# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_lq-0411
_database_code_depnum_ccdc_archive 'CCDC 1848144'
_audit_update_record             
;
2018-06-07 deposited with the CCDC.
2018-10-12 downloaded from the CCDC.
;
_audit_creation_date             2018-04-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H20 Br N O4 S'
_chemical_formula_sum            'C29 H20 Br N O4 S'
_chemical_formula_weight         558.43
_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                   9.8247(5)
_cell_length_b                   11.5260(6)
_cell_length_c                   11.6543(5)
_cell_angle_alpha                86.407(4)
_cell_angle_beta                 74.525(4)
_cell_angle_gamma                72.819(5)
_cell_volume                     1214.94(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6461
_cell_measurement_temperature    266(10)
_cell_measurement_theta_max      72.3080
_cell_measurement_theta_min      3.9880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.421
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_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    1.526
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13326
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.801
_diffrn_reflns_theta_min         4.880
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      266(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -31.00   53.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0421  -57.0000   30.0000 84

#__ type_ start__ end____ width___ exp.time_
  2 omega    7.00  107.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0421   19.0000  -30.0000 100

#__ type_ start__ end____ width___ exp.time_
  3 omega    1.00   75.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0421  -99.0000  -30.0000 74

#__ type_ start__ end____ width___ exp.time_
  4 omega    9.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0421   77.0000 -120.0000 95

#__ type_ start__ end____ width___ exp.time_
  5 omega   19.00  103.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0421   57.0000  150.0000 84

#__ type_ start__ end____ width___ exp.time_
  6 omega   23.00   89.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0421 -125.0000  150.0000 66

#__ type_ start__ end____ width___ exp.time_
  7 omega  -32.00   63.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0421  -77.0000 -150.0000 95

#__ type_ start__ end____ width___ exp.time_
  8 omega    9.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0421   77.0000    0.0000 95

#__ type_ start__ end____ width___ exp.time_
  9 omega    9.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0421   77.0000  -30.0000 95

#__ type_ start__ end____ width___ exp.time_
 10 omega   40.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   90.0000 58

#__ type_ start__ end____ width___ exp.time_
 11 omega   38.00   91.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -60.0000 53

#__ type_ start__ end____ width___ exp.time_
 12 omega   38.00   91.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
 13 omega   38.00   91.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   30.0000 53

#__ type_ start__ end____ width___ exp.time_
 14 omega   38.00  116.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -90.0000 78

#__ type_ start__ end____ width___ exp.time_
 15 omega   40.00  135.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  -60.0000 95

#__ type_ start__ end____ width___ exp.time_
 16 omega   40.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -180.0000 58

#__ type_ start__ end____ width___ exp.time_
 17 omega   39.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   30.0000 70

#__ type_ start__ end____ width___ exp.time_
 18 omega   39.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  120.0000 70

#__ type_ start__ end____ width___ exp.time_
 19 omega   38.00   91.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -120.0000 53

#__ type_ start__ end____ width___ exp.time_
 20 omega   70.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  -30.0000 108

#__ type_ start__ end____ width___ exp.time_
 21 omega  100.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -30.0000 78

#__ type_ start__ end____ width___ exp.time_
 22 omega   41.00  126.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000 -120.0000 85

#__ type_ start__ end____ width___ exp.time_
 23 omega   91.00  176.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   30.0000 85

#__ type_ start__ end____ width___ exp.time_
 24 omega    9.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0421   77.0000 -180.0000 95

#__ type_ start__ end____ width___ exp.time_
 25 omega  -33.00   55.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0421  -38.0000  -60.0000 88

#__ type_ start__ end____ width___ exp.time_
 26 omega    9.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0421   77.0000   60.0000 95

#__ type_ start__ end____ width___ exp.time_
 27 omega  -31.00   53.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0421  -57.0000  120.0000 84

#__ type_ start__ end____ width___ exp.time_
 28 omega   19.00  103.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0421   57.0000  -30.0000 84

#__ type_ start__ end____ width___ exp.time_
 29 omega   17.00  105.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0421   38.0000 -120.0000 88

#__ type_ start__ end____ width___ exp.time_
 30 omega  -33.00   55.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0421  -38.0000 -150.0000 88

#__ type_ start__ end____ width___ exp.time_
 31 omega    9.00   71.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0421   77.0000   90.0000 62

#__ type_ start__ end____ width___ exp.time_
 32 omega   17.00  105.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0421   38.0000  120.0000 88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0126901000
_diffrn_orient_matrix_UB_12      -0.1149596000
_diffrn_orient_matrix_UB_13      0.0717386000
_diffrn_orient_matrix_UB_21      -0.1568780000
_diffrn_orient_matrix_UB_22      0.0693596000
_diffrn_orient_matrix_UB_23      0.0709600000
_diffrn_orient_matrix_UB_31      -0.0642349000
_diffrn_orient_matrix_UB_32      -0.0394007000
_diffrn_orient_matrix_UB_33      -0.0929360000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4257
_reflns_number_total             4725
_reflns_odcompleteness_completeness 99.93
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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         0.430
_refine_diff_density_min         -1.211
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4725
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0578
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1014P)²+0.2124P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1459
_refine_ls_wR_factor_ref         0.1505
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C7(H7)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C1(H1), C4(H4), C5(H5), C16(H16), C29(H29), C19(H19), C12(H12),
 C25(H25), C22(H22), C20(H20), C13(H13), C15(H15), C28(H28), C27(H27), C26(H26),
  C14(H14), C21(H21)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.08964(4) 0.43926(3) 0.82943(3) 0.05250(16) Uani 1 1 d . . . . .
S1 S 0.34951(8) 0.95095(6) 0.28371(6) 0.04105(19) Uani 1 1 d . . . . .
O2 O 0.3350(3) 0.53141(18) 0.2966(2) 0.0552(5) Uani 1 1 d . . . . .
N1 N 0.3248(2) 0.8364(2) 0.21595(19) 0.0364(5) Uani 1 1 d . . . . .
O4 O 0.2072(3) 1.02736(18) 0.3388(2) 0.0556(6) Uani 1 1 d . . . . .
O1 O -0.0735(3) 0.9570(2) 0.2985(2) 0.0657(7) Uani 1 1 d . . . . .
O3 O 0.4487(3) 0.9986(2) 0.1944(2) 0.0611(6) Uani 1 1 d . . . . .
C8 C 0.2544(3) 0.7511(2) 0.2890(2) 0.0332(5) Uani 1 1 d . . . . .
C3 C 0.1073(3) 0.5447(2) 0.6973(2) 0.0371(5) Uani 1 1 d . . . . .
C23 C 0.4484(3) 0.7640(3) 0.1285(2) 0.0401(6) Uani 1 1 d . . . . .
C18 C 0.4717(3) 0.6412(3) 0.1521(2) 0.0390(6) Uani 1 1 d . . . . .
C9 C 0.0933(3) 0.7603(3) 0.2970(2) 0.0375(6) Uani 1 1 d . . . . .
H9 H 0.0726 0.6825 0.2950 0.045 Uiso 1 1 calc R . . . .
C11 C -0.0044(3) 0.8483(3) 0.1173(2) 0.0405(6) Uani 1 1 d . . . . .
C17 C 0.3560(3) 0.6250(2) 0.2549(2) 0.0377(6) Uani 1 1 d . . . . .
C7 C 0.1370(3) 0.7827(3) 0.4043(2) 0.0369(5) Uani 1 1 d . . . . .
H7 H 0.1071 0.8685 0.4283 0.044 Uiso 1 1 calc R . . . .
C10 C -0.0010(3) 0.8645(3) 0.2419(2) 0.0420(6) Uani 1 1 d . . . . .
C2 C -0.0149(3) 0.5973(3) 0.6550(3) 0.0482(7) Uani 1 1 d . . . . .
H2 H -0.1044 0.5816 0.6898 0.058 Uiso 1 1 calc R . . . .
C6 C 0.1312(3) 0.6967(2) 0.5063(2) 0.0359(5) Uani 1 1 d . . . . .
C1 C -0.0007(3) 0.6738(3) 0.5599(3) 0.0474(7) Uani 1 1 d . . . . .
H1 H -0.0825 0.7110 0.5312 0.057 Uiso 1 1 calc R . . . .
C4 C 0.2402(3) 0.5671(3) 0.6466(2) 0.0397(6) Uani 1 1 d . . . . .
H4 H 0.3214 0.5313 0.6765 0.048 Uiso 1 1 calc R . . . .
C5 C 0.2516(3) 0.6430(3) 0.5511(2) 0.0392(6) Uani 1 1 d . . . . .
H5 H 0.3412 0.6585 0.5162 0.047 Uiso 1 1 calc R . . . .
C24 C 0.4362(3) 0.8826(2) 0.3950(2) 0.0382(6) Uani 1 1 d . . . . .
C16 C 0.1111(4) 0.7692(3) 0.0378(3) 0.0475(7) Uani 1 1 d . . . . .
H16 H 0.1917 0.7212 0.0631 0.057 Uiso 1 1 calc R . . . .
C29 C 0.3620(3) 0.9099(3) 0.5131(3) 0.0463(7) Uani 1 1 d . . . . .
H29 H 0.2675 0.9638 0.5338 0.056 Uiso 1 1 calc R . . . .
C19 C 0.5826(3) 0.5535(3) 0.0756(3) 0.0524(8) Uani 1 1 d . . . . .
H19 H 0.5986 0.4713 0.0918 0.063 Uiso 1 1 calc R . . . .
C12 C -0.1256(4) 0.9170(3) 0.0787(3) 0.0524(7) Uani 1 1 d . . . . .
H12 H -0.2043 0.9704 0.1312 0.063 Uiso 1 1 calc R . . . .
C25 C 0.5768(3) 0.8041(3) 0.3626(3) 0.0544(8) Uani 1 1 d . . . . .
H25 H 0.6265 0.7882 0.2827 0.065 Uiso 1 1 calc R . . . .
C22 C 0.5305(4) 0.8033(4) 0.0273(3) 0.0598(9) Uani 1 1 d . . . . .
H22 H 0.5130 0.8855 0.0101 0.072 Uiso 1 1 calc R . . . .
C20 C 0.6670(4) 0.5922(4) -0.0242(3) 0.0691(11) Uani 1 1 d . . . . .
H20 H 0.7425 0.5357 -0.0761 0.083 Uiso 1 1 calc R . . . .
C13 C -0.1289(5) 0.9059(4) -0.0367(4) 0.0649(10) Uani 1 1 d . . . . .
H13 H -0.2115 0.9506 -0.0613 0.078 Uiso 1 1 calc R . . . .
C15 C 0.1074(5) 0.7610(3) -0.0789(3) 0.0630(9) Uani 1 1 d . . . . .
H15 H 0.1864 0.7086 -0.1322 0.076 Uiso 1 1 calc R . . . .
C28 C 0.4307(4) 0.8555(3) 0.5994(3) 0.0597(8) Uani 1 1 d . . . . .
H28 H 0.3826 0.8742 0.6792 0.072 Uiso 1 1 calc R . . . .
C27 C 0.5687(5) 0.7745(4) 0.5696(4) 0.0712(11) Uani 1 1 d . . . . .
H27 H 0.6130 0.7364 0.6286 0.085 Uiso 1 1 calc R . . . .
C26 C 0.6420(4) 0.7497(4) 0.4499(4) 0.0746(12) Uani 1 1 d . . . . .
H26 H 0.7364 0.6956 0.4292 0.090 Uiso 1 1 calc R . . . .
C14 C -0.0129(5) 0.8301(3) -0.1167(3) 0.0676(11) Uani 1 1 d . . . . .
H14 H -0.0152 0.8253 -0.1955 0.081 Uiso 1 1 calc R . . . .
C21 C 0.6407(4) 0.7152(4) -0.0482(3) 0.0734(12) Uani 1 1 d . . . . .
H21 H 0.6986 0.7393 -0.1169 0.088 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 C3 1.904(3) . ?
S1 N1 1.687(2) . ?
S1 O4 1.417(2) . ?
S1 O3 1.428(2) . ?
S1 C24 1.758(3) . ?
O2 C17 1.206(3) . ?
N1 C8 1.467(3) . ?
N1 C23 1.435(3) . ?
O1 C10 1.211(4) . ?
C8 C9 1.533(3) . ?
C8 C17 1.507(4) . ?
C8 C7 1.502(3) . ?
C3 C2 1.379(4) . ?
C3 C4 1.374(4) . ?
C23 C18 1.387(4) . ?
C23 C22 1.373(4) . ?
C18 C17 1.461(4) . ?
C18 C19 1.395(4) . ?
C9 H9 0.9800 . ?
C9 C7 1.487(4) . ?
C9 C10 1.508(4) . ?
C11 C10 1.486(4) . ?
C11 C16 1.383(4) . ?
C11 C12 1.389(4) . ?
C7 H7 0.9800 . ?
C7 C6 1.499(4) . ?
C2 H2 0.9300 . ?
C2 C1 1.375(4) . ?
C6 C1 1.374(4) . ?
C6 C5 1.382(4) . ?
C1 H1 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.373(4) . ?
C5 H5 0.9300 . ?
C24 C29 1.381(4) . ?
C24 C25 1.377(4) . ?
C16 H16 0.9300 . ?
C16 C15 1.380(4) . ?
C29 H29 0.9300 . ?
C29 C28 1.376(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.370(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.369(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.368(5) . ?
C22 H22 0.9300 . ?
C22 C21 1.391(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.388(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.371(6) . ?
C15 H15 0.9300 . ?
C15 C14 1.380(5) . ?
C28 H28 0.9300 . ?
C28 C27 1.368(5) . ?
C27 H27 0.9300 . ?
C27 C26 1.392(6) . ?
C26 H26 0.9300 . ?
C14 H14 0.9300 . ?
C21 H21 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
N1 S1 C24 105.62(12) . . ?
O4 S1 N1 106.82(13) . . ?
O4 S1 O3 119.68(15) . . ?
O4 S1 C24 108.79(14) . . ?
O3 S1 N1 105.33(12) . . ?
O3 S1 C24 109.65(15) . . ?
C8 N1 S1 119.05(17) . . ?
C23 N1 S1 117.94(18) . . ?
C23 N1 C8 106.2(2) . . ?
N1 C8 C9 120.2(2) . . ?
N1 C8 C17 107.2(2) . . ?
N1 C8 C7 125.2(2) . . ?
C17 C8 C9 112.3(2) . . ?
C7 C8 C9 58.64(16) . . ?
C7 C8 C17 123.9(2) . . ?
C2 C3 Br1 118.7(2) . . ?
C4 C3 Br1 119.8(2) . . ?
C4 C3 C2 121.5(2) . . ?
C18 C23 N1 111.2(2) . . ?
C22 C23 N1 127.4(3) . . ?
C22 C23 C18 121.2(3) . . ?
C23 C18 C17 109.5(2) . . ?
C23 C18 C19 121.0(3) . . ?
C19 C18 C17 129.1(3) . . ?
C8 C9 H9 115.1 . . ?
C7 C9 C8 59.63(16) . . ?
C7 C9 H9 115.1 . . ?
C7 C9 C10 119.6(2) . . ?
C10 C9 C8 121.1(2) . . ?
C10 C9 H9 115.1 . . ?
C16 C11 C10 121.9(2) . . ?
C16 C11 C12 119.0(3) . . ?
C12 C11 C10 119.0(3) . . ?
O2 C17 C8 126.2(3) . . ?
O2 C17 C18 128.3(3) . . ?
C18 C17 C8 105.0(2) . . ?
C8 C7 H7 114.2 . . ?
C9 C7 C8 61.73(17) . . ?
C9 C7 H7 114.2 . . ?
C9 C7 C6 120.6(2) . . ?
C6 C7 C8 121.9(2) . . ?
C6 C7 H7 114.2 . . ?
O1 C10 C9 120.9(3) . . ?
O1 C10 C11 121.4(3) . . ?
C11 C10 C9 117.7(2) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 C3 118.1(3) . . ?
C1 C2 H2 121.0 . . ?
C1 C6 C7 118.5(2) . . ?
C1 C6 C5 118.8(2) . . ?
C5 C6 C7 122.7(2) . . ?
C2 C1 H1 119.1 . . ?
C6 C1 C2 121.8(3) . . ?
C6 C1 H1 119.1 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(2) . . ?
C5 C4 H4 120.4 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.6(3) . . ?
C4 C5 H5 119.7 . . ?
C29 C24 S1 119.2(2) . . ?
C25 C24 S1 119.4(2) . . ?
C25 C24 C29 121.5(3) . . ?
C11 C16 H16 119.8 . . ?
C15 C16 C11 120.4(3) . . ?
C15 C16 H16 119.8 . . ?
C24 C29 H29 120.7 . . ?
C28 C29 C24 118.7(3) . . ?
C28 C29 H29 120.7 . . ?
C18 C19 H19 121.0 . . ?
C20 C19 C18 118.0(3) . . ?
C20 C19 H19 121.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 119.9(3) . . ?
C13 C12 H12 120.0 . . ?
C24 C25 H25 120.6 . . ?
C26 C25 C24 118.9(3) . . ?
C26 C25 H25 120.6 . . ?
C23 C22 H22 121.4 . . ?
C23 C22 C21 117.2(4) . . ?
C21 C22 H22 121.4 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(3) . . ?
C21 C20 H20 119.8 . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.3(3) . . ?
C14 C13 H13 119.3 . . ?
C16 C15 H15 119.9 . . ?
C16 C15 C14 120.3(4) . . ?
C14 C15 H15 119.9 . . ?
C29 C28 H28 119.5 . . ?
C27 C28 C29 121.0(3) . . ?
C27 C28 H28 119.5 . . ?
C28 C27 H27 120.4 . . ?
C28 C27 C26 119.3(3) . . ?
C26 C27 H27 120.4 . . ?
C25 C26 C27 120.7(3) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C13 C14 C15 119.1(3) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C22 C21 H21 119.0 . . ?
C20 C21 C22 122.0(3) . . ?
C20 C21 H21 119.0 . . ?

_olex2_date_sample_data_collection 2018-04-17
_olex2_submission_special_instructions 'No special instructions were received'
