# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_220506_zdj_4_094
_database_code_depnum_ccdc_archive 'CCDC 2172810'
loop_
_audit_author_name
_audit_author_address
'Jiyong Liu'
;Zhejiang University
China
;
_audit_update_record             
;
2022-05-15 deposited with the CCDC.	2023-08-08 downloaded from the CCDC.
;
_audit_creation_date             2022-05-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H27 Br N2 O2 S'
_chemical_formula_sum            'C20 H27 Br N2 O2 S'
_chemical_formula_weight         439.40
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c h n o s br'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.3288(2)
_cell_length_b                   22.8188(8)
_cell_length_c                   10.9506(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.530(2)
_cell_angle_gamma                90
_cell_volume                     2081.11(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4938
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3614
_cell_measurement_theta_min      1.8560
_shelx_estimated_absorpt_T_max   0.612
_shelx_estimated_absorpt_T_min   0.453
_exptl_absorpt_coefficient_mu    2.092
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15814
_diffrn_reflns_point_group_measured_fraction_full 0.935
_diffrn_reflns_point_group_measured_fraction_max 0.786
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.426
_diffrn_reflns_theta_min         1.860
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -72.00   11.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683  -38.0000  150.0000 83

#__ type_ start__ end____ width___ exp.time_
  2 omega  -38.00   64.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683   38.0000  -30.0000 102

#__ type_ start__ end____ width___ exp.time_
  3 omega  -20.00   69.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       11.7808   77.0000   90.0000 89
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0564317000
_diffrn_orient_matrix_UB_12      -0.0155299000
_diffrn_orient_matrix_UB_13      0.0357358000
_diffrn_orient_matrix_UB_21      -0.0612485000
_diffrn_orient_matrix_UB_22      0.0196381000
_diffrn_orient_matrix_UB_23      -0.0191619000
_diffrn_orient_matrix_UB_31      -0.0177110000
_diffrn_orient_matrix_UB_32      -0.0184339000
_diffrn_orient_matrix_UB_33      -0.0505159000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.733
_reflns_Friedel_fraction_full    0.867
_reflns_Friedel_fraction_max     0.681
_reflns_number_gt                5914
_reflns_number_total             9055
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 
;
 Flack x determined using 1933 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         9055
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0488
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0443P)²+0.1100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1120
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C15(H15A,H15B), C16(H16A,H16B),
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C29(H29A,H29B), C30(H30A,H30B),
  C31(H31A,H31B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,
 H38B), C39(H39A,H39B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C13(H13), C21(H21), C22(H22), C24(H24),
 C25(H25), C33(H33)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C20(H20A,H20B,H20C), C27(H27A,H27B,H27C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.04399(8) 0.53814(3) 0.56075(7) 0.0705(2) Uani 1 1 d . . . . .
S1 S 0.61183(17) 0.46435(8) 0.49495(12) 0.0440(4) Uani 1 1 d . . . . .
O1 O 0.7084(5) 0.4718(2) 0.3887(3) 0.0613(12) Uani 1 1 d . . . . .
O2 O 0.5801(5) 0.51319(19) 0.5730(4) 0.0550(12) Uani 1 1 d . . . . .
N1 N 0.4400(5) 0.4392(2) 0.4467(4) 0.0428(12) Uani 1 1 d . . . . .
N2 N 0.2175(10) 0.6552(4) 0.3608(8) 0.109(3) Uani 1 1 d . . . . .
C1 C 0.7672(8) 0.3598(3) 0.5316(6) 0.0549(18) Uani 1 1 d . . . . .
H1 H 0.762534 0.355386 0.447170 0.066 Uiso 1 1 calc R . . . .
C2 C 0.8349(8) 0.3169(3) 0.6014(6) 0.0625(19) Uani 1 1 d . . . . .
H2 H 0.874538 0.283208 0.564603 0.075 Uiso 1 1 calc R . . . .
C3 C 0.8451(7) 0.3234(4) 0.7292(6) 0.0549(19) Uani 1 1 d . . . . .
C4 C 0.7873(8) 0.3738(4) 0.7781(6) 0.0572(19) Uani 1 1 d . . . . .
H4 H 0.795707 0.379127 0.862155 0.069 Uiso 1 1 calc R . . . .
C5 C 0.7177(8) 0.4170(3) 0.7101(5) 0.0514(17) Uani 1 1 d . . . . .
H5 H 0.678995 0.450699 0.747306 0.062 Uiso 1 1 calc R . . . .
C6 C 0.7051(7) 0.4101(3) 0.5846(5) 0.0421(15) Uani 1 1 d . . . . .
C7 C 0.9153(10) 0.2745(4) 0.8077(7) 0.083(2) Uani 1 1 d . . . . .
H7A H 0.836621 0.244197 0.817529 0.124 Uiso 1 1 calc GR . . . .
H7B H 0.945037 0.289908 0.886279 0.124 Uiso 1 1 calc GR . . . .
H7C H 1.008449 0.258680 0.768683 0.124 Uiso 1 1 calc GR . . . .
C8 C 0.2799(7) 0.4495(3) 0.5017(5) 0.0437(15) Uani 1 1 d . . . . .
C9 C 0.1702(8) 0.4104(3) 0.4196(5) 0.0499(17) Uani 1 1 d . . . . .
H9A H 0.152511 0.372530 0.457519 0.060 Uiso 1 1 calc R . . . .
H9B H 0.067125 0.429069 0.405385 0.060 Uiso 1 1 calc R . . . .
C10 C 0.2603(8) 0.4035(4) 0.3013(6) 0.060(2) Uani 1 1 d . . . . .
H10A H 0.227465 0.368155 0.258754 0.072 Uiso 1 1 calc R . . . .
H10B H 0.242344 0.436956 0.248191 0.072 Uiso 1 1 calc R . . . .
C11 C 0.4310(8) 0.4000(4) 0.3404(6) 0.0606(19) Uani 1 1 d . . . . .
H11A H 0.459866 0.360178 0.362812 0.073 Uiso 1 1 calc R . . . .
H11B H 0.501572 0.413221 0.276037 0.073 Uiso 1 1 calc R . . . .
C12 C 0.2309(7) 0.5124(3) 0.4804(5) 0.0445(15) Uani 1 1 d . . . . .
C13 C 0.3014(8) 0.5492(3) 0.4046(5) 0.0540(17) Uani 1 1 d . . . . .
H13 H 0.390815 0.535732 0.362901 0.065 Uiso 1 1 calc R . . . .
C14 C 0.2514(9) 0.6078(4) 0.3819(7) 0.069(2) Uani 1 1 d . . . . .
C15 C 0.2740(8) 0.4317(3) 0.6380(5) 0.0481(15) Uani 1 1 d . . . . .
H15A H 0.346557 0.457000 0.683488 0.058 Uiso 1 1 calc R . . . .
H15B H 0.166438 0.439063 0.667535 0.058 Uiso 1 1 calc R . . . .
C16 C 0.3170(8) 0.3688(3) 0.6668(5) 0.0462(16) Uani 1 1 d . . . . .
H16A H 0.418951 0.359369 0.629508 0.055 Uiso 1 1 calc R . . . .
H16B H 0.236000 0.343094 0.631934 0.055 Uiso 1 1 calc R . . . .
C17 C 0.3290(8) 0.3581(3) 0.8040(5) 0.0519(17) Uani 1 1 d . . . . .
H17A H 0.404760 0.385850 0.838844 0.062 Uiso 1 1 calc R . . . .
H17B H 0.225033 0.365798 0.839848 0.062 Uiso 1 1 calc R . . . .
C18 C 0.3810(8) 0.2969(3) 0.8389(6) 0.0561(17) Uani 1 1 d . . . . .
H18A H 0.490264 0.290782 0.811696 0.067 Uiso 1 1 calc R . . . .
H18B H 0.313020 0.268878 0.796314 0.067 Uiso 1 1 calc R . . . .
C19 C 0.3736(10) 0.2845(3) 0.9761(6) 0.068(2) Uani 1 1 d . . . . .
H19A H 0.264761 0.291271 1.003632 0.082 Uiso 1 1 calc R . . . .
H19B H 0.398566 0.243532 0.990137 0.082 Uiso 1 1 calc R . . . .
C20 C 0.4856(12) 0.3212(4) 1.0504(7) 0.090(3) Uani 1 1 d . . . . .
H20A H 0.592190 0.317864 1.018562 0.135 Uiso 1 1 calc GR . . . .
H20B H 0.484925 0.308027 1.133647 0.135 Uiso 1 1 calc GR . . . .
H20C H 0.451802 0.361411 1.046897 0.135 Uiso 1 1 calc GR . . . .
Br2 Br 1.08957(8) 0.47044(3) -0.03702(7) 0.0684(2) Uani 1 1 d . . . . .
S2 S 0.51730(18) 0.53872(9) 0.02967(13) 0.0467(4) Uani 1 1 d . . . . .
O3 O 0.5527(5) 0.4893(2) -0.0456(4) 0.0573(12) Uani 1 1 d . . . . .
O4 O 0.4180(5) 0.5313(2) 0.1342(3) 0.0642(13) Uani 1 1 d . . . . .
N3 N 0.6863(5) 0.5651(2) 0.0809(4) 0.0433(13) Uani 1 1 d . . . . .
N4 N 0.9240(9) 0.3492(4) 0.1505(8) 0.101(3) Uani 1 1 d . . . . .
C21 C 0.3496(7) 0.6399(3) -0.0142(6) 0.0526(18) Uani 1 1 d . . . . .
H21 H 0.343992 0.644336 0.070018 0.063 Uiso 1 1 calc R . . . .
C22 C 0.2834(8) 0.6817(4) -0.0919(6) 0.0628(19) Uani 1 1 d . . . . .
H22 H 0.234300 0.714488 -0.058399 0.075 Uiso 1 1 calc R . . . .
C23 C 0.2885(8) 0.6760(4) -0.2166(6) 0.060(2) Uani 1 1 d . . . . .
C24 C 0.3597(8) 0.6270(4) -0.2645(6) 0.0571(19) Uani 1 1 d . . . . .
H24 H 0.362615 0.622452 -0.348818 0.069 Uiso 1 1 calc R . . . .
C25 C 0.4280(7) 0.5839(3) -0.1899(5) 0.0483(16) Uani 1 1 d . . . . .
H25 H 0.475183 0.550757 -0.223518 0.058 Uiso 1 1 calc R . . . .
C26 C 0.4235(7) 0.5918(3) -0.0640(5) 0.0436(15) Uani 1 1 d . . . . .
C27 C 0.2251(10) 0.7230(4) -0.2999(7) 0.088(3) Uani 1 1 d . . . . .
H27A H 0.310304 0.749607 -0.319782 0.132 Uiso 1 1 calc GR . . . .
H27B H 0.140879 0.744070 -0.259676 0.132 Uiso 1 1 calc GR . . . .
H27C H 0.183609 0.705532 -0.373345 0.132 Uiso 1 1 calc GR . . . .
C28 C 0.8483(7) 0.5567(3) 0.0261(5) 0.0437(15) Uani 1 1 d . . . . .
C29 C 0.9538(8) 0.5962(3) 0.1102(6) 0.0536(17) Uani 1 1 d . . . . .
H29A H 1.056621 0.577737 0.126935 0.064 Uiso 1 1 calc R . . . .
H29B H 0.972449 0.633953 0.072243 0.064 Uiso 1 1 calc R . . . .
C30 C 0.8611(9) 0.6031(5) 0.2240(7) 0.101(4) Uani 1 1 d . . . . .
H30A H 0.881485 0.570431 0.278769 0.121 Uiso 1 1 calc R . . . .
H30B H 0.890936 0.639104 0.265339 0.121 Uiso 1 1 calc R . . . .
C31 C 0.6901(8) 0.6046(4) 0.1871(6) 0.0587(19) Uani 1 1 d . . . . .
H31A H 0.621775 0.590245 0.251856 0.070 Uiso 1 1 calc R . . . .
H31B H 0.656860 0.643915 0.164763 0.070 Uiso 1 1 calc R . . . .
C32 C 0.9006(7) 0.4936(3) 0.0439(5) 0.0437(15) Uani 1 1 d . . . . .
C33 C 0.8330(8) 0.4553(3) 0.1182(6) 0.0571(19) Uani 1 1 d . . . . .
H33 H 0.743172 0.467484 0.161217 0.068 Uiso 1 1 calc R . . . .
C34 C 0.8871(10) 0.3972(4) 0.1372(7) 0.072(2) Uani 1 1 d . . . . .
C35 C 0.8551(8) 0.5758(3) -0.1089(5) 0.0503(16) Uani 1 1 d . . . . .
H35A H 0.963428 0.569355 -0.137850 0.060 Uiso 1 1 calc R . . . .
H35B H 0.784471 0.550372 -0.155938 0.060 Uiso 1 1 calc R . . . .
C36 C 0.8092(8) 0.6389(3) -0.1361(5) 0.0491(16) Uani 1 1 d . . . . .
H36A H 0.886534 0.665037 -0.097817 0.059 Uiso 1 1 calc R . . . .
H36B H 0.704570 0.647143 -0.101826 0.059 Uiso 1 1 calc R . . . .
C37 C 0.8043(10) 0.6504(3) -0.2737(6) 0.0596(19) Uani 1 1 d . . . . .
H37A H 0.910300 0.643380 -0.306612 0.072 Uiso 1 1 calc R . . . .
H37B H 0.731123 0.622612 -0.311695 0.072 Uiso 1 1 calc R . . . .
C38 C 0.7519(10) 0.7119(3) -0.3074(6) 0.072(2) Uani 1 1 d . . . . .
H38A H 0.820352 0.739809 -0.264935 0.086 Uiso 1 1 calc R . . . .
H38B H 0.642858 0.718000 -0.279867 0.086 Uiso 1 1 calc R . . . .
C39 C 0.7590(14) 0.7242(5) -0.4454(8) 0.107(3) Uani 1 1 d . . . . .
H39A H 0.743509 0.765872 -0.458507 0.128 Uiso 1 1 calc R . . . .
H39B H 0.865537 0.714321 -0.473936 0.128 Uiso 1 1 calc R . . . .
C40 C 0.6428(16) 0.6928(6) -0.5183(8) 0.136(4) Uani 1 1 d . . . . .
H40A H 0.655876 0.702868 -0.602706 0.204 Uiso 1 1 calc GR . . . .
H40B H 0.536539 0.703190 -0.492838 0.204 Uiso 1 1 calc GR . . . .
H40C H 0.658527 0.651425 -0.507823 0.204 Uiso 1 1 calc GR . . . .


_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 C12 1.889(6) . ?
S1 O1 1.431(4) . ?
S1 O2 1.430(4) . ?
S1 N1 1.626(5) . ?
S1 C6 1.757(6) . ?
N1 C8 1.487(7) . ?
N1 C11 1.470(8) . ?
N2 C14 1.140(10) . ?
C1 H1 0.9300 . ?
C1 C2 1.361(10) . ?
C1 C6 1.388(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.410(9) . ?
C3 C4 1.359(10) . ?
C3 C7 1.521(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.361(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.386(8) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.558(8) . ?
C8 C12 1.510(9) . ?
C8 C15 1.548(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.511(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.484(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.322(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.421(11) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.511(9) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.524(8) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.511(9) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.530(8) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.490(11) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
Br2 C32 1.889(6) . ?
S2 O3 1.429(5) . ?
S2 O4 1.429(4) . ?
S2 N3 1.626(5) . ?
S2 C26 1.765(7) . ?
N3 C28 1.495(7) . ?
N3 C31 1.471(8) . ?
N4 C34 1.146(11) . ?
C21 H21 0.9300 . ?
C21 C22 1.389(10) . ?
C21 C26 1.373(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.373(9) . ?
C23 C24 1.371(10) . ?
C23 C27 1.502(10) . ?
C24 H24 0.9300 . ?
C24 C25 1.397(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.391(8) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.555(8) . ?
C28 C32 1.516(9) . ?
C28 C35 1.543(8) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.480(10) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.477(10) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.323(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.415(12) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.520(9) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.529(9) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.516(10) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.538(10) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.440(14) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 N1 106.1(2) . . ?
O1 S1 C6 106.8(3) . . ?
O2 S1 O1 120.1(3) . . ?
O2 S1 N1 107.6(3) . . ?
O2 S1 C6 107.4(3) . . ?
N1 S1 C6 108.4(3) . . ?
C8 N1 S1 127.1(4) . . ?
C11 N1 S1 120.7(4) . . ?
C11 N1 C8 112.2(4) . . ?
C2 C1 H1 119.6 . . ?
C2 C1 C6 120.9(6) . . ?
C6 C1 H1 119.6 . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.2(7) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C7 120.2(7) . . ?
C4 C3 C2 117.5(7) . . ?
C4 C3 C7 122.3(7) . . ?
C3 C4 H4 118.4 . . ?
C3 C4 C5 123.2(6) . . ?
C5 C4 H4 118.4 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.2(7) . . ?
C6 C5 H5 120.4 . . ?
C1 C6 S1 120.9(5) . . ?
C5 C6 S1 120.2(5) . . ?
C5 C6 C1 118.9(6) . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C9 101.5(4) . . ?
N1 C8 C12 109.3(5) . . ?
N1 C8 C15 112.7(5) . . ?
C12 C8 C9 107.4(5) . . ?
C12 C8 C15 112.8(5) . . ?
C15 C8 C9 112.5(5) . . ?
C8 C9 H9A 110.7 . . ?
C8 C9 H9B 110.7 . . ?
H9A C9 H9B 108.8 . . ?
C10 C9 C8 105.1(5) . . ?
C10 C9 H9A 110.7 . . ?
C10 C9 H9B 110.7 . . ?
C9 C10 H10A 111.0 . . ?
C9 C10 H10B 111.0 . . ?
H10A C10 H10B 109.0 . . ?
C11 C10 C9 103.9(5) . . ?
C11 C10 H10A 111.0 . . ?
C11 C10 H10B 111.0 . . ?
N1 C11 C10 103.7(5) . . ?
N1 C11 H11A 111.0 . . ?
N1 C11 H11B 111.0 . . ?
C10 C11 H11A 111.0 . . ?
C10 C11 H11B 111.0 . . ?
H11A C11 H11B 109.0 . . ?
C8 C12 Br1 116.5(4) . . ?
C13 C12 Br1 117.9(5) . . ?
C13 C12 C8 125.4(6) . . ?
C12 C13 H13 117.4 . . ?
C12 C13 C14 125.2(7) . . ?
C14 C13 H13 117.4 . . ?
N2 C14 C13 176.9(10) . . ?
C8 C15 H15A 108.2 . . ?
C8 C15 H15B 108.2 . . ?
H15A C15 H15B 107.4 . . ?
C16 C15 C8 116.2(5) . . ?
C16 C15 H15A 108.2 . . ?
C16 C15 H15B 108.2 . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
C15 C16 C17 111.8(5) . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C16 C17 H17A 108.6 . . ?
C16 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
C18 C17 C16 114.5(5) . . ?
C18 C17 H17A 108.6 . . ?
C18 C17 H17B 108.6 . . ?
C17 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
C17 C18 C19 113.9(6) . . ?
H18A C18 H18B 107.7 . . ?
C19 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
C18 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 C18 113.7(6) . . ?
C20 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 S2 N3 108.0(3) . . ?
O3 S2 C26 107.4(3) . . ?
O4 S2 O3 119.6(3) . . ?
O4 S2 N3 105.8(2) . . ?
O4 S2 C26 106.9(3) . . ?
N3 S2 C26 108.9(3) . . ?
C28 N3 S2 126.6(4) . . ?
C31 N3 S2 120.8(4) . . ?
C31 N3 C28 112.6(4) . . ?
C22 C21 H21 120.6 . . ?
C26 C21 H21 120.6 . . ?
C26 C21 C22 118.9(6) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 C21 121.9(7) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 C27 121.5(8) . . ?
C24 C23 C22 118.4(7) . . ?
C24 C23 C27 120.1(7) . . ?
C23 C24 H24 119.2 . . ?
C23 C24 C25 121.7(6) . . ?
C25 C24 H24 119.2 . . ?
C24 C25 H25 120.9 . . ?
C26 C25 C24 118.3(6) . . ?
C26 C25 H25 120.9 . . ?
C21 C26 S2 121.0(5) . . ?
C21 C26 C25 120.9(6) . . ?
C25 C26 S2 118.1(5) . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 C29 101.2(4) . . ?
N3 C28 C32 109.3(5) . . ?
N3 C28 C35 112.9(5) . . ?
C32 C28 C29 108.3(5) . . ?
C32 C28 C35 112.2(5) . . ?
C35 C28 C29 112.2(5) . . ?
C28 C29 H29A 110.7 . . ?
C28 C29 H29B 110.7 . . ?
H29A C29 H29B 108.8 . . ?
C30 C29 C28 105.3(5) . . ?
C30 C29 H29A 110.7 . . ?
C30 C29 H29B 110.7 . . ?
C29 C30 H30A 110.5 . . ?
C29 C30 H30B 110.5 . . ?
H30A C30 H30B 108.7 . . ?
C31 C30 C29 106.3(6) . . ?
C31 C30 H30A 110.5 . . ?
C31 C30 H30B 110.5 . . ?
N3 C31 C30 102.4(6) . . ?
N3 C31 H31A 111.3 . . ?
N3 C31 H31B 111.3 . . ?
C30 C31 H31A 111.3 . . ?
C30 C31 H31B 111.3 . . ?
H31A C31 H31B 109.2 . . ?
C28 C32 Br2 116.4(4) . . ?
C33 C32 Br2 117.7(5) . . ?
C33 C32 C28 125.7(6) . . ?
C32 C33 H33 117.6 . . ?
C32 C33 C34 124.9(7) . . ?
C34 C33 H33 117.6 . . ?
N4 C34 C33 176.7(8) . . ?
C28 C35 H35A 108.2 . . ?
C28 C35 H35B 108.2 . . ?
H35A C35 H35B 107.4 . . ?
C36 C35 C28 116.4(5) . . ?
C36 C35 H35A 108.2 . . ?
C36 C35 H35B 108.2 . . ?
C35 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
C35 C36 C37 111.0(5) . . ?
H36A C36 H36B 108.0 . . ?
C37 C36 H36A 109.4 . . ?
C37 C36 H36B 109.4 . . ?
C36 C37 H37A 108.8 . . ?
C36 C37 H37B 108.8 . . ?
H37A C37 H37B 107.7 . . ?
C38 C37 C36 113.8(6) . . ?
C38 C37 H37A 108.8 . . ?
C38 C37 H37B 108.8 . . ?
C37 C38 H38A 108.9 . . ?
C37 C38 H38B 108.9 . . ?
C37 C38 C39 113.3(7) . . ?
H38A C38 H38B 107.7 . . ?
C39 C38 H38A 108.9 . . ?
C39 C38 H38B 108.9 . . ?
C38 C39 H39A 108.5 . . ?
C38 C39 H39B 108.5 . . ?
H39A C39 H39B 107.5 . . ?
C40 C39 C38 115.0(9) . . ?
C40 C39 H39A 108.5 . . ?
C40 C39 H39B 108.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
Br1 C12 C13 C14 2.5(9) . . . . ?
S1 N1 C8 C9 -176.0(5) . . . . ?
S1 N1 C8 C12 70.8(6) . . . . ?
S1 N1 C8 C15 -55.5(7) . . . . ?
S1 N1 C11 C10 -161.5(5) . . . . ?
O1 S1 N1 C8 -148.8(5) . . . . ?
O1 S1 N1 C11 33.6(6) . . . . ?
O1 S1 C6 C1 -42.6(6) . . . . ?
O1 S1 C6 C5 137.4(5) . . . . ?
O2 S1 N1 C8 -19.1(6) . . . . ?
O2 S1 N1 C11 163.3(5) . . . . ?
O2 S1 C6 C1 -172.6(5) . . . . ?
O2 S1 C6 C5 7.3(6) . . . . ?
N1 S1 C6 C1 71.4(6) . . . . ?
N1 S1 C6 C5 -108.6(5) . . . . ?
N1 C8 C9 C10 -23.2(7) . . . . ?
N1 C8 C12 Br1 -172.0(3) . . . . ?
N1 C8 C12 C13 12.6(8) . . . . ?
N1 C8 C15 C16 -57.3(7) . . . . ?
C1 C2 C3 C4 -0.9(10) . . . . ?
C1 C2 C3 C7 177.8(7) . . . . ?
C2 C1 C6 S1 -177.9(5) . . . . ?
C2 C1 C6 C5 2.1(10) . . . . ?
C2 C3 C4 C5 1.6(10) . . . . ?
C3 C4 C5 C6 -0.4(10) . . . . ?
C4 C5 C6 S1 178.6(5) . . . . ?
C4 C5 C6 C1 -1.4(9) . . . . ?
C6 S1 N1 C8 96.7(5) . . . . ?
C6 S1 N1 C11 -80.9(6) . . . . ?
C6 C1 C2 C3 -1.0(11) . . . . ?
C7 C3 C4 C5 -177.0(6) . . . . ?
C8 N1 C11 C10 20.6(8) . . . . ?
C8 C9 C10 C11 36.5(8) . . . . ?
C8 C12 C13 C14 177.8(6) . . . . ?
C8 C15 C16 C17 172.4(5) . . . . ?
C9 C8 C12 Br1 78.7(5) . . . . ?
C9 C8 C12 C13 -96.7(7) . . . . ?
C9 C8 C15 C16 56.6(7) . . . . ?
C9 C10 C11 N1 -34.5(8) . . . . ?
C11 N1 C8 C9 1.8(7) . . . . ?
C11 N1 C8 C12 -111.5(6) . . . . ?
C11 N1 C8 C15 122.3(6) . . . . ?
C12 C8 C9 C10 91.4(6) . . . . ?
C12 C8 C15 C16 178.4(5) . . . . ?
C15 C8 C9 C10 -143.8(6) . . . . ?
C15 C8 C12 Br1 -45.9(6) . . . . ?
C15 C8 C12 C13 138.8(6) . . . . ?
C15 C16 C17 C18 -176.7(6) . . . . ?
C16 C17 C18 C19 -173.2(6) . . . . ?
C17 C18 C19 C20 -64.0(9) . . . . ?
Br2 C32 C33 C34 -3.3(9) . . . . ?
S2 N3 C28 C29 175.7(5) . . . . ?
S2 N3 C28 C32 -70.1(6) . . . . ?
S2 N3 C28 C35 55.5(7) . . . . ?
S2 N3 C31 C30 163.6(6) . . . . ?
O3 S2 N3 C28 21.8(6) . . . . ?
O3 S2 N3 C31 -162.2(5) . . . . ?
O3 S2 C26 C21 168.3(5) . . . . ?
O3 S2 C26 C25 -12.3(5) . . . . ?
O4 S2 N3 C28 151.0(5) . . . . ?
O4 S2 N3 C31 -33.1(6) . . . . ?
O4 S2 C26 C21 38.9(6) . . . . ?
O4 S2 C26 C25 -141.8(5) . . . . ?
N3 S2 C26 C21 -75.0(5) . . . . ?
N3 S2 C26 C25 104.3(5) . . . . ?
N3 C28 C29 C30 21.0(8) . . . . ?
N3 C28 C32 Br2 172.0(3) . . . . ?
N3 C28 C32 C33 -13.8(8) . . . . ?
N3 C28 C35 C36 57.5(7) . . . . ?
C21 C22 C23 C24 0.7(11) . . . . ?
C21 C22 C23 C27 -176.4(7) . . . . ?
C22 C21 C26 S2 177.3(5) . . . . ?
C22 C21 C26 C25 -2.0(9) . . . . ?
C22 C23 C24 C25 -0.8(11) . . . . ?
C23 C24 C25 C26 -0.5(10) . . . . ?
C24 C25 C26 S2 -177.4(5) . . . . ?
C24 C25 C26 C21 2.0(9) . . . . ?
C26 S2 N3 C28 -94.4(5) . . . . ?
C26 S2 N3 C31 81.5(6) . . . . ?
C26 C21 C22 C23 0.7(10) . . . . ?
C27 C23 C24 C25 176.4(7) . . . . ?
C28 N3 C31 C30 -19.9(8) . . . . ?
C28 C29 C30 C31 -34.7(10) . . . . ?
C28 C32 C33 C34 -177.5(6) . . . . ?
C28 C35 C36 C37 -174.2(5) . . . . ?
C29 C28 C32 Br2 -78.6(5) . . . . ?
C29 C28 C32 C33 95.7(7) . . . . ?
C29 C28 C35 C36 -56.1(7) . . . . ?
C29 C30 C31 N3 33.3(9) . . . . ?
C31 N3 C28 C29 -0.6(7) . . . . ?
C31 N3 C28 C32 113.6(6) . . . . ?
C31 N3 C28 C35 -120.7(6) . . . . ?
C32 C28 C29 C30 -93.8(7) . . . . ?
C32 C28 C35 C36 -178.4(5) . . . . ?
C35 C28 C29 C30 141.7(7) . . . . ?
C35 C28 C32 Br2 45.9(6) . . . . ?
C35 C28 C32 C33 -139.8(6) . . . . ?
C35 C36 C37 C38 177.4(6) . . . . ?
C36 C37 C38 C39 175.9(7) . . . . ?
C37 C38 C39 C40 68.7(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
