C29 C 0.08422(6) 0.64827(12) 0.68964(10) 0.0295(3) Uani 1 1 d . . . . .
H29 H 0.082709 0.590580 0.719875 0.035 Uiso 1 1 calc R U . . .
C30 C 0.29552(5) 0.51592(10) 0.57583(8) 0.0160(3) Uani 1 1 d . . . . .
C31 C 0.30279(5) 0.43171(10) 0.62126(8) 0.0188(3) Uani 1 1 d . . . . .
H31 H 0.275891 0.390221 0.625894 0.023 Uiso 1 1 calc R U . . .
C32 C 0.34896(5) 0.40775(10) 0.65986(8) 0.0206(3) Uani 1 1 d . . . . .
H32 H 0.353227 0.349761 0.689927 0.025 Uiso 1 1 calc R U . . .
C33 C 0.38910(5) 0.46788(11) 0.65497(8) 0.0203(3) Uani 1 1 d . . . . .
C34 C 0.38178(5) 0.55137(10) 0.60945(8) 0.0198(3) Uani 1 1 d . . . . .
H34 H 0.408656 0.592965 0.605035 0.024 Uiso 1 1 calc R U . . .
C35 C 0.33568(5) 0.57528(10) 0.57010(8) 0.0179(3) Uani 1 1 d . . . . .
H35 H 0.331623 0.632649 0.539071 0.021 Uiso 1 1 calc R U . . .
C36 C 0.43860(5) 0.44288(12) 0.69966(10) 0.0288(3) Uani 1 1 d . . . . .
H36A H 0.464113 0.479438 0.675740 0.035 Uiso 1 1 calc R U . . .
H36B H 0.444753 0.374787 0.693246 0.035 Uiso 1 1 calc R U . . .
H36C H 0.439072 0.458182 0.759007 0.035 Uiso 1 1 calc R U . . .
C41 C 0.09597(6) 0.34797(11) 0.51402(10) 0.0289(3) Uani 1 1 d . . . . .
H41A H 0.090872 0.285315 0.539689 0.035 Uiso 1 1 calc R U . . .
H41B H 0.126417 0.375892 0.542341 0.035 Uiso 1 1 calc R U . . .
H22 H 0.2305(6) 0.6728(10) 0.6361(12) 0.048(6) Uiso 1 1 d D . . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.39.8d (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.8d (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.8d (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_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 C41 1.7615(16) . ?
Cl2 C41 1.7680(17) . ?
S3 O4 1.4439(10) . ?
S3 O3 1.4508(10) . ?
S3 C3 1.7387(13) . ?
S3 C14 1.7657(13) . ?
O21 C21 1.2250(17) . ?
N1 C2 1.3549(17) . ?
N1 C6 1.4018(17) . ?
N1 C7 1.4574(17) . ?
N22 C21 1.3449(18) . ?
N22 C23 1.4594(17) . ?
N22 H22 0.971(5) . ?
C2 C3 1.3482(18) . ?
C2 H2 0.9500 . ?
C3 C4 1.5212(18) . ?
C4 C5 1.5089(19) . ?
C4 C20 1.5732(17) . ?
C4 H4 1.0000 . ?
C5 C6 1.330(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.5189(18) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.3906(19) . ?
C8 C13 1.3968(19) . ?
C9 C10 1.387(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.387(2) . ?
C14 C19 1.3972(19) . ?
C15 C16 1.390(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.393(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C30 1.5169(17) . ?
C20 C21 1.5297(17) . ?
C20 H20 1.0000 . ?
C23 C24 1.5193(19) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C29 1.384(2) . ?
C24 C25 1.388(2) . ?
C25 C26 1.392(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.379(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.386(2) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C35 1.3933(19) . ?
C30 C31 1.3963(19) . ?
C31 C32 1.3923(19) . ?
C31 H31 0.9500 . ?
C32 C33 1.397(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.388(2) . ?
C33 C36 1.5103(19) . ?
C34 C35 1.3948(19) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?

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 S3 O3 116.57(6) . . ?
O4 S3 C3 109.51(6) . . ?
O3 S3 C3 109.85(6) . . ?
O4 S3 C14 109.90(6) . . ?
O3 S3 C14 105.84(6) . . ?
C3 S3 C14 104.44(6) . . ?
C2 N1 C6 117.89(11) . . ?
C2 N1 C7 121.21(11) . . ?
C6 N1 C7 120.87(11) . . ?
C21 N22 C23 123.63(12) . . ?
C21 N22 H22 117.8(12) . . ?
C23 N22 H22 117.4(13) . . ?
C3 C2 N1 122.33(12) . . ?
C3 C2 H2 118.8 . . ?
N1 C2 H2 118.8 . . ?
C2 C3 C4 123.95(12) . . ?
C2 C3 S3 116.45(10) . . ?
C4 C3 S3 119.60(10) . . ?
C5 C4 C3 107.02(11) . . ?
C5 C4 C20 115.15(11) . . ?
C3 C4 C20 111.70(11) . . ?
C5 C4 H4 107.6 . . ?
C3 C4 H4 107.6 . . ?
C20 C4 H4 107.6 . . ?
C6 C5 C4 123.95(12) . . ?
C6 C5 H5 118.0 . . ?
C4 C5 H5 118.0 . . ?
C5 C6 N1 122.41(12) . . ?
C5 C6 H6 118.8 . . ?
N1 C6 H6 118.8 . . ?
N1 C7 C8 114.18(11) . . ?
N1 C7 H7A 108.7 . . ?
C8 C7 H7A 108.7 . . ?
N1 C7 H7B 108.7 . . ?
C8 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C9 C8 C13 118.80(12) . . ?
C9 C8 C7 122.99(12) . . ?
C13 C8 C7 118.20(12) . . ?
C10 C9 C8 120.37(13) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.51(14) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 119.38(14) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C13 C12 C11 120.29(13) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C8 120.65(13) . . ?
C12 C13 H13 119.7 . . ?
C8 C13 H13 119.7 . . ?
C15 C14 C19 121.64(13) . . ?
C15 C14 S3 119.31(10) . . ?
C19 C14 S3 119.00(11) . . ?
C14 C15 C16 118.44(13) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 H15 120.8 . . ?
C17 C16 C15 120.58(14) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 120.76(14) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C19 119.72(14) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C14 118.86(14) . . ?
C18 C19 H19 120.6 . . ?
C14 C19 H19 120.6 . . ?
C30 C20 C21 110.13(10) . . ?
C30 C20 C4 115.73(11) . . ?
C21 C20 C4 110.59(10) . . ?
C30 C20 H20 106.6 . . ?
C21 C20 H20 106.6 . . ?
C4 C20 H20 106.6 . . ?
O21 C21 N22 123.94(12) . . ?
O21 C21 C20 123.29(12) . . ?
N22 C21 C20 112.76(11) . . ?
N22 C23 C24 112.85(11) . . ?
N22 C23 H23A 109.0 . . ?
C24 C23 H23A 109.0 . . ?
N22 C23 H23B 109.0 . . ?
C24 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C29 C24 C25 118.56(13) . . ?
C29 C24 C23 120.59(13) . . ?
C25 C24 C23 120.85(13) . . ?
C24 C25 C26 120.49(14) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C27 C26 C25 120.15(15) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C26 119.58(15) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C29 119.99(16) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C24 C29 C28 121.23(15) . . ?
C24 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C35 C30 C31 118.25(12) . . ?
C35 C30 C20 119.55(12) . . ?
C31 C30 C20 122.13(12) . . ?
C32 C31 C30 120.85(13) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C31 C32 C33 120.88(13) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C32 118.11(12) . . ?
C34 C33 C36 121.46(13) . . ?
C32 C33 C36 120.42(13) . . ?
C33 C34 C35 121.21(13) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C30 C35 C34 120.70(13) . . ?
C30 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Cl1 C41 Cl2 110.89(9) . . ?
Cl1 C41 H41A 109.5 . . ?
Cl2 C41 H41A 109.5 . . ?
Cl1 C41 H41B 109.5 . . ?
Cl2 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?

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 N1 C2 C3 8.55(18) . . . . ?
C7 N1 C2 C3 -173.56(12) . . . . ?
N1 C2 C3 C4 4.4(2) . . . . ?
N1 C2 C3 S3 -175.58(10) . . . . ?
O4 S3 C3 C2 10.88(12) . . . . ?
O3 S3 C3 C2 -118.35(10) . . . . ?
C14 S3 C3 C2 128.54(10) . . . . ?
O4 S3 C3 C4 -169.12(10) . . . . ?
O3 S3 C3 C4 61.65(11) . . . . ?
C14 S3 C3 C4 -51.46(11) . . . . ?
C2 C3 C4 C5 -14.97(17) . . . . ?
S3 C3 C4 C5 165.02(9) . . . . ?
C2 C3 C4 C20 111.91(14) . . . . ?
S3 C3 C4 C20 -68.09(13) . . . . ?
C3 C4 C5 C6 14.78(17) . . . . ?
C20 C4 C5 C6 -110.03(14) . . . . ?
C4 C5 C6 N1 -4.3(2) . . . . ?
C2 N1 C6 C5 -8.74(19) . . . . ?
C7 N1 C6 C5 173.36(12) . . . . ?
C2 N1 C7 C8 98.43(14) . . . . ?
C6 N1 C7 C8 -83.74(15) . . . . ?
N1 C7 C8 C9 -1.83(19) . . . . ?
N1 C7 C8 C13 177.73(12) . . . . ?
C13 C8 C9 C10 0.5(2) . . . . ?
C7 C8 C9 C10 -179.94(13) . . . . ?
C8 C9 C10 C11 -0.7(2) . . . . ?
C9 C10 C11 C12 0.2(2) . . . . ?
C10 C11 C12 C13 0.4(2) . . . . ?
C11 C12 C13 C8 -0.6(2) . . . . ?
C9 C8 C13 C12 0.1(2) . . . . ?
C7 C8 C13 C12 -179.46(13) . . . . ?
O4 S3 C14 C15 29.54(13) . . . . ?
O3 S3 C14 C15 156.20(11) . . . . ?
C3 S3 C14 C15 -87.85(12) . . . . ?
O4 S3 C14 C19 -152.83(11) . . . . ?
O3 S3 C14 C19 -26.17(13) . . . . ?
C3 S3 C14 C19 89.78(12) . . . . ?
C19 C14 C15 C16 0.4(2) . . . . ?
S3 C14 C15 C16 177.99(11) . . . . ?
C14 C15 C16 C17 -0.9(2) . . . . ?
C15 C16 C17 C18 0.6(2) . . . . ?
C16 C17 C18 C19 0.2(2) . . . . ?
C17 C18 C19 C14 -0.6(2) . . . . ?
C15 C14 C19 C18 0.3(2) . . . . ?
S3 C14 C19 C18 -177.24(11) . . . . ?
C5 C4 C20 C30 35.75(15) . . . . ?
C3 C4 C20 C30 -86.58(14) . . . . ?
C5 C4 C20 C21 -90.34(13) . . . . ?
C3 C4 C20 C21 147.33(11) . . . . ?
C23 N22 C21 O21 -5.6(2) . . . . ?
C23 N22 C21 C20 175.36(11) . . . . ?
C30 C20 C21 O21 -97.29(15) . . . . ?
C4 C20 C21 O21 31.87(17) . . . . ?
C30 C20 C21 N22 81.71(14) . . . . ?
C4 C20 C21 N22 -149.13(11) . . . . ?
C21 N22 C23 C24 -86.46(16) . . . . ?
N22 C23 C24 C29 127.42(15) . . . . ?
N22 C23 C24 C25 -53.35(18) . . . . ?
C29 C24 C25 C26 0.4(2) . . . . ?
C23 C24 C25 C26 -178.80(13) . . . . ?
C24 C25 C26 C27 -0.3(2) . . . . ?
C25 C26 C27 C28 0.0(3) . . . . ?
C26 C27 C28 C29 0.2(3) . . . . ?
C25 C24 C29 C28 -0.3(2) . . . . ?
C23 C24 C29 C28 178.98(15) . . . . ?
C27 C28 C29 C24 0.0(3) . . . . ?
C21 C20 C30 C35 -126.16(13) . . . . ?
C4 C20 C30 C35 107.52(14) . . . . ?
C21 C20 C30 C31 50.76(16) . . . . ?
C4 C20 C30 C31 -75.57(16) . . . . ?
C35 C30 C31 C32 0.0(2) . . . . ?
C20 C30 C31 C32 -176.91(12) . . . . ?
C30 C31 C32 C33 0.8(2) . . . . ?
C31 C32 C33 C34 -1.0(2) . . . . ?
C31 C32 C33 C36 177.79(13) . . . . ?
C32 C33 C34 C35 0.5(2) . . . . ?
C36 C33 C34 C35 -178.31(13) . . . . ?
C31 C30 C35 C34 -0.58(19) . . . . ?
C20 C30 C35 C34 176.46(12) . . . . ?
C33 C34 C35 C30 0.3(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N22 H22 O3 . . 7_566 2.9443(16) 0.971(16) 1.982(17) 170.6(16) no

#==============================================================================
# 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
#==============================================================================
