# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_l1
_database_code_depnum_ccdc_archive 'CCDC 1998680'
loop_
_audit_author_name
_audit_author_address
'Marzio Rancan'
;ICMATE CNR
Italy
;
_audit_update_record             
;
2020-04-23 deposited with the CCDC.	2020-09-22 downloaded from the CCDC.
;
_audit_creation_date             2020-04-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H12 O2 S'
_chemical_formula_sum            'C17 H12 O2 S'
_chemical_formula_weight         280.33
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C18H10O2S
_chemical_oxdiff_usercomment     'L2 da DCM'
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'
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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   8.7457(4)
_cell_length_b                   6.3938(2)
_cell_length_c                   23.9293(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1338.08(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5705
_cell_measurement_temperature    299.3(2)
_cell_measurement_theta_max      30.3390
_cell_measurement_theta_min      2.8930
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.239
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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    1.392
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            15330
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.280
_diffrn_reflns_theta_min         3.186
_diffrn_ambient_temperature      299.3(2)
_diffrn_detector_area_resol_mean 16.1274
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -44.00   48.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.5482  -38.0000 -180.0000 92

#__ type_ start__ end____ width___ exp.time_
  2 omega  -91.00  -26.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.7045  -57.0000 -180.0000 65

#__ type_ start__ end____ width___ exp.time_
  3 omega  -37.00    2.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.7045   38.0000   90.0000 39

#__ type_ start__ end____ width___ exp.time_
  4 omega   -8.00   93.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.5482   77.0000  -60.0000 101

#__ type_ start__ end____ width___ exp.time_
  5 omega   34.00   99.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.5482  179.0000 -150.0000 65

#__ type_ start__ end____ width___ exp.time_
  6 omega   -8.00   93.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.5482   77.0000   90.0000 101

#__ type_ start__ end____ width___ exp.time_
  7 omega  -53.00  -14.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.7045   77.0000   60.0000 39

#__ type_ start__ end____ width___ exp.time_
  8 omega  -44.00   46.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.7045   57.0000  -30.0000 90
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0574401000
_diffrn_orient_matrix_UB_12      -0.0102618000
_diffrn_orient_matrix_UB_13      -0.0207134000
_diffrn_orient_matrix_UB_21      -0.0360867000
_diffrn_orient_matrix_UB_22      -0.0919213000
_diffrn_orient_matrix_UB_23      -0.0101289000
_diffrn_orient_matrix_UB_31      -0.0444453000
_diffrn_orient_matrix_UB_32      0.0614111000
_diffrn_orient_matrix_UB_33      -0.0185944000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.950
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                3102
_reflns_number_total             3308
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.181
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.20(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3308
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0329
_refine_ls_restrained_S_all      1.068
_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)+(0.0504P)²+0.1186P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0899
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.80(10)
 0.20(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C9(H9), C6(H6), C17(H17), C15(H15), C1(H1A), C3(H3), C12(H12),
 C2(H2), C14(H14), C13(H13)
3.b Idealised tetrahedral OH refined as rotating group:
 O1(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
S1 S 0.20685(8) 0.43408(10) 0.32633(3) 0.0543(2) Uani 1 1 d . . . . .
O2 O 0.3944(2) 0.6101(3) 0.41559(8) 0.0517(5) Uani 1 1 d . . . . .
O1 O 0.5826(2) 0.6173(2) 0.49428(9) 0.0531(4) Uani 1 1 d . . . . .
H1 H 0.517738 0.661753 0.472579 0.080 Uiso 1 1 calc GR . . . .
C5 C 0.4043(3) 0.4141(4) 0.41480(10) 0.0403(5) Uani 1 1 d . . . . .
C11 C 0.8941(3) 0.1251(4) 0.60885(10) 0.0399(5) Uani 1 1 d . . . . .
C7 C 0.5874(3) 0.4111(3) 0.49132(11) 0.0389(5) Uani 1 1 d . . . . .
C16 C 0.8410(3) 0.3335(4) 0.61751(10) 0.0399(5) Uani 1 1 d . . . . .
C10 C 0.8385(3) 0.0135(4) 0.56214(11) 0.0425(5) Uani 1 1 d . . . . .
H10 H 0.870070 -0.123879 0.556687 0.051 Uiso 1 1 calc R . . . .
C9 C 0.7409(3) 0.1004(4) 0.52526(11) 0.0404(5) Uani 1 1 d . . . . .
H9 H 0.706240 0.022571 0.494978 0.049 Uiso 1 1 calc R . . . .
C8 C 0.6903(2) 0.3113(4) 0.53231(10) 0.0368(5) Uani 1 1 d . . . . .
C6 C 0.5021(3) 0.3035(3) 0.45288(11) 0.0413(5) Uani 1 1 d . . . . .
H6 H 0.507542 0.158339 0.451443 0.050 Uiso 1 1 calc R . . . .
C4 C 0.3129(3) 0.2956(4) 0.37447(10) 0.0418(5) Uani 1 1 d . . . . .
C17 C 0.7391(4) 0.4221(3) 0.57823(13) 0.0413(5) Uani 1 1 d . . . . .
H17 H 0.704461 0.558117 0.583543 0.050 Uiso 1 1 calc R . . . .
C15 C 0.8934(3) 0.4457(5) 0.66504(12) 0.0536(7) Uani 1 1 d . . . . .
H15 H 0.858152 0.580795 0.671550 0.064 Uiso 1 1 calc R . . . .
C1 C 0.1343(4) 0.2097(5) 0.29875(13) 0.0595(7) Uani 1 1 d . . . . .
H1A H 0.065601 0.206156 0.269098 0.071 Uiso 1 1 calc R . . . .
C3 C 0.2906(3) 0.0841(4) 0.36838(12) 0.0513(6) Uani 1 1 d . . . . .
H3 H 0.337906 -0.016559 0.390469 0.062 Uiso 1 1 calc R . . . .
C12 C 1.0001(3) 0.0398(4) 0.64711(12) 0.0505(6) Uani 1 1 d . . . . .
H12 H 1.036277 -0.095462 0.641655 0.061 Uiso 1 1 calc R . . . .
C2 C 0.1880(4) 0.0375(4) 0.32488(18) 0.0596(6) Uani 1 1 d . . . . .
H2 H 0.159976 -0.097979 0.315107 0.071 Uiso 1 1 calc R . . . .
C14 C 0.9947(4) 0.3571(5) 0.70109(13) 0.0628(7) Uani 1 1 d . . . . .
H14 H 1.027640 0.432235 0.732114 0.075 Uiso 1 1 calc R . . . .
C13 C 1.0506(3) 0.1527(5) 0.69207(12) 0.0596(7) Uani 1 1 d . . . . .
H13 H 1.121450 0.094952 0.716595 0.072 Uiso 1 1 calc R . . . .


_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 C4 1.724(2) . ?
S1 C1 1.702(3) . ?
O2 C5 1.256(3) . ?
O1 H1 0.8200 . ?
O1 C7 1.321(2) . ?
C5 C6 1.436(3) . ?
C5 C4 1.464(4) . ?
C11 C16 1.426(3) . ?
C11 C10 1.412(3) . ?
C11 C12 1.412(4) . ?
C7 C8 1.476(3) . ?
C7 C6 1.369(4) . ?
C16 C17 1.413(4) . ?
C16 C15 1.421(4) . ?
C10 H10 0.9300 . ?
C10 C9 1.348(4) . ?
C9 H9 0.9300 . ?
C9 C8 1.429(3) . ?
C8 C17 1.375(4) . ?
C6 H6 0.9300 . ?
C4 C3 1.374(4) . ?
C17 H17 0.9300 . ?
C15 H15 0.9300 . ?
C15 C14 1.360(5) . ?
C1 H1A 0.9300 . ?
C1 C2 1.351(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.406(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.369(4) . ?
C2 H2 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.412(5) . ?
C13 H13 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
C1 S1 C4 91.54(14) . . ?
C7 O1 H1 109.5 . . ?
O2 C5 C6 121.5(2) . . ?
O2 C5 C4 119.3(2) . . ?
C6 C5 C4 119.3(2) . . ?
C10 C11 C16 118.3(2) . . ?
C12 C11 C16 118.7(2) . . ?
C12 C11 C10 123.0(2) . . ?
O1 C7 C8 114.5(2) . . ?
O1 C7 C6 121.4(2) . . ?
C6 C7 C8 124.1(2) . . ?
C17 C16 C11 118.9(2) . . ?
C17 C16 C15 122.2(2) . . ?
C15 C16 C11 118.9(2) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 C11 121.9(2) . . ?
C9 C10 H10 119.1 . . ?
C10 C9 H9 119.7 . . ?
C10 C9 C8 120.5(2) . . ?
C8 C9 H9 119.7 . . ?
C9 C8 C7 121.2(2) . . ?
C17 C8 C7 119.8(2) . . ?
C17 C8 C9 118.9(2) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.2(2) . . ?
C7 C6 H6 119.9 . . ?
C5 C4 S1 117.93(18) . . ?
C3 C4 S1 111.0(2) . . ?
C3 C4 C5 131.0(2) . . ?
C16 C17 H17 119.3 . . ?
C8 C17 C16 121.4(2) . . ?
C8 C17 H17 119.3 . . ?
C16 C15 H15 119.8 . . ?
C14 C15 C16 120.5(3) . . ?
C14 C15 H15 119.8 . . ?
S1 C1 H1A 123.9 . . ?
C2 C1 S1 112.2(2) . . ?
C2 C1 H1A 123.9 . . ?
C4 C3 H3 123.9 . . ?
C4 C3 C2 112.2(2) . . ?
C2 C3 H3 123.9 . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.2(3) . . ?
C13 C12 H12 119.4 . . ?
C1 C2 C3 113.1(3) . . ?
C1 C2 H2 123.5 . . ?
C3 C2 H2 123.5 . . ?
C15 C14 H14 119.5 . . ?
C15 C14 C13 120.9(3) . . ?
C13 C14 H14 119.5 . . ?
C12 C13 C14 119.8(3) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?

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 C4 C3 C2 -0.1(3) . . . . ?
S1 C1 C2 C3 -0.1(4) . . . . ?
O2 C5 C6 C7 0.1(4) . . . . ?
O2 C5 C4 S1 4.9(3) . . . . ?
O2 C5 C4 C3 -172.8(3) . . . . ?
O1 C7 C8 C9 -162.6(2) . . . . ?
O1 C7 C8 C17 17.3(3) . . . . ?
O1 C7 C6 C5 -0.3(4) . . . . ?
C5 C4 C3 C2 177.7(3) . . . . ?
C11 C16 C17 C8 0.3(4) . . . . ?
C11 C16 C15 C14 1.2(4) . . . . ?
C11 C10 C9 C8 0.1(4) . . . . ?
C11 C12 C13 C14 0.9(4) . . . . ?
C7 C8 C17 C16 -178.3(2) . . . . ?
C16 C11 C10 C9 1.8(3) . . . . ?
C16 C11 C12 C13 0.6(4) . . . . ?
C16 C15 C14 C13 0.3(5) . . . . ?
C10 C11 C16 C17 -2.0(3) . . . . ?
C10 C11 C16 C15 178.6(2) . . . . ?
C10 C11 C12 C13 -179.6(2) . . . . ?
C10 C9 C8 C7 178.0(2) . . . . ?
C10 C9 C8 C17 -1.9(4) . . . . ?
C9 C8 C17 C16 1.7(4) . . . . ?
C8 C7 C6 C5 179.6(2) . . . . ?
C6 C5 C4 S1 -175.67(18) . . . . ?
C6 C5 C4 C3 6.7(4) . . . . ?
C6 C7 C8 C9 17.4(3) . . . . ?
C6 C7 C8 C17 -162.6(2) . . . . ?
C4 S1 C1 C2 0.0(3) . . . . ?
C4 C5 C6 C7 -179.3(2) . . . . ?
C4 C3 C2 C1 0.1(4) . . . . ?
C17 C16 C15 C14 -178.2(3) . . . . ?
C15 C16 C17 C8 179.6(3) . . . . ?
C15 C14 C13 C12 -1.3(5) . . . . ?
C1 S1 C4 C5 -178.1(2) . . . . ?
C1 S1 C4 C3 0.0(2) . . . . ?
C12 C11 C16 C17 177.7(2) . . . . ?
C12 C11 C16 C15 -1.6(3) . . . . ?
C12 C11 C10 C9 -177.9(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.80(10)
2 0.20(10)

####################################################################### 
# 
# 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_l3
_database_code_depnum_ccdc_archive 'CCDC 1998682'
loop_
_audit_author_name
_audit_author_address
'Marzio Rancan'
;ICMATE CNR
Italy
;
_audit_update_record             
;
2020-04-23 deposited with the CCDC.	2020-09-22 downloaded from the CCDC.
;
_audit_creation_date             2020-04-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H14 O2 S'
_chemical_formula_sum            'C23 H14 O2 S'
_chemical_formula_weight         354.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         'O2 S1 C20 H20'
_chemical_oxdiff_usercomment     'L4 DCM/C6'
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'
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      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                   9.1371(3)
_cell_length_b                   10.1916(3)
_cell_length_c                   10.4736(3)
_cell_angle_alpha                78.929(3)
_cell_angle_beta                 65.508(3)
_cell_angle_gamma                71.717(3)
_cell_volume                     840.58(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4143
_cell_measurement_temperature    297.6(6)
_cell_measurement_theta_max      72.8770
_cell_measurement_theta_min      5.5070
_shelx_estimated_absorpt_T_max   0.772
_shelx_estimated_absorpt_T_min   0.611
_exptl_absorpt_coefficient_mu    1.821
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9770
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.808
_diffrn_reflns_theta_min         4.581
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.6(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1274
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  42.00   0.50    0.50    --    0.00 -99.00  60.00   92
  2  ω    -30.00  70.00   0.50    0.50    --    0.00  77.00-120.00  200
  3  ω     -4.00  42.00   0.50    0.50    --    0.00 -99.00 120.00   92
  4  ω     35.00 125.00   0.50    1.50    --   56.00  57.00  30.00  180
  5  ω    -14.00  86.00   0.50    1.50    --   56.00 -77.00 -60.00  200
  6  ω     18.00 113.00   0.50    1.50    --   56.00-125.00 120.00  190
  7  ω    -14.00  86.00   0.50    1.50    --   56.00 -77.00-180.00  200
  8  ω    -17.00 129.00   0.50    1.50    --   56.00   0.00 150.00  292
  9  ω     35.00 125.00   0.50    1.50    --   56.00  57.00 150.00  180
 10  ω     39.00 146.00   0.50   10.00    --  112.00 -25.00-180.00  214
 11  ω     90.00 178.00   0.50   10.00    --  112.00  50.00  60.00  176
 12  ω     40.00 150.00   0.50   10.00    --  112.00 -92.00-120.00  220
 13  ω     86.00 178.00   0.50   10.00    --  112.00  38.00  90.00  184
 14  ω     45.00 135.00   0.50   10.00    --  112.00 -64.00  30.00  180
 15  ω     45.00 135.00   0.50   10.00    --  112.00 -64.00-150.00  180
 16  ω     40.00 138.00   0.50   10.00    --  112.00 -38.00 -90.00  196
 17  ω     56.00 150.00   0.50   10.00    --  112.00 179.00 120.00  188
 18  ω     40.00 116.00   0.50   10.00    --  112.00-112.00 120.00  152
 19  ω     45.00 135.00   0.50   10.00    --  112.00 -64.00  90.00  180
 20  ω     42.00 142.00   0.50   10.00    --  112.00 -77.00-150.00  200
 21  ω     42.00 114.00   0.50   10.00    --  112.00-112.00 -60.00  144
 22  ω     41.00  70.00   0.50   10.00    --  112.00 -92.00 -60.00   58
 23  ω    106.00 150.00   0.50   10.00    --  112.00 -92.00 -60.00   88
 24  ω    130.00 177.00   0.50   10.00    --  112.00  77.00 -60.00   94
 25  ω    119.00 159.00   0.50   10.00    --  112.00  64.00   0.00   80
 26  ω     89.00 114.00   0.50   10.00    --  112.00-112.00   0.00   50
 27  ω     70.00  95.00   0.50   10.00    --  112.00-112.00-180.00   50
 28  ω    116.00 177.00   0.50   10.00    --  112.00  50.00 120.00  122
 29  ω     92.00 141.00   0.50   10.00    --  112.00 -92.00  30.00   98
 30  ω     44.00  70.00   0.50   10.00    --  112.00 -92.00  30.00   52
 31  ω     90.00 177.00   0.50   10.00    --  112.00  77.00 -30.00  174
 32  ω     76.00 121.00   0.50   10.00    --  112.00 -92.00-150.00   90
 33  ω     81.00 170.00   0.50   10.00    --  112.00  25.00 -90.00  178
 34  ω     76.00 102.00   0.50   10.00    --  112.00-112.00-150.00   52
 35  ω     40.00 116.00   0.50   10.00    --  112.00 -38.00  30.00  152
;
_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      -0.0369466000
_diffrn_orient_matrix_UB_12      0.1459584000
_diffrn_orient_matrix_UB_13      0.0451684000
_diffrn_orient_matrix_UB_21      0.0397986000
_diffrn_orient_matrix_UB_22      -0.0645816000
_diffrn_orient_matrix_UB_23      0.1312965000
_diffrn_orient_matrix_UB_31      0.1841492000
_diffrn_orient_matrix_UB_32      -0.0003773000
_diffrn_orient_matrix_UB_33      -0.0835563000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2946
_reflns_number_total             3339
_reflns_odcompleteness_completeness 96.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3339
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0433
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0860P)²+0.0539P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1344
_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 O(H) groups
2. Restrained distances
 S1A-C3A
 2.5 with sigma of 0.02
 C2-C1 \\sim C3B-C4
 with sigma of 0.02
 C3A-C4 \\sim C2-C1
 with sigma of 0.02
 C3A-C2 \\sim C3B-C1
 with sigma of 0.02
 S1B-C4 \\sim S1B-C2 \\sim S1A-C1 \\sim S1A-C4
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 S1B, C3B, H3B, C4, C1, C2, H2b, H2a, S1A, C3A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(S1B)=Sof(C3B)=Sof(H3B)=Sof(H1b)=Sof(H2b)=1-FVAR(1)
 Sof(H1a)=Sof(H2a)=Sof(S1A)=Sof(C3A)=Sof(H3A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C3B(H3B), C6(H6), C9(H9), C10(H10), C22(H22), C21(H21), C13(H13), C17(H17),
 C18(H18), C14(H14), C19(H19), C1(H1b), C1(H1a), C2(H2b), C2(H2a), C3A(H3A)
5.b Idealised tetrahedral OH refined as rotating group:
 O1(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
S1B S 0.6327(2) 0.82601(16) 1.00324(10) 0.0588(3) Uani 0.623(3) 1 d D U P A 2
C3B C 0.8355(16) 0.9773(13) 0.9042(12) 0.080(2) Uani 0.623(3) 1 d D U P A 2
H3B H 0.915965 1.021742 0.842716 0.096 Uiso 0.623(3) 1 calc R U P A 2
O2 O 0.91435(14) 0.93222(14) 0.62315(12) 0.0662(3) Uani 1 1 d . . . . .
O1 O 0.85589(14) 0.85328(14) 0.44024(12) 0.0660(3) Uani 1 1 d . . . . .
H1 H 0.902480 0.887584 0.472232 0.099 Uiso 1 1 calc GR . . . .
C12 C 0.58140(16) 0.62441(13) 0.36169(14) 0.0484(3) Uani 1 1 d . . . . .
C5 C 0.79320(17) 0.88941(15) 0.71710(15) 0.0530(3) Uani 1 1 d . . . . .
C16 C 0.64589(18) 0.52557(14) 0.25902(14) 0.0526(3) Uani 1 1 d . . . . .
C23 C 0.69075(16) 0.66105(14) 0.40476(14) 0.0494(3) Uani 1 1 d . . . . .
C8 C 0.62369(17) 0.76346(14) 0.50182(14) 0.0507(3) Uani 1 1 d . . . . .
C7 C 0.73075(17) 0.81644(15) 0.54263(15) 0.0528(3) Uani 1 1 d . . . . .
C6 C 0.69472(17) 0.83133(15) 0.68190(15) 0.0545(3) Uani 1 1 d . . . . .
H6 H 0.605211 0.802925 0.752577 0.065 Uiso 1 1 calc R . . . .
C11 C 0.40741(17) 0.68973(15) 0.41657(16) 0.0532(3) Uani 1 1 d . . . . .
C15 C 0.5380(2) 0.49351(16) 0.21117(17) 0.0603(4) Uani 1 1 d . . . . .
C4 C 0.75981(17) 0.90559(15) 0.86317(15) 0.0529(3) Uani 1 1 d D U . . .
C20 C 0.8193(2) 0.46061(15) 0.20270(16) 0.0590(3) Uani 1 1 d . . . . .
C9 C 0.45210(18) 0.82275(16) 0.55755(16) 0.0564(3) Uani 1 1 d . . . . .
H9 H 0.408460 0.887646 0.624204 0.068 Uiso 1 1 calc R . . . .
C10 C 0.34613(17) 0.78704(16) 0.51578(17) 0.0587(4) Uani 1 1 d . . . . .
H10 H 0.232255 0.828365 0.554237 0.070 Uiso 1 1 calc R . . . .
C22 C 0.86508(18) 0.58984(17) 0.34867(17) 0.0594(4) Uani 1 1 d . . . . .
H22 H 0.937889 0.609928 0.378538 0.071 Uiso 1 1 calc R . . . .
C21 C 0.92495(19) 0.49455(17) 0.25366(19) 0.0646(4) Uani 1 1 d . . . . .
H21 H 1.038075 0.449685 0.220389 0.078 Uiso 1 1 calc R . . . .
C13 C 0.3017(2) 0.65400(19) 0.3656(2) 0.0665(4) Uani 1 1 d . . . . .
H13 H 0.187880 0.696272 0.400471 0.080 Uiso 1 1 calc R . . . .
C17 C 0.6063(3) 0.39890(19) 0.1070(2) 0.0730(5) Uani 1 1 d . . . . .
H17 H 0.536542 0.376714 0.075071 0.088 Uiso 1 1 calc R . . . .
C18 C 0.7753(3) 0.33852(19) 0.0516(2) 0.0783(5) Uani 1 1 d . . . . .
H18 H 0.818410 0.276945 -0.018174 0.094 Uiso 1 1 calc R . . . .
C14 C 0.3637(2) 0.5613(2) 0.2691(2) 0.0698(4) Uani 1 1 d . . . . .
H14 H 0.291699 0.540326 0.238907 0.084 Uiso 1 1 calc R . . . .
C19 C 0.8810(3) 0.36817(18) 0.0981(2) 0.0723(4) Uani 1 1 d . . . . .
H19 H 0.994674 0.326302 0.059542 0.087 Uiso 1 1 calc R . . . .
C1 C 0.7718(3) 0.9744(2) 1.0594(2) 0.0760(5) Uani 1 1 d D U . . .
H1B H 0.801177 1.020313 1.110143 0.091 Uiso 0.623(3) 1 calc R . P A 2
H1A H 0.795431 1.015066 1.118440 0.091 Uiso 0.377(3) 1 calc R . P A 1
C2 C 0.6651(3) 0.89498(19) 1.11476(19) 0.0735(5) Uani 1 1 d D U . . .
H2B H 0.612069 0.879739 1.211479 0.088 Uiso 0.623(3) 1 calc R U P A 2
H2A H 0.610590 0.869231 1.208924 0.088 Uiso 0.377(3) 1 calc R U P A 1
S1A S 0.8567(7) 0.9994(6) 0.8973(4) 0.0744(8) Uani 0.377(3) 1 d D U P A 1
C3A C 0.6550(13) 0.8581(11) 0.9892(10) 0.075(3) Uani 0.377(3) 1 d D U P A 1
H3A H 0.583784 0.807143 0.995002 0.090 Uiso 0.377(3) 1 calc R . P A 1


_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
S1B C4 1.6972(17) . ?
S1B C2 1.637(2) . ?
C3B H3B 0.9300 . ?
C3B C4 1.371(8) . ?
C3B C1 1.480(11) . ?
O2 C5 1.2724(18) . ?
O1 H1 0.8200 . ?
O1 C7 1.3024(18) . ?
C12 C16 1.427(2) . ?
C12 C23 1.4190(19) . ?
C12 C11 1.4235(19) . ?
C5 C6 1.410(2) . ?
C5 C4 1.463(2) . ?
C16 C15 1.416(2) . ?
C16 C20 1.419(2) . ?
C23 C8 1.410(2) . ?
C23 C22 1.4394(19) . ?
C8 C7 1.4824(19) . ?
C8 C9 1.395(2) . ?
C7 C6 1.384(2) . ?
C6 H6 0.9300 . ?
C11 C10 1.393(2) . ?
C11 C13 1.440(2) . ?
C15 C17 1.404(3) . ?
C15 C14 1.432(3) . ?
C4 S1A 1.658(4) . ?
C4 C3A 1.375(9) . ?
C20 C21 1.429(2) . ?
C20 C19 1.399(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.376(2) . ?
C10 H10 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.349(2) . ?
C21 H21 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.338(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.378(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.375(3) . ?
C14 H14 0.9300 . ?
C19 H19 0.9300 . ?
C1 H1B 0.9300 . ?
C1 H1A 0.9300 . ?
C1 C2 1.338(3) . ?
C1 S1A 1.555(5) . ?
C2 H2B 0.9300 . ?
C2 H2A 0.9300 . ?
C2 C3A 1.480(10) . ?
C3A H3A 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
C2 S1B C4 92.10(10) . . ?
C4 C3B H3B 124.6 . . ?
C4 C3B C1 110.9(7) . . ?
C1 C3B H3B 124.6 . . ?
C7 O1 H1 109.5 . . ?
C23 C12 C16 120.20(13) . . ?
C23 C12 C11 120.28(13) . . ?
C11 C12 C16 119.48(13) . . ?
O2 C5 C6 121.65(14) . . ?
O2 C5 C4 116.56(13) . . ?
C6 C5 C4 121.79(12) . . ?
C15 C16 C12 120.31(14) . . ?
C15 C16 C20 119.70(14) . . ?
C20 C16 C12 119.98(14) . . ?
C12 C23 C22 118.17(13) . . ?
C8 C23 C12 118.72(12) . . ?
C8 C23 C22 123.11(13) . . ?
C23 C8 C7 122.07(12) . . ?
C9 C8 C23 119.91(13) . . ?
C9 C8 C7 117.94(13) . . ?
O1 C7 C8 116.42(13) . . ?
O1 C7 C6 122.05(13) . . ?
C6 C7 C8 121.47(12) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.26(13) . . ?
C7 C6 H6 119.9 . . ?
C12 C11 C13 118.54(14) . . ?
C10 C11 C12 118.95(13) . . ?
C10 C11 C13 122.50(14) . . ?
C16 C15 C14 118.52(15) . . ?
C17 C15 C16 118.83(16) . . ?
C17 C15 C14 122.63(16) . . ?
C3B C4 S1B 111.6(5) . . ?
C3B C4 C5 124.8(5) . . ?
C5 C4 S1B 123.45(11) . . ?
C5 C4 S1A 119.56(18) . . ?
C3A C4 C5 132.3(4) . . ?
C3A C4 S1A 108.1(4) . . ?
C16 C20 C21 118.39(14) . . ?
C19 C20 C16 119.09(16) . . ?
C19 C20 C21 122.51(16) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.27(14) . . ?
C10 C9 H9 119.4 . . ?
C11 C10 H10 119.6 . . ?
C9 C10 C11 120.80(13) . . ?
C9 C10 H10 119.6 . . ?
C23 C22 H22 119.3 . . ?
C21 C22 C23 121.31(14) . . ?
C21 C22 H22 119.3 . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.82(14) . . ?
C22 C21 H21 119.1 . . ?
C11 C13 H13 119.3 . . ?
C14 C13 C11 121.43(15) . . ?
C14 C13 H13 119.3 . . ?
C15 C17 H17 119.6 . . ?
C18 C17 C15 120.80(17) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.82(17) . . ?
C19 C18 H18 119.6 . . ?
C15 C14 H14 119.1 . . ?
C13 C14 C15 121.71(15) . . ?
C13 C14 H14 119.1 . . ?
C20 C19 H19 119.6 . . ?
C18 C19 C20 120.75(18) . . ?
C18 C19 H19 119.6 . . ?
C3B C1 H1B 125.6 . . ?
C2 C1 C3B 108.7(4) . . ?
C2 C1 H1B 125.6 . . ?
C2 C1 H1A 119.7 . . ?
C2 C1 S1A 120.5(2) . . ?
S1A C1 H1A 119.7 . . ?
S1B C2 H2B 121.8 . . ?
C1 C2 S1B 116.47(15) . . ?
C1 C2 H2B 121.8 . . ?
C1 C2 H2A 128.6 . . ?
C1 C2 C3A 102.9(3) . . ?
C3A C2 H2A 128.6 . . ?
C1 S1A C4 93.9(3) . . ?
C4 C3A C2 114.4(6) . . ?
C4 C3A H3A 122.8 . . ?
C2 C3A H3A 122.8 . . ?

_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 1.377
_oxdiff_exptl_absorpt_empirical_full_min 0.829
####################################################################### 
# 
# 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_l2
_database_code_depnum_ccdc_archive 'CCDC 1998681'
loop_
_audit_author_name
_audit_author_address
'Marzio Rancan'
;ICMATE CNR
Italy
;
_audit_update_record             
;
2020-04-23 deposited with the CCDC.	2020-09-22 downloaded from the CCDC.
;
_audit_creation_date             2020-04-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H14 O2 S'
_chemical_formula_sum            'C21 H14 O2 S'
_chemical_formula_weight         330.38
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 S1 O2'
_chemical_oxdiff_usercomment     'L3 DCM/C6'
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'
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                   6.32131(13)
_cell_length_b                   12.7658(3)
_cell_length_c                   20.1479(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1625.87(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4874
_cell_measurement_temperature    297.3(5)
_cell_measurement_theta_max      72.8310
_cell_measurement_theta_min      4.0980
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.565
_exptl_absorpt_coefficient_mu    1.839
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13259
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.743
_diffrn_reflns_theta_min         4.100
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.3(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1274
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  42.00   0.50    2.00    --    0.00 -99.00 120.00   92
  2  ω     -4.00  42.00   0.50    2.00    --    0.00 -99.00-180.00   92
  3  ω     -4.00  42.00   0.50    2.00    --    0.00 -99.00  60.00   92
  4  ω     35.00 125.00   0.50    7.50    --   56.00  57.00  60.00  180
  5  ω    -14.00  86.00   0.50    7.50    --   56.00 -77.00 120.00  200
  6  ω    -14.00  86.00   0.50    7.50    --   56.00 -77.00-120.00  200
  7  ω    -16.00  82.00   0.50    7.50    --   56.00 -38.00 -90.00  196
  8  ω    -13.00  77.00   0.50    7.50    --   56.00 -57.00 -90.00  180
  9  ω     40.00 138.00   0.50   15.00    --  112.00 -38.00   0.00  196
 10  ω     45.00 135.00   0.50   15.00    --  112.00 -64.00   0.00  180
 11  ω     90.00 178.00   0.50   15.00    --  112.00  50.00 120.00  176
 12  ω     90.00 178.00   0.50   15.00    --  112.00  50.00-180.00  176
 13  ω     42.00 134.00   0.50   15.00    --  112.00 -49.00 118.00  184
 14  ω     90.00 178.00   0.50   15.00    --  112.00  50.00-120.00  176
 15  ω     89.00 178.00   0.50   15.00    --  112.00  64.00 120.00  178
 16  ω    101.00 178.00   0.50   15.00    --  112.00 112.00 150.00  154
 17  ω     90.00 178.00   0.50   15.00    --  112.00  50.00-150.00  176
 18  ω     42.00 134.00   0.50   15.00    --  112.00 -50.00 -60.00  184
 19  ω     56.00 150.00   0.50   15.00    --  112.00 179.00 -90.00  188
 20  ω     89.00 178.00   0.50   15.00    --  112.00  64.00  30.00  178
 21  ω     42.00 110.00   0.50   15.00    --  112.00 -50.00   0.00  136
;
_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      -0.0724875000
_diffrn_orient_matrix_UB_12      -0.0714014000
_diffrn_orient_matrix_UB_13      -0.0572775000
_diffrn_orient_matrix_UB_21      0.2320887000
_diffrn_orient_matrix_UB_22      -0.0150262000
_diffrn_orient_matrix_UB_23      -0.0213519000
_diffrn_orient_matrix_UB_31      0.0174899000
_diffrn_orient_matrix_UB_32      -0.0961130000
_diffrn_orient_matrix_UB_33      0.0459077000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.716
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3008
_reflns_number_total             3233
_reflns_odcompleteness_completeness 97.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.166
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details 
;
 Flack x determined using 1196 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.014(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3233
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      1.089
_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)+(0.0598P)²+0.1465P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1022
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 C4-C3B = C2B-C1B
 1.37 with sigma of 0.01
 C3B-C2B
 1.45 with sigma of 0.01
 S1B-C4 = S1B-C1B
 1.75 with sigma of 0.01
 S1A-C2A = S1A-C4
 1.75 with sigma of 0.01
 C2A-C1A = C4-C3A
 1.37 with sigma of 0.01
 C3A-C1A
 1.45 with sigma of 0.01
 S1B-C2B \\sim S1B-C3B \\sim S1A-C3A \\sim S1A-C1B
 with sigma of 0.02
 S1A-C2B \\sim S1A-C4 \\sim S1B-C4 \\sim S1B-C1B
 with sigma of 0.02
 C1B-C2B \\sim C4-C3A \\sim C4-C3B
 with sigma of 0.02
 C3B-C2B \\sim C3A-C1B
 with sigma of 0.02
 C3A-C2B \\sim C1B-C4 \\sim C4-C2B \\sim C3B-C1B
 with sigma of 0.02
3. Restrained planarity
 C3B, C2B, C1B, S1B, C4
 with sigma of 0.1
 S1A, C3A, C1A, C2A, C4
 with sigma of 0.1
 C4, S1B, C1B, C2B, C3B
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C3B) = Uanis(C3A)
Uanis(S1B) = Uanis(S1A)
Uanis(C2B) = Uanis(C2A) = Uanis(C1A) = Uanis(C1B)
5. Others
 Sof(C3B)=Sof(H3B)=Sof(S1B)=1-FVAR(1)
 Sof(S1A)=Sof(C3A)=Sof(H3A)=FVAR(1)
 Sof(C1B)=Sof(H1B)=Sof(C2B)=Sof(H2B)=1-FVAR(2)
 Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2A)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C3B(H3B), C1B(H1B), C2B(H2B), C6(H6), C9(H9), C20(H20), C10(H10), C12(H12),
 C13(H13), C18(H18), C17(H17), C16(H16), C15(H15), C3A(H3A), C1A(H1A), C2A(H2A)
6.b Idealised tetrahedral OH refined as rotating group:
 O1(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
C3B C 0.107(3) 0.1499(13) 0.7341(13) 0.0699(12) Uani 0.109(3) 1 d D . P A 2
H3B H 0.024285 0.207174 0.745856 0.084 Uiso 0.109(3) 1 calc R . P A 2
S1B S 0.4096(17) 0.0440(8) 0.6884(8) 0.0765(3) Uani 0.109(3) 1 d D . P A 2
C4 C 0.2978(4) 0.1563(2) 0.70214(12) 0.0589(6) Uani 1 1 d D . . . .
C1B C 0.206(3) -0.0237(12) 0.7240(8) 0.0726(9) Uani 0.182(9) 1 d D . P A 2
H1B H 0.201112 -0.096307 0.727117 0.087 Uiso 0.182(9) 1 calc R . P A 2
C2B C 0.052(3) 0.0408(14) 0.7472(9) 0.0726(9) Uani 0.182(9) 1 d D . P A 2
H2B H -0.070715 0.018608 0.768375 0.087 Uiso 0.182(9) 1 calc R . P A 2
O2 O 0.2492(3) 0.33807(15) 0.70384(10) 0.0700(5) Uani 1 1 d . . . . .
O1 O 0.4794(4) 0.45832(13) 0.63673(11) 0.0705(5) Uani 1 1 d . . . . .
H1 H 0.377000 0.439566 0.658723 0.106 Uiso 1 1 calc GR . . . .
C7 C 0.5984(4) 0.37648(18) 0.62293(12) 0.0539(5) Uani 1 1 d . . . . .
C006 C 0.9573(4) 0.51156(18) 0.49982(12) 0.0531(5) Uani 1 1 d . . . . .
C6 C 0.5469(5) 0.27920(18) 0.64613(13) 0.0563(5) Uani 1 1 d . . . . .
H6 H 0.634262 0.222705 0.636223 0.068 Uiso 1 1 calc R . . . .
C8 C 0.7815(4) 0.39856(18) 0.57985(12) 0.0522(5) Uani 1 1 d . . . . .
C5 C 0.3624(4) 0.26259(19) 0.68512(12) 0.0560(6) Uani 1 1 d . . . . .
C11 C 1.1257(4) 0.4387(2) 0.49650(13) 0.0570(6) Uani 1 1 d . . . . .
C9 C 0.9491(4) 0.3266(2) 0.57468(14) 0.0591(6) Uani 1 1 d . . . . .
H9 H 0.945401 0.264797 0.599084 0.071 Uiso 1 1 calc R . . . .
C20 C 0.7875(4) 0.48979(18) 0.54275(12) 0.0526(5) Uani 1 1 d . . . . .
H20 H 0.677042 0.537606 0.546297 0.063 Uiso 1 1 calc R . . . .
C10 C 1.1164(4) 0.3467(2) 0.53427(14) 0.0624(6) Uani 1 1 d . . . . .
H10 H 1.226587 0.298601 0.531673 0.075 Uiso 1 1 calc R . . . .
C14 C 1.1448(5) 0.6214(2) 0.41773(14) 0.0662(7) Uani 1 1 d . . . . .
C12 C 1.3049(5) 0.4604(2) 0.45516(15) 0.0688(7) Uani 1 1 d . . . . .
H12 H 1.417188 0.413355 0.454077 0.083 Uiso 1 1 calc R . . . .
C19 C 0.9645(5) 0.60597(18) 0.45870(12) 0.0589(6) Uani 1 1 d . . . . .
C13 C 1.3132(5) 0.5478(3) 0.41784(16) 0.0737(8) Uani 1 1 d . . . . .
H13 H 1.431621 0.560213 0.391606 0.088 Uiso 1 1 calc R . . . .
C18 C 0.8033(6) 0.6811(2) 0.45770(15) 0.0689(7) Uani 1 1 d . . . . .
H18 H 0.685910 0.672893 0.485042 0.083 Uiso 1 1 calc R . . . .
C17 C 0.8168(7) 0.7673(2) 0.41651(16) 0.0852(10) Uani 1 1 d . . . . .
H17 H 0.707869 0.816225 0.416110 0.102 Uiso 1 1 calc R . . . .
C16 C 0.9914(8) 0.7815(2) 0.37565(16) 0.0900(12) Uani 1 1 d . . . . .
H16 H 0.998763 0.839722 0.347963 0.108 Uiso 1 1 calc R . . . .
C15 C 1.1510(7) 0.7108(2) 0.37614(16) 0.0829(10) Uani 1 1 d . . . . .
H15 H 1.267117 0.721133 0.348574 0.100 Uiso 1 1 calc R . . . .
S1A S 0.06201(14) 0.13507(8) 0.74144(5) 0.0765(3) Uani 0.891(3) 1 d D . P A 1
C3A C 0.3986(9) 0.0638(3) 0.6910(3) 0.0699(12) Uani 0.891(3) 1 d D . P A 1
H3A H 0.530640 0.059758 0.670790 0.084 Uiso 0.891(3) 1 calc R . P A 1
C1A C 0.2875(8) -0.0249(3) 0.7123(2) 0.0726(9) Uani 0.818(9) 1 d D . P A 1
H1A H 0.335092 -0.093275 0.706877 0.087 Uiso 0.818(9) 1 calc R . P A 1
C2A C 0.1038(7) 0.0009(3) 0.7415(2) 0.0726(9) Uani 0.818(9) 1 d D . P A 1
H2A H 0.010161 -0.047519 0.759606 0.087 Uiso 0.818(9) 1 calc R . P A 1


_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
C3B C4 1.369(11) . ?
C3B C2B 1.460(12) . ?
S1B C4 1.623(9) . ?
S1B C1B 1.708(11) . ?
C4 C5 1.458(4) . ?
C4 S1A 1.710(3) . ?
C4 C3A 1.361(4) . ?
C1B C2B 1.357(11) . ?
O2 C5 1.258(3) . ?
O1 C7 1.317(3) . ?
C7 C6 1.366(3) . ?
C7 C8 1.474(4) . ?
C006 C11 1.416(4) . ?
C006 C20 1.406(3) . ?
C006 C19 1.463(3) . ?
C6 C5 1.422(4) . ?
C8 C9 1.406(4) . ?
C8 C20 1.384(3) . ?
C11 C10 1.400(4) . ?
C11 C12 1.433(4) . ?
C9 C10 1.359(4) . ?
C14 C19 1.421(4) . ?
C14 C13 1.420(5) . ?
C14 C15 1.416(4) . ?
C12 C13 1.347(4) . ?
C19 C18 1.399(4) . ?
C18 C17 1.381(4) . ?
C17 C16 1.389(6) . ?
C16 C15 1.354(6) . ?
S1A C2A 1.733(5) . ?
C3A C1A 1.399(6) . ?
C1A C2A 1.343(6) . ?

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
C4 C3B C2B 110.6(9) . . ?
C4 S1B C1B 92.7(7) . . ?
C3B C4 S1B 114.3(7) . . ?
C3B C4 C5 114.4(7) . . ?
C5 C4 S1B 131.3(4) . . ?
C5 C4 S1A 120.0(2) . . ?
C3A C4 C5 129.6(3) . . ?
C3A C4 S1A 110.3(3) . . ?
C2B C1B S1B 112.2(9) . . ?
C1B C2B C3B 110.2(9) . . ?
O1 C7 C6 120.8(2) . . ?
O1 C7 C8 114.9(2) . . ?
C6 C7 C8 124.2(2) . . ?
C11 C006 C19 119.4(2) . . ?
C20 C006 C11 118.3(2) . . ?
C20 C006 C19 122.3(2) . . ?
C7 C6 C5 121.3(2) . . ?
C9 C8 C7 120.7(2) . . ?
C20 C8 C7 120.0(2) . . ?
C20 C8 C9 119.3(2) . . ?
O2 C5 C4 118.9(2) . . ?
O2 C5 C6 121.2(2) . . ?
C6 C5 C4 119.9(2) . . ?
C006 C11 C12 119.7(3) . . ?
C10 C11 C006 119.6(2) . . ?
C10 C11 C12 120.7(3) . . ?
C10 C9 C8 120.5(2) . . ?
C8 C20 C006 121.3(2) . . ?
C9 C10 C11 121.1(3) . . ?
C13 C14 C19 120.6(3) . . ?
C15 C14 C19 118.5(3) . . ?
C15 C14 C13 120.9(3) . . ?
C13 C12 C11 121.0(3) . . ?
C14 C19 C006 117.9(3) . . ?
C18 C19 C006 123.4(3) . . ?
C18 C19 C14 118.7(2) . . ?
C12 C13 C14 121.3(3) . . ?
C17 C18 C19 120.6(3) . . ?
C18 C17 C16 120.7(4) . . ?
C15 C16 C17 120.0(3) . . ?
C16 C15 C14 121.4(3) . . ?
C4 S1A C2A 91.38(18) . . ?
C4 C3A C1A 114.6(5) . . ?
C2A C1A C3A 111.8(4) . . ?
C1A C2A S1A 111.9(3) . . ?

_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 1.519
_oxdiff_exptl_absorpt_empirical_full_min 0.777
