# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2155831'
loop_
_audit_author_name
_audit_author_address
'Jian Gao'
;China Pharmaceutical University
China
;
_audit_update_record             
;
2022-03-02 deposited with the CCDC.	2022-05-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H26 Br N O3 S'
_chemical_formula_weight         584.51

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'
Br Br -0.2901 2.4595 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   7.2884(4)
_cell_length_b                   17.0311(9)
_cell_length_c                   22.2377(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2760.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9512
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      28.28

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.599
_shelx_estimated_absorpt_T_min   0.856
_shelx_estimated_absorpt_T_max   0.856
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26466
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.187
_diffrn_reflns_theta_max         28.352
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             6833
_reflns_number_gt                5802
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.766
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    0.991

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0753P)²+0.2336P] 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_abs_structure_details 
;
 Flack x determined using 2161 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.087(7)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         6833
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.1367
_refine_ls_wR_factor_gt          0.1298
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_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
Br1 Br 0.72437(10) 0.80322(5) 0.02874(3) 0.0830(3) Uani 1 1 d . . . . .
O1 O 1.2804(4) 0.61135(15) -0.32479(13) 0.0300(6) Uani 1 1 d . . . . .
S1 S 1.11840(12) 0.61725(5) -0.36071(4) 0.0240(2) Uani 1 1 d . . . . .
O3 O 0.7258(4) 0.65865(16) -0.38007(13) 0.0310(6) Uani 1 1 d . . . . .
C2 C 0.9827(5) 0.63941(18) -0.24412(17) 0.0204(7) Uani 1 1 d . . . . .
C4 C 1.2002(6) 0.8418(2) -0.4069(2) 0.0320(8) Uani 1 1 d . . . . .
H4 H 1.2513 0.8862 -0.3893 0.038 Uiso 1 1 calc R U . . .
C5 C 1.1232(5) 0.7053(2) -0.40159(17) 0.0243(7) Uani 1 1 d . . . . .
C6 C 1.2738(6) 0.5149(2) -0.1377(2) 0.0333(8) Uani 1 1 d . . . . .
H6 H 1.3571 0.5229 -0.1066 0.040 Uiso 1 1 calc R U . . .
C1 C 1.0832(5) 0.71335(19) -0.23220(17) 0.0226(7) Uani 1 1 d . . . . .
C8 C 0.7746(5) 0.65557(19) -0.32842(17) 0.0235(7) Uani 1 1 d . . . . .
C9 C 0.7261(6) 0.8012(3) -0.0989(2) 0.0450(11) Uani 1 1 d . . . . .
H9 H 0.7129 0.8553 -0.0956 0.054 Uiso 1 1 calc R U . . .
O2 O 1.0679(4) 0.55483(15) -0.40011(15) 0.0359(7) Uani 1 1 d . . . . .
C11 C 1.0442(6) 0.7799(2) -0.4888(2) 0.0338(9) Uani 1 1 d . . . . .
H11 H 0.9938 0.7830 -0.5272 0.041 Uiso 1 1 calc R U . . .
C12 C 1.2205(5) 0.4382(2) -0.15279(19) 0.0282(8) Uani 1 1 d . . . . .
C13 C 1.0774(4) 0.56924(18) -0.21488(17) 0.0213(7) Uani 1 1 d . . . . .
C14 C 1.3857(5) 0.8795(2) -0.23108(19) 0.0280(7) Uani 1 1 d . . . . .
H14 H 1.4178 0.8602 -0.2687 0.034 Uiso 1 1 calc R U . . .
C15 C 1.1620(5) 0.77140(19) -0.21806(18) 0.0234(7) Uani 1 1 d . . . . .
C16 C 1.4226(5) 0.9757(2) -0.1531(2) 0.0342(10) Uani 1 1 d . . . . .
H16 H 1.4806 1.0202 -0.1381 0.041 Uiso 1 1 calc R U . . .
N1 N 0.9493(4) 0.62920(16) -0.31014(15) 0.0216(6) Uani 1 1 d . . . . .
C18 C 1.0435(5) 0.7094(2) -0.45879(18) 0.0288(8) Uani 1 1 d . . . . .
H18 H 0.9909 0.6652 -0.4762 0.035 Uiso 1 1 calc R U . . .
C19 C 1.2520(5) 0.84122(18) -0.19696(18) 0.0237(7) Uani 1 1 d . . . . .
C20 C 1.2874(7) 0.9387(2) -0.1195(2) 0.0415(11) Uani 1 1 d . . . . .
H20 H 1.2531 0.9592 -0.0824 0.050 Uiso 1 1 calc R U . . .
C21 C 1.0974(5) 0.42942(19) -0.19975(19) 0.0284(8) Uani 1 1 d . . . . .
H21 H 1.0618 0.3791 -0.2109 0.034 Uiso 1 1 calc R U . . .
C22 C 1.2033(5) 0.5790(2) -0.16863(19) 0.0287(8) Uani 1 1 d . . . . .
H22 H 1.2411 0.6293 -0.1582 0.034 Uiso 1 1 calc R U . . .
C23 C 1.2066(5) 0.7706(2) -0.37623(19) 0.0277(8) Uani 1 1 d . . . . .
H23 H 1.2660 0.7668 -0.3393 0.033 Uiso 1 1 calc R U . . .
C24 C 1.0257(5) 0.49295(19) -0.23062(19) 0.0255(8) Uani 1 1 d . . . . .
H24 H 0.9430 0.4849 -0.2619 0.031 Uiso 1 1 calc R U . . .
C25 C 0.7552(5) 0.6847(2) -0.16030(19) 0.0301(8) Uani 1 1 d . . . . .
C26 C 1.2945(6) 0.3688(2) -0.1191(2) 0.0352(9) Uani 1 1 d . . . . .
H26A H 1.3773 0.3865 -0.0884 0.053 Uiso 1 1 calc R U . . .
H26B H 1.1949 0.3405 -0.1010 0.053 Uiso 1 1 calc R U . . .
H26C H 1.3587 0.3349 -0.1464 0.053 Uiso 1 1 calc R U . . .
C27 C 0.7757(5) 0.6453(2) -0.22056(18) 0.0257(7) Uani 1 1 d . . . . .
H27 H 0.7300 0.5915 -0.2162 0.031 Uiso 1 1 calc R U . . .
C28 C 0.7544(7) 0.6401(3) -0.1083(2) 0.0442(11) Uani 1 1 d . . . . .
H28 H 0.7605 0.5856 -0.1112 0.053 Uiso 1 1 calc R U . . .
C29 C 1.2033(6) 0.8712(2) -0.1411(2) 0.0354(9) Uani 1 1 d . . . . .
H29 H 1.1142 0.8460 -0.1182 0.043 Uiso 1 1 calc R U . . .
C30 C 1.4712(5) 0.9468(2) -0.2087(2) 0.0330(9) Uani 1 1 d . . . . .
H30 H 1.5609 0.9721 -0.2313 0.040 Uiso 1 1 calc R U . . .
C31 C 0.7327(7) 0.7545(4) -0.0481(2) 0.0531(14) Uani 1 1 d . . . . .
C32 C 1.1095(9) 0.9263(2) -0.4945(2) 0.0484(12) Uani 1 1 d . . . . .
H32A H 1.0494 0.9196 -0.5325 0.073 Uiso 1 1 calc R U . . .
H32B H 1.0413 0.9629 -0.4704 0.073 Uiso 1 1 calc R U . . .
H32C H 1.2312 0.9462 -0.5009 0.073 Uiso 1 1 calc R U . . .
C33 C 1.1202(6) 0.8478(2) -0.4623(2) 0.0316(8) Uani 1 1 d . . . . .
C34 C 0.6729(5) 0.6821(2) -0.27323(19) 0.0286(8) Uani 1 1 d . . . . .
H34A H 0.5467 0.6641 -0.2742 0.034 Uiso 1 1 calc R U . . .
H34B H 0.6737 0.7389 -0.2702 0.034 Uiso 1 1 calc R U . . .
C35 C 0.7396(6) 0.7657(2) -0.1553(2) 0.0372(9) Uani 1 1 d . . . . .
H35 H 0.7381 0.7965 -0.1898 0.045 Uiso 1 1 calc R U . . .
C36 C 0.7447(8) 0.6745(4) -0.0522(3) 0.0570(14) Uani 1 1 d . . . . .
H36 H 0.7463 0.6438 -0.0176 0.068 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C31 1.900(5) . ?
O1 S1 1.429(3) . ?
S1 O2 1.426(3) . ?
S1 N1 1.681(3) . ?
S1 C5 1.753(4) . ?
O3 C8 1.204(5) . ?
C2 C1 1.481(4) . ?
C2 N1 1.498(5) . ?
C2 C13 1.526(5) . ?
C2 C27 1.601(5) . ?
C4 C33 1.367(6) . ?
C4 C23 1.392(5) . ?
C4 H4 0.9300 . ?
C5 C23 1.387(5) . ?
C5 C18 1.400(5) . ?
C6 C22 1.389(5) . ?
C6 C12 1.403(5) . ?
C6 H6 0.9300 . ?
C1 C15 1.186(5) . ?
C8 N1 1.410(4) . ?
C8 C34 1.503(6) . ?
C9 C31 1.383(8) . ?
C9 C35 1.395(6) . ?
C9 H9 0.9300 . ?
C11 C18 1.374(6) . ?
C11 C33 1.410(6) . ?
C11 H11 0.9300 . ?
C12 C21 1.385(6) . ?
C12 C26 1.500(5) . ?
C13 C22 1.388(5) . ?
C13 C24 1.398(5) . ?
C14 C30 1.396(5) . ?
C14 C19 1.397(5) . ?
C14 H14 0.9300 . ?
C15 C19 1.437(5) . ?
C16 C30 1.377(6) . ?
C16 C20 1.389(6) . ?
C16 H16 0.9300 . ?
C18 H18 0.9300 . ?
C19 C29 1.389(6) . ?
C20 C29 1.390(6) . ?
C20 H20 0.9300 . ?
C21 C24 1.384(5) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C28 1.384(6) . ?
C25 C35 1.388(6) . ?
C25 C27 1.505(6) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C34 1.525(5) . ?
C27 H27 0.9800 . ?
C28 C36 1.381(7) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C36 1.368(8) . ?
C32 C33 1.520(5) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 O1 120.28(17) . . ?
O2 S1 N1 108.19(16) . . ?
O1 S1 N1 103.90(16) . . ?
O2 S1 C5 108.89(18) . . ?
O1 S1 C5 109.49(16) . . ?
N1 S1 C5 104.95(16) . . ?
C1 C2 N1 110.8(3) . . ?
C1 C2 C13 111.5(3) . . ?
N1 C2 C13 113.6(3) . . ?
C1 C2 C27 110.7(3) . . ?
N1 C2 C27 100.1(3) . . ?
C13 C2 C27 109.7(3) . . ?
C33 C4 C23 121.4(4) . . ?
C33 C4 H4 119.3 . . ?
C23 C4 H4 119.3 . . ?
C23 C5 C18 120.7(3) . . ?
C23 C5 S1 118.9(3) . . ?
C18 C5 S1 120.4(3) . . ?
C22 C6 C12 120.7(4) . . ?
C22 C6 H6 119.7 . . ?
C12 C6 H6 119.7 . . ?
C15 C1 C2 174.9(4) . . ?
O3 C8 N1 123.7(4) . . ?
O3 C8 C34 128.4(3) . . ?
N1 C8 C34 107.8(3) . . ?
C31 C9 C35 118.9(5) . . ?
C31 C9 H9 120.6 . . ?
C35 C9 H9 120.6 . . ?
C18 C11 C33 120.9(4) . . ?
C18 C11 H11 119.5 . . ?
C33 C11 H11 119.5 . . ?
C21 C12 C6 117.4(3) . . ?
C21 C12 C26 121.6(3) . . ?
C6 C12 C26 121.0(4) . . ?
C22 C13 C24 118.4(3) . . ?
C22 C13 C2 121.4(3) . . ?
C24 C13 C2 120.0(3) . . ?
C30 C14 C19 120.1(4) . . ?
C30 C14 H14 120.0 . . ?
C19 C14 H14 120.0 . . ?
C1 C15 C19 176.1(4) . . ?
C30 C16 C20 120.3(4) . . ?
C30 C16 H16 119.9 . . ?
C20 C16 H16 119.9 . . ?
C8 N1 C2 113.1(3) . . ?
C8 N1 S1 120.5(3) . . ?
C2 N1 S1 123.4(2) . . ?
C11 C18 C5 119.0(4) . . ?
C11 C18 H18 120.5 . . ?
C5 C18 H18 120.5 . . ?
C29 C19 C14 119.5(3) . . ?
C29 C19 C15 118.7(3) . . ?
C14 C19 C15 121.8(4) . . ?
C16 C20 C29 120.1(4) . . ?
C16 C20 H20 119.9 . . ?
C29 C20 H20 119.9 . . ?
C24 C21 C12 122.3(3) . . ?
C24 C21 H21 118.9 . . ?
C12 C21 H21 118.9 . . ?
C13 C22 C6 121.2(3) . . ?
C13 C22 H22 119.4 . . ?
C6 C22 H22 119.4 . . ?
C5 C23 C4 119.0(4) . . ?
C5 C23 H23 120.5 . . ?
C4 C23 H23 120.5 . . ?
C21 C24 C13 120.0(3) . . ?
C21 C24 H24 120.0 . . ?
C13 C24 H24 120.0 . . ?
C28 C25 C35 118.5(4) . . ?
C28 C25 C27 120.0(4) . . ?
C35 C25 C27 121.4(4) . . ?
C12 C26 H26A 109.5 . . ?
C12 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C12 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 C34 116.9(3) . . ?
C25 C27 C2 114.4(3) . . ?
C34 C27 C2 103.7(3) . . ?
C25 C27 H27 107.1 . . ?
C34 C27 H27 107.1 . . ?
C2 C27 H27 107.1 . . ?
C36 C28 C25 121.5(5) . . ?
C36 C28 H28 119.3 . . ?
C25 C28 H28 119.3 . . ?
C19 C29 C20 120.1(4) . . ?
C19 C29 H29 120.0 . . ?
C20 C29 H29 120.0 . . ?
C16 C30 C14 119.9(4) . . ?
C16 C30 H30 120.0 . . ?
C14 C30 H30 120.0 . . ?
C36 C31 C9 121.3(5) . . ?
C36 C31 Br1 119.8(5) . . ?
C9 C31 Br1 118.9(4) . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C4 C33 C11 118.9(4) . . ?
C4 C33 C32 120.8(4) . . ?
C11 C33 C32 120.2(4) . . ?
C8 C34 C27 105.1(3) . . ?
C8 C34 H34A 110.7 . . ?
C27 C34 H34A 110.7 . . ?
C8 C34 H34B 110.7 . . ?
C27 C34 H34B 110.7 . . ?
H34A C34 H34B 108.8 . . ?
C25 C35 C9 120.6(4) . . ?
C25 C35 H35 119.7 . . ?
C9 C35 H35 119.7 . . ?
C31 C36 C28 119.1(5) . . ?
C31 C36 H36 120.4 . . ?
C28 C36 H36 120.4 . . ?

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
O2 S1 C5 C23 -166.1(3) . . . . ?
O1 S1 C5 C23 -32.7(4) . . . . ?
N1 S1 C5 C23 78.3(3) . . . . ?
O2 S1 C5 C18 14.1(4) . . . . ?
O1 S1 C5 C18 147.4(3) . . . . ?
N1 S1 C5 C18 -101.6(3) . . . . ?
C22 C6 C12 C21 0.6(6) . . . . ?
C22 C6 C12 C26 -179.3(4) . . . . ?
C1 C2 C13 C22 18.8(5) . . . . ?
N1 C2 C13 C22 144.8(3) . . . . ?
C27 C2 C13 C22 -104.2(4) . . . . ?
C1 C2 C13 C24 -167.2(3) . . . . ?
N1 C2 C13 C24 -41.2(5) . . . . ?
C27 C2 C13 C24 69.8(4) . . . . ?
O3 C8 N1 C2 173.7(3) . . . . ?
C34 C8 N1 C2 -3.0(4) . . . . ?
O3 C8 N1 S1 12.6(5) . . . . ?
C34 C8 N1 S1 -164.1(2) . . . . ?
C1 C2 N1 C8 -95.9(3) . . . . ?
C13 C2 N1 C8 137.7(3) . . . . ?
C27 C2 N1 C8 21.0(3) . . . . ?
C1 C2 N1 S1 64.6(3) . . . . ?
C13 C2 N1 S1 -61.8(4) . . . . ?
C27 C2 N1 S1 -178.6(2) . . . . ?
O2 S1 N1 C8 -66.1(3) . . . . ?
O1 S1 N1 C8 165.0(3) . . . . ?
C5 S1 N1 C8 50.0(3) . . . . ?
O2 S1 N1 C2 134.8(3) . . . . ?
O1 S1 N1 C2 5.9(3) . . . . ?
C5 S1 N1 C2 -109.1(3) . . . . ?
C33 C11 C18 C5 -1.3(6) . . . . ?
C23 C5 C18 C11 -2.0(6) . . . . ?
S1 C5 C18 C11 177.9(3) . . . . ?
C30 C14 C19 C29 0.8(6) . . . . ?
C30 C14 C19 C15 -179.4(3) . . . . ?
C30 C16 C20 C29 1.5(7) . . . . ?
C6 C12 C21 C24 -1.0(6) . . . . ?
C26 C12 C21 C24 178.9(4) . . . . ?
C24 C13 C22 C6 -1.4(6) . . . . ?
C2 C13 C22 C6 172.8(4) . . . . ?
C12 C6 C22 C13 0.6(7) . . . . ?
C18 C5 C23 C4 4.0(6) . . . . ?
S1 C5 C23 C4 -175.9(3) . . . . ?
C33 C4 C23 C5 -2.7(6) . . . . ?
C12 C21 C24 C13 0.2(6) . . . . ?
C22 C13 C24 C21 1.0(6) . . . . ?
C2 C13 C24 C21 -173.2(4) . . . . ?
C28 C25 C27 C34 145.9(4) . . . . ?
C35 C25 C27 C34 -35.1(5) . . . . ?
C28 C25 C27 C2 -92.6(5) . . . . ?
C35 C25 C27 C2 86.4(4) . . . . ?
C1 C2 C27 C25 -41.8(4) . . . . ?
N1 C2 C27 C25 -158.7(3) . . . . ?
C13 C2 C27 C25 81.6(4) . . . . ?
C1 C2 C27 C34 86.7(3) . . . . ?
N1 C2 C27 C34 -30.2(3) . . . . ?
C13 C2 C27 C34 -149.9(3) . . . . ?
C35 C25 C28 C36 -2.2(7) . . . . ?
C27 C25 C28 C36 176.9(5) . . . . ?
C14 C19 C29 C20 -0.1(6) . . . . ?
C15 C19 C29 C20 -179.9(4) . . . . ?
C16 C20 C29 C19 -1.1(7) . . . . ?
C20 C16 C30 C14 -0.7(6) . . . . ?
C19 C14 C30 C16 -0.5(6) . . . . ?
C35 C9 C31 C36 -2.6(8) . . . . ?
C35 C9 C31 Br1 177.5(3) . . . . ?
C23 C4 C33 C11 -0.5(6) . . . . ?
C23 C4 C33 C32 178.4(4) . . . . ?
C18 C11 C33 C4 2.6(6) . . . . ?
C18 C11 C33 C32 -176.3(4) . . . . ?
O3 C8 C34 C27 165.8(3) . . . . ?
N1 C8 C34 C27 -17.7(4) . . . . ?
C25 C27 C34 C8 156.8(3) . . . . ?
C2 C27 C34 C8 29.9(3) . . . . ?
C28 C25 C35 C9 0.9(6) . . . . ?
C27 C25 C35 C9 -178.1(4) . . . . ?
C31 C9 C35 C25 1.4(7) . . . . ?
C9 C31 C36 C28 1.4(8) . . . . ?
Br1 C31 C36 C28 -178.7(4) . . . . ?
C25 C28 C36 C31 1.0(8) . . . . ?

_refine_diff_density_max         0.985
_refine_diff_density_min         -0.924
_refine_diff_density_rms         0.068

