# Supplementary Information (SI) 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_6106_auto
_database_code_depnum_ccdc_archive 'CCDC 2360419'
loop_
_audit_author_name
_audit_author_address
'Liu Chen'
;China Agricultural University
China
;
_audit_update_record             
;
2024-06-04 deposited with the CCDC.	2024-09-30 downloaded from the CCDC.
;
_audit_creation_date             2024-06-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_formula_moiety         'C20 H14 O2 S'
_chemical_formula_sum            'C20 H14 O2 S'
_chemical_formula_weight         318.399
_chemical_oxdiff_formula         chons
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
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.12485 0.12449 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_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                   9.4267(14)
_cell_length_b                   19.636(2)
_cell_length_c                   9.2051(12)
_cell_angle_alpha                90
_cell_angle_beta                 110.751(16)
_cell_angle_gamma                90
_cell_volume                     1593.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3432
_cell_measurement_temperature    279.3(6)
_cell_measurement_theta_max      30.7950
_cell_measurement_theta_min      2.0820
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.11606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.327
_exptl_crystal_description       plate
_exptl_crystal_F_000             664.867
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_Laue_measured_fraction_full 0.9979
_diffrn_reflns_Laue_measured_fraction_max 0.9972
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13905
_diffrn_reflns_point_group_measured_fraction_full 0.9979
_diffrn_reflns_point_group_measured_fraction_max 0.9972
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.07
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      279.3(6)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9979
_diffrn_measured_fraction_theta_max 0.9972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  37.00   0.50    2.20    --    6.36  87.00 100.00  116
  2  ω      1.00  35.00   0.50    2.20    --    6.36 -87.00 -16.00   68
  3  ω    -17.00  36.00   0.50    2.20    --    6.36 -99.00-150.00  106
  4  ω    -69.00   9.00   0.50    2.20    --   -5.50 -38.00 -90.00  156
  5  ω     32.00  67.00   0.50    2.20    --    6.36  38.00-150.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0564249000
_diffrn_orient_matrix_UB_12      -0.0235739000
_diffrn_orient_matrix_UB_13      0.0006746000
_diffrn_orient_matrix_UB_21      0.0569892000
_diffrn_orient_matrix_UB_22      -0.0222222000
_diffrn_orient_matrix_UB_23      0.0476320000
_diffrn_orient_matrix_UB_31      -0.0045855000
_diffrn_orient_matrix_UB_32      0.0159313000
_diffrn_orient_matrix_UB_33      0.0673478000
_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              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              0
_reflns_number_gt                1934
_reflns_number_total             3249
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.2333
_refine_diff_density_min         -0.3025
_refine_diff_density_rms         0.0600
_refine_ls_d_res_high            0.8001
_refine_ls_d_res_low             9.8178
_refine_ls_goodness_of_fit_ref   1.0445
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    34
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3249
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      1.0440
_refine_ls_shift/su_max          0.0013
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0830P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1555
_olex2_refinement_description    
;
1. Shared sites
{C20, S1B}
{C20B, S1}
;
_atom_sites_solution_primary     dual
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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
C1 C 0.0551(3) 0.65163(13) 0.5953(3) 0.0834(8) Uani 1.000000 . . . .
C2 C 0.1360(2) 0.58968(11) 0.5861(2) 0.0584(5) Uani 1.000000 . . . .
C3 C 0.1290(3) 0.53450(13) 0.6777(2) 0.0689(6) Uani 1.000000 . . . .
H3 H 0.0709(3) 0.53728(13) 0.7409(2) 0.0827(8) Uiso 1.000000 R . . .
C4 C 0.2071(3) 0.47617(14) 0.6754(3) 0.0787(7) Uani 1.000000 . . . .
H4 H 0.2015(3) 0.43910(14) 0.7361(3) 0.0945(8) Uiso 1.000000 R . . .
C5 C 0.2940(3) 0.47243(12) 0.5832(3) 0.0751(7) Uani 1.000000 . . . .
H5 H 0.3484(3) 0.43292(12) 0.5834(3) 0.0901(8) Uiso 1.000000 R . . .
C6 C 0.3016(2) 0.52616(10) 0.4908(2) 0.0596(5) Uani 1.000000 . . . .
H6 H 0.3603(2) 0.52259(10) 0.4286(2) 0.0715(6) Uiso 1.000000 R . . .
C7 C 0.2216(2) 0.58610(10) 0.4897(2) 0.0508(5) Uani 1.000000 . . . .
C8 C 0.2246(3) 0.64484(10) 0.3960(3) 0.0606(6) Uani 1.000000 . . . .
C9 C 0.1496(4) 0.69965(13) 0.4090(4) 0.0959(10) Uani 1.000000 . . . .
H9 H 0.1535(4) 0.73746(13) 0.3497(4) 0.1151(11) Uiso 1.000000 R . . .
C10 C 0.3156(3) 0.64576(9) 0.2921(3) 0.0563(5) Uani 1.000000 . . . .
C11 C 0.4414(3) 0.68793(10) 0.3288(3) 0.0725(7) Uani 1.000000 . . . .
H11 H 0.4656(3) 0.71548(10) 0.4164(3) 0.0870(8) Uiso 1.000000 R . . .
C12 C 0.5310(3) 0.69029(10) 0.2402(3) 0.0706(6) Uani 1.000000 . . . .
H12 H 0.6140(3) 0.71949(10) 0.2675(3) 0.0848(8) Uiso 1.000000 R . . .
C13 C 0.4986(2) 0.64921(9) 0.1094(2) 0.0521(5) Uani 1.000000 . . . .
C14 C 0.3719(2) 0.60753(11) 0.0721(2) 0.0577(5) Uani 1.000000 . . . .
H14 H 0.3484(2) 0.58000(11) -0.0155(2) 0.0693(6) Uiso 1.000000 R . . .
C15 C 0.2786(2) 0.60503(11) 0.1596(2) 0.0564(5) Uani 1.000000 . . . .
C16 C 0.1405(3) 0.55966(14) 0.1074(3) 0.0784(7) Uani 1.000000 . . . .
H16a H 0.0814(11) 0.5692(7) 0.0007(7) 0.1176(11) Uiso 1.000000 GR . . .
H16b H 0.1719(3) 0.51284(14) 0.117(2) 0.1176(11) Uiso 1.000000 GR . . .
H16c H 0.0804(11) 0.5680(7) 0.1707(14) 0.1176(11) Uiso 1.000000 GR . . .
C17 C 0.5965(2) 0.64918(9) 0.0158(2) 0.0557(5) Uani 1.000000 . U . .
C18 C 0.7965(3) 0.67000(13) -0.0770(4) 0.0796(7) Uani 1.000000 . U . .
H18 H 0.8853(3) 0.68629(13) -0.0869(4) 0.0956(8) Uiso 1.000000 R . . .
C19 C 0.7053(4) 0.62907(14) -0.1803(4) 0.0868(8) Uani 1.000000 . U . .
H19 H 0.7252(4) 0.61468(14) -0.2675(4) 0.1041(9) Uiso 1.000000 R . . .
O1 O -0.0186(3) 0.66116(11) 0.6755(3) 0.1181(8) Uani 1.000000 . . . .
O2 O 0.0662(3) 0.70486(9) 0.5040(3) 0.1116(8) Uani 1.000000 . . . .
S1B S 0.75076(14) 0.68976(7) 0.06031(16) 0.0815(6) Uani 0.387(9) . U P 2
S1 S 0.55596(12) 0.60512(5) -0.14675(12) 0.0902(5) Uani 0.613(9) . U P 1
C20 C 0.75076(14) 0.68976(7) 0.06031(16) 0.0815(6) Uani 0.57(2) . . P 1
C20B C 0.55596(12) 0.60512(5) -0.14675(12) 0.0902(5) Uani 0.43(2) . . P 2
H20B H 0.47557(12) 0.57661(5) -0.20006(12) 0.1082(6) Uiso 0.43(2) R . P 2
H20 H 0.79931(14) 0.71753(7) 0.14528(16) 0.0978(8) Uiso 0.57(2) R . P 1


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
C1 C2 1.454(3) . ?
C1 O1 1.193(3) . ?
C1 O2 1.369(3) . ?
C2 C3 1.389(3) . ?
C2 C7 1.397(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.366(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.373(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.396(3) . ?
C7 C8 1.447(3) . ?
C8 C9 1.316(3) . ?
C8 C10 1.494(3) . ?
C9 H9 0.9300 . ?
C9 O2 1.372(3) . ?
C10 C11 1.386(3) . ?
C10 C15 1.395(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.368(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.390(3) . ?
C13 C14 1.387(3) . ?
C13 C17 1.469(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.388(3) . ?
C15 C16 1.508(3) . ?
C16 H16a 0.9600 . ?
C16 H16b 0.9600 . ?
C16 H16c 0.9600 . ?
C17 S1B 1.579(2) . ?
C17 S1 1.652(2) . ?
C17 C20 1.579(2) . ?
C17 C20B 1.652(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.308(4) . ?
C18 S1B 1.524(3) . ?
C18 C20 1.524(3) . ?
C19 H19 0.9300 . ?
C19 S1 1.615(3) . ?
C19 C20B 1.615(3) . ?
C20 H20 0.9300 . ?
C20B H20B 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
O1 C1 C2 126.8(3) . . ?
O2 C1 C2 116.6(2) . . ?
O2 C1 O1 116.6(2) . . ?
C3 C2 C1 118.6(2) . . ?
C7 C2 C1 120.82(19) . . ?
C7 C2 C3 120.6(2) . . ?
H3 C3 C2 119.91(14) . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 H3 119.91(14) . . ?
H4 C4 C3 120.10(14) . . ?
C5 C4 C3 119.8(2) . . ?
C5 C4 H4 120.10(14) . . ?
H5 C5 C4 119.51(14) . . ?
C6 C5 C4 121.0(2) . . ?
C6 C5 H5 119.51(14) . . ?
H6 C6 C5 119.79(14) . . ?
C7 C6 C5 120.4(2) . . ?
C7 C6 H6 119.79(11) . . ?
C6 C7 C2 118.02(18) . . ?
C8 C7 C2 118.46(18) . . ?
C8 C7 C6 123.52(18) . . ?
C9 C8 C7 118.2(2) . . ?
C10 C8 C7 121.89(17) . . ?
C10 C8 C9 119.81(19) . . ?
H9 C9 C8 117.73(14) . . ?
O2 C9 C8 124.5(2) . . ?
O2 C9 H9 117.73(13) . . ?
C11 C10 C8 119.14(19) . . ?
C15 C10 C8 121.97(19) . . ?
C15 C10 C11 118.89(19) . . ?
H11 C11 C10 118.98(12) . . ?
C12 C11 C10 122.0(2) . . ?
C12 C11 H11 118.98(13) . . ?
H12 C12 C11 119.86(13) . . ?
C13 C12 C11 120.3(2) . . ?
C13 C12 H12 119.86(12) . . ?
C14 C13 C12 117.55(19) . . ?
C17 C13 C12 121.12(19) . . ?
C17 C13 C14 121.32(18) . . ?
H14 C14 C13 118.50(12) . . ?
C15 C14 C13 122.99(19) . . ?
C15 C14 H14 118.50(12) . . ?
C14 C15 C10 118.22(19) . . ?
C16 C15 C10 122.54(19) . . ?
C16 C15 C14 119.23(19) . . ?
H16a C16 C15 109.5 . . ?
H16b C16 C15 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 C15 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
S1B C17 C13 124.03(17) . . ?
S1 C17 C13 122.65(16) . . ?
S1 C17 S1B 113.32(13) . . ?
C20 C17 C13 124.03(17) . . ?
C20 C17 S1B 0.0 . . ?
C20 C17 S1 113.32(13) . . ?
C20B C17 C13 122.65(16) . . ?
C20B C17 S1B 113.32(13) . . ?
C20B C17 S1 0.0 . . ?
C20B C17 C20 113.32(13) . . ?
C19 C18 H18 121.53(15) . . ?
S1B C18 H18 121.53(12) . . ?
S1B C18 C19 116.9(2) . . ?
C20 C18 H18 121.53(12) . . ?
C20 C18 C19 116.9(2) . . ?
C20 C18 S1B 0.0 . . ?
H19 C19 C18 122.16(15) . . ?
S1 C19 C18 115.7(2) . . ?
S1 C19 H19 122.16(12) . . ?
C20B C19 C18 115.7(2) . . ?
C20B C19 H19 122.16(12) . . ?
C20B C19 S1 0.0 . . ?
C9 O2 C1 121.37(19) . . ?
C18 S1B C17 99.29(16) . . ?
C19 S1 C17 94.76(14) . . ?
C18 C20 C17 99.29(16) . . ?
H20 C20 C17 130.35(9) . . ?
H20 C20 C18 130.35(12) . . ?
C19 C20B C17 94.76(14) . . ?
H20B C20B C17 132.62(8) . . ?
H20B C20B C19 132.62(12) . . ?

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
C1 C2 C3 C4 -178.1(2) . . . . ?
C1 C2 C7 C6 177.4(2) . . . . ?
C1 C2 C7 C8 -1.7(3) . . . . ?
C1 O2 C9 C8 0.2(3) . . . . ?
C2 C3 C4 C5 0.6(3) . . . . ?
C2 C7 C6 C5 0.7(2) . . . . ?
C2 C7 C8 C9 1.8(3) . . . . ?
C2 C7 C8 C10 178.81(19) . . . . ?
C3 C4 C5 C6 -1.2(3) . . . . ?
C4 C5 C6 C7 0.5(3) . . . . ?
C5 C6 C7 C8 179.8(2) . . . . ?
C6 C7 C8 C9 -177.3(3) . . . . ?
C6 C7 C8 C10 -0.3(2) . . . . ?
C7 C8 C9 O2 -1.1(3) . . . . ?
C7 C8 C10 C11 -111.3(2) . . . . ?
C7 C8 C10 C15 68.2(2) . . . . ?
C8 C10 C11 C12 178.8(2) . . . . ?
C8 C10 C15 C14 -178.1(2) . . . . ?
C8 C10 C15 C16 2.9(3) . . . . ?
C10 C11 C12 C13 -0.6(3) . . . . ?
C10 C15 C14 C13 -0.9(2) . . . . ?
C11 C12 C13 C14 1.2(3) . . . . ?
C11 C12 C13 C17 -177.8(2) . . . . ?
C12 C13 C14 C15 -0.4(2) . . . . ?
C12 C13 C17 S1B 5.1(2) . . . . ?
C12 C13 C17 S1 -175.80(18) . . . . ?
C12 C13 C17 C20 5.1(2) . . . . ?
C12 C13 C17 C20B -175.80(18) . . . . ?
C13 C14 C15 C16 178.2(2) . . . . ?
C13 C17 S1B C18 -179.96(19) . . . . ?
C13 C17 S1 C19 179.9(2) . . . . ?
C13 C17 C20 C18 -179.96(19) . . . . ?
C13 C17 C20B C19 179.9(2) . . . . ?
C17 S1B C18 C19 -0.51(19) . . . . ?
C17 S1 C19 C18 0.58(18) . . . . ?
C17 C20 C18 C19 -0.51(19) . . . . ?
C17 C20B C19 C18 0.58(18) . . . . ?


_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 4.484
_oxdiff_exptl_absorpt_empirical_full_min 0.580
loop_
_restr_U_rigid_atom_site_label_1
_restr_U_rigid_atom_site_label_2
_restr_U_rigid_target_weight_param
_restr_U_rigid_U_parallel
_restr_U_rigid_diff
C17 S1 0.0008 0.0704 -0.0006
C18 S1B 0.0008 0.0816 0.0012
C19 S1 0.0008 0.0617 0.0034

