# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_6622ygmre
_database_code_depnum_ccdc_archive 'CCDC 2347510'
loop_
_audit_author_name
_audit_author_address
'jian wang'
;Tsinghua University
China
;
_audit_update_record             
;
2024-10-30 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_audit_creation_date             2024-10-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C29 H32 Br N O7 S'
_chemical_formula_sum            'C29 H32 Br N O7 S'
_chemical_formula_weight         618.53
_chemical_absolute_configuration ad
_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'

_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'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'

_cell_length_a                   9.65444(8)
_cell_length_b                   11.52287(10)
_cell_length_c                   25.33694(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2818.65(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    64371
_cell_measurement_temperature    172.99(10)
_cell_measurement_theta_max      66.5410
_cell_measurement_theta_min      3.8200
_exptl_absorpt_coefficient_mu    3.079
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.78a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.144
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.084
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.1334
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            80404
_diffrn_reflns_theta_full        66.74
_diffrn_reflns_theta_max         66.74
_diffrn_reflns_theta_min         3.49
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.9851
_diffrn_measured_fraction_theta_max 0.9914
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      6.00  65.00   0.50    0.50    --   43.40  55.00 -30.00  118
  2  ω    -46.00  42.00   0.50    0.50    --   43.40  37.00  30.00  176
  3  ω    100.00 128.00   0.50    0.50    --   43.40  55.00 -90.00   56
  4  ω    -46.00  19.00   0.50    0.50    --   43.40  55.00 150.00  130
  5  ω    -45.00  17.00   0.50    0.50    --   43.40  55.00   0.00  124
  6  ω    -46.00   1.00   0.50    0.50    --   43.40  55.00 -30.00   94
  7  ω    -46.00  12.00   0.50    0.50    --   43.40  55.00-150.00  116
  8  ω    -45.00  13.00   0.50    0.50    --   43.40  55.00 -90.00  116
  9  ω    -46.00 132.00   0.50    0.50    --   43.40  55.00  60.00  356
 10  ω    -45.00 132.00   0.50    0.50    --   43.40  37.00 -90.00  354
 11  ω    -45.00  63.00   0.50    0.50    --   43.40  18.00-150.00  216
 12  ω     25.00 103.00   0.50    0.50    --   43.40  55.00 120.00  156
 13  ω    -46.00  21.00   0.50    0.50    --   43.40  55.00 120.00  134
 14  ω     61.00  88.00   0.50    0.50    --   90.00  41.00 -10.35   54
 15  ω      1.00  54.00   0.50    0.50    --   90.00  41.00 -10.35  106
 16  ω     64.00 169.00   0.50    0.50    --   90.00  55.00 100.12  210
 17  ω     72.00 121.00   0.50    0.50    --   90.00  50.00 -98.95   98
 18  ω      1.00  34.00   0.50    0.50    --   90.00  50.00 -98.95   66
 19  ω      1.00  26.00   0.50    0.50    --   90.00  55.00 100.12   50
 20  ω    137.00 162.00   0.50    0.50    --   90.00  55.00-148.12   50
 21  ω      1.00  27.00   0.50    0.50    --   90.00  53.00 -77.50   52
 22  ω    140.00 179.00   0.50    0.50    --   90.00  51.00 124.09   78
 23  ω     32.00 130.00   0.50    0.50    --   90.00  53.00 -77.50  196
 24  ω    135.00 179.00   0.50    0.50    --   90.00  53.00 -77.50   88
 25  ω      1.00  81.00   0.50    0.50    --   90.00  53.00 146.88  160
 26  ω    140.00 165.00   0.50    0.50    --   90.00  53.00 146.88   50
 27  ω      1.00  60.00   0.50    0.50    --   90.00  43.00  -5.58  118
 28  ω     69.00  95.00   0.50    0.50    --   90.00  43.00  -5.58   52
 29  ω      1.00  47.00   0.50    0.50    --   90.00  51.00  23.61   92
 30  ω     54.00  89.00   0.50    0.50    --   90.00  51.00  23.61   70
 31  ω     51.00 151.00   0.50    0.50    --   90.00  52.00-113.75  200
 32  ω     95.00 121.00   0.50    0.50    --   90.00  51.00 124.09   52
 33  ω      2.00  65.00   0.50    0.50    --   90.00  51.00 124.09  126
 34  ω      1.00  32.00   0.50    0.50    --   90.00  52.00-113.75   62
 35  ω    118.00 144.00   0.50    0.50    --   90.00  50.00-157.70   52
 36  ω      1.00  30.00   0.50    0.50    --   90.00  45.00 -78.31   58
 37  ω      1.00 179.00   0.50    0.50    --   90.00  52.00  -1.74  356
 38  ω     39.00 121.00   0.50    0.50    --   90.00  50.00  38.34  164
 39  ω    117.00 161.00   0.50    0.50    --   90.00  45.00 -78.31   88
 40  ω      3.00 119.00   0.50    0.50    --   90.00  53.00 153.85  232
 41  ω      1.00  26.00   0.50    0.50    --   90.00  51.00  13.27   50
 42  ω     68.00 120.00   0.50    0.50    --   90.00  51.00  13.27  104
 43  ω      1.00  51.00   0.50    0.50    --   90.00  51.00  30.43  100
 44  ω      1.00 172.00   0.50    0.50    --   90.00  55.00-129.65  342
 45  ω     46.00 156.00   0.50    0.50    --   90.00  55.00  66.54  220
 46  ω      2.00  28.00   0.50    0.50    --   90.00  50.00  38.34   52
 47  ω      1.00  34.00   0.50    0.50    --   90.00  46.00-180.00   66
 48  ω     53.00 126.00   0.50    0.50    --   90.00  46.00-180.00  146
 49  ω     80.00 105.00   0.50    0.50    --   90.00  55.00 -48.19   50
 50  ω      1.00  41.00   0.50    0.50    --   90.00  55.00  66.54   80
 51  ω      1.00  40.00   0.50    0.50    --   90.00  53.00  48.67   78
 52  ω     50.00 103.00   0.50    0.50    --   90.00  53.00  48.67  106
 53  ω    112.00 175.00   0.50    0.50    --   90.00  53.00  48.67  126
 54  ω      1.00  86.00   0.50    0.50    --   90.00  46.00  90.00  170
 55  ω      1.00  73.00   0.50    0.50    --   90.00  46.00 -60.00  144
 56  ω      2.00  37.00   0.50    0.50    --   90.00  28.00  90.00   70
 57  ω     56.00 178.00   0.50    0.50    --   90.00  28.00  90.00  244
 58  ω    141.00 166.00   0.50    0.50    --   90.00  55.00 -35.50   50
 59  ω     64.00 110.00   0.50    0.50    --   90.00  51.00-164.14   92
 60  ω      5.00  44.00   0.50    0.50    --   90.00  28.00 -90.00   78
 61  ω     51.00  81.00   0.50    0.50    --   90.00  28.00 -90.00   60
 62  ω    114.00 140.00   0.50    0.50    --   90.00  28.00 -90.00   52
 63  ω      7.00  61.00   0.50    0.50    --   90.00   9.00 120.00  108
 64  ω     81.00 125.00   0.50    0.50    --   90.00  18.00-150.00   88
 65  ω     65.00 102.00   0.50    0.50    --   90.00  55.00 -35.50   74
 66  ω      7.00  47.00   0.50    0.50    --   90.00  18.00-150.00   80
 67  ω    112.00 165.00   0.50    0.50    --   90.00   9.00 120.00  106
 68  ω      1.00  56.00   0.50    0.50    --   90.00  46.00 120.00  110
 69  ω    137.00 177.00   0.50    0.50    --   90.00  46.00 120.00   80
 70  ω      1.00  26.00   0.50    0.50    --   90.00  55.00 -35.50   50
 71  ω     39.00 128.00   0.50    0.50    --   90.00  46.00 -30.00  178
 72  ω      1.00  29.00   0.50    0.50    --   90.00  51.00-164.14   56
 73  ω      1.00  56.00   0.50    0.50    --   90.00  55.00 -48.19  110
 74  ω      1.00  56.00   0.50    0.50    --   90.00  50.00-157.70  110
 75  ω     54.00 105.00   0.50    0.50    --   90.00  55.00-148.12  102
 76  ω      1.00  33.00   0.50    0.50    --   90.00  55.00-148.12   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1087778000
_diffrn_orient_matrix_UB_12      0.0340030000
_diffrn_orient_matrix_UB_13      -0.0417250000
_diffrn_orient_matrix_UB_21      -0.0387773000
_diffrn_orient_matrix_UB_22      -0.1077487000
_diffrn_orient_matrix_UB_23      -0.0328034000
_diffrn_orient_matrix_UB_31      -0.1101447000
_diffrn_orient_matrix_UB_32      0.0715112000
_diffrn_orient_matrix_UB_33      -0.0296328000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4930
_reflns_number_total             4948
_reflns_odcompleteness_completeness 98.51
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.78a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.78a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.78a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.003(18)
_refine_ls_extinction_coef       0.0070(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         4948
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0447
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0783P)²+1.5320P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1204
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H24(0.053) H2(0.049) H7(0.042) H1A(0.059) H1B(0.059) H4A(0.053)
 H4B(0.053) H20(0.066) H27(0.049) H28(0.049) H25(0.055) H19(0.064) H10(0.044)
 H29A(0.075) H29B(0.075) H29C(0.075) H14A(0.053) H14B(0.053) H15A(0.052)
 H15B(0.052) H22A(0.076) H22B(0.076) H22C(0.076) H21(0.062) H12A(0.058)
 H12B(0.058) H16A(0.055) H16B(0.055) H17A(0.057) H17B(0.057) H13A(0.066)
 H13B(0.066)
 Fixed X: H24(-0.3884) H2(-0.7625) H7(-0.7331) H1A(-0.5038) H1B(-0.5179) H4A(-
 0.7356) H4B(-0.5965) H20(-1.2188) H27(-0.01) H28(-0.2283) H25(-0.1685) H19(-
 0.9772) H10(-0.3108) H29A(0.0984) H29B(0.145) H29C(0.0848) H14A(-0.6429) H14B(-
 0.6546) H15A(-0.4267) H15B(-0.4258) H22A(-0.9153) H22B(-0.9427) H22C(-0.8532)
 H21(-1.2007) H12A(-0.3648) H12B(-0.4149) H16A(-0.6132) H16B(-0.61) H17A(-
 0.3867) H17B(-0.3977) H13A(-0.4827) H13B(-0.6141)
 Fixed Y: H24(-1.0562) H2(-1.0447) H7(-0.8987) H1A(-0.9685) H1B(-0.99) H4A(-
 0.7426) H4B(-0.7984) H20(-0.8124) H27(-1.2635) H28(-1.3117) H25(-1.0041) H19(-
 0.7597) H10(-1.0569) H29A(-1.0153) H29B(-1.1456) H29C(-1.0903) H14A(-1.2179)
 H14B(-1.3413) H15A(-1.319) H15B(-1.1917) H22A(-0.9838) H22B(-1.0149) H22C(-
 0.9059) H21(-0.9701) H12A(-1.243) H12B(-1.3108) H16A(-1.1457) H16B(-1.2723)
 H17A(-1.2356) H17B(-1.1072) H13A(-1.4097) H13B(-1.3658)
 Fixed Z: H24(0.2907) H2(0.1877) H7(-0.03) H1A(0.1478) H1B(0.2088) H4A(0.1131)
 H4B(0.1335) H20(0.1229) H27(0.2297) H28(0.2005) H25(0.3157) H19(0.0953) H10(-
 0.0768) H29A(0.2784) H29B(0.2781) H29C(0.3298) H14A(-0.0273) H14B(-0.0022)
 H15A(0.0318) H15B(0.01) H22A(-0.0709) H22B(-0.1303) H22C(-0.1158) H21(0.1857)
 H12A(-0.0835) H12B(-0.1335) H16A(0.0661) H16B(0.0886) H17A(0.1233)
 H17B(0.1033) H13A(-0.0603) H13B(-0.0903)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br -0.23252(4) -0.90331(3) 0.005477(17) 0.05198(17) Uani 1 1 d . . .
S1 S -0.49776(10) -1.22013(9) 0.21791(4) 0.0455(2) Uani 1 1 d . . .
C6 C -0.5297(3) -0.9002(3) -0.01144(11) 0.0333(6) Uani 1 1 d . . .
O1 O -0.5145(3) -1.1612(2) -0.12283(9) 0.0452(6) Uani 1 1 d . . .
O2 O -0.6587(3) -0.8634(2) 0.06356(8) 0.0431(6) Uani 1 1 d . . .
O6 O -0.4984(3) -1.3373(2) 0.20059(12) 0.0569(7) Uani 1 1 d . . .
O4 O -0.7541(3) -1.0541(2) -0.10643(9) 0.0415(5) Uani 1 1 d . . .
C3 C -0.7644(4) -0.9036(3) 0.14556(11) 0.0399(7) Uani 1 1 d . . .
C24 C -0.3123(4) -1.0968(4) 0.27784(12) 0.0439(8) Uani 1 1 d . . .
H24 H -0.3884 -1.0562 0.2907 0.053 Uiso 1 1 calc R . .
C23 C -0.3307(4) -1.1892(3) 0.24271(13) 0.0389(7) Uani 1 1 d . . .
C2 C -0.7044(4) -0.9921(3) 0.17082(13) 0.0409(8) Uani 1 1 d . . .
H2 H -0.7625 -1.0447 0.1877 0.049 Uiso 1 1 calc R . .
O5 O -0.9905(3) -0.9640(2) 0.17525(9) 0.0461(6) Uani 1 1 d . . .
C7 C -0.6487(4) -0.9326(3) -0.03859(12) 0.0347(7) Uani 1 1 d . . .
H7 H -0.7331 -0.8987 -0.0300 0.042 Uiso 1 1 calc R . .
C18 C -0.9146(4) -0.8896(3) 0.14441(12) 0.0396(8) Uani 1 1 d . . .
C1 C -0.5514(5) -1.0142(3) 0.17437(16) 0.0496(9) Uani 1 1 d . . .
H1A H -0.5038 -0.9685 0.1478 0.059 Uiso 1 1 calc R . .
H1B H -0.5179 -0.9900 0.2088 0.059 Uiso 1 1 calc R . .
O3 O -0.4656(3) -0.7566(2) 0.05333(11) 0.0567(7) Uani 1 1 d . . .
C4 C -0.6835(4) -0.8144(3) 0.11584(12) 0.0442(9) Uani 1 1 d . . .
H4A H -0.7356 -0.7426 0.1131 0.053 Uiso 1 1 calc R . .
H4B H -0.5965 -0.7984 0.1335 0.053 Uiso 1 1 calc R . .
C8 C -0.6425(4) -1.0155(3) -0.07844(12) 0.0346(7) Uani 1 1 d . . .
C20 C -1.1373(5) -0.8473(4) 0.13438(16) 0.0552(10) Uani 1 1 d . . .
H20 H -1.2188 -0.8124 0.1229 0.066 Uiso 1 1 calc R . .
C27 C -0.0858(4) -1.2208(3) 0.24124(13) 0.0410(8) Uani 1 1 d . . .
H27 H -0.0100 -1.2635 0.2297 0.049 Uiso 1 1 calc R . .
C28 C -0.2165(4) -1.2508(3) 0.22419(13) 0.0408(8) Uani 1 1 d . . .
H28 H -0.2283 -1.3117 0.2005 0.049 Uiso 1 1 calc R . .
N1 N -0.5196(3) -1.1391(3) 0.16630(12) 0.0451(7) Uani 1 1 d . . .
C25 C -0.1806(4) -1.0667(4) 0.29308(13) 0.0456(9) Uani 1 1 d . . .
H25 H -0.1685 -1.0041 0.3157 0.055 Uiso 1 1 calc R . .
C19 C -1.0019(5) -0.8180(4) 0.11890(15) 0.0535(10) Uani 1 1 d . . .
H19 H -0.9772 -0.7597 0.0953 0.064 Uiso 1 1 calc R . .
C9 C -0.5165(4) -1.0704(3) -0.08904(11) 0.0363(7) Uani 1 1 d . . .
O7 O -0.5959(3) -1.1811(3) 0.25630(13) 0.0612(8) Uani 1 1 d . . .
C10 C -0.3964(4) -1.0284(3) -0.06610(12) 0.0363(7) Uani 1 1 d . . .
H10 H -0.3108 -1.0569 -0.0768 0.044 Uiso 1 1 calc R . .
C29 C 0.0789(4) -1.0914(4) 0.29198(14) 0.0502(9) Uani 1 1 d . . .
H29A H 0.0984 -1.0153 0.2784 0.075 Uiso 1 1 calc R . .
H29B H 0.1450 -1.1456 0.2781 0.075 Uiso 1 1 calc R . .
H29C H 0.0848 -1.0903 0.3298 0.075 Uiso 1 1 calc R . .
C26 C -0.0648(4) -1.1273(3) 0.27563(11) 0.0401(8) Uani 1 1 d . . .
C14 C -0.5904(4) -1.2867(3) -0.01804(14) 0.0441(8) Uani 1 1 d . . .
H14A H -0.6429 -1.2179 -0.0273 0.053 Uiso 1 1 calc R . .
H14B H -0.6546 -1.3413 -0.0022 0.053 Uiso 1 1 calc R . .
C5 C -0.5443(4) -0.8291(3) 0.03788(12) 0.0382(7) Uani 1 1 d . . .
C11 C -0.4032(4) -0.9437(3) -0.02701(12) 0.0352(7) Uani 1 1 d . . .
C15 C -0.4848(4) -1.2526(3) 0.02384(15) 0.0433(8) Uani 1 1 d . . .
H15A H -0.4267 -1.3190 0.0318 0.052 Uiso 1 1 calc R . .
H15B H -0.4258 -1.1917 0.0100 0.052 Uiso 1 1 calc R . .
C22 C -0.8764(4) -0.9839(4) -0.10581(17) 0.0506(9) Uani 1 1 d . . .
H22A H -0.9153 -0.9838 -0.0709 0.076 Uiso 1 1 calc R . .
H22B H -0.9427 -1.0149 -0.1303 0.076 Uiso 1 1 calc R . .
H22C H -0.8532 -0.9059 -0.1158 0.076 Uiso 1 1 calc R . .
C21 C -1.1266(4) -0.9345(4) 0.16870(15) 0.0516(9) Uani 1 1 d . . .
H21 H -1.2007 -0.9701 0.1857 0.062 Uiso 1 1 calc R . .
C12 C -0.4461(4) -1.2656(4) -0.10351(15) 0.0481(9) Uani 1 1 d . . .
H12A H -0.3648 -1.2430 -0.0835 0.058 Uiso 1 1 calc R . .
H12B H -0.4149 -1.3108 -0.1335 0.058 Uiso 1 1 calc R . .
C16 C -0.5528(4) -1.2104(4) 0.07443(15) 0.0462(8) Uani 1 1 d . . .
H16A H -0.6132 -1.1457 0.0661 0.055 Uiso 1 1 calc R . .
H16B H -0.6100 -1.2723 0.0886 0.055 Uiso 1 1 calc R . .
C17 C -0.4508(4) -1.1726(4) 0.11638(14) 0.0478(9) Uani 1 1 d . . .
H17A H -0.3867 -1.2356 0.1233 0.057 Uiso 1 1 calc R . .
H17B H -0.3977 -1.1072 0.1033 0.057 Uiso 1 1 calc R . .
C13 C -0.5353(5) -1.3408(4) -0.06947(16) 0.0552(10) Uani 1 1 d . . .
H13A H -0.4827 -1.4097 -0.0603 0.066 Uiso 1 1 calc R . .
H13B H -0.6141 -1.3658 -0.0903 0.066 Uiso 1 1 calc R . .


_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 C11 1.900(3) . ?
S1 O6 1.420(3) . ?
S1 C23 1.767(4) . ?
S1 N1 1.621(3) . ?
S1 O7 1.431(3) . ?
C6 C7 1.390(5) . ?
C6 C5 1.500(4) . ?
C6 C11 1.378(5) . ?
O1 C9 1.352(4) . ?
O1 C12 1.457(5) . ?
O2 C4 1.460(4) . ?
O2 C5 1.341(4) . ?
O4 C8 1.364(4) . ?
O4 C22 1.431(5) . ?
C3 C2 1.337(5) . ?
C3 C18 1.459(5) . ?
C3 C4 1.495(5) . ?
C24 C23 1.400(5) . ?
C24 C25 1.373(6) . ?
C23 C28 1.392(5) . ?
C2 C1 1.501(6) . ?
O5 C18 1.372(4) . ?
O5 C21 1.367(5) . ?
C7 C8 1.391(4) . ?
C18 C19 1.345(5) . ?
C1 N1 1.485(5) . ?
O3 C5 1.195(4) . ?
C8 C9 1.397(5) . ?
C20 C19 1.406(7) . ?
C20 C21 1.333(6) . ?
C27 C28 1.378(5) . ?
C27 C26 1.400(5) . ?
N1 C17 1.480(5) . ?
C25 C26 1.390(5) . ?
C9 C10 1.384(5) . ?
C10 C11 1.392(5) . ?
C29 C26 1.506(5) . ?
C14 C15 1.523(5) . ?
C14 C13 1.539(5) . ?
C15 C16 1.520(5) . ?
C12 C13 1.496(6) . ?
C16 C17 1.513(5) . ?

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
O6 S1 C23 107.76(18) . . ?
O6 S1 N1 107.36(18) . . ?
O6 S1 O7 120.4(2) . . ?
N1 S1 C23 106.84(16) . . ?
O7 S1 C23 107.43(18) . . ?
O7 S1 N1 106.32(19) . . ?
C7 C6 C5 118.8(3) . . ?
C11 C6 C7 119.5(3) . . ?
C11 C6 C5 121.4(3) . . ?
C9 O1 C12 115.6(3) . . ?
C5 O2 C4 117.5(3) . . ?
C8 O4 C22 117.5(3) . . ?
C2 C3 C18 121.7(3) . . ?
C2 C3 C4 122.6(4) . . ?
C18 C3 C4 115.7(3) . . ?
C25 C24 C23 119.2(3) . . ?
C24 C23 S1 119.7(3) . . ?
C28 C23 S1 120.0(3) . . ?
C28 C23 C24 120.1(3) . . ?
C3 C2 C1 125.8(4) . . ?
C21 O5 C18 106.7(3) . . ?
C6 C7 C8 120.5(3) . . ?
O5 C18 C3 116.7(3) . . ?
C19 C18 C3 134.4(4) . . ?
C19 C18 O5 108.8(4) . . ?
N1 C1 C2 111.0(3) . . ?
O2 C4 C3 106.1(3) . . ?
O4 C8 C7 124.5(3) . . ?
O4 C8 C9 116.1(3) . . ?
C7 C8 C9 119.2(3) . . ?
C21 C20 C19 106.9(4) . . ?
C28 C27 C26 121.4(3) . . ?
C27 C28 C23 119.4(3) . . ?
C1 N1 S1 118.3(3) . . ?
C17 N1 S1 118.7(3) . . ?
C17 N1 C1 117.6(3) . . ?
C24 C25 C26 121.9(3) . . ?
C18 C19 C20 107.5(4) . . ?
O1 C9 C8 119.0(3) . . ?
O1 C9 C10 121.6(3) . . ?
C10 C9 C8 119.4(3) . . ?
C9 C10 C11 120.2(3) . . ?
C27 C26 C29 121.1(3) . . ?
C25 C26 C27 117.9(3) . . ?
C25 C26 C29 121.0(3) . . ?
C15 C14 C13 117.6(3) . . ?
O2 C5 C6 108.7(3) . . ?
O3 C5 C6 126.5(3) . . ?
O3 C5 O2 124.8(3) . . ?
C6 C11 Br1 123.7(2) . . ?
C6 C11 C10 120.1(3) . . ?
C10 C11 Br1 116.0(3) . . ?
C16 C15 C14 112.4(3) . . ?
C20 C21 O5 110.0(4) . . ?
O1 C12 C13 114.3(3) . . ?
C17 C16 C15 113.8(3) . . ?
N1 C17 C16 112.5(3) . . ?
C12 C13 C14 116.9(3) . . ?

_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 4.065
_oxdiff_exptl_absorpt_empirical_full_min 0.152
