# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_KA849_0m
_database_code_depnum_ccdc_archive 'CCDC 1989601'
loop_
_audit_author_name
_audit_author_address
'Sridhar Balasubramanian'
;CSIR Indian Institute of Chemical Technology
India
;
_audit_update_record             
;
2020-03-11 deposited with the CCDC.	2020-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H31 Br N2 O3 S, C H Cl3'
_chemical_formula_sum            'C35 H32 Br Cl3 N2 O3 S'
_chemical_formula_weight         746.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   9.5464(3)
_cell_length_b                   11.3522(3)
_cell_length_c                   16.3209(5)
_cell_angle_alpha                79.8713(9)
_cell_angle_beta                 82.8439(10)
_cell_angle_gamma                76.7777(10)
_cell_volume                     1688.44(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    9446
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      28.83

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_F_000             764
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.555
_shelx_estimated_absorpt_T_min   0.726
_shelx_estimated_absorpt_T_max   0.835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5175
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS, Bruker, 2016'

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ'
_diffrn_reflns_number            29864
_diffrn_reflns_av_unetI/netI     0.0716
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.200
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5950
_reflns_number_gt                4063
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL2014 (Sheldrick, 2015b)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0747P)²+10.8493P] 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         5950
_refine_ls_number_parameters     408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1317
_refine_ls_R_factor_gt           0.0939
_refine_ls_wR_factor_ref         0.2488
_refine_ls_wR_factor_gt          0.2284
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_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 0.0969(13) 0.2880(11) 0.2771(8) 0.096(4) Uani 1 1 d . . . . .
H1A H 0.020457 0.344752 0.249081 0.143 Uiso 1 1 calc R U . . .
H1B H 0.058703 0.252600 0.330678 0.143 Uiso 1 1 calc R U . . .
H1C H 0.138585 0.224339 0.244157 0.143 Uiso 1 1 calc R U . . .
C2 C 0.2100(9) 0.3535(7) 0.2888(6) 0.052(2) Uani 1 1 d . . . . .
C3 C 0.2389(9) 0.3651(7) 0.3675(6) 0.052(2) Uani 1 1 d . . . . .
H3 H 0.187100 0.330141 0.413850 0.062 Uiso 1 1 calc R U . . .
C4 C 0.3415(8) 0.4262(7) 0.3800(5) 0.0431(18) Uani 1 1 d . . . . .
H4 H 0.357854 0.432888 0.433857 0.052 Uiso 1 1 calc R U . . .
C5 C 0.4208(8) 0.4782(6) 0.3110(4) 0.0362(16) Uani 1 1 d . . . . .
C6 C 0.3954(9) 0.4667(7) 0.2316(5) 0.048(2) Uani 1 1 d . . . . .
H6 H 0.449393 0.499339 0.185273 0.058 Uiso 1 1 calc R U . . .
C7 C 0.2898(11) 0.4067(8) 0.2210(6) 0.060(2) Uani 1 1 d . . . . .
H7 H 0.271687 0.401680 0.167133 0.073 Uiso 1 1 calc R U . . .
C8 C 0.4830(7) 0.7873(6) 0.2613(4) 0.0336(16) Uani 1 1 d . . . . .
C9 C 0.3658(8) 0.8308(6) 0.2166(4) 0.0335(16) Uani 1 1 d . . . . .
C10 C 0.3668(10) 0.9264(7) 0.1478(5) 0.051(2) Uani 1 1 d . . . . .
H10 H 0.286590 0.958796 0.117712 0.061 Uiso 1 1 calc R U . . .
C11 C 0.4951(11) 0.9696(8) 0.1277(6) 0.069(3) Uani 1 1 d . . . . .
H11 H 0.501724 1.029955 0.081612 0.083 Uiso 1 1 calc R U . . .
C12 C 0.6125(11) 0.9242(9) 0.1750(7) 0.073(3) Uani 1 1 d . . . . .
H12 H 0.696215 0.954742 0.161117 0.088 Uiso 1 1 calc R U . . .
C13 C 0.6045(9) 0.8355(8) 0.2413(6) 0.057(2) Uani 1 1 d . . . . .
H13 H 0.682204 0.806720 0.273829 0.068 Uiso 1 1 calc R U . . .
C14 C 0.1777(8) 0.7541(8) 0.1630(4) 0.0439(19) Uani 1 1 d . . . . .
H14 H 0.209698 0.774641 0.107238 0.053 Uiso 1 1 calc R U . . .
C15 C 0.0720(9) 0.6971(8) 0.1883(5) 0.050(2) Uani 1 1 d . . . . .
C16 C -0.0137(11) 0.6516(11) 0.1390(6) 0.074(3) Uani 1 1 d . . . . .
H16A H -0.112138 0.695827 0.144307 0.111 Uiso 1 1 calc R U . . .
H16B H -0.009610 0.566089 0.158410 0.111 Uiso 1 1 calc R U . . .
H16C H 0.023616 0.662632 0.081373 0.111 Uiso 1 1 calc R U . . .
C17 C 0.0579(7) 0.6860(7) 0.2806(5) 0.0383(17) Uani 1 1 d . . . . .
C18 C -0.0402(8) 0.6328(7) 0.3353(6) 0.049(2) Uani 1 1 d . . . . .
H18 H -0.107819 0.598036 0.317164 0.059 Uiso 1 1 calc R U . . .
C19 C -0.0310(9) 0.6345(8) 0.4192(5) 0.051(2) Uani 1 1 d . . . . .
H19 H -0.093554 0.598439 0.458852 0.061 Uiso 1 1 calc R U . . .
C20 C 0.0677(9) 0.6879(7) 0.4458(4) 0.0418(18) Uani 1 1 d . . . . .
H20 H 0.069214 0.686864 0.502746 0.050 Uiso 1 1 calc R U . . .
C21 C 0.1672(8) 0.7445(6) 0.3893(4) 0.0387(17) Uani 1 1 d . . . . .
C22 C 0.1610(8) 0.7386(6) 0.3044(4) 0.0365(16) Uani 1 1 d . . . . .
C23 C 0.4270(8) 0.7315(6) 0.4155(4) 0.0354(16) Uani 1 1 d . . . . .
H23A H 0.492971 0.777797 0.428507 0.042 Uiso 1 1 calc R U . . .
H23B H 0.432636 0.658614 0.457189 0.042 Uiso 1 1 calc R U . . .
C24 C 0.2726(8) 0.8093(6) 0.4230(4) 0.0339(16) Uani 1 1 d . . . . .
C25 C 0.2335(8) 0.8156(6) 0.5162(4) 0.0359(16) Uani 1 1 d . . . . .
H25A H 0.130530 0.848330 0.525000 0.043 Uiso 1 1 calc R U . . .
H25B H 0.253099 0.732972 0.546727 0.043 Uiso 1 1 calc R U . . .
C26 C 0.3137(8) 0.8931(6) 0.5527(4) 0.0374(17) Uani 1 1 d . . . . .
H26 H 0.417150 0.855769 0.549246 0.045 Uiso 1 1 calc R U . . .
C27 C 0.3395(10) 1.0150(7) 0.4221(5) 0.053(2) Uani 1 1 d . . . . .
H27A H 0.441629 0.977790 0.415959 0.064 Uiso 1 1 calc R U . . .
H27B H 0.326256 1.098702 0.393538 0.064 Uiso 1 1 calc R U . . .
C28 C 0.2555(9) 0.9451(6) 0.3824(5) 0.0423(18) Uani 1 1 d . . . . .
H28A H 0.288071 0.948810 0.323444 0.051 Uiso 1 1 calc R U . . .
H28B H 0.153961 0.984568 0.386891 0.051 Uiso 1 1 calc R U . . .
C29 C 0.2587(8) 0.8964(6) 0.6434(4) 0.0379(17) Uani 1 1 d . . . . .
C30 C 0.3139(12) 0.8009(8) 0.7030(5) 0.072(3) Uani 1 1 d . . . . .
H30 H 0.390309 0.739577 0.687315 0.086 Uiso 1 1 calc R U . . .
C31 C 0.2588(12) 0.7942(8) 0.7848(6) 0.069(3) Uani 1 1 d . . . . .
H31 H 0.295153 0.727936 0.824097 0.083 Uiso 1 1 calc R U . . .
C32 C 0.1479(9) 0.8877(7) 0.8081(5) 0.0451(19) Uani 1 1 d . . . . .
C33 C 0.0933(9) 0.9851(7) 0.7510(5) 0.048(2) Uani 1 1 d . . . . .
H33 H 0.019152 1.047732 0.767060 0.058 Uiso 1 1 calc R U . . .
C34 C 0.1505(8) 0.9888(7) 0.6684(5) 0.0451(19) Uani 1 1 d . . . . .
H34 H 0.114683 1.055360 0.629107 0.054 Uiso 1 1 calc R U . . .
N1 N 0.4765(7) 0.6936(5) 0.3328(3) 0.0365(14) Uani 1 1 d . . . . .
N2 N 0.2384(6) 0.7811(5) 0.2320(4) 0.0397(14) Uani 1 1 d . . . . .
O1 O 0.6129(6) 0.4975(5) 0.4027(3) 0.0507(14) Uani 1 1 d . . . . .
O2 O 0.6513(6) 0.5541(5) 0.2496(3) 0.0521(14) Uani 1 1 d . . . . .
O3 O 0.2930(6) 1.0151(4) 0.5090(3) 0.0466(13) Uani 1 1 d . . . . .
Br1 Br 0.07578(13) 0.88310(11) 0.92217(6) 0.0788(4) Uani 1 1 d . . . . .
S1 S 0.5556(2) 0.55228(16) 0.32459(11) 0.0369(4) Uani 1 1 d . . . . .
C35 C 0.6641(11) 0.6533(10) 0.0373(6) 0.073(3) Uani 1 1 d . . . . .
H35 H 0.653157 0.672133 0.094400 0.087 Uiso 1 1 calc R U . . .
Cl1 Cl 0.7587(4) 0.7537(3) -0.0269(2) 0.1021(11) Uani 1 1 d . . . . .
Cl2 Cl 0.7595(4) 0.5037(3) 0.0375(2) 0.1020(10) Uani 1 1 d . . . . .
Cl3 Cl 0.4927(3) 0.6745(4) 0.0032(3) 0.1149(13) 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 1.492(13) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.382(12) . ?
C2 C7 1.391(13) . ?
C3 C4 1.376(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.396(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(10) . ?
C5 S1 1.744(8) . ?
C6 C7 1.382(12) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.361(10) . ?
C8 C13 1.373(11) . ?
C8 N1 1.440(9) . ?
C9 C10 1.418(10) . ?
C9 N2 1.432(9) . ?
C10 C11 1.402(12) . ?
C10 H10 0.9300 . ?
C11 C12 1.390(14) . ?
C11 H11 0.9300 . ?
C12 C13 1.349(12) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.307(11) . ?
C14 N2 1.436(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.445(12) . ?
C15 C17 1.481(11) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.378(11) . ?
C17 C22 1.387(10) . ?
C18 C19 1.387(11) . ?
C18 H18 0.9300 . ?
C19 C20 1.378(11) . ?
C19 H19 0.9300 . ?
C20 C21 1.420(11) . ?
C20 H20 0.9300 . ?
C21 C22 1.408(10) . ?
C21 C24 1.573(10) . ?
C22 N2 1.386(9) . ?
C23 N1 1.478(8) . ?
C23 C24 1.538(9) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.531(10) . ?
C24 C28 1.547(9) . ?
C25 C26 1.525(9) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 O3 1.424(8) . ?
C26 C29 1.512(10) . ?
C26 H26 0.9800 . ?
C27 O3 1.432(9) . ?
C27 C28 1.515(11) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C34 1.373(10) . ?
C29 C30 1.376(11) . ?
C30 C31 1.368(13) . ?
C30 H30 0.9300 . ?
C31 C32 1.386(12) . ?
C31 H31 0.9300 . ?
C32 C33 1.363(11) . ?
C32 Br1 1.899(7) . ?
C33 C34 1.387(11) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
N1 S1 1.630(6) . ?
O1 S1 1.432(5) . ?
O2 S1 1.434(5) . ?
C35 Cl2 1.734(12) . ?
C35 Cl1 1.740(10) . ?
C35 Cl3 1.745(11) . ?
C35 H35 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
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 117.1(8) . . ?
C3 C2 C1 121.3(9) . . ?
C7 C2 C1 121.5(9) . . ?
C4 C3 C2 122.5(8) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C3 C4 C5 119.3(7) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 119.5(7) . . ?
C6 C5 S1 120.0(6) . . ?
C4 C5 S1 120.5(6) . . ?
C5 C6 C7 119.9(8) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C2 121.7(8) . . ?
C6 C7 H7 119.2 . . ?
C2 C7 H7 119.2 . . ?
C9 C8 C13 120.8(7) . . ?
C9 C8 N1 119.4(6) . . ?
C13 C8 N1 119.8(6) . . ?
C8 C9 C10 120.8(7) . . ?
C8 C9 N2 123.5(6) . . ?
C10 C9 N2 115.7(6) . . ?
C11 C10 C9 116.5(8) . . ?
C11 C10 H10 121.7 . . ?
C9 C10 H10 121.7 . . ?
C12 C11 C10 121.4(8) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C13 C12 C11 119.7(8) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C8 120.8(8) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
C15 C14 N2 111.6(7) . . ?
C15 C14 H14 124.2 . . ?
N2 C14 H14 124.2 . . ?
C14 C15 C16 128.7(8) . . ?
C14 C15 C17 105.3(7) . . ?
C16 C15 C17 126.0(8) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 124.5(7) . . ?
C18 C17 C15 126.8(7) . . ?
C22 C17 C15 108.7(6) . . ?
C17 C18 C19 115.4(7) . . ?
C17 C18 H18 122.3 . . ?
C19 C18 H18 122.3 . . ?
C20 C19 C18 122.1(7) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C19 C20 C21 122.4(7) . . ?
C19 C20 H20 118.8 . . ?
C21 C20 H20 118.8 . . ?
C22 C21 C20 115.2(7) . . ?
C22 C21 C24 124.6(7) . . ?
C20 C21 C24 120.1(6) . . ?
N2 C22 C17 107.2(6) . . ?
N2 C22 C21 132.6(7) . . ?
C17 C22 C21 120.2(7) . . ?
N1 C23 C24 115.1(5) . . ?
N1 C23 H23A 108.5 . . ?
C24 C23 H23A 108.5 . . ?
N1 C23 H23B 108.5 . . ?
C24 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
C25 C24 C23 106.1(5) . . ?
C25 C24 C28 103.9(5) . . ?
C23 C24 C28 115.3(6) . . ?
C25 C24 C21 110.3(6) . . ?
C23 C24 C21 109.2(5) . . ?
C28 C24 C21 111.8(5) . . ?
C26 C25 C24 114.9(6) . . ?
C26 C25 H25A 108.6 . . ?
C24 C25 H25A 108.6 . . ?
C26 C25 H25B 108.6 . . ?
C24 C25 H25B 108.6 . . ?
H25A C25 H25B 107.5 . . ?
O3 C26 C29 109.1(5) . . ?
O3 C26 C25 111.5(5) . . ?
C29 C26 C25 109.0(6) . . ?
O3 C26 H26 109.1 . . ?
C29 C26 H26 109.1 . . ?
C25 C26 H26 109.1 . . ?
O3 C27 C28 111.3(7) . . ?
O3 C27 H27A 109.4 . . ?
C28 C27 H27A 109.4 . . ?
O3 C27 H27B 109.4 . . ?
C28 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C27 C28 C24 113.1(6) . . ?
C27 C28 H28A 109.0 . . ?
C24 C28 H28A 109.0 . . ?
C27 C28 H28B 109.0 . . ?
C24 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C34 C29 C30 118.5(7) . . ?
C34 C29 C26 122.3(6) . . ?
C30 C29 C26 119.1(6) . . ?
C31 C30 C29 121.3(8) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C30 C31 C32 119.0(8) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
C33 C32 C31 121.0(7) . . ?
C33 C32 Br1 119.5(6) . . ?
C31 C32 Br1 119.5(6) . . ?
C32 C33 C34 118.7(7) . . ?
C32 C33 H33 120.7 . . ?
C34 C33 H33 120.7 . . ?
C29 C34 C33 121.4(7) . . ?
C29 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C8 N1 C23 118.4(5) . . ?
C8 N1 S1 119.3(5) . . ?
C23 N1 S1 120.9(4) . . ?
C22 N2 C9 133.2(6) . . ?
C22 N2 C14 107.2(6) . . ?
C9 N2 C14 119.3(6) . . ?
C26 O3 C27 110.5(5) . . ?
O1 S1 O2 119.2(4) . . ?
O1 S1 N1 107.4(3) . . ?
O2 S1 N1 107.5(3) . . ?
O1 S1 C5 108.0(3) . . ?
O2 S1 C5 107.5(3) . . ?
N1 S1 C5 106.7(3) . . ?
Cl2 C35 Cl1 110.1(6) . . ?
Cl2 C35 Cl3 111.6(6) . . ?
Cl1 C35 Cl3 109.3(6) . . ?
Cl2 C35 H35 108.6 . . ?
Cl1 C35 H35 108.6 . . ?
Cl3 C35 H35 108.6 . . ?

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 0.1(12) . . . . ?
C1 C2 C3 C4 -179.2(9) . . . . ?
C2 C3 C4 C5 -0.5(12) . . . . ?
C3 C4 C5 C6 -0.4(11) . . . . ?
C3 C4 C5 S1 -178.0(6) . . . . ?
C4 C5 C6 C7 1.6(11) . . . . ?
S1 C5 C6 C7 179.2(6) . . . . ?
C5 C6 C7 C2 -2.0(13) . . . . ?
C3 C2 C7 C6 1.1(13) . . . . ?
C1 C2 C7 C6 -179.6(9) . . . . ?
C13 C8 C9 C10 0.4(12) . . . . ?
N1 C8 C9 C10 177.5(7) . . . . ?
C13 C8 C9 N2 177.3(7) . . . . ?
N1 C8 C9 N2 -5.6(10) . . . . ?
C8 C9 C10 C11 2.0(12) . . . . ?
N2 C9 C10 C11 -175.1(7) . . . . ?
C9 C10 C11 C12 -2.6(14) . . . . ?
C10 C11 C12 C13 0.9(17) . . . . ?
C11 C12 C13 C8 1.7(16) . . . . ?
C9 C8 C13 C12 -2.3(13) . . . . ?
N1 C8 C13 C12 -179.4(9) . . . . ?
N2 C14 C15 C16 -178.3(9) . . . . ?
N2 C14 C15 C17 0.9(9) . . . . ?
C14 C15 C17 C18 179.6(7) . . . . ?
C16 C15 C17 C18 -1.2(14) . . . . ?
C14 C15 C17 C22 -0.4(9) . . . . ?
C16 C15 C17 C22 178.8(8) . . . . ?
C22 C17 C18 C19 0.2(11) . . . . ?
C15 C17 C18 C19 -179.9(7) . . . . ?
C17 C18 C19 C20 1.2(12) . . . . ?
C18 C19 C20 C21 -0.2(13) . . . . ?
C19 C20 C21 C22 -2.0(11) . . . . ?
C19 C20 C21 C24 177.2(7) . . . . ?
C18 C17 C22 N2 179.7(7) . . . . ?
C15 C17 C22 N2 -0.2(8) . . . . ?
C18 C17 C22 C21 -2.5(11) . . . . ?
C15 C17 C22 C21 177.5(6) . . . . ?
C20 C21 C22 N2 -179.7(7) . . . . ?
C24 C21 C22 N2 1.2(12) . . . . ?
C20 C21 C22 C17 3.3(10) . . . . ?
C24 C21 C22 C17 -175.9(6) . . . . ?
N1 C23 C24 C25 168.7(6) . . . . ?
N1 C23 C24 C28 -76.9(8) . . . . ?
N1 C23 C24 C21 49.9(8) . . . . ?
C22 C21 C24 C25 171.1(6) . . . . ?
C20 C21 C24 C25 -8.1(8) . . . . ?
C22 C21 C24 C23 -72.8(8) . . . . ?
C20 C21 C24 C23 108.1(7) . . . . ?
C22 C21 C24 C28 56.0(9) . . . . ?
C20 C21 C24 C28 -123.1(7) . . . . ?
C23 C24 C25 C26 70.5(7) . . . . ?
C28 C24 C25 C26 -51.4(7) . . . . ?
C21 C24 C25 C26 -171.3(5) . . . . ?
C24 C25 C26 O3 56.6(8) . . . . ?
C24 C25 C26 C29 177.0(5) . . . . ?
O3 C27 C28 C24 -60.1(9) . . . . ?
C25 C24 C28 C27 52.9(8) . . . . ?
C23 C24 C28 C27 -62.7(8) . . . . ?
C21 C24 C28 C27 171.8(6) . . . . ?
O3 C26 C29 C34 27.7(10) . . . . ?
C25 C26 C29 C34 -94.2(8) . . . . ?
O3 C26 C29 C30 -155.3(8) . . . . ?
C25 C26 C29 C30 82.8(9) . . . . ?
C34 C29 C30 C31 2.9(15) . . . . ?
C26 C29 C30 C31 -174.1(9) . . . . ?
C29 C30 C31 C32 -1.9(17) . . . . ?
C30 C31 C32 C33 0.3(15) . . . . ?
C30 C31 C32 Br1 -177.4(8) . . . . ?
C31 C32 C33 C34 0.3(13) . . . . ?
Br1 C32 C33 C34 177.9(6) . . . . ?
C30 C29 C34 C33 -2.4(13) . . . . ?
C26 C29 C34 C33 174.6(7) . . . . ?
C32 C33 C34 C29 0.8(13) . . . . ?
C9 C8 N1 C23 -90.9(8) . . . . ?
C13 C8 N1 C23 86.3(9) . . . . ?
C9 C8 N1 S1 102.5(7) . . . . ?
C13 C8 N1 S1 -80.3(8) . . . . ?
C24 C23 N1 C8 60.7(9) . . . . ?
C24 C23 N1 S1 -132.9(6) . . . . ?
C17 C22 N2 C9 -172.1(7) . . . . ?
C21 C22 N2 C9 10.6(13) . . . . ?
C17 C22 N2 C14 0.7(8) . . . . ?
C21 C22 N2 C14 -176.6(7) . . . . ?
C8 C9 N2 C22 39.9(11) . . . . ?
C10 C9 N2 C22 -143.1(8) . . . . ?
C8 C9 N2 C14 -132.3(7) . . . . ?
C10 C9 N2 C14 44.7(9) . . . . ?
C15 C14 N2 C22 -1.1(9) . . . . ?
C15 C14 N2 C9 172.9(7) . . . . ?
C29 C26 O3 C27 -178.0(6) . . . . ?
C25 C26 O3 C27 -57.6(8) . . . . ?
C28 C27 O3 C26 60.1(8) . . . . ?
C8 N1 S1 O1 144.3(5) . . . . ?
C23 N1 S1 O1 -22.0(7) . . . . ?
C8 N1 S1 O2 14.9(6) . . . . ?
C23 N1 S1 O2 -151.4(6) . . . . ?
C8 N1 S1 C5 -100.2(6) . . . . ?
C23 N1 S1 C5 93.5(6) . . . . ?
C6 C5 S1 O1 -148.9(6) . . . . ?
C4 C5 S1 O1 28.7(7) . . . . ?
C6 C5 S1 O2 -19.1(7) . . . . ?
C4 C5 S1 O2 158.5(6) . . . . ?
C6 C5 S1 N1 96.0(6) . . . . ?
C4 C5 S1 N1 -86.4(6) . . . . ?

_refine_diff_density_max         1.548
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.103



