# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_TY081_100K
_database_code_depnum_ccdc_archive 'CCDC 2194462'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Hagiwara'
;Gifu University
Japan
;
_audit_update_record             
;
2022-08-03 deposited with the CCDC.	2022-11-18 downloaded from the CCDC.
;
_audit_creation_date             2022-08-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
hagiwara@gifu-u.ac.jp
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H11 N O S'
_chemical_formula_sum            'C8 H11 N O S'
_chemical_formula_weight         169.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         C8H11NOS
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      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_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.0019(4)
_cell_length_b                   7.9707(3)
_cell_length_c                   11.5272(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.536(4)
_cell_angle_gamma                90
_cell_volume                     792.89(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6183
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.3770
_cell_measurement_theta_min      2.5480
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.345
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0112
_diffrn_reflns_av_unetI/netI     0.0095
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.832
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7728
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.832
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.314
_diffrn_reflns_theta_min         2.360
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 14.7059
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.832
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -80.00 100.00   0.50   10.00   0.00  10.00   0.00    --   360
  2  ω    -29.50  19.50   0.50   10.00    --   10.00  90.00   0.00   98
  3  ω    -29.50  19.50   0.50   10.00    --   10.00  90.00  90.00   98
  4  ω    -29.50  19.50   0.50   10.00    --   10.00  90.00 180.00   98
;
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0014889000
_diffrn_orient_matrix_UB_12      0.0780580000
_diffrn_orient_matrix_UB_13      -0.0298625000
_diffrn_orient_matrix_UB_21      -0.0066345000
_diffrn_orient_matrix_UB_22      -0.0426795000
_diffrn_orient_matrix_UB_23      -0.0552102000
_diffrn_orient_matrix_UB_31      -0.0819441000
_diffrn_orient_matrix_UB_32      0.0020203000
_diffrn_orient_matrix_UB_33      -0.0133281000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1900
_reflns_number_total             1975
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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         0.915
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1975
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.032
_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)+(0.0384P)²+1.1594P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.0971
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Others
 Sof(H8B)=Sof(S1A)=1-FVAR(1)
 Sof(H8A)=Sof(S1)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C8(H8A), C8(H8B)
3.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C5(H5A,H5B), C7(H7A,H7B)
3.c Aromatic/amide H refined with riding coordinates:
 N1(H1)
;
_atom_sites_solution_hydrogens   geom
_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
C1 C 0.18311(17) 0.58026(19) 0.44466(14) 0.0139(3) Uani 1 1 d . . . . .
C2 C 0.10559(18) 0.3904(2) 0.26482(14) 0.0147(3) Uani 1 1 d . . . . .
H2 H 0.000929 0.345551 0.220910 0.018 Uiso 1 1 calc R U . . .
C3 C 0.2241(2) 0.2466(2) 0.27377(16) 0.0200(3) Uani 1 1 d . . . . .
H3A H 0.293978 0.236574 0.357066 0.024 Uiso 1 1 calc R U . . .
H3B H 0.170975 0.138018 0.249455 0.024 Uiso 1 1 calc R U . . .
C4 C 0.31377(19) 0.3005(2) 0.18504(15) 0.0188(3) Uani 1 1 d . . . . .
H4 H 0.363145 0.206948 0.151610 0.023 Uiso 1 1 calc R U . . .
C5 C 0.1925(2) 0.4014(2) 0.09082(15) 0.0196(3) Uani 1 1 d . . . . .
H5A H 0.237239 0.461716 0.033601 0.023 Uiso 1 1 calc R U . . .
H5B H 0.103682 0.331767 0.045758 0.023 Uiso 1 1 calc R U . . .
C6 C 0.15086(19) 0.5189(2) 0.18163(14) 0.0174(3) Uani 1 1 d . . . . .
H6 H 0.069581 0.604329 0.145309 0.021 Uiso 1 1 calc R U . . .
C7 C 0.42508(19) 0.4435(2) 0.24634(16) 0.0204(3) Uani 1 1 d . . . . .
H7A H 0.498236 0.471783 0.199396 0.024 Uiso 1 1 calc R U . . .
H7B H 0.484540 0.412865 0.329884 0.024 Uiso 1 1 calc R U . . .
C8 C 0.31193(19) 0.5911(2) 0.24582(14) 0.0170(3) Uani 1 1 d . . . . .
H8A H 0.334309 0.681498 0.193019 0.020 Uiso 0.918(11) 1 calc R U P A 1
H8B H 0.336368 0.691436 0.202490 0.020 Uiso 0.082(11) 1 calc R U P A 2
N1 N 0.09548(15) 0.45989(17) 0.37911(11) 0.0138(3) Uani 1 1 d . . . . .
H1 H 0.023187 0.417554 0.408234 0.017 Uiso 1 1 calc R U . . .
O1 O 0.16648(14) 0.63167(17) 0.54145(11) 0.0215(3) Uani 1 1 d . . . . .
S1 S 0.3249(2) 0.6840(3) 0.39272(12) 0.0148(3) Uani 0.918(11) 1 d . . P A 1
S1A S 0.364(3) 0.627(4) 0.4165(18) 0.017(4) Uani 0.082(11) 1 d . . P A 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0132(7) 0.0144(7) 0.0148(7) 0.0001(5) 0.0051(5) 0.0005(5)
C2 0.0147(7) 0.0162(7) 0.0144(7) -0.0045(6) 0.0060(5) -0.0036(5)
C3 0.0237(8) 0.0157(8) 0.0221(8) 0.0004(6) 0.0088(6) 0.0023(6)
C4 0.0184(8) 0.0211(8) 0.0186(7) -0.0005(6) 0.0082(6) 0.0040(6)
C5 0.0241(8) 0.0217(8) 0.0142(7) -0.0003(6) 0.0076(6) 0.0018(6)
C6 0.0184(8) 0.0186(8) 0.0148(7) 0.0016(6) 0.0042(5) 0.0021(6)
C7 0.0165(8) 0.0214(8) 0.0242(8) -0.0023(7) 0.0073(6) 0.0001(6)
C8 0.0178(7) 0.0185(8) 0.0160(7) 0.0000(6) 0.0067(5) -0.0008(6)
N1 0.0145(6) 0.0150(6) 0.0139(6) -0.0019(5) 0.0074(4) -0.0031(5)
O1 0.0221(6) 0.0265(6) 0.0197(6) -0.0099(5) 0.0120(5) -0.0071(5)
S1 0.0144(4) 0.0157(5) 0.0155(3) -0.0038(3) 0.0064(3) -0.0038(4)
S1A 0.017(5) 0.022(8) 0.016(4) -0.012(5) 0.010(4) -0.010(6)

_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
C1 N1 1.332(2) . ?
C1 O1 1.2370(19) . ?
C1 S1 1.7629(17) . ?
C1 S1A 1.785(10) . ?
C2 H2 1.0000 . ?
C2 C3 1.549(2) . ?
C2 C6 1.535(2) . ?
C2 N1 1.4559(19) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.534(2) . ?
C4 H4 1.0000 . ?
C4 C5 1.531(2) . ?
C4 C7 1.549(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.528(2) . ?
C6 H6 1.0000 . ?
C6 C8 1.540(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.555(2) . ?
C8 H8A 1.0000 . ?
C8 H8B 1.0000 . ?
C8 S1 1.8212(17) . ?
C8 S1A 1.910(14) . ?
N1 H1 0.8800 . ?

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
N1 C1 S1 120.97(12) . . ?
N1 C1 S1A 118.1(4) . . ?
O1 C1 N1 123.09(14) . . ?
O1 C1 S1 115.86(12) . . ?
O1 C1 S1A 116.4(3) . . ?
C3 C2 H2 107.5 . . ?
C6 C2 H2 107.5 . . ?
C6 C2 C3 103.59(12) . . ?
N1 C2 H2 107.5 . . ?
N1 C2 C3 116.15(13) . . ?
N1 C2 C6 114.03(13) . . ?
C2 C3 H3A 111.1 . . ?
C2 C3 H3B 111.1 . . ?
H3A C3 H3B 109.1 . . ?
C4 C3 C2 103.38(13) . . ?
C4 C3 H3A 111.1 . . ?
C4 C3 H3B 111.1 . . ?
C3 C4 H4 115.1 . . ?
C3 C4 C7 107.27(14) . . ?
C5 C4 C3 102.46(13) . . ?
C5 C4 H4 115.1 . . ?
C5 C4 C7 100.11(14) . . ?
C7 C4 H4 115.1 . . ?
C4 C5 H5A 112.6 . . ?
C4 C5 H5B 112.6 . . ?
H5A C5 H5B 110.1 . . ?
C6 C5 C4 95.75(12) . . ?
C6 C5 H5A 112.6 . . ?
C6 C5 H5B 112.6 . . ?
C2 C6 H6 115.0 . . ?
C2 C6 C8 109.28(13) . . ?
C5 C6 C2 100.32(13) . . ?
C5 C6 H6 115.0 . . ?
C5 C6 C8 100.22(13) . . ?
C8 C6 H6 115.0 . . ?
C4 C7 H7A 111.3 . . ?
C4 C7 H7B 111.3 . . ?
C4 C7 C8 102.52(13) . . ?
H7A C7 H7B 109.2 . . ?
C8 C7 H7A 111.3 . . ?
C8 C7 H7B 111.3 . . ?
C6 C8 C7 104.20(13) . . ?
C6 C8 H8A 107.6 . . ?
C6 C8 H8B 111.7 . . ?
C6 C8 S1 113.67(12) . . ?
C6 C8 S1A 118.1(3) . . ?
C7 C8 H8A 107.6 . . ?
C7 C8 H8B 111.7 . . ?
C7 C8 S1 115.81(15) . . ?
C7 C8 S1A 98.2(11) . . ?
S1 C8 H8A 107.6 . . ?
S1A C8 H8B 111.7 . . ?
C1 N1 C2 127.45(13) . . ?
C1 N1 H1 116.3 . . ?
C2 N1 H1 116.3 . . ?
C1 S1 C8 105.29(8) . . ?
C1 S1A C8 100.9(8) . . ?

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
C2 C3 C4 C5 -29.78(16) . . . . ?
C2 C3 C4 C7 75.11(15) . . . . ?
C2 C6 C8 C7 70.98(16) . . . . ?
C2 C6 C8 S1 -55.98(18) . . . . ?
C2 C6 C8 S1A -36.6(13) . . . . ?
C3 C2 C6 C5 38.52(15) . . . . ?
C3 C2 C6 C8 -66.24(16) . . . . ?
C3 C2 N1 C1 85.30(19) . . . . ?
C3 C4 C5 C6 53.00(15) . . . . ?
C3 C4 C7 C8 -70.04(16) . . . . ?
C4 C5 C6 C2 -55.89(14) . . . . ?
C4 C5 C6 C8 56.07(14) . . . . ?
C4 C7 C8 C6 -1.65(16) . . . . ?
C4 C7 C8 S1 123.97(13) . . . . ?
C4 C7 C8 S1A 120.2(3) . . . . ?
C5 C4 C7 C8 36.52(15) . . . . ?
C5 C6 C8 C7 -33.85(15) . . . . ?
C5 C6 C8 S1 -160.81(14) . . . . ?
C5 C6 C8 S1A -141.5(13) . . . . ?
C6 C2 C3 C4 -5.36(16) . . . . ?
C6 C2 N1 C1 -35.1(2) . . . . ?
C6 C8 S1 C1 26.3(2) . . . . ?
C7 C4 C5 C6 -57.38(14) . . . . ?
C7 C8 S1 C1 -94.35(17) . . . . ?
N1 C1 S1 C8 0.7(2) . . . . ?
N1 C1 S1A C8 35(2) . . . . ?
N1 C2 C3 C4 -131.19(14) . . . . ?
N1 C2 C6 C5 165.69(13) . . . . ?
N1 C2 C6 C8 60.93(17) . . . . ?
O1 C1 N1 C2 -179.84(15) . . . . ?
O1 C1 S1 C8 -176.11(15) . . . . ?
O1 C1 S1A C8 -162.4(7) . . . . ?
S1 C1 N1 C2 3.6(2) . . . . ?
S1A C1 N1 C2 -18.1(14) . . . . ?

_shelx_res_file                  
;
TITL ty081(100k)_autored_a.res in P2(1)/c
    ty081(100k)_autored.res
    created by SHELXL-2018/3 at 20:06:56 on 02-Aug-2022
REM Old TITL TY081(100K)_autored in P2(1)/c
REM SHELXT solution in P2(1)/c: R1 0.117, Rweak 0.097, Alpha 0.027
REM <I/s> 2.036 for 121 systematic absences, Orientation as input
REM Formula found by SHELXT: C8 N O S
CELL 0.71073 9.0019 7.9707 11.5272 90 106.536 90
ZERR 4 0.0004 0.0003 0.0005 0 0.004 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H N O S
UNIT 32 44 4 4 4

L.S. 50
PLAN  1
TEMP -173
CONF
BOND
list 4
fmap 2 53
MORE -1
BOND $H
ACTA
REM <olex2.extras>
REM <HklSrc "%.\\TY081(100K)_autored.hkl">
REM </olex2.extras>

WGHT    0.038400    1.159400
FVAR       1.55831   0.91798
C1    1    0.183115    0.580261    0.444661    11.00000    0.01321    0.01445 =
         0.01482    0.00012    0.00507    0.00054
C2    1    0.105595    0.390355    0.264820    11.00000    0.01468    0.01623 =
         0.01442   -0.00445    0.00598   -0.00359
AFIX  13
H2    2    0.000929    0.345551    0.220910    11.00000   -1.20000
AFIX   0
C3    1    0.224109    0.246601    0.273772    11.00000    0.02372    0.01568 =
         0.02211    0.00036    0.00883    0.00235
AFIX  23
H3A   2    0.293978    0.236574    0.357066    11.00000   -1.20000
H3B   2    0.170975    0.138018    0.249455    11.00000   -1.20000
AFIX   0
C4    1    0.313770    0.300535    0.185040    11.00000    0.01838    0.02114 =
         0.01863   -0.00051    0.00822    0.00400
AFIX  13
H4    2    0.363145    0.206948    0.151610    11.00000   -1.20000
AFIX   0
C5    1    0.192458    0.401388    0.090819    11.00000    0.02415    0.02172 =
         0.01419   -0.00029    0.00764    0.00180
AFIX  23
H5A   2    0.237239    0.461716    0.033601    11.00000   -1.20000
H5B   2    0.103682    0.331767    0.045758    11.00000   -1.20000
AFIX   0
C6    1    0.150856    0.518886    0.181626    11.00000    0.01837    0.01859 =
         0.01481    0.00165    0.00419    0.00214
AFIX  13
H6    2    0.069581    0.604329    0.145309    11.00000   -1.20000
AFIX   0
C7    1    0.425085    0.443517    0.246344    11.00000    0.01652    0.02142 =
         0.02415   -0.00233    0.00730    0.00010
AFIX  23
H7A   2    0.498236    0.471783    0.199396    11.00000   -1.20000
H7B   2    0.484540    0.412865    0.329884    11.00000   -1.20000
AFIX   0
C8    1    0.311927    0.591107    0.245824    11.00000    0.01784    0.01845 =
         0.01600    0.00003    0.00673   -0.00083
PART 1
AFIX  13
H8A   2    0.334309    0.681498    0.193019    21.00000   -1.20000
AFIX  13
PART 2
H8B   2    0.336368    0.691436    0.202490   -21.00000   -1.20000
AFIX   0
PART 0
N1    3    0.095479    0.459892    0.379114    11.00000    0.01452    0.01497 =
         0.01394   -0.00188    0.00744   -0.00309
AFIX  43
H1    2    0.023187    0.417554    0.408234    11.00000   -1.20000
AFIX   0
O1    4    0.166484    0.631669    0.541448    11.00000    0.02206    0.02646 =
         0.01968   -0.00985    0.01203   -0.00706
PART 1
S1    5    0.324941    0.684038    0.392725    21.00000    0.01443    0.01569 =
         0.01550   -0.00385    0.00644   -0.00379
PART 2
S1A   5    0.363570    0.627329    0.416456   -21.00000    0.01661    0.02209 =
         0.01632   -0.01210    0.01013   -0.01029
HKLF 4




REM  ty081(100k)_autored_a.res in P2(1)/c
REM wR2 = 0.0971, GooF = S = 1.032, Restrained GooF = 1.032 for all data
REM R1 = 0.0409 for 1900 Fo > 4sig(Fo) and 0.0420 for all 1975 data
REM 110 parameters refined using 0 restraints

END

WGHT      0.0383      1.1597

REM Highest difference peak  0.915,  deepest hole -0.286,  1-sigma level  0.065
Q1    1   0.3008  0.3167  0.2980  11.00000  0.05    0.91
;
_shelx_res_checksum              82300
_olex2_exptl_crystal_mounting_method Fiber
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.198
_oxdiff_exptl_absorpt_empirical_full_min 0.873
