# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_20230727_4_auto
_database_code_depnum_ccdc_archive 'CCDC 2310511'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Ishida'
;Showa Pharmaceutical University
Japan
;
_audit_update_record             
;
2023-11-27 deposited with the CCDC.	2024-02-13 downloaded from the CCDC.
;
_audit_creation_date             2023-08-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
'methyl (R)-2-(5-bromopyridin-2-yl)-4,5-dihydrothiazole-4-carboxylate'
_chemical_formula_moiety         'C10 H9 Br N2 O2 S'
_chemical_formula_sum            'C10 H9 Br N2 O2 S'
_chemical_formula_weight         301.16
_chemical_melting_point          ?
_chemical_oxdiff_formula         C10H9N2O2S1Br1
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.61601(13)
_cell_length_b                   4.09391(4)
_cell_length_c                   18.54407(16)
_cell_angle_alpha                90
_cell_angle_beta                 100.6459(8)
_cell_angle_gamma                90
_cell_volume                     1090.516(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    34357
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      77.0370
_cell_measurement_theta_min      2.4170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.833
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             600
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method n-hexane
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0112
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            37570
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.250
_diffrn_reflns_theta_min         3.549
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00 -24.00   0.50    0.05    --  -97.00  57.00 150.00   92
  2  ω    -70.00 -24.00   0.50    0.05    --  -97.00  57.00  90.00   92
  3  ω    -70.00 -24.00   0.50    0.05    --  -97.00  57.00  60.00   92
  4  ω    -54.00 -25.00   0.50    0.05    --  -97.00  43.00   8.00   58
  5  ω    -54.00  25.00   0.50    0.05    --  -46.95  43.00   8.00  158
  6  ω    -70.00 -24.00   0.50    0.05    --  -97.00  57.00-180.00   92
  7  ω   -108.00 -28.00   0.50    0.05    --  -97.00 112.00-175.12  160
  8  ω   -108.00 -28.00   0.50    0.05    --  -97.00 113.00   5.14  160
  9  ω   -119.00 -47.00   0.50    0.05    --  -46.95 179.00  90.00  144
 10  ω     32.00 118.00   0.50    0.05    --   46.95  57.00  90.00  172
 11  ω     24.00 119.00   0.50    0.05    --   46.95  77.00  60.00  190
 12  ω     35.00 120.00   0.50    0.05    --   46.95  37.00 150.00  170
 13  ω     32.00 118.00   0.50    0.05    --   46.95  57.00  30.00  172
 14  ω     35.00 119.00   0.50    0.05    --   46.95  43.00   8.00  168
 15  ω     24.00 119.00   0.50    0.05    --   46.95  77.00 -60.00  190
 16  ω     32.00 118.00   0.50    0.05    --   46.95  57.00-150.00  172
 17  ω     36.00  96.00   0.50    0.05    --  108.36 -77.00 -30.00  120
 18  ω    -25.00  44.00   0.50    0.05    --   46.95 -43.00-142.00  138
 19  ω     96.00 175.00   0.50    0.05    --  108.36  37.00 -30.00  158
 20  ω     95.00 175.00   0.50    0.05    --  108.36  43.00   8.00  160
 21  ω    -27.00  26.00   0.50    0.05    --   46.95 -19.00  60.00  106
 22  ω     36.00  96.00   0.50    0.05    --  108.36 -77.00 -60.00  120
 23  ω     38.00 106.00   0.50    0.05    --  108.36 -99.00 -90.00  136
 24  ω     39.00 111.00   0.50    0.05    --  108.36-125.00-150.00  144
 25  ω     38.00 106.00   0.50    0.05    --  108.36 -99.00-150.00  136
 26  ω     38.00 106.00   0.50    0.05    --  108.36 -99.00 -60.00  136
 27  ω     38.00 106.00   0.50    0.05    --  108.36 -99.00  30.00  136
 28  ω   -119.00 -24.00   0.50    0.05    --  -46.95 -77.00 150.00  190
 29  ω   -119.00 -24.00   0.50    0.05    --  -46.95 -77.00 -30.00  190
 30  ω   -118.00 -32.00   0.50    0.05    --  -46.95 -57.00-150.00  172
 31  ω   -119.00 -33.00   0.50    0.05    --  -46.95 -43.00-142.00  172
 32  ω   -120.00 -34.00   0.50    0.05    --  -46.95 -37.00 -30.00  172
 33  ω   -170.00 -74.00   0.50    0.05    --  -97.00 -77.00 150.00  192
 34  ω   -170.00 -74.00   0.50    0.05    --  -97.00 -77.00 120.00  192
 35  ω   -170.00 -74.00   0.50    0.05    --  -97.00 -77.00 106.07  192
 36  ω   -170.00 -74.00   0.50    0.05    --  -97.00 -77.00  90.00  192
 37  ω   -170.00 -74.00   0.50    0.05    --  -97.00 -77.00   7.01  192
 38  ω   -170.00 -75.00   0.50    0.05    --  -97.00 -75.00  25.26  190
 39  ω   -170.00 -75.00   0.50    0.05    --  -97.00 -75.00 -44.88  190
 40  ω   -170.00 -74.00   0.50    0.05    --  -97.00 -77.00-180.00  192
 41  ω   -170.00 -74.00   0.50    0.05    --  -97.00 -76.00-141.70  192
 42  ω   -170.00 -74.00   0.50    0.05    --  -97.00 -77.00 -90.00  192
 43  ω   -170.00 -77.00   0.50    0.05    --  -97.00 -71.00 -34.53  186
 44  ω   -170.00 -77.00   0.50    0.05    --  -97.00 -69.00 -76.59  186
 45  ω   -170.00 -76.00   0.50    0.05    --  -97.00 -72.00  61.36  188
 46  ω   -170.00 -77.00   0.50    0.05    --  -97.00 -69.00 119.17  186
 47  ω   -170.00 -75.00   0.50    0.05    --  -97.00 -75.00 159.89  190
 48  ω   -170.00 -76.00   0.50    0.05    --  -97.00 -72.00 163.76  188
 49  ω   -170.00 -80.00   0.50    0.05    --  -97.00 -63.00 137.73  180
 50  ω   -169.00 -82.00   0.50    0.05    --  -97.00 -58.00  86.04  174
 51  ω   -170.00 -80.00   0.50    0.05    --  -97.00 -62.00  27.26  180
 52  ω   -169.00 -82.00   0.50    0.05    --  -97.00 -57.00  90.00  174
 53  ω   -170.00 -79.00   0.50    0.05    --  -97.00 -64.00 -25.17  182
 54  ω   -169.00 -81.00   0.50    0.05    --  -97.00 -59.00-133.39  176
 55  ω   -169.00 -82.00   0.50    0.05    --  -97.00 -57.00-180.00  174
 56  ω   -169.00 -82.00   0.50    0.05    --  -97.00 -55.00-129.71  174
 57  ω   -170.00 -80.00   0.50    0.05    --  -97.00 -62.00 -38.10  180
 58  ω   -169.00 -83.00   0.50    0.05    --  -97.00 -43.00-142.00  172
 59  ω   -172.00 -84.00   0.50    0.05    --  -97.00 -19.00 150.00  176
 60  ω   -169.00 -82.00   0.50    0.05    --  -97.00 -57.00 140.52  174
 61  ω   -169.00 -82.00   0.50    0.05    --  -97.00 -56.00 117.23  174
 62  ω   -169.00 -83.00   0.50    0.05    --  -97.00 -54.00 110.57  172
 63  ω   -168.00 -91.00   0.50    0.05    --  -97.00 -99.00 -30.00  154
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0086828000
_diffrn_orient_matrix_UB_12      0.0800586000
_diffrn_orient_matrix_UB_13      -0.0796284000
_diffrn_orient_matrix_UB_21      0.0930307000
_diffrn_orient_matrix_UB_22      -0.1866719000
_diffrn_orient_matrix_UB_23      0.0105599000
_diffrn_orient_matrix_UB_31      -0.0526463000
_diffrn_orient_matrix_UB_32      -0.3167596000
_diffrn_orient_matrix_UB_33      -0.0263732000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2205
_reflns_number_total             2211
_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 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2211
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0218
_refine_ls_restrained_S_all      1.132
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0232P)²+1.6806P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0563
_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 Ternary CH refined with riding coordinates:
 C00C(H00C)
2.b Secondary CH2 refined with riding coordinates:
 C00F(H00B,H00E)
2.c Aromatic/amide H refined with riding coordinates:
 C009(H009), C00A(H00A), C00D(H00D)
2.d Idealised Me refined as rotating group:
 C00G(H00F,H00G,H00H)
;
_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
Br01 Br 0.05830(2) 0.85301(5) 0.73590(2) 0.01649(8) Uani 1 1 d . . . . .
S002 S 0.13504(3) 0.56391(13) 0.38233(2) 0.01459(11) Uani 1 1 d . . . . .
O003 O 0.45473(9) 0.1805(4) 0.42669(8) 0.0194(3) Uani 1 1 d . . . . .
O004 O 0.40341(10) 0.4986(5) 0.32961(9) 0.0304(4) Uani 1 1 d . . . . .
N005 N 0.10070(11) 0.7333(5) 0.52497(9) 0.0140(3) Uani 1 1 d . . . . .
N006 N 0.28093(11) 0.2831(5) 0.46361(9) 0.0150(3) Uani 1 1 d . . . . .
C007 C 0.11127(13) 0.7274(5) 0.65466(10) 0.0130(4) Uani 1 1 d . . . . .
C008 C 0.17785(13) 0.5493(5) 0.53371(10) 0.0125(4) Uani 1 1 d . . . . .
C009 C 0.06789(13) 0.8216(5) 0.58449(11) 0.0149(4) Uani 1 1 d . . . . .
H009 H 0.013373 0.952560 0.578914 0.018 Uiso 1 1 calc R U . . .
C00A C 0.19159(13) 0.5398(5) 0.66409(10) 0.0138(4) Uani 1 1 d . . . . .
H00A H 0.222243 0.475421 0.711664 0.017 Uiso 1 1 calc R U . . .
C00B C 0.20780(12) 0.4493(5) 0.46492(10) 0.0125(4) Uani 1 1 d . . . . .
C00C C 0.29229(13) 0.2091(5) 0.38816(10) 0.0138(4) Uani 1 1 d . . . . .
H00C H 0.288754 -0.033467 0.381944 0.017 Uiso 1 1 calc R U . . .
C00D C 0.22599(13) 0.4486(5) 0.60212(10) 0.0149(4) Uani 1 1 d . . . . .
H00D H 0.280961 0.320803 0.606210 0.018 Uiso 1 1 calc R U . . .
C00E C 0.38888(13) 0.3174(5) 0.37708(10) 0.0145(4) Uani 1 1 d . . . . .
C00F C 0.21285(13) 0.3604(5) 0.33094(10) 0.0166(4) Uani 1 1 d . . . . .
H00B H 0.179188 0.187711 0.299251 0.020 Uiso 1 1 calc R U . . .
H00E H 0.238387 0.518935 0.299543 0.020 Uiso 1 1 calc R U . . .
C00G C 0.54974(13) 0.2577(6) 0.42095(11) 0.0208(4) Uani 1 1 d . . . . .
H00F H 0.560345 0.199257 0.371906 0.031 Uiso 1 1 calc R U . . .
H00G H 0.592583 0.134050 0.457943 0.031 Uiso 1 1 calc R U . . .
H00H H 0.560631 0.492146 0.429102 0.031 Uiso 1 1 calc R U . . .


_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
Br01 C007 1.8881(18) . ?
S002 C00B 1.7592(19) . ?
S002 C00F 1.816(2) . ?
O003 C00E 1.327(2) . ?
O003 C00G 1.447(2) . ?
O004 C00E 1.200(3) . ?
N005 C008 1.341(3) . ?
N005 C009 1.332(3) . ?
N006 C00B 1.271(3) . ?
N006 C00C 1.471(2) . ?
C007 C009 1.393(3) . ?
C007 C00A 1.387(3) . ?
C008 C00B 1.481(3) . ?
C008 C00D 1.395(3) . ?
C009 H009 0.9500 . ?
C00A H00A 0.9500 . ?
C00A C00D 1.388(3) . ?
C00C H00C 1.0000 . ?
C00C C00E 1.529(3) . ?
C00C C00F 1.550(3) . ?
C00D H00D 0.9500 . ?
C00F H00B 0.9900 . ?
C00F H00E 0.9900 . ?
C00G H00F 0.9800 . ?
C00G H00G 0.9800 . ?
C00G H00H 0.9800 . ?

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
C00B S002 C00F 89.89(9) . . ?
C00E O003 C00G 116.09(16) . . ?
C009 N005 C008 118.41(16) . . ?
C00B N006 C00C 111.81(16) . . ?
C009 C007 Br01 119.14(15) . . ?
C00A C007 Br01 120.85(14) . . ?
C00A C007 C009 120.00(17) . . ?
N005 C008 C00B 115.28(16) . . ?
N005 C008 C00D 123.21(17) . . ?
C00D C008 C00B 121.49(18) . . ?
N005 C009 C007 121.84(18) . . ?
N005 C009 H009 119.1 . . ?
C007 C009 H009 119.1 . . ?
C007 C00A H00A 120.9 . . ?
C007 C00A C00D 118.19(17) . . ?
C00D C00A H00A 120.9 . . ?
N006 C00B S002 120.09(14) . . ?
N006 C00B C008 123.22(17) . . ?
C008 C00B S002 116.67(14) . . ?
N006 C00C H00C 107.6 . . ?
N006 C00C C00E 109.72(15) . . ?
N006 C00C C00F 111.54(16) . . ?
C00E C00C H00C 107.6 . . ?
C00E C00C C00F 112.68(16) . . ?
C00F C00C H00C 107.6 . . ?
C008 C00D H00D 120.8 . . ?
C00A C00D C008 118.34(18) . . ?
C00A C00D H00D 120.8 . . ?
O003 C00E C00C 110.72(16) . . ?
O004 C00E O003 124.47(18) . . ?
O004 C00E C00C 124.80(18) . . ?
S002 C00F H00B 110.4 . . ?
S002 C00F H00E 110.4 . . ?
C00C C00F S002 106.66(13) . . ?
C00C C00F H00B 110.4 . . ?
C00C C00F H00E 110.4 . . ?
H00B C00F H00E 108.6 . . ?
O003 C00G H00F 109.5 . . ?
O003 C00G H00G 109.5 . . ?
O003 C00G H00H 109.5 . . ?
H00F C00G H00G 109.5 . . ?
H00F C00G H00H 109.5 . . ?
H00G C00G H00H 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
Br01 C007 C009 N005 -178.28(15) . . . . ?
Br01 C007 C00A C00D 178.50(15) . . . . ?
N005 C008 C00B S002 -3.7(2) . . . . ?
N005 C008 C00B N006 177.81(19) . . . . ?
N005 C008 C00D C00A 0.9(3) . . . . ?
N006 C00C C00E O003 55.6(2) . . . . ?
N006 C00C C00E O004 -125.1(2) . . . . ?
N006 C00C C00F S002 -1.3(2) . . . . ?
C007 C00A C00D C008 -0.2(3) . . . . ?
C008 N005 C009 C007 -0.2(3) . . . . ?
C009 N005 C008 C00B 177.53(18) . . . . ?
C009 N005 C008 C00D -0.7(3) . . . . ?
C009 C007 C00A C00D -0.6(3) . . . . ?
C00A C007 C009 N005 0.8(3) . . . . ?
C00B S002 C00F C00C 0.94(15) . . . . ?
C00B N006 C00C C00E 126.70(19) . . . . ?
C00B N006 C00C C00F 1.1(2) . . . . ?
C00B C008 C00D C00A -177.22(18) . . . . ?
C00C N006 C00B S002 -0.4(2) . . . . ?
C00C N006 C00B C008 178.10(18) . . . . ?
C00D C008 C00B S002 174.60(16) . . . . ?
C00D C008 C00B N006 -3.9(3) . . . . ?
C00E C00C C00F S002 -125.25(15) . . . . ?
C00F S002 C00B N006 -0.40(19) . . . . ?
C00F S002 C00B C008 -178.97(16) . . . . ?
C00F C00C C00E O003 -179.46(17) . . . . ?
C00F C00C C00E O004 -0.2(3) . . . . ?
C00G O003 C00E O004 -0.7(3) . . . . ?
C00G O003 C00E C00C 178.56(17) . . . . ?


_olex2_submission_original_sample_id yts-5-Br
_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 2.335
_oxdiff_exptl_absorpt_empirical_full_min 0.540
