# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_EA_2_8_0m
_database_code_depnum_ccdc_archive 'CCDC 2361476'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2024-06-10 deposited with the CCDC.	2024-07-26 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         ?
_chemical_formula_sum            'C28 H20 O2 S2'
_chemical_formula_weight         452.56

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   4.8146(4)
_cell_length_b                   20.525(2)
_cell_length_c                   21.556(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.453(5)
_cell_angle_gamma                90
_cell_volume                     2130.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9981
_cell_measurement_theta_min      2.1963
_cell_measurement_theta_max      33.0298

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_F_000             944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.275
_shelx_estimated_absorpt_T_min   0.864
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6643
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device       'three circle diffractometer'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest'
_diffrn_detector_type            
'PhotonII charge-integrating pixel array (CPAD)'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_reflns_number            40142
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.198
_diffrn_reflns_theta_max         33.183
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7984
_reflns_number_gt                5568
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Apex4 v2022.1-1 (Bruker, 2022)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2020)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2020)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015b)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015a, 2018), 
SHELXLE Rev1385 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
One of the phenyl rings is disordered by a twist-rotation. The two 
disordered moieties were restrained to have similar geometries as the 
other not disordered phenyl ring. The ipso-C atom was omitted from the 
disorder. Uij components of ADPs for disordered atoms closer to each 
other than 2.0 Angstrom were restrained to be similar. Subject to these 
conditions the occupancy ratio refined to 0.501(3) to 0.499(3). 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0480P)²+0.4076P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         7984
_refine_ls_number_parameters     337
_refine_ls_number_restraints     216
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1081
_refine_ls_wR_factor_gt          0.0954
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.020
_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_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 0.87047(7) 0.29875(2) 0.14342(2) 0.02177(8) Uani 1 1 d . . . . .
S2 S 0.44863(8) 0.43343(2) 0.11412(2) 0.02675(8) Uani 1 1 d . . . . .
O1 O 0.3694(2) 0.31765(5) 0.47141(4) 0.0274(2) Uani 1 1 d . . . . .
O2 O 0.0186(2) 0.40918(5) 0.44763(4) 0.0257(2) Uani 1 1 d . . . . .
C1 C 0.9865(3) 0.24532(6) 0.20088(6) 0.0205(2) Uani 1 1 d . . . . .
C2 C 0.8690(3) 0.25921(6) 0.25675(6) 0.0213(2) Uani 1 1 d . . . . .
H2 H 0.910009 0.235553 0.293578 0.026 Uiso 1 1 calc R U . . .
C3 C 0.6786(3) 0.31255(6) 0.25479(6) 0.0192(2) Uani 1 1 d . . . . .
C4 C 0.6596(3) 0.33894(6) 0.19533(6) 0.0199(2) Uani 1 1 d . . . . .
C5 C 0.4840(3) 0.39230(6) 0.18325(6) 0.0201(2) Uani 1 1 d . . . . .
C6 C 0.3141(2) 0.41785(6) 0.22944(6) 0.0188(2) Uani 1 1 d . . . . .
C7 C 0.1548(3) 0.47181(6) 0.20663(6) 0.0201(2) Uani 1 1 d . . . . .
H7 H 0.025449 0.495023 0.231292 0.024 Uiso 1 1 calc R U . . .
C8 C 0.2064(3) 0.48674(6) 0.14607(6) 0.0221(2) Uani 1 1 d . . . . .
C9 C 0.5096(2) 0.33854(6) 0.30369(6) 0.0184(2) Uani 1 1 d . . . . .
C10 C 0.5254(3) 0.31328(6) 0.36464(6) 0.0210(2) Uani 1 1 d . . . . .
H10 H 0.651370 0.278858 0.373632 0.025 Uiso 1 1 calc R U . . .
C11 C 0.3619(3) 0.33766(6) 0.41100(6) 0.0214(2) Uani 1 1 d . . . . .
C12 C 0.1699(3) 0.38864(6) 0.39794(6) 0.0208(2) Uani 1 1 d . . . . .
C13 C 0.1527(3) 0.41402(6) 0.33906(6) 0.0196(2) Uani 1 1 d . . . . .
H13 H 0.024314 0.448059 0.330534 0.024 Uiso 1 1 calc R U . . .
C14 C 0.3234(2) 0.39025(6) 0.29086(6) 0.0185(2) Uani 1 1 d . . . . .
C15 C 0.5967(3) 0.27659(7) 0.48900(7) 0.0284(3) Uani 1 1 d . . . . .
H15A H 0.585054 0.235462 0.466033 0.043 Uiso 1 1 calc R U . . .
H15B H 0.588544 0.267724 0.533623 0.043 Uiso 1 1 calc R U . . .
H15C H 0.772138 0.298438 0.479403 0.043 Uiso 1 1 calc R U . . .
C16 C -0.1663(3) 0.46231(7) 0.43684(7) 0.0285(3) Uani 1 1 d . . . . .
H16A H -0.059822 0.500783 0.424422 0.043 Uiso 1 1 calc R U . . .
H16B H -0.268218 0.471919 0.474947 0.043 Uiso 1 1 calc R U . . .
H16C H -0.298103 0.450752 0.403753 0.043 Uiso 1 1 calc R U . . .
C17 C 1.1763(3) 0.19199(6) 0.18561(6) 0.0211(2) Uani 1 1 d D . . . .
C18 C 1.2097(3) 0.17007(7) 0.12494(7) 0.0284(3) Uani 1 1 d D . . . .
H18 H 1.111532 0.190875 0.092077 0.034 Uiso 1 1 calc R U . . .
C19 C 1.3849(3) 0.11815(7) 0.11196(7) 0.0340(3) Uani 1 1 d D . . . .
H19 H 1.407228 0.104008 0.070334 0.041 Uiso 1 1 calc R U . . .
C20 C 1.5269(3) 0.08700(7) 0.15936(8) 0.0358(3) Uani 1 1 d D . . . .
H20 H 1.644874 0.051130 0.150510 0.043 Uiso 1 1 calc R U . . .
C21 C 1.4964(3) 0.10833(8) 0.21964(8) 0.0367(4) Uani 1 1 d D . . . .
H21 H 1.592874 0.086926 0.252396 0.044 Uiso 1 1 calc R U . . .
C22 C 1.3256(3) 0.16081(7) 0.23257(7) 0.0302(3) Uani 1 1 d D . . . .
H22 H 1.309990 0.175764 0.274108 0.036 Uiso 1 1 calc R U . . .
C23 C 0.1009(3) 0.54064(6) 0.10806(6) 0.0219(2) Uani 0.501(3) 1 d D U P A 1
C24 C 0.1200(6) 0.53928(13) 0.04105(12) 0.0238(6) Uani 0.501(3) 1 d D U P A 1
H24 H 0.190443 0.501575 0.021045 0.029 Uiso 0.501(3) 1 calc R U P A 1
C25 C 0.0364(6) 0.59245(15) 0.00571(13) 0.0253(6) Uani 0.501(3) 1 d D U P A 1
H25 H 0.058789 0.591561 -0.038028 0.030 Uiso 0.501(3) 1 calc R U P A 1
C26 C -0.077(3) 0.6457(6) 0.0330(4) 0.0264(13) Uani 0.501(3) 1 d D U P A 1
H26 H -0.134728 0.681716 0.008419 0.032 Uiso 0.501(3) 1 calc R U P A 1
C27 C -0.1083(7) 0.64742(15) 0.09770(13) 0.0292(7) Uani 0.501(3) 1 d D U P A 1
H27 H -0.185872 0.684729 0.117064 0.035 Uiso 0.501(3) 1 calc R U P A 1
C28 C -0.0254(7) 0.59421(16) 0.13331(13) 0.0263(6) Uani 0.501(3) 1 d D U P A 1
H28 H -0.057453 0.595029 0.176730 0.032 Uiso 0.501(3) 1 calc R U P A 1
C23B C 0.1009(3) 0.54064(6) 0.10806(6) 0.0219(2) Uani 0.499(3) 1 d D U P A 2
C24B C 0.2553(6) 0.56423(13) 0.05904(12) 0.0236(6) Uani 0.499(3) 1 d D U P A 2
H24B H 0.432072 0.546002 0.050329 0.028 Uiso 0.499(3) 1 calc R U P A 2
C25B C 0.1517(7) 0.61440(14) 0.02273(14) 0.0268(6) Uani 0.499(3) 1 d D U P A 2
H25B H 0.251227 0.628456 -0.012716 0.032 Uiso 0.499(3) 1 calc R U P A 2
C26B C -0.099(3) 0.6445(6) 0.0381(5) 0.0289(15) Uani 0.499(3) 1 d D U P A 2
H26B H -0.167812 0.679812 0.014002 0.035 Uiso 0.499(3) 1 calc R U P A 2
C27B C -0.2465(7) 0.62227(16) 0.08865(15) 0.0314(7) Uani 0.499(3) 1 d D U P A 2
H27B H -0.418722 0.641986 0.098833 0.038 Uiso 0.499(3) 1 calc R U P A 2
C28B C -0.1446(7) 0.57138(15) 0.12468(14) 0.0263(6) Uani 0.499(3) 1 d D U P A 2
H28B H -0.242283 0.557652 0.160502 0.032 Uiso 0.499(3) 1 calc R U P A 2


_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 1.7265(13) . ?
S1 C1 1.7431(13) . ?
S2 C5 1.7200(13) . ?
S2 C8 1.7447(13) . ?
O1 C11 1.3656(15) . ?
O1 C15 1.4298(17) . ?
O2 C12 1.3668(15) . ?
O2 C16 1.4257(17) . ?
C1 C2 1.3647(18) . ?
C1 C17 1.4651(17) . ?
C2 C3 1.4282(17) . ?
C2 H2 0.9500 . ?
C3 C4 1.3938(17) . ?
C3 C9 1.4394(17) . ?
C4 C5 1.4068(17) . ?
C5 C6 1.3958(18) . ?
C6 C7 1.4321(17) . ?
C6 C14 1.4405(17) . ?
C7 C8 1.3657(18) . ?
C7 H7 0.9500 . ?
C8 C23B 1.4652(17) . ?
C8 C23 1.4652(17) . ?
C9 C10 1.4139(17) . ?
C9 C14 1.4151(17) . ?
C10 C11 1.3716(18) . ?
C10 H10 0.9500 . ?
C11 C12 1.4228(18) . ?
C12 C13 1.3738(17) . ?
C13 C14 1.4164(17) . ?
C13 H13 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.3925(19) . ?
C17 C18 1.3935(19) . ?
C18 C19 1.389(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.371(3) . ?
C23 C24 1.448(3) . ?
C24 C25 1.389(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.358(10) . ?
C25 H25 0.9500 . ?
C26 C27 1.404(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.392(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C23B C24B 1.384(3) . ?
C23B C28B 1.389(3) . ?
C24B C25B 1.384(4) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.399(9) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.382(10) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.389(4) . ?
C27B H27B 0.9500 . ?
C28B H28B 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 C1 91.53(6) . . ?
C5 S2 C8 91.59(6) . . ?
C11 O1 C15 116.40(10) . . ?
C12 O2 C16 116.38(10) . . ?
C2 C1 C17 128.18(12) . . ?
C2 C1 S1 111.28(9) . . ?
C17 C1 S1 120.49(10) . . ?
C1 C2 C3 113.86(11) . . ?
C1 C2 H2 123.1 . . ?
C3 C2 H2 123.1 . . ?
C4 C3 C2 111.25(11) . . ?
C4 C3 C9 119.74(11) . . ?
C2 C3 C9 128.96(11) . . ?
C3 C4 C5 120.51(11) . . ?
C3 C4 S1 112.07(9) . . ?
C5 C4 S1 127.42(10) . . ?
C6 C5 C4 121.02(11) . . ?
C6 C5 S2 112.27(9) . . ?
C4 C5 S2 126.71(10) . . ?
C5 C6 C7 111.16(11) . . ?
C5 C6 C14 119.59(11) . . ?
C7 C6 C14 129.22(11) . . ?
C8 C7 C6 113.61(11) . . ?
C8 C7 H7 123.2 . . ?
C6 C7 H7 123.2 . . ?
C7 C8 C23B 129.72(12) . . ?
C7 C8 C23 129.72(12) . . ?
C7 C8 S2 111.34(9) . . ?
C23B C8 S2 118.86(10) . . ?
C23 C8 S2 118.86(10) . . ?
C10 C9 C14 119.09(11) . . ?
C10 C9 C3 121.19(11) . . ?
C14 C9 C3 119.72(11) . . ?
C11 C10 C9 121.07(12) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
O1 C11 C10 125.02(12) . . ?
O1 C11 C12 114.98(11) . . ?
C10 C11 C12 119.99(12) . . ?
O2 C12 C13 125.34(12) . . ?
O2 C12 C11 114.92(11) . . ?
C13 C12 C11 119.73(12) . . ?
C12 C13 C14 121.07(12) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C9 C14 C13 119.02(11) . . ?
C9 C14 C6 119.32(11) . . ?
C13 C14 C6 121.65(11) . . ?
O1 C15 H15A 109.5 . . ?
O1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 C16 H16A 109.5 . . ?
O2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 118.10(12) . . ?
C22 C17 C1 119.95(12) . . ?
C18 C17 C1 121.93(12) . . ?
C19 C18 C17 120.77(13) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C20 C19 C18 120.26(14) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 C19 119.57(13) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 120.29(14) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C17 120.99(14) . . ?
C21 C22 H22 119.5 . . ?
C17 C22 H22 119.5 . . ?
C28 C23 C24 116.30(18) . . ?
C28 C23 C8 122.43(16) . . ?
C24 C23 C8 121.25(15) . . ?
C25 C24 C23 120.8(2) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C26 C25 C24 120.7(4) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 119.8(7) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C26 119.7(5) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C23 C28 C27 122.5(2) . . ?
C23 C28 H28 118.8 . . ?
C27 C28 H28 118.8 . . ?
C24B C23B C28B 120.08(19) . . ?
C24B C23B C8 120.34(15) . . ?
C28B C23B C8 119.37(16) . . ?
C23B C24B C25B 119.9(2) . . ?
C23B C24B H24B 120.0 . . ?
C25B C24B H24B 120.0 . . ?
C24B C25B C26B 120.2(4) . . ?
C24B C25B H25B 119.9 . . ?
C26B C25B H25B 119.9 . . ?
C27B C26B C25B 119.4(6) . . ?
C27B C26B H26B 120.3 . . ?
C25B C26B H26B 120.3 . . ?
C26B C27B C28B 120.5(4) . . ?
C26B C27B H27B 119.7 . . ?
C28B C27B H27B 119.7 . . ?
C27B C28B C23B 119.6(3) . . ?
C27B C28B H28B 120.2 . . ?
C23B C28B H28B 120.2 . . ?

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
C4 S1 C1 C2 -0.74(10) . . . . ?
C4 S1 C1 C17 176.69(11) . . . . ?
C17 C1 C2 C3 -176.20(12) . . . . ?
S1 C1 C2 C3 0.98(14) . . . . ?
C1 C2 C3 C4 -0.74(16) . . . . ?
C1 C2 C3 C9 177.02(12) . . . . ?
C2 C3 C4 C5 -179.70(11) . . . . ?
C9 C3 C4 C5 2.30(18) . . . . ?
C2 C3 C4 S1 0.16(13) . . . . ?
C9 C3 C4 S1 -177.84(9) . . . . ?
C1 S1 C4 C3 0.32(10) . . . . ?
C1 S1 C4 C5 -179.83(12) . . . . ?
C3 C4 C5 C6 -3.41(19) . . . . ?
S1 C4 C5 C6 176.75(10) . . . . ?
C3 C4 C5 S2 176.40(10) . . . . ?
S1 C4 C5 S2 -3.44(18) . . . . ?
C8 S2 C5 C6 0.62(10) . . . . ?
C8 S2 C5 C4 -179.20(12) . . . . ?
C4 C5 C6 C7 179.87(11) . . . . ?
S2 C5 C6 C7 0.04(14) . . . . ?
C4 C5 C6 C14 1.53(18) . . . . ?
S2 C5 C6 C14 -178.30(9) . . . . ?
C5 C6 C7 C8 -0.93(16) . . . . ?
C14 C6 C7 C8 177.20(12) . . . . ?
C6 C7 C8 C23B -175.26(12) . . . . ?
C6 C7 C8 C23 -175.26(12) . . . . ?
C6 C7 C8 S2 1.39(14) . . . . ?
C5 S2 C8 C7 -1.15(11) . . . . ?
C5 S2 C8 C23B 175.91(11) . . . . ?
C5 S2 C8 C23 175.91(11) . . . . ?
C4 C3 C9 C10 -179.45(11) . . . . ?
C2 C3 C9 C10 2.9(2) . . . . ?
C4 C3 C9 C14 0.63(17) . . . . ?
C2 C3 C9 C14 -176.97(12) . . . . ?
C14 C9 C10 C11 0.64(18) . . . . ?
C3 C9 C10 C11 -179.28(12) . . . . ?
C15 O1 C11 C10 11.23(19) . . . . ?
C15 O1 C11 C12 -167.51(11) . . . . ?
C9 C10 C11 O1 -177.88(12) . . . . ?
C9 C10 C11 C12 0.80(19) . . . . ?
C16 O2 C12 C13 -1.51(19) . . . . ?
C16 O2 C12 C11 177.13(11) . . . . ?
O1 C11 C12 O2 -1.04(16) . . . . ?
C10 C11 C12 O2 -179.85(11) . . . . ?
O1 C11 C12 C13 177.67(11) . . . . ?
C10 C11 C12 C13 -1.13(19) . . . . ?
O2 C12 C13 C14 178.58(12) . . . . ?
C11 C12 C13 C14 0.01(19) . . . . ?
C10 C9 C14 C13 -1.73(17) . . . . ?
C3 C9 C14 C13 178.19(11) . . . . ?
C10 C9 C14 C6 177.63(11) . . . . ?
C3 C9 C14 C6 -2.45(17) . . . . ?
C12 C13 C14 C9 1.42(18) . . . . ?
C12 C13 C14 C6 -177.93(11) . . . . ?
C5 C6 C14 C9 1.39(17) . . . . ?
C7 C6 C14 C9 -176.61(12) . . . . ?
C5 C6 C14 C13 -179.27(11) . . . . ?
C7 C6 C14 C13 2.7(2) . . . . ?
C2 C1 C17 C22 -20.3(2) . . . . ?
S1 C1 C17 C22 162.76(11) . . . . ?
C2 C1 C17 C18 158.42(14) . . . . ?
S1 C1 C17 C18 -18.54(18) . . . . ?
C22 C17 C18 C19 0.6(2) . . . . ?
C1 C17 C18 C19 -178.09(13) . . . . ?
C17 C18 C19 C20 0.7(2) . . . . ?
C18 C19 C20 C21 -0.8(2) . . . . ?
C19 C20 C21 C22 -0.3(3) . . . . ?
C20 C21 C22 C17 1.6(3) . . . . ?
C18 C17 C22 C21 -1.8(2) . . . . ?
C1 C17 C22 C21 176.97(14) . . . . ?
C7 C8 C23 C28 15.0(3) . . . . ?
S2 C8 C23 C28 -161.4(2) . . . . ?
C7 C8 C23 C24 -163.64(18) . . . . ?
S2 C8 C23 C24 19.9(2) . . . . ?
C28 C23 C24 C25 5.6(4) . . . . ?
C8 C23 C24 C25 -175.6(2) . . . . ?
C23 C24 C25 C26 -3.1(9) . . . . ?
C24 C25 C26 C27 0.5(15) . . . . ?
C25 C26 C27 C28 -0.6(15) . . . . ?
C24 C23 C28 C27 -5.8(4) . . . . ?
C8 C23 C28 C27 175.4(3) . . . . ?
C26 C27 C28 C23 3.5(9) . . . . ?
C7 C8 C23B C24B 152.42(19) . . . . ?
S2 C8 C23B C24B -24.0(2) . . . . ?
C7 C8 C23B C28B -22.4(3) . . . . ?
S2 C8 C23B C28B 161.19(19) . . . . ?
C28B C23B C24B C25B -6.4(4) . . . . ?
C8 C23B C24B C25B 178.9(2) . . . . ?
C23B C24B C25B C26B 4.6(9) . . . . ?
C24B C25B C26B C27B -2.0(16) . . . . ?
C25B C26B C27B C28B 1.2(16) . . . . ?
C26B C27B C28B C23B -2.9(9) . . . . ?
C24B C23B C28B C27B 5.5(4) . . . . ?
C8 C23B C28B C27B -179.7(2) . . . . ?

_refine_diff_density_max         0.415
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_EA_2_10_A_0m
_database_code_depnum_ccdc_archive 'CCDC 2361477'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2024-06-10 deposited with the CCDC.	2024-07-26 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         ?
_chemical_formula_sum            'C30 H24 O2 S2'
_chemical_formula_weight         480.61

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.7285(9)
_cell_length_b                   7.9848(5)
_cell_length_c                   21.6165(14)
_cell_angle_alpha                90
_cell_angle_beta                 100.332(3)
_cell_angle_gamma                90
_cell_volume                     2331.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9906
_cell_measurement_theta_min      2.7249
_cell_measurement_theta_max      32.8509

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_F_000             1008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    0.255
_shelx_estimated_absorpt_T_min   0.894
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6859
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device       'three circle diffractometer'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest'
_diffrn_detector_type            
'PhotonII charge-integrating pixel array (CPAD)'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_reflns_number            37349
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.725
_diffrn_reflns_theta_max         33.148
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8895
_reflns_number_gt                6422
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Apex4 v2022.1-1 (Bruker, 2022)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2020)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2020)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015b)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015a, 2018), 
SHELXLE Rev1385 (Hübschle et al., 2011)
;
_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)+(0.0506P)²+0.8885P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         8895
_refine_ls_number_parameters     311
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1200
_refine_ls_wR_factor_gt          0.1049
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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_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 0.27754(2) 0.51011(4) 0.59184(2) 0.02443(8) Uani 1 1 d . . . . .
S2 S 0.45888(2) 0.70861(4) 0.52276(2) 0.02265(8) Uani 1 1 d . . . . .
O1 O 0.02659(9) 0.30135(15) 0.26289(5) 0.0360(3) Uani 1 1 d . . . . .
O2 O 0.15469(9) 0.45566(14) 0.21217(5) 0.0335(2) Uani 1 1 d . . . . .
C1 C 0.16566(10) 0.40100(17) 0.57624(6) 0.0236(2) Uani 1 1 d . . . . .
C2 C 0.13199(10) 0.38668(17) 0.51283(6) 0.0239(2) Uani 1 1 d . . . . .
H2 H 0.071498 0.333031 0.495442 0.029 Uiso 1 1 calc R U . . .
C3 C 0.19654(10) 0.46014(16) 0.47532(6) 0.0229(2) Uani 1 1 d . . . . .
C4 C 0.27887(10) 0.53454(16) 0.51246(6) 0.0220(2) Uani 1 1 d . . . . .
C5 C 0.35212(10) 0.61365(16) 0.48490(6) 0.0212(2) Uani 1 1 d . . . . .
C6 C 0.34317(10) 0.62049(16) 0.41943(6) 0.0221(2) Uani 1 1 d . . . . .
C7 C 0.42504(10) 0.70574(16) 0.40141(6) 0.0234(2) Uani 1 1 d . . . . .
H7 H 0.431573 0.722243 0.358820 0.028 Uiso 1 1 calc R U . . .
C8 C 0.49334(10) 0.76156(16) 0.45124(6) 0.0222(2) Uani 1 1 d . . . . .
C9 C 0.18765(10) 0.45926(16) 0.40782(6) 0.0235(2) Uani 1 1 d . . . . .
C10 C 0.10844(11) 0.37585(17) 0.36877(6) 0.0265(3) Uani 1 1 d . . . . .
H10 H 0.060455 0.318028 0.387311 0.032 Uiso 1 1 calc R U . . .
C11 C 0.10011(11) 0.37749(17) 0.30446(6) 0.0272(3) Uani 1 1 d . . . . .
C12 C 0.17130(11) 0.46386(17) 0.27629(6) 0.0267(3) Uani 1 1 d . . . . .
C13 C 0.24925(11) 0.54475(17) 0.31317(6) 0.0249(3) Uani 1 1 d . . . . .
H13 H 0.296458 0.602630 0.293962 0.030 Uiso 1 1 calc R U . . .
C14 C 0.25975(10) 0.54245(16) 0.37978(6) 0.0227(2) Uani 1 1 d . . . . .
C15 C -0.05350(13) 0.2332(3) 0.28815(8) 0.0433(4) Uani 1 1 d . . . . .
H15A H -0.103305 0.188383 0.253952 0.065 Uiso 1 1 calc R U . . .
H15B H -0.083367 0.321109 0.310279 0.065 Uiso 1 1 calc R U . . .
H15C H -0.029085 0.142982 0.317626 0.065 Uiso 1 1 calc R U . . .
C16 C 0.22370(13) 0.5367(2) 0.18044(7) 0.0352(3) Uani 1 1 d . . . . .
H16A H 0.208186 0.509751 0.135518 0.053 Uiso 1 1 calc R U . . .
H16B H 0.290768 0.497992 0.197838 0.053 Uiso 1 1 calc R U . . .
H16C H 0.219722 0.658088 0.186093 0.053 Uiso 1 1 calc R U . . .
C17 C 0.12159(10) 0.33508(17) 0.62825(6) 0.0242(3) Uani 1 1 d . . . . .
C18 C 0.02290(11) 0.28672(19) 0.61943(7) 0.0292(3) Uani 1 1 d . . . . .
H18 H -0.016533 0.293166 0.578627 0.035 Uiso 1 1 calc R U . . .
C19 C -0.01916(11) 0.2290(2) 0.66936(7) 0.0326(3) Uani 1 1 d . . . . .
H19 H -0.086957 0.197311 0.661974 0.039 Uiso 1 1 calc R U . . .
C20 C 0.03570(11) 0.21660(19) 0.72980(7) 0.0294(3) Uani 1 1 d . . . . .
C21 C 0.13537(13) 0.2587(2) 0.73833(7) 0.0395(4) Uani 1 1 d . . . . .
H21 H 0.175510 0.247013 0.778735 0.047 Uiso 1 1 calc R U . . .
C22 C 0.17706(12) 0.3177(3) 0.68868(7) 0.0406(4) Uani 1 1 d . . . . .
H22 H 0.245214 0.347086 0.695970 0.049 Uiso 1 1 calc R U . . .
C23 C -0.01114(13) 0.1597(2) 0.78471(8) 0.0405(4) Uani 1 1 d . . . . .
H23A H -0.082573 0.180868 0.775237 0.061 Uiso 1 1 calc R U . . .
H23B H 0.018224 0.221779 0.822584 0.061 Uiso 1 1 calc R U . . .
H23C H 0.000696 0.039561 0.791769 0.061 Uiso 1 1 calc R U . . .
C24 C 0.58539(10) 0.85322(16) 0.45061(6) 0.0236(2) Uani 1 1 d . . . . .
C25 C 0.60941(13) 0.91373(19) 0.39431(7) 0.0325(3) Uani 1 1 d . . . . .
H25 H 0.564090 0.899302 0.355964 0.039 Uiso 1 1 calc R U . . .
C26 C 0.69887(13) 0.99452(19) 0.39420(7) 0.0343(3) Uani 1 1 d . . . . .
H26 H 0.714173 1.032680 0.355431 0.041 Uiso 1 1 calc R U . . .
C27 C 0.76677(11) 1.02114(18) 0.44934(7) 0.0297(3) Uani 1 1 d . . . . .
C28 C 0.74182(11) 0.96470(19) 0.50541(7) 0.0308(3) Uani 1 1 d . . . . .
H28 H 0.786070 0.983559 0.543890 0.037 Uiso 1 1 calc R U . . .
C29 C 0.65333(11) 0.88133(19) 0.50593(7) 0.0281(3) Uani 1 1 d . . . . .
H29 H 0.638618 0.842508 0.544769 0.034 Uiso 1 1 calc R U . . .
C30 C 0.86560(13) 1.1036(2) 0.44852(9) 0.0400(4) Uani 1 1 d . . . . .
H30A H 0.892421 1.063185 0.412175 0.060 Uiso 1 1 calc R U . . .
H30B H 0.911608 1.075709 0.487270 0.060 Uiso 1 1 calc R U . . .
H30C H 0.856884 1.225308 0.445565 0.060 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 1.7304(13) . ?
S1 C1 1.7453(14) . ?
S2 C5 1.7212(13) . ?
S2 C8 1.7479(13) . ?
O1 C11 1.3676(16) . ?
O1 C15 1.421(2) . ?
O2 C12 1.3654(16) . ?
O2 C16 1.4210(19) . ?
C1 C2 1.3705(18) . ?
C1 C17 1.4668(19) . ?
C2 C3 1.4298(19) . ?
C2 H2 0.9500 . ?
C3 C4 1.3963(18) . ?
C3 C9 1.4423(18) . ?
C4 C5 1.4072(19) . ?
C5 C6 1.3993(17) . ?
C6 C7 1.4267(19) . ?
C6 C14 1.4430(18) . ?
C7 C8 1.3697(18) . ?
C7 H7 0.9500 . ?
C8 C24 1.463(2) . ?
C9 C14 1.416(2) . ?
C9 C10 1.4174(19) . ?
C10 C11 1.3744(18) . ?
C10 H10 0.9500 . ?
C11 C12 1.419(2) . ?
C12 C13 1.3755(19) . ?
C13 C14 1.4212(17) . ?
C13 H13 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.389(2) . ?
C17 C22 1.396(2) . ?
C18 C19 1.391(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.389(2) . ?
C20 C23 1.518(2) . ?
C21 C22 1.386(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C29 1.3964(19) . ?
C24 C25 1.4027(19) . ?
C25 C26 1.388(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.392(2) . ?
C27 C30 1.511(2) . ?
C28 C29 1.387(2) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 S1 C1 91.72(6) . . ?
C5 S2 C8 91.63(6) . . ?
C11 O1 C15 116.66(12) . . ?
C12 O2 C16 117.63(12) . . ?
C2 C1 C17 128.70(13) . . ?
C2 C1 S1 111.24(10) . . ?
C17 C1 S1 120.04(10) . . ?
C1 C2 C3 113.63(12) . . ?
C1 C2 H2 123.2 . . ?
C3 C2 H2 123.2 . . ?
C4 C3 C2 111.63(11) . . ?
C4 C3 C9 119.78(12) . . ?
C2 C3 C9 128.54(12) . . ?
C3 C4 C5 120.92(12) . . ?
C3 C4 S1 111.77(10) . . ?
C5 C4 S1 127.30(10) . . ?
C6 C5 C4 120.39(12) . . ?
C6 C5 S2 112.12(10) . . ?
C4 C5 S2 127.49(10) . . ?
C5 C6 C7 111.36(12) . . ?
C5 C6 C14 120.01(12) . . ?
C7 C6 C14 128.60(12) . . ?
C8 C7 C6 113.71(11) . . ?
C8 C7 H7 123.1 . . ?
C6 C7 H7 123.1 . . ?
C7 C8 C24 128.78(12) . . ?
C7 C8 S2 111.18(10) . . ?
C24 C8 S2 120.05(9) . . ?
C14 C9 C10 119.10(12) . . ?
C14 C9 C3 119.48(12) . . ?
C10 C9 C3 121.43(13) . . ?
C11 C10 C9 120.91(14) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
O1 C11 C10 125.31(14) . . ?
O1 C11 C12 114.70(12) . . ?
C10 C11 C12 119.98(13) . . ?
O2 C12 C13 125.58(14) . . ?
O2 C12 C11 114.18(12) . . ?
C13 C12 C11 120.23(12) . . ?
C12 C13 C14 120.54(13) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C9 C14 C13 119.22(12) . . ?
C9 C14 C6 119.32(11) . . ?
C13 C14 C6 121.45(13) . . ?
O1 C15 H15A 109.5 . . ?
O1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 C16 H16A 109.5 . . ?
O2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 117.12(13) . . ?
C18 C17 C1 121.40(12) . . ?
C22 C17 C1 121.48(13) . . ?
C17 C18 C19 121.08(13) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C20 C19 C18 121.52(14) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C21 C20 C19 117.56(14) . . ?
C21 C20 C23 120.94(14) . . ?
C19 C20 C23 121.50(14) . . ?
C22 C21 C20 120.87(14) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C17 121.78(15) . . ?
C21 C22 H22 119.1 . . ?
C17 C22 H22 119.1 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C24 C25 117.57(13) . . ?
C29 C24 C8 121.20(12) . . ?
C25 C24 C8 121.23(12) . . ?
C26 C25 C24 120.50(14) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 121.78(14) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
C26 C27 C28 117.68(14) . . ?
C26 C27 C30 121.43(14) . . ?
C28 C27 C30 120.86(15) . . ?
C29 C28 C27 121.00(14) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 C24 121.44(13) . . ?
C28 C29 H29 119.3 . . ?
C24 C29 H29 119.3 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
C4 S1 C1 C2 -0.45(11) . . . . ?
C4 S1 C1 C17 178.13(11) . . . . ?
C17 C1 C2 C3 -177.17(13) . . . . ?
S1 C1 C2 C3 1.25(15) . . . . ?
C1 C2 C3 C4 -1.62(17) . . . . ?
C1 C2 C3 C9 175.83(13) . . . . ?
C2 C3 C4 C5 179.72(12) . . . . ?
C9 C3 C4 C5 2.01(19) . . . . ?
C2 C3 C4 S1 1.25(14) . . . . ?
C9 C3 C4 S1 -176.46(10) . . . . ?
C1 S1 C4 C3 -0.48(10) . . . . ?
C1 S1 C4 C5 -178.83(12) . . . . ?
C3 C4 C5 C6 0.60(19) . . . . ?
S1 C4 C5 C6 178.82(10) . . . . ?
C3 C4 C5 S2 -178.93(10) . . . . ?
S1 C4 C5 S2 -0.71(18) . . . . ?
C8 S2 C5 C6 0.55(10) . . . . ?
C8 S2 C5 C4 -179.89(12) . . . . ?
C4 C5 C6 C7 -179.97(11) . . . . ?
S2 C5 C6 C7 -0.37(14) . . . . ?
C4 C5 C6 C14 -1.58(19) . . . . ?
S2 C5 C6 C14 178.02(10) . . . . ?
C5 C6 C7 C8 -0.08(16) . . . . ?
C14 C6 C7 C8 -178.29(12) . . . . ?
C6 C7 C8 C24 -179.85(12) . . . . ?
C6 C7 C8 S2 0.48(14) . . . . ?
C5 S2 C8 C7 -0.59(10) . . . . ?
C5 S2 C8 C24 179.71(11) . . . . ?
C4 C3 C9 C14 -3.64(19) . . . . ?
C2 C3 C9 C14 179.09(13) . . . . ?
C4 C3 C9 C10 175.96(12) . . . . ?
C2 C3 C9 C10 -1.3(2) . . . . ?
C14 C9 C10 C11 -1.1(2) . . . . ?
C3 C9 C10 C11 179.25(13) . . . . ?
C15 O1 C11 C10 8.1(2) . . . . ?
C15 O1 C11 C12 -171.63(14) . . . . ?
C9 C10 C11 O1 -179.87(13) . . . . ?
C9 C10 C11 C12 -0.1(2) . . . . ?
C16 O2 C12 C13 0.3(2) . . . . ?
C16 O2 C12 C11 -178.95(13) . . . . ?
O1 C11 C12 O2 -0.34(19) . . . . ?
C10 C11 C12 O2 179.90(13) . . . . ?
O1 C11 C12 C13 -179.63(13) . . . . ?
C10 C11 C12 C13 0.6(2) . . . . ?
O2 C12 C13 C14 -178.97(13) . . . . ?
C11 C12 C13 C14 0.2(2) . . . . ?
C10 C9 C14 C13 1.96(19) . . . . ?
C3 C9 C14 C13 -178.43(12) . . . . ?
C10 C9 C14 C6 -176.96(12) . . . . ?
C3 C9 C14 C6 2.65(19) . . . . ?
C12 C13 C14 C9 -1.5(2) . . . . ?
C12 C13 C14 C6 177.37(13) . . . . ?
C5 C6 C14 C9 -0.08(18) . . . . ?
C7 C6 C14 C9 178.00(13) . . . . ?
C5 C6 C14 C13 -178.97(12) . . . . ?
C7 C6 C14 C13 -0.9(2) . . . . ?
C2 C1 C17 C18 -18.4(2) . . . . ?
S1 C1 C17 C18 163.28(11) . . . . ?
C2 C1 C17 C22 161.35(16) . . . . ?
S1 C1 C17 C22 -16.9(2) . . . . ?
C22 C17 C18 C19 2.1(2) . . . . ?
C1 C17 C18 C19 -178.07(14) . . . . ?
C17 C18 C19 C20 -0.3(2) . . . . ?
C18 C19 C20 C21 -2.1(2) . . . . ?
C18 C19 C20 C23 177.73(16) . . . . ?
C19 C20 C21 C22 2.7(3) . . . . ?
C23 C20 C21 C22 -177.16(18) . . . . ?
C20 C21 C22 C17 -0.9(3) . . . . ?
C18 C17 C22 C21 -1.6(3) . . . . ?
C1 C17 C22 C21 178.65(17) . . . . ?
C7 C8 C24 C29 -171.34(14) . . . . ?
S2 C8 C24 C29 8.31(18) . . . . ?
C7 C8 C24 C25 7.6(2) . . . . ?
S2 C8 C24 C25 -172.74(11) . . . . ?
C29 C24 C25 C26 1.6(2) . . . . ?
C8 C24 C25 C26 -177.38(13) . . . . ?
C24 C25 C26 C27 -1.2(2) . . . . ?
C25 C26 C27 C28 -0.4(2) . . . . ?
C25 C26 C27 C30 177.74(15) . . . . ?
C26 C27 C28 C29 1.5(2) . . . . ?
C30 C27 C28 C29 -176.67(14) . . . . ?
C27 C28 C29 C24 -1.0(2) . . . . ?
C25 C24 C29 C28 -0.5(2) . . . . ?
C8 C24 C29 C28 178.44(13) . . . . ?

_refine_diff_density_max         0.387
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_EA_1_90_0m
_database_code_depnum_ccdc_archive 'CCDC 2361478'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2024-06-10 deposited with the CCDC.	2024-07-26 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         'C30 H24 O4 S2, C4 H8 O'
_chemical_formula_sum            'C34 H32 O5 S2'
_chemical_formula_weight         584.72

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

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

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

_cell_length_a                   8.7673(7)
_cell_length_b                   6.2302(4)
_cell_length_c                   25.9473(19)
_cell_angle_alpha                90
_cell_angle_beta                 93.533(3)
_cell_angle_gamma                90
_cell_volume                     1414.60(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9694
_cell_measurement_theta_min      2.3275
_cell_measurement_theta_max      33.1440

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_F_000             616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.232
_shelx_estimated_absorpt_T_min   0.927
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6578
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device       'three circle diffractometer'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest'
_diffrn_detector_type            
'PhotonII charge-integrating pixel array (CPAD)'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_reflns_number            65592
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.359
_diffrn_reflns_theta_max         33.184
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10845
_reflns_number_gt                10338
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.855
_reflns_Friedel_fraction_max     0.997
_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       'Apex4 v2022.1-1 (Bruker, 2022)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2020)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2020)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015b)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015a, 2018), 
SHELXLE Rev1385 (Hübschle et al., 2011)
;
_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)+(0.0512P)²+0.2011P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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_abs_structure_details 
;
 Flack x determined using 4517 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.029(10)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         10845
_refine_ls_number_parameters     374
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0871
_refine_ls_wR_factor_gt          0.0858
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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_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 0.48336(4) 0.37466(6) 0.40396(2) 0.02082(7) Uani 1 1 d . . . . .
S2 S 0.69589(4) 0.23430(6) 0.29735(2) 0.01925(7) Uani 1 1 d . . . . .
O1 O 0.05357(15) 0.4561(2) 0.60994(5) 0.0275(2) Uani 1 1 d . . . . .
O2 O 1.11488(16) -0.1818(2) 0.11196(6) 0.0321(3) Uani 1 1 d . . . . .
O3 O 0.20127(14) 1.31834(19) 0.24633(5) 0.0230(2) Uani 1 1 d . . . . .
O4 O 0.35317(13) 1.2170(2) 0.16779(4) 0.0227(2) Uani 1 1 d . . . . .
O5 O 0.6803(3) 0.5080(4) 0.05439(9) 0.0630(6) Uani 1 1 d . . . . .
C1 C 0.35754(17) 0.5661(3) 0.42661(6) 0.0201(3) Uani 1 1 d . . . . .
C2 C 0.33089(16) 0.7280(3) 0.39148(5) 0.0198(2) Uani 1 1 d . . . . .
H2 H 0.266874 0.847314 0.397430 0.024 Uiso 1 1 calc R U . . .
C3 C 0.40836(16) 0.7006(2) 0.34501(5) 0.0177(2) Uani 1 1 d . . . . .
C4 C 0.49768(16) 0.5141(2) 0.34665(6) 0.0179(2) Uani 1 1 d . . . . .
C5 C 0.57946(16) 0.4555(2) 0.30365(6) 0.0173(2) Uani 1 1 d . . . . .
C6 C 0.56841(16) 0.5800(2) 0.25867(5) 0.0171(2) Uani 1 1 d . . . . .
C7 C 0.65496(16) 0.4889(2) 0.21926(6) 0.0187(2) Uani 1 1 d . . . . .
H7 H 0.660825 0.551899 0.186098 0.022 Uiso 1 1 calc R U . . .
C8 C 0.72896(16) 0.3020(2) 0.23367(6) 0.0182(2) Uani 1 1 d . . . . .
C9 C 0.28832(17) 0.5390(3) 0.47620(6) 0.0207(3) Uani 1 1 d . . . . .
C10 C 0.3214(2) 0.3626(3) 0.50812(7) 0.0295(3) Uani 1 1 d . . . . .
H10 H 0.395804 0.261544 0.498645 0.035 Uiso 1 1 calc R U . . .
C11 C 0.2474(2) 0.3314(3) 0.55366(7) 0.0307(4) Uani 1 1 d . . . . .
H11 H 0.271722 0.210555 0.574934 0.037 Uiso 1 1 calc R U . . .
C12 C 0.13881(18) 0.4770(3) 0.56758(6) 0.0232(3) Uani 1 1 d . . . . .
C13 C 0.1066(2) 0.6580(3) 0.53715(7) 0.0273(3) Uani 1 1 d . . . . .
H13 H 0.033929 0.760339 0.547300 0.033 Uiso 1 1 calc R U . . .
C14 C 0.1807(2) 0.6880(3) 0.49222(7) 0.0264(3) Uani 1 1 d . . . . .
H14 H 0.158440 0.811810 0.471757 0.032 Uiso 1 1 calc R U . . .
C15 C 0.0775(2) 0.2674(3) 0.64028(7) 0.0339(4) Uani 1 1 d . . . . .
H15A H 0.058223 0.140545 0.618535 0.051 Uiso 1 1 calc R U . . .
H15B H 0.007602 0.267361 0.668327 0.051 Uiso 1 1 calc R U . . .
H15C H 0.183303 0.264492 0.654887 0.051 Uiso 1 1 calc R U . . .
C16 C 0.82601(16) 0.1681(2) 0.20261(6) 0.0183(2) Uani 1 1 d . . . . .
C17 C 0.86454(19) 0.2368(3) 0.15372(6) 0.0252(3) Uani 1 1 d . . . . .
H17 H 0.824829 0.368753 0.140354 0.030 Uiso 1 1 calc R U . . .
C18 C 0.9594(2) 0.1157(3) 0.12459(7) 0.0282(3) Uani 1 1 d . . . . .
H18 H 0.984254 0.165465 0.091526 0.034 Uiso 1 1 calc R U . . .
C19 C 1.01920(18) -0.0789(3) 0.14328(7) 0.0231(3) Uani 1 1 d . . . . .
C20 C 0.9778(2) -0.1538(3) 0.19066(7) 0.0269(3) Uani 1 1 d . . . . .
H20 H 1.014833 -0.288265 0.203337 0.032 Uiso 1 1 calc R U . . .
C21 C 0.8816(2) -0.0308(3) 0.21972(7) 0.0257(3) Uani 1 1 d . . . . .
H21 H 0.853090 -0.084090 0.252058 0.031 Uiso 1 1 calc R U . . .
C22 C 1.1839(2) -0.3774(3) 0.13085(9) 0.0340(4) Uani 1 1 d . . . . .
H22A H 1.255102 -0.430172 0.106064 0.051 Uiso 1 1 calc R U . . .
H22B H 1.104321 -0.485181 0.135231 0.051 Uiso 1 1 calc R U . . .
H22C H 1.239530 -0.350657 0.164151 0.051 Uiso 1 1 calc R U . . .
C23 C 0.39574(16) 0.8313(2) 0.29948(6) 0.0169(2) Uani 1 1 d . . . . .
C24 C 0.30225(16) 1.0167(2) 0.29668(6) 0.0184(2) Uani 1 1 d . . . . .
H24 H 0.247658 1.056726 0.325693 0.022 Uiso 1 1 calc R U . . .
C25 C 0.28914(16) 1.1401(2) 0.25254(6) 0.0181(2) Uani 1 1 d . . . . .
C26 C 0.37206(16) 1.0820(2) 0.20908(6) 0.0178(2) Uani 1 1 d . . . . .
C27 C 0.46231(16) 0.9006(2) 0.21109(6) 0.0182(2) Uani 1 1 d . . . . .
H27 H 0.516443 0.861885 0.181871 0.022 Uiso 1 1 calc R U . . .
C28 C 0.47569(16) 0.7708(2) 0.25601(5) 0.0168(2) Uani 1 1 d . . . . .
C29 C 0.11290(18) 1.3747(3) 0.28869(6) 0.0242(3) Uani 1 1 d . . . . .
H29A H 0.048495 1.498860 0.279243 0.036 Uiso 1 1 calc R U . . .
H29B H 0.181409 1.410732 0.318712 0.036 Uiso 1 1 calc R U . . .
H29C H 0.048101 1.253136 0.297203 0.036 Uiso 1 1 calc R U . . .
C30 C 0.4340(2) 1.1623(3) 0.12362(6) 0.0258(3) Uani 1 1 d . . . . .
H30A H 0.392276 1.028978 0.108479 0.039 Uiso 1 1 calc R U . . .
H30B H 0.542455 1.142372 0.133911 0.039 Uiso 1 1 calc R U . . .
H30C H 0.422681 1.278076 0.098091 0.039 Uiso 1 1 calc R U . . .
C31 C 0.6328(3) 0.7159(5) 0.06963(10) 0.0493(6) Uani 1 1 d . . . . .
H31A H 0.691172 0.760966 0.101683 0.059 Uiso 1 1 calc R U . . .
H31B H 0.522685 0.714891 0.076133 0.059 Uiso 1 1 calc R U . . .
C32 C 0.6624(3) 0.8677(5) 0.02616(10) 0.0513(6) Uani 1 1 d . . . . .
H32A H 0.679776 1.016207 0.038804 0.062 Uiso 1 1 calc R U . . .
H32B H 0.577469 0.866927 -0.000798 0.062 Uiso 1 1 calc R U . . .
C33 C 0.8081(3) 0.7698(7) 0.00645(11) 0.0638(9) Uani 1 1 d . . . . .
H33A H 0.814048 0.794795 -0.031054 0.077 Uiso 1 1 calc R U . . .
H33B H 0.900512 0.830021 0.024988 0.077 Uiso 1 1 calc R U . . .
C34 C 0.7908(5) 0.5317(8) 0.01815(15) 0.0841(13) Uani 1 1 d . . . . .
H34A H 0.759095 0.452960 -0.013880 0.101 Uiso 1 1 calc R U . . .
H34B H 0.889596 0.472197 0.032082 0.101 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 1.7334(15) . ?
S1 C1 1.7507(16) . ?
S2 C5 1.7290(15) . ?
S2 C8 1.7469(15) . ?
O1 C12 1.3730(19) . ?
O1 C15 1.423(2) . ?
O2 C19 1.3633(19) . ?
O2 C22 1.434(2) . ?
O3 C25 1.3555(18) . ?
O3 C29 1.4270(18) . ?
O4 C26 1.3644(18) . ?
O4 C30 1.4251(19) . ?
O5 C34 1.399(4) . ?
O5 C31 1.424(4) . ?
C1 C2 1.370(2) . ?
C1 C9 1.466(2) . ?
C2 C3 1.4301(19) . ?
C2 H2 0.9500 . ?
C3 C4 1.400(2) . ?
C3 C23 1.433(2) . ?
C4 C5 1.411(2) . ?
C5 C6 1.399(2) . ?
C6 C7 1.428(2) . ?
C6 C28 1.4395(19) . ?
C7 C8 1.374(2) . ?
C7 H7 0.9500 . ?
C8 C16 1.468(2) . ?
C9 C10 1.396(2) . ?
C9 C14 1.404(2) . ?
C10 C11 1.396(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.379(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.396(2) . ?
C13 C14 1.382(2) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.394(2) . ?
C16 C17 1.400(2) . ?
C17 C18 1.382(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.396(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(2) . ?
C20 C21 1.395(2) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C28 1.4154(19) . ?
C23 C24 1.416(2) . ?
C24 C25 1.378(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.426(2) . ?
C26 C27 1.379(2) . ?
C27 C28 1.417(2) . ?
C27 H27 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.507(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.532(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.523(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?

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 C1 91.54(7) . . ?
C5 S2 C8 91.73(7) . . ?
C12 O1 C15 116.87(14) . . ?
C19 O2 C22 117.28(15) . . ?
C25 O3 C29 116.20(13) . . ?
C26 O4 C30 116.23(12) . . ?
C34 O5 C31 108.5(3) . . ?
C2 C1 C9 127.31(14) . . ?
C2 C1 S1 111.30(11) . . ?
C9 C1 S1 121.32(12) . . ?
C1 C2 C3 113.77(14) . . ?
C1 C2 H2 123.1 . . ?
C3 C2 H2 123.1 . . ?
C4 C3 C2 111.52(13) . . ?
C4 C3 C23 120.73(13) . . ?
C2 C3 C23 127.64(13) . . ?
C3 C4 C5 120.06(13) . . ?
C3 C4 S1 111.85(11) . . ?
C5 C4 S1 128.02(11) . . ?
C6 C5 C4 120.25(13) . . ?
C6 C5 S2 111.95(11) . . ?
C4 C5 S2 127.78(11) . . ?
C5 C6 C7 111.38(13) . . ?
C5 C6 C28 120.49(13) . . ?
C7 C6 C28 128.12(13) . . ?
C8 C7 C6 113.88(13) . . ?
C8 C7 H7 123.1 . . ?
C6 C7 H7 123.1 . . ?
C7 C8 C16 127.78(14) . . ?
C7 C8 S2 111.04(11) . . ?
C16 C8 S2 121.17(11) . . ?
C10 C9 C14 117.60(14) . . ?
C10 C9 C1 121.97(14) . . ?
C14 C9 C1 120.38(14) . . ?
C9 C10 C11 121.44(16) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C12 C11 C10 119.62(16) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
O1 C12 C11 124.48(15) . . ?
O1 C12 C13 115.36(15) . . ?
C11 C12 C13 120.15(15) . . ?
C14 C13 C12 119.81(16) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C9 121.32(15) . . ?
C13 C14 H14 119.3 . . ?
C9 C14 H14 119.3 . . ?
O1 C15 H15A 109.5 . . ?
O1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 117.48(14) . . ?
C21 C16 C8 122.25(14) . . ?
C17 C16 C8 120.27(14) . . ?
C18 C17 C16 121.04(16) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 120.66(16) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
O2 C19 C20 125.14(15) . . ?
O2 C19 C18 115.66(15) . . ?
C20 C19 C18 119.20(15) . . ?
C19 C20 C21 119.71(15) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C16 C21 C20 121.81(15) . . ?
C16 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
O2 C22 H22A 109.5 . . ?
O2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C24 119.34(13) . . ?
C28 C23 C3 119.26(12) . . ?
C24 C23 C3 121.39(13) . . ?
C25 C24 C23 121.08(13) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
O3 C25 C24 124.99(13) . . ?
O3 C25 C26 115.34(13) . . ?
C24 C25 C26 119.67(13) . . ?
O4 C26 C27 125.22(13) . . ?
O4 C26 C25 114.92(13) . . ?
C27 C26 C25 119.86(13) . . ?
C26 C27 C28 121.12(13) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C23 C28 C27 118.92(12) . . ?
C23 C28 C6 119.19(12) . . ?
C27 C28 C6 121.90(12) . . ?
O3 C29 H29A 109.5 . . ?
O3 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O3 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O4 C30 H30A 109.5 . . ?
O4 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O4 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O5 C31 C32 107.2(2) . . ?
O5 C31 H31A 110.3 . . ?
C32 C31 H31A 110.3 . . ?
O5 C31 H31B 110.3 . . ?
C32 C31 H31B 110.3 . . ?
H31A C31 H31B 108.5 . . ?
C31 C32 C33 100.7(2) . . ?
C31 C32 H32A 111.6 . . ?
C33 C32 H32A 111.6 . . ?
C31 C32 H32B 111.6 . . ?
C33 C32 H32B 111.6 . . ?
H32A C32 H32B 109.4 . . ?
C34 C33 C32 103.1(2) . . ?
C34 C33 H33A 111.2 . . ?
C32 C33 H33A 111.2 . . ?
C34 C33 H33B 111.2 . . ?
C32 C33 H33B 111.2 . . ?
H33A C33 H33B 109.1 . . ?
O5 C34 C33 108.6(3) . . ?
O5 C34 H34A 110.0 . . ?
C33 C34 H34A 110.0 . . ?
O5 C34 H34B 110.0 . . ?
C33 C34 H34B 110.0 . . ?
H34A C34 H34B 108.4 . . ?

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
C4 S1 C1 C2 -0.53(12) . . . . ?
C4 S1 C1 C9 176.62(13) . . . . ?
C9 C1 C2 C3 -175.79(15) . . . . ?
S1 C1 C2 C3 1.15(17) . . . . ?
C1 C2 C3 C4 -1.34(19) . . . . ?
C1 C2 C3 C23 174.93(14) . . . . ?
C2 C3 C4 C5 178.05(13) . . . . ?
C23 C3 C4 C5 1.5(2) . . . . ?
C2 C3 C4 S1 0.91(16) . . . . ?
C23 C3 C4 S1 -175.66(11) . . . . ?
C1 S1 C4 C3 -0.24(12) . . . . ?
C1 S1 C4 C5 -177.10(14) . . . . ?
C3 C4 C5 C6 -1.8(2) . . . . ?
S1 C4 C5 C6 174.86(11) . . . . ?
C3 C4 C5 S2 179.92(11) . . . . ?
S1 C4 C5 S2 -3.4(2) . . . . ?
C8 S2 C5 C6 -1.09(11) . . . . ?
C8 S2 C5 C4 177.33(14) . . . . ?
C4 C5 C6 C7 -177.77(13) . . . . ?
S2 C5 C6 C7 0.78(16) . . . . ?
C4 C5 C6 C28 1.0(2) . . . . ?
S2 C5 C6 C28 179.57(11) . . . . ?
C5 C6 C7 C8 0.08(18) . . . . ?
C28 C6 C7 C8 -178.59(14) . . . . ?
C6 C7 C8 C16 179.66(14) . . . . ?
C6 C7 C8 S2 -0.89(16) . . . . ?
C5 S2 C8 C7 1.13(12) . . . . ?
C5 S2 C8 C16 -179.38(12) . . . . ?
C2 C1 C9 C10 177.95(17) . . . . ?
S1 C1 C9 C10 1.3(2) . . . . ?
C2 C1 C9 C14 0.5(3) . . . . ?
S1 C1 C9 C14 -176.18(13) . . . . ?
C14 C9 C10 C11 1.7(3) . . . . ?
C1 C9 C10 C11 -175.82(18) . . . . ?
C9 C10 C11 C12 0.2(3) . . . . ?
C15 O1 C12 C11 -1.8(3) . . . . ?
C15 O1 C12 C13 176.70(17) . . . . ?
C10 C11 C12 O1 176.40(18) . . . . ?
C10 C11 C12 C13 -2.0(3) . . . . ?
O1 C12 C13 C14 -176.74(17) . . . . ?
C11 C12 C13 C14 1.8(3) . . . . ?
C12 C13 C14 C9 0.2(3) . . . . ?
C10 C9 C14 C13 -1.9(3) . . . . ?
C1 C9 C14 C13 175.66(17) . . . . ?
C7 C8 C16 C21 -172.88(16) . . . . ?
S2 C8 C16 C21 7.7(2) . . . . ?
C7 C8 C16 C17 6.3(2) . . . . ?
S2 C8 C16 C17 -173.08(12) . . . . ?
C21 C16 C17 C18 -2.7(3) . . . . ?
C8 C16 C17 C18 178.07(16) . . . . ?
C16 C17 C18 C19 0.1(3) . . . . ?
C22 O2 C19 C20 -3.3(3) . . . . ?
C22 O2 C19 C18 177.28(16) . . . . ?
C17 C18 C19 O2 -178.19(17) . . . . ?
C17 C18 C19 C20 2.4(3) . . . . ?
O2 C19 C20 C21 178.48(17) . . . . ?
C18 C19 C20 C21 -2.1(3) . . . . ?
C17 C16 C21 C20 2.9(3) . . . . ?
C8 C16 C21 C20 -177.85(16) . . . . ?
C19 C20 C21 C16 -0.5(3) . . . . ?
C4 C3 C23 C28 -0.4(2) . . . . ?
C2 C3 C23 C28 -176.40(14) . . . . ?
C4 C3 C23 C24 178.07(13) . . . . ?
C2 C3 C23 C24 2.1(2) . . . . ?
C28 C23 C24 C25 -0.7(2) . . . . ?
C3 C23 C24 C25 -179.17(13) . . . . ?
C29 O3 C25 C24 -2.2(2) . . . . ?
C29 O3 C25 C26 177.73(13) . . . . ?
C23 C24 C25 O3 179.29(13) . . . . ?
C23 C24 C25 C26 -0.6(2) . . . . ?
C30 O4 C26 C27 0.2(2) . . . . ?
C30 O4 C26 C25 -179.65(14) . . . . ?
O3 C25 C26 O4 1.23(19) . . . . ?
C24 C25 C26 O4 -178.84(13) . . . . ?
O3 C25 C26 C27 -178.64(13) . . . . ?
C24 C25 C26 C27 1.3(2) . . . . ?
O4 C26 C27 C28 179.51(14) . . . . ?
C25 C26 C27 C28 -0.6(2) . . . . ?
C24 C23 C28 C27 1.3(2) . . . . ?
C3 C23 C28 C27 179.83(13) . . . . ?
C24 C23 C28 C6 -178.86(13) . . . . ?
C3 C23 C28 C6 -0.31(19) . . . . ?
C26 C27 C28 C23 -0.6(2) . . . . ?
C26 C27 C28 C6 179.51(13) . . . . ?
C5 C6 C28 C23 0.0(2) . . . . ?
C7 C6 C28 C23 178.59(14) . . . . ?
C5 C6 C28 C27 179.87(13) . . . . ?
C7 C6 C28 C27 -1.6(2) . . . . ?
C34 O5 C31 C32 24.9(3) . . . . ?
O5 C31 C32 C33 -34.4(3) . . . . ?
C31 C32 C33 C34 30.3(3) . . . . ?
C31 O5 C34 C33 -4.1(4) . . . . ?
C32 C33 C34 O5 -17.5(4) . . . . ?

_refine_diff_density_max         0.339
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.046

####################################################################### 
# 
# 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_EA_1_88_0m
_database_code_depnum_ccdc_archive 'CCDC 2361479'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2024-06-10 deposited with the CCDC.	2024-07-26 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         ?
_chemical_formula_sum            'C30 H18 F6 O2 S2'
_chemical_formula_weight         588.56

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'
F F 0.0171 0.0103 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.861(5)
_cell_length_b                   8.2438(16)
_cell_length_c                   18.565(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.359(7)
_cell_angle_gamma                90
_cell_volume                     2545.8(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3138
_cell_measurement_theta_min      2.4500
_cell_measurement_theta_max      27.5912

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.282
_shelx_estimated_absorpt_T_min   0.918
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4765
_exptl_absorpt_correction_T_max  0.5633
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device       'three circle diffractometer'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest'
_diffrn_detector_type            
'PhotonII charge-integrating pixel array (CPAD)'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_reflns_number            36606
_diffrn_reflns_av_unetI/netI     0.0903
_diffrn_reflns_av_R_equivalents  0.1603
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.356
_diffrn_reflns_theta_max         28.328
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6296
_reflns_number_gt                3717
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Apex4 v2022.1-1 (Bruker, 2022)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2020)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2020)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015b)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015a, 2018), 
SHELXLE Rev1385 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
Both CF3 groups were refined as rotationally disordered. The four 
disordered moieties were restrained to have similar geometries. 
Uij components of ADPs for disordered atoms closer to each other than 
2.0 Angstrom were restrained to be similar. Subject to these conditions 
the occupancy ratio refined to 0.816(4) to 0.184(4) and 0.659(15) to 
0.341(15). 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0530P)²+1.3563P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         6296
_refine_ls_number_parameters     437
_refine_ls_number_restraints     258
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1400
_refine_ls_wR_factor_gt          0.1137
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.032
_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_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 0.58955(4) 0.38464(9) 0.44746(4) 0.02323(17) Uani 1 1 d . . . . .
S2 S 0.55736(4) 0.28484(9) 0.61633(4) 0.02242(16) Uani 1 1 d . . . . .
O1 O 0.20625(12) -0.0567(2) 0.23314(11) 0.0249(4) Uani 1 1 d . . . . .
O2 O 0.18523(12) -0.1502(2) 0.35755(12) 0.0267(5) Uani 1 1 d . . . . .
C1 C 0.58989(17) 0.4463(3) 0.29966(17) 0.0231(6) Uani 1 1 d . . . . .
C2 C 0.47763(16) 0.2879(3) 0.32187(16) 0.0218(6) Uani 1 1 d . . . . .
H2 H 0.446460 0.270198 0.268797 0.026 Uiso 1 1 calc R U . . .
C3 C 0.45494(15) 0.2291(3) 0.38352(15) 0.0191(5) Uani 1 1 d . . . . .
C4 C 0.51007(16) 0.2759(3) 0.45555(15) 0.0207(6) Uani 1 1 d . . . . .
C5 C 0.49734(16) 0.2326(3) 0.52334(16) 0.0205(6) Uani 1 1 d . . . . .
C6 C 0.43086(16) 0.1399(3) 0.52077(16) 0.0212(6) Uani 1 1 d . . . . .
C7 C 0.43064(17) 0.1121(3) 0.59686(16) 0.0225(6) Uani 1 1 d . . . . .
H7 H 0.390276 0.051058 0.606735 0.027 Uiso 1 1 calc R U . . .
C8 C 0.49461(16) 0.1823(3) 0.65410(16) 0.0216(6) Uani 1 1 d . . . . .
C9 C 0.38607(15) 0.1322(3) 0.37863(15) 0.0192(5) Uani 1 1 d . . . . .
C10 C 0.33010(16) 0.0833(3) 0.30633(16) 0.0197(6) Uani 1 1 d . . . . .
H10 H 0.338286 0.114097 0.260432 0.024 Uiso 1 1 calc R U . . .
C11 C 0.26416(16) -0.0077(3) 0.30096(16) 0.0200(6) Uani 1 1 d . . . . .
C12 C 0.25254(16) -0.0561(3) 0.36998(17) 0.0211(6) Uani 1 1 d . . . . .
C13 C 0.30569(16) -0.0088(3) 0.44046(16) 0.0215(6) Uani 1 1 d . . . . .
H13 H 0.296902 -0.040302 0.485967 0.026 Uiso 1 1 calc R U . . .
C14 C 0.37392(16) 0.0868(3) 0.44690(16) 0.0198(6) Uani 1 1 d . . . . .
C15 C 0.22256(18) -0.0256(4) 0.16449(16) 0.0272(6) Uani 1 1 d . . . . .
H15A H 0.178300 -0.067372 0.119510 0.041 Uiso 1 1 calc R U . . .
H15B H 0.272723 -0.079543 0.168217 0.041 Uiso 1 1 calc R U . . .
H15C H 0.227845 0.091596 0.158716 0.041 Uiso 1 1 calc R U . . .
C16 C 0.17406(19) -0.2115(4) 0.42477(18) 0.0343(7) Uani 1 1 d . . . . .
H16A H 0.165432 -0.120955 0.455051 0.051 Uiso 1 1 calc R U . . .
H16B H 0.221943 -0.272374 0.456248 0.051 Uiso 1 1 calc R U . . .
H16C H 0.127135 -0.283382 0.409211 0.051 Uiso 1 1 calc R U . . .
C17 C 0.54848(16) 0.3722(3) 0.34665(16) 0.0225(6) Uani 1 1 d . . . . .
C18 C 0.5625(2) 0.4188(4) 0.22054(19) 0.0359(8) Uani 1 1 d . . . . .
H18 H 0.515125 0.356406 0.196870 0.043 Uiso 1 1 calc R U . . .
C19 C 0.6027(2) 0.4805(4) 0.17535(19) 0.0392(8) Uani 1 1 d . . . . .
H19 H 0.583022 0.460486 0.121254 0.047 Uiso 1 1 calc R U . . .
C20 C 0.6718(2) 0.5717(4) 0.2095(2) 0.0351(8) Uani 1 1 d . . . . .
C21 C 0.6988(2) 0.6048(4) 0.2877(2) 0.0369(8) Uani 1 1 d . . . . .
H21 H 0.745314 0.669927 0.310939 0.044 Uiso 1 1 calc R U . . .
C22 C 0.65778(19) 0.5425(4) 0.33190(18) 0.0309(7) Uani 1 1 d . . . . .
H22 H 0.676490 0.566185 0.385646 0.037 Uiso 1 1 calc R U . . .
C24 C 0.51694(17) 0.1784(3) 0.73813(16) 0.0231(6) Uani 1 1 d . . . . .
C25 C 0.4767(2) 0.0783(4) 0.77265(19) 0.0372(8) Uani 1 1 d . . . . .
H25 H 0.433259 0.013044 0.741142 0.045 Uiso 1 1 calc R U . . .
C26 C 0.4993(2) 0.0727(5) 0.8525(2) 0.0462(10) Uani 1 1 d . . . . .
H26 H 0.471745 0.003477 0.875423 0.055 Uiso 1 1 calc R U . . .
C27 C 0.5625(2) 0.1687(4) 0.89876(17) 0.0346(8) Uani 1 1 d . . . . .
C28 C 0.60252(19) 0.2683(4) 0.86538(18) 0.0312(7) Uani 1 1 d . . . . .
H28 H 0.645958 0.333424 0.896991 0.037 Uiso 1 1 calc R U . . .
C29 C 0.57953(18) 0.2736(4) 0.78589(17) 0.0297(7) Uani 1 1 d . . . . .
H29 H 0.607114 0.343837 0.763380 0.036 Uiso 1 1 calc R U . . .
C23 C 0.7183(4) 0.6286(7) 0.1608(3) 0.0533(12) Uani 0.816(4) 1 d D U P A 1
F1 F 0.7272(2) 0.5164(4) 0.1136(2) 0.0735(11) Uani 0.816(4) 1 d D U P A 1
F2 F 0.6856(2) 0.7552(5) 0.1182(2) 0.0794(12) Uani 0.816(4) 1 d D U P A 1
F3 F 0.79452(19) 0.6741(5) 0.2040(2) 0.0619(9) Uani 0.816(4) 1 d D U P A 1
C23B C 0.7045(14) 0.651(3) 0.1602(13) 0.070(3) Uani 0.184(4) 1 d D U P A 2
F1B F 0.6631(9) 0.634(2) 0.0835(8) 0.072(3) Uani 0.184(4) 1 d D U P A 2
F2B F 0.7065(10) 0.8142(18) 0.1650(10) 0.071(3) Uani 0.184(4) 1 d D U P A 2
F3B F 0.7804(11) 0.602(2) 0.1763(11) 0.077(3) Uani 0.184(4) 1 d D U P A 2
C30 C 0.5896(6) 0.1599(12) 0.9848(7) 0.0542(16) Uani 0.659(15) 1 d D U P B 1
F4 F 0.5877(5) 0.0068(8) 1.0108(4) 0.0599(15) Uani 0.659(15) 1 d D U P B 1
F5 F 0.5433(6) 0.2420(10) 1.0134(5) 0.0754(18) Uani 0.659(15) 1 d D U P B 1
F6 F 0.6651(4) 0.2141(12) 1.0213(3) 0.0775(19) Uani 0.659(15) 1 d D U P B 1
C30B C 0.5842(11) 0.172(2) 0.9863(15) 0.062(3) Uani 0.341(15) 1 d D U P B 2
F4B F 0.5178(8) 0.207(2) 1.0027(8) 0.065(2) Uani 0.341(15) 1 d D U P B 2
F5B F 0.6356(9) 0.2899(18) 1.0206(6) 0.070(2) Uani 0.341(15) 1 d D U P B 2
F6B F 0.6160(9) 0.0313(19) 1.0176(9) 0.072(3) Uani 0.341(15) 1 d D U P B 2


_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 1.731(3) . ?
S1 C17 1.747(3) . ?
S2 C5 1.723(3) . ?
S2 C8 1.742(3) . ?
O1 C11 1.367(3) . ?
O1 C15 1.430(3) . ?
O2 C12 1.378(3) . ?
O2 C16 1.426(4) . ?
C1 C18 1.387(4) . ?
C1 C22 1.389(4) . ?
C1 C17 1.467(4) . ?
C2 C17 1.368(4) . ?
C2 C3 1.431(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.396(4) . ?
C3 C9 1.441(4) . ?
C4 C5 1.404(4) . ?
C5 C6 1.398(4) . ?
C6 C7 1.433(4) . ?
C6 C14 1.446(4) . ?
C7 C8 1.373(4) . ?
C7 H7 0.9500 . ?
C8 C24 1.463(4) . ?
C9 C10 1.409(4) . ?
C9 C14 1.412(4) . ?
C10 C11 1.369(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.427(4) . ?
C12 C13 1.364(4) . ?
C13 C14 1.419(4) . ?
C13 H13 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 C19 1.385(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.379(5) . ?
C20 C23B 1.41(3) . ?
C20 C23 1.508(7) . ?
C21 C22 1.384(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C24 C29 1.389(4) . ?
C24 C25 1.394(4) . ?
C25 C26 1.388(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.376(4) . ?
C27 C30 1.493(13) . ?
C27 C30B 1.53(3) . ?
C28 C29 1.381(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C23 F2 1.311(6) . ?
C23 F1 1.322(6) . ?
C23 F3 1.357(6) . ?
C23B F3B 1.339(17) . ?
C23B F2B 1.344(17) . ?
C23B F1B 1.353(17) . ?
C30 F5 1.320(10) . ?
C30 F6 1.346(9) . ?
C30 F4 1.356(9) . ?
C30B F5B 1.327(16) . ?
C30B F6B 1.331(16) . ?
C30B F4B 1.357(16) . ?

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 C17 91.44(13) . . ?
C5 S2 C8 91.44(14) . . ?
C11 O1 C15 115.9(2) . . ?
C12 O2 C16 116.4(2) . . ?
C18 C1 C22 117.7(3) . . ?
C18 C1 C17 120.1(3) . . ?
C22 C1 C17 122.1(3) . . ?
C17 C2 C3 113.6(2) . . ?
C17 C2 H2 123.2 . . ?
C3 C2 H2 123.2 . . ?
C4 C3 C2 111.5(2) . . ?
C4 C3 C9 120.1(2) . . ?
C2 C3 C9 128.4(2) . . ?
C3 C4 C5 120.0(3) . . ?
C3 C4 S1 112.0(2) . . ?
C5 C4 S1 128.0(2) . . ?
C6 C5 C4 121.4(3) . . ?
C6 C5 S2 112.4(2) . . ?
C4 C5 S2 126.1(2) . . ?
C5 C6 C7 111.2(2) . . ?
C5 C6 C14 119.5(3) . . ?
C7 C6 C14 129.3(3) . . ?
C8 C7 C6 113.3(3) . . ?
C8 C7 H7 123.4 . . ?
C6 C7 H7 123.4 . . ?
C7 C8 C24 130.0(3) . . ?
C7 C8 S2 111.7(2) . . ?
C24 C8 S2 118.3(2) . . ?
C10 C9 C14 119.4(2) . . ?
C10 C9 C3 120.8(2) . . ?
C14 C9 C3 119.8(2) . . ?
C11 C10 C9 121.3(3) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
O1 C11 C10 124.8(3) . . ?
O1 C11 C12 115.8(2) . . ?
C10 C11 C12 119.4(2) . . ?
C13 C12 O2 125.6(3) . . ?
C13 C12 C11 120.2(3) . . ?
O2 C12 C11 114.2(2) . . ?
C12 C13 C14 121.0(3) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C9 C14 C13 118.7(2) . . ?
C9 C14 C6 119.1(2) . . ?
C13 C14 C6 122.3(3) . . ?
O1 C15 H15A 109.5 . . ?
O1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 C16 H16A 109.5 . . ?
O2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C2 C17 C1 128.1(3) . . ?
C2 C17 S1 111.5(2) . . ?
C1 C17 S1 120.5(2) . . ?
C19 C18 C1 121.4(3) . . ?
C19 C18 H18 119.3 . . ?
C1 C18 H18 119.3 . . ?
C18 C19 C20 119.6(3) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C21 C20 C19 120.1(3) . . ?
C21 C20 C23B 121.3(9) . . ?
C19 C20 C23B 117.7(9) . . ?
C21 C20 C23 120.7(4) . . ?
C19 C20 C23 119.2(4) . . ?
C20 C21 C22 119.5(3) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C21 C22 C1 121.6(3) . . ?
C21 C22 H22 119.2 . . ?
C1 C22 H22 119.2 . . ?
C29 C24 C25 118.1(3) . . ?
C29 C24 C8 120.8(3) . . ?
C25 C24 C8 121.2(3) . . ?
C26 C25 C24 120.8(3) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 119.8(3) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C26 120.0(3) . . ?
C28 C27 C30 119.5(5) . . ?
C26 C27 C30 120.5(5) . . ?
C28 C27 C30B 119.7(8) . . ?
C26 C27 C30B 120.2(8) . . ?
C27 C28 C29 119.9(3) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C24 121.4(3) . . ?
C28 C29 H29 119.3 . . ?
C24 C29 H29 119.3 . . ?
F2 C23 F1 107.0(5) . . ?
F2 C23 F3 105.5(5) . . ?
F1 C23 F3 104.3(5) . . ?
F2 C23 C20 112.8(5) . . ?
F1 C23 C20 113.9(4) . . ?
F3 C23 C20 112.6(4) . . ?
F3B C23B F2B 106.7(19) . . ?
F3B C23B F1B 109(2) . . ?
F2B C23B F1B 99.7(17) . . ?
F3B C23B C20 109.8(17) . . ?
F2B C23B C20 115.4(18) . . ?
F1B C23B C20 115.7(17) . . ?
F5 C30 F6 106.7(8) . . ?
F5 C30 F4 103.5(9) . . ?
F6 C30 F4 106.3(8) . . ?
F5 C30 C27 113.4(8) . . ?
F6 C30 C27 113.4(8) . . ?
F4 C30 C27 112.7(7) . . ?
F5B C30B F6B 108.5(16) . . ?
F5B C30B F4B 104.5(14) . . ?
F6B C30B F4B 110.7(19) . . ?
F5B C30B C27 112.8(16) . . ?
F6B C30B C27 110.5(15) . . ?
F4B C30B C27 109.8(14) . . ?

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
C17 C2 C3 C4 1.7(3) . . . . ?
C17 C2 C3 C9 -177.8(3) . . . . ?
C2 C3 C4 C5 178.7(2) . . . . ?
C9 C3 C4 C5 -1.8(4) . . . . ?
C2 C3 C4 S1 -1.8(3) . . . . ?
C9 C3 C4 S1 177.7(2) . . . . ?
C17 S1 C4 C3 1.2(2) . . . . ?
C17 S1 C4 C5 -179.4(3) . . . . ?
C3 C4 C5 C6 1.2(4) . . . . ?
S1 C4 C5 C6 -178.2(2) . . . . ?
C3 C4 C5 S2 -178.0(2) . . . . ?
S1 C4 C5 S2 2.6(4) . . . . ?
C8 S2 C5 C6 0.3(2) . . . . ?
C8 S2 C5 C4 179.6(3) . . . . ?
C4 C5 C6 C7 -179.7(2) . . . . ?
S2 C5 C6 C7 -0.4(3) . . . . ?
C4 C5 C6 C14 0.2(4) . . . . ?
S2 C5 C6 C14 179.6(2) . . . . ?
C5 C6 C7 C8 0.3(3) . . . . ?
C14 C6 C7 C8 -179.6(3) . . . . ?
C6 C7 C8 C24 -178.2(3) . . . . ?
C6 C7 C8 S2 -0.1(3) . . . . ?
C5 S2 C8 C7 -0.1(2) . . . . ?
C5 S2 C8 C24 178.2(2) . . . . ?
C4 C3 C9 C10 -179.7(2) . . . . ?
C2 C3 C9 C10 -0.2(4) . . . . ?
C4 C3 C9 C14 0.9(4) . . . . ?
C2 C3 C9 C14 -179.6(3) . . . . ?
C14 C9 C10 C11 -0.1(4) . . . . ?
C3 C9 C10 C11 -179.5(2) . . . . ?
C15 O1 C11 C10 7.9(4) . . . . ?
C15 O1 C11 C12 -172.7(2) . . . . ?
C9 C10 C11 O1 178.4(2) . . . . ?
C9 C10 C11 C12 -1.0(4) . . . . ?
C16 O2 C12 C13 -4.5(4) . . . . ?
C16 O2 C12 C11 175.6(3) . . . . ?
O1 C11 C12 C13 -177.9(2) . . . . ?
C10 C11 C12 C13 1.5(4) . . . . ?
O1 C11 C12 O2 2.0(3) . . . . ?
C10 C11 C12 O2 -178.6(2) . . . . ?
O2 C12 C13 C14 179.2(2) . . . . ?
C11 C12 C13 C14 -1.0(4) . . . . ?
C10 C9 C14 C13 0.7(4) . . . . ?
C3 C9 C14 C13 -179.9(2) . . . . ?
C10 C9 C14 C6 -178.9(2) . . . . ?
C3 C9 C14 C6 0.5(4) . . . . ?
C12 C13 C14 C9 -0.1(4) . . . . ?
C12 C13 C14 C6 179.4(3) . . . . ?
C5 C6 C14 C9 -1.1(4) . . . . ?
C7 C6 C14 C9 178.8(3) . . . . ?
C5 C6 C14 C13 179.4(2) . . . . ?
C7 C6 C14 C13 -0.7(4) . . . . ?
C3 C2 C17 C1 178.9(3) . . . . ?
C3 C2 C17 S1 -0.8(3) . . . . ?
C18 C1 C17 C2 -7.7(5) . . . . ?
C22 C1 C17 C2 173.5(3) . . . . ?
C18 C1 C17 S1 171.9(2) . . . . ?
C22 C1 C17 S1 -6.9(4) . . . . ?
C4 S1 C17 C2 -0.2(2) . . . . ?
C4 S1 C17 C1 -179.9(2) . . . . ?
C22 C1 C18 C19 2.1(5) . . . . ?
C17 C1 C18 C19 -176.7(3) . . . . ?
C1 C18 C19 C20 0.0(6) . . . . ?
C18 C19 C20 C21 -2.0(6) . . . . ?
C18 C19 C20 C23B -171.2(10) . . . . ?
C18 C19 C20 C23 175.8(4) . . . . ?
C19 C20 C21 C22 1.8(5) . . . . ?
C23B C20 C21 C22 170.7(11) . . . . ?
C23 C20 C21 C22 -175.9(4) . . . . ?
C20 C21 C22 C1 0.3(5) . . . . ?
C18 C1 C22 C21 -2.3(5) . . . . ?
C17 C1 C22 C21 176.5(3) . . . . ?
C7 C8 C24 C29 -172.6(3) . . . . ?
S2 C8 C24 C29 9.5(4) . . . . ?
C7 C8 C24 C25 8.0(5) . . . . ?
S2 C8 C24 C25 -169.9(3) . . . . ?
C29 C24 C25 C26 -0.8(5) . . . . ?
C8 C24 C25 C26 178.6(3) . . . . ?
C24 C25 C26 C27 0.4(6) . . . . ?
C25 C26 C27 C28 -0.3(6) . . . . ?
C25 C26 C27 C30 -177.8(6) . . . . ?
C25 C26 C27 C30B 175.8(8) . . . . ?
C26 C27 C28 C29 0.5(5) . . . . ?
C30 C27 C28 C29 178.0(5) . . . . ?
C30B C27 C28 C29 -175.7(8) . . . . ?
C27 C28 C29 C24 -0.8(5) . . . . ?
C25 C24 C29 C28 1.0(5) . . . . ?
C8 C24 C29 C28 -178.5(3) . . . . ?
C21 C20 C23 F2 -103.7(5) . . . . ?
C19 C20 C23 F2 78.5(6) . . . . ?
C21 C20 C23 F1 134.1(5) . . . . ?
C19 C20 C23 F1 -43.7(6) . . . . ?
C21 C20 C23 F3 15.6(7) . . . . ?
C19 C20 C23 F3 -162.2(4) . . . . ?
C21 C20 C23B F3B 68.9(18) . . . . ?
C19 C20 C23B F3B -121.9(14) . . . . ?
C21 C20 C23B F2B -52(2) . . . . ?
C19 C20 C23B F2B 117.5(15) . . . . ?
C21 C20 C23B F1B -167.4(12) . . . . ?
C19 C20 C23B F1B 2(2) . . . . ?
C28 C27 C30 F5 103.3(8) . . . . ?
C26 C27 C30 F5 -79.2(9) . . . . ?
C28 C27 C30 F6 -18.7(10) . . . . ?
C26 C27 C30 F6 158.8(7) . . . . ?
C28 C27 C30 F4 -139.5(7) . . . . ?
C26 C27 C30 F4 38.0(11) . . . . ?
C28 C27 C30B F5B 7.4(17) . . . . ?
C26 C27 C30B F5B -168.7(11) . . . . ?
C28 C27 C30B F6B -114.3(13) . . . . ?
C26 C27 C30B F6B 69.6(16) . . . . ?
C28 C27 C30B F4B 123.4(13) . . . . ?
C26 C27 C30B F4B -52.7(16) . . . . ?

_refine_diff_density_max         0.416
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.075

####################################################################### 
# 
# 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_ea_2_37_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2361480'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2024-06-10 deposited with the CCDC.	2024-07-26 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         ?
_chemical_formula_sum            'C38 H40 O2 S2'
_chemical_formula_weight         592.82

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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   41.918(3)
_cell_length_b                   26.6997(19)
_cell_length_c                   15.3487(11)
_cell_angle_alpha                90
_cell_angle_beta                 104.041(2)
_cell_angle_gamma                90
_cell_volume                     16665(2)
_cell_formula_units_Z            16
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9188
_cell_measurement_theta_min      2.3882
_cell_measurement_theta_max      28.3910

_exptl_crystal_description       blade
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.945
_exptl_crystal_F_000             5056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.153
_shelx_estimated_absorpt_T_min   0.953
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5720
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device       'three circle diffractometer'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest'
_diffrn_detector_type            
'PhotonII charge-integrating pixel array (CPAD)'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_reflns_number            54446
_diffrn_reflns_av_unetI/netI     0.0836
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.927
_diffrn_reflns_theta_max         28.487
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             20701
_reflns_number_gt                11948
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Apex4 v2022.1-1 (Bruker, 2022)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2020)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2020)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015b)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015a, 2018), 
SHELXLE Rev1460 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;    
The structure contains additional 4908 Ang3 of solvent accessible 
voids (ca. 30% of the cell volume). Fragments could be identified as 
partially occupied chloroform, disordered with other highly disordered 
solvate molecules that could bot be recognized. The structure factors 
were instead augmented via reverse Fourier transform methods using the 
SQUEEZE routine (P. van der Sluis & A.L. Spek (1990). Acta Cryst. A46, 
194-201) as implemented in the program Platon. The resultant FAB file 
containing the structure factor contribution from the electron content 
of the void space was used in together with the original hkl file in 
the further refinement. (The FAB file with details of the Squeeze 
results is appended to this cif file). The Squeeze procedure corrected 
for 948 electrons within the solvent accessible voids.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1338P)²+14.9104P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         20701
_refine_ls_number_parameters     857
_refine_ls_number_restraints     340
_refine_ls_R_factor_all          0.1257
_refine_ls_R_factor_gt           0.0774
_refine_ls_wR_factor_ref         0.2622
_refine_ls_wR_factor_gt          0.2225
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.032
_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_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_1 S 0.73751(2) 0.61642(2) 0.44318(4) 0.03303(16) Uani 1 1 d . . . . .
S2_1 S 0.73500(2) 0.38444(2) 0.43689(5) 0.03333(17) Uani 1 1 d . . . . .
O1_1 O 0.62187(5) 0.55187(6) 0.22137(13) 0.0374(4) Uani 1 1 d . . . . .
O2_1 O 0.62199(5) 0.45438(6) 0.21698(12) 0.0358(4) Uani 1 1 d . . . . .
C1_1 C 0.77589(7) 0.60855(9) 0.51686(18) 0.0338(6) Uani 1 1 d . . . . .
C2_1 C 0.78350(7) 0.55892(9) 0.52923(18) 0.0354(6) Uani 1 1 d . . . . .
H2_1 H 0.803464 0.547147 0.567224 0.043 Uiso 1 1 calc R U . . .
C3_1 C 0.75880(7) 0.52671(9) 0.48005(17) 0.0319(5) Uani 1 1 d . . . . .
C4_1 C 0.73187(7) 0.55222(9) 0.42945(17) 0.0311(5) Uani 1 1 d . . . . .
C5_1 C 0.70340(6) 0.52808(9) 0.37621(17) 0.0305(5) Uani 1 1 d . . . . .
C6_1 C 0.67592(7) 0.55419(9) 0.32455(17) 0.0328(5) Uani 1 1 d . . . . .
H6_1 H 0.675842 0.589762 0.325798 0.039 Uiso 1 1 calc R U . . .
C7_1 C 0.64938(6) 0.52943(9) 0.27274(17) 0.0318(5) Uani 1 1 d . . . . .
C8_1 C 0.64938(7) 0.47576(9) 0.27066(17) 0.0320(5) Uani 1 1 d . . . . .
C9_1 C 0.67563(7) 0.44991(9) 0.31994(17) 0.0319(5) Uani 1 1 d . . . . .
H9_1 H 0.675438 0.414349 0.317914 0.038 Uiso 1 1 calc R U . . .
C10_1 C 0.70321(6) 0.47492(9) 0.37417(17) 0.0302(5) Uani 1 1 d . . . . .
C11_1 C 0.73085(7) 0.44896(9) 0.42628(17) 0.0309(5) Uani 1 1 d . . . . .
C12_1 C 0.75846(7) 0.47289(9) 0.47784(18) 0.0329(6) Uani 1 1 d . . . . .
C13_1 C 0.78277(7) 0.43875(9) 0.52356(19) 0.0369(6) Uani 1 1 d . . . . .
H13_1 H 0.803260 0.449105 0.560805 0.044 Uiso 1 1 calc R U . . .
C14_1 C 0.77397(7) 0.38955(10) 0.50901(19) 0.0356(6) Uani 1 1 d . . . . .
C15_1 C 0.79540(7) 0.65177(9) 0.55819(18) 0.0355(6) Uani 1 1 d . . . . .
C16_1 C 0.78493(8) 0.70050(10) 0.5392(2) 0.0442(7) Uani 1 1 d . . . . .
H16_1 H 0.764900 0.706563 0.495833 0.053 Uiso 1 1 calc R U . . .
C17_1 C 0.80299(8) 0.74056(11) 0.5819(2) 0.0497(8) Uani 1 1 d . . . . .
H17_1 H 0.794932 0.773547 0.567378 0.060 Uiso 1 1 calc R U . . .
C18_1 C 0.83232(8) 0.73420(11) 0.6448(2) 0.0464(7) Uani 1 1 d . . . . .
C19_1 C 0.84343(9) 0.68569(12) 0.6628(2) 0.0559(9) Uani 1 1 d . . . . .
H19_1 H 0.863913 0.680099 0.704502 0.067 Uiso 1 1 calc R U . . .
C20_1 C 0.82534(8) 0.64482(11) 0.6213(2) 0.0529(8) Uani 1 1 d . . . . .
H20_1 H 0.833398 0.611858 0.636063 0.063 Uiso 1 1 calc R U . . .
C21_1 C 0.85113(9) 0.77789(13) 0.6928(2) 0.0584(9) Uani 1 1 d . . . . .
H21A_1 H 0.847100 0.807417 0.653742 0.088 Uiso 1 1 calc R U . . .
H21B_1 H 0.874682 0.770105 0.708324 0.088 Uiso 1 1 calc R U . . .
H21C_1 H 0.843922 0.784742 0.747784 0.088 Uiso 1 1 calc R U . . .
C22_1 C 0.79208(7) 0.34498(9) 0.54926(18) 0.0374(6) Uani 1 1 d . . . . .
C23_1 C 0.82600(8) 0.34606(11) 0.5802(2) 0.0498(8) Uani 1 1 d . . . . .
H23_1 H 0.837764 0.375239 0.571223 0.060 Uiso 1 1 calc R U . . .
C24_1 C 0.84299(8) 0.30522(12) 0.6242(2) 0.0538(8) Uani 1 1 d . . . . .
H24_1 H 0.866227 0.307016 0.645093 0.065 Uiso 1 1 calc R U . . .
C25_1 C 0.82675(8) 0.26154(11) 0.6383(2) 0.0455(7) Uani 1 1 d . . . . .
C26_1 C 0.79296(8) 0.26021(10) 0.60486(18) 0.0411(7) Uani 1 1 d . . . . .
H26_1 H 0.781297 0.230569 0.611878 0.049 Uiso 1 1 calc R U . . .
C27_1 C 0.77575(8) 0.30101(10) 0.56147(19) 0.0394(6) Uani 1 1 d . . . . .
H27_1 H 0.752550 0.299016 0.539773 0.047 Uiso 1 1 calc R U . . .
C28_1 C 0.84490(10) 0.21736(12) 0.6879(2) 0.0593(9) Uani 1 1 d . . . . .
H28A_1 H 0.838716 0.186936 0.652000 0.089 Uiso 1 1 calc R U . . .
H28B_1 H 0.839138 0.213562 0.745686 0.089 Uiso 1 1 calc R U . . .
H28C_1 H 0.868636 0.222816 0.698122 0.089 Uiso 1 1 calc R U . . .
C29_1 C 0.62073(7) 0.60557(10) 0.2283(2) 0.0392(6) Uani 1 1 d D . . . .
H29A_1 H 0.640476 0.620579 0.214125 0.047 Uiso 1 1 calc R U . . .
H29B_1 H 0.620287 0.615361 0.290203 0.047 Uiso 1 1 calc R U . . .
C30_1 C 0.59012(7) 0.62401(10) 0.1628(2) 0.0442(7) Uani 1 1 d D . . . .
H30A_1 H 0.590171 0.610860 0.102489 0.053 Uiso 1 1 calc R U . . .
H30B_1 H 0.591283 0.660980 0.159749 0.053 Uiso 1 1 calc R U . . .
C31_1 C 0.55782(8) 0.61004(12) 0.1833(2) 0.0500(8) Uani 1 1 d D . . . .
H31_1 H 0.556746 0.572710 0.187189 0.060 Uiso 1 1 calc R U . . .
C32_1 C 0.52896(9) 0.62780(15) 0.1074(3) 0.0701(11) Uani 1 1 d D . . . .
H32A_1 H 0.530969 0.613284 0.050309 0.105 Uiso 1 1 calc R U . . .
H32B_1 H 0.529330 0.664418 0.103447 0.105 Uiso 1 1 calc R U . . .
H32C_1 H 0.508186 0.617013 0.119980 0.105 Uiso 1 1 calc R U . . .
C33_1 C 0.55452(10) 0.63194(16) 0.2723(3) 0.0681(10) Uani 1 1 d D . . . .
H33A_1 H 0.554438 0.668586 0.268731 0.102 Uiso 1 1 calc R U . . .
H33B_1 H 0.573100 0.620918 0.320480 0.102 Uiso 1 1 calc R U . . .
H33C_1 H 0.533914 0.620404 0.284953 0.102 Uiso 1 1 calc R U . . .
C34_1 C 0.62093(7) 0.40073(9) 0.21863(19) 0.0377(6) Uani 1 1 d . . . . .
H34A_1 H 0.622542 0.388808 0.280623 0.045 Uiso 1 1 calc R U . . .
H34B_1 H 0.639607 0.386661 0.197650 0.045 Uiso 1 1 calc R U . . .
C35_1 C 0.58890(7) 0.38399(11) 0.1579(2) 0.0423(7) Uani 1 1 d . . . . .
H35A_1 H 0.589831 0.347277 0.149714 0.051 Uiso 1 1 calc R U . . .
H35B_1 H 0.586708 0.399682 0.098264 0.051 Uiso 1 1 calc R U . . .
C36_1 C 0.55840(8) 0.39614(13) 0.1902(3) 0.0574(9) Uani 1 1 d . . . . .
H36_1 H 0.558493 0.432862 0.203046 0.069 Uiso 1 1 calc R U . . .
C37_1 C 0.55804(11) 0.36823(18) 0.2759(3) 0.0804(13) Uani 1 1 d . . . . .
H37A_1 H 0.537703 0.375993 0.293942 0.121 Uiso 1 1 calc R U . . .
H37B_1 H 0.576996 0.378526 0.323626 0.121 Uiso 1 1 calc R U . . .
H37C_1 H 0.559190 0.332113 0.265709 0.121 Uiso 1 1 calc R U . . .
C38_1 C 0.52769(9) 0.38429(17) 0.1164(4) 0.0809(13) Uani 1 1 d . . . . .
H38A_1 H 0.527863 0.404189 0.062849 0.121 Uiso 1 1 calc R U . . .
H38B_1 H 0.508042 0.392489 0.137460 0.121 Uiso 1 1 calc R U . . .
H38C_1 H 0.527467 0.348577 0.101468 0.121 Uiso 1 1 calc R U . . .
S1_2 S 0.73680(2) 0.49382(2) 0.18375(5) 0.03488(17) Uani 1 1 d . . . . .
S2_2 S 0.73241(2) 0.26200(2) 0.19840(4) 0.03519(17) Uani 1 1 d . . . . .
O1_2 O 0.62134(5) 0.42688(7) -0.03234(13) 0.0396(4) Uani 1 1 d . . . . .
O2_2 O 0.61841(5) 0.33054(7) -0.02024(13) 0.0413(5) Uani 1 1 d D . . . .
C1_2 C 0.77545(7) 0.48701(10) 0.25706(19) 0.0365(6) Uani 1 1 d . . . . .
C2_2 C 0.78247(7) 0.43761(10) 0.27630(18) 0.0372(6) Uani 1 1 d . . . . .
H2_2 H 0.802311 0.426414 0.315701 0.045 Uiso 1 1 calc R U . . .
C3_2 C 0.75716(7) 0.40475(9) 0.23151(17) 0.0328(6) Uani 1 1 d . . . . .
C4_2 C 0.73047(6) 0.42961(9) 0.17760(17) 0.0317(5) Uani 1 1 d . . . . .
C5_2 C 0.70222(6) 0.40461(9) 0.12569(17) 0.0319(5) Uani 1 1 d . . . . .
C6_2 C 0.67538(7) 0.43036(9) 0.07091(17) 0.0338(6) Uani 1 1 d . . . . .
H6_2 H 0.675992 0.465869 0.067874 0.041 Uiso 1 1 calc R U . . .
C7_2 C 0.64846(7) 0.40531(10) 0.02199(17) 0.0330(6) Uani 1 1 d . . . . .
C8_2 C 0.64701(7) 0.35181(10) 0.02766(18) 0.0348(6) Uani 1 1 d . . . . .
C9_2 C 0.67298(7) 0.32635(9) 0.07896(17) 0.0337(6) Uani 1 1 d . . . . .
H9_2 H 0.672174 0.290829 0.081163 0.040 Uiso 1 1 calc R U . . .
C10_2 C 0.70120(7) 0.35164(9) 0.12916(16) 0.0314(5) Uani 1 1 d . . . . .
C11_2 C 0.72874(7) 0.32642(9) 0.18369(17) 0.0322(5) Uani 1 1 d . . . . .
C12_2 C 0.75601(7) 0.35092(9) 0.23564(17) 0.0320(5) Uani 1 1 d . . . . .
C13_2 C 0.77944(7) 0.31715(9) 0.28735(18) 0.0352(6) Uani 1 1 d . . . . .
H13_2 H 0.799513 0.327765 0.326371 0.042 Uiso 1 1 calc R U . . .
C14_2 C 0.77032(7) 0.26829(9) 0.27552(17) 0.0342(6) Uani 1 1 d . . . . .
C15_2 C 0.79519(8) 0.53131(10) 0.29121(19) 0.0402(6) Uani 1 1 d . . . . .
C16_2 C 0.78789(8) 0.57819(10) 0.2529(2) 0.0477(7) Uani 1 1 d . . . . .
H16_2 H 0.769630 0.581767 0.202658 0.057 Uiso 1 1 calc R U . . .
C17_2 C 0.80643(9) 0.61982(11) 0.2856(2) 0.0509(8) Uani 1 1 d . . . . .
H17_2 H 0.800787 0.651335 0.257363 0.061 Uiso 1 1 calc R U . . .
C18_2 C 0.83310(9) 0.61649(12) 0.3589(2) 0.0560(9) Uani 1 1 d . . . . .
C19_2 C 0.84063(9) 0.57008(13) 0.3975(2) 0.0602(9) Uani 1 1 d . . . . .
H19_2 H 0.858872 0.566823 0.447813 0.072 Uiso 1 1 calc R U . . .
C20_2 C 0.82222(9) 0.52790(12) 0.3646(2) 0.0526(8) Uani 1 1 d . . . . .
H20_2 H 0.828123 0.496362 0.392530 0.063 Uiso 1 1 calc R U . . .
C21_2 C 0.85280(11) 0.66238(14) 0.3960(3) 0.0764(12) Uani 1 1 d . . . . .
H21A_2 H 0.847706 0.689565 0.351873 0.115 Uiso 1 1 calc R U . . .
H21B_2 H 0.876318 0.654561 0.408470 0.115 Uiso 1 1 calc R U . . .
H21C_2 H 0.847172 0.672804 0.451615 0.115 Uiso 1 1 calc R U . . .
C22_2 C 0.78762(7) 0.22362(9) 0.31957(18) 0.0367(6) Uani 1 1 d . . . . .
C23_2 C 0.81271(8) 0.22849(11) 0.39726(19) 0.0435(7) Uani 1 1 d . . . . .
H23_2 H 0.818619 0.260734 0.422148 0.052 Uiso 1 1 calc R U . . .
C24_2 C 0.82923(8) 0.18608(12) 0.4388(2) 0.0473(7) Uani 1 1 d . . . . .
H24_2 H 0.846821 0.190070 0.490590 0.057 Uiso 1 1 calc R U . . .
C25_2 C 0.82051(8) 0.13824(11) 0.4060(2) 0.0452(7) Uani 1 1 d . . . . .
C26_2 C 0.79515(8) 0.13394(10) 0.3292(2) 0.0471(7) Uani 1 1 d . . . . .
H26_2 H 0.788601 0.101632 0.305626 0.057 Uiso 1 1 calc R U . . .
C27_2 C 0.77929(8) 0.17556(10) 0.2865(2) 0.0423(7) Uani 1 1 d . . . . .
H27_2 H 0.762302 0.171419 0.233398 0.051 Uiso 1 1 calc R U . . .
C28_2 C 0.83773(9) 0.09283(12) 0.4529(2) 0.0581(9) Uani 1 1 d . . . . .
H28A_2 H 0.845571 0.072076 0.409665 0.087 Uiso 1 1 calc R U . . .
H28B_2 H 0.822393 0.073419 0.478535 0.087 Uiso 1 1 calc R U . . .
H28C_2 H 0.856477 0.103380 0.500981 0.087 Uiso 1 1 calc R U . . .
C29_2 C 0.62080(7) 0.48092(10) -0.0325(2) 0.0393(6) Uani 1 1 d . . . . .
H29A_2 H 0.639782 0.494280 -0.052986 0.047 Uiso 1 1 calc R U . . .
H29B_2 H 0.621917 0.493781 0.028614 0.047 Uiso 1 1 calc R U . . .
C30_2 C 0.58894(7) 0.49664(10) -0.0962(2) 0.0398(6) Uani 1 1 d . . . . .
H30A_2 H 0.588159 0.482179 -0.156040 0.048 Uiso 1 1 calc R U . . .
H30B_2 H 0.588981 0.533553 -0.102305 0.048 Uiso 1 1 calc R U . . .
C31_2 C 0.55787(7) 0.48129(12) -0.0685(2) 0.0447(7) Uani 1 1 d . . . . .
H31_2 H 0.558757 0.444276 -0.058230 0.054 Uiso 1 1 calc R U . . .
C32_2 C 0.52773(9) 0.49263(14) -0.1443(3) 0.0582(9) Uani 1 1 d . . . . .
H32A_2 H 0.527258 0.528417 -0.158769 0.087 Uiso 1 1 calc R U . . .
H32B_2 H 0.507769 0.483663 -0.125381 0.087 Uiso 1 1 calc R U . . .
H32C_2 H 0.528812 0.473083 -0.197602 0.087 Uiso 1 1 calc R U . . .
C33_2 C 0.55514(10) 0.50656(15) 0.0181(3) 0.0613(10) Uani 1 1 d . . . . .
H33A_2 H 0.555215 0.542997 0.010472 0.092 Uiso 1 1 calc R U . . .
H33B_2 H 0.573846 0.496682 0.066904 0.092 Uiso 1 1 calc R U . . .
H33C_2 H 0.534614 0.496294 0.032765 0.092 Uiso 1 1 calc R U . . .
C34_2 C 0.61606(18) 0.2773(2) -0.0048(9) 0.0504(17) Uani 0.547(3) 1 d D U P A 1
H34A_2 H 0.616595 0.271424 0.059223 0.060 Uiso 0.547(3) 1 calc R U P A 1
H34B_2 H 0.635211 0.260042 -0.018272 0.060 Uiso 0.547(3) 1 calc R U P A 1
C35_2 C 0.58444(15) 0.2556(2) -0.0634(5) 0.0560(15) Uani 0.547(3) 1 d D U P A 1
H35A_2 H 0.581771 0.267562 -0.125799 0.067 Uiso 0.547(3) 1 calc R U P A 1
H35B_2 H 0.586300 0.218604 -0.063934 0.067 Uiso 0.547(3) 1 calc R U P A 1
C36_2 C 0.55422(17) 0.2697(3) -0.0314(6) 0.0753(17) Uani 0.547(3) 1 d D U P A 1
H36_2 H 0.553709 0.307011 -0.025591 0.090 Uiso 0.547(3) 1 calc R U P A 1
C37_2 C 0.5237(2) 0.2532(4) -0.1065(9) 0.107(3) Uani 0.547(3) 1 d D U P A 1
H37A_2 H 0.523726 0.271163 -0.162247 0.161 Uiso 0.547(3) 1 calc R U P A 1
H37B_2 H 0.503555 0.261072 -0.087822 0.161 Uiso 0.547(3) 1 calc R U P A 1
H37C_2 H 0.524833 0.217092 -0.116621 0.161 Uiso 0.547(3) 1 calc R U P A 1
C38_2 C 0.5532(3) 0.2467(4) 0.0583(7) 0.098(3) Uani 0.547(3) 1 d D U P A 1
H38A_2 H 0.551561 0.210194 0.052216 0.148 Uiso 0.547(3) 1 calc R U P A 1
H38B_2 H 0.534080 0.259575 0.077339 0.148 Uiso 0.547(3) 1 calc R U P A 1
H38C_2 H 0.573341 0.255465 0.103252 0.148 Uiso 0.547(3) 1 calc R U P A 1
C34B_2 C 0.6095(4) 0.2816(6) -0.001(2) 0.053(3) Uani 0.309(3) 1 d D U P A 2
H34C_2 H 0.612784 0.277198 0.064553 0.063 Uiso 0.309(3) 1 calc R U P A 2
H34D_2 H 0.623339 0.256781 -0.022812 0.063 Uiso 0.309(3) 1 calc R U P A 2
C35B_2 C 0.5738(4) 0.2737(5) -0.0476(15) 0.061(2) Uani 0.309(3) 1 d D U P A 2
H35C_2 H 0.571012 0.274835 -0.113472 0.073 Uiso 0.309(3) 1 calc R U P A 2
H35D_2 H 0.560337 0.300727 -0.030560 0.073 Uiso 0.309(3) 1 calc R U P A 2
C36B_2 C 0.5624(3) 0.2224(5) -0.0200(10) 0.076(2) Uani 0.309(3) 1 d D U P A 2
H36B_2 H 0.577661 0.195574 -0.030683 0.091 Uiso 0.309(3) 1 calc R U P A 2
C37B_2 C 0.5272(4) 0.2135(6) -0.0822(14) 0.103(4) Uani 0.309(3) 1 d D U P A 2
H37D_2 H 0.511843 0.237918 -0.067551 0.154 Uiso 0.309(3) 1 calc R U P A 2
H37E_2 H 0.519852 0.179553 -0.072865 0.154 Uiso 0.309(3) 1 calc R U P A 2
H37F_2 H 0.527968 0.217584 -0.145153 0.154 Uiso 0.309(3) 1 calc R U P A 2
C38B_2 C 0.5614(4) 0.2224(7) 0.0795(11) 0.104(5) Uani 0.309(3) 1 d D U P A 2
H38D_2 H 0.538730 0.216871 0.084124 0.156 Uiso 0.309(3) 1 calc R U P A 2
H38E_2 H 0.569208 0.254768 0.106492 0.156 Uiso 0.309(3) 1 calc R U P A 2
H38F_2 H 0.575509 0.195603 0.111160 0.156 Uiso 0.309(3) 1 calc R U P A 2
C34C_2 C 0.61606(18) 0.2773(2) -0.0048(9) 0.0504(17) Uani 0.143(3) 1 d D U P A
3
H34E_2 H 0.623903 0.267833 0.059195 0.060 Uiso 0.143(3) 1 calc R U P A 3
H34F_2 H 0.626899 0.256565 -0.042715 0.060 Uiso 0.143(3) 1 calc R U P A 3
C35C_2 C 0.5786(4) 0.2778(9) -0.037(3) 0.062(2) Uani 0.143(3) 1 d D U P A 3
H35E_2 H 0.569485 0.298383 0.004478 0.074 Uiso 0.143(3) 1 calc R U P A 3
H35F_2 H 0.572506 0.294071 -0.097029 0.074 Uiso 0.143(3) 1 calc R U P A 3
C36C_2 C 0.5627(5) 0.2264(9) -0.045(2) 0.073(3) Uani 0.143(3) 1 d D U P A 3
H36C_2 H 0.570322 0.213091 0.017817 0.087 Uiso 0.143(3) 1 calc R U P A 3
C37C_2 C 0.5249(6) 0.2313(13) -0.056(3) 0.091(5) Uani 0.143(3) 1 d D U P A 3
H37G_2 H 0.518829 0.266797 -0.057635 0.136 Uiso 0.143(3) 1 calc R U P A 3
H37H_2 H 0.518536 0.214726 -0.006195 0.136 Uiso 0.143(3) 1 calc R U P A 3
H37I_2 H 0.513406 0.215417 -0.112962 0.136 Uiso 0.143(3) 1 calc R U P A 3
C38C_2 C 0.5749(6) 0.1880(9) -0.099(2) 0.080(6) Uani 0.143(3) 1 d D U P A 3
H38G_2 H 0.572229 0.154548 -0.075547 0.120 Uiso 0.143(3) 1 calc R U P A 3
H38H_2 H 0.598233 0.193959 -0.096061 0.120 Uiso 0.143(3) 1 calc R U P A 3
H38I_2 H 0.562296 0.190107 -0.161831 0.120 Uiso 0.143(3) 1 calc R U P A 3


_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_1 C4_1 1.736(2) . ?
S1_1 C1_1 1.740(3) . ?
S2_1 C11_1 1.735(2) . ?
S2_1 C14_1 1.742(3) . ?
O1_1 C7_1 1.367(3) . ?
O1_1 C29_1 1.439(3) . ?
O2_1 C8_1 1.365(3) . ?
O2_1 C34_1 1.434(3) . ?
C1_1 C2_1 1.365(3) . ?
C1_1 C15_1 1.467(4) . ?
C2_1 C3_1 1.415(4) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.384(4) . ?
C3_1 C12_1 1.437(3) . ?
C4_1 C5_1 1.426(4) . ?
C5_1 C6_1 1.414(4) . ?
C5_1 C10_1 1.420(3) . ?
C6_1 C7_1 1.370(4) . ?
C6_1 H6_1 0.9500 . ?
C7_1 C8_1 1.433(3) . ?
C8_1 C9_1 1.362(4) . ?
C9_1 C10_1 1.417(4) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.419(4) . ?
C11_1 C12_1 1.389(4) . ?
C12_1 C13_1 1.420(4) . ?
C13_1 C14_1 1.368(4) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C22_1 1.465(4) . ?
C15_1 C16_1 1.381(4) . ?
C15_1 C20_1 1.400(4) . ?
C16_1 C17_1 1.380(4) . ?
C16_1 H16_1 0.9500 . ?
C17_1 C18_1 1.378(5) . ?
C17_1 H17_1 0.9500 . ?
C18_1 C19_1 1.381(4) . ?
C18_1 C21_1 1.498(4) . ?
C19_1 C20_1 1.392(4) . ?
C19_1 H19_1 0.9500 . ?
C20_1 H20_1 0.9500 . ?
C21_1 H21A_1 0.9800 . ?
C21_1 H21B_1 0.9800 . ?
C21_1 H21C_1 0.9800 . ?
C22_1 C23_1 1.386(4) . ?
C22_1 C27_1 1.394(4) . ?
C23_1 C24_1 1.385(4) . ?
C23_1 H23_1 0.9500 . ?
C24_1 C25_1 1.394(4) . ?
C24_1 H24_1 0.9500 . ?
C25_1 C26_1 1.385(4) . ?
C25_1 C28_1 1.506(4) . ?
C26_1 C27_1 1.385(4) . ?
C26_1 H26_1 0.9500 . ?
C27_1 H27_1 0.9500 . ?
C28_1 H28A_1 0.9800 . ?
C28_1 H28B_1 0.9800 . ?
C28_1 H28C_1 0.9800 . ?
C29_1 C30_1 1.508(4) . ?
C29_1 H29A_1 0.9900 . ?
C29_1 H29B_1 0.9900 . ?
C30_1 C31_1 1.510(5) . ?
C30_1 H30A_1 0.9900 . ?
C30_1 H30B_1 0.9900 . ?
C31_1 C33_1 1.522(5) . ?
C31_1 C32_1 1.537(5) . ?
C31_1 H31_1 1.0000 . ?
C32_1 H32A_1 0.9800 . ?
C32_1 H32B_1 0.9800 . ?
C32_1 H32C_1 0.9800 . ?
C33_1 H33A_1 0.9800 . ?
C33_1 H33B_1 0.9800 . ?
C33_1 H33C_1 0.9800 . ?
C34_1 C35_1 1.505(4) . ?
C34_1 H34A_1 0.9900 . ?
C34_1 H34B_1 0.9900 . ?
C35_1 C36_1 1.515(5) . ?
C35_1 H35A_1 0.9900 . ?
C35_1 H35B_1 0.9900 . ?
C36_1 C37_1 1.516(6) . ?
C36_1 C38_1 1.528(5) . ?
C36_1 H36_1 1.0000 . ?
C37_1 H37A_1 0.9800 . ?
C37_1 H37B_1 0.9800 . ?
C37_1 H37C_1 0.9800 . ?
C38_1 H38A_1 0.9800 . ?
C38_1 H38B_1 0.9800 . ?
C38_1 H38C_1 0.9800 . ?
S1_2 C4_2 1.734(2) . ?
S1_2 C1_2 1.744(3) . ?
S2_2 C11_2 1.737(3) . ?
S2_2 C14_2 1.744(3) . ?
O1_2 C7_2 1.364(3) . ?
O1_2 C29_2 1.443(3) . ?
O2_2 C8_2 1.368(3) . ?
O2_2 C34B_2 1.410(12) . ?
O2_2 C34C_2 1.448(6) . ?
O2_2 C34_2 1.448(6) . ?
C1_2 C2_2 1.368(4) . ?
C1_2 C15_2 1.465(4) . ?
C2_2 C3_2 1.419(4) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.388(4) . ?
C3_2 C12_2 1.440(3) . ?
C4_2 C5_2 1.423(3) . ?
C5_2 C6_2 1.409(4) . ?
C5_2 C10_2 1.416(3) . ?
C6_2 C7_2 1.369(4) . ?
C6_2 H6_2 0.9500 . ?
C7_2 C8_2 1.433(4) . ?
C8_2 C9_2 1.361(4) . ?
C9_2 C10_2 1.416(4) . ?
C9_2 H9_2 0.9500 . ?
C10_2 C11_2 1.420(4) . ?
C11_2 C12_2 1.389(4) . ?
C12_2 C13_2 1.424(4) . ?
C13_2 C14_2 1.359(3) . ?
C13_2 H13_2 0.9500 . ?
C14_2 C22_2 1.472(4) . ?
C15_2 C16_2 1.386(4) . ?
C15_2 C20_2 1.394(4) . ?
C16_2 C17_2 1.379(4) . ?
C16_2 H16_2 0.9500 . ?
C17_2 C18_2 1.383(5) . ?
C17_2 H17_2 0.9500 . ?
C18_2 C19_2 1.376(5) . ?
C18_2 C21_2 1.510(4) . ?
C19_2 C20_2 1.389(4) . ?
C19_2 H19_2 0.9500 . ?
C20_2 H20_2 0.9500 . ?
C21_2 H21A_2 0.9800 . ?
C21_2 H21B_2 0.9800 . ?
C21_2 H21C_2 0.9800 . ?
C22_2 C23_2 1.392(4) . ?
C22_2 C27_2 1.393(4) . ?
C23_2 C24_2 1.398(4) . ?
C23_2 H23_2 0.9500 . ?
C24_2 C25_2 1.389(4) . ?
C24_2 H24_2 0.9500 . ?
C25_2 C26_2 1.387(4) . ?
C25_2 C28_2 1.502(4) . ?
C26_2 C27_2 1.377(4) . ?
C26_2 H26_2 0.9500 . ?
C27_2 H27_2 0.9500 . ?
C28_2 H28A_2 0.9800 . ?
C28_2 H28B_2 0.9800 . ?
C28_2 H28C_2 0.9800 . ?
C29_2 C30_2 1.510(4) . ?
C29_2 H29A_2 0.9900 . ?
C29_2 H29B_2 0.9900 . ?
C30_2 C31_2 1.521(4) . ?
C30_2 H30A_2 0.9900 . ?
C30_2 H30B_2 0.9900 . ?
C31_2 C33_2 1.519(5) . ?
C31_2 C32_2 1.526(4) . ?
C31_2 H31_2 1.0000 . ?
C32_2 H32A_2 0.9800 . ?
C32_2 H32B_2 0.9800 . ?
C32_2 H32C_2 0.9800 . ?
C33_2 H33A_2 0.9800 . ?
C33_2 H33B_2 0.9800 . ?
C33_2 H33C_2 0.9800 . ?
C34_2 C35_2 1.525(8) . ?
C34_2 H34A_2 0.9900 . ?
C34_2 H34B_2 0.9900 . ?
C35_2 C36_2 1.514(9) . ?
C35_2 H35A_2 0.9900 . ?
C35_2 H35B_2 0.9900 . ?
C36_2 C38_2 1.518(11) . ?
C36_2 C37_2 1.562(10) . ?
C36_2 H36_2 1.0000 . ?
C37_2 H37A_2 0.9800 . ?
C37_2 H37B_2 0.9800 . ?
C37_2 H37C_2 0.9800 . ?
C38_2 H38A_2 0.9800 . ?
C38_2 H38B_2 0.9800 . ?
C38_2 H38C_2 0.9800 . ?
C34B_2 C35B_2 1.506(13) . ?
C34B_2 H34C_2 0.9900 . ?
C34B_2 H34D_2 0.9900 . ?
C35B_2 C36B_2 1.545(12) . ?
C35B_2 H35C_2 0.9900 . ?
C35B_2 H35D_2 0.9900 . ?
C36B_2 C38B_2 1.537(15) . ?
C36B_2 C37B_2 1.568(13) . ?
C36B_2 H36B_2 1.0000 . ?
C37B_2 H37D_2 0.9800 . ?
C37B_2 H37E_2 0.9800 . ?
C37B_2 H37F_2 0.9800 . ?
C38B_2 H38D_2 0.9800 . ?
C38B_2 H38E_2 0.9800 . ?
C38B_2 H38F_2 0.9800 . ?
C34C_2 C35C_2 1.529(15) . ?
C34C_2 H34E_2 0.9900 . ?
C34C_2 H34F_2 0.9900 . ?
C35C_2 C36C_2 1.515(15) . ?
C35C_2 H35E_2 0.9900 . ?
C35C_2 H35F_2 0.9900 . ?
C36C_2 C38C_2 1.492(17) . ?
C36C_2 C37C_2 1.559(15) . ?
C36C_2 H36C_2 1.0000 . ?
C37C_2 H37G_2 0.9800 . ?
C37C_2 H37H_2 0.9800 . ?
C37C_2 H37I_2 0.9800 . ?
C38C_2 H38G_2 0.9800 . ?
C38C_2 H38H_2 0.9800 . ?
C38C_2 H38I_2 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4_1 S1_1 C1_1 92.12(12) . . ?
C11_1 S2_1 C14_1 92.24(12) . . ?
C7_1 O1_1 C29_1 115.61(19) . . ?
C8_1 O2_1 C34_1 115.6(2) . . ?
C2_1 C1_1 C15_1 128.1(3) . . ?
C2_1 C1_1 S1_1 110.8(2) . . ?
C15_1 C1_1 S1_1 121.1(2) . . ?
C1_1 C2_1 C3_1 113.6(2) . . ?
C1_1 C2_1 H2_1 123.2 . . ?
C3_1 C2_1 H2_1 123.2 . . ?
C4_1 C3_1 C2_1 113.1(2) . . ?
C4_1 C3_1 C12_1 118.5(2) . . ?
C2_1 C3_1 C12_1 128.5(2) . . ?
C3_1 C4_1 C5_1 123.7(2) . . ?
C3_1 C4_1 S1_1 110.43(19) . . ?
C5_1 C4_1 S1_1 125.88(19) . . ?
C6_1 C5_1 C10_1 118.8(2) . . ?
C6_1 C5_1 C4_1 123.6(2) . . ?
C10_1 C5_1 C4_1 117.6(2) . . ?
C7_1 C6_1 C5_1 121.6(2) . . ?
C7_1 C6_1 H6_1 119.2 . . ?
C5_1 C6_1 H6_1 119.2 . . ?
O1_1 C7_1 C6_1 125.1(2) . . ?
O1_1 C7_1 C8_1 115.5(2) . . ?
C6_1 C7_1 C8_1 119.4(2) . . ?
C9_1 C8_1 O2_1 124.8(2) . . ?
C9_1 C8_1 C7_1 119.9(2) . . ?
O2_1 C8_1 C7_1 115.3(2) . . ?
C8_1 C9_1 C10_1 121.4(2) . . ?
C8_1 C9_1 H9_1 119.3 . . ?
C10_1 C9_1 H9_1 119.3 . . ?
C9_1 C10_1 C11_1 122.6(2) . . ?
C9_1 C10_1 C5_1 118.9(2) . . ?
C11_1 C10_1 C5_1 118.5(2) . . ?
C12_1 C11_1 C10_1 123.4(2) . . ?
C12_1 C11_1 S2_1 110.65(18) . . ?
C10_1 C11_1 S2_1 125.97(19) . . ?
C11_1 C12_1 C13_1 112.7(2) . . ?
C11_1 C12_1 C3_1 118.4(2) . . ?
C13_1 C12_1 C3_1 128.9(2) . . ?
C14_1 C13_1 C12_1 113.8(2) . . ?
C14_1 C13_1 H13_1 123.1 . . ?
C12_1 C13_1 H13_1 123.1 . . ?
C13_1 C14_1 C22_1 128.3(3) . . ?
C13_1 C14_1 S2_1 110.7(2) . . ?
C22_1 C14_1 S2_1 121.0(2) . . ?
C16_1 C15_1 C20_1 117.2(3) . . ?
C16_1 C15_1 C1_1 122.3(3) . . ?
C20_1 C15_1 C1_1 120.5(2) . . ?
C17_1 C16_1 C15_1 121.3(3) . . ?
C17_1 C16_1 H16_1 119.3 . . ?
C15_1 C16_1 H16_1 119.3 . . ?
C18_1 C17_1 C16_1 122.0(3) . . ?
C18_1 C17_1 H17_1 119.0 . . ?
C16_1 C17_1 H17_1 119.0 . . ?
C17_1 C18_1 C19_1 117.1(3) . . ?
C17_1 C18_1 C21_1 121.5(3) . . ?
C19_1 C18_1 C21_1 121.3(3) . . ?
C18_1 C19_1 C20_1 121.6(3) . . ?
C18_1 C19_1 H19_1 119.2 . . ?
C20_1 C19_1 H19_1 119.2 . . ?
C19_1 C20_1 C15_1 120.7(3) . . ?
C19_1 C20_1 H20_1 119.7 . . ?
C15_1 C20_1 H20_1 119.7 . . ?
C18_1 C21_1 H21A_1 109.5 . . ?
C18_1 C21_1 H21B_1 109.5 . . ?
H21A_1 C21_1 H21B_1 109.5 . . ?
C18_1 C21_1 H21C_1 109.5 . . ?
H21A_1 C21_1 H21C_1 109.5 . . ?
H21B_1 C21_1 H21C_1 109.5 . . ?
C23_1 C22_1 C27_1 117.9(3) . . ?
C23_1 C22_1 C14_1 120.7(3) . . ?
C27_1 C22_1 C14_1 121.3(3) . . ?
C24_1 C23_1 C22_1 121.0(3) . . ?
C24_1 C23_1 H23_1 119.5 . . ?
C22_1 C23_1 H23_1 119.5 . . ?
C23_1 C24_1 C25_1 121.5(3) . . ?
C23_1 C24_1 H24_1 119.3 . . ?
C25_1 C24_1 H24_1 119.3 . . ?
C26_1 C25_1 C24_1 117.3(3) . . ?
C26_1 C25_1 C28_1 120.8(3) . . ?
C24_1 C25_1 C28_1 121.9(3) . . ?
C27_1 C26_1 C25_1 121.6(3) . . ?
C27_1 C26_1 H26_1 119.2 . . ?
C25_1 C26_1 H26_1 119.2 . . ?
C26_1 C27_1 C22_1 120.8(3) . . ?
C26_1 C27_1 H27_1 119.6 . . ?
C22_1 C27_1 H27_1 119.6 . . ?
C25_1 C28_1 H28A_1 109.5 . . ?
C25_1 C28_1 H28B_1 109.5 . . ?
H28A_1 C28_1 H28B_1 109.5 . . ?
C25_1 C28_1 H28C_1 109.5 . . ?
H28A_1 C28_1 H28C_1 109.5 . . ?
H28B_1 C28_1 H28C_1 109.5 . . ?
O1_1 C29_1 C30_1 108.3(2) . . ?
O1_1 C29_1 H29A_1 110.0 . . ?
C30_1 C29_1 H29A_1 110.0 . . ?
O1_1 C29_1 H29B_1 110.0 . . ?
C30_1 C29_1 H29B_1 110.0 . . ?
H29A_1 C29_1 H29B_1 108.4 . . ?
C29_1 C30_1 C31_1 116.2(3) . . ?
C29_1 C30_1 H30A_1 108.2 . . ?
C31_1 C30_1 H30A_1 108.2 . . ?
C29_1 C30_1 H30B_1 108.2 . . ?
C31_1 C30_1 H30B_1 108.2 . . ?
H30A_1 C30_1 H30B_1 107.4 . . ?
C30_1 C31_1 C33_1 111.9(3) . . ?
C30_1 C31_1 C32_1 110.3(3) . . ?
C33_1 C31_1 C32_1 109.6(3) . . ?
C30_1 C31_1 H31_1 108.3 . . ?
C33_1 C31_1 H31_1 108.3 . . ?
C32_1 C31_1 H31_1 108.3 . . ?
C31_1 C32_1 H32A_1 109.5 . . ?
C31_1 C32_1 H32B_1 109.5 . . ?
H32A_1 C32_1 H32B_1 109.5 . . ?
C31_1 C32_1 H32C_1 109.5 . . ?
H32A_1 C32_1 H32C_1 109.5 . . ?
H32B_1 C32_1 H32C_1 109.5 . . ?
C31_1 C33_1 H33A_1 109.5 . . ?
C31_1 C33_1 H33B_1 109.5 . . ?
H33A_1 C33_1 H33B_1 109.5 . . ?
C31_1 C33_1 H33C_1 109.5 . . ?
H33A_1 C33_1 H33C_1 109.5 . . ?
H33B_1 C33_1 H33C_1 109.5 . . ?
O2_1 C34_1 C35_1 108.2(2) . . ?
O2_1 C34_1 H34A_1 110.1 . . ?
C35_1 C34_1 H34A_1 110.1 . . ?
O2_1 C34_1 H34B_1 110.1 . . ?
C35_1 C34_1 H34B_1 110.1 . . ?
H34A_1 C34_1 H34B_1 108.4 . . ?
C34_1 C35_1 C36_1 115.5(3) . . ?
C34_1 C35_1 H35A_1 108.4 . . ?
C36_1 C35_1 H35A_1 108.4 . . ?
C34_1 C35_1 H35B_1 108.4 . . ?
C36_1 C35_1 H35B_1 108.4 . . ?
H35A_1 C35_1 H35B_1 107.5 . . ?
C35_1 C36_1 C37_1 111.5(3) . . ?
C35_1 C36_1 C38_1 109.8(3) . . ?
C37_1 C36_1 C38_1 111.0(3) . . ?
C35_1 C36_1 H36_1 108.1 . . ?
C37_1 C36_1 H36_1 108.1 . . ?
C38_1 C36_1 H36_1 108.1 . . ?
C36_1 C37_1 H37A_1 109.5 . . ?
C36_1 C37_1 H37B_1 109.5 . . ?
H37A_1 C37_1 H37B_1 109.5 . . ?
C36_1 C37_1 H37C_1 109.5 . . ?
H37A_1 C37_1 H37C_1 109.5 . . ?
H37B_1 C37_1 H37C_1 109.5 . . ?
C36_1 C38_1 H38A_1 109.5 . . ?
C36_1 C38_1 H38B_1 109.5 . . ?
H38A_1 C38_1 H38B_1 109.5 . . ?
C36_1 C38_1 H38C_1 109.5 . . ?
H38A_1 C38_1 H38C_1 109.5 . . ?
H38B_1 C38_1 H38C_1 109.5 . . ?
C4_2 S1_2 C1_2 92.17(13) . . ?
C11_2 S2_2 C14_2 91.73(12) . . ?
C7_2 O1_2 C29_2 115.7(2) . . ?
C8_2 O2_2 C34B_2 121.0(9) . . ?
C8_2 O2_2 C34C_2 113.9(4) . . ?
C8_2 O2_2 C34_2 113.9(4) . . ?
C2_2 C1_2 C15_2 128.9(3) . . ?
C2_2 C1_2 S1_2 110.9(2) . . ?
C15_2 C1_2 S1_2 120.2(2) . . ?
C1_2 C2_2 C3_2 113.3(2) . . ?
C1_2 C2_2 H2_2 123.4 . . ?
C3_2 C2_2 H2_2 123.4 . . ?
C4_2 C3_2 C2_2 113.1(2) . . ?
C4_2 C3_2 C12_2 118.2(2) . . ?
C2_2 C3_2 C12_2 128.7(2) . . ?
C3_2 C4_2 C5_2 123.4(2) . . ?
C3_2 C4_2 S1_2 110.48(19) . . ?
C5_2 C4_2 S1_2 126.13(19) . . ?
C6_2 C5_2 C10_2 118.9(2) . . ?
C6_2 C5_2 C4_2 122.7(2) . . ?
C10_2 C5_2 C4_2 118.4(2) . . ?
C7_2 C6_2 C5_2 121.4(2) . . ?
C7_2 C6_2 H6_2 119.3 . . ?
C5_2 C6_2 H6_2 119.3 . . ?
O1_2 C7_2 C6_2 125.7(2) . . ?
O1_2 C7_2 C8_2 114.6(2) . . ?
C6_2 C7_2 C8_2 119.7(2) . . ?
C9_2 C8_2 O2_2 125.3(2) . . ?
C9_2 C8_2 C7_2 119.5(2) . . ?
O2_2 C8_2 C7_2 115.2(2) . . ?
C8_2 C9_2 C10_2 121.5(2) . . ?
C8_2 C9_2 H9_2 119.3 . . ?
C10_2 C9_2 H9_2 119.3 . . ?
C9_2 C10_2 C5_2 119.0(2) . . ?
C9_2 C10_2 C11_2 123.1(2) . . ?
C5_2 C10_2 C11_2 117.9(2) . . ?
C12_2 C11_2 C10_2 123.6(2) . . ?
C12_2 C11_2 S2_2 110.93(19) . . ?
C10_2 C11_2 S2_2 125.44(19) . . ?
C11_2 C12_2 C13_2 112.5(2) . . ?
C11_2 C12_2 C3_2 118.5(2) . . ?
C13_2 C12_2 C3_2 129.1(2) . . ?
C14_2 C13_2 C12_2 113.5(2) . . ?
C14_2 C13_2 H13_2 123.2 . . ?
C12_2 C13_2 H13_2 123.2 . . ?
C13_2 C14_2 C22_2 128.7(3) . . ?
C13_2 C14_2 S2_2 111.3(2) . . ?
C22_2 C14_2 S2_2 119.97(19) . . ?
C16_2 C15_2 C20_2 117.1(3) . . ?
C16_2 C15_2 C1_2 122.0(3) . . ?
C20_2 C15_2 C1_2 120.9(3) . . ?
C17_2 C16_2 C15_2 121.7(3) . . ?
C17_2 C16_2 H16_2 119.1 . . ?
C15_2 C16_2 H16_2 119.1 . . ?
C16_2 C17_2 C18_2 121.2(3) . . ?
C16_2 C17_2 H17_2 119.4 . . ?
C18_2 C17_2 H17_2 119.4 . . ?
C19_2 C18_2 C17_2 117.6(3) . . ?
C19_2 C18_2 C21_2 121.4(3) . . ?
C17_2 C18_2 C21_2 121.0(3) . . ?
C18_2 C19_2 C20_2 121.6(3) . . ?
C18_2 C19_2 H19_2 119.2 . . ?
C20_2 C19_2 H19_2 119.2 . . ?
C19_2 C20_2 C15_2 120.8(3) . . ?
C19_2 C20_2 H20_2 119.6 . . ?
C15_2 C20_2 H20_2 119.6 . . ?
C18_2 C21_2 H21A_2 109.5 . . ?
C18_2 C21_2 H21B_2 109.5 . . ?
H21A_2 C21_2 H21B_2 109.5 . . ?
C18_2 C21_2 H21C_2 109.5 . . ?
H21A_2 C21_2 H21C_2 109.5 . . ?
H21B_2 C21_2 H21C_2 109.5 . . ?
C23_2 C22_2 C27_2 118.0(3) . . ?
C23_2 C22_2 C14_2 120.2(2) . . ?
C27_2 C22_2 C14_2 121.8(3) . . ?
C22_2 C23_2 C24_2 120.2(3) . . ?
C22_2 C23_2 H23_2 119.9 . . ?
C24_2 C23_2 H23_2 119.9 . . ?
C25_2 C24_2 C23_2 121.4(3) . . ?
C25_2 C24_2 H24_2 119.3 . . ?
C23_2 C24_2 H24_2 119.3 . . ?
C26_2 C25_2 C24_2 117.7(3) . . ?
C26_2 C25_2 C28_2 121.4(3) . . ?
C24_2 C25_2 C28_2 121.0(3) . . ?
C27_2 C26_2 C25_2 121.3(3) . . ?
C27_2 C26_2 H26_2 119.3 . . ?
C25_2 C26_2 H26_2 119.3 . . ?
C26_2 C27_2 C22_2 121.4(3) . . ?
C26_2 C27_2 H27_2 119.3 . . ?
C22_2 C27_2 H27_2 119.3 . . ?
C25_2 C28_2 H28A_2 109.5 . . ?
C25_2 C28_2 H28B_2 109.5 . . ?
H28A_2 C28_2 H28B_2 109.5 . . ?
C25_2 C28_2 H28C_2 109.5 . . ?
H28A_2 C28_2 H28C_2 109.5 . . ?
H28B_2 C28_2 H28C_2 109.5 . . ?
O1_2 C29_2 C30_2 106.9(2) . . ?
O1_2 C29_2 H29A_2 110.3 . . ?
C30_2 C29_2 H29A_2 110.3 . . ?
O1_2 C29_2 H29B_2 110.3 . . ?
C30_2 C29_2 H29B_2 110.3 . . ?
H29A_2 C29_2 H29B_2 108.6 . . ?
C29_2 C30_2 C31_2 115.3(2) . . ?
C29_2 C30_2 H30A_2 108.4 . . ?
C31_2 C30_2 H30A_2 108.4 . . ?
C29_2 C30_2 H30B_2 108.4 . . ?
C31_2 C30_2 H30B_2 108.4 . . ?
H30A_2 C30_2 H30B_2 107.5 . . ?
C33_2 C31_2 C30_2 112.1(3) . . ?
C33_2 C31_2 C32_2 110.8(3) . . ?
C30_2 C31_2 C32_2 109.9(3) . . ?
C33_2 C31_2 H31_2 108.0 . . ?
C30_2 C31_2 H31_2 108.0 . . ?
C32_2 C31_2 H31_2 108.0 . . ?
C31_2 C32_2 H32A_2 109.5 . . ?
C31_2 C32_2 H32B_2 109.5 . . ?
H32A_2 C32_2 H32B_2 109.5 . . ?
C31_2 C32_2 H32C_2 109.5 . . ?
H32A_2 C32_2 H32C_2 109.5 . . ?
H32B_2 C32_2 H32C_2 109.5 . . ?
C31_2 C33_2 H33A_2 109.5 . . ?
C31_2 C33_2 H33B_2 109.5 . . ?
H33A_2 C33_2 H33B_2 109.5 . . ?
C31_2 C33_2 H33C_2 109.5 . . ?
H33A_2 C33_2 H33C_2 109.5 . . ?
H33B_2 C33_2 H33C_2 109.5 . . ?
O2_2 C34_2 C35_2 111.2(6) . . ?
O2_2 C34_2 H34A_2 109.4 . . ?
C35_2 C34_2 H34A_2 109.4 . . ?
O2_2 C34_2 H34B_2 109.4 . . ?
C35_2 C34_2 H34B_2 109.4 . . ?
H34A_2 C34_2 H34B_2 108.0 . . ?
C36_2 C35_2 C34_2 112.9(7) . . ?
C36_2 C35_2 H35A_2 109.0 . . ?
C34_2 C35_2 H35A_2 109.0 . . ?
C36_2 C35_2 H35B_2 109.0 . . ?
C34_2 C35_2 H35B_2 109.0 . . ?
H35A_2 C35_2 H35B_2 107.8 . . ?
C35_2 C36_2 C38_2 113.7(6) . . ?
C35_2 C36_2 C37_2 106.8(7) . . ?
C38_2 C36_2 C37_2 110.9(7) . . ?
C35_2 C36_2 H36_2 108.4 . . ?
C38_2 C36_2 H36_2 108.4 . . ?
C37_2 C36_2 H36_2 108.4 . . ?
C36_2 C37_2 H37A_2 109.5 . . ?
C36_2 C37_2 H37B_2 109.5 . . ?
H37A_2 C37_2 H37B_2 109.5 . . ?
C36_2 C37_2 H37C_2 109.5 . . ?
H37A_2 C37_2 H37C_2 109.5 . . ?
H37B_2 C37_2 H37C_2 109.5 . . ?
C36_2 C38_2 H38A_2 109.5 . . ?
C36_2 C38_2 H38B_2 109.5 . . ?
H38A_2 C38_2 H38B_2 109.5 . . ?
C36_2 C38_2 H38C_2 109.5 . . ?
H38A_2 C38_2 H38C_2 109.5 . . ?
H38B_2 C38_2 H38C_2 109.5 . . ?
O2_2 C34B_2 C35B_2 108.2(12) . . ?
O2_2 C34B_2 H34C_2 110.1 . . ?
C35B_2 C34B_2 H34C_2 110.1 . . ?
O2_2 C34B_2 H34D_2 110.1 . . ?
C35B_2 C34B_2 H34D_2 110.1 . . ?
H34C_2 C34B_2 H34D_2 108.4 . . ?
C34B_2 C35B_2 C36B_2 109.4(10) . . ?
C34B_2 C35B_2 H35C_2 109.8 . . ?
C36B_2 C35B_2 H35C_2 109.8 . . ?
C34B_2 C35B_2 H35D_2 109.8 . . ?
C36B_2 C35B_2 H35D_2 109.8 . . ?
H35C_2 C35B_2 H35D_2 108.2 . . ?
C38B_2 C36B_2 C35B_2 110.9(13) . . ?
C38B_2 C36B_2 C37B_2 110.9(13) . . ?
C35B_2 C36B_2 C37B_2 106.0(10) . . ?
C38B_2 C36B_2 H36B_2 109.7 . . ?
C35B_2 C36B_2 H36B_2 109.7 . . ?
C37B_2 C36B_2 H36B_2 109.7 . . ?
C36B_2 C37B_2 H37D_2 109.5 . . ?
C36B_2 C37B_2 H37E_2 109.5 . . ?
H37D_2 C37B_2 H37E_2 109.5 . . ?
C36B_2 C37B_2 H37F_2 109.5 . . ?
H37D_2 C37B_2 H37F_2 109.5 . . ?
H37E_2 C37B_2 H37F_2 109.5 . . ?
C36B_2 C38B_2 H38D_2 109.5 . . ?
C36B_2 C38B_2 H38E_2 109.5 . . ?
H38D_2 C38B_2 H38E_2 109.5 . . ?
C36B_2 C38B_2 H38F_2 109.5 . . ?
H38D_2 C38B_2 H38F_2 109.5 . . ?
H38E_2 C38B_2 H38F_2 109.5 . . ?
O2_2 C34C_2 C35C_2 92.5(10) . . ?
O2_2 C34C_2 H34E_2 113.2 . . ?
C35C_2 C34C_2 H34E_2 113.2 . . ?
O2_2 C34C_2 H34F_2 113.2 . . ?
C35C_2 C34C_2 H34F_2 113.2 . . ?
H34E_2 C34C_2 H34F_2 110.5 . . ?
C36C_2 C35C_2 C34C_2 114.5(16) . . ?
C36C_2 C35C_2 H35E_2 108.6 . . ?
C34C_2 C35C_2 H35E_2 108.6 . . ?
C36C_2 C35C_2 H35F_2 108.6 . . ?
C34C_2 C35C_2 H35F_2 108.6 . . ?
H35E_2 C35C_2 H35F_2 107.6 . . ?
C38C_2 C36C_2 C35C_2 117(2) . . ?
C38C_2 C36C_2 C37C_2 118.0(19) . . ?
C35C_2 C36C_2 C37C_2 110.5(17) . . ?
C38C_2 C36C_2 H36C_2 102.7 . . ?
C35C_2 C36C_2 H36C_2 102.7 . . ?
C37C_2 C36C_2 H36C_2 102.7 . . ?
C36C_2 C37C_2 H37G_2 109.5 . . ?
C36C_2 C37C_2 H37H_2 109.5 . . ?
H37G_2 C37C_2 H37H_2 109.5 . . ?
C36C_2 C37C_2 H37I_2 109.5 . . ?
H37G_2 C37C_2 H37I_2 109.5 . . ?
H37H_2 C37C_2 H37I_2 109.5 . . ?
C36C_2 C38C_2 H38G_2 109.5 . . ?
C36C_2 C38C_2 H38H_2 109.5 . . ?
H38G_2 C38C_2 H38H_2 109.5 . . ?
C36C_2 C38C_2 H38I_2 109.5 . . ?
H38G_2 C38C_2 H38I_2 109.5 . . ?
H38H_2 C38C_2 H38I_2 109.5 . . ?

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
C4_1 S1_1 C1_1 C2_1 0.1(2) . . . . ?
C4_1 S1_1 C1_1 C15_1 -178.9(2) . . . . ?
C15_1 C1_1 C2_1 C3_1 178.9(3) . . . . ?
S1_1 C1_1 C2_1 C3_1 0.0(3) . . . . ?
C1_1 C2_1 C3_1 C4_1 -0.1(4) . . . . ?
C1_1 C2_1 C3_1 C12_1 -179.3(3) . . . . ?
C2_1 C3_1 C4_1 C5_1 -178.1(2) . . . . ?
C12_1 C3_1 C4_1 C5_1 1.2(4) . . . . ?
C2_1 C3_1 C4_1 S1_1 0.2(3) . . . . ?
C12_1 C3_1 C4_1 S1_1 179.5(2) . . . . ?
C1_1 S1_1 C4_1 C3_1 -0.1(2) . . . . ?
C1_1 S1_1 C4_1 C5_1 178.1(2) . . . . ?
C3_1 C4_1 C5_1 C6_1 -180.0(3) . . . . ?
S1_1 C4_1 C5_1 C6_1 2.0(4) . . . . ?
C3_1 C4_1 C5_1 C10_1 -1.2(4) . . . . ?
S1_1 C4_1 C5_1 C10_1 -179.27(19) . . . . ?
C10_1 C5_1 C6_1 C7_1 -0.3(4) . . . . ?
C4_1 C5_1 C6_1 C7_1 178.5(3) . . . . ?
C29_1 O1_1 C7_1 C6_1 -4.0(4) . . . . ?
C29_1 O1_1 C7_1 C8_1 175.7(2) . . . . ?
C5_1 C6_1 C7_1 O1_1 179.6(2) . . . . ?
C5_1 C6_1 C7_1 C8_1 0.0(4) . . . . ?
C34_1 O2_1 C8_1 C9_1 3.8(4) . . . . ?
C34_1 O2_1 C8_1 C7_1 -176.5(2) . . . . ?
O1_1 C7_1 C8_1 C9_1 -179.7(2) . . . . ?
C6_1 C7_1 C8_1 C9_1 0.0(4) . . . . ?
O1_1 C7_1 C8_1 O2_1 0.6(3) . . . . ?
C6_1 C7_1 C8_1 O2_1 -179.8(2) . . . . ?
O2_1 C8_1 C9_1 C10_1 -180.0(2) . . . . ?
C7_1 C8_1 C9_1 C10_1 0.3(4) . . . . ?
C8_1 C9_1 C10_1 C11_1 179.9(2) . . . . ?
C8_1 C9_1 C10_1 C5_1 -0.5(4) . . . . ?
C6_1 C5_1 C10_1 C9_1 0.5(4) . . . . ?
C4_1 C5_1 C10_1 C9_1 -178.3(2) . . . . ?
C6_1 C5_1 C10_1 C11_1 -179.9(2) . . . . ?
C4_1 C5_1 C10_1 C11_1 1.3(4) . . . . ?
C9_1 C10_1 C11_1 C12_1 178.2(3) . . . . ?
C5_1 C10_1 C11_1 C12_1 -1.4(4) . . . . ?
C9_1 C10_1 C11_1 S2_1 -3.1(4) . . . . ?
C5_1 C10_1 C11_1 S2_1 177.34(19) . . . . ?
C14_1 S2_1 C11_1 C12_1 -0.8(2) . . . . ?
C14_1 S2_1 C11_1 C10_1 -179.7(2) . . . . ?
C10_1 C11_1 C12_1 C13_1 -179.9(2) . . . . ?
S2_1 C11_1 C12_1 C13_1 1.2(3) . . . . ?
C10_1 C11_1 C12_1 C3_1 1.3(4) . . . . ?
S2_1 C11_1 C12_1 C3_1 -177.6(2) . . . . ?
C4_1 C3_1 C12_1 C11_1 -1.1(4) . . . . ?
C2_1 C3_1 C12_1 C11_1 178.0(3) . . . . ?
C4_1 C3_1 C12_1 C13_1 -179.7(3) . . . . ?
C2_1 C3_1 C12_1 C13_1 -0.6(5) . . . . ?
C11_1 C12_1 C13_1 C14_1 -1.1(4) . . . . ?
C3_1 C12_1 C13_1 C14_1 177.6(3) . . . . ?
C12_1 C13_1 C14_1 C22_1 -176.1(3) . . . . ?
C12_1 C13_1 C14_1 S2_1 0.4(3) . . . . ?
C11_1 S2_1 C14_1 C13_1 0.3(2) . . . . ?
C11_1 S2_1 C14_1 C22_1 177.1(2) . . . . ?
C2_1 C1_1 C15_1 C16_1 179.4(3) . . . . ?
S1_1 C1_1 C15_1 C16_1 -1.9(4) . . . . ?
C2_1 C1_1 C15_1 C20_1 -2.5(5) . . . . ?
S1_1 C1_1 C15_1 C20_1 176.2(2) . . . . ?
C20_1 C15_1 C16_1 C17_1 -1.1(5) . . . . ?
C1_1 C15_1 C16_1 C17_1 177.0(3) . . . . ?
C15_1 C16_1 C17_1 C18_1 0.5(5) . . . . ?
C16_1 C17_1 C18_1 C19_1 1.1(5) . . . . ?
C16_1 C17_1 C18_1 C21_1 -178.0(3) . . . . ?
C17_1 C18_1 C19_1 C20_1 -1.9(5) . . . . ?
C21_1 C18_1 C19_1 C20_1 177.1(3) . . . . ?
C18_1 C19_1 C20_1 C15_1 1.4(6) . . . . ?
C16_1 C15_1 C20_1 C19_1 0.2(5) . . . . ?
C1_1 C15_1 C20_1 C19_1 -178.0(3) . . . . ?
C13_1 C14_1 C22_1 C23_1 -26.0(5) . . . . ?
S2_1 C14_1 C22_1 C23_1 157.8(3) . . . . ?
C13_1 C14_1 C22_1 C27_1 151.0(3) . . . . ?
S2_1 C14_1 C22_1 C27_1 -25.2(4) . . . . ?
C27_1 C22_1 C23_1 C24_1 -1.8(5) . . . . ?
C14_1 C22_1 C23_1 C24_1 175.3(3) . . . . ?
C22_1 C23_1 C24_1 C25_1 0.4(5) . . . . ?
C23_1 C24_1 C25_1 C26_1 1.4(5) . . . . ?
C23_1 C24_1 C25_1 C28_1 -178.5(3) . . . . ?
C24_1 C25_1 C26_1 C27_1 -1.9(4) . . . . ?
C28_1 C25_1 C26_1 C27_1 178.1(3) . . . . ?
C25_1 C26_1 C27_1 C22_1 0.6(4) . . . . ?
C23_1 C22_1 C27_1 C26_1 1.3(4) . . . . ?
C14_1 C22_1 C27_1 C26_1 -175.8(3) . . . . ?
C7_1 O1_1 C29_1 C30_1 176.0(2) . . . . ?
O1_1 C29_1 C30_1 C31_1 67.8(3) . . . . ?
C29_1 C30_1 C31_1 C33_1 62.1(4) . . . . ?
C29_1 C30_1 C31_1 C32_1 -175.6(3) . . . . ?
C8_1 O2_1 C34_1 C35_1 178.6(2) . . . . ?
O2_1 C34_1 C35_1 C36_1 -68.8(3) . . . . ?
C34_1 C35_1 C36_1 C37_1 -65.0(4) . . . . ?
C34_1 C35_1 C36_1 C38_1 171.5(3) . . . . ?
C4_2 S1_2 C1_2 C2_2 -1.0(2) . . . . ?
C4_2 S1_2 C1_2 C15_2 -179.4(2) . . . . ?
C15_2 C1_2 C2_2 C3_2 179.0(3) . . . . ?
S1_2 C1_2 C2_2 C3_2 0.8(3) . . . . ?
C1_2 C2_2 C3_2 C4_2 -0.2(4) . . . . ?
C1_2 C2_2 C3_2 C12_2 -179.9(3) . . . . ?
C2_2 C3_2 C4_2 C5_2 179.6(2) . . . . ?
C12_2 C3_2 C4_2 C5_2 -0.6(4) . . . . ?
C2_2 C3_2 C4_2 S1_2 -0.6(3) . . . . ?
C12_2 C3_2 C4_2 S1_2 179.2(2) . . . . ?
C1_2 S1_2 C4_2 C3_2 0.9(2) . . . . ?
C1_2 S1_2 C4_2 C5_2 -179.3(2) . . . . ?
C3_2 C4_2 C5_2 C6_2 -179.7(3) . . . . ?
S1_2 C4_2 C5_2 C6_2 0.6(4) . . . . ?
C3_2 C4_2 C5_2 C10_2 0.1(4) . . . . ?
S1_2 C4_2 C5_2 C10_2 -179.7(2) . . . . ?
C10_2 C5_2 C6_2 C7_2 0.5(4) . . . . ?
C4_2 C5_2 C6_2 C7_2 -179.7(3) . . . . ?
C29_2 O1_2 C7_2 C6_2 -4.1(4) . . . . ?
C29_2 O1_2 C7_2 C8_2 174.3(2) . . . . ?
C5_2 C6_2 C7_2 O1_2 179.6(2) . . . . ?
C5_2 C6_2 C7_2 C8_2 1.3(4) . . . . ?
C34B_2 O2_2 C8_2 C9_2 18.1(16) . . . . ?
C34C_2 O2_2 C8_2 C9_2 6.3(7) . . . . ?
C34_2 O2_2 C8_2 C9_2 6.3(7) . . . . ?
C34B_2 O2_2 C8_2 C7_2 -161.3(16) . . . . ?
C34C_2 O2_2 C8_2 C7_2 -173.0(6) . . . . ?
C34_2 O2_2 C8_2 C7_2 -173.0(6) . . . . ?
O1_2 C7_2 C8_2 C9_2 179.0(2) . . . . ?
C6_2 C7_2 C8_2 C9_2 -2.5(4) . . . . ?
O1_2 C7_2 C8_2 O2_2 -1.6(3) . . . . ?
C6_2 C7_2 C8_2 O2_2 176.9(2) . . . . ?
O2_2 C8_2 C9_2 C10_2 -177.5(2) . . . . ?
C7_2 C8_2 C9_2 C10_2 1.8(4) . . . . ?
C8_2 C9_2 C10_2 C5_2 0.1(4) . . . . ?
C8_2 C9_2 C10_2 C11_2 179.8(3) . . . . ?
C6_2 C5_2 C10_2 C9_2 -1.3(4) . . . . ?
C4_2 C5_2 C10_2 C9_2 179.0(2) . . . . ?
C6_2 C5_2 C10_2 C11_2 179.0(2) . . . . ?
C4_2 C5_2 C10_2 C11_2 -0.7(4) . . . . ?
C9_2 C10_2 C11_2 C12_2 -177.6(3) . . . . ?
C5_2 C10_2 C11_2 C12_2 2.1(4) . . . . ?
C9_2 C10_2 C11_2 S2_2 -0.4(4) . . . . ?
C5_2 C10_2 C11_2 S2_2 179.3(2) . . . . ?
C14_2 S2_2 C11_2 C12_2 0.8(2) . . . . ?
C14_2 S2_2 C11_2 C10_2 -176.8(2) . . . . ?
C10_2 C11_2 C12_2 C13_2 177.1(2) . . . . ?
S2_2 C11_2 C12_2 C13_2 -0.5(3) . . . . ?
C10_2 C11_2 C12_2 C3_2 -2.6(4) . . . . ?
S2_2 C11_2 C12_2 C3_2 179.8(2) . . . . ?
C4_2 C3_2 C12_2 C11_2 1.8(4) . . . . ?
C2_2 C3_2 C12_2 C11_2 -178.4(3) . . . . ?
C4_2 C3_2 C12_2 C13_2 -177.9(3) . . . . ?
C2_2 C3_2 C12_2 C13_2 1.9(5) . . . . ?
C11_2 C12_2 C13_2 C14_2 -0.2(3) . . . . ?
C3_2 C12_2 C13_2 C14_2 179.5(3) . . . . ?
C12_2 C13_2 C14_2 C22_2 -177.8(3) . . . . ?
C12_2 C13_2 C14_2 S2_2 0.8(3) . . . . ?
C11_2 S2_2 C14_2 C13_2 -0.9(2) . . . . ?
C11_2 S2_2 C14_2 C22_2 177.8(2) . . . . ?
C2_2 C1_2 C15_2 C16_2 167.3(3) . . . . ?
S1_2 C1_2 C15_2 C16_2 -14.7(4) . . . . ?
C2_2 C1_2 C15_2 C20_2 -13.1(5) . . . . ?
S1_2 C1_2 C15_2 C20_2 165.0(3) . . . . ?
C20_2 C15_2 C16_2 C17_2 -0.1(5) . . . . ?
C1_2 C15_2 C16_2 C17_2 179.6(3) . . . . ?
C15_2 C16_2 C17_2 C18_2 -0.4(6) . . . . ?
C16_2 C17_2 C18_2 C19_2 0.5(6) . . . . ?
C16_2 C17_2 C18_2 C21_2 -178.5(4) . . . . ?
C17_2 C18_2 C19_2 C20_2 -0.2(6) . . . . ?
C21_2 C18_2 C19_2 C20_2 178.8(4) . . . . ?
C18_2 C19_2 C20_2 C15_2 -0.3(6) . . . . ?
C16_2 C15_2 C20_2 C19_2 0.5(5) . . . . ?
C1_2 C15_2 C20_2 C19_2 -179.2(3) . . . . ?
C13_2 C14_2 C22_2 C23_2 16.0(5) . . . . ?
S2_2 C14_2 C22_2 C23_2 -162.5(2) . . . . ?
C13_2 C14_2 C22_2 C27_2 -165.1(3) . . . . ?
S2_2 C14_2 C22_2 C27_2 16.4(4) . . . . ?
C27_2 C22_2 C23_2 C24_2 1.4(5) . . . . ?
C14_2 C22_2 C23_2 C24_2 -179.7(3) . . . . ?
C22_2 C23_2 C24_2 C25_2 -2.2(5) . . . . ?
C23_2 C24_2 C25_2 C26_2 1.3(5) . . . . ?
C23_2 C24_2 C25_2 C28_2 -178.0(3) . . . . ?
C24_2 C25_2 C26_2 C27_2 0.4(5) . . . . ?
C28_2 C25_2 C26_2 C27_2 179.7(3) . . . . ?
C25_2 C26_2 C27_2 C22_2 -1.2(5) . . . . ?
C23_2 C22_2 C27_2 C26_2 0.3(5) . . . . ?
C14_2 C22_2 C27_2 C26_2 -178.7(3) . . . . ?
C7_2 O1_2 C29_2 C30_2 -179.8(2) . . . . ?
O1_2 C29_2 C30_2 C31_2 63.9(3) . . . . ?
C29_2 C30_2 C31_2 C33_2 64.5(3) . . . . ?
C29_2 C30_2 C31_2 C32_2 -171.8(3) . . . . ?
C8_2 O2_2 C34_2 C35_2 -177.3(6) . . . . ?
O2_2 C34_2 C35_2 C36_2 -73.9(10) . . . . ?
C34_2 C35_2 C36_2 C38_2 -67.2(8) . . . . ?
C34_2 C35_2 C36_2 C37_2 170.0(6) . . . . ?
C8_2 O2_2 C34B_2 C35B_2 166.1(14) . . . . ?
O2_2 C34B_2 C35B_2 C36B_2 -174.3(19) . . . . ?
C34B_2 C35B_2 C36B_2 C38B_2 68(2) . . . . ?
C34B_2 C35B_2 C36B_2 C37B_2 -171(2) . . . . ?
C8_2 O2_2 C34C_2 C35C_2 158.8(18) . . . . ?
O2_2 C34C_2 C35C_2 C36C_2 173(3) . . . . ?
C34C_2 C35C_2 C36C_2 C38C_2 -54(4) . . . . ?
C34C_2 C35C_2 C36C_2 C37C_2 167(3) . . . . ?

_refine_diff_density_max         1.063
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.071



