# Electronic Supplementary Material (ESI) for ChemComm.
# 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_4d
_audit_block_doi                 10.5517/ccdc.csd.cc1q3t8x
_database_code_depnum_ccdc_archive 'CCDC 1582589'
_audit_update_record             
;
2017-10-27 deposited with the CCDC.
2018-01-23 downloaded from the CCDC.
;
_audit_creation_date             2017-10-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H10 Br N S'
_chemical_formula_sum            'C14 H10 Br N S'
_chemical_formula_weight         304.20
_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'
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                   6.6340(3)
_cell_length_b                   9.3287(3)
_cell_length_c                   9.7895(2)
_cell_angle_alpha                82.039(2)
_cell_angle_beta                 85.191(3)
_cell_angle_gamma                89.175(3)
_cell_volume                     597.89(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7653
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.5120
_cell_measurement_theta_min      4.5610
_shelx_estimated_absorpt_T_max   0.581
_shelx_estimated_absorpt_T_min   0.483
_exptl_absorpt_coefficient_mu    6.091
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9253
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.476
_diffrn_reflns_theta_min         4.576
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.00  29.00   1.00    1.00    --   41.11 -99.00 150.00   27
  2  ω     52.00  80.00   1.00    1.00    --   41.11-125.00 120.00   28
  3  ω     49.00 117.00   1.00    1.00    --  106.95 -77.00   0.00   68
  4  ω     91.00 119.00   1.00    1.00    --  106.95-125.00-120.00   28
  5  ω     56.00  90.00   1.00    1.00    --  106.95-125.00-120.00   34
  6  ω     23.00  88.00   1.00    1.00    --   41.11-125.00-120.00   65
  7  ω     28.00  88.00   1.00    1.00    --  106.95 -94.00 -30.00   60
  8  ω     42.00 133.00   1.00    1.00    --  106.95 -30.00  30.00   91
  9  ω    139.00 178.00   1.00    1.00    --  106.95  30.00  90.00   39
 10  ω    131.00 176.00   1.00    1.00    --  106.95  61.00 -30.00   45
 11  ω    147.00 177.00   1.00    1.00    --  106.95 125.00-120.00   30
 12  ω     98.00 172.00   1.00    1.00    --  106.95 125.00  30.00   74
 13  ω     97.00 149.00   1.00    1.00    --  106.95 125.00   0.00   52
 14  ω     85.00 133.00   1.00    1.00    --  106.95  30.00  90.00   48
 15  ω     45.00  89.00   1.00    1.00    --  106.95 -94.00 150.00   44
 16  ω     36.00 126.00   1.00    1.00    --  106.95 -30.00 -90.00   90
 17  ω   -107.00  -2.00   1.00    1.00    --  -41.11 -19.00 -30.00  105
 18  ω   -115.00 -22.00   1.00    1.00    --  -41.11 -37.00 -90.00   93
 19  ω     -9.00  31.00   1.00    1.00    --  -41.23  57.00 -30.00   40
 20  ω   -114.00 -17.00   1.00    1.00    --  -41.23 -77.00-150.00   97
 21  ω    -63.00 -12.00   1.00    1.00    --  -41.23  57.00 -30.00   51
 22  ω     10.00  50.00   1.00    1.00    --   41.23  77.00 -60.00   40
 23  ω     17.00  82.00   1.00    1.00    --   41.23  57.00 120.00   65
 24  ω    -18.00  36.00   1.00    1.00    --   41.23 -77.00  60.00   54
 25  ω     10.00  46.00   1.00    1.00    --   41.23  70.00-156.41   36
 26  ω      9.00  60.00   1.00    1.00    --   41.23  77.00  30.00   51
 27  ω     74.00 109.00   1.00    1.00    --  106.95  77.00 150.00   35
 28  ω     75.00 101.00   1.00    1.00    --  106.95  77.00  60.00   26
 29  ω     75.00 101.00   1.00    1.00    --  106.95  77.00 -90.00   26
 30  ω    133.00 159.00   1.00    1.00    --  106.95  77.00 -90.00   26
 31  ω     78.00 134.00   1.00    1.00    --  106.95  61.00-180.00   56
 32  ω    119.00 171.00   1.00    1.00    --  106.95  61.00-150.00   52
 33  ω     78.00 141.00   1.00    1.00    --  106.95  61.00-120.00   63
 34  ω    146.00 172.00   1.00    1.00    --  106.95  77.00-180.00   26
 35  ω     75.00 100.00   1.00    1.00    --  106.95  77.00-150.00   25
 36  ω     74.00 100.00   1.00    1.00    --  106.95  77.00-180.00   26
 37  ω     79.00 124.00   1.00    1.00    --  106.95  61.00  30.00   45
 38  ω     74.00 100.00   1.00    1.00    --  106.95  77.00-120.00   26
 39  ω     75.00 118.00   1.00    1.00    --  106.95  77.00 120.00   43
 40  ω     80.00 106.00   1.00    1.00    --  106.95  61.00  60.00   26
 41  ω     78.00 132.00   1.00    1.00    --  106.95  61.00   0.00   54
 42  ω     78.00 118.00   1.00    1.00    --  106.95  61.00 -30.00   40
 43  ω     74.00 100.00   1.00    1.00    --  106.95  77.00  30.00   26
 44  ω     81.00 107.00   1.00    1.00    --  106.95  45.00 120.00   26
 45  ω     74.00 110.00   1.00    1.00    --  106.95  77.00 -60.00   36
 46  ω     80.00 116.00   1.00    1.00    --  106.95  61.00-150.00   36
 47  ω     80.00 110.00   1.00    1.00    --  106.95  61.00 -60.00   30
 48  ω     78.00 134.00   1.00    1.00    --  106.95  61.00 -90.00   56
 49  ω     75.00 101.00   1.00    1.00    --  106.95  77.00   0.00   26
 50  ω     75.00 117.00   1.00    1.00    --  106.95  77.00 -30.00   42
 51  ω     78.00 129.00   1.00    1.00    --  106.95  61.00 150.00   51
 52  ω     78.00 103.00   1.00    1.00    --  106.95  61.00 120.00   25
 53  ω    126.00 151.00   1.00    1.00    --  106.95 178.00   0.00   25
 54  ω     12.00  37.00   1.00    1.00    --   46.00  81.00 119.60   25
 55  ω     20.00  45.00   1.00    1.00    --   54.00  81.00 -66.74   25
 56  ω     28.00  67.00   1.00    1.00    --   58.00  76.00  66.94   39
 57  ω     26.00  59.00   1.00    1.00    --   58.00  76.00 -34.49   33
 58  ω     30.00  68.00   1.00    1.00    --   62.00  76.00-136.68   38
 59  ω     31.00  57.00   1.00    1.00    --   62.00  77.00  16.05   26
 60  ω     31.00  43.00   1.00    1.00    --   62.00  76.00 141.00   12
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0440553000
_diffrn_orient_matrix_UB_12      -0.0785361000
_diffrn_orient_matrix_UB_13      -0.1278359000
_diffrn_orient_matrix_UB_21      -0.0103913000
_diffrn_orient_matrix_UB_22      0.1455673000
_diffrn_orient_matrix_UB_23      -0.0952160000
_diffrn_orient_matrix_UB_31      0.2283954000
_diffrn_orient_matrix_UB_32      0.0212445000
_diffrn_orient_matrix_UB_33      0.0068006000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2319
_reflns_number_total             2350
_reflns_odcompleteness_completeness 99.95
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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    ?
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2350
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0271
_refine_ls_restrained_S_all      1.053
_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)+(0.0456P)²+0.7760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0780
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C5(H5), C10(H10), C14(H14), C4(H4), C2(H2), C3(H3), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 -0.15015(4) 0.69927(2) -0.08419(2) 0.01947(11) Uani 1 1 d . . . . .
S1 S 0.20436(9) 0.79456(6) 0.58897(5) 0.01576(14) Uani 1 1 d . . . . .
N1 N 0.5460(3) 0.7949(2) 0.43926(19) 0.0148(4) Uani 1 1 d . . . . .
C7 C 0.3725(3) 0.8593(2) 0.4470(2) 0.0139(4) Uani 1 1 d . . . . .
C13 C -0.1120(4) 0.8115(2) 0.1683(2) 0.0156(4) Uani 1 1 d . . . . .
H13 H -0.246862 0.784783 0.188854 0.019 Uiso 1 1 calc R . . . .
C9 C 0.1936(4) 0.9140(2) 0.2328(2) 0.0144(4) Uani 1 1 d . . . . .
C1 C 0.5570(4) 0.6841(2) 0.5496(2) 0.0149(4) Uani 1 1 d . . . . .
C6 C 0.3844(4) 0.6670(2) 0.6432(2) 0.0145(4) Uani 1 1 d . . . . .
C8 C 0.3071(4) 0.9777(2) 0.3386(2) 0.0163(5) Uani 1 1 d . . . . .
H8A H 0.424955 1.029647 0.292548 0.020 Uiso 1 1 calc R . . . .
H8B H 0.220457 1.045776 0.382374 0.020 Uiso 1 1 calc R . . . .
C12 C -0.0097(4) 0.7883(2) 0.0433(2) 0.0152(4) Uani 1 1 d . . . . .
C5 C 0.3738(4) 0.5612(2) 0.7593(2) 0.0179(5) Uani 1 1 d . . . . .
H5 H 0.258647 0.550632 0.820871 0.021 Uiso 1 1 calc R . . . .
C10 C 0.2921(4) 0.8887(2) 0.1073(2) 0.0165(5) Uani 1 1 d . . . . .
H10 H 0.427748 0.913415 0.087363 0.020 Uiso 1 1 calc R . . . .
C14 C -0.0087(4) 0.8754(2) 0.2619(2) 0.0153(4) Uani 1 1 d . . . . .
H14 H -0.076051 0.892600 0.345321 0.018 Uiso 1 1 calc R . . . .
C4 C 0.5408(4) 0.4724(3) 0.7794(3) 0.0204(5) Uani 1 1 d . . . . .
H4 H 0.538035 0.401312 0.856184 0.024 Uiso 1 1 calc R . . . .
C2 C 0.7234(4) 0.5922(3) 0.5710(3) 0.0184(5) Uani 1 1 d . . . . .
H2 H 0.838091 0.601255 0.508943 0.022 Uiso 1 1 calc R . . . .
C3 C 0.7136(4) 0.4874(3) 0.6865(3) 0.0208(5) Uani 1 1 d . . . . .
H3 H 0.823609 0.426183 0.702436 0.025 Uiso 1 1 calc R . . . .
C11 C 0.1908(4) 0.8267(2) 0.0111(2) 0.0176(5) Uani 1 1 d . . . . .
H11 H 0.256899 0.811500 -0.073346 0.021 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 C12 1.903(2) . ?
S1 C7 1.751(2) . ?
S1 C6 1.736(2) . ?
N1 C7 1.292(3) . ?
N1 C1 1.394(3) . ?
C7 C8 1.508(3) . ?
C13 H13 0.9300 . ?
C13 C12 1.391(3) . ?
C13 C14 1.390(3) . ?
C9 C8 1.518(3) . ?
C9 C10 1.391(3) . ?
C9 C14 1.391(3) . ?
C1 C6 1.402(3) . ?
C1 C2 1.399(3) . ?
C6 C5 1.396(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C12 C11 1.382(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.385(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.394(3) . ?
C14 H14 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.398(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.387(4) . ?
C3 H3 0.9300 . ?
C11 H11 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
C6 S1 C7 89.05(11) . . ?
C7 N1 C1 110.49(19) . . ?
N1 C7 S1 116.07(17) . . ?
N1 C7 C8 123.8(2) . . ?
C8 C7 S1 120.05(17) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
C14 C13 C12 118.7(2) . . ?
C10 C9 C8 120.5(2) . . ?
C14 C9 C8 120.5(2) . . ?
C14 C9 C10 118.9(2) . . ?
N1 C1 C6 115.3(2) . . ?
N1 C1 C2 125.0(2) . . ?
C2 C1 C6 119.8(2) . . ?
C1 C6 S1 109.12(16) . . ?
C5 C6 S1 129.11(19) . . ?
C5 C6 C1 121.8(2) . . ?
C7 C8 C9 110.33(17) . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C13 C12 Br1 118.73(18) . . ?
C11 C12 Br1 119.71(17) . . ?
C11 C12 C13 121.6(2) . . ?
C6 C5 H5 121.2 . . ?
C4 C5 C6 117.6(2) . . ?
C4 C5 H5 121.2 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.0(2) . . ?
C11 C10 H10 119.5 . . ?
C13 C14 C9 121.1(2) . . ?
C13 C14 H14 119.5 . . ?
C9 C14 H14 119.5 . . ?
C5 C4 H4 119.3 . . ?
C5 C4 C3 121.3(2) . . ?
C3 C4 H4 119.3 . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.6(2) . . ?
C3 C2 H2 120.7 . . ?
C4 C3 H3 119.5 . . ?
C2 C3 C4 121.0(2) . . ?
C2 C3 H3 119.5 . . ?
C12 C11 C10 118.8(2) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?

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 C11 C10 -178.51(16) . . . . ?
S1 C7 C8 C9 -84.1(2) . . . . ?
S1 C6 C5 C4 -179.74(18) . . . . ?
N1 C7 C8 C9 92.2(3) . . . . ?
N1 C1 C6 S1 0.2(2) . . . . ?
N1 C1 C6 C5 -179.6(2) . . . . ?
N1 C1 C2 C3 179.4(2) . . . . ?
C7 S1 C6 C1 0.10(17) . . . . ?
C7 S1 C6 C5 179.8(2) . . . . ?
C7 N1 C1 C6 -0.4(3) . . . . ?
C7 N1 C1 C2 179.2(2) . . . . ?
C13 C12 C11 C10 0.7(3) . . . . ?
C9 C10 C11 C12 -1.1(3) . . . . ?
C1 N1 C7 S1 0.5(2) . . . . ?
C1 N1 C7 C8 -175.9(2) . . . . ?
C1 C6 C5 C4 0.0(3) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
C6 S1 C7 N1 -0.38(18) . . . . ?
C6 S1 C7 C8 176.20(18) . . . . ?
C6 C1 C2 C3 -1.0(3) . . . . ?
C6 C5 C4 C3 -0.4(3) . . . . ?
C8 C9 C10 C11 178.3(2) . . . . ?
C8 C9 C14 C13 -177.3(2) . . . . ?
C12 C13 C14 C9 -0.8(3) . . . . ?
C5 C4 C3 C2 0.1(4) . . . . ?
C10 C9 C8 C7 -97.9(2) . . . . ?
C10 C9 C14 C13 0.4(3) . . . . ?
C14 C13 C12 Br1 179.46(16) . . . . ?
C14 C13 C12 C11 0.2(3) . . . . ?
C14 C9 C8 C7 79.8(3) . . . . ?
C14 C9 C10 C11 0.5(3) . . . . ?
C2 C1 C6 S1 -179.49(17) . . . . ?
C2 C1 C6 C5 0.8(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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.438
_oxdiff_exptl_absorpt_empirical_full_min 0.516
