# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_iisrx02rt3_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2257377'
loop_
_audit_author_name
_audit_author_address
'Darunee Soorukram'
;Department of Chemistry, Faculty of Science, Mahidol University
Thailand
;
_audit_update_record             
;
2023-04-19 deposited with the CCDC.	2023-08-11 downloaded from the CCDC.
;
_audit_creation_date             2021-12-23
_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        IISRX02RT
_chemical_formula_moiety         'C19 H16 F3 N O3 S'
_chemical_formula_sum            'C19 H16 F3 N O3 S'
_chemical_formula_weight         395.39
_chemical_absolute_configuration unk
_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'
F F 0.0727 0.0534 '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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   21.0440(12)
_cell_length_b                   5.1578(3)
_cell_length_c                   19.5025(11)
_cell_angle_alpha                90
_cell_angle_beta                 119.164(2)
_cell_angle_gamma                90
_cell_volume                     1848.46(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7856
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      71.90
_cell_measurement_theta_min      4.21
_shelx_estimated_absorpt_T_max   0.825
_shelx_estimated_absorpt_T_min   0.584
_exptl_absorpt_coefficient_mu    2.005
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.5548
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1197 before and 0.0704 after correction.
The Ratio of minimum to maximum transmission is 0.7363.
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    1.421
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.3
_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  0.0353
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10969
_diffrn_reflns_point_group_measured_fraction_full 0.938
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.527
_diffrn_reflns_theta_min         4.209
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'PHOTON 100 CMOS DETECTOR'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'PHOTON 100 CMOS'
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device       'κ-Geometry Diffractometer'
_diffrn_measurement_device_type  'BRUKER D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    '0.6 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'X-ray tube'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_target            Cu
_diffrn_source_type              'Micro focus tube'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.710
_reflns_Friedel_fraction_full    0.894
_reflns_Friedel_fraction_max     0.866
_reflns_number_gt                3082
_reflns_number_total             3389
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.141
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 
;
 Flack x determined using 1155 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.124(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3389
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      1.047
_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)+(0.0661P)²+0.3427P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1197
_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 Ternary CH refined with riding coordinates:
 C3(H3), C4'(H4')
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C5'(H5'A,H5'B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.42418(6) 0.3920(2) 0.24242(6) 0.1023(4) Uani 1 1 d . . . . .
F1 F 0.4444(2) 0.8208(13) 0.42000(19) 0.186(2) Uani 1 1 d . . . . .
F2 F 0.4073(2) 0.4425(11) 0.3941(3) 0.188(3) Uani 1 1 d . . . . .
F3 F 0.35178(14) 0.7427(10) 0.31131(17) 0.1620(18) Uani 1 1 d . . . . .
O1 O 0.59220(12) 0.7253(4) 0.32112(13) 0.0728(6) Uani 1 1 d . . . . .
O1' O 0.72981(10) 0.0539(5) 0.44905(11) 0.0689(5) Uani 1 1 d . . . . .
O2 O 0.63948(12) 0.1094(6) 0.47545(12) 0.0816(7) Uani 1 1 d . . . . .
N3' N 0.64850(11) 0.3582(5) 0.38117(11) 0.0541(5) Uani 1 1 d . . . . .
C1 C 0.59394(14) 0.5426(6) 0.36035(14) 0.0593(6) Uani 1 1 d . . . . .
C2 C 0.53892(17) 0.5041(9) 0.38795(18) 0.0809(10) Uani 1 1 d . . . . .
H2A H 0.554985 0.593102 0.437511 0.097 Uiso 1 1 calc R U . . .
H2B H 0.534515 0.320903 0.396097 0.097 Uiso 1 1 calc R U . . .
C2' C 0.66871(15) 0.1677(6) 0.43850(15) 0.0608(6) Uani 1 1 d . . . . .
C3 C 0.46514(16) 0.6109(9) 0.32657(17) 0.0786(9) Uani 1 1 d . . . . .
H3 H 0.473018 0.779211 0.308632 0.094 Uiso 1 1 calc R U . . .
C4 C 0.4166(2) 0.6509(15) 0.3622(3) 0.122(2) Uani 1 1 d . . . . .
C4' C 0.70361(14) 0.3913(6) 0.35623(14) 0.0570(6) Uani 1 1 d . . . . .
H4' H 0.730614 0.552200 0.378571 0.068 Uiso 1 1 calc R U . . .
C5 C 0.3949(2) 0.6135(8) 0.16336(19) 0.0848(9) Uani 1 1 d . . . . .
C5' C 0.75290(16) 0.1599(7) 0.39691(17) 0.0669(7) Uani 1 1 d . . . . .
H5'A H 0.748439 0.031227 0.358524 0.080 Uiso 1 1 calc R U . . .
H5'B H 0.803302 0.214829 0.426043 0.080 Uiso 1 1 calc R U . . .
C6 C 0.3291(2) 0.7402(11) 0.1341(2) 0.1003(13) Uani 1 1 d . . . . .
H6 H 0.299539 0.710350 0.156467 0.120 Uiso 1 1 calc R U . . .
C7 C 0.3067(3) 0.9105(13) 0.0722(2) 0.1152(15) Uani 1 1 d . . . . .
H7 H 0.262483 0.996457 0.053436 0.138 Uiso 1 1 calc R U . . .
C8 C 0.3491(3) 0.9536(12) 0.0381(2) 0.1172(17) Uani 1 1 d . . . . .
H8 H 0.333876 1.067576 -0.003954 0.141 Uiso 1 1 calc R U . . .
C9 C 0.4136(3) 0.8287(19) 0.0662(3) 0.136(2) Uani 1 1 d . . . . .
H9 H 0.442280 0.856587 0.042726 0.164 Uiso 1 1 calc R U . . .
C10 C 0.4378(3) 0.6593(15) 0.1295(3) 0.1184(18) Uani 1 1 d . . . . .
H10 H 0.482698 0.577736 0.148835 0.142 Uiso 1 1 calc R U . . .
C11 C 0.67321(15) 0.3933(6) 0.26798(15) 0.0614(6) Uani 1 1 d . . . . .
C12 C 0.6211(2) 0.2215(9) 0.22026(18) 0.0861(10) Uani 1 1 d . . . . .
H12 H 0.602148 0.102577 0.241402 0.103 Uiso 1 1 calc R U . . .
C13 C 0.5962(3) 0.2249(13) 0.1395(2) 0.1130(16) Uani 1 1 d . . . . .
H13 H 0.560870 0.106336 0.107404 0.136 Uiso 1 1 calc R U . . .
C14 C 0.6220(3) 0.3946(12) 0.1071(2) 0.1161(17) Uani 1 1 d . . . . .
H14 H 0.604383 0.395475 0.053167 0.139 Uiso 1 1 calc R U . . .
C15 C 0.6743(4) 0.5653(12) 0.1541(3) 0.1235(19) Uani 1 1 d . . . . .
H15 H 0.692356 0.683999 0.131961 0.148 Uiso 1 1 calc R U . . .
C16 C 0.7015(2) 0.5649(8) 0.2357(2) 0.0901(10) Uani 1 1 d . . . . .
H16 H 0.738160 0.679477 0.267658 0.108 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 C3 1.825(4) . ?
S001 C5 1.771(4) . ?
F1 C4 1.318(9) . ?
F2 C4 1.303(8) . ?
F3 C4 1.323(5) . ?
O1 C1 1.203(4) . ?
O1' C2' 1.335(3) . ?
O1' C5' 1.432(4) . ?
O2 C2' 1.192(3) . ?
N3' C1 1.390(4) . ?
N3' C2' 1.390(3) . ?
N3' C4' 1.470(3) . ?
C1 C2 1.509(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.528(4) . ?
C3 H3 0.9800 . ?
C3 C4 1.505(5) . ?
C4' H4' 0.9800 . ?
C4' C5' 1.526(4) . ?
C4' C11 1.516(3) . ?
C5 C6 1.379(6) . ?
C5 C10 1.373(6) . ?
C5' H5'A 0.9700 . ?
C5' H5'B 0.9700 . ?
C6 H6 0.9300 . ?
C6 C7 1.378(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.366(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.353(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.391(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.364(5) . ?
C11 C16 1.377(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.397(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.340(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.357(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.405(6) . ?
C16 H16 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
C5 S001 C3 101.27(18) . . ?
C2' O1' C5' 110.9(2) . . ?
C1 N3' C4' 119.8(2) . . ?
C2' N3' C1 127.1(2) . . ?
C2' N3' C4' 111.5(2) . . ?
O1 C1 N3' 119.1(2) . . ?
O1 C1 C2 122.6(3) . . ?
N3' C1 C2 118.3(3) . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
C1 C2 C3 109.7(2) . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
O1' C2' N3' 109.2(2) . . ?
O2 C2' O1' 122.6(3) . . ?
O2 C2' N3' 128.2(3) . . ?
S001 C3 H3 108.4 . . ?
C2 C3 S001 109.6(3) . . ?
C2 C3 H3 108.4 . . ?
C4 C3 S001 111.8(3) . . ?
C4 C3 C2 110.3(3) . . ?
C4 C3 H3 108.4 . . ?
F1 C4 F3 105.7(5) . . ?
F1 C4 C3 111.5(5) . . ?
F2 C4 F1 104.4(4) . . ?
F2 C4 F3 108.3(5) . . ?
F2 C4 C3 113.6(5) . . ?
F3 C4 C3 112.7(3) . . ?
N3' C4' H4' 109.3 . . ?
N3' C4' C5' 100.6(2) . . ?
N3' C4' C11 114.3(2) . . ?
C5' C4' H4' 109.3 . . ?
C11 C4' H4' 109.3 . . ?
C11 C4' C5' 113.6(2) . . ?
C6 C5 S001 121.2(3) . . ?
C10 C5 S001 119.9(4) . . ?
C10 C5 C6 118.9(4) . . ?
O1' C5' C4' 106.7(2) . . ?
O1' C5' H5'A 110.4 . . ?
O1' C5' H5'B 110.4 . . ?
C4' C5' H5'A 110.4 . . ?
C4' C5' H5'B 110.4 . . ?
H5'A C5' H5'B 108.6 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.7(4) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.3(5) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.3(5) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 119.3 . . ?
C8 C9 C10 121.3(5) . . ?
C10 C9 H9 119.3 . . ?
C5 C10 C9 119.5(5) . . ?
C5 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C12 C11 C4' 121.6(3) . . ?
C12 C11 C16 119.2(3) . . ?
C16 C11 C4' 119.1(3) . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.7(4) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.6(5) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.2(4) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.8(5) . . ?
C16 C15 H15 119.6 . . ?
C11 C16 C15 119.4(5) . . ?
C11 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?

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 C3 C4 F1 -176.3(4) . . . . ?
S001 C3 C4 F2 66.1(5) . . . . ?
S001 C3 C4 F3 -57.6(7) . . . . ?
S001 C5 C6 C7 -179.5(4) . . . . ?
S001 C5 C10 C9 178.4(5) . . . . ?
O1 C1 C2 C3 32.9(5) . . . . ?
N3' C1 C2 C3 -146.9(3) . . . . ?
N3' C4' C5' O1' -9.9(3) . . . . ?
N3' C4' C11 C12 -43.0(4) . . . . ?
N3' C4' C11 C16 140.1(3) . . . . ?
C1 N3' C2' O1' -170.9(2) . . . . ?
C1 N3' C2' O2 7.7(5) . . . . ?
C1 N3' C4' C5' 176.1(2) . . . . ?
C1 N3' C4' C11 -61.9(3) . . . . ?
C1 C2 C3 S001 74.0(4) . . . . ?
C1 C2 C3 C4 -162.5(4) . . . . ?
C2 C3 C4 F1 61.5(6) . . . . ?
C2 C3 C4 F2 -56.1(6) . . . . ?
C2 C3 C4 F3 -179.8(6) . . . . ?
C2' O1' C5' C4' 7.6(3) . . . . ?
C2' N3' C1 O1 165.3(3) . . . . ?
C2' N3' C1 C2 -14.8(4) . . . . ?
C2' N3' C4' C5' 9.4(3) . . . . ?
C2' N3' C4' C11 131.5(3) . . . . ?
C3 S001 C5 C6 -84.3(4) . . . . ?
C3 S001 C5 C10 96.4(4) . . . . ?
C4' N3' C1 O1 1.0(4) . . . . ?
C4' N3' C1 C2 -179.2(3) . . . . ?
C4' N3' C2' O1' -5.5(3) . . . . ?
C4' N3' C2' O2 173.1(3) . . . . ?
C4' C11 C12 C13 -178.0(4) . . . . ?
C4' C11 C16 C15 179.1(3) . . . . ?
C5 S001 C3 C2 -133.7(3) . . . . ?
C5 S001 C3 C4 103.7(3) . . . . ?
C5 C6 C7 C8 0.9(8) . . . . ?
C5' O1' C2' O2 179.8(3) . . . . ?
C5' O1' C2' N3' -1.5(3) . . . . ?
C5' C4' C11 C12 71.6(3) . . . . ?
C5' C4' C11 C16 -105.2(3) . . . . ?
C6 C5 C10 C9 -0.9(8) . . . . ?
C6 C7 C8 C9 -0.4(9) . . . . ?
C7 C8 C9 C10 -0.6(10) . . . . ?
C8 C9 C10 C5 1.3(10) . . . . ?
C10 C5 C6 C7 -0.2(7) . . . . ?
C11 C4' C5' O1' -132.4(3) . . . . ?
C11 C12 C13 C14 -0.4(7) . . . . ?
C12 C11 C16 C15 2.1(6) . . . . ?
C12 C13 C14 C15 0.9(8) . . . . ?
C13 C14 C15 C16 0.2(8) . . . . ?
C14 C15 C16 C11 -1.7(7) . . . . ?
C16 C11 C12 C13 -1.1(6) . . . . ?

_olex2_submission_original_sample_id IISRX02RT
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ii_sr_xrd_03_rt_2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2257378'
loop_
_audit_author_name
_audit_author_address
'Darunee Soorukram'
;Department of Chemistry, Faculty of Science, Mahidol University
Thailand
;
_audit_update_record             
;
2023-04-19 deposited with the CCDC.	2023-08-11 downloaded from the CCDC.
;
_audit_creation_date             2022-10-21
_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        II_SR_XRD_03_RT_2
_chemical_formula_moiety         'C17 H20 F3 N O3 S'
_chemical_formula_sum            'C17 H20 F3 N O3 S'
_chemical_formula_weight         375.40
_chemical_absolute_configuration unk
_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'
F F 0.0727 0.0534 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   5.4848(3)
_cell_length_b                   11.8755(7)
_cell_length_c                   32.4602(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2114.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      68.23
_cell_measurement_theta_min      4.61
_shelx_estimated_absorpt_T_max   0.847
_shelx_estimated_absorpt_T_min   0.847
_exptl_absorpt_coefficient_mu    1.720
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5190
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1320 before and 0.0847 after correction.
The Ratio of minimum to maximum transmission is 0.6892.
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    1.179
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_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  0.0541
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.945
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            19206
_diffrn_reflns_point_group_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.294
_diffrn_reflns_theta_min         2.722
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'PHOTON 100 CMOS DETECTOR'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'PHOTON 100 CMOS'
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device       'κ-Geometry Diffractometer'
_diffrn_measurement_device_type  'BRUKER D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    '0.6 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'X-ray tube'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_target            Cu
_diffrn_source_type              'Micro focus tube'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.691
_reflns_Friedel_fraction_full    0.936
_reflns_Friedel_fraction_max     0.934
_reflns_number_gt                3356
_reflns_number_total             3668
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.949
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 
;
 Flack x determined using 1279 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.092(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3668
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0726
_refine_ls_restrained_S_all      1.091
_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)+(0.1764P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2032
_refine_ls_wR_factor_ref         0.2141
_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:
 C3(H3), C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C5(H5A,H5B)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C13(H13)
2.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.5941(2) 0.81421(11) 0.31755(3) 0.0777(4) Uani 1 1 d . . . . .
F1 F 1.0090(16) 1.0586(4) 0.36156(19) 0.160(2) Uani 1 1 d . . . . .
F2 F 0.6386(13) 1.0670(3) 0.34247(17) 0.144(2) Uani 1 1 d . . . . .
F3 F 0.9140(15) 1.0222(4) 0.29969(15) 0.145(2) Uani 1 1 d . . . . .
O1 O 0.9286(6) 0.7033(2) 0.40322(9) 0.0701(8) Uani 1 1 d . . . . .
O2 O 0.2752(7) 0.7017(3) 0.48133(10) 0.0814(9) Uani 1 1 d . . . . .
O3 O 0.3357(9) 0.8696(3) 0.45369(12) 0.0959(13) Uani 1 1 d . . . . .
N005 N 0.5658(7) 0.7130(3) 0.43432(8) 0.0574(7) Uani 1 1 d . . . . .
C1 C 0.7525(9) 0.7594(3) 0.41048(10) 0.0598(9) Uani 1 1 d . . . . .
C2 C 0.7245(13) 0.8781(3) 0.39471(13) 0.0776(13) Uani 1 1 d . . . . .
H2A H 0.818697 0.929078 0.411783 0.093 Uiso 1 1 calc R U . . .
H2B H 0.554612 0.900412 0.396275 0.093 Uiso 1 1 calc R U . . .
C3 C 0.8121(10) 0.8860(3) 0.35015(12) 0.0689(10) Uani 1 1 d . . . . .
H3 H 0.969553 0.847399 0.347911 0.083 Uiso 1 1 calc R U . . .
C4 C 0.8460(16) 1.0076(5) 0.3379(2) 0.104(2) Uani 1 1 d . . . . .
C5 C 0.3674(11) 0.5904(4) 0.47782(13) 0.0795(13) Uani 1 1 d . . . . .
H5A H 0.244198 0.540598 0.466523 0.095 Uiso 1 1 calc R U . . .
H5B H 0.416320 0.562049 0.504597 0.095 Uiso 1 1 calc R U . . .
C6 C 0.3850(9) 0.7713(4) 0.45573(11) 0.0687(10) Uani 1 1 d . . . . .
C7 C 0.5881(9) 0.5972(3) 0.44882(10) 0.0605(9) Uani 1 1 d . . . . .
H7 H 0.739290 0.588231 0.464580 0.073 Uiso 1 1 calc R U . . .
C8 C 0.5801(9) 0.5114(3) 0.41373(11) 0.0609(9) Uani 1 1 d . . . . .
C9 C 0.7563(13) 0.4286(4) 0.41165(17) 0.0854(14) Uani 1 1 d . . . . .
H9 H 0.880766 0.426217 0.431089 0.102 Uiso 1 1 calc R U . . .
C10 C 0.7466(18) 0.3481(5) 0.3800(2) 0.110(2) Uani 1 1 d . . . . .
H10 H 0.867262 0.293405 0.377984 0.132 Uiso 1 1 calc R U . . .
C11 C 0.5610(17) 0.3504(5) 0.3525(2) 0.105(2) Uani 1 1 d . . . . .
H11 H 0.550437 0.294628 0.332468 0.126 Uiso 1 1 calc R U . . .
C12 C 0.3905(16) 0.4331(5) 0.35378(16) 0.0960(18) Uani 1 1 d . . . . .
H12 H 0.269250 0.435862 0.333774 0.115 Uiso 1 1 calc R U . . .
C13 C 0.3958(12) 0.5139(4) 0.38493(13) 0.0759(12) Uani 1 1 d . . . . .
H13 H 0.275792 0.569113 0.386244 0.091 Uiso 1 1 calc R U . . .
C14 C 0.7728(10) 0.7259(5) 0.28150(12) 0.0775(12) Uani 1 1 d . . . . .
C15 C 0.9303(12) 0.6413(5) 0.30486(15) 0.0839(13) Uani 1 1 d . . . . .
H15A H 1.046722 0.680933 0.321518 0.126 Uiso 1 1 calc R U . . .
H15B H 1.014675 0.594052 0.285563 0.126 Uiso 1 1 calc R U . . .
H15C H 0.828493 0.595704 0.322201 0.126 Uiso 1 1 calc R U . . .
C16 C 0.5755(14) 0.6615(8) 0.2578(2) 0.112(2) Uani 1 1 d . . . . .
H16A H 0.475973 0.620231 0.276891 0.168 Uiso 1 1 calc R U . . .
H16B H 0.651152 0.610115 0.238910 0.168 Uiso 1 1 calc R U . . .
H16C H 0.475847 0.713825 0.242833 0.168 Uiso 1 1 calc R U . . .
C17 C 0.9229(14) 0.7964(6) 0.25265(17) 0.1007(18) Uani 1 1 d . . . . .
H17A H 0.820325 0.851084 0.239478 0.151 Uiso 1 1 calc R U . . .
H17B H 0.995864 0.748847 0.232152 0.151 Uiso 1 1 calc R U . . .
H17C H 1.048550 0.834235 0.267891 0.151 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 C3 1.810(5) . ?
S1 C14 1.852(5) . ?
F1 C4 1.326(10) . ?
F2 C4 1.347(10) . ?
F3 C4 1.305(8) . ?
O1 C1 1.197(5) . ?
O2 C5 1.420(6) . ?
O2 C6 1.318(6) . ?
O3 C6 1.201(6) . ?
N005 C1 1.396(6) . ?
N005 C6 1.395(5) . ?
N005 C7 1.460(5) . ?
C1 C2 1.508(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.527(6) . ?
C3 H3 0.9800 . ?
C3 C4 1.510(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C7 1.535(7) . ?
C7 H7 0.9800 . ?
C7 C8 1.528(4) . ?
C8 C9 1.380(7) . ?
C8 C13 1.377(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.404(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.355(11) . ?
C11 H11 0.9300 . ?
C11 C12 1.357(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.394(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.527(8) . ?
C14 C16 1.532(9) . ?
C14 C17 1.502(8) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 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
C3 S1 C14 106.6(2) . . ?
C6 O2 C5 111.7(4) . . ?
C1 N005 C7 119.3(3) . . ?
C6 N005 C1 127.0(3) . . ?
C6 N005 C7 111.5(3) . . ?
O1 C1 N005 118.8(3) . . ?
O1 C1 C2 122.4(4) . . ?
N005 C1 C2 118.8(4) . . ?
C1 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
C1 C2 C3 110.3(3) . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
S1 C3 H3 108.6 . . ?
C2 C3 S1 108.5(4) . . ?
C2 C3 H3 108.6 . . ?
C4 C3 S1 112.2(4) . . ?
C4 C3 C2 110.3(4) . . ?
C4 C3 H3 108.6 . . ?
F1 C4 F2 105.4(6) . . ?
F1 C4 C3 111.5(6) . . ?
F2 C4 C3 111.6(6) . . ?
F3 C4 F1 107.3(7) . . ?
F3 C4 F2 106.1(6) . . ?
F3 C4 C3 114.4(5) . . ?
O2 C5 H5A 110.5 . . ?
O2 C5 H5B 110.5 . . ?
O2 C5 C7 106.4(4) . . ?
H5A C5 H5B 108.6 . . ?
C7 C5 H5A 110.5 . . ?
C7 C5 H5B 110.5 . . ?
O2 C6 N005 109.2(4) . . ?
O3 C6 O2 122.8(4) . . ?
O3 C6 N005 127.9(5) . . ?
N005 C7 C5 100.4(4) . . ?
N005 C7 H7 110.0 . . ?
N005 C7 C8 112.7(3) . . ?
C5 C7 H7 110.0 . . ?
C8 C7 C5 113.5(4) . . ?
C8 C7 H7 110.0 . . ?
C9 C8 C7 119.4(4) . . ?
C13 C8 C7 120.9(4) . . ?
C13 C8 C9 119.7(4) . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.6(6) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.8(6) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.8(5) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(6) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C12 119.5(5) . . ?
C8 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C15 C14 S1 111.0(3) . . ?
C15 C14 C16 108.7(6) . . ?
C16 C14 S1 103.1(4) . . ?
C17 C14 S1 111.7(4) . . ?
C17 C14 C15 111.5(5) . . ?
C17 C14 C16 110.7(5) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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 C3 C4 F1 -179.0(5) . . . . ?
S1 C3 C4 F2 63.4(6) . . . . ?
S1 C3 C4 F3 -57.0(9) . . . . ?
O1 C1 C2 C3 41.6(7) . . . . ?
O2 C5 C7 N005 -8.8(4) . . . . ?
O2 C5 C7 C8 -129.3(4) . . . . ?
N005 C1 C2 C3 -138.2(4) . . . . ?
N005 C7 C8 C9 130.8(5) . . . . ?
N005 C7 C8 C13 -51.0(6) . . . . ?
C1 N005 C6 O2 -166.8(4) . . . . ?
C1 N005 C6 O3 10.4(7) . . . . ?
C1 N005 C7 C5 172.1(3) . . . . ?
C1 N005 C7 C8 -66.8(5) . . . . ?
C1 C2 C3 S1 71.4(5) . . . . ?
C1 C2 C3 C4 -165.4(5) . . . . ?
C2 C3 C4 F1 60.0(8) . . . . ?
C2 C3 C4 F2 -57.6(8) . . . . ?
C2 C3 C4 F3 -178.1(7) . . . . ?
C3 S1 C14 C15 59.3(5) . . . . ?
C3 S1 C14 C16 175.4(4) . . . . ?
C3 S1 C14 C17 -65.7(4) . . . . ?
C5 O2 C6 O3 -179.7(5) . . . . ?
C5 O2 C6 N005 -2.4(5) . . . . ?
C5 C7 C8 C9 -115.9(5) . . . . ?
C5 C7 C8 C13 62.3(5) . . . . ?
C6 O2 C5 C7 7.4(5) . . . . ?
C6 N005 C1 O1 160.1(4) . . . . ?
C6 N005 C1 C2 -20.0(6) . . . . ?
C6 N005 C7 C5 7.9(4) . . . . ?
C6 N005 C7 C8 129.0(4) . . . . ?
C7 N005 C1 O1 -1.4(5) . . . . ?
C7 N005 C1 C2 178.4(4) . . . . ?
C7 N005 C6 O2 -4.0(5) . . . . ?
C7 N005 C6 O3 173.2(5) . . . . ?
C7 C8 C9 C10 178.6(6) . . . . ?
C7 C8 C13 C12 -178.6(5) . . . . ?
C8 C9 C10 C11 -1.8(11) . . . . ?
C9 C8 C13 C12 -0.5(8) . . . . ?
C9 C10 C11 C12 3.4(12) . . . . ?
C10 C11 C12 C13 -3.5(12) . . . . ?
C11 C12 C13 C8 2.0(10) . . . . ?
C13 C8 C9 C10 0.4(9) . . . . ?
C14 S1 C3 C2 -134.8(3) . . . . ?
C14 S1 C3 C4 103.1(5) . . . . ?

_olex2_submission_original_sample_id II_SR_XRD_03_RT_2
_olex2_submission_special_instructions 'No special instructions were received'
