# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_exp_10971
_audit_block_doi                 10.5517/ccdc.csd.cc2jcbmw
_database_code_depnum_ccdc_archive 'CCDC 2334598'
loop_
_audit_author_name
_audit_author_address
'Yao Zhou'
;Hubei Normal University
China
;
_audit_update_record             
;
2024-02-22 deposited with the CCDC.	2024-04-12 downloaded from the CCDC.
;
_audit_creation_date             2022-04-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_chemical_formula_moiety         'C11 H14 N2 O S'
_chemical_formula_sum            'C11 H14 N2 O S'
_chemical_formula_weight         222.31
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   6.5838(10)
_cell_length_b                   13.518(3)
_cell_length_c                   25.245(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.01
_cell_angle_gamma                90
_cell_volume                     2246.9(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2999
_cell_measurement_theta_max      26.4180
_cell_measurement_theta_min      3.4490
_exptl_absorpt_coefficient_mu    0.263
_exptl_absorpt_correction_T_max  1.00000
_exptl_crystal_description       block
_cell_measurement_temperature    298
_diffrn_ambient_temperature      298
_exptl_absorpt_correction_T_min  0.53067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.3143
_exptl_crystal_F_000             945.3285
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            18512
_diffrn_reflns_theta_full        24.9851
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.42
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1213
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_measured_fraction_theta_max 0.9980
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0063691000
_diffrn_orient_matrix_UB_12      0.0180292000
_diffrn_orient_matrix_UB_13      -0.0263283000
_diffrn_orient_matrix_UB_21      0.0303777000
_diffrn_orient_matrix_UB_22      -0.0476365000
_diffrn_orient_matrix_UB_23      -0.0088885000
_diffrn_orient_matrix_UB_31      -0.1031089000
_diffrn_orient_matrix_UB_32      -0.0128538000
_diffrn_orient_matrix_UB_33      -0.0040289000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              7
_reflns_limit_h_min              -7
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              30
_reflns_limit_l_min              0
_reflns_number_gt                2680
_reflns_number_total             3940
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.3231
_refine_diff_density_min         -0.3915
_refine_diff_density_rms         0.0707
_refine_ls_d_res_high            0.8413
_refine_ls_d_res_low             5.9586
_refine_ls_goodness_of_fit_ref   1.0500
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    41
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3940
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0513
_refine_ls_restrained_S_all      1.0500
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1441
_refine_ls_wR_factor_ref         0.1747
_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 Secondary CH2 refined with riding coordinates:
 C00G(H00a,H00b), C00Q(H00s,H00t), C00T(H00x,H00y)
2.b Aromatic/amide H refined with riding coordinates:
 C00E(H00n), C00H(H00H), C00I(H00o), C00J(H00q), C00K(H00K), C00M(H00M),
 C00N(H00r), C00P(H00P)
2.c Idealised Me refined as rotating group:
 C00O(H00e,H00f,H00g), C00R(H00i,H00j,H00l), C00S(H00u,H00v,H00w), C00U(H00z,H,
 Ha)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
S001 S 0.46605(11) 0.70491(7) 0.44863(3) 0.0567(3) Uani 1.000000 .
S002 S 0.98826(13) 0.57972(8) 0.05579(3) 0.0680(3) Uani 1.000000 .
O003 O 0.6575(3) 0.74627(17) 0.30237(8) 0.0568(6) Uani 1.000000 .
O004 O 0.8509(3) 0.53910(17) 0.20499(8) 0.0647(6) Uani 1.000000 .
N005 N 0.3274(3) 0.71198(18) 0.31815(8) 0.0431(6) Uani 1.000000 .
N006 N 0.0921(3) 0.6932(2) 0.39470(10) 0.0501(7) Uani 1.000000 .
N007 N 1.1746(3) 0.57324(19) 0.18204(9) 0.0499(6) Uani 1.000000 .
C008 C 0.5976(3) 0.6093(2) 0.35742(10) 0.0378(6) Uani 1.000000 .
N009 N 1.3820(4) 0.5897(2) 0.10029(13) 0.0694(8) Uani 1.000000 .
C00A C 0.8943(3) 0.6769(2) 0.14939(10) 0.0369(6) Uani 1.000000 .
C00B C 0.5278(4) 0.6953(2) 0.32455(10) 0.0405(7) Uani 1.000000 .
C00C C 0.9732(4) 0.5898(2) 0.18029(10) 0.0417(7) Uani 1.000000 .
C00D C 0.5903(3) 0.6096(2) 0.41291(10) 0.0435(7) Uani 1.000000 .
C00E C 0.8050(4) 0.7531(2) 0.17833(11) 0.0479(8) Uani 1.000000 .
H00n H 0.8091(4) 0.7518(2) 0.21514(11) 0.0575(9) Uiso 1.000000 R
C00F C 0.8864(4) 0.6783(2) 0.09433(11) 0.0462(7) Uani 1.000000 .
C00G C 0.1631(4) 0.6565(2) 0.34456(11) 0.0479(8) Uani 1.000000 .
H00a H 0.0481(4) 0.6540(2) 0.32057(11) 0.0575(9) Uiso 1.000000 R
H00b H 0.2094(4) 0.5891(2) 0.34972(11) 0.0575(9) Uiso 1.000000 R
C00H C 0.6985(4) 0.5330(2) 0.33108(12) 0.0511(8) Uani 1.000000 .
H00H H 0.7032(4) 0.5320(2) 0.29426(12) 0.0613(10) Uiso 1.000000 R
C00I C 0.7103(4) 0.8310(3) 0.15253(14) 0.0594(9) Uani 1.000000 .
H00o H 0.6530(4) 0.8825(3) 0.17186(14) 0.0713(11) Uiso 1.000000 R
C00J C 0.7874(4) 0.7568(3) 0.06905(13) 0.0599(9) Uani 1.000000 .
H00q H 0.7796(4) 0.7583(3) 0.03228(13) 0.0719(11) Uiso 1.000000 R
C00K C 0.6874(4) 0.5342(3) 0.44070(13) 0.0580(9) Uani 1.000000 .
H00K H 0.6851(4) 0.5345(3) 0.47754(13) 0.0697(11) Uiso 1.000000 R
C00L C 0.1975(4) 0.6603(3) 0.43998(13) 0.0576(9) Uani 1.000000 .
C00M C 0.7920(4) 0.4584(3) 0.36012(16) 0.0668(10) Uani 1.000000 .
H00M H 0.8587(4) 0.4073(3) 0.34259(16) 0.0802(12) Uiso 1.000000 R
C00N C 0.7018(4) 0.8315(3) 0.09824(15) 0.0669(10) Uani 1.000000 .
H00r H 0.6369(4) 0.8833(3) 0.08093(15) 0.0803(12) Uiso 1.000000 R
C00O C 0.2715(5) 0.7928(3) 0.28180(13) 0.0632(9) Uani 1.000000 .
H00e H 0.304(3) 0.8552(3) 0.2978(4) 0.0948(14) Uiso 1.000000 GR
H00f H 0.346(3) 0.7858(10) 0.2493(3) 0.0948(14) Uiso 1.000000 GR
H00g H 0.1284(8) 0.7900(10) 0.2746(7) 0.0948(14) Uiso 1.000000 GR
C00P C 0.7865(4) 0.4594(3) 0.41446(16) 0.0688(10) Uani 1.000000 .
H00P H 0.8500(4) 0.4094(3) 0.43356(16) 0.0825(12) Uiso 1.000000 R
C00Q C 1.3288(4) 0.6274(3) 0.15125(14) 0.0623(9) Uani 1.000000 .
H00s H 1.2810(4) 0.6947(3) 0.14664(14) 0.0747(11) Uiso 1.000000 R
H00t H 1.4517(4) 0.6305(3) 0.17237(14) 0.0747(11) Uiso 1.000000 R
C00R C 0.0290(5) 0.7963(3) 0.39594(14) 0.0686(10) Uani 1.000000 .
H00i H 0.1463(6) 0.8381(3) 0.3932(10) 0.1029(15) Uiso 1.000000 GR
H00j H -0.061(3) 0.8092(5) 0.3668(6) 0.1029(15) Uiso 1.000000 GR
H00l H -0.040(3) 0.8096(5) 0.4286(4) 0.1029(15) Uiso 1.000000 GR
C00S C 1.2425(6) 0.4928(3) 0.21713(15) 0.0764(11) Uani 1.000000 .
H00u H 1.168(3) 0.4956(12) 0.2498(4) 0.1147(17) Uiso 1.000000 GR
H00v H 1.219(4) 0.4302(3) 0.2002(5) 0.1147(17) Uiso 1.000000 GR
H00w H 1.3850(10) 0.5000(11) 0.2242(9) 0.1147(17) Uiso 1.000000 GR
C00T C 1.2597(5) 0.6189(3) 0.05668(14) 0.0798(12) Uani 1.000000 .
H00x H 1.3232(5) 0.5940(3) 0.02469(14) 0.0958(14) Uiso 1.000000 R
H00y H 1.2630(5) 0.6905(3) 0.05469(14) 0.0958(14) Uiso 1.000000 R
C00U C 1.4510(5) 0.4868(3) 0.09926(18) 0.0883(13) Uani 1.000000 .
H00z H 1.549(3) 0.4765(6) 0.1269(7) 0.1324(19) Uiso 1.000000 GR
H H 1.3371(9) 0.4436(3) 0.1047(12) 0.1324(19) Uiso 1.000000 GR
Ha H 1.512(4) 0.4728(7) 0.0656(4) 0.1324(19) Uiso 1.000000 GR
H00c H 0.215(4) 0.584(3) 0.4420(10) 0.058(9) Uiso 1.000000 .
H00d H 0.131(4) 0.685(2) 0.4735(10) 0.046(7) Uiso 1.000000 .


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 C00D 1.773(3) . ?
S001 C00L 1.881(3) . ?
S002 C00F 1.782(3) . ?
S002 C00T 1.864(4) . ?
O003 C00B 1.232(3) . ?
O004 C00C 1.227(3) . ?
N005 C00B 1.348(3) . ?
N005 C00G 1.476(3) . ?
N005 C00O 1.473(4) . ?
N006 C00G 1.438(4) . ?
N006 C00L 1.409(4) . ?
N006 C00R 1.455(4) . ?
N007 C00C 1.345(3) . ?
N007 C00Q 1.473(4) . ?
N007 C00S 1.472(4) . ?
C008 C00B 1.500(4) . ?
C008 C00D 1.402(4) . ?
C008 C00H 1.396(4) . ?
N009 C00Q 1.427(4) . ?
N009 C00T 1.420(4) . ?
N009 C00U 1.464(5) . ?
C00A C00C 1.505(4) . ?
C00A C00E 1.394(4) . ?
C00A C00F 1.391(4) . ?
C00D C00K 1.392(4) . ?
C00E H00n 0.9300 . ?
C00E C00I 1.386(4) . ?
C00F C00J 1.399(4) . ?
C00G H00a 0.9700 . ?
C00G H00b 0.9700 . ?
C00H H00H 0.9300 . ?
C00H C00M 1.390(5) . ?
C00I H00o 0.9300 . ?
C00I C00N 1.372(5) . ?
C00J H00q 0.9300 . ?
C00J C00N 1.371(5) . ?
C00K H00K 0.9300 . ?
C00K C00P 1.373(5) . ?
C00L H00c 1.04(4) . ?
C00L H00d 1.01(3) . ?
C00M H00M 0.9300 . ?
C00M C00P 1.372(5) . ?
C00N H00r 0.9300 . ?
C00O H00e 0.9600 . ?
C00O H00f 0.9600 . ?
C00O H00g 0.9600 . ?
C00P H00P 0.9300 . ?
C00Q H00s 0.9700 . ?
C00Q H00t 0.9700 . ?
C00R H00i 0.9600 . ?
C00R H00j 0.9600 . ?
C00R H00l 0.9600 . ?
C00S H00u 0.9600 . ?
C00S H00v 0.9600 . ?
C00S H00w 0.9600 . ?
C00T H00x 0.9700 . ?
C00T H00y 0.9700 . ?
C00U H00z 0.9600 . ?
C00U H 0.9600 . ?
C00U Ha 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
C00L S001 C00D 98.14(15) . . ?
C00T S002 C00F 98.15(15) . . ?
C00G N005 C00B 125.3(2) . . ?
C00O N005 C00B 116.3(2) . . ?
C00O N005 C00G 118.4(2) . . ?
C00L N006 C00G 116.4(2) . . ?
C00R N006 C00G 116.2(3) . . ?
C00R N006 C00L 115.2(3) . . ?
C00Q N007 C00C 125.4(2) . . ?
C00S N007 C00C 116.2(3) . . ?
C00S N007 C00Q 118.4(3) . . ?
C00D C008 C00B 122.7(3) . . ?
C00H C008 C00B 117.1(2) . . ?
C00H C008 C00D 119.6(3) . . ?
C00T N009 C00Q 117.4(3) . . ?
C00U N009 C00Q 115.6(3) . . ?
C00U N009 C00T 115.2(3) . . ?
C00E C00A C00C 116.9(2) . . ?
C00F C00A C00C 122.8(3) . . ?
C00F C00A C00E 119.8(3) . . ?
N005 C00B O003 122.0(3) . . ?
C008 C00B O003 118.2(2) . . ?
C008 C00B N005 119.7(2) . . ?
N007 C00C O004 122.5(3) . . ?
C00A C00C O004 118.3(2) . . ?
C00A C00C N007 119.2(2) . . ?
C008 C00D S001 121.7(2) . . ?
C00K C00D S001 119.2(2) . . ?
C00K C00D C008 119.1(3) . . ?
H00n C00E C00A 119.82(16) . . ?
C00I C00E C00A 120.4(3) . . ?
C00I C00E H00n 119.82(19) . . ?
C00A C00F S002 121.4(2) . . ?
C00J C00F S002 119.6(2) . . ?
C00J C00F C00A 118.9(3) . . ?
N006 C00G N005 117.5(2) . . ?
H00a C00G N005 107.94(13) . . ?
H00a C00G N006 107.94(13) . . ?
H00b C00G N005 107.94(15) . . ?
H00b C00G N006 107.94(16) . . ?
H00b C00G H00a 107.2 . . ?
H00H C00H C008 120.15(17) . . ?
C00M C00H C008 119.7(3) . . ?
C00M C00H H00H 120.1(2) . . ?
H00o C00I C00E 120.28(19) . . ?
C00N C00I C00E 119.4(3) . . ?
C00N C00I H00o 120.3(2) . . ?
H00q C00J C00F 119.84(19) . . ?
C00N C00J C00F 120.3(3) . . ?
C00N C00J H00q 119.84(19) . . ?
H00K C00K C00D 119.55(19) . . ?
C00P C00K C00D 120.9(3) . . ?
C00P C00K H00K 119.6(2) . . ?
N006 C00L S001 117.1(2) . . ?
H00c C00L S001 102.2(15) . . ?
H00c C00L N006 114.0(15) . . ?
H00d C00L S001 101.8(14) . . ?
H00d C00L N006 111.4(15) . . ?
H00d C00L H00c 109(2) . . ?
H00M C00M C00H 119.7(2) . . ?
C00P C00M C00H 120.5(3) . . ?
C00P C00M H00M 119.7(2) . . ?
C00J C00N C00I 121.1(3) . . ?
H00r C00N C00I 119.4(2) . . ?
H00r C00N C00J 119.45(19) . . ?
H00e C00O N005 109.5 . . ?
H00f C00O N005 109.5 . . ?
H00f C00O H00e 109.5 . . ?
H00g C00O N005 109.5 . . ?
H00g C00O H00e 109.5 . . ?
H00g C00O H00f 109.5 . . ?
C00M C00P C00K 120.2(3) . . ?
H00P C00P C00K 119.9(2) . . ?
H00P C00P C00M 119.9(2) . . ?
N009 C00Q N007 117.9(3) . . ?
H00s C00Q N007 107.84(16) . . ?
H00s C00Q N009 107.84(19) . . ?
H00t C00Q N007 107.84(15) . . ?
H00t C00Q N009 107.84(15) . . ?
H00t C00Q H00s 107.2 . . ?
H00i C00R N006 109.5 . . ?
H00j C00R N006 109.5 . . ?
H00j C00R H00i 109.5 . . ?
H00l C00R N006 109.5 . . ?
H00l C00R H00i 109.5 . . ?
H00l C00R H00j 109.5 . . ?
H00u C00S N007 109.5 . . ?
H00v C00S N007 109.5 . . ?
H00v C00S H00u 109.5 . . ?
H00w C00S N007 109.5 . . ?
H00w C00S H00u 109.5 . . ?
H00w C00S H00v 109.5 . . ?
N009 C00T S002 118.3(2) . . ?
H00x C00T S002 107.74(11) . . ?
H00x C00T N009 107.74(17) . . ?
H00y C00T S002 107.74(13) . . ?
H00y C00T N009 107.7(2) . . ?
H00y C00T H00x 107.1 . . ?
H00z C00U N009 109.5 . . ?
H C00U N009 109.5 . . ?
H C00U H00z 109.5 . . ?
Ha C00U N009 109.5 . . ?
Ha C00U H00z 109.5 . . ?
Ha C00U H 109.5 . . ?

_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.875
_oxdiff_exptl_absorpt_empirical_full_min 0.649
