# Supplementary Information (SI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_2ver0-25235_1_auto
_database_code_depnum_ccdc_archive 'CCDC 2326687'
loop_
_audit_author_name
_audit_author_address
'Elena Chikunova'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2024-01-19 deposited with the CCDC.	2024-08-01 downloaded from the CCDC.
;
_audit_creation_date             2023-12-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H25 N O2 S'
_chemical_formula_sum            'C30 H25 N O2 S'
_chemical_formula_weight         463.57
_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'
N N 0.0311 0.0180 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.73330(10)
_cell_length_b                   15.2824(2)
_cell_length_c                   16.1184(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.1580(10)
_cell_angle_gamma                90
_cell_volume                     2397.09(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17330
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.9780
_cell_measurement_theta_min      3.9500
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.412
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86116
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_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    1.285
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 1.000
_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       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24162
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.142
_diffrn_reflns_theta_min         3.986
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4001
_reflns_number_total             4465
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4465
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.090
_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)+(0.0711P)²+0.3652P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1126
_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 C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11a,H11b)
2.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C13(H13), C4(H4), C23(H23), C6(H6), C22(H22), C28(H28), C19(H19),
 C27(H27), C10(H10), C17(H17), C14(H14), C20(H20), C15(H15), C30(H30), C29(H29),
  C9(H9), C7(H7), C16(H16), C8(H8)
2.c Idealised Me refined as rotating group:
 C24(H24a,H24b,H24c)
;
_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 0.10429(3) 0.67981(2) 0.66511(2) 0.02135(12) Uani 1 1 d . . . . .
O1 O 0.04978(10) 0.70526(7) 0.74388(7) 0.0265(2) Uani 1 1 d . . . . .
O2 O 0.02520(10) 0.61857(7) 0.61559(7) 0.0276(2) Uani 1 1 d . . . . .
N1 N 0.47136(12) 0.60790(8) 0.73991(7) 0.0221(3) Uani 1 1 d . . . . .
C3 C 0.35955(14) 0.60831(9) 0.61716(9) 0.0223(3) Uani 1 1 d . . . . .
C1 C 0.34324(14) 0.64105(9) 0.75575(9) 0.0206(3) Uani 1 1 d . . . . .
C25 C 0.57715(14) 0.59003(9) 0.80084(9) 0.0223(3) Uani 1 1 d . . . . .
C18 C 0.33711(14) 0.60642(9) 0.52583(9) 0.0229(3) Uani 1 1 d . . . . .
C12 C 0.22588(14) 0.83897(9) 0.64646(9) 0.0232(3) Uani 1 1 d . . . . .
C5 C 0.31357(14) 0.67643(9) 0.83914(9) 0.0222(3) Uani 1 1 d . . . . .
C2 C 0.27098(14) 0.64073(9) 0.68076(9) 0.0209(3) Uani 1 1 d . . . . .
C26 C 0.54744(14) 0.53927(10) 0.86960(9) 0.0238(3) Uani 1 1 d . . . . .
H26 H 0.4576 0.5164 0.8763 0.029 Uiso 1 1 calc R U . . .
C13 C 0.35737(15) 0.84960(10) 0.61519(9) 0.0250(3) Uani 1 1 d . . . . .
H13 H 0.3826 0.8193 0.5663 0.030 Uiso 1 1 calc R U . . .
C4 C 0.48101(15) 0.58864(9) 0.65661(9) 0.0236(3) Uani 1 1 d . . . . .
H4 H 0.5599 0.5653 0.6308 0.028 Uiso 1 1 calc R U . . .
C23 C 0.42804(15) 0.65349(10) 0.47709(9) 0.0246(3) Uani 1 1 d . . . . .
H23 H 0.5043 0.6821 0.5029 0.030 Uiso 1 1 calc R U . . .
C21 C 0.29918(15) 0.61770(10) 0.35202(9) 0.0256(3) Uani 1 1 d . . . . .
C6 C 0.39025(16) 0.74776(10) 0.86841(10) 0.0281(3) Uani 1 1 d . . . . .
H6 H 0.4568 0.7739 0.8340 0.034 Uiso 1 1 calc R U . . .
C22 C 0.40933(15) 0.65942(10) 0.39159(9) 0.0253(3) Uani 1 1 d . . . . .
H22 H 0.4723 0.6923 0.3599 0.030 Uiso 1 1 calc R U . . .
C28 C 0.78169(15) 0.55531(11) 0.91806(10) 0.0289(3) Uani 1 1 d . . . . .
H28 H 0.8516 0.5439 0.9586 0.035 Uiso 1 1 calc R U . . .
C19 C 0.22986(15) 0.56149(10) 0.48590(9) 0.0269(3) Uani 1 1 d . . . . .
H19 H 0.1687 0.5270 0.5174 0.032 Uiso 1 1 calc R U . . .
C27 C 0.64996(16) 0.52226(10) 0.92851(9) 0.0273(3) Uani 1 1 d . . . . .
H27 H 0.6302 0.4880 0.9760 0.033 Uiso 1 1 calc R U . . .
C10 C 0.21583(15) 0.63887(10) 0.88996(9) 0.0263(3) Uani 1 1 d . . . . .
H10 H 0.1629 0.5905 0.8707 0.032 Uiso 1 1 calc R U . . .
C11 C 0.12657(15) 0.77724(10) 0.60436(9) 0.0252(3) Uani 1 1 d . . . . .
H11A H 0.1613 0.7613 0.5491 0.030 Uiso 1 1 calc R U . . .
H11B H 0.0367 0.8067 0.5962 0.030 Uiso 1 1 calc R U . . .
C17 C 0.19189(16) 0.88268(9) 0.71909(10) 0.0270(3) Uani 1 1 d . . . . .
H17 H 0.1025 0.8761 0.7409 0.032 Uiso 1 1 calc R U . . .
C14 C 0.45153(15) 0.90419(10) 0.65503(10) 0.0279(3) Uani 1 1 d . . . . .
H14 H 0.5402 0.9122 0.6326 0.034 Uiso 1 1 calc R U . . .
C20 C 0.21200(15) 0.56692(11) 0.40039(10) 0.0285(3) Uani 1 1 d . . . . .
H20 H 0.1390 0.5355 0.3741 0.034 Uiso 1 1 calc R U . . .
C15 C 0.41685(16) 0.94707(10) 0.72735(10) 0.0293(3) Uani 1 1 d . . . . .
H15 H 0.4817 0.9842 0.7546 0.035 Uiso 1 1 calc R U . . .
C30 C 0.70895(15) 0.62251(10) 0.78944(10) 0.0271(3) Uani 1 1 d . . . . .
H30 H 0.7290 0.6563 0.7417 0.032 Uiso 1 1 calc R U . . .
C29 C 0.81096(15) 0.60485(10) 0.84868(10) 0.0296(3) Uani 1 1 d . . . . .
H29 H 0.9012 0.6269 0.8415 0.036 Uiso 1 1 calc R U . . .
C24 C 0.27424(16) 0.62831(11) 0.26000(9) 0.0301(3) Uani 1 1 d . . . . .
H24A H 0.1891 0.6613 0.2502 0.045 Uiso 1 1 calc R U . . .
H24B H 0.2660 0.5705 0.2340 0.045 Uiso 1 1 calc R U . . .
H24C H 0.3514 0.6600 0.2359 0.045 Uiso 1 1 calc R U . . .
C9 C 0.19584(17) 0.67230(12) 0.96906(10) 0.0331(4) Uani 1 1 d . . . . .
H9 H 0.1289 0.6468 1.0037 0.040 Uiso 1 1 calc R U . . .
C7 C 0.36978(17) 0.78063(11) 0.94752(11) 0.0343(4) Uani 1 1 d . . . . .
H7 H 0.4222 0.8291 0.9671 0.041 Uiso 1 1 calc R U . . .
C16 C 0.28717(17) 0.93566(10) 0.75985(10) 0.0297(3) Uani 1 1 d . . . . .
H16 H 0.2637 0.9641 0.8100 0.036 Uiso 1 1 calc R U . . .
C8 C 0.27324(18) 0.74277(12) 0.99770(10) 0.0363(4) Uani 1 1 d . . . . .
H8 H 0.2597 0.7650 1.0520 0.044 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
S1 O1 1.4395(11) . ?
S1 O2 1.4424(11) . ?
S1 C2 1.7424(14) . ?
S1 C11 1.7977(15) . ?
N1 C1 1.3747(18) . ?
N1 C25 1.4348(18) . ?
N1 C4 1.3796(19) . ?
C3 C18 1.484(2) . ?
C3 C2 1.4406(19) . ?
C3 C4 1.365(2) . ?
C1 C5 1.483(2) . ?
C1 C2 1.386(2) . ?
C25 C26 1.388(2) . ?
C25 C30 1.391(2) . ?
C18 C23 1.395(2) . ?
C18 C19 1.396(2) . ?
C12 C13 1.394(2) . ?
C12 C11 1.503(2) . ?
C12 C17 1.393(2) . ?
C5 C6 1.398(2) . ?
C5 C10 1.392(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.388(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(2) . ?
C4 H4 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.389(2) . ?
C21 C22 1.391(2) . ?
C21 C20 1.399(2) . ?
C21 C24 1.507(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(2) . ?
C22 H22 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.391(2) . ?
C28 C29 1.385(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(2) . ?
C27 H27 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.391(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C17 H17 0.9500 . ?
C17 C16 1.387(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(2) . ?
C20 H20 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.387(2) . ?
C30 H30 0.9500 . ?
C30 C29 1.390(2) . ?
C29 H29 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C8 1.388(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.379(3) . ?
C16 H16 0.9500 . ?
C8 H8 0.9500 . ?

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 O2 117.47(6) . . ?
O1 S1 C2 108.89(6) . . ?
O1 S1 C11 107.89(7) . . ?
O2 S1 C2 110.04(7) . . ?
O2 S1 C11 107.76(7) . . ?
C2 S1 C11 103.92(7) . . ?
C1 N1 C25 125.74(12) . . ?
C1 N1 C4 109.83(12) . . ?
C4 N1 C25 124.30(12) . . ?
C2 C3 C18 129.37(13) . . ?
C4 C3 C18 124.52(13) . . ?
C4 C3 C2 105.63(12) . . ?
N1 C1 C5 119.79(12) . . ?
N1 C1 C2 106.43(12) . . ?
C2 C1 C5 133.41(12) . . ?
C26 C25 N1 119.65(12) . . ?
C26 C25 C30 120.82(14) . . ?
C30 C25 N1 119.51(13) . . ?
C23 C18 C3 117.78(13) . . ?
C23 C18 C19 118.11(13) . . ?
C19 C18 C3 124.10(13) . . ?
C13 C12 C11 119.77(14) . . ?
C17 C12 C13 118.89(14) . . ?
C17 C12 C11 121.25(13) . . ?
C6 C5 C1 118.55(13) . . ?
C10 C5 C1 122.08(13) . . ?
C10 C5 C6 119.33(14) . . ?
C3 C2 S1 125.71(11) . . ?
C1 C2 S1 125.42(11) . . ?
C1 C2 C3 108.75(12) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.50(13) . . ?
C27 C26 H26 120.3 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.35(14) . . ?
C14 C13 H13 119.8 . . ?
N1 C4 H4 125.3 . . ?
C3 C4 N1 109.34(12) . . ?
C3 C4 H4 125.3 . . ?
C18 C23 H23 119.3 . . ?
C22 C23 C18 121.34(14) . . ?
C22 C23 H23 119.3 . . ?
C22 C21 C20 118.00(14) . . ?
C22 C21 C24 120.61(14) . . ?
C20 C21 C24 121.38(14) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.43(15) . . ?
C7 C6 H6 119.8 . . ?
C23 C22 C21 120.61(14) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C29 C28 C27 120.09(14) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.39(14) . . ?
C20 C19 H19 119.8 . . ?
C26 C27 C28 120.05(14) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C5 C10 H10 120.1 . . ?
C9 C10 C5 119.87(15) . . ?
C9 C10 H10 120.1 . . ?
S1 C11 H11A 109.4 . . ?
S1 C11 H11B 109.4 . . ?
C12 C11 S1 110.96(10) . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C12 C17 H17 119.7 . . ?
C16 C17 C12 120.66(14) . . ?
C16 C17 H17 119.7 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.28(14) . . ?
C15 C14 H14 119.9 . . ?
C21 C20 H20 119.3 . . ?
C19 C20 C21 121.42(14) . . ?
C19 C20 H20 119.3 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.83(14) . . ?
C16 C15 H15 120.1 . . ?
C25 C30 H30 120.4 . . ?
C29 C30 C25 119.19(14) . . ?
C29 C30 H30 120.4 . . ?
C28 C29 C30 120.34(14) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C10 C9 H9 119.8 . . ?
C8 C9 C10 120.32(15) . . ?
C8 C9 H9 119.8 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 119.92(16) . . ?
C8 C7 H7 120.0 . . ?
C17 C16 C15 119.97(14) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C9 C8 H8 119.9 . . ?
C7 C8 C9 120.14(15) . . ?
C7 C8 H8 119.9 . . ?

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
O1 S1 C2 C3 179.45(11) . . . . ?
O1 S1 C2 C1 -5.00(14) . . . . ?
O1 S1 C11 C12 60.87(12) . . . . ?
O2 S1 C2 C3 49.38(14) . . . . ?
O2 S1 C2 C1 -135.06(12) . . . . ?
O2 S1 C11 C12 -171.37(10) . . . . ?
N1 C1 C5 C6 61.17(18) . . . . ?
N1 C1 C5 C10 -116.39(15) . . . . ?
N1 C1 C2 S1 -177.63(10) . . . . ?
N1 C1 C2 C3 -1.44(15) . . . . ?
N1 C25 C26 C27 -179.87(13) . . . . ?
N1 C25 C30 C29 -179.93(13) . . . . ?
C3 C18 C23 C22 -176.06(13) . . . . ?
C3 C18 C19 C20 176.56(14) . . . . ?
C1 N1 C25 C26 51.8(2) . . . . ?
C1 N1 C25 C30 -129.33(15) . . . . ?
C1 N1 C4 C3 -0.40(16) . . . . ?
C1 C5 C6 C7 -177.31(13) . . . . ?
C1 C5 C10 C9 177.32(13) . . . . ?
C25 N1 C1 C5 11.1(2) . . . . ?
C25 N1 C1 C2 -174.94(13) . . . . ?
C25 N1 C4 C3 175.76(13) . . . . ?
C25 C26 C27 C28 -0.6(2) . . . . ?
C25 C30 C29 C28 0.2(2) . . . . ?
C18 C3 C2 S1 5.2(2) . . . . ?
C18 C3 C2 C1 -171.02(14) . . . . ?
C18 C3 C4 N1 172.22(13) . . . . ?
C18 C23 C22 C21 -0.5(2) . . . . ?
C18 C19 C20 C21 -0.6(2) . . . . ?
C12 C13 C14 C15 1.5(2) . . . . ?
C12 C17 C16 C15 1.4(2) . . . . ?
C5 C1 C2 S1 -4.9(2) . . . . ?
C5 C1 C2 C3 171.32(14) . . . . ?
C5 C6 C7 C8 0.0(2) . . . . ?
C5 C10 C9 C8 -0.2(2) . . . . ?
C2 S1 C11 C12 -54.63(12) . . . . ?
C2 C3 C18 C23 118.21(16) . . . . ?
C2 C3 C18 C19 -60.9(2) . . . . ?
C2 C3 C4 N1 -0.49(16) . . . . ?
C2 C1 C5 C6 -110.82(18) . . . . ?
C2 C1 C5 C10 71.6(2) . . . . ?
C26 C25 C30 C29 -1.1(2) . . . . ?
C13 C12 C11 S1 107.04(14) . . . . ?
C13 C12 C17 C16 -0.2(2) . . . . ?
C13 C14 C15 C16 -0.3(2) . . . . ?
C4 N1 C1 C5 -172.79(12) . . . . ?
C4 N1 C1 C2 1.15(15) . . . . ?
C4 N1 C25 C26 -123.71(15) . . . . ?
C4 N1 C25 C30 55.13(19) . . . . ?
C4 C3 C18 C23 -52.7(2) . . . . ?
C4 C3 C18 C19 128.17(16) . . . . ?
C4 C3 C2 S1 177.38(11) . . . . ?
C4 C3 C2 C1 1.21(16) . . . . ?
C23 C18 C19 C20 -2.6(2) . . . . ?
C6 C5 C10 C9 -0.2(2) . . . . ?
C6 C7 C8 C9 -0.5(2) . . . . ?
C22 C21 C20 C19 3.2(2) . . . . ?
C19 C18 C23 C22 3.1(2) . . . . ?
C27 C28 C29 C30 0.5(2) . . . . ?
C10 C5 C6 C7 0.3(2) . . . . ?
C10 C9 C8 C7 0.6(2) . . . . ?
C11 S1 C2 C3 -65.76(13) . . . . ?
C11 S1 C2 C1 109.80(13) . . . . ?
C11 C12 C13 C14 -177.88(13) . . . . ?
C11 C12 C17 C16 176.37(13) . . . . ?
C17 C12 C13 C14 -1.3(2) . . . . ?
C17 C12 C11 S1 -69.51(16) . . . . ?
C14 C15 C16 C17 -1.2(2) . . . . ?
C20 C21 C22 C23 -2.7(2) . . . . ?
C30 C25 C26 C27 1.3(2) . . . . ?
C29 C28 C27 C26 -0.3(2) . . . . ?
C24 C21 C22 C23 176.50(14) . . . . ?
C24 C21 C20 C19 -175.94(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_058-009_bp
_database_code_depnum_ccdc_archive 'CCDC 2326689'
loop_
_audit_author_name
_audit_author_address
'Elena Chikunova'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2024-01-19 deposited with the CCDC.	2024-08-01 downloaded from the CCDC.
;
_audit_creation_date             2023-12-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_publ_section_exptl              
;
Any special experimental details
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H40 N2 O4 S'
_chemical_formula_sum            'C49 H40 N2 O4 S'
_chemical_formula_weight         752.89
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C49 H40 N2 O4 S'
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'
N N 0.0311 0.0180 '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                   9.2439(2)
_cell_length_b                   14.8214(4)
_cell_length_c                   28.8605(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3954.11(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13896
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.5280
_cell_measurement_theta_min      3.0580
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.809
_exptl_absorpt_coefficient_mu    1.109
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.103a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1584
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20406
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.401
_diffrn_reflns_theta_min         3.062
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     21.00  86.00   0.50    0.70    --   47.51-112.00-177.00  130
  2  ω   -134.00 -33.00   0.50    3.00    -- -106.00 159.00 156.00  202
  3  ω     48.00  92.00   0.50    3.00    --  113.25-112.00-177.00   88
  4  ω    101.00 177.00   0.50    3.00    --  113.25  18.00 169.00  152
  5  ω   -107.00 -80.00   0.50    0.70    --  -47.51-125.00 -60.00   54
  6  ω     74.00 119.00   0.50    0.70    --   47.51 125.00-120.00   90
  7  ω    -27.00  25.00   0.50    0.70    --   47.51 -19.00-120.00  104
  8  ω    -27.00  22.00   0.50    0.70    --   47.51 -18.00   0.00   98
  9  ω    -66.00 -36.00   0.50    3.00    -- -106.00  61.00  30.00   60
 10  ω    -65.00 -34.00   0.50    3.00    -- -106.00  61.00  90.00   62
 11  ω     43.00  98.00   0.50    3.00    --  113.25 -94.00 -90.00  110
 12  ω     42.00  70.00   0.50    3.00    --  113.25 -61.00 150.00   56
 13  ω     46.00  71.00   0.50    3.00    --  113.25 -61.00-120.00   50
 14  ω     42.00  68.00   0.50    3.00    --  113.25 -61.00 -90.00   52
 15  ω    123.00 156.00   0.50    3.00    --  113.25  45.00 120.00   66
 16  ω    113.00 157.00   0.50    3.00    --  113.25  61.00-180.00   88
 17  ω     82.00 115.00   0.50    3.00    --  113.25 112.00 -84.00   66
 18  ω   -109.00 -83.50   0.50    0.70    --  -47.51-125.00 150.00   51
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1266103000
_diffrn_orient_matrix_UB_12      0.0674586000
_diffrn_orient_matrix_UB_13      -0.0009902000
_diffrn_orient_matrix_UB_21      -0.1058290000
_diffrn_orient_matrix_UB_22      0.0764838000
_diffrn_orient_matrix_UB_23      -0.0126624000
_diffrn_orient_matrix_UB_31      -0.0231305000
_diffrn_orient_matrix_UB_32      0.0199397000
_diffrn_orient_matrix_UB_33      0.0518278000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.689
_reflns_Friedel_fraction_full    0.938
_reflns_Friedel_fraction_max     0.844
_reflns_number_gt                7537
_reflns_number_total             7885
_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 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 
;
 Flack x determined using 2963 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.021(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         7885
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.073
_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)+(0.0550P)²+0.5484P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.0959
_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 C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H01B,H01C), C36(H01I,H01J)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H008), C3(H00B), C25(H00G), C5(H00J), C29(H00N), C46(H00P), C45(H00R),
 C19(H00T), C6(H00U), C23(H00V), C26(H00W), C34(H00X), C10(H00Y), C28(H00Z),
 C41(H010), C13(H011), C47(H012), C17(H013), C22(H015), C16(H016), C42(H017),
 C20(H018), C49(H019), C15(H01A), C43(H01D), C14(H01E), C39(H01F), C40(H01G),
 C48(H01H), C21(H01K)
2.c Idealised Me refined as rotating group:
 C30(H01L,H01M,H01N), C37(H01O,H01P,H01Q)
;
_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
S001 S 0.57083(6) 0.86812(4) 0.47526(2) 0.02646(13) Uani 1 1 d . . . . .
O002 O 0.53525(18) 0.77425(12) 0.47786(6) 0.0307(4) Uani 1 1 d . . . . .
O003 O 0.5420(2) 0.92392(13) 0.51521(6) 0.0349(4) Uani 1 1 d . . . . .
O004 O 0.2961(2) 0.53686(12) 0.28361(6) 0.0360(4) Uani 1 1 d . . . . .
O005 O 0.1443(2) 0.42013(14) 0.27579(7) 0.0428(5) Uani 1 1 d . . . . .
N006 N 0.4077(2) 0.92470(13) 0.35477(6) 0.0264(4) Uani 1 1 d . . . . .
N007 N 0.3993(2) 0.42665(13) 0.41147(6) 0.0269(4) Uani 1 1 d . . . . .
C008 C 0.3026(3) 0.72262(16) 0.40971(8) 0.0273(5) Uani 1 1 d . . . . .
H008 H 0.2390 0.7557 0.4292 0.033 Uiso 1 1 calc R U . . .
C009 C 0.3809(2) 0.58081(15) 0.37734(7) 0.0238(4) Uani 1 1 d . . . . .
C00A C 0.4103(2) 0.76739(14) 0.38500(7) 0.0233(4) Uani 1 1 d . . . . .
C00B C 0.2883(2) 0.62962(16) 0.40582(7) 0.0266(4) Uani 1 1 d . . . . .
H00B H 0.2148 0.5992 0.4227 0.032 Uiso 1 1 calc R U . . .
C00C C 0.3652(2) 0.48111(15) 0.37467(7) 0.0251(4) Uani 1 1 d . . . . .
C00D C 0.3011(3) 0.42688(15) 0.34124(7) 0.0263(4) Uani 1 1 d . . . . .
C00E C 0.4323(2) 0.86578(15) 0.39038(7) 0.0249(4) Uani 1 1 d . . . . .
C00F C 0.3496(3) 0.90395(15) 0.30989(8) 0.0263(4) Uani 1 1 d . . . . .
C00G C 0.2149(3) 0.86357(16) 0.30528(8) 0.0282(4) Uani 1 1 d . . . . .
H00G H 0.1623 0.8453 0.3320 0.034 Uiso 1 1 calc R U . . .
C00H C 0.2967(3) 0.33663(16) 0.35890(8) 0.0281(5) Uani 1 1 d . . . . .
C00I C 0.2369(3) 0.45926(16) 0.29768(8) 0.0289(5) Uani 1 1 d . . . . .
C00J C 0.4864(3) 0.62634(17) 0.35190(8) 0.0283(4) Uani 1 1 d . . . . .
H00J H 0.5490 0.5935 0.3320 0.034 Uiso 1 1 calc R U . . .
C00K C 0.4731(3) 0.45233(15) 0.45329(8) 0.0274(5) Uani 1 1 d . . . . .
C00L C 0.5550(3) 1.09014(16) 0.43639(8) 0.0303(5) Uani 1 1 d . . . . .
C00M C 0.4876(3) 0.91626(15) 0.42686(7) 0.0255(4) Uani 1 1 d . . . . .
C00N C 0.4280(3) 0.92869(16) 0.27095(8) 0.0311(5) Uani 1 1 d . . . . .
H00N H 0.5217 0.9544 0.2742 0.037 Uiso 1 1 calc R U . . .
C00O C 0.4989(3) 1.00860(16) 0.41232(8) 0.0272(5) Uani 1 1 d . . . . .
C00P C 0.4973(3) 0.43958(17) 0.53587(8) 0.0320(5) Uani 1 1 d . . . . .
H00P H 0.4647 0.4157 0.5646 0.038 Uiso 1 1 calc R U . . .
C00Q C 0.8063(3) 0.83016(17) 0.41951(8) 0.0298(5) Uani 1 1 d . . . . .
C00R C 0.4224(3) 0.41961(15) 0.49534(8) 0.0280(4) Uani 1 1 d . . . . .
H00R H 0.3372 0.3838 0.4964 0.034 Uiso 1 1 calc R U . . .
C00S C 0.2444(3) 0.25370(16) 0.33541(8) 0.0292(5) Uani 1 1 d . . . . .
C00T C 0.6526(3) 1.14619(16) 0.41334(9) 0.0330(5) Uani 1 1 d . . . . .
H00T H 0.6855 1.1300 0.3833 0.040 Uiso 1 1 calc R U . . .
C00U C 0.5004(3) 0.71885(16) 0.35551(8) 0.0283(5) Uani 1 1 d . . . . .
H00U H 0.5717 0.7494 0.3378 0.034 Uiso 1 1 calc R U . . .
C00V C 0.5082(3) 1.11515(17) 0.48053(9) 0.0337(5) Uani 1 1 d . . . . .
H00V H 0.4420 1.0779 0.4969 0.040 Uiso 1 1 calc R U . . .
C00W C 0.1577(3) 0.85013(16) 0.26143(8) 0.0306(5) Uani 1 1 d . . . . .
H00W H 0.0659 0.8219 0.2583 0.037 Uiso 1 1 calc R U . . .
C00X C 0.3581(3) 0.33939(16) 0.40199(8) 0.0292(5) Uani 1 1 d . . . . .
H00X H 0.3704 0.2892 0.4221 0.035 Uiso 1 1 calc R U . . .
C00Y C 0.4483(3) 1.01026(16) 0.36774(8) 0.0285(5) Uani 1 1 d . . . . .
H00Y H 0.4422 1.0624 0.3487 0.034 Uiso 1 1 calc R U . . .
C00Z C 0.3690(3) 0.91573(17) 0.22734(8) 0.0333(5) Uani 1 1 d . . . . .
H00Z H 0.4226 0.9334 0.2008 0.040 Uiso 1 1 calc R U . . .
C010 C 0.1497(3) 0.09600(17) 0.29131(9) 0.0373(6) Uani 1 1 d . . . . .
H010 H 0.1170 0.0429 0.2762 0.045 Uiso 1 1 calc R U . . .
C011 C 0.8069(3) 0.8745(2) 0.37693(8) 0.0344(5) Uani 1 1 d . . . . .
H011 H 0.7767 0.9357 0.3752 0.041 Uiso 1 1 calc R U . . .
C012 C 0.6187(3) 0.49376(18) 0.53476(9) 0.0366(6) Uani 1 1 d . . . . .
H012 H 0.6684 0.5081 0.5626 0.044 Uiso 1 1 calc R U . . .
C013 C 0.8499(3) 0.74060(19) 0.42163(9) 0.0351(5) Uani 1 1 d . . . . .
H013 H 0.8485 0.7095 0.4504 0.042 Uiso 1 1 calc R U . . .
C014 C 0.2329(3) 0.87742(17) 0.22169(8) 0.0318(5) Uani 1 1 d . . . . .
C015 C 0.5582(3) 1.19466(17) 0.50064(10) 0.0369(5) Uani 1 1 d . . . . .
H015 H 0.5254 1.2115 0.5306 0.044 Uiso 1 1 calc R U . . .
C016 C 0.8955(3) 0.6965(2) 0.38194(10) 0.0398(6) Uani 1 1 d . . . . .
H016 H 0.9268 0.6355 0.3836 0.048 Uiso 1 1 calc R U . . .
C017 C 0.1062(3) 0.11488(17) 0.33613(10) 0.0376(6) Uani 1 1 d . . . . .
H017 H 0.0440 0.0743 0.3520 0.045 Uiso 1 1 calc R U . . .
C018 C 0.7026(3) 1.22546(18) 0.43365(10) 0.0380(6) Uani 1 1 d . . . . .
H018 H 0.7690 1.2630 0.4175 0.046 Uiso 1 1 calc R U . . .
C019 C 0.5960(3) 0.50571(18) 0.45154(9) 0.0367(6) Uani 1 1 d . . . . .
H019 H 0.6312 0.5275 0.4227 0.044 Uiso 1 1 calc R U . . .
C01A C 0.8954(3) 0.7412(2) 0.33962(9) 0.0416(6) Uani 1 1 d . . . . .
H01A H 0.9259 0.7107 0.3124 0.050 Uiso 1 1 calc R U . . .
C01B C 0.7600(3) 0.87849(18) 0.46273(8) 0.0320(5) Uani 1 1 d . . . . .
H01B H 0.7841 0.9433 0.4596 0.038 Uiso 1 1 calc R U . . .
H01C H 0.8158 0.8544 0.4893 0.038 Uiso 1 1 calc R U . . .
C01C C 0.1537(3) 0.19351(17) 0.35815(9) 0.0337(5) Uani 1 1 d . . . . .
H01D H 0.1236 0.2059 0.3890 0.040 Uiso 1 1 calc R U . . .
C01D C 0.8512(3) 0.8301(2) 0.33715(9) 0.0402(6) Uani 1 1 d . . . . .
H01E H 0.8511 0.8606 0.3082 0.048 Uiso 1 1 calc R U . . .
C01E C 0.2876(3) 0.23345(18) 0.29030(9) 0.0362(6) Uani 1 1 d . . . . .
H01F H 0.3496 0.2738 0.2742 0.043 Uiso 1 1 calc R U . . .
C01F C 0.2411(3) 0.15529(18) 0.26884(9) 0.0391(6) Uani 1 1 d . . . . .
H01G H 0.2724 0.1422 0.2382 0.047 Uiso 1 1 calc R U . . .
C01G C 0.6672(3) 0.52707(19) 0.49261(10) 0.0426(6) Uani 1 1 d . . . . .
H01H H 0.7501 0.5649 0.4918 0.051 Uiso 1 1 calc R U . . .
C01H C 0.2352(3) 0.5793(2) 0.24291(9) 0.0419(6) Uani 1 1 d . . . . .
H01I H 0.1391 0.6054 0.2500 0.050 Uiso 1 1 calc R U . . .
H01J H 0.2241 0.5348 0.2176 0.050 Uiso 1 1 calc R U . . .
C01I C 0.6554(3) 1.24927(17) 0.47733(10) 0.0370(5) Uani 1 1 d . . . . .
H01K H 0.6897 1.3031 0.4914 0.044 Uiso 1 1 calc R U . . .
C01J C 0.1674(3) 0.8656(2) 0.17408(9) 0.0434(6) Uani 1 1 d . . . . .
H01L H 0.1170 0.8074 0.1725 0.065 Uiso 1 1 calc R U . . .
H01M H 0.2442 0.8671 0.1507 0.065 Uiso 1 1 calc R U . . .
H01N H 0.0984 0.9144 0.1681 0.065 Uiso 1 1 calc R U . . .
C01K C 0.3395(4) 0.65208(19) 0.22916(10) 0.0477(7) Uani 1 1 d . . . . .
H01O H 0.3029 0.6834 0.2016 0.072 Uiso 1 1 calc R U . . .
H01P H 0.4338 0.6252 0.2222 0.072 Uiso 1 1 calc R U . . .
H01Q H 0.3498 0.6952 0.2547 0.072 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
S001 O002 1.4315(18) . ?
S001 O003 1.4437(18) . ?
S001 C00M 1.747(2) . ?
S001 C01B 1.792(3) . ?
O004 C00I 1.337(3) . ?
O004 C01H 1.446(3) . ?
O005 C00I 1.211(3) . ?
N006 C00E 1.368(3) . ?
N006 C00F 1.435(3) . ?
N006 C00Y 1.375(3) . ?
N007 C00C 1.371(3) . ?
N007 C00K 1.438(3) . ?
N007 C00X 1.376(3) . ?
C008 H008 0.9500 . ?
C008 C00A 1.393(3) . ?
C008 C00B 1.389(3) . ?
C009 C00B 1.390(3) . ?
C009 C00C 1.487(3) . ?
C009 C00J 1.395(3) . ?
C00A C00E 1.481(3) . ?
C00A C00U 1.391(3) . ?
C00B H00B 0.9500 . ?
C00C C00D 1.389(3) . ?
C00D C00H 1.432(3) . ?
C00D C00I 1.471(3) . ?
C00E C00M 1.389(3) . ?
C00F C00G 1.388(3) . ?
C00F C00N 1.387(3) . ?
C00G H00G 0.9500 . ?
C00G C00W 1.386(3) . ?
C00H C00S 1.484(3) . ?
C00H C00X 1.368(3) . ?
C00J H00J 0.9500 . ?
C00J C00U 1.381(3) . ?
C00K C00R 1.388(3) . ?
C00K C019 1.385(3) . ?
C00L C00O 1.487(3) . ?
C00L C00T 1.395(4) . ?
C00L C00V 1.395(4) . ?
C00M C00O 1.435(3) . ?
C00N H00N 0.9500 . ?
C00N C00Z 1.385(4) . ?
C00O C00Y 1.369(3) . ?
C00P H00P 0.9500 . ?
C00P C00R 1.391(3) . ?
C00P C012 1.380(4) . ?
C00Q C011 1.394(3) . ?
C00Q C013 1.389(4) . ?
C00Q C01B 1.501(3) . ?
C00R H00R 0.9500 . ?
C00S C01C 1.389(4) . ?
C00S C01E 1.395(3) . ?
C00T H00T 0.9500 . ?
C00T C018 1.392(4) . ?
C00U H00U 0.9500 . ?
C00V H00V 0.9500 . ?
C00V C015 1.393(4) . ?
C00W H00W 0.9500 . ?
C00W C014 1.401(3) . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C00Z C014 1.390(4) . ?
C010 H010 0.9500 . ?
C010 C017 1.383(4) . ?
C010 C01F 1.381(4) . ?
C011 H011 0.9500 . ?
C011 C01D 1.386(4) . ?
C012 H012 0.9500 . ?
C012 C01G 1.388(4) . ?
C013 H013 0.9500 . ?
C013 C016 1.385(4) . ?
C014 C01J 1.512(3) . ?
C015 H015 0.9500 . ?
C015 C01I 1.384(4) . ?
C016 H016 0.9500 . ?
C016 C01A 1.390(4) . ?
C017 H017 0.9500 . ?
C017 C01C 1.398(4) . ?
C018 H018 0.9500 . ?
C018 C01I 1.380(4) . ?
C019 H019 0.9500 . ?
C019 C01G 1.392(4) . ?
C01A H01A 0.9500 . ?
C01A C01D 1.381(4) . ?
C01B H01B 0.9900 . ?
C01B H01C 0.9900 . ?
C01C H01D 0.9500 . ?
C01D H01E 0.9500 . ?
C01E H01F 0.9500 . ?
C01E C01F 1.382(4) . ?
C01F H01G 0.9500 . ?
C01G H01H 0.9500 . ?
C01H H01I 0.9900 . ?
C01H H01J 0.9900 . ?
C01H C01K 1.501(4) . ?
C01I H01K 0.9500 . ?
C01J H01L 0.9800 . ?
C01J H01M 0.9800 . ?
C01J H01N 0.9800 . ?
C01K H01O 0.9800 . ?
C01K H01P 0.9800 . ?
C01K H01Q 0.9800 . ?

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
O002 S001 O003 118.19(11) . . ?
O002 S001 C00M 109.74(11) . . ?
O002 S001 C01B 108.55(11) . . ?
O003 S001 C00M 108.86(11) . . ?
O003 S001 C01B 106.98(11) . . ?
C00M S001 C01B 103.48(11) . . ?
C00I O004 C01H 117.5(2) . . ?
C00E N006 C00F 127.13(19) . . ?
C00E N006 C00Y 109.81(18) . . ?
C00Y N006 C00F 123.06(19) . . ?
C00C N007 C00K 127.14(19) . . ?
C00C N007 C00X 109.62(19) . . ?
C00X N007 C00K 123.17(19) . . ?
C00A C008 H008 120.0 . . ?
C00B C008 H008 120.0 . . ?
C00B C008 C00A 120.0(2) . . ?
C00B C009 C00C 119.2(2) . . ?
C00B C009 C00J 119.3(2) . . ?
C00J C009 C00C 121.4(2) . . ?
C008 C00A C00E 120.9(2) . . ?
C00U C00A C008 119.6(2) . . ?
C00U C00A C00E 119.4(2) . . ?
C008 C00B C009 120.4(2) . . ?
C008 C00B H00B 119.8 . . ?
C009 C00B H00B 119.8 . . ?
N007 C00C C009 121.51(19) . . ?
N007 C00C C00D 107.2(2) . . ?
C00D C00C C009 130.8(2) . . ?
C00C C00D C00H 107.8(2) . . ?
C00C C00D C00I 125.3(2) . . ?
C00H C00D C00I 126.7(2) . . ?
N006 C00E C00A 121.80(19) . . ?
N006 C00E C00M 106.68(19) . . ?
C00M C00E C00A 131.4(2) . . ?
C00G C00F N006 121.0(2) . . ?
C00N C00F N006 118.6(2) . . ?
C00N C00F C00G 120.4(2) . . ?
C00F C00G H00G 120.3 . . ?
C00W C00G C00F 119.5(2) . . ?
C00W C00G H00G 120.3 . . ?
C00D C00H C00S 128.3(2) . . ?
C00X C00H C00D 106.5(2) . . ?
C00X C00H C00S 125.1(2) . . ?
O004 C00I C00D 112.0(2) . . ?
O005 C00I O004 122.9(2) . . ?
O005 C00I C00D 125.1(2) . . ?
C009 C00J H00J 119.8 . . ?
C00U C00J C009 120.4(2) . . ?
C00U C00J H00J 119.8 . . ?
C00R C00K N007 118.8(2) . . ?
C019 C00K N007 120.6(2) . . ?
C019 C00K C00R 120.5(2) . . ?
C00T C00L C00O 119.1(2) . . ?
C00V C00L C00O 122.3(2) . . ?
C00V C00L C00T 118.5(2) . . ?
C00E C00M S001 123.23(18) . . ?
C00E C00M C00O 108.59(19) . . ?
C00O C00M S001 126.25(17) . . ?
C00F C00N H00N 120.2 . . ?
C00Z C00N C00F 119.6(2) . . ?
C00Z C00N H00N 120.2 . . ?
C00M C00O C00L 131.6(2) . . ?
C00Y C00O C00L 122.9(2) . . ?
C00Y C00O C00M 105.5(2) . . ?
C00R C00P H00P 119.7 . . ?
C012 C00P H00P 119.7 . . ?
C012 C00P C00R 120.6(2) . . ?
C011 C00Q C01B 120.6(2) . . ?
C013 C00Q C011 119.3(2) . . ?
C013 C00Q C01B 120.2(2) . . ?
C00K C00R C00P 119.5(2) . . ?
C00K C00R H00R 120.2 . . ?
C00P C00R H00R 120.2 . . ?
C01C C00S C00H 120.8(2) . . ?
C01C C00S C01E 118.4(2) . . ?
C01E C00S C00H 120.8(2) . . ?
C00L C00T H00T 119.4 . . ?
C018 C00T C00L 121.1(2) . . ?
C018 C00T H00T 119.4 . . ?
C00A C00U H00U 119.9 . . ?
C00J C00U C00A 120.2(2) . . ?
C00J C00U H00U 119.9 . . ?
C00L C00V H00V 119.9 . . ?
C015 C00V C00L 120.2(3) . . ?
C015 C00V H00V 119.9 . . ?
C00G C00W H00W 119.4 . . ?
C00G C00W C014 121.1(2) . . ?
C014 C00W H00W 119.4 . . ?
N007 C00X H00X 125.5 . . ?
C00H C00X N007 108.9(2) . . ?
C00H C00X H00X 125.5 . . ?
N006 C00Y H00Y 125.3 . . ?
C00O C00Y N006 109.4(2) . . ?
C00O C00Y H00Y 125.3 . . ?
C00N C00Z H00Z 119.3 . . ?
C00N C00Z C014 121.3(2) . . ?
C014 C00Z H00Z 119.3 . . ?
C017 C010 H010 120.4 . . ?
C01F C010 H010 120.4 . . ?
C01F C010 C017 119.2(2) . . ?
C00Q C011 H011 119.8 . . ?
C01D C011 C00Q 120.5(3) . . ?
C01D C011 H011 119.8 . . ?
C00P C012 H012 120.3 . . ?
C00P C012 C01G 119.4(2) . . ?
C01G C012 H012 120.3 . . ?
C00Q C013 H013 119.9 . . ?
C016 C013 C00Q 120.2(2) . . ?
C016 C013 H013 119.9 . . ?
C00W C014 C01J 120.8(2) . . ?
C00Z C014 C00W 118.1(2) . . ?
C00Z C014 C01J 121.1(2) . . ?
C00V C015 H015 119.7 . . ?
C01I C015 C00V 120.5(3) . . ?
C01I C015 H015 119.7 . . ?
C013 C016 H016 119.9 . . ?
C013 C016 C01A 120.1(3) . . ?
C01A C016 H016 119.9 . . ?
C010 C017 H017 119.9 . . ?
C010 C017 C01C 120.2(3) . . ?
C01C C017 H017 119.9 . . ?
C00T C018 H018 120.1 . . ?
C01I C018 C00T 119.7(3) . . ?
C01I C018 H018 120.1 . . ?
C00K C019 H019 120.4 . . ?
C00K C019 C01G 119.1(2) . . ?
C01G C019 H019 120.4 . . ?
C016 C01A H01A 120.0 . . ?
C01D C01A C016 120.0(3) . . ?
C01D C01A H01A 120.0 . . ?
S001 C01B H01B 108.8 . . ?
S001 C01B H01C 108.8 . . ?
C00Q C01B S001 113.89(16) . . ?
C00Q C01B H01B 108.8 . . ?
C00Q C01B H01C 108.8 . . ?
H01B C01B H01C 107.7 . . ?
C00S C01C C017 120.7(2) . . ?
C00S C01C H01D 119.7 . . ?
C017 C01C H01D 119.7 . . ?
C011 C01D H01E 120.0 . . ?
C01A C01D C011 119.9(3) . . ?
C01A C01D H01E 120.0 . . ?
C00S C01E H01F 119.7 . . ?
C01F C01E C00S 120.6(3) . . ?
C01F C01E H01F 119.7 . . ?
C010 C01F C01E 120.9(3) . . ?
C010 C01F H01G 119.6 . . ?
C01E C01F H01G 119.6 . . ?
C012 C01G C019 120.8(3) . . ?
C012 C01G H01H 119.6 . . ?
C019 C01G H01H 119.6 . . ?
O004 C01H H01I 110.5 . . ?
O004 C01H H01J 110.5 . . ?
O004 C01H C01K 106.1(2) . . ?
H01I C01H H01J 108.7 . . ?
C01K C01H H01I 110.5 . . ?
C01K C01H H01J 110.5 . . ?
C015 C01I H01K 120.0 . . ?
C018 C01I C015 120.0(2) . . ?
C018 C01I H01K 120.0 . . ?
C014 C01J H01L 109.5 . . ?
C014 C01J H01M 109.5 . . ?
C014 C01J H01N 109.5 . . ?
H01L C01J H01M 109.5 . . ?
H01L C01J H01N 109.5 . . ?
H01M C01J H01N 109.5 . . ?
C01H C01K H01O 109.5 . . ?
C01H C01K H01P 109.5 . . ?
C01H C01K H01Q 109.5 . . ?
H01O C01K H01P 109.5 . . ?
H01O C01K H01Q 109.5 . . ?
H01P C01K H01Q 109.5 . . ?

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
S001 C00M C00O C00L -13.2(4) . . . . ?
S001 C00M C00O C00Y 165.13(18) . . . . ?
O002 S001 C00M C00E -16.9(2) . . . . ?
O002 S001 C00M C00O -179.2(2) . . . . ?
O002 S001 C01B C00Q 56.1(2) . . . . ?
O003 S001 C00M C00E -147.65(19) . . . . ?
O003 S001 C00M C00O 50.0(2) . . . . ?
O003 S001 C01B C00Q -175.33(18) . . . . ?
N006 C00E C00M S001 -166.06(17) . . . . ?
N006 C00E C00M C00O -1.0(3) . . . . ?
N006 C00F C00G C00W 175.6(2) . . . . ?
N006 C00F C00N C00Z -175.0(2) . . . . ?
N007 C00C C00D C00H 0.1(3) . . . . ?
N007 C00C C00D C00I 174.6(2) . . . . ?
N007 C00K C00R C00P 176.4(2) . . . . ?
N007 C00K C019 C01G -178.1(2) . . . . ?
C008 C00A C00E N006 -114.2(3) . . . . ?
C008 C00A C00E C00M 71.1(3) . . . . ?
C008 C00A C00U C00J -2.2(3) . . . . ?
C009 C00C C00D C00H -171.5(2) . . . . ?
C009 C00C C00D C00I 3.0(4) . . . . ?
C009 C00J C00U C00A 0.7(4) . . . . ?
C00A C008 C00B C009 -0.1(3) . . . . ?
C00A C00E C00M S001 9.2(4) . . . . ?
C00A C00E C00M C00O 174.2(2) . . . . ?
C00B C008 C00A C00E -176.9(2) . . . . ?
C00B C008 C00A C00U 1.8(3) . . . . ?
C00B C009 C00C N007 -69.1(3) . . . . ?
C00B C009 C00C C00D 101.4(3) . . . . ?
C00B C009 C00J C00U 1.0(3) . . . . ?
C00C N007 C00K C00R 137.4(2) . . . . ?
C00C N007 C00K C019 -45.2(3) . . . . ?
C00C N007 C00X C00H -0.1(3) . . . . ?
C00C C009 C00B C008 178.6(2) . . . . ?
C00C C009 C00J C00U -179.0(2) . . . . ?
C00C C00D C00H C00S -177.0(2) . . . . ?
C00C C00D C00H C00X -0.2(3) . . . . ?
C00C C00D C00I O004 26.4(3) . . . . ?
C00C C00D C00I O005 -155.7(3) . . . . ?
C00D C00H C00S C01C -133.9(3) . . . . ?
C00D C00H C00S C01E 47.4(4) . . . . ?
C00D C00H C00X N007 0.2(3) . . . . ?
C00E N006 C00F C00G 57.8(3) . . . . ?
C00E N006 C00F C00N -125.0(3) . . . . ?
C00E N006 C00Y C00O -0.6(3) . . . . ?
C00E C00A C00U C00J 176.6(2) . . . . ?
C00E C00M C00O C00L -177.7(3) . . . . ?
C00E C00M C00O C00Y 0.7(3) . . . . ?
C00F N006 C00E C00A 4.8(4) . . . . ?
C00F N006 C00E C00M -179.4(2) . . . . ?
C00F N006 C00Y C00O 179.8(2) . . . . ?
C00F C00G C00W C014 -0.6(4) . . . . ?
C00F C00N C00Z C014 -0.7(4) . . . . ?
C00G C00F C00N C00Z 2.2(4) . . . . ?
C00G C00W C014 C00Z 2.1(4) . . . . ?
C00G C00W C014 C01J -177.8(3) . . . . ?
C00H C00D C00I O004 -160.2(2) . . . . ?
C00H C00D C00I O005 17.7(4) . . . . ?
C00H C00S C01C C017 -179.2(2) . . . . ?
C00H C00S C01E C01F 178.7(2) . . . . ?
C00I O004 C01H C01K -168.1(2) . . . . ?
C00I C00D C00H C00S 8.6(4) . . . . ?
C00I C00D C00H C00X -174.6(2) . . . . ?
C00J C009 C00B C008 -1.4(3) . . . . ?
C00J C009 C00C N007 110.9(3) . . . . ?
C00J C009 C00C C00D -78.6(3) . . . . ?
C00K N007 C00C C009 -10.4(3) . . . . ?
C00K N007 C00C C00D 177.1(2) . . . . ?
C00K N007 C00X C00H -177.3(2) . . . . ?
C00K C019 C01G C012 1.6(4) . . . . ?
C00L C00O C00Y N006 178.5(2) . . . . ?
C00L C00T C018 C01I 0.1(4) . . . . ?
C00L C00V C015 C01I -0.5(4) . . . . ?
C00M S001 C01B C00Q -60.5(2) . . . . ?
C00M C00O C00Y N006 0.0(3) . . . . ?
C00N C00F C00G C00W -1.6(4) . . . . ?
C00N C00Z C014 C00W -1.4(4) . . . . ?
C00N C00Z C014 C01J 178.5(3) . . . . ?
C00O C00L C00T C018 176.9(2) . . . . ?
C00O C00L C00V C015 -176.6(2) . . . . ?
C00P C012 C01G C019 -0.7(4) . . . . ?
C00Q C011 C01D C01A -0.1(4) . . . . ?
C00Q C013 C016 C01A -1.1(4) . . . . ?
C00R C00K C019 C01G -0.7(4) . . . . ?
C00R C00P C012 C01G -1.2(4) . . . . ?
C00S C00H C00X N007 177.2(2) . . . . ?
C00S C01E C01F C010 0.7(4) . . . . ?
C00T C00L C00O C00M 131.3(3) . . . . ?
C00T C00L C00O C00Y -46.8(4) . . . . ?
C00T C00L C00V C015 0.3(4) . . . . ?
C00T C018 C01I C015 -0.3(4) . . . . ?
C00U C00A C00E N006 67.0(3) . . . . ?
C00U C00A C00E C00M -107.6(3) . . . . ?
C00V C00L C00O C00M -51.8(4) . . . . ?
C00V C00L C00O C00Y 130.1(3) . . . . ?
C00V C00L C00T C018 -0.1(4) . . . . ?
C00V C015 C01I C018 0.5(4) . . . . ?
C00X N007 C00C C009 172.5(2) . . . . ?
C00X N007 C00C C00D 0.0(3) . . . . ?
C00X N007 C00K C00R -45.8(3) . . . . ?
C00X N007 C00K C019 131.6(3) . . . . ?
C00X C00H C00S C01C 49.7(4) . . . . ?
C00X C00H C00S C01E -129.0(3) . . . . ?
C00Y N006 C00E C00A -174.8(2) . . . . ?
C00Y N006 C00E C00M 1.0(3) . . . . ?
C00Y N006 C00F C00G -122.7(3) . . . . ?
C00Y N006 C00F C00N 54.5(3) . . . . ?
C010 C017 C01C C00S 0.2(4) . . . . ?
C011 C00Q C013 C016 1.0(4) . . . . ?
C011 C00Q C01B S001 91.2(3) . . . . ?
C012 C00P C00R C00K 2.0(4) . . . . ?
C013 C00Q C011 C01D -0.3(4) . . . . ?
C013 C00Q C01B S001 -89.2(3) . . . . ?
C013 C016 C01A C01D 0.6(4) . . . . ?
C016 C01A C01D C011 0.0(4) . . . . ?
C017 C010 C01F C01E -0.9(4) . . . . ?
C019 C00K C00R C00P -1.0(4) . . . . ?
C01B S001 C00M C00E 98.8(2) . . . . ?
C01B S001 C00M C00O -63.5(2) . . . . ?
C01B C00Q C011 C01D 179.3(2) . . . . ?
C01B C00Q C013 C016 -178.7(2) . . . . ?
C01C C00S C01E C01F 0.0(4) . . . . ?
C01E C00S C01C C017 -0.4(4) . . . . ?
C01F C010 C017 C01C 0.5(4) . . . . ?
C01H O004 C00I O005 6.4(4) . . . . ?
C01H O004 C00I C00D -175.6(2) . . . . ?

_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 1.665
_oxdiff_exptl_absorpt_empirical_full_min 0.509
