# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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. 
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data_uj_o_gr_oxin_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2388099'
loop_
_audit_author_name
_audit_author_address
'Gopal Rana'
;Jadavpur University
India
;
_audit_update_record             
;
2024-10-01 deposited with the CCDC.	2026-03-20 downloaded from the CCDC.
;
_audit_creation_date             2024-05-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H36 N2 O4 S2'
_chemical_formula_sum            'C44 H36 N2 O4 S2'
_chemical_formula_weight         720.87
_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 0.0033 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      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                   8.5846(8)
_cell_length_b                   10.3006(10)
_cell_length_c                   12.9846(12)
_cell_angle_alpha                70.921(3)
_cell_angle_beta                 77.705(3)
_cell_angle_gamma                68.783(3)
_cell_volume                     1005.71(17)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7251
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.95
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.962
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1633 before and 0.0846 after correction.
The Ratio of minimum to maximum transmission is 0.8820.
The λ/2 correction factor is Not present.
;
_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    1.190
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             378
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_av_unetI/netI     0.0850
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19423
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.205
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2581
_reflns_number_total             3678
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-1986  (Sheldrick, 2008)'
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3678
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1669
_refine_ls_R_factor_gt           0.1285
_refine_ls_restrained_S_all      1.189
_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)+(0.0500P)²+2.8460P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2358
_refine_ls_wR_factor_ref         0.2516
_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 Ternary CH refined with riding coordinates:
 C16(H16)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C12(H12), C9(H9), C11(H11), C22(H22), C10(H10), C18(H18), C19(H19),
 C20(H20), C21(H21), C6(H6), C5(H5), C2(H2), C3(H3)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
;
_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
S1 S 0.51960(19) 0.31614(19) 0.73605(13) 0.0521(5) Uani 1 1 d . . . . .
O2 O 0.6280(5) 0.1797(5) 0.7913(4) 0.0746(14) Uani 1 1 d . . . . .
N1 N 0.3777(6) 0.2822(5) 0.6891(4) 0.0447(12) Uani 1 1 d . . . . .
O1 O 0.5836(5) 0.4121(6) 0.6451(4) 0.0750(15) Uani 1 1 d . . . . .
C14 C 0.1404(6) 0.3517(6) 0.6089(4) 0.0349(12) Uani 1 1 d . . . . .
C13 C 0.1434(6) 0.2251(5) 0.7012(4) 0.0342(12) Uani 1 1 d . . . . .
C16 C 0.0109(7) 0.4193(6) 0.5289(4) 0.0408(13) Uani 1 1 d . . . . .
H16 H -0.097116 0.413643 0.570582 0.049 Uiso 1 1 calc R U . . .
C8 C 0.2879(7) 0.1860(6) 0.7510(4) 0.0407(13) Uani 1 1 d . . . . .
C15 C 0.2814(7) 0.3829(6) 0.6052(4) 0.0417(14) Uani 1 1 d . . . . .
H15 H 0.310627 0.460238 0.554251 0.050 Uiso 1 1 calc R U . . .
C12 C 0.0322(7) 0.1450(7) 0.7445(5) 0.0494(15) Uani 1 1 d . . . . .
H12 H -0.064679 0.168335 0.712075 0.059 Uiso 1 1 calc R U . . .
C17 C 0.0540(8) 0.3281(6) 0.4472(5) 0.0482(15) Uani 1 1 d . . . . .
C1 C 0.4036(8) 0.4082(7) 0.8337(5) 0.0509(16) Uani 1 1 d . . . . .
C9 C 0.3276(8) 0.0692(7) 0.8429(6) 0.0611(18) Uani 1 1 d . . . . .
H9 H 0.426704 0.042418 0.873870 0.073 Uiso 1 1 calc R U . . .
C11 C 0.0696(9) 0.0311(7) 0.8361(6) 0.066(2) Uani 1 1 d . . . . .
H11 H -0.002926 -0.023742 0.865745 0.080 Uiso 1 1 calc R U . . .
C22 C 0.1975(10) 0.3205(8) 0.3749(6) 0.072(2) Uani 1 1 d . . . . .
H22 H 0.263228 0.376599 0.371613 0.087 Uiso 1 1 calc R U . . .
C10 C 0.2135(10) -0.0047(8) 0.8859(6) 0.076(2) Uani 1 1 d . . . . .
H10 H 0.232798 -0.080401 0.949713 0.092 Uiso 1 1 calc R U . . .
C18 C -0.0388(10) 0.2460(7) 0.4483(6) 0.066(2) Uani 1 1 d . . . . .
H18 H -0.137007 0.249846 0.495958 0.080 Uiso 1 1 calc R U . . .
C4 C 0.2119(14) 0.5519(11) 0.9880(8) 0.097(3) Uani 1 1 d . . . . .
C19 C 0.0091(14) 0.1564(8) 0.3801(8) 0.089(3) Uani 1 1 d . . . . .
H19 H -0.057936 0.102092 0.381569 0.106 Uiso 1 1 calc R U . . .
C20 C 0.1536(17) 0.1469(9) 0.3107(8) 0.108(4) Uani 1 1 d . . . . .
H20 H 0.188637 0.084175 0.266531 0.130 Uiso 1 1 calc R U . . .
C21 C 0.2448(13) 0.2316(10) 0.3078(7) 0.099(3) Uani 1 1 d . . . . .
H21 H 0.341718 0.229198 0.259026 0.119 Uiso 1 1 calc R U . . .
C6 C 0.3024(13) 0.5449(9) 0.8039(7) 0.103(3) Uani 1 1 d . . . . .
H6 H 0.297801 0.593978 0.729915 0.123 Uiso 1 1 calc R U . . .
C5 C 0.2045(14) 0.6143(10) 0.8817(8) 0.115(4) Uani 1 1 d . . . . .
H5 H 0.131191 0.707676 0.858514 0.138 Uiso 1 1 calc R U . . .
C2 C 0.4129(15) 0.3400(11) 0.9413(7) 0.135(5) Uani 1 1 d . . . . .
H2 H 0.483090 0.245135 0.963783 0.161 Uiso 1 1 calc R U . . .
C3 C 0.3175(19) 0.4122(13) 1.0179(8) 0.164(6) Uani 1 1 d . . . . .
H3 H 0.325041 0.364625 1.092007 0.196 Uiso 1 1 calc R U . . .
C7 C 0.1069(16) 0.6266(12) 1.0732(8) 0.145(5) Uani 1 1 d . . . . .
H7A H 0.172014 0.668682 1.096226 0.218 Uiso 1 1 calc R U . . .
H7B H 0.071735 0.557518 1.135077 0.218 Uiso 1 1 calc R U . . .
H7C H 0.009745 0.701372 1.042662 0.218 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
S1 O2 1.426(5) . ?
S1 N1 1.655(5) . ?
S1 O1 1.424(5) . ?
S1 C1 1.750(7) . ?
N1 C8 1.411(7) . ?
N1 C15 1.404(7) . ?
C14 C13 1.450(7) . ?
C14 C16 1.503(7) . ?
C14 C15 1.348(7) . ?
C13 C8 1.389(7) . ?
C13 C12 1.396(7) . ?
C16 C16 1.543(10) 2_566 ?
C16 H16 0.9800 . ?
C16 C17 1.542(8) . ?
C8 C9 1.388(8) . ?
C15 H15 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.368(8) . ?
C17 C22 1.375(9) . ?
C17 C18 1.352(8) . ?
C1 C6 1.338(10) . ?
C1 C2 1.348(10) . ?
C9 H9 0.9300 . ?
C9 C10 1.371(9) . ?
C11 H11 0.9300 . ?
C11 C10 1.392(9) . ?
C22 H22 0.9300 . ?
C22 C21 1.364(10) . ?
C10 H10 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.382(10) . ?
C4 C5 1.323(12) . ?
C4 C3 1.373(13) . ?
C4 C7 1.502(12) . ?
C19 H19 0.9300 . ?
C19 C20 1.361(13) . ?
C20 H20 0.9300 . ?
C20 C21 1.355(13) . ?
C21 H21 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.383(12) . ?
C5 H5 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.382(13) . ?
C3 H3 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?

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
O2 S1 N1 106.9(3) . . ?
O2 S1 C1 108.3(3) . . ?
N1 S1 C1 104.3(3) . . ?
O1 S1 O2 121.0(3) . . ?
O1 S1 N1 105.4(3) . . ?
O1 S1 C1 109.5(3) . . ?
C8 N1 S1 124.6(4) . . ?
C15 N1 S1 123.0(4) . . ?
C15 N1 C8 107.5(4) . . ?
C13 C14 C16 124.2(5) . . ?
C15 C14 C13 106.6(5) . . ?
C15 C14 C16 128.9(5) . . ?
C8 C13 C14 108.2(4) . . ?
C8 C13 C12 119.4(5) . . ?
C12 C13 C14 132.4(5) . . ?
C14 C16 C16 113.2(5) . 2_566 ?
C14 C16 H16 107.3 . . ?
C14 C16 C17 109.0(4) . . ?
C16 C16 H16 107.3 2_566 . ?
C17 C16 C16 112.5(6) . 2_566 ?
C17 C16 H16 107.3 . . ?
C13 C8 N1 107.2(5) . . ?
C9 C8 N1 130.1(5) . . ?
C9 C8 C13 122.6(5) . . ?
N1 C15 H15 124.8 . . ?
C14 C15 N1 110.4(5) . . ?
C14 C15 H15 124.8 . . ?
C13 C12 H12 120.9 . . ?
C11 C12 C13 118.2(6) . . ?
C11 C12 H12 120.9 . . ?
C22 C17 C16 120.0(6) . . ?
C18 C17 C16 122.3(6) . . ?
C18 C17 C22 117.5(6) . . ?
C6 C1 S1 121.3(5) . . ?
C6 C1 C2 118.8(7) . . ?
C2 C1 S1 119.8(6) . . ?
C8 C9 H9 121.6 . . ?
C10 C9 C8 116.8(6) . . ?
C10 C9 H9 121.6 . . ?
C12 C11 H11 119.2 . . ?
C12 C11 C10 121.6(6) . . ?
C10 C11 H11 119.2 . . ?
C17 C22 H22 119.5 . . ?
C21 C22 C17 121.0(8) . . ?
C21 C22 H22 119.5 . . ?
C9 C10 C11 121.4(6) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.4(8) . . ?
C19 C18 H18 119.3 . . ?
C5 C4 C3 116.7(8) . . ?
C5 C4 C7 122.5(10) . . ?
C3 C4 C7 120.8(10) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.5(8) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 121.0 . . ?
C21 C20 C19 118.1(8) . . ?
C21 C20 H20 121.0 . . ?
C22 C21 H21 119.3 . . ?
C20 C21 C22 121.4(9) . . ?
C20 C21 H21 119.3 . . ?
C1 C6 H6 119.5 . . ?
C1 C6 C5 120.9(8) . . ?
C5 C6 H6 119.5 . . ?
C4 C5 C6 122.0(9) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.5(9) . . ?
C3 C2 H2 120.3 . . ?
C4 C3 C2 122.0(9) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 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
S1 N1 C8 C13 158.4(4) . . . . ?
S1 N1 C8 C9 -23.4(9) . . . . ?
S1 N1 C15 C14 -158.4(4) . . . . ?
S1 C1 C6 C5 176.6(8) . . . . ?
S1 C1 C2 C3 -178.3(10) . . . . ?
O2 S1 N1 C8 46.9(5) . . . . ?
O2 S1 N1 C15 -161.1(4) . . . . ?
O2 S1 C1 C6 173.9(7) . . . . ?
O2 S1 C1 C2 -7.4(8) . . . . ?
N1 S1 C1 C6 -72.5(7) . . . . ?
N1 S1 C1 C2 106.2(8) . . . . ?
N1 C8 C9 C10 179.8(6) . . . . ?
O1 S1 N1 C8 176.9(5) . . . . ?
O1 S1 N1 C15 -31.1(5) . . . . ?
O1 S1 C1 C6 39.9(7) . . . . ?
O1 S1 C1 C2 -141.4(8) . . . . ?
C14 C13 C8 N1 -2.2(6) . . . . ?
C14 C13 C8 C9 179.4(5) . . . . ?
C14 C13 C12 C11 -178.2(6) . . . . ?
C14 C16 C17 C22 -66.3(7) . . . . ?
C14 C16 C17 C18 109.1(6) . . . . ?
C13 C14 C16 C16 155.9(5) . . . 2_566 ?
C13 C14 C16 C17 -78.1(6) . . . . ?
C13 C14 C15 N1 0.9(6) . . . . ?
C13 C8 C9 C10 -2.2(10) . . . . ?
C13 C12 C11 C10 0.4(10) . . . . ?
C16 C14 C13 C8 174.8(5) . . . . ?
C16 C14 C13 C12 -6.1(9) . . . . ?
C16 C14 C15 N1 -172.7(5) . . . . ?
C16 C16 C17 C22 60.1(8) 2_566 . . . ?
C16 C16 C17 C18 -124.5(7) 2_566 . . . ?
C16 C17 C22 C21 174.9(7) . . . . ?
C16 C17 C18 C19 -174.9(6) . . . . ?
C8 N1 C15 C14 -2.3(6) . . . . ?
C8 C13 C12 C11 0.8(8) . . . . ?
C8 C9 C10 C11 3.4(11) . . . . ?
C15 N1 C8 C13 2.7(6) . . . . ?
C15 N1 C8 C9 -179.0(6) . . . . ?
C15 C14 C13 C8 0.8(6) . . . . ?
C15 C14 C13 C12 179.9(6) . . . . ?
C15 C14 C16 C16 -31.5(9) . . . 2_566 ?
C15 C14 C16 C17 94.5(7) . . . . ?
C12 C13 C8 N1 178.6(5) . . . . ?
C12 C13 C8 C9 0.2(8) . . . . ?
C12 C11 C10 C9 -2.5(12) . . . . ?
C17 C22 C21 C20 -0.7(14) . . . . ?
C17 C18 C19 C20 1.0(12) . . . . ?
C1 S1 N1 C8 -67.7(5) . . . . ?
C1 S1 N1 C15 84.3(5) . . . . ?
C1 C6 C5 C4 3.2(17) . . . . ?
C1 C2 C3 C4 0(2) . . . . ?
C22 C17 C18 C19 0.6(10) . . . . ?
C18 C17 C22 C21 -0.8(11) . . . . ?
C18 C19 C20 C21 -2.4(14) . . . . ?
C19 C20 C21 C22 2.3(15) . . . . ?
C6 C1 C2 C3 0.4(17) . . . . ?
C5 C4 C3 C2 1(2) . . . . ?
C2 C1 C6 C5 -2.1(15) . . . . ?
C3 C4 C5 C6 -2.3(18) . . . . ?
C7 C4 C5 C6 179.6(10) . . . . ?
C7 C4 C3 C2 178.7(12) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.239 0.125 0.074 12.2 2.4 ?
2 0.500 0.000 0.500 120.7 35.0 ?
3 0.761 0.875 0.926 12.2 2.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
#
_vrf_PLAT340_uj_o_gr_oxin_0m_a   
;
PROBLEM:   Low Bond Precision on  C-C Bonds ...............    0.01154 Ang.   
RESPONSE: The crystal was poorly diffracting at higher Bragg angles
and the problem could not be resolved even after collecting
fresh data set on variuos crystals.
;
# end Validation Reply Form

