# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_exp_2326
_database_code_depnum_ccdc_archive 'CCDC 2130032'
loop_
_audit_author_name
_audit_author_address
Lin-liao
;ecnu
China
;
_audit_update_record             
;
2021-12-20 deposited with the CCDC.	2022-09-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H23 F O4'
_chemical_formula_weight         358.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.0920(2)
_cell_length_b                   5.94840(10)
_cell_length_c                   19.5057(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.051(2)
_cell_angle_gamma                90
_cell_volume                     929.64(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_F_000             380
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.778
_shelx_estimated_absorpt_T_min   0.789
_shelx_estimated_absorpt_T_max   0.886
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18308
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.579
_diffrn_reflns_theta_max         67.052
_diffrn_reflns_theta_full        67.052
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             3278
_reflns_number_gt                3105
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.803
_reflns_Friedel_fraction_max     0.991
_reflns_Friedel_fraction_full    0.991

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0388P)²+0.0412P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.0031(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 1319 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3278
_refine_ls_number_parameters     239
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0733
_refine_ls_wR_factor_gt          0.0721
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
F1 F 0.68937(15) 0.70417(19) 0.85816(6) 0.0326(3) Uani 1 1 d . . . . .
O1 O 0.4801(2) 0.2064(3) 0.87348(7) 0.0382(4) Uani 1 1 d . . . . .
O2 O 0.6782(2) 0.3848(3) 0.94645(7) 0.0404(4) Uani 1 1 d . . . . .
O3 O 0.9348(2) 0.5042(3) 0.80727(9) 0.0444(4) Uani 1 1 d . . . . .
O4 O 0.79613(17) 0.1766(2) 0.79996(7) 0.0306(3) Uani 1 1 d . . . . .
C1 C 0.8037(2) 0.8740(3) 0.47846(10) 0.0252(4) Uani 1 1 d . . . . .
C2 C 0.8750(3) 0.9676(4) 0.42251(10) 0.0293(4) Uani 1 1 d . . . . .
H2 H 0.929733 1.105232 0.428076 0.035 Uiso 1 1 calc R U . . .
C3 C 0.8643(3) 0.8582(4) 0.36073(11) 0.0324(5) Uani 1 1 d . . . . .
H3 H 0.912668 0.920696 0.324604 0.039 Uiso 1 1 calc R U . . .
C4 C 0.7801(3) 0.6503(4) 0.35133(10) 0.0337(5) Uani 1 1 d . . . . .
H4 H 0.771483 0.578189 0.308677 0.040 Uiso 1 1 calc R U . . .
C5 C 0.7112(3) 0.5542(4) 0.40417(10) 0.0295(5) Uani 1 1 d . . . . .
H5 H 0.656671 0.416692 0.397285 0.035 Uiso 1 1 calc R U . . .
C6 C 0.7219(2) 0.6621(3) 0.46956(9) 0.0246(4) Uani 1 1 d . . . . .
C7 C 0.6546(2) 0.5658(3) 0.52618(10) 0.0253(4) Uani 1 1 d . . . . .
H7 H 0.600354 0.427872 0.520218 0.030 Uiso 1 1 calc R U . . .
C8 C 0.6673(2) 0.6702(3) 0.58967(10) 0.0259(4) Uani 1 1 d . . . . .
C9 C 0.7477(3) 0.8841(3) 0.59731(10) 0.0286(5) Uani 1 1 d . . . . .
H9 H 0.755285 0.958671 0.639543 0.034 Uiso 1 1 calc R U . . .
C10 C 0.8133(3) 0.9811(3) 0.54402(10) 0.0294(5) Uani 1 1 d . . . . .
H10 H 0.865540 1.120197 0.550620 0.035 Uiso 1 1 calc R U . . .
C11 C 0.5994(3) 0.5599(3) 0.64691(10) 0.0278(4) Uani 1 1 d . . . . .
H11 H 0.558867 0.414671 0.638645 0.033 Uiso 1 1 calc R U . . .
C12 C 0.5894(3) 0.6442(3) 0.70925(10) 0.0284(4) Uani 1 1 d . . . . .
H12 H 0.630040 0.788839 0.718617 0.034 Uiso 1 1 calc R U . . .
C13 C 0.5172(3) 0.5225(4) 0.76575(10) 0.0279(4) Uani 1 1 d . . . . .
H13 H 0.479803 0.373377 0.748750 0.033 Uiso 1 1 calc R U . . .
C14 C 0.6499(3) 0.4937(3) 0.82964(10) 0.0260(4) Uani 1 1 d . . . . .
C15 C 0.5889(3) 0.3431(3) 0.88505(10) 0.0283(4) Uani 1 1 d . . . . .
C16 C 0.6461(4) 0.2411(5) 1.00435(11) 0.0453(6) Uani 1 1 d . . . . .
H16A H 0.532758 0.184235 0.995910 0.054 Uiso 1 1 calc R U . . .
H16B H 0.658373 0.328244 1.046790 0.054 Uiso 1 1 calc R U . . .
C17 C 0.7660(4) 0.0495(5) 1.01190(13) 0.0541(7) Uani 1 1 d . . . . .
H17A H 0.750108 -0.040183 0.970583 0.081 Uiso 1 1 calc R U . . .
H17B H 0.746985 -0.041109 1.050761 0.081 Uiso 1 1 calc R U . . .
H17C H 0.878091 0.106438 1.019206 0.081 Uiso 1 1 calc R U . . .
C18 C 0.8125(3) 0.3955(3) 0.81099(10) 0.0270(4) Uani 1 1 d . . . . .
C19 C 0.9489(3) 0.0564(4) 0.79016(12) 0.0363(5) Uani 1 1 d . . . . .
H19A H 1.010766 0.143484 0.760283 0.044 Uiso 1 1 calc R U . . .
H19B H 0.920130 -0.086788 0.767819 0.044 Uiso 1 1 calc R U . . .
C20 C 1.0552(3) 0.0174(5) 0.85810(14) 0.0475(6) Uani 1 1 d . . . . .
H20A H 1.153832 -0.063624 0.850751 0.071 Uiso 1 1 calc R U . . .
H20B H 0.993788 -0.068664 0.887660 0.071 Uiso 1 1 calc R U . . .
H20C H 1.086338 0.159277 0.879542 0.071 Uiso 1 1 calc R U . . .
C21 C 0.3667(3) 0.6519(4) 0.78554(11) 0.0367(5) Uani 1 1 d . . . . .
H21A H 0.402860 0.795291 0.804632 0.055 Uiso 1 1 calc R U . . .
H21B H 0.316985 0.567420 0.819291 0.055 Uiso 1 1 calc R U . . .
H21C H 0.286027 0.673845 0.745075 0.055 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C14 1.389(2) . ?
O1 C15 1.196(3) . ?
O2 C15 1.333(2) . ?
O2 C16 1.468(3) . ?
O3 C18 1.193(3) . ?
O4 C18 1.323(2) . ?
O4 C19 1.463(3) . ?
C1 C2 1.418(3) . ?
C1 C10 1.421(3) . ?
C1 C6 1.423(3) . ?
C2 C3 1.361(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.411(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.364(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.420(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.419(3) . ?
C7 C8 1.376(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.427(3) . ?
C8 C11 1.467(3) . ?
C9 C10 1.360(3) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.328(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.504(3) . ?
C12 H12 0.9300 . ?
C13 C21 1.535(3) . ?
C13 C14 1.537(3) . ?
C13 H13 0.9800 . ?
C14 C18 1.529(3) . ?
C14 C15 1.538(3) . ?
C16 C17 1.490(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 C20 1.494(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 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
C15 O2 C16 116.79(18) . . ?
C18 O4 C19 115.78(17) . . ?
C2 C1 C10 122.67(19) . . ?
C2 C1 C6 119.10(18) . . ?
C10 C1 C6 118.21(18) . . ?
C3 C2 C1 120.8(2) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 120.2(2) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 120.67(19) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 120.6(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C7 C6 C5 122.33(19) . . ?
C7 C6 C1 119.04(17) . . ?
C5 C6 C1 118.63(18) . . ?
C8 C7 C6 121.99(19) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C7 C8 C9 118.15(19) . . ?
C7 C8 C11 119.63(18) . . ?
C9 C8 C11 122.22(18) . . ?
C10 C9 C8 121.28(19) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C1 121.31(19) . . ?
C9 C10 H10 119.3 . . ?
C1 C10 H10 119.3 . . ?
C12 C11 C8 127.3(2) . . ?
C12 C11 H11 116.4 . . ?
C8 C11 H11 116.4 . . ?
C11 C12 C13 124.68(19) . . ?
C11 C12 H12 117.7 . . ?
C13 C12 H12 117.7 . . ?
C12 C13 C21 110.29(17) . . ?
C12 C13 C14 110.40(16) . . ?
C21 C13 C14 109.95(16) . . ?
C12 C13 H13 108.7 . . ?
C21 C13 H13 108.7 . . ?
C14 C13 H13 108.7 . . ?
F1 C14 C18 106.41(16) . . ?
F1 C14 C13 108.65(15) . . ?
C18 C14 C13 112.13(15) . . ?
F1 C14 C15 108.79(15) . . ?
C18 C14 C15 108.43(16) . . ?
C13 C14 C15 112.22(16) . . ?
O1 C15 O2 126.04(19) . . ?
O1 C15 C14 124.31(18) . . ?
O2 C15 C14 109.63(17) . . ?
O2 C16 C17 109.8(2) . . ?
O2 C16 H16A 109.7 . . ?
C17 C16 H16A 109.7 . . ?
O2 C16 H16B 109.7 . . ?
C17 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 C18 O4 126.1(2) . . ?
O3 C18 C14 123.78(19) . . ?
O4 C18 C14 110.16(17) . . ?
O4 C19 C20 110.63(18) . . ?
O4 C19 H19A 109.5 . . ?
C20 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C21 H21A 109.5 . . ?
C13 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C13 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

_refine_diff_density_max         0.142
_refine_diff_density_min         -0.123
_refine_diff_density_rms         0.027



####################################################################### 
# 
# 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_2249
_database_code_depnum_ccdc_archive 'CCDC 2130034'
loop_
_audit_author_name
_audit_author_address
YingZhang
;ecnu
China
;
_audit_update_record             
;
2021-12-19 deposited with the CCDC.	2022-09-13 downloaded from the CCDC.
;
_audit_creation_date             2021-09-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H21 F O4 S2'
_chemical_formula_sum            'C23 H21 F O4 S2'
_chemical_formula_weight         444.52
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   7.55430(10)
_cell_length_b                   10.05800(10)
_cell_length_c                   28.1125(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2136.02(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    37389
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      74.2200
_cell_measurement_theta_min      4.3360
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.572
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            46149
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.064
_diffrn_reflns_theta_max         67.064
_diffrn_reflns_theta_min         3.144
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00   4.00   1.00    1.00    --    0.00 -37.00 120.00   30
  2  ω    -58.00  24.00   1.00    1.00    --    0.00 -19.00 -90.00   82
  3  ω     26.00  74.00   1.00    1.00    --    0.00  37.00-180.00   48
  4  ω     41.00  87.00   1.00    1.00    --    0.00  77.00 -30.00   46
  5  ω    -33.00  32.00   1.00    1.00    --    0.00 -82.00 120.00   65
  6  ω    -41.00   2.00   1.00    1.00    --    0.00 -57.00  30.00   43
  7  ω     52.00  83.00   1.00    1.00    --    0.00  37.00 120.00   31
  8  ω    -21.00  23.00   1.00    1.00    --    0.00 -19.00 120.00   44
  9  ω    -19.00  15.00   1.00    1.00    --    0.00  37.00-180.00   34
 10  ω    -29.00  21.00   1.00    1.00    --    0.00  77.00 -30.00   50
 11  ω    -89.00 -51.00   1.00    1.00    --    0.00 -37.00 120.00   38
 12  ω    -89.00 -54.00   1.00    1.00    --    0.00 -82.00 120.00   35
 13  ω    -74.00 -44.00   1.00    1.00    --    0.00 -57.00  30.00   30
 14  ω    -12.00  50.00   1.00    1.00    --    0.00  37.00 120.00   62
 15  ω     65.00 108.00   1.00    1.00    --   95.80  77.00 -30.00   43
 16  ω     54.00 118.00   1.00    1.00    --   95.80 -82.00-180.00   64
 17  ω    126.00 184.00   1.00    1.00    --   95.80  67.00 -37.34   58
 18  ω     94.00 185.00   1.00    1.00    --   95.80  82.00  42.52   91
 19  ω     63.00  89.00   1.00    1.00    --   95.80  82.00  42.52   26
 20  ω     69.00  95.00   1.00    1.00    --   95.80  67.00 -37.34   26
 21  ω     68.00 184.00   1.00    1.00    --   95.80  68.00-144.15  116
 22  ω    150.00 185.00   1.00    1.00    --   95.80  77.00 120.00   35
 23  ω     63.00  88.00   1.00    1.00    --   95.80  82.00   0.00   25
 24  ω     71.00  97.00   1.00    1.00    --   95.80  61.00 -60.00   26
 25  ω     63.00  88.00   1.00    1.00    --   95.80  82.00-150.00   25
 26  ω     65.00 120.00   1.00    1.00    --   95.80  77.00 150.00   55
 27  ω     68.00  93.00   1.00    1.00    --   95.80  82.00 -90.00   25
 28  ω    149.00 183.00   1.00    1.00    --   95.80  82.00 -90.00   34
 29  ω      6.00 120.00   1.00    1.00    --   95.80 -61.00  30.00  114
 30  ω     65.00 169.00   1.00    1.00    --   95.80  77.00  30.00  104
 31  ω     65.00  91.00   1.00    1.00    --   95.80  77.00 120.00   26
 32  ω    133.00 180.00   1.00    1.00    --   95.80  82.00  69.13   47
 33  ω     65.00  98.00   1.00    1.00    --   95.80  77.00   0.00   33
 34  ω     63.00  97.00   1.00    1.00    --   95.80  82.00-120.00   34
 35  ω     64.00  93.00   1.00    1.00    --   95.80  82.00  69.13   29
 36  ω     74.00 135.00   1.00    1.00    --   95.80  51.00 -34.88   61
 37  ω     63.00  88.00   1.00    1.00    --   95.80  82.00 150.00   25
 38  ω     65.00  90.00   1.00    1.00    --   95.80  77.00 -60.00   25
 39  ω     65.00  90.00   1.00    1.00    --   95.80  77.00-180.00   25
 40  ω     63.00  88.00   1.00    1.00    --   95.80  82.00 -30.00   25
 41  ω    135.00 185.00   1.00    1.00    --   95.80  82.00 -30.00   50
 42  ω    149.00 174.00   1.00    1.00    --   95.80  79.00  16.47   25
 43  ω     65.00  90.00   1.00    1.00    --   95.80  77.00-120.00   25
 44  ω     75.00 149.00   1.00    1.00    --   95.80  45.00  30.00   74
 45  ω     71.00  97.00   1.00    1.00    --   95.80  61.00  60.00   26
 46  ω     65.00  91.00   1.00    1.00    --   95.80  77.00  90.00   26
 47  ω     71.00  97.00   1.00    1.00    --   95.80  61.00 150.00   26
 48  ω     63.00  88.00   1.00    1.00    --   95.80  82.00  60.00   25
 49  ω     24.00 128.00   1.00    1.00    --   95.80 -82.00 120.00  104
 50  ω     76.00 183.00   1.00    1.00    --   95.80  45.00 -60.00  107
 51  ω     71.00 154.00   1.00    1.00    --   95.80  61.00-180.00   83
 52  ω     73.00 104.00   1.00    1.00    --   95.80  61.00-150.00   31
 53  ω    135.00 169.00   1.00    1.00    --   95.80  61.00-150.00   34
 54  ω     76.00 112.00   1.00    1.00    --   95.80  45.00 150.00   36
 55  ω     65.00  99.00   1.00    1.00    --   95.80  82.00  90.00   34
 56  ω    132.00 184.00   1.00    1.00    --   95.80  82.00  90.00   52
 57  ω     10.00 109.00   1.00    1.00    --   95.80 -82.00  30.00   99
 58  ω     65.00  90.00   1.00    1.00    --   95.80  77.00 -90.00   25
 59  ω     64.00  90.00   1.00    1.00    --   95.80  79.00  16.47   26
 60  ω     73.00 184.00   1.00    1.00    --   95.80  54.00 108.82  111
 61  ω    119.00 167.00   1.00    1.00    --   95.80  49.00 -97.04   48
 62  ω     49.00 113.00   1.00    1.00    --   95.80 -82.00 -60.00   64
 63  ω     74.00 107.00   1.00    1.00    --   95.80  49.00 -97.04   33
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1397479000
_diffrn_orient_matrix_UB_12      -0.1098447000
_diffrn_orient_matrix_UB_13      -0.0071500000
_diffrn_orient_matrix_UB_21      -0.0033368000
_diffrn_orient_matrix_UB_22      0.0296200000
_diffrn_orient_matrix_UB_23      -0.0537504000
_diffrn_orient_matrix_UB_31      0.1485360000
_diffrn_orient_matrix_UB_32      -0.1025487000
_diffrn_orient_matrix_UB_33      -0.0078629000
_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         0.725
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                3735
_reflns_number_total             3742
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (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         0.201
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 
;
 Flack x determined using 1553 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3742
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0223
_refine_ls_restrained_S_all      1.097
_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)+(0.0319P)²+0.4923P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0586
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C)
;
_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 0.52024(7) 0.58675(5) 0.65622(2) 0.02342(12) Uani 1 1 d . . . . .
S2 S 0.79876(6) 0.42844(5) 0.60239(2) 0.02473(12) Uani 1 1 d . . . . .
F1 F 0.46398(14) 0.38459(11) 0.60032(4) 0.0232(2) Uani 1 1 d . . . . .
O1 O 0.3794(2) 0.56402(15) 0.68959(5) 0.0305(3) Uani 1 1 d . . . . .
O2 O 0.6789(2) 0.65323(15) 0.67045(6) 0.0350(4) Uani 1 1 d . . . . .
O3 O 0.7827(2) 0.53542(15) 0.56882(6) 0.0367(4) Uani 1 1 d . . . . .
O4 O 0.93936(19) 0.42859(17) 0.63646(6) 0.0338(3) Uani 1 1 d . . . . .
C1 C 0.1645(3) -0.0609(2) 0.66561(7) 0.0273(4) Uani 1 1 d . . . . .
H1 H 0.249623 -0.100413 0.646334 0.033 Uiso 1 1 calc R . . . .
C2 C 0.0074(3) -0.1278(2) 0.67449(8) 0.0315(5) Uani 1 1 d . . . . .
H2 H -0.012254 -0.210900 0.660976 0.038 Uiso 1 1 calc R . . . .
C3 C -0.1199(3) -0.0712(2) 0.70337(8) 0.0315(5) Uani 1 1 d . . . . .
H3 H -0.226118 -0.115163 0.709069 0.038 Uiso 1 1 calc R . . . .
C4 C -0.0876(3) 0.0519(2) 0.72376(8) 0.0329(5) Uani 1 1 d . . . . .
H4 H -0.171741 0.089625 0.743796 0.040 Uiso 1 1 calc R . . . .
C5 C 0.0680(3) 0.1191(2) 0.71466(7) 0.0273(4) Uani 1 1 d . . . . .
H5 H 0.087136 0.201952 0.728448 0.033 Uiso 1 1 calc R . . . .
C6 C 0.1974(3) 0.06428(19) 0.68498(6) 0.0219(4) Uani 1 1 d . . . . .
C7 C 0.3664(3) 0.1311(2) 0.67471(7) 0.0233(4) Uani 1 1 d . . . . .
H7 H 0.454112 0.079426 0.660700 0.028 Uiso 1 1 calc R . . . .
C8 C 0.4070(3) 0.2569(2) 0.68326(7) 0.0240(4) Uani 1 1 d . . . . .
H8 H 0.319351 0.312860 0.695005 0.029 Uiso 1 1 calc R . . . .
C9 C 0.5894(3) 0.3135(2) 0.67481(7) 0.0230(4) Uani 1 1 d . . . . .
H9 H 0.663666 0.240137 0.663482 0.028 Uiso 1 1 calc R . . . .
C10 C 0.5859(2) 0.4187(2) 0.63490(6) 0.0208(4) Uani 1 1 d . . . . .
C11 C 0.4247(3) 0.66949(19) 0.60721(7) 0.0239(4) Uani 1 1 d . . . . .
C12 C 0.2487(3) 0.6442(2) 0.59653(7) 0.0254(4) Uani 1 1 d . . . . .
H12 H 0.186092 0.579491 0.613121 0.030 Uiso 1 1 calc R . . . .
C13 C 0.1673(3) 0.7169(2) 0.56075(8) 0.0313(5) Uani 1 1 d . . . . .
H13 H 0.049707 0.700486 0.552908 0.038 Uiso 1 1 calc R . . . .
C14 C 0.2618(4) 0.8139(2) 0.53677(8) 0.0358(5) Uani 1 1 d . . . . .
H14 H 0.207241 0.862045 0.512634 0.043 Uiso 1 1 calc R . . . .
C15 C 0.4360(3) 0.8399(2) 0.54829(9) 0.0380(6) Uani 1 1 d . . . . .
H15 H 0.497113 0.906520 0.532276 0.046 Uiso 1 1 calc R . . . .
C16 C 0.5204(3) 0.7675(2) 0.58347(8) 0.0306(5) Uani 1 1 d . . . . .
H16 H 0.638220 0.783940 0.591077 0.037 Uiso 1 1 calc R . . . .
C17 C 0.8062(3) 0.2778(2) 0.57023(7) 0.0239(4) Uani 1 1 d . . . . .
C18 C 0.7316(3) 0.2718(3) 0.52487(8) 0.0345(5) Uani 1 1 d . . . . .
H18 H 0.671869 0.344606 0.512295 0.041 Uiso 1 1 calc R . . . .
C19 C 0.7479(3) 0.1558(3) 0.49903(8) 0.0416(6) Uani 1 1 d . . . . .
H19 H 0.699626 0.150435 0.468662 0.050 Uiso 1 1 calc R . . . .
C20 C 0.8355(3) 0.0478(3) 0.51796(9) 0.0397(6) Uani 1 1 d . . . . .
H20 H 0.846299 -0.029910 0.500242 0.048 Uiso 1 1 calc R . . . .
C21 C 0.9070(3) 0.0543(2) 0.56300(8) 0.0378(5) Uani 1 1 d . . . . .
H21 H 0.964567 -0.019400 0.575644 0.045 Uiso 1 1 calc R . . . .
C22 C 0.8938(3) 0.1696(2) 0.58950(7) 0.0299(5) Uani 1 1 d . . . . .
H22 H 0.943028 0.174413 0.619779 0.036 Uiso 1 1 calc R . . . .
C23 C 0.6724(3) 0.3635(2) 0.72135(7) 0.0324(5) Uani 1 1 d . . . . .
H23A H 0.598523 0.431354 0.734878 0.049 Uiso 1 1 calc GR . . . .
H23B H 0.787593 0.399534 0.714909 0.049 Uiso 1 1 calc GR . . . .
H23C H 0.682896 0.290933 0.743342 0.049 Uiso 1 1 calc GR . . . .


_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 O1 1.4366(15) . ?
S1 O2 1.4299(16) . ?
S1 C10 1.860(2) . ?
S1 C11 1.764(2) . ?
S2 O3 1.4364(16) . ?
S2 O4 1.4301(16) . ?
S2 C10 1.8522(19) . ?
S2 C17 1.765(2) . ?
F1 C10 1.382(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.386(3) . ?
C1 C6 1.395(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.382(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.399(3) . ?
C6 C7 1.471(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.324(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.509(3) . ?
C9 H9 0.9800 . ?
C9 C10 1.543(3) . ?
C9 C23 1.535(3) . ?
C11 C12 1.387(3) . ?
C11 C16 1.393(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.387(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.384(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.381(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.384(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.395(3) . ?
C17 C22 1.384(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.380(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.379(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.378(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.382(3) . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 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
O1 S1 C10 105.26(9) . . ?
O1 S1 C11 106.40(10) . . ?
O2 S1 O1 120.83(10) . . ?
O2 S1 C10 106.94(9) . . ?
O2 S1 C11 109.94(10) . . ?
C11 S1 C10 106.62(9) . . ?
O3 S2 C10 106.88(10) . . ?
O3 S2 C17 108.00(10) . . ?
O4 S2 O3 120.12(10) . . ?
O4 S2 C10 108.33(9) . . ?
O4 S2 C17 108.68(10) . . ?
C17 S2 C10 103.60(9) . . ?
C2 C1 H1 119.3 . . ?
C2 C1 C6 121.4(2) . . ?
C6 C1 H1 119.3 . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.1(2) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.3(2) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.7(2) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.84(19) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 117.68(19) . . ?
C1 C6 C7 119.40(18) . . ?
C5 C6 C7 122.89(18) . . ?
C6 C7 H7 116.5 . . ?
C8 C7 C6 127.05(19) . . ?
C8 C7 H7 116.5 . . ?
C7 C8 H8 118.5 . . ?
C7 C8 C9 122.93(19) . . ?
C9 C8 H8 118.5 . . ?
C8 C9 H9 106.9 . . ?
C8 C9 C10 110.96(16) . . ?
C8 C9 C23 111.23(17) . . ?
C10 C9 H9 106.9 . . ?
C23 C9 H9 106.9 . . ?
C23 C9 C10 113.68(16) . . ?
S2 C10 S1 110.03(10) . . ?
F1 C10 S1 105.94(13) . . ?
F1 C10 S2 104.15(11) . . ?
F1 C10 C9 110.63(15) . . ?
C9 C10 S1 113.18(13) . . ?
C9 C10 S2 112.34(14) . . ?
C12 C11 S1 118.35(16) . . ?
C12 C11 C16 121.6(2) . . ?
C16 C11 S1 119.74(17) . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.0(2) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.7(2) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.7(2) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.5(2) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 H16 120.8 . . ?
C15 C16 C11 118.4(2) . . ?
C15 C16 H16 120.8 . . ?
C18 C17 S2 119.50(17) . . ?
C22 C17 S2 119.30(16) . . ?
C22 C17 C18 121.1(2) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 C17 118.8(2) . . ?
C19 C18 H18 120.6 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(2) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.3(2) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.5(2) . . ?
C22 C21 H21 119.8 . . ?
C17 C22 H22 120.6 . . ?
C21 C22 C17 118.9(2) . . ?
C21 C22 H22 120.6 . . ?
C9 C23 H23A 109.5 . . ?
C9 C23 H23B 109.5 . . ?
C9 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

_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 1.246
_oxdiff_exptl_absorpt_empirical_full_min 0.770
