# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_exp_204
_database_code_depnum_ccdc_archive 'CCDC 1981665'
loop_
_audit_author_name
_audit_author_address
'Pavel A. Slepukhin'
;Postovsky Institute of Organic Synthesis, Ural Division, Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2020-02-03 deposited with the CCDC.	2020-04-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
(3-(4-methoxyphenyl)benzo[b]thieno[2,3-d]thiophen-2-yl)(phenyl)methanone
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H16 O2 S2'
_chemical_formula_sum            'C24 H16 O2 S2'
_chemical_formula_weight         400.49

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'
S S 0.1246 0.1234 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.5085(13)
_cell_length_b                   10.2845(7)
_cell_length_c                   21.0481(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.372(7)
_cell_angle_gamma                90.00
_cell_volume                     3999.6(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    3862
_cell_measurement_theta_min      3.6180
_cell_measurement_theta_max      27.6670

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1664
_exptl_absorpt_coefficient_mu    0.283
_exptl_absorpt_correction_T_min  0.79653
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.38a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       omega
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3
_diffrn_detector_area_resol_mean 16.5253
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24153
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0684
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.52
_diffrn_reflns_theta_max         30.95
_reflns_number_total             10789
_reflns_number_gt                5257
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0800P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0026(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10789
_refine_ls_number_parameters     508
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1301
_refine_ls_R_factor_gt           0.0551
_refine_ls_wR_factor_ref         0.1922
_refine_ls_wR_factor_gt          0.1332
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.002
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.10172(4) 0.38427(7) 0.50481(3) 0.0611(2) Uani 1 1 d . . .
O1 O 0.41690(14) 0.6358(3) 0.46193(13) 0.1093(9) Uani 1 1 d . . .
C1 C 0.4510(2) 0.5430(5) 0.4226(2) 0.1345(18) Uani 1 1 d . . .
H1A H 0.4922 0.5823 0.4046 0.202 Uiso 1 1 calc R . .
H1B H 0.4172 0.5153 0.3889 0.202 Uiso 1 1 calc R . .
H1C H 0.4665 0.4692 0.4478 0.202 Uiso 1 1 calc R . .
S2 S 0.08653(4) 0.49015(7) 0.69420(3) 0.0590(2) Uani 1 1 d . . .
C2 C 0.01600(16) 0.3380(2) 0.52607(13) 0.0589(7) Uani 1 1 d . . .
O2 O 0.18949(12) 0.6395(2) 0.77031(10) 0.0826(6) Uani 1 1 d . . .
C3 C -0.03693(19) 0.2808(3) 0.48584(16) 0.0731(8) Uani 1 1 d . . .
H3A H -0.0288 0.2656 0.4433 0.088 Uiso 1 1 calc R . .
C4 C -0.1018(2) 0.2471(3) 0.51013(19) 0.0826(10) Uani 1 1 d . . .
H4A H -0.1375 0.2076 0.4839 0.099 Uiso 1 1 calc R . .
C5 C -0.11443(18) 0.2712(3) 0.57343(19) 0.0820(10) Uani 1 1 d . . .
H5A H -0.1587 0.2480 0.5889 0.098 Uiso 1 1 calc R . .
C6 C -0.06231(16) 0.3293(3) 0.61384(16) 0.0692(8) Uani 1 1 d . . .
H6A H -0.0712 0.3444 0.6562 0.083 Uiso 1 1 calc R . .
C7 C 0.00353(15) 0.3646(2) 0.59029(13) 0.0565(6) Uani 1 1 d . . .
C8 C 0.06639(15) 0.4244(2) 0.62054(12) 0.0544(6) Uani 1 1 d . . .
C9 C 0.12270(15) 0.4401(2) 0.58162(12) 0.0525(6) Uani 1 1 d . . .
C10 C 0.18446(15) 0.5016(2) 0.61005(12) 0.0528(6) Uani 1 1 d . . .
C11 C 0.17270(15) 0.5317(2) 0.67325(12) 0.0551(6) Uani 1 1 d . . .
C12 C 0.21840(16) 0.5906(3) 0.72509(13) 0.0593(7) Uani 1 1 d . . .
C13 C 0.29828(17) 0.5901(3) 0.72334(13) 0.0692(8) Uani 1 1 d . . .
C14 C 0.3363(2) 0.6953(4) 0.74825(18) 0.0982(11) Uani 1 1 d . . .
H14A H 0.3119 0.7641 0.7661 0.118 Uiso 1 1 calc R . .
C15 C 0.4105(3) 0.6983(6) 0.7465(2) 0.1349(17) Uani 1 1 d . . .
H15A H 0.4362 0.7710 0.7615 0.162 Uiso 1 1 calc R . .
C16 C 0.4468(3) 0.5942(7) 0.7228(3) 0.138(2) Uani 1 1 d . . .
H16A H 0.4969 0.5961 0.7221 0.166 Uiso 1 1 calc R . .
C17 C 0.4090(2) 0.4872(5) 0.7001(2) 0.1087(14) Uani 1 1 d . . .
H17A H 0.4336 0.4160 0.6848 0.130 Uiso 1 1 calc R . .
C18 C 0.33571(18) 0.4857(4) 0.70012(15) 0.0791(9) Uani 1 1 d . . .
H18A H 0.3103 0.4135 0.6843 0.095 Uiso 1 1 calc R . .
C19 C 0.24793(14) 0.5352(3) 0.57333(12) 0.0547(6) Uani 1 1 d . . .
C20 C 0.27904(16) 0.4411(3) 0.53587(14) 0.0679(8) Uani 1 1 d . . .
H20A H 0.2616 0.3563 0.5362 0.081 Uiso 1 1 calc R . .
C21 C 0.33575(18) 0.4719(3) 0.49802(15) 0.0764(9) Uani 1 1 d . . .
H21A H 0.3557 0.4082 0.4730 0.092 Uiso 1 1 calc R . .
C22 C 0.36185(16) 0.5957(4) 0.49773(15) 0.0727(8) Uani 1 1 d . . .
C23 C 0.33141(17) 0.6900(3) 0.53423(15) 0.0733(8) Uani 1 1 d . . .
H23A H 0.3490 0.7746 0.5337 0.088 Uiso 1 1 calc R . .
C24 C 0.27553(15) 0.6599(3) 0.57126(13) 0.0614(7) Uani 1 1 d . . .
H24A H 0.2556 0.7248 0.5956 0.074 Uiso 1 1 calc R . .
S1A S -0.25076(5) 0.55118(9) 1.02361(4) 0.0775(3) Uani 1 1 d . . .
O1A O 0.01902(10) 0.38588(18) 0.84446(10) 0.0675(5) Uani 1 1 d . . .
C1A C 0.07990(17) 0.4486(3) 0.87478(19) 0.0891(11) Uani 1 1 d . . .
H1AA H 0.1234 0.4099 0.8609 0.134 Uiso 1 1 calc R . .
H1AB H 0.0785 0.4391 0.9201 0.134 Uiso 1 1 calc R . .
H1AC H 0.0790 0.5393 0.8640 0.134 Uiso 1 1 calc R . .
S2A S -0.40079(4) 0.61262(10) 0.87167(4) 0.0815(3) Uani 1 1 d . . .
C2A C -0.3323(2) 0.5934(3) 1.05573(15) 0.0786(9) Uani 1 1 d . . .
O2A O -0.37962(14) 0.5609(4) 0.74072(12) 0.1442(13) Uani 1 1 d . . .
C3A C -0.3440(3) 0.6076(4) 1.12025(18) 0.1129(14) Uani 1 1 d . . .
H3AA H -0.3069 0.5925 1.1511 0.136 Uiso 1 1 calc R . .
C4A C -0.4110(3) 0.6441(5) 1.1368(2) 0.1240(16) Uani 1 1 d . . .
H4AA H -0.4194 0.6544 1.1797 0.149 Uiso 1 1 calc R . .
C5A C -0.4669(3) 0.6664(4) 1.0918(2) 0.1085(13) Uani 1 1 d . . .
H5AA H -0.5122 0.6906 1.1049 0.130 Uiso 1 1 calc R . .
C6A C -0.4565(2) 0.6530(4) 1.02775(17) 0.0904(11) Uani 1 1 d . . .
H6AA H -0.4943 0.6674 0.9974 0.109 Uiso 1 1 calc R . .
C7A C -0.38810(18) 0.6173(3) 1.00968(15) 0.0700(8) Uani 1 1 d . . .
C8A C -0.36205(16) 0.6012(3) 0.94703(13) 0.0636(7) Uani 1 1 d . . .
C9A C -0.29064(15) 0.5676(3) 0.94705(12) 0.0576(7) Uani 1 1 d . . .
C10A C -0.26372(14) 0.5515(2) 0.88554(12) 0.0540(6) Uani 1 1 d . . .
C11A C -0.31806(15) 0.5779(3) 0.83980(13) 0.0650(7) Uani 1 1 d . . .
C12A C -0.32109(18) 0.5783(4) 0.76942(15) 0.0840(10) Uani 1 1 d . . .
C13A C -0.25601(16) 0.6010(3) 0.73402(13) 0.0648(8) Uani 1 1 d . . .
C14A C -0.25312(18) 0.5422(3) 0.67482(14) 0.0748(9) Uani 1 1 d . . .
H14B H -0.2920 0.4927 0.6586 0.090 Uiso 1 1 calc R . .
C15A C -0.1938(2) 0.5566(3) 0.64051(15) 0.0802(9) Uani 1 1 d . . .
H15B H -0.1927 0.5185 0.6005 0.096 Uiso 1 1 calc R . .
C16A C -0.1356(2) 0.6272(3) 0.66453(16) 0.0833(10) Uani 1 1 d . . .
H16B H -0.0942 0.6330 0.6417 0.100 Uiso 1 1 calc R . .
C17A C -0.1381(2) 0.6897(3) 0.72242(16) 0.0797(9) Uani 1 1 d . . .
H17B H -0.0992 0.7401 0.7379 0.096 Uiso 1 1 calc R . .
C18A C -0.19865(18) 0.6770(3) 0.75703(14) 0.0695(8) Uani 1 1 d . . .
H18B H -0.2009 0.7196 0.7959 0.083 Uiso 1 1 calc R . .
C19A C -0.18919(14) 0.5080(2) 0.87582(12) 0.0506(6) Uani 1 1 d . . .
C20A C -0.13100(14) 0.5655(2) 0.90893(13) 0.0568(7) Uani 1 1 d . . .
H20B H -0.1394 0.6305 0.9383 0.068 Uiso 1 1 calc R . .
C21A C -0.06057(15) 0.5290(2) 0.89962(13) 0.0582(7) Uani 1 1 d . . .
H21B H -0.0222 0.5691 0.9224 0.070 Uiso 1 1 calc R . .
C22A C -0.04776(14) 0.4323(2) 0.85612(12) 0.0520(6) Uani 1 1 d . . .
C23A C -0.10581(14) 0.3716(2) 0.82263(12) 0.0532(6) Uani 1 1 d . . .
H23B H -0.0975 0.3057 0.7937 0.064 Uiso 1 1 calc R . .
C24A C -0.17524(14) 0.4099(2) 0.83267(12) 0.0530(6) Uani 1 1 d . . .
H24B H -0.2137 0.3695 0.8102 0.064 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 C9 1.738(3) . ?
S1 C2 1.740(3) . ?
O1 C22 1.366(3) . ?
O1 C1 1.435(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
S2 C8 1.712(3) . ?
S2 C11 1.733(3) . ?
C2 C3 1.388(4) . ?
C2 C7 1.411(4) . ?
O2 C12 1.227(3) . ?
C3 C4 1.376(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.389(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.383(4) . ?
C5 H5A 0.9300 . ?
C6 C7 1.391(4) . ?
C6 H6A 0.9300 . ?
C7 C8 1.432(4) . ?
C8 C9 1.372(3) . ?
C9 C10 1.409(4) . ?
C10 C11 1.395(3) . ?
C10 C19 1.485(3) . ?
C11 C12 1.471(4) . ?
C12 C13 1.481(4) . ?
C13 C14 1.378(5) . ?
C13 C18 1.383(4) . ?
C14 C15 1.376(6) . ?
C14 H14A 0.9300 . ?
C15 C16 1.374(7) . ?
C15 H15A 0.9300 . ?
C16 C17 1.374(7) . ?
C16 H16A 0.9300 . ?
C17 C18 1.356(5) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C24 1.382(4) . ?
C19 C20 1.394(4) . ?
C20 C21 1.391(4) . ?
C20 H20A 0.9300 . ?
C21 C22 1.363(4) . ?
C21 H21A 0.9300 . ?
C22 C23 1.377(4) . ?
C23 C24 1.367(4) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
S1A C9A 1.741(3) . ?
S1A C2A 1.744(3) . ?
O1A C22A 1.361(3) . ?
O1A C1A 1.417(4) . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
S2A C8A 1.706(3) . ?
S2A C11A 1.744(3) . ?
C2A C3A 1.395(4) . ?
C2A C7A 1.396(5) . ?
O2A C12A 1.222(4) . ?
C3A C4A 1.362(6) . ?
C3A H3AA 0.9300 . ?
C4A C5A 1.380(6) . ?
C4A H4AA 0.9300 . ?
C5A C6A 1.381(5) . ?
C5A H5AA 0.9300 . ?
C6A C7A 1.393(4) . ?
C6A H6AA 0.9300 . ?
C7A C8A 1.440(4) . ?
C8A C9A 1.366(4) . ?
C9A C10A 1.424(3) . ?
C10A C11A 1.378(4) . ?
C10A C19A 1.476(3) . ?
C11A C12A 1.479(4) . ?
C12A C13A 1.472(4) . ?
C13A C18A 1.383(4) . ?
C13A C14A 1.389(4) . ?
C14A C15A 1.357(4) . ?
C14A H14B 0.9300 . ?
C15A C16A 1.371(5) . ?
C15A H15B 0.9300 . ?
C16A C17A 1.381(4) . ?
C16A H16B 0.9300 . ?
C17A C18A 1.378(4) . ?
C17A H17B 0.9300 . ?
C18A H18B 0.9300 . ?
C19A C20A 1.381(4) . ?
C19A C24A 1.392(3) . ?
C20A C21A 1.381(4) . ?
C20A H20B 0.9300 . ?
C21A C22A 1.382(3) . ?
C21A H21B 0.9300 . ?
C22A C23A 1.397(4) . ?
C23A C24A 1.372(3) . ?
C23A H23B 0.9300 . ?
C24A H24B 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
C9 S1 C2 90.47(13) . . ?
C22 O1 C1 119.1(3) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C8 S2 C11 91.23(13) . . ?
C3 C2 C7 121.2(3) . . ?
C3 C2 S1 125.5(2) . . ?
C7 C2 S1 113.3(2) . . ?
C4 C3 C2 118.7(3) . . ?
C4 C3 H3A 120.7 . . ?
C2 C3 H3A 120.7 . . ?
C3 C4 C5 120.8(3) . . ?
C3 C4 H4A 119.6 . . ?
C5 C4 H4A 119.6 . . ?
C6 C5 C4 121.1(3) . . ?
C6 C5 H5A 119.5 . . ?
C4 C5 H5A 119.5 . . ?
C5 C6 C7 119.2(3) . . ?
C5 C6 H6A 120.4 . . ?
C7 C6 H6A 120.4 . . ?
C6 C7 C2 119.1(3) . . ?
C6 C7 C8 131.3(3) . . ?
C2 C7 C8 109.6(2) . . ?
C9 C8 C7 114.2(2) . . ?
C9 C8 S2 111.2(2) . . ?
C7 C8 S2 134.4(2) . . ?
C8 C9 C10 115.1(2) . . ?
C8 C9 S1 112.4(2) . . ?
C10 C9 S1 132.4(2) . . ?
C11 C10 C9 109.7(2) . . ?
C11 C10 C19 128.1(3) . . ?
C9 C10 C19 122.1(2) . . ?
C10 C11 C12 133.1(3) . . ?
C10 C11 S2 112.7(2) . . ?
C12 C11 S2 114.23(19) . . ?
O2 C12 C11 119.1(3) . . ?
O2 C12 C13 120.1(3) . . ?
C11 C12 C13 120.8(2) . . ?
C14 C13 C18 119.3(3) . . ?
C14 C13 C12 118.4(3) . . ?
C18 C13 C12 122.2(3) . . ?
C15 C14 C13 119.7(4) . . ?
C15 C14 H14A 120.1 . . ?
C13 C14 H14A 120.1 . . ?
C16 C15 C14 120.1(5) . . ?
C16 C15 H15A 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C15 C16 C17 120.1(5) . . ?
C15 C16 H16A 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C18 C17 C16 119.8(5) . . ?
C18 C17 H17A 120.1 . . ?
C16 C17 H17A 120.1 . . ?
C17 C18 C13 120.9(4) . . ?
C17 C18 H18A 119.6 . . ?
C13 C18 H18A 119.6 . . ?
C24 C19 C20 117.4(3) . . ?
C24 C19 C10 122.6(2) . . ?
C20 C19 C10 119.9(2) . . ?
C21 C20 C19 121.1(3) . . ?
C21 C20 H20A 119.4 . . ?
C19 C20 H20A 119.4 . . ?
C22 C21 C20 119.7(3) . . ?
C22 C21 H21A 120.2 . . ?
C20 C21 H21A 120.2 . . ?
C21 C22 O1 124.1(3) . . ?
C21 C22 C23 119.9(3) . . ?
O1 C22 C23 116.0(3) . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H23A 119.8 . . ?
C22 C23 H23A 119.8 . . ?
C23 C24 C19 121.4(3) . . ?
C23 C24 H24A 119.3 . . ?
C19 C24 H24A 119.3 . . ?
C9A S1A C2A 90.31(15) . . ?
C22A O1A C1A 117.8(2) . . ?
O1A C1A H1AA 109.5 . . ?
O1A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
O1A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C8A S2A C11A 90.76(14) . . ?
C3A C2A C7A 120.4(3) . . ?
C3A C2A S1A 126.2(3) . . ?
C7A C2A S1A 113.4(2) . . ?
C4A C3A C2A 118.3(4) . . ?
C4A C3A H3AA 120.8 . . ?
C2A C3A H3AA 120.8 . . ?
C3A C4A C5A 121.8(4) . . ?
C3A C4A H4AA 119.1 . . ?
C5A C4A H4AA 119.1 . . ?
C4A C5A C6A 120.8(4) . . ?
C4A C5A H5AA 119.6 . . ?
C6A C5A H5AA 119.6 . . ?
C5A C6A C7A 118.3(4) . . ?
C5A C6A H6AA 120.9 . . ?
C7A C6A H6AA 120.9 . . ?
C6A C7A C2A 120.3(3) . . ?
C6A C7A C8A 129.7(3) . . ?
C2A C7A C8A 110.0(3) . . ?
C9A C8A C7A 113.9(3) . . ?
C9A C8A S2A 111.8(2) . . ?
C7A C8A S2A 134.3(2) . . ?
C8A C9A C10A 114.8(2) . . ?
C8A C9A S1A 112.5(2) . . ?
C10A C9A S1A 132.7(2) . . ?
C11A C10A C9A 109.4(2) . . ?
C11A C10A C19A 127.8(2) . . ?
C9A C10A C19A 122.8(2) . . ?
C10A C11A C12A 133.1(3) . . ?
C10A C11A S2A 113.1(2) . . ?
C12A C11A S2A 113.7(2) . . ?
O2A C12A C13A 120.1(3) . . ?
O2A C12A C11A 118.4(3) . . ?
C13A C12A C11A 121.6(3) . . ?
C18A C13A C14A 119.4(3) . . ?
C18A C13A C12A 123.1(3) . . ?
C14A C13A C12A 117.4(3) . . ?
C15A C14A C13A 120.3(3) . . ?
C15A C14A H14B 119.8 . . ?
C13A C14A H14B 119.8 . . ?
C14A C15A C16A 120.3(3) . . ?
C14A C15A H15B 119.8 . . ?
C16A C15A H15B 119.8 . . ?
C15A C16A C17A 120.3(3) . . ?
C15A C16A H16B 119.8 . . ?
C17A C16A H16B 119.8 . . ?
C18A C17A C16A 119.5(3) . . ?
C18A C17A H17B 120.2 . . ?
C16A C17A H17B 120.2 . . ?
C17A C18A C13A 120.0(3) . . ?
C17A C18A H18B 120.0 . . ?
C13A C18A H18B 120.0 . . ?
C20A C19A C24A 118.1(2) . . ?
C20A C19A C10A 120.5(2) . . ?
C24A C19A C10A 121.4(2) . . ?
C19A C20A C21A 121.8(2) . . ?
C19A C20A H20B 119.1 . . ?
C21A C20A H20B 119.1 . . ?
C20A C21A C22A 119.3(3) . . ?
C20A C21A H21B 120.3 . . ?
C22A C21A H21B 120.3 . . ?
O1A C22A C21A 124.4(2) . . ?
O1A C22A C23A 115.6(2) . . ?
C21A C22A C23A 119.9(2) . . ?
C24A C23A C22A 119.6(2) . . ?
C24A C23A H23B 120.2 . . ?
C22A C23A H23B 120.2 . . ?
C23A C24A C19A 121.3(2) . . ?
C23A C24A H24B 119.3 . . ?
C19A C24A H24B 119.3 . . ?

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
C9 S1 C2 C3 179.9(3) . . . . ?
C9 S1 C2 C7 0.1(2) . . . . ?
C7 C2 C3 C4 -1.6(4) . . . . ?
S1 C2 C3 C4 178.6(2) . . . . ?
C2 C3 C4 C5 0.8(4) . . . . ?
C3 C4 C5 C6 -0.3(5) . . . . ?
C4 C5 C6 C7 0.5(4) . . . . ?
C5 C6 C7 C2 -1.2(4) . . . . ?
C5 C6 C7 C8 -179.6(3) . . . . ?
C3 C2 C7 C6 1.9(4) . . . . ?
S1 C2 C7 C6 -178.3(2) . . . . ?
C3 C2 C7 C8 -179.4(2) . . . . ?
S1 C2 C7 C8 0.4(3) . . . . ?
C6 C7 C8 C9 177.7(3) . . . . ?
C2 C7 C8 C9 -0.8(3) . . . . ?
C6 C7 C8 S2 -6.5(5) . . . . ?
C2 C7 C8 S2 175.0(2) . . . . ?
C11 S2 C8 C9 -2.64(19) . . . . ?
C11 S2 C8 C7 -178.5(3) . . . . ?
C7 C8 C9 C10 178.5(2) . . . . ?
S2 C8 C9 C10 1.8(3) . . . . ?
C7 C8 C9 S1 0.8(3) . . . . ?
S2 C8 C9 S1 -175.91(13) . . . . ?
C2 S1 C9 C8 -0.52(19) . . . . ?
C2 S1 C9 C10 -177.7(3) . . . . ?
C8 C9 C10 C11 0.4(3) . . . . ?
S1 C9 C10 C11 177.5(2) . . . . ?
C8 C9 C10 C19 -175.2(2) . . . . ?
S1 C9 C10 C19 1.9(4) . . . . ?
C9 C10 C11 C12 177.3(3) . . . . ?
C19 C10 C11 C12 -7.4(5) . . . . ?
C9 C10 C11 S2 -2.4(3) . . . . ?
C19 C10 C11 S2 172.8(2) . . . . ?
C8 S2 C11 C10 2.9(2) . . . . ?
C8 S2 C11 C12 -176.9(2) . . . . ?
C10 C11 C12 O2 159.6(3) . . . . ?
S2 C11 C12 O2 -20.7(3) . . . . ?
C10 C11 C12 C13 -21.0(4) . . . . ?
S2 C11 C12 C13 158.8(2) . . . . ?
O2 C12 C13 C14 -35.3(4) . . . . ?
C11 C12 C13 C14 145.2(3) . . . . ?
O2 C12 C13 C18 141.9(3) . . . . ?
C11 C12 C13 C18 -37.6(4) . . . . ?
C18 C13 C14 C15 3.5(5) . . . . ?
C12 C13 C14 C15 -179.2(3) . . . . ?
C13 C14 C15 C16 -3.0(7) . . . . ?
C14 C15 C16 C17 0.6(8) . . . . ?
C15 C16 C17 C18 1.3(7) . . . . ?
C16 C17 C18 C13 -0.7(6) . . . . ?
C14 C13 C18 C17 -1.7(5) . . . . ?
C12 C13 C18 C17 -178.9(3) . . . . ?
C11 C10 C19 C24 -49.7(4) . . . . ?
C9 C10 C19 C24 125.0(3) . . . . ?
C11 C10 C19 C20 134.5(3) . . . . ?
C9 C10 C19 C20 -50.8(4) . . . . ?
C24 C19 C20 C21 0.1(4) . . . . ?
C10 C19 C20 C21 176.1(3) . . . . ?
C19 C20 C21 C22 0.5(5) . . . . ?
C20 C21 C22 O1 -179.5(3) . . . . ?
C20 C21 C22 C23 -0.8(5) . . . . ?
C1 O1 C22 C21 -1.1(5) . . . . ?
C1 O1 C22 C23 -179.8(3) . . . . ?
C21 C22 C23 C24 0.6(5) . . . . ?
O1 C22 C23 C24 179.4(3) . . . . ?
C22 C23 C24 C19 0.0(5) . . . . ?
C20 C19 C24 C23 -0.3(4) . . . . ?
C10 C19 C24 C23 -176.2(3) . . . . ?
C9A S1A C2A C3A -177.3(3) . . . . ?
C9A S1A C2A C7A 0.8(3) . . . . ?
C7A C2A C3A C4A 0.5(6) . . . . ?
S1A C2A C3A C4A 178.5(4) . . . . ?
C2A C3A C4A C5A 0.4(7) . . . . ?
C3A C4A C5A C6A -0.4(8) . . . . ?
C4A C5A C6A C7A -0.4(6) . . . . ?
C5A C6A C7A C2A 1.2(5) . . . . ?
C5A C6A C7A C8A -177.6(3) . . . . ?
C3A C2A C7A C6A -1.3(5) . . . . ?
S1A C2A C7A C6A -179.6(3) . . . . ?
C3A C2A C7A C8A 177.7(3) . . . . ?
S1A C2A C7A C8A -0.6(4) . . . . ?
C6A C7A C8A C9A 178.8(3) . . . . ?
C2A C7A C8A C9A -0.1(4) . . . . ?
C6A C7A C8A S2A -2.4(5) . . . . ?
C2A C7A C8A S2A 178.8(3) . . . . ?
C11A S2A C8A C9A -2.4(2) . . . . ?
C11A S2A C8A C7A 178.7(3) . . . . ?
C7A C8A C9A C10A -179.8(2) . . . . ?
S2A C8A C9A C10A 1.0(3) . . . . ?
C7A C8A C9A S1A 0.8(3) . . . . ?
S2A C8A C9A S1A -178.38(15) . . . . ?
C2A S1A C9A C8A -0.9(2) . . . . ?
C2A S1A C9A C10A 179.8(3) . . . . ?
C8A C9A C10A C11A 1.4(3) . . . . ?
S1A C9A C10A C11A -179.3(2) . . . . ?
C8A C9A C10A C19A -176.4(2) . . . . ?
S1A C9A C10A C19A 2.8(4) . . . . ?
C9A C10A C11A C12A 179.4(3) . . . . ?
C19A C10A C11A C12A -3.0(6) . . . . ?
C9A C10A C11A S2A -3.2(3) . . . . ?
C19A C10A C11A S2A 174.5(2) . . . . ?
C8A S2A C11A C10A 3.3(2) . . . . ?
C8A S2A C11A C12A -178.8(3) . . . . ?
C10A C11A C12A O2A 154.8(4) . . . . ?
S2A C11A C12A O2A -22.6(5) . . . . ?
C10A C11A C12A C13A -26.2(6) . . . . ?
S2A C11A C12A C13A 156.4(3) . . . . ?
O2A C12A C13A C18A 149.1(4) . . . . ?
C11A C12A C13A C18A -29.8(5) . . . . ?
O2A C12A C13A C14A -31.0(5) . . . . ?
C11A C12A C13A C14A 150.0(3) . . . . ?
C18A C13A C14A C15A 1.6(5) . . . . ?
C12A C13A C14A C15A -178.3(3) . . . . ?
C13A C14A C15A C16A 1.3(5) . . . . ?
C14A C15A C16A C17A -3.3(5) . . . . ?
C15A C16A C17A C18A 2.3(5) . . . . ?
C16A C17A C18A C13A 0.6(5) . . . . ?
C14A C13A C18A C17A -2.5(4) . . . . ?
C12A C13A C18A C17A 177.3(3) . . . . ?
C11A C10A C19A C20A 134.0(3) . . . . ?
C9A C10A C19A C20A -48.6(4) . . . . ?
C11A C10A C19A C24A -45.0(4) . . . . ?
C9A C10A C19A C24A 132.4(3) . . . . ?
C24A C19A C20A C21A 0.7(4) . . . . ?
C10A C19A C20A C21A -178.3(2) . . . . ?
C19A C20A C21A C22A -0.1(4) . . . . ?
C1A O1A C22A C21A -5.8(4) . . . . ?
C1A O1A C22A C23A 176.8(3) . . . . ?
C20A C21A C22A O1A -177.9(2) . . . . ?
C20A C21A C22A C23A -0.7(4) . . . . ?
O1A C22A C23A C24A 178.3(2) . . . . ?
C21A C22A C23A C24A 0.8(4) . . . . ?
C22A C23A C24A C19A -0.2(4) . . . . ?
C20A C19A C24A C23A -0.6(4) . . . . ?
C10A C19A C24A C23A 178.5(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.850
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.046
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_dc
_database_code_depnum_ccdc_archive 'CCDC 1981666'
loop_
_audit_author_name
_audit_author_address
'Pavel A. Slepukhin'
;Postovsky Institute of Organic Synthesis, Ural Division, Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2020-02-03 deposited with the CCDC.	2020-04-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H18 O3 S Se'
_chemical_formula_sum            'C25 H18 O3 S Se'
_chemical_formula_weight         477.41

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   10.9954(7)
_cell_length_b                   21.6499(12)
_cell_length_c                   8.7289(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.177(5)
_cell_angle_gamma                90.00
_cell_volume                     2077.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    3623
_cell_measurement_theta_min      3.7510
_cell_measurement_theta_max      28.5820

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.31
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             968
_exptl_absorpt_coefficient_mu    1.933
_exptl_absorpt_correction_T_min  0.77463
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.38a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3
_diffrn_detector_area_resol_mean 16.5253
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14525
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0631
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.55
_diffrn_reflns_theta_max         31.00
_reflns_number_total             5660
_reflns_number_gt                3993
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0385P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0106(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5660
_refine_ls_number_parameters     290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.1025
_refine_ls_wR_factor_gt          0.0849
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.71649(2) 0.091108(12) 0.91428(3) 0.03860(11) Uani 1 1 d . . .
S1 S 0.44395(7) 0.22301(3) 1.04469(8) 0.04385(18) Uani 1 1 d . . .
O1 O 0.30304(18) -0.05941(8) 0.45271(19) 0.0447(5) Uani 1 1 d . . .
C1 C 0.7805(2) 0.14718(11) 1.0625(3) 0.0363(6) Uani 1 1 d . . .
O2 O 0.2687(2) 0.05372(8) 0.3722(2) 0.0515(5) Uani 1 1 d . . .
C2 C 0.8994(3) 0.14894(13) 1.1169(3) 0.0436(6) Uani 1 1 d . . .
C3 C 0.9330(3) 0.19361(14) 1.2230(4) 0.0512(7) Uani 1 1 d . . .
O3 O 0.2056(2) 0.23858(11) 0.9013(3) 0.0883(9) Uani 1 1 d . . .
C4 C 0.8478(3) 0.23623(14) 1.2747(4) 0.0500(7) Uani 1 1 d . . .
C5 C 0.7302(3) 0.23484(12) 1.2195(3) 0.0412(6) Uani 1 1 d . . .
C6 C 0.6940(2) 0.19043(11) 1.1117(3) 0.0336(5) Uani 1 1 d . . .
C7 C 0.5774(2) 0.18137(11) 1.0383(3) 0.0343(5) Uani 1 1 d . . .
C8 C 0.5676(2) 0.13342(11) 0.9353(3) 0.0336(5) Uani 1 1 d . . .
C9 C 0.4520(2) 0.12761(11) 0.8609(3) 0.0342(5) Uani 1 1 d . . .
C10 C 0.3737(2) 0.17315(11) 0.9128(3) 0.0406(6) Uani 1 1 d . . .
C11 C 0.2451(3) 0.18647(13) 0.8791(4) 0.0509(7) Uani 1 1 d . . .
C12 C 0.1621(2) 0.13694(13) 0.8205(4) 0.0455(7) Uani 1 1 d . . .
C13 C 0.1658(3) 0.07772(14) 0.8812(4) 0.0508(7) Uani 1 1 d . . .
H13A H 0.2217 0.0677 0.9586 0.061 Uiso 1 1 calc R . .
C14 C 0.0854(3) 0.03383(16) 0.8252(5) 0.0686(10) Uani 1 1 d . . .
H14A H 0.0870 -0.0058 0.8660 0.082 Uiso 1 1 calc R . .
C15 C 0.0033(3) 0.0480(2) 0.7102(5) 0.0815(12) Uani 1 1 d . . .
H15A H -0.0505 0.0180 0.6736 0.098 Uiso 1 1 calc R . .
C16 C 0.0004(3) 0.1058(2) 0.6498(5) 0.0812(12) Uani 1 1 d . . .
H16A H -0.0545 0.1151 0.5707 0.097 Uiso 1 1 calc R . .
C17 C 0.0780(3) 0.15051(16) 0.7047(4) 0.0624(9) Uani 1 1 d . . .
H17A H 0.0743 0.1902 0.6640 0.075 Uiso 1 1 calc R . .
C18 C 0.4223(2) 0.07879(11) 0.7479(3) 0.0331(5) Uani 1 1 d . . .
C19 C 0.3634(2) 0.09198(10) 0.6079(3) 0.0323(5) Uani 1 1 d . . .
H19A H 0.3489 0.1329 0.5806 0.039 Uiso 1 1 calc R . .
C20 C 0.3268(2) 0.04570(11) 0.5106(3) 0.0339(5) Uani 1 1 d . . .
C21 C 0.3471(2) -0.01633(11) 0.5532(3) 0.0328(5) Uani 1 1 d . . .
C22 C 0.4092(2) -0.02915(11) 0.6875(3) 0.0369(6) Uani 1 1 d . . .
H22A H 0.4256 -0.0699 0.7143 0.044 Uiso 1 1 calc R . .
C23 C 0.4476(2) 0.01807(11) 0.7830(3) 0.0366(6) Uani 1 1 d . . .
H23A H 0.4912 0.0087 0.8725 0.044 Uiso 1 1 calc R . .
C24 C 0.2517(4) 0.11546(15) 0.3220(4) 0.0769(11) Uani 1 1 d . . .
H24A H 0.2074 0.1156 0.2260 0.115 Uiso 1 1 calc R . .
H24B H 0.3294 0.1347 0.3091 0.115 Uiso 1 1 calc R . .
H24C H 0.2066 0.1379 0.3968 0.115 Uiso 1 1 calc R . .
C25 C 0.3136(3) -0.12217(12) 0.4980(3) 0.0492(7) Uani 1 1 d . . .
H25A H 0.2748 -0.1480 0.4223 0.074 Uiso 1 1 calc R . .
H25B H 0.2752 -0.1279 0.5948 0.074 Uiso 1 1 calc R . .
H25C H 0.3981 -0.1331 0.5077 0.074 Uiso 1 1 calc R . .
H4 H 0.876(3) 0.2657(14) 1.349(4) 0.068(10) Uiso 1 1 d . . .
H5 H 0.670(3) 0.2653(14) 1.254(3) 0.061(9) Uiso 1 1 d . . .
H3 H 1.014(3) 0.1930(15) 1.268(4) 0.076(11) Uiso 1 1 d . . .
H2 H 0.963(3) 0.1202(14) 1.082(3) 0.057(9) Uiso 1 1 d . . .


_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
Se1 C8 1.888(2) . ?
Se1 C1 1.899(2) . ?
S1 C7 1.724(3) . ?
S1 C10 1.747(3) . ?
O1 C21 1.362(3) . ?
O1 C25 1.419(3) . ?
C1 C2 1.381(4) . ?
C1 C6 1.409(3) . ?
O2 C20 1.366(3) . ?
O2 C24 1.418(3) . ?
C2 C3 1.384(4) . ?
C2 H2 0.99(3) . ?
C3 C4 1.396(4) . ?
C3 H3 0.97(3) . ?
O3 C11 1.226(3) . ?
C4 C5 1.371(4) . ?
C4 H4 0.95(3) . ?
C5 C6 1.398(3) . ?
C5 H5 0.99(3) . ?
C6 C7 1.434(3) . ?
C7 C8 1.376(3) . ?
C8 C9 1.421(4) . ?
C9 C10 1.391(3) . ?
C9 C18 1.478(3) . ?
C10 C11 1.466(4) . ?
C11 C12 1.492(4) . ?
C12 C13 1.387(4) . ?
C12 C17 1.388(4) . ?
C13 C14 1.380(4) . ?
C13 H13A 0.9300 . ?
C14 C15 1.371(5) . ?
C14 H14A 0.9300 . ?
C15 C16 1.359(6) . ?
C15 H15A 0.9300 . ?
C16 C17 1.370(5) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 C23 1.377(3) . ?
C18 C19 1.401(3) . ?
C19 C20 1.368(3) . ?
C19 H19A 0.9300 . ?
C20 C21 1.410(3) . ?
C21 C22 1.373(3) . ?
C22 C23 1.380(3) . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 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
C8 Se1 C1 86.19(11) . . ?
C7 S1 C10 91.20(12) . . ?
C21 O1 C25 116.7(2) . . ?
C2 C1 C6 121.1(2) . . ?
C2 C1 Se1 125.9(2) . . ?
C6 C1 Se1 112.90(18) . . ?
C20 O2 C24 116.7(2) . . ?
C1 C2 C3 119.2(3) . . ?
C1 C2 H2 123.3(18) . . ?
C3 C2 H2 117.5(18) . . ?
C2 C3 C4 120.4(3) . . ?
C2 C3 H3 120(2) . . ?
C4 C3 H3 120(2) . . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 H4 123(2) . . ?
C3 C4 H4 117(2) . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 H5 121.0(18) . . ?
C6 C5 H5 118.6(19) . . ?
C5 C6 C1 118.5(2) . . ?
C5 C6 C7 129.4(2) . . ?
C1 C6 C7 112.1(2) . . ?
C8 C7 C6 116.9(2) . . ?
C8 C7 S1 111.1(2) . . ?
C6 C7 S1 131.86(18) . . ?
C7 C8 C9 115.0(2) . . ?
C7 C8 Se1 111.93(19) . . ?
C9 C8 Se1 132.97(17) . . ?
C10 C9 C8 110.0(2) . . ?
C10 C9 C18 126.5(2) . . ?
C8 C9 C18 123.5(2) . . ?
C9 C10 C11 132.4(3) . . ?
C9 C10 S1 112.6(2) . . ?
C11 C10 S1 115.0(2) . . ?
O3 C11 C10 119.5(3) . . ?
O3 C11 C12 119.9(3) . . ?
C10 C11 C12 120.5(2) . . ?
C13 C12 C17 119.2(3) . . ?
C13 C12 C11 121.4(3) . . ?
C17 C12 C11 119.5(3) . . ?
C14 C13 C12 119.2(3) . . ?
C14 C13 H13A 120.4 . . ?
C12 C13 H13A 120.4 . . ?
C15 C14 C13 120.9(4) . . ?
C15 C14 H14A 119.6 . . ?
C13 C14 H14A 119.6 . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15A 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C15 C16 C17 120.4(4) . . ?
C15 C16 H16A 119.8 . . ?
C17 C16 H16A 119.8 . . ?
C16 C17 C12 120.4(3) . . ?
C16 C17 H17A 119.8 . . ?
C12 C17 H17A 119.8 . . ?
C23 C18 C19 118.5(2) . . ?
C23 C18 C9 119.6(2) . . ?
C19 C18 C9 121.9(2) . . ?
C20 C19 C18 121.1(2) . . ?
C20 C19 H19A 119.4 . . ?
C18 C19 H19A 119.4 . . ?
O2 C20 C19 125.6(2) . . ?
O2 C20 C21 115.0(2) . . ?
C19 C20 C21 119.4(2) . . ?
O1 C21 C22 125.1(2) . . ?
O1 C21 C20 115.5(2) . . ?
C22 C21 C20 119.4(2) . . ?
C21 C22 C23 120.4(2) . . ?
C21 C22 H22A 119.8 . . ?
C23 C22 H22A 119.8 . . ?
C18 C23 C22 121.0(2) . . ?
C18 C23 H23A 119.5 . . ?
C22 C23 H23A 119.5 . . ?
O2 C24 H24A 109.5 . . ?
O2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O1 C25 H25A 109.5 . . ?
O1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
C8 Se1 C1 C2 -178.7(2) . . . . ?
C8 Se1 C1 C6 -0.73(18) . . . . ?
C6 C1 C2 C3 0.8(4) . . . . ?
Se1 C1 C2 C3 178.6(2) . . . . ?
C1 C2 C3 C4 0.2(5) . . . . ?
C2 C3 C4 C5 -0.8(5) . . . . ?
C3 C4 C5 C6 0.5(4) . . . . ?
C4 C5 C6 C1 0.5(4) . . . . ?
C4 C5 C6 C7 -179.1(3) . . . . ?
C2 C1 C6 C5 -1.2(4) . . . . ?
Se1 C1 C6 C5 -179.21(18) . . . . ?
C2 C1 C6 C7 178.5(2) . . . . ?
Se1 C1 C6 C7 0.4(3) . . . . ?
C5 C6 C7 C8 179.9(2) . . . . ?
C1 C6 C7 C8 0.3(3) . . . . ?
C5 C6 C7 S1 4.6(4) . . . . ?
C1 C6 C7 S1 -174.96(19) . . . . ?
C10 S1 C7 C8 2.2(2) . . . . ?
C10 S1 C7 C6 177.7(2) . . . . ?
C6 C7 C8 C9 -177.6(2) . . . . ?
S1 C7 C8 C9 -1.4(3) . . . . ?
C6 C7 C8 Se1 -0.9(3) . . . . ?
S1 C7 C8 Se1 175.33(11) . . . . ?
C1 Se1 C8 C7 0.89(18) . . . . ?
C1 Se1 C8 C9 176.8(2) . . . . ?
C7 C8 C9 C10 -0.5(3) . . . . ?
Se1 C8 C9 C10 -176.3(2) . . . . ?
C7 C8 C9 C18 -179.2(2) . . . . ?
Se1 C8 C9 C18 4.9(4) . . . . ?
C8 C9 C10 C11 -177.2(3) . . . . ?
C18 C9 C10 C11 1.5(5) . . . . ?
C8 C9 C10 S1 2.1(3) . . . . ?
C18 C9 C10 S1 -179.1(2) . . . . ?
C7 S1 C10 C9 -2.5(2) . . . . ?
C7 S1 C10 C11 177.0(2) . . . . ?
C9 C10 C11 O3 -157.9(3) . . . . ?
S1 C10 C11 O3 22.8(4) . . . . ?
C9 C10 C11 C12 23.0(5) . . . . ?
S1 C10 C11 C12 -156.3(2) . . . . ?
O3 C11 C12 C13 -136.7(3) . . . . ?
C10 C11 C12 C13 42.4(4) . . . . ?
O3 C11 C12 C17 42.3(4) . . . . ?
C10 C11 C12 C17 -138.7(3) . . . . ?
C17 C12 C13 C14 -0.3(4) . . . . ?
C11 C12 C13 C14 178.7(3) . . . . ?
C12 C13 C14 C15 0.5(5) . . . . ?
C13 C14 C15 C16 0.1(6) . . . . ?
C14 C15 C16 C17 -1.0(6) . . . . ?
C15 C16 C17 C12 1.3(5) . . . . ?
C13 C12 C17 C16 -0.7(5) . . . . ?
C11 C12 C17 C16 -179.6(3) . . . . ?
C10 C9 C18 C23 -128.4(3) . . . . ?
C8 C9 C18 C23 50.2(3) . . . . ?
C10 C9 C18 C19 48.5(4) . . . . ?
C8 C9 C18 C19 -133.0(3) . . . . ?
C23 C18 C19 C20 2.8(4) . . . . ?
C9 C18 C19 C20 -174.1(2) . . . . ?
C24 O2 C20 C19 3.9(4) . . . . ?
C24 O2 C20 C21 -177.2(3) . . . . ?
C18 C19 C20 O2 179.9(2) . . . . ?
C18 C19 C20 C21 1.0(4) . . . . ?
C25 O1 C21 C22 5.7(4) . . . . ?
C25 O1 C21 C20 -175.2(2) . . . . ?
O2 C20 C21 O1 -1.8(3) . . . . ?
C19 C20 C21 O1 177.2(2) . . . . ?
O2 C20 C21 C22 177.4(2) . . . . ?
C19 C20 C21 C22 -3.6(4) . . . . ?
O1 C21 C22 C23 -178.5(2) . . . . ?
C20 C21 C22 C23 2.5(4) . . . . ?
C19 C18 C23 C22 -4.0(4) . . . . ?
C9 C18 C23 C22 172.9(2) . . . . ?
C21 C22 C23 C18 1.4(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.854
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.070

####################################################################### 
# 
# 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_489
_database_code_depnum_ccdc_archive 'CCDC 1981668'
loop_
_audit_author_name
_audit_author_address
'Pavel A. Slepukhin'
;Postovsky Institute of Organic Synthesis, Ural Division, Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2020-02-03 deposited with the CCDC.	2020-04-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H34 O7 S4'
_chemical_formula_sum            'C41 H34 O7 S4'
_chemical_formula_weight         766.92

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9138(8)
_cell_length_b                   12.2695(7)
_cell_length_c                   13.3791(8)
_cell_angle_alpha                97.497(5)
_cell_angle_beta                 92.616(5)
_cell_angle_gamma                104.106(5)
_cell_volume                     1874.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    3021
_cell_measurement_theta_min      3.5770
_cell_measurement_theta_max      26.7910

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             800
_exptl_absorpt_coefficient_mu    0.304
_exptl_absorpt_correction_T_min  0.68457
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.38a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur 3'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18236
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0845
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.58
_diffrn_reflns_theta_max         30.49
_reflns_number_total             10029
_reflns_number_gt                5212
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0750P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10029
_refine_ls_number_parameters     475
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1282
_refine_ls_R_factor_gt           0.0594
_refine_ls_wR_factor_ref         0.1887
_refine_ls_wR_factor_gt          0.1317
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.78144(7) 0.06486(6) 0.07419(6) 0.0522(2) Uani 1 1 d . . .
O1 O 0.5424(2) -0.46014(18) 0.38537(16) 0.0614(6) Uani 1 1 d . . .
C1 C 0.5238(3) -0.1130(2) -0.1307(2) 0.0477(7) Uani 1 1 d . . .
S2 S 0.50540(7) -0.20947(6) -0.04326(6) 0.0521(2) Uani 1 1 d . . .
O2 O 0.6239(2) -0.2495(2) 0.46387(16) 0.0654(6) Uani 1 1 d . . .
C2 C 0.4561(3) -0.1263(3) -0.2217(2) 0.0589(8) Uani 1 1 d . . .
H2A H 0.3946 -0.1899 -0.2410 0.071 Uiso 1 1 calc R . .
S3 S 1.09216(7) -0.33975(7) 0.19343(6) 0.0531(2) Uani 1 1 d . . .
O3 O 0.7405(2) -0.46946(17) -0.09562(16) 0.0652(6) Uani 1 1 d . . .
C3 C 0.4835(3) -0.0425(3) -0.2817(3) 0.0671(9) Uani 1 1 d . . .
H3A H 0.4391 -0.0497 -0.3423 0.081 Uiso 1 1 calc R . .
S4 S 1.01100(8) -0.06852(7) 0.37060(6) 0.0572(2) Uani 1 1 d . . .
O4 O 0.7748(2) -0.32051(19) -0.21837(15) 0.0651(6) Uani 1 1 d . . .
C4 C 0.5752(3) 0.0522(3) -0.2545(3) 0.0665(9) Uani 1 1 d . . .
H4A H 0.5921 0.1068 -0.2974 0.080 Uiso 1 1 calc R . .
O5 O 0.8829(2) 0.08088(19) 0.29885(18) 0.0766(7) Uani 1 1 d . . .
C5 C 0.6419(3) 0.0666(3) -0.1644(2) 0.0573(8) Uani 1 1 d . . .
H5A H 0.7030 0.1308 -0.1459 0.069 Uiso 1 1 calc R . .
C6 C 0.6157(3) -0.0173(2) -0.1014(2) 0.0467(7) Uani 1 1 d . . .
C7 C 0.6698(2) -0.0244(2) -0.0049(2) 0.0459(7) Uani 1 1 d . . .
C8 C 0.6220(2) -0.1217(2) 0.0345(2) 0.0440(6) Uani 1 1 d . . .
C9 C 0.6772(2) -0.1297(2) 0.1297(2) 0.0438(6) Uani 1 1 d . . .
C10 C 0.7688(3) -0.0341(2) 0.1571(2) 0.0470(7) Uani 1 1 d . . .
C11 C 0.8604(3) -0.0095(3) 0.2415(2) 0.0506(7) Uani 1 1 d . . .
C12 C 0.9299(3) -0.0918(2) 0.2539(2) 0.0462(7) Uani 1 1 d . . .
C13 C 0.9482(2) -0.1821(2) 0.18927(19) 0.0417(6) Uani 1 1 d . . .
C14 C 1.0276(2) -0.2325(2) 0.2366(2) 0.0447(6) Uani 1 1 d . . .
C15 C 1.0684(3) -0.1807(2) 0.3339(2) 0.0476(7) Uani 1 1 d . . .
C16 C 1.1544(3) -0.2289(3) 0.3782(2) 0.0512(7) Uani 1 1 d . . .
C17 C 1.2131(3) -0.2041(3) 0.4746(2) 0.0670(9) Uani 1 1 d . . .
H17A H 1.1995 -0.1471 0.5220 0.080 Uiso 1 1 calc R . .
C18 C 1.2903(3) -0.2643(3) 0.4986(3) 0.0786(11) Uani 1 1 d . . .
H18A H 1.3292 -0.2479 0.5627 0.094 Uiso 1 1 calc R . .
C19 C 1.3120(3) -0.3493(3) 0.4292(3) 0.0759(11) Uani 1 1 d . . .
H19A H 1.3660 -0.3883 0.4471 0.091 Uiso 1 1 calc R . .
C20 C 1.2546(3) -0.3770(3) 0.3340(3) 0.0635(9) Uani 1 1 d . . .
H20A H 1.2687 -0.4346 0.2877 0.076 Uiso 1 1 calc R . .
C21 C 1.1754(3) -0.3168(3) 0.3090(2) 0.0518(7) Uani 1 1 d . . .
C22 C 0.6403(2) -0.2184(2) 0.1930(2) 0.0438(6) Uani 1 1 d . . .
C23 C 0.5922(3) -0.3311(2) 0.1521(2) 0.0501(7) Uani 1 1 d . . .
H23A H 0.5825 -0.3515 0.0822 0.060 Uiso 1 1 calc R . .
C24 C 0.5582(3) -0.4137(3) 0.2140(2) 0.0535(7) Uani 1 1 d . . .
H24A H 0.5265 -0.4888 0.1852 0.064 Uiso 1 1 calc R . .
C25 C 0.5712(3) -0.3854(3) 0.3180(2) 0.0499(7) Uani 1 1 d . . .
C26 C 0.6168(3) -0.2715(3) 0.3602(2) 0.0494(7) Uani 1 1 d . . .
C27 C 0.6507(2) -0.1905(2) 0.2985(2) 0.0466(7) Uani 1 1 d . . .
H27A H 0.6814 -0.1153 0.3274 0.056 Uiso 1 1 calc R . .
C28 C 0.6572(5) -0.1345(3) 0.5087(3) 0.0921(14) Uani 1 1 d . . .
H28A H 0.6460 -0.1294 0.5796 0.138 Uiso 1 1 calc R . .
H28B H 0.6107 -0.0927 0.4773 0.138 Uiso 1 1 calc R . .
H28C H 0.7376 -0.1032 0.4999 0.138 Uiso 1 1 calc R . .
C29 C 0.4959(4) -0.5765(3) 0.3455(3) 0.0828(12) Uani 1 1 d . . .
H29A H 0.4733 -0.6192 0.3998 0.124 Uiso 1 1 calc R . .
H29B H 0.5535 -0.6051 0.3102 0.124 Uiso 1 1 calc R . .
H29C H 0.4292 -0.5840 0.2996 0.124 Uiso 1 1 calc R . .
C30 C 0.9032(2) -0.2191(2) 0.08190(19) 0.0402(6) Uani 1 1 d . . .
C31 C 0.8432(2) -0.3313(2) 0.0466(2) 0.0430(6) Uani 1 1 d . . .
H31A H 0.8312 -0.3847 0.0910 0.052 Uiso 1 1 calc R . .
C32 C 0.8016(2) -0.3636(2) -0.0535(2) 0.0464(7) Uani 1 1 d . . .
C33 C 0.8201(3) -0.2817(3) -0.1203(2) 0.0471(7) Uani 1 1 d . . .
C34 C 0.8823(3) -0.1730(3) -0.0863(2) 0.0506(7) Uani 1 1 d . . .
H34A H 0.8966 -0.1198 -0.1307 0.061 Uiso 1 1 calc R . .
C35 C 0.9239(3) -0.1421(2) 0.0143(2) 0.0491(7) Uani 1 1 d . . .
H35A H 0.9667 -0.0680 0.0367 0.059 Uiso 1 1 calc R . .
C36 C 0.7843(4) -0.2367(3) -0.2842(3) 0.0830(12) Uani 1 1 d . . .
H36A H 0.7447 -0.2713 -0.3490 0.124 Uiso 1 1 calc R . .
H36B H 0.8647 -0.2046 -0.2923 0.124 Uiso 1 1 calc R . .
H36C H 0.7499 -0.1779 -0.2558 0.124 Uiso 1 1 calc R . .
C37 C 0.7160(3) -0.5538(3) -0.0318(3) 0.0673(9) Uani 1 1 d . . .
H37A H 0.6761 -0.6251 -0.0711 0.101 Uiso 1 1 calc R . .
H37B H 0.6679 -0.5328 0.0192 0.101 Uiso 1 1 calc R . .
H37C H 0.7873 -0.5609 -0.0002 0.101 Uiso 1 1 calc R . .
O1S O 0.9025(3) 0.4859(3) 0.3461(3) 0.0977(9) Uani 1 1 d . . .
C1S C 0.8597(4) 0.4198(4) 0.2594(4) 0.0944(13) Uani 1 1 d . . .
C2S C 0.9402(5) 0.3529(4) 0.2193(4) 0.1242(19) Uani 1 1 d . . .
H2SA H 0.9297 0.3394 0.1467 0.186 Uiso 1 1 calc R . .
H2SB H 0.9243 0.2816 0.2448 0.186 Uiso 1 1 calc R . .
H2SC H 1.0188 0.3944 0.2402 0.186 Uiso 1 1 calc R . .
O2S O 0.7684(4) 0.4174(4) 0.2215(3) 0.1673(19) Uani 1 1 d . . .
C3S C 0.8365(5) 0.5614(5) 0.3917(5) 0.1237(19) Uani 1 1 d . . .
H3SA H 0.7581 0.5185 0.3988 0.148 Uiso 1 1 calc R . .
H3SB H 0.8322 0.6182 0.3486 0.148 Uiso 1 1 calc R . .
C4S C 0.8921(6) 0.6169(6) 0.4906(5) 0.156(2) Uani 1 1 d . . .
H4SA H 0.8540 0.6738 0.5168 0.235 Uiso 1 1 calc R . .
H4SB H 0.9723 0.6518 0.4844 0.235 Uiso 1 1 calc R . .
H4SC H 0.8866 0.5615 0.5359 0.235 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 C7 1.717(3) . ?
S1 C10 1.734(3) . ?
O1 C25 1.365(3) . ?
O1 C29 1.421(4) . ?
C1 C6 1.395(4) . ?
C1 C2 1.398(4) . ?
C1 S2 1.753(3) . ?
S2 C8 1.737(3) . ?
O2 C26 1.372(3) . ?
O2 C28 1.411(4) . ?
C2 C3 1.372(4) . ?
C2 H2A 0.9300 . ?
S3 C14 1.731(3) . ?
S3 C21 1.751(3) . ?
O3 C32 1.359(3) . ?
O3 C37 1.411(4) . ?
C3 C4 1.382(5) . ?
C3 H3A 0.9300 . ?
S4 C15 1.709(3) . ?
S4 C12 1.750(3) . ?
O4 C33 1.373(3) . ?
O4 C36 1.427(4) . ?
C4 C5 1.379(4) . ?
C4 H4A 0.9300 . ?
O5 C11 1.226(3) . ?
C5 C6 1.401(4) . ?
C5 H5A 0.9300 . ?
C6 C7 1.439(4) . ?
C7 C8 1.374(4) . ?
C8 C9 1.432(4) . ?
C9 C10 1.389(4) . ?
C9 C22 1.461(4) . ?
C10 C11 1.482(4) . ?
C11 C12 1.473(4) . ?
C12 C13 1.382(4) . ?
C13 C14 1.417(4) . ?
C13 C30 1.482(4) . ?
C14 C15 1.382(4) . ?
C15 C16 1.443(4) . ?
C16 C17 1.398(4) . ?
C16 C21 1.405(4) . ?
C17 C18 1.365(5) . ?
C17 H17A 0.9300 . ?
C18 C19 1.384(5) . ?
C18 H18A 0.9300 . ?
C19 C20 1.378(5) . ?
C19 H19A 0.9300 . ?
C20 C21 1.387(4) . ?
C20 H20A 0.9300 . ?
C22 C23 1.388(4) . ?
C22 C27 1.401(4) . ?
C23 C24 1.388(4) . ?
C23 H23A 0.9300 . ?
C24 C25 1.381(4) . ?
C24 H24A 0.9300 . ?
C25 C26 1.400(4) . ?
C26 C27 1.372(4) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C35 1.379(4) . ?
C30 C31 1.397(4) . ?
C31 C32 1.379(4) . ?
C31 H31A 0.9300 . ?
C32 C33 1.415(4) . ?
C33 C34 1.365(4) . ?
C34 C35 1.384(4) . ?
C34 H34A 0.9300 . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
O1S C1S 1.327(6) . ?
O1S C3S 1.449(5) . ?
C1S O2S 1.172(5) . ?
C1S C2S 1.483(6) . ?
C2S H2SA 0.9600 . ?
C2S H2SB 0.9600 . ?
C2S H2SC 0.9600 . ?
C3S C4S 1.455(8) . ?
C3S H3SA 0.9700 . ?
C3S H3SB 0.9700 . ?
C4S H4SA 0.9600 . ?
C4S H4SB 0.9600 . ?
C4S H4SC 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
C7 S1 C10 90.54(14) . . ?
C25 O1 C29 117.5(3) . . ?
C6 C1 C2 121.1(3) . . ?
C6 C1 S2 113.3(2) . . ?
C2 C1 S2 125.7(3) . . ?
C8 S2 C1 90.55(14) . . ?
C26 O2 C28 117.3(3) . . ?
C3 C2 C1 117.9(3) . . ?
C3 C2 H2A 121.1 . . ?
C1 C2 H2A 121.1 . . ?
C14 S3 C21 90.41(14) . . ?
C32 O3 C37 117.6(2) . . ?
C2 C3 C4 121.8(3) . . ?
C2 C3 H3A 119.1 . . ?
C4 C3 H3A 119.1 . . ?
C15 S4 C12 90.96(13) . . ?
C33 O4 C36 116.0(3) . . ?
C5 C4 C3 120.8(3) . . ?
C5 C4 H4A 119.6 . . ?
C3 C4 H4A 119.6 . . ?
C4 C5 C6 118.7(3) . . ?
C4 C5 H5A 120.7 . . ?
C6 C5 H5A 120.7 . . ?
C1 C6 C5 119.8(3) . . ?
C1 C6 C7 109.8(3) . . ?
C5 C6 C7 130.5(3) . . ?
C8 C7 C6 114.4(3) . . ?
C8 C7 S1 111.9(2) . . ?
C6 C7 S1 133.6(2) . . ?
C7 C8 C9 114.5(3) . . ?
C7 C8 S2 111.9(2) . . ?
C9 C8 S2 133.6(2) . . ?
C10 C9 C8 108.9(2) . . ?
C10 C9 C22 124.2(3) . . ?
C8 C9 C22 126.7(3) . . ?
C9 C10 C11 129.4(3) . . ?
C9 C10 S1 114.0(2) . . ?
C11 C10 S1 116.4(2) . . ?
O5 C11 C12 119.3(3) . . ?
O5 C11 C10 120.9(3) . . ?
C12 C11 C10 119.8(2) . . ?
C13 C12 C11 132.5(3) . . ?
C13 C12 S4 112.6(2) . . ?
C11 C12 S4 114.8(2) . . ?
C12 C13 C14 110.4(2) . . ?
C12 C13 C30 127.3(2) . . ?
C14 C13 C30 122.1(2) . . ?
C15 C14 C13 114.2(3) . . ?
C15 C14 S3 113.1(2) . . ?
C13 C14 S3 132.5(2) . . ?
C14 C15 C16 113.2(3) . . ?
C14 C15 S4 111.8(2) . . ?
C16 C15 S4 134.9(2) . . ?
C17 C16 C21 118.9(3) . . ?
C17 C16 C15 130.9(3) . . ?
C21 C16 C15 110.1(3) . . ?
C18 C17 C16 119.4(3) . . ?
C18 C17 H17A 120.3 . . ?
C16 C17 H17A 120.3 . . ?
C17 C18 C19 121.3(3) . . ?
C17 C18 H18A 119.4 . . ?
C19 C18 H18A 119.4 . . ?
C20 C19 C18 120.9(3) . . ?
C20 C19 H19A 119.6 . . ?
C18 C19 H19A 119.6 . . ?
C19 C20 C21 118.4(3) . . ?
C19 C20 H20A 120.8 . . ?
C21 C20 H20A 120.8 . . ?
C20 C21 C16 121.2(3) . . ?
C20 C21 S3 125.6(2) . . ?
C16 C21 S3 113.2(2) . . ?
C23 C22 C27 117.8(3) . . ?
C23 C22 C9 122.2(3) . . ?
C27 C22 C9 120.0(3) . . ?
C22 C23 C24 121.0(3) . . ?
C22 C23 H23A 119.5 . . ?
C24 C23 H23A 119.5 . . ?
C25 C24 C23 120.6(3) . . ?
C25 C24 H24A 119.7 . . ?
C23 C24 H24A 119.7 . . ?
O1 C25 C24 125.2(3) . . ?
O1 C25 C26 115.7(3) . . ?
C24 C25 C26 119.1(3) . . ?
O2 C26 C27 124.4(3) . . ?
O2 C26 C25 115.7(3) . . ?
C27 C26 C25 119.9(3) . . ?
C26 C27 C22 121.6(3) . . ?
C26 C27 H27A 119.2 . . ?
C22 C27 H27A 119.2 . . ?
O2 C28 H28A 109.5 . . ?
O2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O1 C29 H29A 109.5 . . ?
O1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C30 C31 118.9(3) . . ?
C35 C30 C13 119.5(2) . . ?
C31 C30 C13 121.5(2) . . ?
C32 C31 C30 120.5(3) . . ?
C32 C31 H31A 119.8 . . ?
C30 C31 H31A 119.8 . . ?
O3 C32 C31 125.6(3) . . ?
O3 C32 C33 115.1(2) . . ?
C31 C32 C33 119.3(3) . . ?
C34 C33 O4 124.4(3) . . ?
C34 C33 C32 119.9(3) . . ?
O4 C33 C32 115.7(3) . . ?
C33 C34 C35 120.0(3) . . ?
C33 C34 H34A 120.0 . . ?
C35 C34 H34A 120.0 . . ?
C30 C35 C34 121.2(3) . . ?
C30 C35 H35A 119.4 . . ?
C34 C35 H35A 119.4 . . ?
O4 C36 H36A 109.5 . . ?
O4 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O4 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O3 C37 H37A 109.5 . . ?
O3 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O3 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C1S O1S C3S 118.6(4) . . ?
O2S C1S O1S 121.9(5) . . ?
O2S C1S C2S 125.9(6) . . ?
O1S C1S C2S 112.2(4) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
O1S C3S C4S 109.8(5) . . ?
O1S C3S H3SA 109.7 . . ?
C4S C3S H3SA 109.7 . . ?
O1S C3S H3SB 109.7 . . ?
C4S C3S H3SB 109.7 . . ?
H3SA C3S H3SB 108.2 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 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
C6 C1 S2 C8 0.1(2) . . . . ?
C2 C1 S2 C8 179.9(3) . . . . ?
C6 C1 C2 C3 0.4(4) . . . . ?
S2 C1 C2 C3 -179.4(2) . . . . ?
C1 C2 C3 C4 0.4(5) . . . . ?
C2 C3 C4 C5 -1.0(5) . . . . ?
C3 C4 C5 C6 0.7(5) . . . . ?
C2 C1 C6 C5 -0.6(4) . . . . ?
S2 C1 C6 C5 179.2(2) . . . . ?
C2 C1 C6 C7 179.4(3) . . . . ?
S2 C1 C6 C7 -0.8(3) . . . . ?
C4 C5 C6 C1 0.1(4) . . . . ?
C4 C5 C6 C7 -180.0(3) . . . . ?
C1 C6 C7 C8 1.3(4) . . . . ?
C5 C6 C7 C8 -178.6(3) . . . . ?
C1 C6 C7 S1 -177.4(2) . . . . ?
C5 C6 C7 S1 2.7(5) . . . . ?
C10 S1 C7 C8 3.4(2) . . . . ?
C10 S1 C7 C6 -177.8(3) . . . . ?
C6 C7 C8 C9 178.8(2) . . . . ?
S1 C7 C8 C9 -2.1(3) . . . . ?
C6 C7 C8 S2 -1.3(3) . . . . ?
S1 C7 C8 S2 177.72(14) . . . . ?
C1 S2 C8 C7 0.7(2) . . . . ?
C1 S2 C8 C9 -179.5(3) . . . . ?
C7 C8 C9 C10 -0.8(3) . . . . ?
S2 C8 C9 C10 179.3(2) . . . . ?
C7 C8 C9 C22 175.0(3) . . . . ?
S2 C8 C9 C22 -4.8(5) . . . . ?
C8 C9 C10 C11 -171.6(3) . . . . ?
C22 C9 C10 C11 12.4(5) . . . . ?
C8 C9 C10 S1 3.5(3) . . . . ?
C22 C9 C10 S1 -172.5(2) . . . . ?
C7 S1 C10 C9 -4.1(2) . . . . ?
C7 S1 C10 C11 171.7(2) . . . . ?
C9 C10 C11 O5 -130.5(4) . . . . ?
S1 C10 C11 O5 54.5(4) . . . . ?
C9 C10 C11 C12 52.7(4) . . . . ?
S1 C10 C11 C12 -122.2(3) . . . . ?
O5 C11 C12 C13 -159.7(3) . . . . ?
C10 C11 C12 C13 17.1(5) . . . . ?
O5 C11 C12 S4 17.0(4) . . . . ?
C10 C11 C12 S4 -166.3(2) . . . . ?
C15 S4 C12 C13 -0.7(2) . . . . ?
C15 S4 C12 C11 -178.0(2) . . . . ?
C11 C12 C13 C14 177.5(3) . . . . ?
S4 C12 C13 C14 0.8(3) . . . . ?
C11 C12 C13 C30 3.0(5) . . . . ?
S4 C12 C13 C30 -173.8(2) . . . . ?
C12 C13 C14 C15 -0.5(4) . . . . ?
C30 C13 C14 C15 174.4(3) . . . . ?
C12 C13 C14 S3 -174.8(2) . . . . ?
C30 C13 C14 S3 0.1(4) . . . . ?
C21 S3 C14 C15 0.7(2) . . . . ?
C21 S3 C14 C13 175.1(3) . . . . ?
C13 C14 C15 C16 -176.4(2) . . . . ?
S3 C14 C15 C16 -1.0(3) . . . . ?
C13 C14 C15 S4 0.0(3) . . . . ?
S3 C14 C15 S4 175.41(15) . . . . ?
C12 S4 C15 C14 0.4(2) . . . . ?
C12 S4 C15 C16 175.7(3) . . . . ?
C14 C15 C16 C17 -177.4(3) . . . . ?
S4 C15 C16 C17 7.3(6) . . . . ?
C14 C15 C16 C21 0.7(4) . . . . ?
S4 C15 C16 C21 -174.5(3) . . . . ?
C21 C16 C17 C18 1.0(5) . . . . ?
C15 C16 C17 C18 179.0(4) . . . . ?
C16 C17 C18 C19 0.2(6) . . . . ?
C17 C18 C19 C20 -1.0(6) . . . . ?
C18 C19 C20 C21 0.6(6) . . . . ?
C19 C20 C21 C16 0.6(5) . . . . ?
C19 C20 C21 S3 -179.0(3) . . . . ?
C17 C16 C21 C20 -1.4(5) . . . . ?
C15 C16 C21 C20 -179.8(3) . . . . ?
C17 C16 C21 S3 178.3(3) . . . . ?
C15 C16 C21 S3 -0.1(3) . . . . ?
C14 S3 C21 C20 179.3(3) . . . . ?
C14 S3 C21 C16 -0.3(2) . . . . ?
C10 C9 C22 C23 -148.6(3) . . . . ?
C8 C9 C22 C23 36.1(4) . . . . ?
C10 C9 C22 C27 32.7(4) . . . . ?
C8 C9 C22 C27 -142.5(3) . . . . ?
C27 C22 C23 C24 -1.5(4) . . . . ?
C9 C22 C23 C24 179.8(3) . . . . ?
C22 C23 C24 C25 0.3(4) . . . . ?
C29 O1 C25 C24 0.4(4) . . . . ?
C29 O1 C25 C26 180.0(3) . . . . ?
C23 C24 C25 O1 -178.9(3) . . . . ?
C23 C24 C25 C26 1.4(4) . . . . ?
C28 O2 C26 C27 6.7(5) . . . . ?
C28 O2 C26 C25 -173.2(3) . . . . ?
O1 C25 C26 O2 -1.5(4) . . . . ?
C24 C25 C26 O2 178.1(3) . . . . ?
O1 C25 C26 C27 178.5(2) . . . . ?
C24 C25 C26 C27 -1.8(4) . . . . ?
O2 C26 C27 C22 -179.4(3) . . . . ?
C25 C26 C27 C22 0.5(4) . . . . ?
C23 C22 C27 C26 1.1(4) . . . . ?
C9 C22 C27 C26 179.9(3) . . . . ?
C12 C13 C30 C35 54.3(4) . . . . ?
C14 C13 C30 C35 -119.6(3) . . . . ?
C12 C13 C30 C31 -127.7(3) . . . . ?
C14 C13 C30 C31 58.3(4) . . . . ?
C35 C30 C31 C32 -2.3(4) . . . . ?
C13 C30 C31 C32 179.7(3) . . . . ?
C37 O3 C32 C31 0.7(5) . . . . ?
C37 O3 C32 C33 -177.9(3) . . . . ?
C30 C31 C32 O3 -178.7(3) . . . . ?
C30 C31 C32 C33 -0.2(4) . . . . ?
C36 O4 C33 C34 -6.9(4) . . . . ?
C36 O4 C33 C32 174.8(3) . . . . ?
O3 C32 C33 C34 -178.9(3) . . . . ?
C31 C32 C33 C34 2.4(4) . . . . ?
O3 C32 C33 O4 -0.6(4) . . . . ?
C31 C32 C33 O4 -179.3(3) . . . . ?
O4 C33 C34 C35 179.7(3) . . . . ?
C32 C33 C34 C35 -2.1(5) . . . . ?
C31 C30 C35 C34 2.7(4) . . . . ?
C13 C30 C35 C34 -179.3(3) . . . . ?
C33 C34 C35 C30 -0.5(5) . . . . ?
C3S O1S C1S O2S -3.4(8) . . . . ?
C3S O1S C1S C2S 176.4(4) . . . . ?
C1S O1S C3S C4S 174.0(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.880
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.060

