# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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_vd1164_vesely
_database_code_depnum_ccdc_archive 'CCDC 1916993'
loop_
_audit_author_name
_audit_author_address
'Ivana Cisarova'
;Charles Univerzity
Czech Republic
;
_audit_update_record             
;
2019-05-19 deposited with the CCDC.	2019-08-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H20 O3 S'
_chemical_formula_sum            'C26 H20 O3 S'
_chemical_formula_weight         412.48
_chemical_compound_source        'synthesized by the authors'

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'

_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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   7.9759(4)
_cell_length_b                   16.1628(8)
_cell_length_c                   31.7213(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4089.3(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9996
_cell_measurement_theta_min      2.5683
_cell_measurement_theta_max      27.4819

_exptl_crystal_description       bar
_exptl_crystal_colour            colourless-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_F_000             1728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.371
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.112
_exptl_absorpt_coefficient_mu    0.184
_shelx_estimated_absorpt_T_min   0.935
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS  micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33870
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.302
_diffrn_reflns_theta_max         27.549
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9441
_reflns_number_gt                8559
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.782
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.10'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0371P)²+1.4109P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3458 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         9441
_refine_ls_number_parameters     541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.0890
_refine_ls_wR_factor_gt          0.0854
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1A S 0.14521(9) 0.44351(4) 0.44089(2) 0.02193(14) Uani 1 1 d . . . . .
O1A O -0.0164(2) 0.56178(11) 0.39888(5) 0.0218(4) Uani 1 1 d . . . . .
O2A O -0.2745(3) 0.79376(12) 0.37658(5) 0.0314(5) Uani 1 1 d . . . . .
O3A O -0.1562(2) 0.77811(11) 0.31295(5) 0.0267(4) Uani 1 1 d . . . . .
C1A C -0.1004(3) 0.63733(15) 0.39823(7) 0.0182(5) Uani 1 1 d . . . . .
C2A C -0.1654(3) 0.66693(15) 0.43985(7) 0.0193(5) Uani 1 1 d . . . . .
H2AA H -0.252118 0.628328 0.450418 0.023 Uiso 1 1 calc R U . . .
H2AB H -0.217178 0.722213 0.436533 0.023 Uiso 1 1 calc R U . . .
C3A C -0.0184(3) 0.67180(15) 0.47179(7) 0.0168(5) Uani 1 1 d . . . . .
H3A H -0.065235 0.682924 0.500473 0.020 Uiso 1 1 calc R U . . .
C4A C 0.0618(3) 0.58801(15) 0.47185(7) 0.0168(5) Uani 1 1 d . . . . .
C5A C 0.0528(3) 0.54030(15) 0.43702(7) 0.0188(5) Uani 1 1 d . . . . .
C6A C -0.1074(3) 0.67382(15) 0.36049(7) 0.0186(5) Uani 1 1 d . . . . .
H6A H -0.056163 0.646506 0.337307 0.022 Uiso 1 1 calc R U . . .
C7A C -0.1893(3) 0.75334(16) 0.35276(7) 0.0202(5) Uani 1 1 d . . . . .
C8A C 0.0975(3) 0.74262(15) 0.45972(7) 0.0182(5) Uani 1 1 d . . . . .
C9A C 0.2317(3) 0.73197(16) 0.43232(7) 0.0235(6) Uani 1 1 d . . . . .
H9A H 0.261788 0.677839 0.423443 0.028 Uiso 1 1 calc R U . . .
C10A C 0.3224(4) 0.79966(19) 0.41772(8) 0.0305(6) Uani 1 1 d . . . . .
H10A H 0.414383 0.791707 0.399137 0.037 Uiso 1 1 calc R U . . .
C11A C 0.2777(4) 0.87918(19) 0.43045(9) 0.0348(7) Uani 1 1 d . . . . .
H11A H 0.337318 0.925737 0.419972 0.042 Uiso 1 1 calc R U . . .
C12A C 0.1468(4) 0.89007(17) 0.45830(10) 0.0334(7) Uani 1 1 d . . . . .
H12A H 0.118112 0.944156 0.467547 0.040 Uiso 1 1 calc R U . . .
C13A C 0.0570(4) 0.82246(16) 0.47287(9) 0.0251(6) Uani 1 1 d . . . . .
H13A H -0.033169 0.830604 0.492011 0.030 Uiso 1 1 calc R U . . .
C14A C 0.1504(3) 0.54588(14) 0.50510(7) 0.0171(5) Uani 1 1 d . . . . .
C15A C 0.1852(3) 0.57230(15) 0.54614(7) 0.0190(5) Uani 1 1 d . . . . .
H15A H 0.150272 0.625536 0.555298 0.023 Uiso 1 1 calc R U . . .
C16A C 0.2710(3) 0.52040(17) 0.57335(8) 0.0238(6) Uani 1 1 d . . . . .
H16A H 0.293434 0.538118 0.601341 0.029 Uiso 1 1 calc R U . . .
C17A C 0.3252(3) 0.44203(17) 0.56016(8) 0.0249(5) Uani 1 1 d . . . . .
H17A H 0.384931 0.407485 0.579161 0.030 Uiso 1 1 calc R U . . .
C18A C 0.2923(3) 0.41469(16) 0.51974(8) 0.0222(5) Uani 1 1 d . . . . .
H18A H 0.329017 0.361701 0.510645 0.027 Uiso 1 1 calc R U . . .
C19A C 0.2045(3) 0.46638(15) 0.49279(7) 0.0199(5) Uani 1 1 d . . . . .
C20A C -0.2285(4) 0.85736(17) 0.30116(8) 0.0297(6) Uani 1 1 d . . . . .
H20A H -0.161216 0.903174 0.313099 0.036 Uiso 1 1 calc R U . . .
H20B H -0.344409 0.861862 0.312102 0.036 Uiso 1 1 calc R U . . .
C21A C -0.2288(3) 0.86203(15) 0.25393(8) 0.0203(5) Uani 1 1 d . . . . .
C22A C -0.3259(3) 0.80735(16) 0.23093(8) 0.0258(6) Uani 1 1 d . . . . .
H22A H -0.387212 0.765522 0.245239 0.031 Uiso 1 1 calc R U . . .
C23A C -0.3352(4) 0.81241(19) 0.18790(9) 0.0361(7) Uani 1 1 d . . . . .
H23A H -0.402683 0.774485 0.172554 0.043 Uiso 1 1 calc R U . . .
C24A C -0.2462(5) 0.8728(2) 0.16701(9) 0.0409(8) Uani 1 1 d . . . . .
H24A H -0.253494 0.876788 0.137189 0.049 Uiso 1 1 calc R U . . .
C25A C -0.1466(4) 0.9274(2) 0.18899(10) 0.0388(8) Uani 1 1 d . . . . .
H25A H -0.084234 0.968327 0.174315 0.047 Uiso 1 1 calc R U . . .
C26A C -0.1374(4) 0.92245(17) 0.23300(9) 0.0293(6) Uani 1 1 d . . . . .
H26A H -0.069292 0.960078 0.248362 0.035 Uiso 1 1 calc R U . . .
S1B S 0.29232(9) 0.71261(4) 0.31000(2) 0.02676(15) Uani 1 1 d . . . . .
O1B O 0.4637(2) 0.60176(11) 0.35362(5) 0.0247(4) Uani 1 1 d . . . . .
O2B O 0.7527(3) 0.38342(13) 0.38582(6) 0.0401(6) Uani 1 1 d . . . . .
O3B O 0.5954(3) 0.39340(14) 0.44419(6) 0.0398(6) Uani 1 1 d . . . . .
C1B C 0.5588(3) 0.53041(15) 0.35686(8) 0.0198(5) Uani 1 1 d . . . . .
C2B C 0.6583(3) 0.50595(16) 0.31874(7) 0.0216(5) Uani 1 1 d . . . . .
H2BA H 0.700043 0.448815 0.322771 0.026 Uiso 1 1 calc R U . . .
H2BB H 0.757083 0.542778 0.316529 0.026 Uiso 1 1 calc R U . . .
C3B C 0.5602(3) 0.50978(15) 0.27705(7) 0.0188(5) Uani 1 1 d . . . . .
H3B H 0.484675 0.460518 0.275304 0.023 Uiso 1 1 calc R U . . .
C4B C 0.4544(3) 0.58696(16) 0.27714(8) 0.0198(5) Uani 1 1 d . . . . .
C5B C 0.4188(3) 0.62541(15) 0.31369(8) 0.0200(5) Uani 1 1 d . . . . .
C6B C 0.5573(3) 0.49539(16) 0.39497(8) 0.0209(5) Uani 1 1 d . . . . .
H6B H 0.493386 0.521584 0.416434 0.025 Uiso 1 1 calc R U . . .
C7B C 0.6474(4) 0.41926(16) 0.40603(7) 0.0229(5) Uani 1 1 d . . . . .
C8B C 0.6811(3) 0.50792(15) 0.23976(7) 0.0197(5) Uani 1 1 d . . . . .
C9B C 0.6875(3) 0.43902(16) 0.21380(7) 0.0224(5) Uani 1 1 d . . . . .
H9B H 0.622352 0.391580 0.220456 0.027 Uiso 1 1 calc R U . . .
C10B C 0.7884(4) 0.43880(18) 0.17818(8) 0.0291(6) Uani 1 1 d . . . . .
H10B H 0.792112 0.391306 0.160568 0.035 Uiso 1 1 calc R U . . .
C11B C 0.8836(4) 0.50767(19) 0.16827(9) 0.0343(7) Uani 1 1 d . . . . .
H11B H 0.950164 0.508220 0.143438 0.041 Uiso 1 1 calc R U . . .
C12B C 0.8814(4) 0.57569(18) 0.19470(10) 0.0328(7) Uani 1 1 d . . . . .
H12B H 0.948636 0.622588 0.188365 0.039 Uiso 1 1 calc R U . . .
C13B C 0.7815(3) 0.57561(16) 0.23033(9) 0.0259(6) Uani 1 1 d . . . . .
H13B H 0.781668 0.622283 0.248532 0.031 Uiso 1 1 calc R U . . .
C14B C 0.3744(3) 0.62917(16) 0.24215(8) 0.0216(5) Uani 1 1 d . . . . .
C15B C 0.3789(4) 0.61124(18) 0.19877(8) 0.0268(6) Uani 1 1 d . . . . .
H15B H 0.436905 0.563841 0.188736 0.032 Uiso 1 1 calc R U . . .
C16B C 0.2976(4) 0.66353(19) 0.17087(9) 0.0324(6) Uani 1 1 d . . . . .
H16B H 0.302011 0.651855 0.141543 0.039 Uiso 1 1 calc R U . . .
C17B C 0.2095(4) 0.73275(18) 0.18471(9) 0.0319(6) Uani 1 1 d . . . . .
H17B H 0.156509 0.768019 0.164791 0.038 Uiso 1 1 calc R U . . .
C18B C 0.1986(4) 0.75045(17) 0.22720(9) 0.0287(6) Uani 1 1 d . . . . .
H18B H 0.135894 0.796617 0.236930 0.034 Uiso 1 1 calc R U . . .
C19B C 0.2821(3) 0.69888(16) 0.25544(8) 0.0240(5) Uani 1 1 d . . . . .
C20B C 0.6638(5) 0.31588(19) 0.45945(9) 0.0408(8) Uani 1 1 d . . . . .
H20C H 0.767930 0.302300 0.443926 0.049 Uiso 1 1 calc R U . . .
H20D H 0.582167 0.270651 0.454838 0.049 Uiso 1 1 calc R U . . .
C21B C 0.7009(4) 0.32436(16) 0.50578(8) 0.0245(6) Uani 1 1 d . . . . .
C22B C 0.8095(4) 0.38487(18) 0.52046(10) 0.0336(7) Uani 1 1 d . . . . .
H22B H 0.858121 0.423036 0.501246 0.040 Uiso 1 1 calc R U . . .
C23B C 0.8473(4) 0.38996(18) 0.56286(11) 0.0407(8) Uani 1 1 d . . . . .
H23B H 0.923355 0.430986 0.572557 0.049 Uiso 1 1 calc R U . . .
C24B C 0.7759(5) 0.33624(19) 0.59103(9) 0.0392(8) Uani 1 1 d . . . . .
H24B H 0.802143 0.340217 0.620173 0.047 Uiso 1 1 calc R U . . .
C25B C 0.6654(4) 0.27617(17) 0.57703(9) 0.0335(7) Uani 1 1 d . . . . .
H25B H 0.614358 0.239319 0.596520 0.040 Uiso 1 1 calc R U . . .
C26B C 0.6297(4) 0.27016(16) 0.53437(8) 0.0256(6) Uani 1 1 d . . . . .
H26B H 0.555486 0.228324 0.524655 0.031 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
S1A C5A 1.734(2) . ?
S1A C19A 1.753(2) . ?
O1A C5A 1.374(3) . ?
O1A C1A 1.393(3) . ?
O2A C7A 1.208(3) . ?
O3A C7A 1.351(3) . ?
O3A C20A 1.454(3) . ?
C1A C6A 1.336(3) . ?
C1A C2A 1.497(3) . ?
C2A C3A 1.551(3) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C4A 1.498(3) . ?
C3A C8A 1.520(3) . ?
C3A H3A 1.0000 . ?
C4A C5A 1.349(3) . ?
C4A C14A 1.441(3) . ?
C6A C7A 1.462(4) . ?
C6A H6A 0.9500 . ?
C8A C9A 1.389(4) . ?
C8A C13A 1.394(4) . ?
C9A C10A 1.391(4) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.393(4) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.379(5) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.386(4) . ?
C12A H12A 0.9500 . ?
C13A H13A 0.9500 . ?
C14A C15A 1.398(3) . ?
C14A C19A 1.410(3) . ?
C15A C16A 1.384(4) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.402(4) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.381(4) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.385(4) . ?
C18A H18A 0.9500 . ?
C20A C21A 1.500(3) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C21A C22A 1.383(4) . ?
C21A C26A 1.388(4) . ?
C22A C23A 1.369(4) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.377(5) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.377(5) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.400(4) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
S1B C5B 1.737(3) . ?
S1B C19B 1.747(3) . ?
O1B C5B 1.370(3) . ?
O1B C1B 1.384(3) . ?
O2B C7B 1.205(3) . ?
O3B C7B 1.346(3) . ?
O3B C20B 1.450(3) . ?
C1B C6B 1.335(3) . ?
C1B C2B 1.499(3) . ?
C2B C3B 1.538(3) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B C4B 1.506(3) . ?
C3B C8B 1.526(3) . ?
C3B H3B 1.0000 . ?
C4B C5B 1.346(4) . ?
C4B C14B 1.451(4) . ?
C6B C7B 1.467(4) . ?
C6B H6B 0.9500 . ?
C8B C9B 1.386(3) . ?
C8B C13B 1.389(4) . ?
C9B C10B 1.387(4) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.384(4) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.383(4) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.383(4) . ?
C12B H12B 0.9500 . ?
C13B H13B 0.9500 . ?
C14B C15B 1.407(4) . ?
C14B C19B 1.410(4) . ?
C15B C16B 1.385(4) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.392(4) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.381(4) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.393(4) . ?
C18B H18B 0.9500 . ?
C20B C21B 1.505(4) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C21B C26B 1.383(4) . ?
C21B C22B 1.387(4) . ?
C22B C23B 1.381(5) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.370(5) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.384(5) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.386(4) . ?
C25B H25B 0.9500 . ?
C26B H26B 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
C5A S1A C19A 89.48(12) . . ?
C5A O1A C1A 115.30(18) . . ?
C7A O3A C20A 115.1(2) . . ?
C6A C1A O1A 114.8(2) . . ?
C6A C1A C2A 129.4(2) . . ?
O1A C1A C2A 115.7(2) . . ?
C1A C2A C3A 109.3(2) . . ?
C1A C2A H2AA 109.8 . . ?
C3A C2A H2AA 109.8 . . ?
C1A C2A H2AB 109.8 . . ?
C3A C2A H2AB 109.8 . . ?
H2AA C2A H2AB 108.3 . . ?
C4A C3A C8A 114.9(2) . . ?
C4A C3A C2A 106.1(2) . . ?
C8A C3A C2A 109.47(19) . . ?
C4A C3A H3A 108.7 . . ?
C8A C3A H3A 108.7 . . ?
C2A C3A H3A 108.7 . . ?
C5A C4A C14A 110.8(2) . . ?
C5A C4A C3A 119.5(2) . . ?
C14A C4A C3A 129.6(2) . . ?
C4A C5A O1A 126.7(2) . . ?
C4A C5A S1A 115.79(19) . . ?
O1A C5A S1A 117.44(17) . . ?
C1A C6A C7A 123.8(2) . . ?
C1A C6A H6A 118.1 . . ?
C7A C6A H6A 118.1 . . ?
O2A C7A O3A 122.3(2) . . ?
O2A C7A C6A 128.4(2) . . ?
O3A C7A C6A 109.3(2) . . ?
C9A C8A C13A 118.7(2) . . ?
C9A C8A C3A 122.2(2) . . ?
C13A C8A C3A 118.7(2) . . ?
C8A C9A C10A 120.8(3) . . ?
C8A C9A H9A 119.6 . . ?
C10A C9A H9A 119.6 . . ?
C9A C10A C11A 119.7(3) . . ?
C9A C10A H10A 120.1 . . ?
C11A C10A H10A 120.1 . . ?
C12A C11A C10A 119.8(3) . . ?
C12A C11A H11A 120.1 . . ?
C10A C11A H11A 120.1 . . ?
C11A C12A C13A 120.3(3) . . ?
C11A C12A H12A 119.9 . . ?
C13A C12A H12A 119.9 . . ?
C12A C13A C8A 120.7(3) . . ?
C12A C13A H13A 119.7 . . ?
C8A C13A H13A 119.7 . . ?
C15A C14A C19A 118.4(2) . . ?
C15A C14A C4A 129.4(2) . . ?
C19A C14A C4A 112.2(2) . . ?
C16A C15A C14A 119.6(2) . . ?
C16A C15A H15A 120.2 . . ?
C14A C15A H15A 120.2 . . ?
C15A C16A C17A 120.9(2) . . ?
C15A C16A H16A 119.6 . . ?
C17A C16A H16A 119.6 . . ?
C18A C17A C16A 120.5(2) . . ?
C18A C17A H17A 119.7 . . ?
C16A C17A H17A 119.7 . . ?
C17A C18A C19A 118.4(2) . . ?
C17A C18A H18A 120.8 . . ?
C19A C18A H18A 120.8 . . ?
C18A C19A C14A 122.2(2) . . ?
C18A C19A S1A 126.1(2) . . ?
C14A C19A S1A 111.69(18) . . ?
O3A C20A C21A 107.6(2) . . ?
O3A C20A H20A 110.2 . . ?
C21A C20A H20A 110.2 . . ?
O3A C20A H20B 110.2 . . ?
C21A C20A H20B 110.2 . . ?
H20A C20A H20B 108.5 . . ?
C22A C21A C26A 119.4(2) . . ?
C22A C21A C20A 119.7(2) . . ?
C26A C21A C20A 120.8(3) . . ?
C23A C22A C21A 121.2(3) . . ?
C23A C22A H22A 119.4 . . ?
C21A C22A H22A 119.4 . . ?
C22A C23A C24A 119.6(3) . . ?
C22A C23A H23A 120.2 . . ?
C24A C23A H23A 120.2 . . ?
C23A C24A C25A 120.5(3) . . ?
C23A C24A H24A 119.7 . . ?
C25A C24A H24A 119.7 . . ?
C24A C25A C26A 119.9(3) . . ?
C24A C25A H25A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C21A C26A C25A 119.3(3) . . ?
C21A C26A H26A 120.3 . . ?
C25A C26A H26A 120.3 . . ?
C5B S1B C19B 89.47(12) . . ?
C5B O1B C1B 116.37(19) . . ?
C7B O3B C20B 116.9(2) . . ?
C6B C1B O1B 114.5(2) . . ?
C6B C1B C2B 128.6(2) . . ?
O1B C1B C2B 116.7(2) . . ?
C1B C2B C3B 114.4(2) . . ?
C1B C2B H2BA 108.6 . . ?
C3B C2B H2BA 108.6 . . ?
C1B C2B H2BB 108.6 . . ?
C3B C2B H2BB 108.6 . . ?
H2BA C2B H2BB 107.6 . . ?
C4B C3B C8B 111.8(2) . . ?
C4B C3B C2B 108.5(2) . . ?
C8B C3B C2B 110.2(2) . . ?
C4B C3B H3B 108.8 . . ?
C8B C3B H3B 108.8 . . ?
C2B C3B H3B 108.8 . . ?
C5B C4B C14B 110.4(2) . . ?
C5B C4B C3B 120.2(2) . . ?
C14B C4B C3B 129.4(2) . . ?
C4B C5B O1B 127.8(2) . . ?
C4B C5B S1B 116.05(19) . . ?
O1B C5B S1B 116.12(18) . . ?
C1B C6B C7B 124.6(2) . . ?
C1B C6B H6B 117.7 . . ?
C7B C6B H6B 117.7 . . ?
O2B C7B O3B 122.9(2) . . ?
O2B C7B C6B 128.1(2) . . ?
O3B C7B C6B 108.9(2) . . ?
C9B C8B C13B 118.9(2) . . ?
C9B C8B C3B 120.0(2) . . ?
C13B C8B C3B 121.1(2) . . ?
C8B C9B C10B 120.5(2) . . ?
C8B C9B H9B 119.8 . . ?
C10B C9B H9B 119.8 . . ?
C11B C10B C9B 120.1(3) . . ?
C11B C10B H10B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C12B C11B C10B 119.7(3) . . ?
C12B C11B H11B 120.2 . . ?
C10B C11B H11B 120.2 . . ?
C11B C12B C13B 120.1(3) . . ?
C11B C12B H12B 119.9 . . ?
C13B C12B H12B 119.9 . . ?
C12B C13B C8B 120.6(3) . . ?
C12B C13B H13B 119.7 . . ?
C8B C13B H13B 119.7 . . ?
C15B C14B C19B 118.0(2) . . ?
C15B C14B C4B 129.8(2) . . ?
C19B C14B C4B 112.1(2) . . ?
C16B C15B C14B 119.2(3) . . ?
C16B C15B H15B 120.4 . . ?
C14B C15B H15B 120.4 . . ?
C15B C16B C17B 121.7(3) . . ?
C15B C16B H16B 119.2 . . ?
C17B C16B H16B 119.2 . . ?
C18B C17B C16B 120.4(3) . . ?
C18B C17B H17B 119.8 . . ?
C16B C17B H17B 119.8 . . ?
C17B C18B C19B 118.3(3) . . ?
C17B C18B H18B 120.9 . . ?
C19B C18B H18B 120.9 . . ?
C18B C19B C14B 122.4(2) . . ?
C18B C19B S1B 125.7(2) . . ?
C14B C19B S1B 111.91(19) . . ?
O3B C20B C21B 108.7(2) . . ?
O3B C20B H20C 109.9 . . ?
C21B C20B H20C 109.9 . . ?
O3B C20B H20D 109.9 . . ?
C21B C20B H20D 109.9 . . ?
H20C C20B H20D 108.3 . . ?
C26B C21B C22B 118.9(3) . . ?
C26B C21B C20B 120.1(3) . . ?
C22B C21B C20B 121.0(3) . . ?
C23B C22B C21B 120.4(3) . . ?
C23B C22B H22B 119.8 . . ?
C21B C22B H22B 119.8 . . ?
C24B C23B C22B 120.5(3) . . ?
C24B C23B H23B 119.8 . . ?
C22B C23B H23B 119.8 . . ?
C23B C24B C25B 120.0(3) . . ?
C23B C24B H24B 120.0 . . ?
C25B C24B H24B 120.0 . . ?
C24B C25B C26B 119.5(3) . . ?
C24B C25B H25B 120.2 . . ?
C26B C25B H25B 120.2 . . ?
C21B C26B C25B 120.8(3) . . ?
C21B C26B H26B 119.6 . . ?
C25B C26B H26B 119.6 . . ?

_refine_diff_density_max         0.280
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.052



####################################################################### 
# 
# 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_vd1225_vesely
_database_code_depnum_ccdc_archive 'CCDC 1916994'
loop_
_audit_author_name
_audit_author_address
'Ivana Cisarova'
;Charles Univerzity
Czech Republic
;
_audit_update_record             
;
2019-05-19 deposited with the CCDC.	2019-08-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H21 N O3 S'
_chemical_formula_sum            'C27 H21 N O3 S'
_chemical_formula_weight         439.51
_chemical_compound_source        'synthesized by the authors'

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'

_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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   5.7472(2)
_cell_length_b                   16.9120(6)
_cell_length_c                   22.0104(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2139.34(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9925
_cell_measurement_theta_min      3.2955
_cell_measurement_theta_max      66.5949

_exptl_crystal_description       bar
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_F_000             920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.404
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.589
_shelx_estimated_absorpt_T_min   0.566
_shelx_estimated_absorpt_T_max   0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I\mS  micro-focus sealed tube'
_diffrn_radiation_monochromator  'Helios Cu  multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14933
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.295
_diffrn_reflns_theta_max         66.590
_diffrn_reflns_theta_full        66.590
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3770
_reflns_number_gt                3662
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.711
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.10'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0349P)²+0.3493P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1498 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.008(5)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         3770
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0255
_refine_ls_wR_factor_ref         0.0633
_refine_ls_wR_factor_gt          0.0627
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.35140(9) 0.51512(3) 0.28757(2) 0.02425(13) Uani 1 1 d . . . . .
O1 O 0.5776(2) 0.64924(8) 0.41523(6) 0.0227(3) Uani 1 1 d . . . . .
O2 O 0.1495(3) 0.65397(9) 0.57757(7) 0.0310(3) Uani 1 1 d . . . . .
O3 O 0.4922(2) 0.68700(8) 0.62000(6) 0.0225(3) Uani 1 1 d . . . . .
N1 N 0.6815(3) 0.61017(9) 0.31760(7) 0.0202(3) Uani 1 1 d . . . . .
C1 C 0.4147(3) 0.64679(11) 0.46177(9) 0.0201(4) Uani 1 1 d . . . . .
C2 C 0.1700(4) 0.62625(11) 0.44407(9) 0.0221(4) Uani 1 1 d . . . . .
H2A H 0.102460 0.670781 0.420799 0.027 Uiso 1 1 calc R U . . .
H2AB H 0.075735 0.619231 0.481337 0.027 Uiso 1 1 calc R U . . .
C3 C 0.1547(4) 0.55009(11) 0.40533(8) 0.0202(4) Uani 1 1 d . . . . .
H3 H -0.000934 0.549033 0.385018 0.024 Uiso 1 1 calc R U . . .
C4 C 0.3363(4) 0.55962(11) 0.35747(8) 0.0202(4) Uani 1 1 d . . . . .
C5 C 0.5261(4) 0.60639(11) 0.36369(8) 0.0191(4) Uani 1 1 d . . . . .
C6 C 0.4953(4) 0.66727(11) 0.51637(9) 0.0217(4) Uani 1 1 d . . . . .
H6 H 0.654277 0.682117 0.519449 0.026 Uiso 1 1 calc R U . . .
C7 C 0.3540(4) 0.66842(11) 0.57226(9) 0.0223(4) Uani 1 1 d . . . . .
C8 C 0.1802(3) 0.47475(11) 0.44265(8) 0.0196(4) Uani 1 1 d . . . . .
C9 C 0.0036(4) 0.45336(13) 0.48284(9) 0.0278(5) Uani 1 1 d . . . . .
H9 H -0.130898 0.485678 0.486329 0.033 Uiso 1 1 calc R U . . .
C10 C 0.0222(4) 0.38540(14) 0.51782(10) 0.0332(5) Uani 1 1 d . . . . .
H10 H -0.099637 0.371356 0.544923 0.040 Uiso 1 1 calc R U . . .
C11 C 0.2167(4) 0.33829(12) 0.51332(10) 0.0313(5) Uani 1 1 d . . . . .
H11 H 0.229596 0.291876 0.537396 0.038 Uiso 1 1 calc R U . . .
C12 C 0.3934(4) 0.35875(12) 0.47361(10) 0.0301(5) Uani 1 1 d . . . . .
H12 H 0.527780 0.326313 0.470481 0.036 Uiso 1 1 calc R U . . .
C13 C 0.3749(4) 0.42660(12) 0.43826(9) 0.0247(4) Uani 1 1 d . . . . .
H13 H 0.496425 0.440074 0.410912 0.030 Uiso 1 1 calc R U . . .
C14 C 0.6119(4) 0.56362(11) 0.27329(8) 0.0200(4) Uani 1 1 d . . . . .
C15 C 0.7347(4) 0.55217(11) 0.21554(9) 0.0207(4) Uani 1 1 d . . . . .
C16 C 0.6627(4) 0.49425(11) 0.17446(9) 0.0244(4) Uani 1 1 d . . . . .
H16 H 0.530276 0.462711 0.183439 0.029 Uiso 1 1 calc R U . . .
C17 C 0.7827(4) 0.48250(12) 0.12079(9) 0.0265(4) Uani 1 1 d . . . . .
H17 H 0.730902 0.443544 0.092796 0.032 Uiso 1 1 calc R U . . .
C18 C 0.9773(4) 0.52706(12) 0.10770(9) 0.0270(5) Uani 1 1 d . . . . .
H18 H 1.061759 0.517872 0.071277 0.032 Uiso 1 1 calc R U . . .
C19 C 1.0497(4) 0.58551(13) 0.14799(10) 0.0273(5) Uani 1 1 d . . . . .
H19 H 1.182731 0.616635 0.138818 0.033 Uiso 1 1 calc R U . . .
C20 C 0.9284(4) 0.59842(12) 0.20134(9) 0.0242(4) Uani 1 1 d . . . . .
H20 H 0.977114 0.638899 0.228425 0.029 Uiso 1 1 calc R U . . .
C21 C 0.3772(4) 0.68275(15) 0.67821(9) 0.0308(5) Uani 1 1 d . . . . .
H21A H 0.302137 0.630422 0.682867 0.037 Uiso 1 1 calc R U . . .
H21B H 0.254739 0.723800 0.680502 0.037 Uiso 1 1 calc R U . . .
C22 C 0.5501(4) 0.69504(11) 0.72845(9) 0.0223(4) Uani 1 1 d . . . . .
C23 C 0.4886(4) 0.67080(12) 0.78696(10) 0.0273(4) Uani 1 1 d . . . . .
H23 H 0.343545 0.645178 0.793370 0.033 Uiso 1 1 calc R U . . .
C24 C 0.6358(4) 0.68356(13) 0.83569(9) 0.0307(5) Uani 1 1 d . . . . .
H24 H 0.591776 0.666686 0.875218 0.037 Uiso 1 1 calc R U . . .
C25 C 0.8475(4) 0.72096(12) 0.82683(9) 0.0280(4) Uani 1 1 d . . . . .
H25 H 0.949188 0.729807 0.860172 0.034 Uiso 1 1 calc R U . . .
C26 C 0.9098(4) 0.74537(12) 0.76906(9) 0.0246(4) Uani 1 1 d . . . . .
H26 H 1.054708 0.771189 0.762872 0.029 Uiso 1 1 calc R U . . .
C27 C 0.7628(4) 0.73246(12) 0.72017(9) 0.0237(4) Uani 1 1 d . . . . .
H27 H 0.807802 0.749336 0.680717 0.028 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 C4 1.7149(19) . ?
S1 C14 1.736(2) . ?
O1 C5 1.378(2) . ?
O1 C1 1.388(2) . ?
O2 C7 1.206(3) . ?
O3 C7 1.354(2) . ?
O3 C21 1.443(2) . ?
N1 C14 1.316(2) . ?
N1 C5 1.353(3) . ?
C1 C6 1.334(3) . ?
C1 C2 1.500(3) . ?
C2 C3 1.547(3) . ?
C2 H2A 0.9900 . ?
C2 H2AB 0.9900 . ?
C3 C4 1.492(3) . ?
C3 C8 1.523(3) . ?
C3 H3 1.0000 . ?
C4 C5 1.354(3) . ?
C6 C7 1.474(3) . ?
C6 H6 0.9500 . ?
C8 C13 1.387(3) . ?
C8 C9 1.394(3) . ?
C9 C10 1.387(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.376(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.467(3) . ?
C15 C16 1.396(3) . ?
C15 C20 1.396(3) . ?
C16 C17 1.382(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.379(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.501(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C27 1.388(3) . ?
C22 C23 1.397(3) . ?
C23 C24 1.383(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(3) . ?
C26 H26 0.9500 . ?
C27 H27 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
C4 S1 C14 89.93(10) . . ?
C5 O1 C1 116.52(15) . . ?
C7 O3 C21 114.12(16) . . ?
C14 N1 C5 109.07(17) . . ?
C6 C1 O1 115.03(17) . . ?
C6 C1 C2 128.27(18) . . ?
O1 C1 C2 116.59(17) . . ?
C1 C2 C3 112.89(16) . . ?
C1 C2 H2A 109.0 . . ?
C3 C2 H2A 109.0 . . ?
C1 C2 H2AB 109.0 . . ?
C3 C2 H2AB 109.0 . . ?
H2A C2 H2AB 107.8 . . ?
C4 C3 C8 113.82(16) . . ?
C4 C3 C2 105.05(16) . . ?
C8 C3 C2 113.18(15) . . ?
C4 C3 H3 108.2 . . ?
C8 C3 H3 108.2 . . ?
C2 C3 H3 108.2 . . ?
C5 C4 C3 123.72(17) . . ?
C5 C4 S1 107.85(15) . . ?
C3 C4 S1 128.43(15) . . ?
N1 C5 C4 118.90(17) . . ?
N1 C5 O1 116.76(17) . . ?
C4 C5 O1 124.31(18) . . ?
C1 C6 C7 124.35(19) . . ?
C1 C6 H6 117.8 . . ?
C7 C6 H6 117.8 . . ?
O2 C7 O3 122.92(18) . . ?
O2 C7 C6 127.94(19) . . ?
O3 C7 C6 109.12(17) . . ?
C13 C8 C9 118.61(18) . . ?
C13 C8 C3 122.09(17) . . ?
C9 C8 C3 119.30(18) . . ?
C10 C9 C8 120.8(2) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C11 C10 C9 120.1(2) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 119.8(2) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C13 120.2(2) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C12 120.5(2) . . ?
C8 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
N1 C14 C15 125.09(18) . . ?
N1 C14 S1 114.26(15) . . ?
C15 C14 S1 120.64(14) . . ?
C16 C15 C20 118.99(19) . . ?
C16 C15 C14 120.74(18) . . ?
C20 C15 C14 120.26(18) . . ?
C17 C16 C15 120.42(19) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 120.32(19) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 119.83(19) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C20 C19 C18 120.2(2) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C15 120.24(19) . . ?
C19 C20 H20 119.9 . . ?
C15 C20 H20 119.9 . . ?
O3 C21 C22 110.12(17) . . ?
O3 C21 H21A 109.6 . . ?
C22 C21 H21A 109.6 . . ?
O3 C21 H21B 109.6 . . ?
C22 C21 H21B 109.6 . . ?
H21A C21 H21B 108.2 . . ?
C27 C22 C23 118.53(19) . . ?
C27 C22 C21 123.31(18) . . ?
C23 C22 C21 118.09(19) . . ?
C24 C23 C22 120.9(2) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 119.97(19) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 119.5(2) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 120.6(2) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C22 120.45(19) . . ?
C26 C27 H27 119.8 . . ?
C22 C27 H27 119.8 . . ?

_refine_diff_density_max         0.130
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.042



