# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_benzothiophene-thiourea
_database_code_depnum_ccdc_archive 'CCDC 2348537'
loop_
_audit_author_name
_audit_author_address
'Takumi Inoue'
;Kyoto Pharmaceutical University
Japan
;
_audit_update_record             
;
2024-04-16 deposited with the CCDC.	2024-06-11 downloaded from the CCDC.
;
_audit_creation_date             2023-03-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H12 N2 S3'
_chemical_formula_sum            'C17 H12 N2 S3'
_chemical_formula_weight         340.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         C17H12N2S3
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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   5.60550(10)
_cell_length_b                   7.63800(10)
_cell_length_c                   34.1020(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.472(2)
_cell_angle_gamma                90
_cell_volume                     1459.59(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8746
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.2120
_cell_measurement_theta_min      5.1570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.602
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.63a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_preparation       concentration
_exptl_crystal_recrystallization_method acetone
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            14469
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.904
_diffrn_reflns_theta_min         2.592
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00 -30.00   0.50    0.25    -- -103.00  57.00 150.00   60
  2  ω    -60.00 -30.00   0.50    0.25    -- -103.00  57.00  60.00   60
  3  ω    -21.00  28.00   0.50    0.10    --  -47.88  19.00  60.00   98
  4  ω    -21.00  28.00   0.50    0.10    --  -47.88  19.00  30.00   98
  5  ω    -21.00  28.00   0.50    0.10    --  -47.88  19.00 -60.00   98
  6  ω    -60.00 -30.00   0.50    0.25    -- -103.00  57.00 -60.00   60
  7  ω    -60.00 -30.00   0.50    0.25    -- -103.00  57.00 120.00   60
  8  ω    -60.00 -30.00   0.50    0.25    -- -103.00  57.00  90.00   60
  9  ω    -60.00 -30.00   0.50    0.25    -- -103.00  57.00  30.00   60
 10  ω    -85.00  -2.00   0.50    0.10    --  -47.88 111.00 -70.00  166
 11  ω   -112.00 -33.00   0.50    0.25    -- -103.00 125.00-150.00  158
 12  ω   -108.00 -34.00   0.50    0.25    -- -103.00 111.00 -70.00  148
 13  ω   -172.00 -81.00   0.50    0.25    -- -103.00-111.00-163.00  182
 14  ω   -120.00 -25.00   0.50    0.10    --  -47.88 -77.00 -90.00  190
 15  ω   -120.00 -33.00   0.50    0.10    --  -47.88 -57.00   0.00  174
 16  ω   -121.00 -63.00   0.50    0.10    --  -47.88 -38.00  30.00  116
 17  ω   -120.00 -33.00   0.50    0.10    --  -47.88 -57.00 120.00  174
 18  ω     37.00  70.00   0.50    0.25    --  109.06 -57.00-150.00   66
 19  ω      9.00  85.00   0.50    0.10    --   47.88-111.00-163.00  152
 20  ω     37.00  70.00   0.50    0.25    --  109.06 -57.00-180.00   66
 21  ω     40.00 108.00   0.50    0.25    --  109.06-111.00-163.00  136
 22  ω     37.00  70.00   0.50    0.25    --  109.06 -57.00  90.00   66
 23  ω     96.00 178.00   0.50    0.25    --  109.06  38.00  90.00  164
 24  ω     88.00 178.00   0.50    0.25    --  109.06 111.00 -70.00  180
 25  ω     96.00 178.00   0.50    0.25    --  109.06  38.00 -90.00  164
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0152702000
_diffrn_orient_matrix_UB_12      -0.0903953000
_diffrn_orient_matrix_UB_13      -0.0402437000
_diffrn_orient_matrix_UB_21      0.0551442000
_diffrn_orient_matrix_UB_22      -0.1755538000
_diffrn_orient_matrix_UB_23      0.0205649000
_diffrn_orient_matrix_UB_31      -0.2688436000
_diffrn_orient_matrix_UB_32      -0.0411060000
_diffrn_orient_matrix_UB_33      0.0007494000
_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'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2828
_reflns_number_total             2954
_reflns_odcompleteness_completeness 99.96
_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 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.065
_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     199
_refine_ls_number_reflns         2954
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0380
_refine_ls_restrained_S_all      1.132
_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)+(0.0367P)²+1.9640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.0953
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N004(H004), N005(H005), C007(H007), C009(H009), C00E(H00E), C00F(H00F),
 C00G(H00G), C00H(H00H), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M)
;
_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
S001 S 0.54022(9) 0.41935(7) 0.32924(2) 0.01766(14) Uani 1 1 d . . . . .
S002 S 0.29796(9) 0.43740(7) 0.15926(2) 0.01828(14) Uani 1 1 d . . . . .
S003 S 0.38510(9) 0.52747(7) 0.24536(2) 0.02112(15) Uani 1 1 d . . . . .
N004 N 0.1449(3) 0.2908(2) 0.28678(5) 0.0191(4) Uani 1 1 d . . . . .
H004 H 0.031331 0.211188 0.286707 0.023 Uiso 1 1 calc R U . . .
N005 N 0.0460(3) 0.3023(2) 0.22196(5) 0.0201(4) Uani 1 1 d . . . . .
H005 H -0.068170 0.230876 0.229081 0.024 Uiso 1 1 calc R U . . .
C006 C 0.3147(4) 0.3072(3) 0.39089(6) 0.0184(4) Uani 1 1 d . . . . .
C007 C 0.6986(4) 0.4438(3) 0.40783(7) 0.0196(4) Uani 1 1 d . . . . .
H007 H 0.841700 0.498916 0.400055 0.024 Uiso 1 1 calc R U . . .
C008 C 0.0574(4) 0.3340(3) 0.18163(6) 0.0187(4) Uani 1 1 d . . . . .
C009 C 0.2601(4) 0.4443(3) 0.07718(7) 0.0211(5) Uani 1 1 d . . . . .
H009 H 0.406689 0.506226 0.075950 0.025 Uiso 1 1 calc R U . . .
C00A C 0.2581(4) 0.3220(3) 0.32331(6) 0.0187(4) Uani 1 1 d . . . . .
C00B C 0.5280(4) 0.3884(3) 0.38003(6) 0.0182(4) Uani 1 1 d . . . . .
C00C C 0.1661(4) 0.3962(3) 0.11317(6) 0.0186(4) Uani 1 1 d . . . . .
C00D C -0.0533(4) 0.3087(3) 0.11584(6) 0.0192(4) Uani 1 1 d . . . . .
C00E C -0.1117(4) 0.2741(3) 0.15567(6) 0.0197(4) Uani 1 1 d . . . . .
H00E H -0.253053 0.215689 0.163159 0.024 Uiso 1 1 calc R U . . .
C00F C 0.2739(4) 0.2793(3) 0.43089(7) 0.0209(4) Uani 1 1 d . . . . .
H00F H 0.132126 0.222805 0.438868 0.025 Uiso 1 1 calc R U . . .
C00G C 0.6534(4) 0.4162(3) 0.44707(7) 0.0218(5) Uani 1 1 d . . . . .
H00G H 0.767288 0.452820 0.466485 0.026 Uiso 1 1 calc R U . . .
C00H C 0.1634(4) 0.2687(3) 0.35743(6) 0.0194(4) Uani 1 1 d . . . . .
H00H H 0.013201 0.211903 0.359036 0.023 Uiso 1 1 calc R U . . .
C00I C 0.1861(4) 0.3662(3) 0.25151(6) 0.0186(4) Uani 1 1 d . . . . .
C00J C 0.4423(4) 0.3349(3) 0.45855(6) 0.0217(5) Uani 1 1 d . . . . .
H00J H 0.414466 0.317816 0.485645 0.026 Uiso 1 1 calc R U . . .
C00K C -0.1790(4) 0.2638(3) 0.08097(7) 0.0221(5) Uani 1 1 d . . . . .
H00K H -0.326973 0.203551 0.081972 0.027 Uiso 1 1 calc R U . . .
C00L C -0.0845(4) 0.3084(3) 0.04532(7) 0.0244(5) Uani 1 1 d . . . . .
H00L H -0.168065 0.277313 0.021743 0.029 Uiso 1 1 calc R U . . .
C00M C 0.1326(4) 0.3987(3) 0.04334(7) 0.0234(5) Uani 1 1 d . . . . .
H00M H 0.193168 0.429054 0.018474 0.028 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
S001 C00A 1.755(2) . ?
S001 C00B 1.751(2) . ?
S002 C008 1.754(2) . ?
S002 C00C 1.748(2) . ?
S003 C00I 1.678(2) . ?
N004 H004 0.8800 . ?
N004 C00A 1.404(3) . ?
N004 C00I 1.359(3) . ?
N005 H005 0.8800 . ?
N005 C008 1.399(3) . ?
N005 C00I 1.353(3) . ?
C006 C00B 1.405(3) . ?
C006 C00F 1.405(3) . ?
C006 C00H 1.434(3) . ?
C007 H007 0.9500 . ?
C007 C00B 1.395(3) . ?
C007 C00G 1.384(3) . ?
C008 C00E 1.360(3) . ?
C009 H009 0.9500 . ?
C009 C00C 1.397(3) . ?
C009 C00M 1.386(3) . ?
C00A C00H 1.354(3) . ?
C00C C00D 1.404(3) . ?
C00D C00E 1.430(3) . ?
C00D C00K 1.409(3) . ?
C00E H00E 0.9500 . ?
C00F H00F 0.9500 . ?
C00F C00J 1.384(3) . ?
C00G H00G 0.9500 . ?
C00G C00J 1.401(3) . ?
C00H H00H 0.9500 . ?
C00J H00J 0.9500 . ?
C00K H00K 0.9500 . ?
C00K C00L 1.381(3) . ?
C00L H00L 0.9500 . ?
C00L C00M 1.402(3) . ?
C00M H00M 0.9500 . ?

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 S001 C00A 89.93(10) . . ?
C00C S002 C008 89.88(10) . . ?
C00A N004 H004 115.5 . . ?
C00I N004 H004 115.5 . . ?
C00I N004 C00A 129.05(19) . . ?
C008 N005 H005 115.5 . . ?
C00I N005 H005 115.5 . . ?
C00I N005 C008 129.01(19) . . ?
C00B C006 C00H 111.73(19) . . ?
C00F C006 C00B 118.9(2) . . ?
C00F C006 C00H 129.3(2) . . ?
C00B C007 H007 120.9 . . ?
C00G C007 H007 120.9 . . ?
C00G C007 C00B 118.1(2) . . ?
N005 C008 S002 124.07(16) . . ?
C00E C008 S002 113.53(17) . . ?
C00E C008 N005 122.2(2) . . ?
C00C C009 H009 121.1 . . ?
C00M C009 H009 121.1 . . ?
C00M C009 C00C 117.9(2) . . ?
N004 C00A S001 124.05(16) . . ?
C00H C00A S001 113.59(16) . . ?
C00H C00A N004 122.2(2) . . ?
C006 C00B S001 112.06(16) . . ?
C007 C00B S001 125.99(17) . . ?
C007 C00B C006 121.9(2) . . ?
C009 C00C S002 125.59(17) . . ?
C009 C00C C00D 122.2(2) . . ?
C00D C00C S002 112.22(16) . . ?
C00C C00D C00E 111.83(19) . . ?
C00C C00D C00K 118.7(2) . . ?
C00K C00D C00E 129.4(2) . . ?
C008 C00E C00D 112.5(2) . . ?
C008 C00E H00E 123.7 . . ?
C00D C00E H00E 123.7 . . ?
C006 C00F H00F 120.3 . . ?
C00J C00F C006 119.3(2) . . ?
C00J C00F H00F 120.3 . . ?
C007 C00G H00G 119.5 . . ?
C007 C00G C00J 121.0(2) . . ?
C00J C00G H00G 119.5 . . ?
C006 C00H H00H 123.7 . . ?
C00A C00H C006 112.7(2) . . ?
C00A C00H H00H 123.7 . . ?
N004 C00I S003 123.41(17) . . ?
N005 C00I S003 123.13(17) . . ?
N005 C00I N004 113.43(19) . . ?
C00F C00J C00G 120.8(2) . . ?
C00F C00J H00J 119.6 . . ?
C00G C00J H00J 119.6 . . ?
C00D C00K H00K 120.4 . . ?
C00L C00K C00D 119.2(2) . . ?
C00L C00K H00K 120.4 . . ?
C00K C00L H00L 119.4 . . ?
C00K C00L C00M 121.1(2) . . ?
C00M C00L H00L 119.4 . . ?
C009 C00M C00L 120.9(2) . . ?
C009 C00M H00M 119.6 . . ?
C00L C00M H00M 119.6 . . ?

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
S001 C00A C00H C006 1.1(2) . . . . ?
S002 C008 C00E C00D 0.3(2) . . . . ?
S002 C00C C00D C00E -0.6(2) . . . . ?
S002 C00C C00D C00K -178.93(16) . . . . ?
N004 C00A C00H C006 177.22(19) . . . . ?
N005 C008 C00E C00D -174.93(19) . . . . ?
C006 C00F C00J C00G -0.9(3) . . . . ?
C007 C00G C00J C00F 0.4(3) . . . . ?
C008 S002 C00C C009 179.8(2) . . . . ?
C008 S002 C00C C00D 0.64(17) . . . . ?
C008 N005 C00I S003 9.9(3) . . . . ?
C008 N005 C00I N004 -171.9(2) . . . . ?
C009 C00C C00D C00E -179.8(2) . . . . ?
C009 C00C C00D C00K 1.8(3) . . . . ?
C00A S001 C00B C006 -0.14(17) . . . . ?
C00A S001 C00B C007 -176.8(2) . . . . ?
C00A N004 C00I S003 -3.0(3) . . . . ?
C00A N004 C00I N005 178.83(19) . . . . ?
C00B S001 C00A N004 -176.61(19) . . . . ?
C00B S001 C00A C00H -0.54(18) . . . . ?
C00B C006 C00F C00J 1.1(3) . . . . ?
C00B C006 C00H C00A -1.2(3) . . . . ?
C00B C007 C00G C00J 0.0(3) . . . . ?
C00C S002 C008 N005 174.59(19) . . . . ?
C00C S002 C008 C00E -0.55(17) . . . . ?
C00C C009 C00M C00L 0.5(3) . . . . ?
C00C C00D C00E C008 0.2(3) . . . . ?
C00C C00D C00K C00L -0.6(3) . . . . ?
C00D C00K C00L C00M -0.6(3) . . . . ?
C00E C00D C00K C00L -178.6(2) . . . . ?
C00F C006 C00B S001 -177.59(16) . . . . ?
C00F C006 C00B C007 -0.8(3) . . . . ?
C00F C006 C00H C00A 176.9(2) . . . . ?
C00G C007 C00B S001 176.60(17) . . . . ?
C00G C007 C00B C006 0.3(3) . . . . ?
C00H C006 C00B S001 0.7(2) . . . . ?
C00H C006 C00B C007 177.56(19) . . . . ?
C00H C006 C00F C00J -176.9(2) . . . . ?
C00I N004 C00A S001 -20.2(3) . . . . ?
C00I N004 C00A C00H 164.0(2) . . . . ?
C00I N005 C008 S002 12.2(3) . . . . ?
C00I N005 C008 C00E -173.1(2) . . . . ?
C00K C00D C00E C008 178.3(2) . . . . ?
C00K C00L C00M C009 0.7(3) . . . . ?
C00M C009 C00C S002 179.13(17) . . . . ?
C00M C009 C00C C00D -1.7(3) . . . . ?

_olex2_exptl_crystal_mounting_method 50
_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 1.411
_oxdiff_exptl_absorpt_empirical_full_min 0.686
