# 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_exp_4852
_database_code_depnum_ccdc_archive 'CCDC 2203937'
loop_
_audit_author_name
_audit_author_address
'Long-Wu Ye'
;Xiamen University
China
;
_audit_update_record             
;
2022-08-29 deposited with the CCDC.	2022-11-23 downloaded from the CCDC.
;
_audit_creation_date             2021-06-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C41 H34 Br N O5 S'
_chemical_formula_sum            'C41 H34 Br N O5 S'
_chemical_formula_weight         732.66
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables 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 -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.76490(10)
_cell_length_b                   12.8932(2)
_cell_length_c                   14.54110(10)
_cell_angle_alpha                73.8680(10)
_cell_angle_beta                 88.4370(10)
_cell_angle_gamma                78.6310(10)
_cell_volume                     1723.41(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14378
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      74.9010
_cell_measurement_theta_min      3.6310
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.573
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.80a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21400
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.943
_diffrn_reflns_theta_min         3.165
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -38.00  32.00   0.50    0.05    --   42.85 -26.00 -79.00  140
  2  ω     32.00  67.00   0.50    0.05    --   42.85 -57.00  30.00   70
  3  ω     80.00 108.00   0.50    0.05    --   42.85  26.00  84.00   56
  4  ω     79.00 178.00   0.50    0.05    --  108.71  26.00  84.00  198
  5  ω    142.00 177.00   0.50    0.05    --  108.71  45.00 150.00   70
  6  ω    140.00 166.00   0.50    0.05    --  108.71 125.00  30.00   52
  7  ω     93.00 131.00   0.50    0.05    --  108.71 125.00  30.00   76
  8  ω     85.00 132.00   0.50    0.05    --  108.71  45.00 150.00   94
  9  ω     54.00 177.00   0.50    0.05    --  108.71  15.00  30.00  246
 10  ω     78.00 103.00   0.50    0.05    --  108.71 -94.00  60.00   50
 11  ω     83.00 108.00   0.50    0.05    --  108.71 -94.00  90.00   50
 12  ω     62.00 105.00   0.50    0.05    --  108.71 -94.00  30.00   86
 13  ω     82.00 116.00   0.50    0.05    --  108.71-125.00 -30.00   68
 14  ω     75.00 111.00   0.50    0.05    --  108.71-125.00 -60.00   72
 15  ω     80.00 114.00   0.50    0.05    --  108.71-125.00-120.00   68
 16  ω     81.00 115.00   0.50    0.05    --  108.71-125.00-180.00   68
 17  ω     56.00 108.00   0.50    0.05    --  108.71 -94.00 -60.00  104
 18  ω     44.00  69.00   0.50    0.05    --  108.71-125.00-120.00   50
 19  ω     39.00  72.00   0.50    0.05    --  108.71-125.00-180.00   66
 20  ω     36.00  69.00   0.50    0.05    --  108.71 -77.00-150.00   66
 21  ω     43.00  69.00   0.50    0.05    --  108.71 -61.00-150.00   52
 22  ω     34.00  84.00   0.50    0.05    --  108.71 -94.00-180.00  100
 23  ω     38.00  69.00   0.50    0.05    --  108.71 -61.00 -60.00   62
 24  ω     44.00 103.00   0.50    0.05    --  108.71 -94.00   0.00  118
 25  ω     39.00  64.00   0.50    0.05    --  108.71 -94.00  60.00   50
 26  ω     38.00  69.00   0.50    0.05    --  108.71 -61.00  60.00   62
 27  ω     34.00  59.00   0.50    0.05    --  108.71 -94.00  30.00   50
 28  ω     36.00  75.00   0.50    0.05    --  108.71-125.00 -30.00   78
 29  ω     41.00  70.00   0.50    0.05    --  108.71-125.00 -60.00   58
 30  ω     34.00  65.00   0.50    0.05    --  108.71 -61.00  90.00   62
 31  ω     35.00  62.00   0.50    0.05    --  108.71 -61.00 120.00   54
 32  ω     36.00  65.00   0.50    0.05    --  108.71 -94.00  90.00   58
 33  ω     32.00  99.00   0.50    0.05    --   42.85-125.00 150.00  134
 34  ω     13.00  71.00   0.50    0.05    --   42.85  26.00  84.00  116
 35  ω      8.00  37.00   0.50    0.05    --  -42.85  26.00  84.00   58
 36  ω    -31.00  -4.00   0.50    0.05    --  -42.85  26.00  84.00   54
 37  ω    -50.00 -13.00   0.50    0.05    --  -90.25  45.00 -60.00   74
 38  ω    -48.00 -19.00   0.50    0.05    --  -90.25  77.00-120.00   58
 39  ω    -47.00 -22.00   0.50    0.05    --  -90.25  45.00-150.00   50
 40  ω    -49.00 -13.00   0.50    0.05    --  -90.25  45.00-120.00   72
 41  ω    -44.00 -13.00   0.50    0.05    --  -42.85 -26.00 -79.00   62
 42  ω    -30.00  14.00   0.50    0.05    --   42.85 -57.00  30.00   88
 43  ω    -82.00 -47.00   0.50    0.05    --  -42.85 -57.00 120.00   70
 44  ω   -118.00 -93.00   0.50    0.05    --  -42.85-125.00  90.00   50
 45  ω   -122.00 -49.00   0.50    0.05    --  -42.85 -26.00 -79.00  146
 46  ω     95.00 121.00   0.50    0.05    --  108.71  15.00-180.00   52
 47  ω    130.00 157.00   0.50    0.05    --  108.71  15.00-180.00   54
 48  ω    -87.00 -35.00   0.50    0.05    --  -90.25 125.00 -30.00  104
 49  ω   -101.00 -61.00   0.50    0.05    --  -90.25  77.00-120.00   80
 50  ω   -166.00-103.00   0.50    0.05    --  -90.25 -26.00 -79.00  126
 51  ω   -173.00 -48.00   0.50    0.05    --  -90.25 -15.00 150.00  250
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1443319000
_diffrn_orient_matrix_UB_12      0.0403424000
_diffrn_orient_matrix_UB_13      0.0370985000
_diffrn_orient_matrix_UB_21      0.0444555000
_diffrn_orient_matrix_UB_22      0.1076462000
_diffrn_orient_matrix_UB_23      0.0017659000
_diffrn_orient_matrix_UB_31      -0.0557721000
_diffrn_orient_matrix_UB_32      0.0536968000
_diffrn_orient_matrix_UB_33      -0.1038959000
_diffrn_oxdiff_digest_frames     
;
01916ae719f666a8bfdf38ea918e882af604252918c
;
_diffrn_oxdiff_digest_hkl        
;
01f7c75a9638bc8ef4b7414b9644bed4b0f373
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6634
_reflns_number_total             6843
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_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         0.420
_refine_diff_density_min         -1.444
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         6843
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0630P)²+1.0880P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1083
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C25(H25),
  C30(H30), C32(H32), C35(H35), C36(H36), C39(H39), C40(H40)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C26(H26A,H26B,H26C), C33(H33A,H33B,H33C), C38(H38A,H38B,
 H38C)
;
_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 0.28750(2) 1.14506(2) -0.04957(2) 0.02046(9) Uani 1 1 d . . . . .
S1 S 0.18746(5) 0.79400(4) 0.62591(3) 0.01002(11) Uani 1 1 d . . . . .
O1 O 0.11530(15) 0.90394(11) 0.61933(10) 0.0152(3) Uani 1 1 d . . . . .
O2 O 0.12713(14) 0.70142(11) 0.67238(9) 0.0144(3) Uani 1 1 d . . . . .
O3 O 0.22458(13) 0.68653(11) 0.24104(9) 0.0097(3) Uani 1 1 d . . . . .
O4 O 0.44913(13) 0.64435(11) 0.30081(9) 0.0101(3) Uani 1 1 d . . . . .
O5 O 0.26065(15) 0.20611(11) 0.52453(11) 0.0177(3) Uani 1 1 d . . . . .
N1 N 0.20785(16) 0.78981(13) 0.51234(11) 0.0096(3) Uani 1 1 d . . . . .
C1 C 0.1301(2) 0.78383(18) -0.11088(14) 0.0209(4) Uani 1 1 d . . . . .
H1 H 0.0892 0.8063 -0.1720 0.025 Uiso 1 1 calc R . . . .
C2 C 0.2599(2) 0.80678(18) -0.09658(15) 0.0206(4) Uani 1 1 d . . . . .
H2 H 0.3049 0.8456 -0.1481 0.025 Uiso 1 1 calc R . . . .
C3 C 0.3224(2) 0.77210(16) -0.00592(14) 0.0155(4) Uani 1 1 d . . . . .
H3 H 0.4089 0.7881 0.0034 0.019 Uiso 1 1 calc R . . . .
C4 C 0.2551(2) 0.71272(15) 0.07191(13) 0.0113(4) Uani 1 1 d . . . . .
C5 C 0.1236(2) 0.69258(16) 0.05705(14) 0.0146(4) Uani 1 1 d . . . . .
H5 H 0.0770 0.6555 0.1085 0.017 Uiso 1 1 calc R . . . .
C6 C 0.0616(2) 0.72747(18) -0.03399(15) 0.0192(4) Uani 1 1 d . . . . .
H6 H -0.0258 0.7131 -0.0434 0.023 Uiso 1 1 calc R . . . .
C7 C 0.31792(19) 0.67836(15) 0.16823(13) 0.0099(3) Uani 1 1 d . . . . .
C8 C 0.44947(19) 0.64769(15) 0.20375(13) 0.0097(3) Uani 1 1 d . . . . .
C9 C 0.58552(19) 0.61049(15) 0.16712(13) 0.0112(4) Uani 1 1 d . . . . .
C10 C 0.5974(2) 0.57751(16) 0.08238(14) 0.0139(4) Uani 1 1 d . . . . .
H10 H 0.5179 0.5852 0.0454 0.017 Uiso 1 1 calc R . . . .
C11 C 0.7067(2) 0.59807(16) 0.22147(14) 0.0140(4) Uani 1 1 d . . . . .
H11 H 0.7005 0.6194 0.2778 0.017 Uiso 1 1 calc R . . . .
C12 C 0.8362(2) 0.55410(18) 0.19181(16) 0.0193(4) Uani 1 1 d . . . . .
H12 H 0.9162 0.5465 0.2283 0.023 Uiso 1 1 calc R . . . .
C13 C 0.8474(2) 0.52137(18) 0.10826(16) 0.0196(4) Uani 1 1 d . . . . .
H13 H 0.9342 0.4916 0.0889 0.023 Uiso 1 1 calc R . . . .
C14 C 0.7269(2) 0.53365(17) 0.05369(15) 0.0181(4) Uani 1 1 d . . . . .
H14 H 0.7337 0.5121 -0.0025 0.022 Uiso 1 1 calc R . . . .
C15 C 0.30715(18) 0.64390(15) 0.32927(12) 0.0087(3) Uani 1 1 d . . . . .
C16 C 0.1319(2) 0.17072(18) 0.52361(17) 0.0215(4) Uani 1 1 d . . . . .
H16A H 0.1026 0.1812 0.4586 0.032 Uiso 1 1 calc GR . . . .
H16B H 0.0622 0.2130 0.5537 0.032 Uiso 1 1 calc GR . . . .
H16C H 0.1439 0.0941 0.5579 0.032 Uiso 1 1 calc GR . . . .
C17 C 0.1471(2) 0.38964(17) 0.42932(15) 0.0168(4) Uani 1 1 d . . . . .
H17 H 0.0606 0.3697 0.4298 0.020 Uiso 1 1 calc R . . . .
C18 C 0.1624(2) 0.49645(16) 0.38166(14) 0.0141(4) Uani 1 1 d . . . . .
H18 H 0.0852 0.5480 0.3511 0.017 Uiso 1 1 calc R . . . .
C19 C 0.29141(19) 0.52686(15) 0.37923(12) 0.0089(3) Uani 1 1 d . . . . .
C20 C 0.40556(19) 0.44964(16) 0.42683(13) 0.0119(4) Uani 1 1 d . . . . .
H20 H 0.4924 0.4692 0.4257 0.014 Uiso 1 1 calc R . . . .
C21 C 0.3912(2) 0.34373(16) 0.47604(14) 0.0133(4) Uani 1 1 d . . . . .
H21 H 0.4677 0.2932 0.5089 0.016 Uiso 1 1 calc R . . . .
C22 C 0.24124(18) 0.69343(15) 0.48463(13) 0.0088(3) Uani 1 1 d . . . . .
H22 H 0.2457 0.6223 0.5240 0.011 Uiso 1 1 calc R . . . .
C23 C 0.26631(18) 0.72234(15) 0.38893(13) 0.0091(3) Uani 1 1 d . . . . .
C24 C 0.24913(19) 0.84066(15) 0.35565(13) 0.0103(3) Uani 1 1 d . . . . .
C25 C 0.2138(2) 0.87953(15) 0.43337(13) 0.0115(4) Uani 1 1 d . . . . .
H25 H 0.1967 0.9530 0.4335 0.014 Uiso 1 1 calc R . . . .
C26 C 0.0027(2) 0.91735(17) 0.22586(14) 0.0160(4) Uani 1 1 d . . . . .
H26A H 0.0147 0.8389 0.2511 0.024 Uiso 1 1 calc GR . . . .
H26B H -0.0619 0.9421 0.1720 0.024 Uiso 1 1 calc GR . . . .
H26C H -0.0330 0.9519 0.2745 0.024 Uiso 1 1 calc GR . . . .
C27 C 0.1416(2) 0.94742(15) 0.19431(13) 0.0115(4) Uani 1 1 d . . . . .
C28 C 0.2605(2) 0.91011(15) 0.25616(13) 0.0108(4) Uani 1 1 d . . . . .
C29 C 0.3893(2) 0.93842(15) 0.22485(14) 0.0128(4) Uani 1 1 d . . . . .
C30 C 0.1523(2) 1.01452(16) 0.10211(14) 0.0133(4) Uani 1 1 d . . . . .
H30 H 0.0752 1.0384 0.0600 0.016 Uiso 1 1 calc R . . . .
C31 C 0.2782(2) 1.04538(15) 0.07358(13) 0.0142(4) Uani 1 1 d . . . . .
C32 C 0.3963(2) 1.00841(16) 0.13287(14) 0.0145(4) Uani 1 1 d . . . . .
H32 H 0.4798 1.0299 0.1118 0.017 Uiso 1 1 calc R . . . .
C33 C 0.5197(2) 0.89431(17) 0.28764(15) 0.0164(4) Uani 1 1 d . . . . .
H33A H 0.5014 0.9076 0.3490 0.025 Uiso 1 1 calc GR . . . .
H33B H 0.5931 0.9307 0.2582 0.025 Uiso 1 1 calc GR . . . .
H33C H 0.5477 0.8166 0.2958 0.025 Uiso 1 1 calc GR . . . .
C34 C 0.3576(2) 0.77420(16) 0.67181(13) 0.0123(4) Uani 1 1 d . . . . .
C35 C 0.4141(2) 0.67449(17) 0.73689(14) 0.0166(4) Uani 1 1 d . . . . .
H35 H 0.3632 0.6186 0.7554 0.020 Uiso 1 1 calc R . . . .
C36 C 0.5485(2) 0.65990(18) 0.77387(15) 0.0194(4) Uani 1 1 d . . . . .
H36 H 0.5874 0.5935 0.8177 0.023 Uiso 1 1 calc R . . . .
C37 C 0.6261(2) 0.74270(19) 0.74671(15) 0.0195(4) Uani 1 1 d . . . . .
C38 C 0.7715(2) 0.7267(2) 0.78761(18) 0.0297(5) Uani 1 1 d . . . . .
H38A H 0.7735 0.6911 0.8551 0.045 Uiso 1 1 calc GR . . . .
H38B H 0.7974 0.7971 0.7772 0.045 Uiso 1 1 calc GR . . . .
H38C H 0.8361 0.6819 0.7566 0.045 Uiso 1 1 calc GR . . . .
C39 C 0.5661(2) 0.84193(18) 0.68059(16) 0.0196(4) Uani 1 1 d . . . . .
H39 H 0.6172 0.8977 0.6614 0.024 Uiso 1 1 calc R . . . .
C40 C 0.4326(2) 0.85873(17) 0.64320(14) 0.0164(4) Uani 1 1 d . . . . .
H40 H 0.3933 0.9253 0.5997 0.020 Uiso 1 1 calc R . . . .
C41 C 0.2624(2) 0.31311(16) 0.47617(14) 0.0128(4) 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
Br1 C31 1.9039(19) . ?
S1 O1 1.4316(14) . ?
S1 O2 1.4268(14) . ?
S1 N1 1.6726(15) . ?
S1 C34 1.7518(19) . ?
O3 C7 1.391(2) . ?
O3 C15 1.445(2) . ?
O4 C8 1.400(2) . ?
O4 C15 1.437(2) . ?
O5 C16 1.421(2) . ?
O5 C41 1.367(2) . ?
N1 C22 1.387(2) . ?
N1 C25 1.394(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.390(3) . ?
C1 C6 1.387(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.385(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.406(3) . ?
C4 C5 1.392(3) . ?
C4 C7 1.459(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.388(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.340(3) . ?
C8 C9 1.460(3) . ?
C9 C10 1.406(3) . ?
C9 C11 1.398(3) . ?
C10 H10 0.9300 . ?
C10 C14 1.383(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.390(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.388(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.395(3) . ?
C14 H14 0.9300 . ?
C15 C19 1.518(2) . ?
C15 C23 1.498(2) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17 0.9300 . ?
C17 C18 1.394(3) . ?
C17 C41 1.391(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.388(3) . ?
C19 C20 1.391(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.387(3) . ?
C21 H21 0.9300 . ?
C21 C41 1.390(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.366(3) . ?
C23 C24 1.443(2) . ?
C24 C25 1.368(3) . ?
C24 C28 1.489(2) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26 C27 1.508(3) . ?
C27 C28 1.409(3) . ?
C27 C30 1.393(3) . ?
C28 C29 1.407(3) . ?
C29 C32 1.399(3) . ?
C29 C33 1.506(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.385(3) . ?
C31 C32 1.381(3) . ?
C32 H32 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.388(3) . ?
C34 C40 1.394(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.390(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.392(3) . ?
C37 C38 1.508(3) . ?
C37 C39 1.399(3) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39 0.9300 . ?
C39 C40 1.380(3) . ?
C40 H40 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
O1 S1 N1 104.84(8) . . ?
O1 S1 C34 109.67(9) . . ?
O2 S1 O1 121.06(9) . . ?
O2 S1 N1 105.59(8) . . ?
O2 S1 C34 109.48(9) . . ?
N1 S1 C34 104.82(8) . . ?
C7 O3 C15 105.83(13) . . ?
C8 O4 C15 105.58(13) . . ?
C41 O5 C16 116.86(15) . . ?
C22 N1 S1 124.22(13) . . ?
C22 N1 C25 109.31(15) . . ?
C25 N1 S1 125.90(13) . . ?
C2 C1 H1 120.0 . . ?
C6 C1 H1 120.0 . . ?
C6 C1 C2 120.05(19) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.3(2) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 119.99(19) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C7 120.54(17) . . ?
C5 C4 C3 119.17(18) . . ?
C5 C4 C7 120.19(17) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.54(19) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 120.0(2) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
O3 C7 C4 115.16(15) . . ?
C8 C7 O3 110.24(15) . . ?
C8 C7 C4 134.37(17) . . ?
O4 C8 C9 115.41(15) . . ?
C7 C8 O4 109.28(15) . . ?
C7 C8 C9 135.11(17) . . ?
C10 C9 C8 121.53(17) . . ?
C11 C9 C8 119.45(17) . . ?
C11 C9 C10 118.78(17) . . ?
C9 C10 H10 119.8 . . ?
C14 C10 C9 120.32(18) . . ?
C14 C10 H10 119.8 . . ?
C9 C11 H11 119.8 . . ?
C12 C11 C9 120.37(18) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.64(19) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.25(19) . . ?
C14 C13 H13 120.4 . . ?
C10 C14 C13 120.64(19) . . ?
C10 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
O3 C15 C19 110.72(14) . . ?
O3 C15 C23 108.10(14) . . ?
O4 C15 O3 105.05(13) . . ?
O4 C15 C19 109.58(14) . . ?
O4 C15 C23 109.20(14) . . ?
C23 C15 C19 113.80(15) . . ?
O5 C16 H16A 109.5 . . ?
O5 C16 H16B 109.5 . . ?
O5 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 H17 120.3 . . ?
C41 C17 H17 120.3 . . ?
C41 C17 C18 119.44(18) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.89(17) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C15 120.79(16) . . ?
C18 C19 C20 119.01(17) . . ?
C20 C19 C15 120.15(16) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.70(17) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C41 119.94(17) . . ?
C41 C21 H21 120.0 . . ?
N1 C22 H22 126.3 . . ?
C23 C22 N1 107.36(15) . . ?
C23 C22 H22 126.3 . . ?
C22 C23 C15 125.53(16) . . ?
C22 C23 C24 108.49(16) . . ?
C24 C23 C15 125.97(16) . . ?
C23 C24 C28 127.98(16) . . ?
C25 C24 C23 106.67(16) . . ?
C25 C24 C28 125.31(17) . . ?
N1 C25 H25 125.9 . . ?
C24 C25 N1 108.17(16) . . ?
C24 C25 H25 125.9 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
C28 C27 C26 121.57(17) . . ?
C30 C27 C26 119.21(17) . . ?
C30 C27 C28 119.22(17) . . ?
C27 C28 C24 119.55(16) . . ?
C29 C28 C24 119.88(16) . . ?
C29 C28 C27 120.57(17) . . ?
C28 C29 C33 121.56(17) . . ?
C32 C29 C28 119.05(17) . . ?
C32 C29 C33 119.39(17) . . ?
C27 C30 H30 120.2 . . ?
C31 C30 C27 119.58(18) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 Br1 118.97(15) . . ?
C32 C31 Br1 119.08(15) . . ?
C32 C31 C30 121.93(17) . . ?
C29 C32 H32 120.2 . . ?
C31 C32 C29 119.57(18) . . ?
C31 C32 H32 120.2 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 S1 118.92(15) . . ?
C35 C34 C40 121.46(18) . . ?
C40 C34 S1 119.62(15) . . ?
C34 C35 H35 120.7 . . ?
C34 C35 C36 118.58(19) . . ?
C36 C35 H35 120.7 . . ?
C35 C36 H36 119.3 . . ?
C35 C36 C37 121.35(19) . . ?
C37 C36 H36 119.3 . . ?
C36 C37 C38 121.1(2) . . ?
C36 C37 C39 118.53(19) . . ?
C39 C37 C38 120.4(2) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39 119.4 . . ?
C40 C39 C37 121.3(2) . . ?
C40 C39 H39 119.4 . . ?
C34 C40 H40 120.6 . . ?
C39 C40 C34 118.82(19) . . ?
C39 C40 H40 120.6 . . ?
O5 C41 C17 124.79(17) . . ?
O5 C41 C21 115.21(17) . . ?
C21 C41 C17 119.99(18) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.402
_oxdiff_exptl_absorpt_empirical_full_min 0.707
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane and ethyl acetate'
