# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_2520_auto
_database_code_depnum_ccdc_archive 'CCDC 2506062'
loop_
_audit_author_name
_audit_author_address
'Shivani Sapra'
;Department of Chemistry, University of Delhi
India
;
_audit_update_record             
;
2025-11-27 deposited with the CCDC.	2026-05-22 downloaded from the CCDC.
;
_audit_creation_date             2025-06-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
N-(2-(4-methyl-3-oxo-3,4-dihydroquinoxalin-2-yl)phenyl)thiophene-2-carboxamide
_chemical_formula_moiety         'C20 H15 N3 O2 S'
_chemical_formula_sum            'C20 H15 N3 O2 S'
_chemical_formula_weight         361.41
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     0-06-2025
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   11.3360(8)
_cell_length_b                   7.3440(5)
_cell_length_c                   20.122(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1675.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2784
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0710
_cell_measurement_theta_min      2.0240
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.979
_exptl_absorpt_coefficient_mu    0.214
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.106a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             752
_exptl_crystal_preparation       'Mixing hexane in ethyl acetate solution'
_exptl_crystal_recrystallization_method 
'Mixing hexane in ethyl acetate solution'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.827
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9326
_diffrn_reflns_point_group_measured_fraction_full 0.908
_diffrn_reflns_point_group_measured_fraction_max 0.690
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.993
_diffrn_reflns_theta_min         2.024
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.827
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     10.00  39.00   0.50    4.00    --    6.15 -99.00  86.00   58
  2  ω     -3.00  24.00   0.50    4.00    --   -5.06 -99.00 -60.00   54
  3  ω     -7.00  78.00   0.50    4.00    --    6.15  38.00-150.00  170
  4  ω    -17.00   9.00   0.50    4.00    --   -5.06  99.00-167.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0694520000
_diffrn_orient_matrix_UB_12      -0.0041558000
_diffrn_orient_matrix_UB_13      0.0243841000
_diffrn_orient_matrix_UB_21      -0.0595344000
_diffrn_orient_matrix_UB_22      -0.0325151000
_diffrn_orient_matrix_UB_23      0.0208663000
_diffrn_orient_matrix_UB_31      0.0309505000
_diffrn_orient_matrix_UB_32      -0.0532987000
_diffrn_orient_matrix_UB_33      -0.0145873000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.625
_reflns_Friedel_fraction_full    0.811
_reflns_Friedel_fraction_max     0.545
_reflns_number_gt                1988
_reflns_number_total             3688
_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 1.171.43.106a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_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         0.124
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Flack x determined using 599 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.08(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3688
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1189
_refine_ls_R_factor_gt           0.0660
_refine_ls_restrained_S_all      1.041
_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)+(0.1017P)²+0.1519P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1739
_refine_ls_wR_factor_ref         0.2107
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C008(H008), C00A(H00A), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K),
 C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00Q(H00Q)
2.b Idealised Me refined as rotating group:
 C00P(H00B,H00C,H00D)
;
_atom_sites_solution_hydrogens   mixed
_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 0.71907(14) 0.5907(2) 0.65316(18) 0.1152(7) Uani 1 1 d . . . . .
O002 O 0.2319(4) 0.6659(7) 0.3280(4) 0.1179(19) Uani 1 1 d . . . . .
N003 N 0.5581(4) 0.7357(7) 0.4877(5) 0.094(2) Uani 1 1 d . . . . .
N004 N 0.3289(4) 0.8411(5) 0.4835(4) 0.0894(17) Uani 1 1 d . . . . .
N N 0.1239(4) 0.7339(6) 0.4198(4) 0.094(2) Uani 1 1 d . . . . .
O006 O 0.7452(4) 0.6276(6) 0.5066(4) 0.1165(19) Uani 1 1 d . . . . .
C007 C 0.5582(5) 0.7782(8) 0.4194(5) 0.093(3) Uani 1 1 d . . . . .
C008 C 0.0140(5) 0.7839(9) 0.5215(6) 0.107(3) Uani 1 1 d . . . . .
H008 H -0.056024 0.747011 0.501550 0.128 Uiso 1 1 calc R U . . .
C009 C 0.1178(4) 0.7874(7) 0.4863(5) 0.089(2) Uani 1 1 d . . . . .
C00A C 0.5022(5) 0.6388(9) 0.6249(6) 0.108(3) Uani 1 1 d . . . . .
H00A H 0.433115 0.663509 0.601739 0.129 Uiso 1 1 calc R U . . .
C00B C 0.2234(4) 0.8372(7) 0.5167(5) 0.098(3) Uani 1 1 d . . . . .
C00C C 0.6107(5) 0.6362(7) 0.5973(5) 0.092(2) Uani 1 1 d . . . . .
C00D C 0.3346(5) 0.7907(6) 0.4218(4) 0.091(2) Uani 1 1 d . . . . .
C00E C 0.6452(5) 0.6655(7) 0.5272(4) 0.098(3) Uani 1 1 d . . . . .
C00F C 0.4493(5) 0.8026(7) 0.3876(5) 0.091(2) Uani 1 1 d . . . . .
C00G C 0.2278(5) 0.7270(7) 0.3843(5) 0.094(3) Uani 1 1 d . . . . .
C00H C 0.0164(5) 0.8367(9) 0.5878(6) 0.112(3) Uani 1 1 d . . . . .
H00H H -0.053360 0.836160 0.612100 0.134 Uiso 1 1 calc R U . . .
C00I C 0.2217(5) 0.8924(8) 0.5841(6) 0.102(2) Uani 1 1 d . . . . .
H00I H 0.291070 0.930121 0.604587 0.122 Uiso 1 1 calc R U . . .
C00J C 0.6639(5) 0.7932(9) 0.3846(6) 0.105(3) Uani 1 1 d . . . . .
H00J H 0.735096 0.772176 0.406314 0.127 Uiso 1 1 calc R U . . .
C00K C 0.1205(5) 0.8905(8) 0.6186(5) 0.108(2) Uani 1 1 d . . . . .
H00K H 0.119911 0.924985 0.663090 0.130 Uiso 1 1 calc R U . . .
C00L C 0.6205(6) 0.5709(10) 0.7153(5) 0.113(3) Uani 1 1 d . . . . .
H00L H 0.641112 0.544097 0.758965 0.136 Uiso 1 1 calc R U . . .
C00M C 0.5071(6) 0.5985(11) 0.6949(7) 0.118(3) Uani 1 1 d . . . . .
H00M H 0.441515 0.592046 0.722527 0.142 Uiso 1 1 calc R U . . .
C00N C 0.4525(6) 0.8484(9) 0.3202(6) 0.107(3) Uani 1 1 d . . . . .
H00N H 0.381921 0.866767 0.297651 0.129 Uiso 1 1 calc R U . . .
C00O C 0.6636(6) 0.8388(10) 0.3187(6) 0.115(3) Uani 1 1 d . . . . .
H00O H 0.734499 0.850623 0.295903 0.138 Uiso 1 1 calc R U . . .
C00P C 0.0162(6) 0.6803(10) 0.3834(5) 0.114(3) Uani 1 1 d . . . . .
H00B H -0.031130 0.602616 0.411052 0.171 Uiso 1 1 calc R U . . .
H00C H 0.037754 0.616184 0.343679 0.171 Uiso 1 1 calc R U . . .
H00D H -0.028063 0.787191 0.371953 0.171 Uiso 1 1 calc R U . . .
C00Q C 0.5578(7) 0.8672(10) 0.2860(5) 0.113(3) Uani 1 1 d . . . . .
H00Q H 0.557452 0.898878 0.241278 0.136 Uiso 1 1 calc R U . . .
H003 H 0.506(7) 0.749(9) 0.510(3) 0.08(2) Uiso 1 1 d . . . . .


_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 C00C 1.699(7) . ?
S001 C00L 1.683(9) . ?
O002 C00G 1.220(11) . ?
N003 C007 1.410(10) . ?
N003 C00E 1.368(9) . ?
N003 H003 0.76(7) . ?
N004 C00B 1.370(8) . ?
N004 C00D 1.297(9) . ?
N C009 1.395(9) . ?
N C00G 1.378(9) . ?
N C00P 1.477(8) . ?
O006 C00E 1.238(7) . ?
C007 C00F 1.402(9) . ?
C007 C00J 1.391(10) . ?
C008 H008 0.9300 . ?
C008 C009 1.374(10) . ?
C008 C00H 1.388(13) . ?
C009 C00B 1.394(9) . ?
C00A H00A 0.9300 . ?
C00A C00C 1.349(10) . ?
C00A C00M 1.439(14) . ?
C00B C00I 1.416(14) . ?
C00C C00E 1.480(11) . ?
C00D C00F 1.475(9) . ?
C00D C00G 1.501(9) . ?
C00F C00N 1.398(12) . ?
C00H H00H 0.9300 . ?
C00H C00K 1.391(10) . ?
C00I H00I 0.9300 . ?
C00I C00K 1.341(9) . ?
C00J H00J 0.9300 . ?
C00J C00O 1.367(13) . ?
C00K H00K 0.9300 . ?
C00L H00L 0.9300 . ?
C00L C00M 1.365(10) . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00N C00Q 1.384(11) . ?
C00O H00O 0.9300 . ?
C00O C00Q 1.384(11) . ?
C00P H00B 0.9600 . ?
C00P H00C 0.9600 . ?
C00P H00D 0.9600 . ?
C00Q H00Q 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
C00L S001 C00C 91.6(4) . . ?
C007 N003 H003 124(5) . . ?
C00E N003 C007 130.5(6) . . ?
C00E N003 H003 105(5) . . ?
C00D N004 C00B 120.3(6) . . ?
C009 N C00P 120.6(6) . . ?
C00G N C009 123.3(6) . . ?
C00G N C00P 116.1(8) . . ?
C00F C007 N003 118.2(6) . . ?
C00J C007 N003 120.6(7) . . ?
C00J C007 C00F 121.3(10) . . ?
C009 C008 H008 120.9 . . ?
C009 C008 C00H 118.3(7) . . ?
C00H C008 H008 120.9 . . ?
C008 C009 N 122.2(7) . . ?
C008 C009 C00B 120.9(9) . . ?
C00B C009 N 116.9(6) . . ?
C00C C00A H00A 124.3 . . ?
C00C C00A C00M 111.4(8) . . ?
C00M C00A H00A 124.3 . . ?
N004 C00B C009 122.7(8) . . ?
N004 C00B C00I 118.3(6) . . ?
C009 C00B C00I 119.0(6) . . ?
C00A C00C S001 112.9(8) . . ?
C00A C00C C00E 129.2(7) . . ?
C00E C00C S001 117.9(4) . . ?
N004 C00D C00F 118.3(6) . . ?
N004 C00D C00G 122.0(6) . . ?
C00F C00D C00G 119.7(7) . . ?
N003 C00E C00C 114.7(6) . . ?
O006 C00E N003 123.5(8) . . ?
O006 C00E C00C 121.8(7) . . ?
C007 C00F C00D 123.8(9) . . ?
C00N C00F C007 116.8(7) . . ?
C00N C00F C00D 119.4(6) . . ?
O002 C00G N 121.9(6) . . ?
O002 C00G C00D 123.4(7) . . ?
N C00G C00D 114.7(8) . . ?
C008 C00H H00H 119.2 . . ?
C008 C00H C00K 121.6(7) . . ?
C00K C00H H00H 119.2 . . ?
C00B C00I H00I 119.8 . . ?
C00K C00I C00B 120.3(7) . . ?
C00K C00I H00I 119.8 . . ?
C007 C00J H00J 119.9 . . ?
C00O C00J C007 120.3(8) . . ?
C00O C00J H00J 119.9 . . ?
C00H C00K H00K 120.1 . . ?
C00I C00K C00H 119.9(10) . . ?
C00I C00K H00K 120.1 . . ?
S001 C00L H00L 123.6 . . ?
C00M C00L S001 112.9(8) . . ?
C00M C00L H00L 123.6 . . ?
C00A C00M H00M 124.4 . . ?
C00L C00M C00A 111.2(9) . . ?
C00L C00M H00M 124.4 . . ?
C00F C00N H00N 119.0 . . ?
C00Q C00N C00F 121.9(8) . . ?
C00Q C00N H00N 119.0 . . ?
C00J C00O H00O 120.0 . . ?
C00J C00O C00Q 120.0(8) . . ?
C00Q C00O H00O 120.0 . . ?
N C00P H00B 109.5 . . ?
N C00P H00C 109.5 . . ?
N C00P H00D 109.5 . . ?
H00B C00P H00C 109.5 . . ?
H00B C00P H00D 109.5 . . ?
H00C C00P H00D 109.5 . . ?
C00N C00Q H00Q 120.1 . . ?
C00O C00Q C00N 119.7(10) . . ?
C00O C00Q H00Q 120.1 . . ?

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 C00C C00E N003 -167.9(4) . . . . ?
S001 C00C C00E O006 12.6(7) . . . . ?
S001 C00L C00M C00A -0.4(9) . . . . ?
N003 C007 C00F C00D 1.5(8) . . . . ?
N003 C007 C00F C00N 178.7(5) . . . . ?
N003 C007 C00J C00O -178.4(6) . . . . ?
N004 C00B C00I C00K -179.9(5) . . . . ?
N004 C00D C00F C007 32.1(8) . . . . ?
N004 C00D C00F C00N -145.0(6) . . . . ?
N004 C00D C00G O002 -174.3(6) . . . . ?
N004 C00D C00G N 2.6(7) . . . . ?
N C009 C00B N004 2.4(7) . . . . ?
N C009 C00B C00I -179.9(5) . . . . ?
C007 N003 C00E O006 0.6(9) . . . . ?
C007 N003 C00E C00C -178.9(5) . . . . ?
C007 C00F C00N C00Q 0.6(9) . . . . ?
C007 C00J C00O C00Q -1.1(10) . . . . ?
C008 C009 C00B N004 179.5(5) . . . . ?
C008 C009 C00B C00I -2.9(8) . . . . ?
C008 C00H C00K C00I 0.2(10) . . . . ?
C009 N C00G O002 174.0(6) . . . . ?
C009 N C00G C00D -2.8(7) . . . . ?
C009 C008 C00H C00K -0.7(9) . . . . ?
C009 C00B C00I C00K 2.3(9) . . . . ?
C00A C00C C00E N003 12.6(8) . . . . ?
C00A C00C C00E O006 -166.9(6) . . . . ?
C00B N004 C00D C00F 178.2(5) . . . . ?
C00B N004 C00D C00G 0.1(7) . . . . ?
C00B C00I C00K C00H -1.0(9) . . . . ?
C00C S001 C00L C00M -0.2(6) . . . . ?
C00C C00A C00M C00L 1.0(9) . . . . ?
C00D N004 C00B C009 -2.7(7) . . . . ?
C00D N004 C00B C00I 179.6(5) . . . . ?
C00D C00F C00N C00Q 177.9(5) . . . . ?
C00E N003 C007 C00F 163.3(5) . . . . ?
C00E N003 C007 C00J -16.0(9) . . . . ?
C00F C007 C00J C00O 2.3(9) . . . . ?
C00F C00D C00G O002 7.7(9) . . . . ?
C00F C00D C00G N -175.5(5) . . . . ?
C00F C00N C00Q C00O 0.6(10) . . . . ?
C00G N C009 C008 -176.5(5) . . . . ?
C00G N C009 C00B 0.6(7) . . . . ?
C00G C00D C00F C007 -149.8(5) . . . . ?
C00G C00D C00F C00N 33.1(7) . . . . ?
C00H C008 C009 N 178.9(5) . . . . ?
C00H C008 C009 C00B 2.0(8) . . . . ?
C00J C007 C00F C00D -179.2(5) . . . . ?
C00J C007 C00F C00N -2.0(8) . . . . ?
C00J C00O C00Q C00N -0.4(10) . . . . ?
C00L S001 C00C C00A 0.8(5) . . . . ?
C00L S001 C00C C00E -178.8(4) . . . . ?
C00M C00A C00C S001 -1.1(7) . . . . ?
C00M C00A C00C C00E 178.4(6) . . . . ?
C00P N C009 C008 3.5(7) . . . . ?
C00P N C009 C00B -179.5(5) . . . . ?
C00P N C00G O002 -5.9(8) . . . . ?
C00P N C00G C00D 177.2(5) . . . . ?

_olex2_exptl_crystal_mounting_method 'crystal was mounted on sample holder.'
_olex2_submission_original_sample_id ASS-46
_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 1.542
_oxdiff_exptl_absorpt_empirical_full_min 0.755
