# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1_a_pl
_database_code_depnum_ccdc_archive 'CCDC 2085840'
loop_
_audit_author_name
_audit_author_address
'Jeffery Bertke'
;Georgetown University
United States of America
;
_audit_update_record             
;
2021-05-25 deposited with the CCDC.	2021-11-26 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_RINTA01_1_a_pl              
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: For this crystal, mean I/sigma(I) was less than 2 for reflections 
beyond 1 angstrom resolution.  Reflections between 1 and 0.83 angstrom 
resolution were used for least-squares refinement to improve the 
data-to-variable ratio at the expense of agreement factors.  Additionally, 
this crystal was refined as a pseudo-merohedral twin.
;
_vrf_PLAT020_1_a_pl              
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.270 Report
RESPONSE: For this crystal, mean I/sigma(I) was less than 2 for reflections 
beyond 1 angstrom resolution.  Reflections between 1 and 0.83 angstrom 
resolution were used for least-squares refinement to improve the 
data-to-variable ratio at the expense of agreement factors.  Additionally, 
this crystal was refined as a pseudo-merohedral twin.
;
_vrf_PLAT340_1_a_pl              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01434 Ang.  
RESPONSE: For this crystal, mean I/sigma(I) was less than 2 for reflections 
beyond 1 angstrom resolution.  Reflections between 1 and 0.83 angstrom 
resolution were used for least-squares refinement to improve the 
data-to-variable ratio at the expense of agreement factors.  Additionally, 
this crystal was refined as a pseudo-merohedral twin.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H54 S4'
_chemical_formula_sum            'C50 H54 S4'
_chemical_formula_weight         783.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   9.185(7)
_cell_length_b                   12.053(9)
_cell_length_c                   19.519(14)
_cell_angle_alpha                76.378(12)
_cell_angle_beta                 89.717(12)
_cell_angle_gamma                89.993(13)
_cell_volume                     2100(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1321
_cell_measurement_theta_min      2.82
_cell_measurement_theta_max      15.88
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_F_000             836
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.034
_exptl_absorpt_coefficient_mu    0.261
_shelx_estimated_absorpt_T_min   0.919
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5612
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS V2016/2 (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_measurement_device       'Bruker APEX DUO/ApexII CCD'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35103
_diffrn_reflns_av_unetI/netI     0.2335
_diffrn_reflns_av_R_equivalents  0.2698
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.147
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7687
_reflns_number_gt                3703
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'APEX3 V2016.5-0 (Bruker, 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2005)'
_computing_data_reduction        
; 
SAINT V8.37A, XPREP v2014/2, SADABS V2016/2 (Bruker, 2016) 
;
_computing_structure_solution    'SHELX-2014-5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELX-2018-3 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXLE v932 (Hubschle, 2011)'
_computing_publication_material  'XCIF V2014-2 (Bruker, 2014)'
_refine_special_details          
;
 Refined as a 2-component twin.

Structure was phased by intrinsic methods (Sheldrick, 2015).  Systematic 
conditions suggested the ambiguous space group.  The space group choice 
was confirmed by successful convergence of the full-matrix least-squares 
refinement on F².  The final map had no significant features.  A final 
analysis of variance between observed and calculated structure factors 
showed some dependence on amplitude and little dependence on resolution. 

For the data crystal, mean I/σ(I) was less than 2 for reflections beyond 
1Å resolution.  Reflections between 1 and 0.83Å resolution were used 
for least-squares refinement to improve the data-to-variable ratio at the 
expense of agreement factors.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     intrinsic
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.021(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7687
_refine_ls_number_parameters     489
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2140
_refine_ls_R_factor_gt           0.1047
_refine_ls_wR_factor_ref         0.2547
_refine_ls_wR_factor_gt          0.2080
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.8901(3) 0.1069(2) 0.18990(14) 0.0383(7) Uani 1 1 d . . . . .
S2 S 0.8081(3) 0.5424(2) 0.32881(15) 0.0435(8) Uani 1 1 d . . . . .
S3 S -0.2950(3) 0.4043(2) 0.68853(15) 0.0435(7) Uani 1 1 d . . . . .
S4 S -0.3916(3) -0.1378(2) 0.80987(14) 0.0391(7) Uani 1 1 d . . . . .
C1 C 0.9771(10) 0.1449(8) 0.3182(5) 0.032(2) Uani 1 1 d . . . . .
C2 C 0.6069(13) 0.4288(9) 0.0954(6) 0.052(3) Uani 1 1 d . . . . .
H2 H 0.515470 0.413691 0.071528 0.062 Uiso 1 1 calc R U . . .
C3 C 0.8456(10) 0.1383(7) 0.3548(5) 0.031(2) Uani 1 1 d . . . . .
H3 H 0.783291 0.074498 0.357368 0.038 Uiso 1 1 calc R U . . .
C4 C 0.8038(10) 0.2262(8) 0.3884(5) 0.031(2) Uani 1 1 d . . . . .
C5 C 0.8956(10) 0.3197(8) 0.3840(5) 0.030(2) Uani 1 1 d . . . . .
C6 C 1.0357(12) 0.3174(8) 0.3552(5) 0.039(3) Uani 1 1 d . . . . .
H6 H 1.103566 0.375662 0.357934 0.047 Uiso 1 1 calc R U . . .
C7 C 1.0773(11) 0.2291(8) 0.3221(5) 0.041(3) Uani 1 1 d . . . . .
H7 H 1.172408 0.227879 0.302881 0.049 Uiso 1 1 calc R U . . .
C8 C 1.0029(11) 0.0670(8) 0.2694(5) 0.034(2) Uani 1 1 d . . . . .
H8A H 0.980222 -0.012564 0.294522 0.041 Uiso 1 1 calc R U . . .
H8B H 1.106916 0.070301 0.255524 0.041 Uiso 1 1 calc R U . . .
C9 C 0.5396(11) 0.2175(8) 0.4454(5) 0.036(2) Uani 1 1 d . . . . .
C10 C 0.8471(11) 0.4271(8) 0.4053(5) 0.041(3) Uani 1 1 d . . . . .
H10A H 0.924426 0.451781 0.433587 0.050 Uiso 1 1 calc R U . . .
H10B H 0.758612 0.410231 0.435127 0.050 Uiso 1 1 calc R U . . .
C11 C 0.9613(11) 0.2475(8) 0.1469(5) 0.036(2) Uani 1 1 d . . . . .
H11A H 1.047470 0.263063 0.173448 0.043 Uiso 1 1 calc R U . . .
H11B H 0.994945 0.245200 0.098966 0.043 Uiso 1 1 calc R U . . .
C12 C -0.5296(11) 0.2091(8) 0.6530(5) 0.036(3) Uani 1 1 d . . . . .
H12 H -0.597533 0.269400 0.650477 0.043 Uiso 1 1 calc R U . . .
C13 C 0.8543(12) 0.3476(8) 0.1404(5) 0.044(3) Uani 1 1 d . . . . .
C14 C 0.8119(11) 0.3684(8) 0.2122(5) 0.033(2) Uani 1 1 d . . . . .
H14A H 0.901317 0.381187 0.237406 0.039 Uiso 1 1 calc R U . . .
H14B H 0.763177 0.299308 0.240500 0.039 Uiso 1 1 calc R U . . .
C15 C -0.5702(10) 0.0974(8) 0.6831(5) 0.035(2) Uani 1 1 d . . . . .
H15 H -0.664268 0.082236 0.703638 0.042 Uiso 1 1 calc R U . . .
C16 C 0.3257(10) 0.3017(8) 0.4911(5) 0.035(2) Uani 1 1 d . . . . .
H16 H 0.375407 0.372743 0.483430 0.042 Uiso 1 1 calc R U . . .
C17 C -0.1549(11) 0.1640(8) 0.5858(5) 0.034(2) Uani 1 1 d . . . . .
C18 C 0.7096(11) 0.4718(7) 0.2064(5) 0.038(2) Uani 1 1 d . . . . .
C19 C 0.5716(10) 0.4461(9) 0.1690(5) 0.043(3) Uani 1 1 d . . . . .
H19A H 0.524545 0.376380 0.197547 0.052 Uiso 1 1 calc R U . . .
H19B H 0.502243 0.510171 0.164855 0.052 Uiso 1 1 calc R U . . .
C20 C 0.7132(11) 0.3272(9) 0.1020(6) 0.045(3) Uani 1 1 d . . . . .
H20A H 0.737900 0.317143 0.054414 0.053 Uiso 1 1 calc R U . . .
H20B H 0.665308 0.256325 0.128561 0.053 Uiso 1 1 calc R U . . .
C21 C 0.9270(12) 0.4569(8) 0.0971(5) 0.047(3) Uani 1 1 d . . . . .
H21A H 1.016251 0.472794 0.121383 0.056 Uiso 1 1 calc R U . . .
H21B H 0.955757 0.445464 0.050279 0.056 Uiso 1 1 calc R U . . .
C22 C 0.8253(13) 0.5576(9) 0.0876(6) 0.051(3) Uani 1 1 d . . . . .
H22 H 0.874682 0.627093 0.058656 0.061 Uiso 1 1 calc R U . . .
C23 C 0.7846(13) 0.5783(8) 0.1613(6) 0.049(3) Uani 1 1 d . . . . .
H23A H 0.873671 0.595392 0.185320 0.059 Uiso 1 1 calc R U . . .
H23B H 0.718437 0.644734 0.155409 0.059 Uiso 1 1 calc R U . . .
C24 C 0.6847(14) 0.5352(9) 0.0509(6) 0.061(3) Uani 1 1 d . . . . .
H24A H 0.708043 0.522971 0.003620 0.073 Uiso 1 1 calc R U . . .
H24B H 0.619616 0.602244 0.044753 0.073 Uiso 1 1 calc R U . . .
C25 C 0.6653(10) 0.4883(8) 0.2799(5) 0.035(2) Uani 1 1 d . . . . .
H25A H 0.630929 0.414083 0.308832 0.042 Uiso 1 1 calc R U . . .
H25B H 0.582032 0.541872 0.273935 0.042 Uiso 1 1 calc R U . . .
C26 C 0.6620(11) 0.2223(8) 0.4201(5) 0.035(2) Uani 1 1 d . . . . .
C27 C 0.3945(10) 0.2086(7) 0.4737(5) 0.030(2) Uani 1 1 d . . . . .
C28 C 0.1868(11) 0.2925(8) 0.5191(5) 0.039(3) Uani 1 1 d . . . . .
H28 H 0.142105 0.357341 0.529987 0.047 Uiso 1 1 calc R U . . .
C29 C 0.1095(11) 0.1875(8) 0.5318(5) 0.032(2) Uani 1 1 d . . . . .
C30 C 0.1805(12) 0.0951(8) 0.5132(5) 0.037(3) Uani 1 1 d . . . . .
H30 H 0.131199 0.024133 0.519111 0.044 Uiso 1 1 calc R U . . .
C31 C 0.3199(11) 0.1061(8) 0.4867(5) 0.034(2) Uani 1 1 d . . . . .
H31 H 0.366532 0.041127 0.476970 0.041 Uiso 1 1 calc R U . . .
C32 C -0.0357(13) 0.1735(9) 0.5608(5) 0.042(3) Uani 1 1 d . . . . .
C33 C -0.2992(10) 0.1437(8) 0.6176(5) 0.037(2) Uani 1 1 d . . . . .
C34 C -0.3902(11) 0.2325(8) 0.6268(5) 0.035(2) Uani 1 1 d . . . . .
C35 C -0.4752(11) 0.0068(8) 0.6839(5) 0.033(2) Uani 1 1 d . . . . .
C36 C -0.3414(10) 0.0317(8) 0.6484(5) 0.035(2) Uani 1 1 d . . . . .
H36 H -0.277947 -0.029149 0.645343 0.043 Uiso 1 1 calc R U . . .
C37 C -0.3349(11) 0.3552(8) 0.6093(5) 0.043(3) Uani 1 1 d . . . . .
H37A H -0.409277 0.405563 0.581424 0.051 Uiso 1 1 calc R U . . .
H37B H -0.245589 0.360369 0.580150 0.051 Uiso 1 1 calc R U . . .
C38 C -0.5016(10) -0.1085(8) 0.7292(5) 0.038(3) Uani 1 1 d . . . . .
H38A H -0.479025 -0.166213 0.702084 0.045 Uiso 1 1 calc R U . . .
H38B H -0.605949 -0.115945 0.742366 0.045 Uiso 1 1 calc R U . . .
C39 C -0.1571(10) 0.3066(8) 0.7357(5) 0.040(3) Uani 1 1 d . . . . .
H39A H -0.124329 0.257364 0.704534 0.047 Uiso 1 1 calc R U . . .
H39B H -0.072217 0.352544 0.743576 0.047 Uiso 1 1 calc R U . . .
C40 C -0.2013(11) 0.2296(8) 0.8063(6) 0.041(3) Uani 1 1 d . . . . .
C41 C -0.3121(10) 0.1355(7) 0.7990(5) 0.028(2) Uani 1 1 d . . . . .
H41A H -0.402439 0.172212 0.777261 0.034 Uiso 1 1 calc R U . . .
H41B H -0.270709 0.090544 0.767167 0.034 Uiso 1 1 calc R U . . .
C42 C -0.3494(10) 0.0554(8) 0.8694(5) 0.033(2) Uani 1 1 d . . . . .
C43 C -0.4223(10) 0.1281(8) 0.9165(5) 0.039(3) Uani 1 1 d . . . . .
H43A H -0.511890 0.164638 0.893699 0.047 Uiso 1 1 calc R U . . .
H43B H -0.449139 0.078649 0.962878 0.047 Uiso 1 1 calc R U . . .
C44 C -0.3135(12) 0.2198(9) 0.9262(6) 0.047(3) Uani 1 1 d . . . . .
H44 H -0.360200 0.266023 0.956640 0.056 Uiso 1 1 calc R U . . .
C45 C -0.1773(12) 0.1634(9) 0.9635(6) 0.049(3) Uani 1 1 d . . . . .
H45A H -0.203676 0.113047 1.009697 0.058 Uiso 1 1 calc R U . . .
H45B H -0.108663 0.222298 0.971602 0.058 Uiso 1 1 calc R U . . .
C46 C -0.1055(11) 0.0925(9) 0.9154(5) 0.043(3) Uani 1 1 d . . . . .
H46 H -0.015097 0.055551 0.938479 0.052 Uiso 1 1 calc R U . . .
C47 C -0.0661(10) 0.1697(8) 0.8439(5) 0.039(3) Uani 1 1 d . . . . .
H47A H -0.019797 0.123467 0.814028 0.047 Uiso 1 1 calc R U . . .
H47B H 0.005207 0.227799 0.850535 0.047 Uiso 1 1 calc R U . . .
C48 C -0.2750(13) 0.2993(8) 0.8556(6) 0.050(3) Uani 1 1 d . . . . .
H48A H -0.207585 0.359428 0.862975 0.060 Uiso 1 1 calc R U . . .
H48B H -0.364292 0.336735 0.833023 0.060 Uiso 1 1 calc R U . . .
C49 C -0.2139(11) -0.0010(8) 0.9066(6) 0.042(3) Uani 1 1 d . . . . .
H49A H -0.168326 -0.050346 0.878552 0.051 Uiso 1 1 calc R U . . .
H49B H -0.240718 -0.049188 0.953372 0.051 Uiso 1 1 calc R U . . .
C50 C -0.4603(11) -0.0353(8) 0.8592(5) 0.036(2) Uani 1 1 d . . . . .
H50A H -0.546030 0.004259 0.834136 0.043 Uiso 1 1 calc R U . . .
H50B H -0.493827 -0.078520 0.906210 0.043 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.
;

_exptl_special_details           
; 
One distinct cell was identified using APEX3 (Bruker, 2016).  Seven 
frame series were integrated and filtered for statistical outliers 
using SAINT (Bruker, 2016) then corrected for absorption by integration 
using SAINT/SADABS v2014/2 (Bruker, 2016) to sort, merge, and scale 
the combined data.  No decay correction was applied.    
;

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 C11 1.825(9) . ?
S1 C8 1.838(9) . ?
S2 C10 1.821(10) . ?
S2 C25 1.834(9) . ?
S3 C37 1.820(10) . ?
S3 C39 1.827(9) . ?
S4 C38 1.838(10) . ?
S4 C50 1.845(9) . ?
C1 C7 1.386(13) . ?
C1 C3 1.393(13) . ?
C1 C8 1.505(12) . ?
C2 C19 1.533(14) . ?
C2 C24 1.543(15) . ?
C2 C20 1.548(14) . ?
C2 H2 1.0000 . ?
C3 C4 1.423(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(12) . ?
C4 C26 1.435(14) . ?
C5 C6 1.405(14) . ?
C5 C10 1.515(12) . ?
C6 C7 1.420(13) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C26 1.222(13) . ?
C9 C27 1.435(13) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C13 1.538(14) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C34 1.381(14) . ?
C12 C15 1.387(13) . ?
C12 H12 0.9500 . ?
C13 C14 1.530(13) . ?
C13 C21 1.539(14) . ?
C13 C20 1.549(14) . ?
C14 C18 1.543(12) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C35 1.395(13) . ?
C15 H15 0.9500 . ?
C16 C28 1.380(13) . ?
C16 C27 1.397(12) . ?
C16 H16 0.9500 . ?
C17 C32 1.192(14) . ?
C17 C33 1.457(14) . ?
C18 C19 1.533(13) . ?
C18 C23 1.536(14) . ?
C18 C25 1.546(13) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.509(14) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C24 1.536(16) . ?
C22 C23 1.561(15) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C27 C31 1.382(12) . ?
C28 C29 1.420(13) . ?
C28 H28 0.9500 . ?
C29 C30 1.409(13) . ?
C29 C32 1.440(15) . ?
C30 C31 1.373(14) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C33 C36 1.396(13) . ?
C33 C34 1.401(13) . ?
C34 C37 1.523(13) . ?
C35 C36 1.405(14) . ?
C35 C38 1.480(13) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.523(14) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C47 1.537(13) . ?
C40 C41 1.556(12) . ?
C40 C48 1.569(14) . ?
C41 C42 1.518(13) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C49 1.521(13) . ?
C42 C50 1.542(13) . ?
C42 C43 1.561(12) . ?
C43 C44 1.534(13) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C48 1.523(15) . ?
C44 C45 1.527(15) . ?
C44 H44 1.0000 . ?
C45 C46 1.555(13) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.527(14) . ?
C46 C49 1.544(14) . ?
C46 H46 1.0000 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 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
C11 S1 C8 102.5(4) . . ?
C10 S2 C25 105.9(5) . . ?
C37 S3 C39 105.7(5) . . ?
C38 S4 C50 104.0(5) . . ?
C7 C1 C3 120.0(9) . . ?
C7 C1 C8 120.5(9) . . ?
C3 C1 C8 119.3(9) . . ?
C19 C2 C24 110.2(9) . . ?
C19 C2 C20 109.4(8) . . ?
C24 C2 C20 107.0(9) . . ?
C19 C2 H2 110.1 . . ?
C24 C2 H2 110.1 . . ?
C20 C2 H2 110.1 . . ?
C1 C3 C4 120.6(9) . . ?
C1 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 119.3(9) . . ?
C5 C4 C26 121.1(8) . . ?
C3 C4 C26 119.2(8) . . ?
C4 C5 C6 119.0(8) . . ?
C4 C5 C10 122.5(9) . . ?
C6 C5 C10 118.4(8) . . ?
C5 C6 C7 120.9(9) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C1 C7 C6 119.0(10) . . ?
C1 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C1 C8 S1 111.6(6) . . ?
C1 C8 H8A 109.3 . . ?
S1 C8 H8A 109.3 . . ?
C1 C8 H8B 109.3 . . ?
S1 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C26 C9 C27 177.8(11) . . ?
C5 C10 S2 111.8(7) . . ?
C5 C10 H10A 109.3 . . ?
S2 C10 H10A 109.3 . . ?
C5 C10 H10B 109.3 . . ?
S2 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
C13 C11 S1 115.8(7) . . ?
C13 C11 H11A 108.3 . . ?
S1 C11 H11A 108.3 . . ?
C13 C11 H11B 108.3 . . ?
S1 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
C34 C12 C15 119.8(9) . . ?
C34 C12 H12 120.1 . . ?
C15 C12 H12 120.1 . . ?
C14 C13 C11 112.3(8) . . ?
C14 C13 C21 107.9(8) . . ?
C11 C13 C21 108.9(8) . . ?
C14 C13 C20 108.2(8) . . ?
C11 C13 C20 111.5(8) . . ?
C21 C13 C20 108.0(9) . . ?
C13 C14 C18 112.9(8) . . ?
C13 C14 H14A 109.0 . . ?
C18 C14 H14A 109.0 . . ?
C13 C14 H14B 109.0 . . ?
C18 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C12 C15 C35 121.2(9) . . ?
C12 C15 H15 119.4 . . ?
C35 C15 H15 119.4 . . ?
C28 C16 C27 121.2(9) . . ?
C28 C16 H16 119.4 . . ?
C27 C16 H16 119.4 . . ?
C32 C17 C33 176.0(11) . . ?
C19 C18 C23 109.4(8) . . ?
C19 C18 C14 106.8(7) . . ?
C23 C18 C14 108.8(9) . . ?
C19 C18 C25 108.2(8) . . ?
C23 C18 C25 111.9(8) . . ?
C14 C18 C25 111.6(8) . . ?
C2 C19 C18 111.2(9) . . ?
C2 C19 H19A 109.4 . . ?
C18 C19 H19A 109.4 . . ?
C2 C19 H19B 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C2 C20 C13 110.9(8) . . ?
C2 C20 H20A 109.5 . . ?
C13 C20 H20A 109.5 . . ?
C2 C20 H20B 109.5 . . ?
C13 C20 H20B 109.5 . . ?
H20A C20 H20B 108.0 . . ?
C22 C21 C13 111.1(9) . . ?
C22 C21 H21A 109.4 . . ?
C13 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C13 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 C24 110.8(9) . . ?
C21 C22 C23 109.4(8) . . ?
C24 C22 C23 108.4(10) . . ?
C21 C22 H22 109.4 . . ?
C24 C22 H22 109.4 . . ?
C23 C22 H22 109.4 . . ?
C18 C23 C22 109.9(8) . . ?
C18 C23 H23A 109.7 . . ?
C22 C23 H23A 109.7 . . ?
C18 C23 H23B 109.7 . . ?
C22 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C22 C24 C2 109.9(9) . . ?
C22 C24 H24A 109.7 . . ?
C2 C24 H24A 109.7 . . ?
C22 C24 H24B 109.7 . . ?
C2 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C18 C25 S2 115.9(7) . . ?
C18 C25 H25A 108.3 . . ?
S2 C25 H25A 108.3 . . ?
C18 C25 H25B 108.3 . . ?
S2 C25 H25B 108.3 . . ?
H25A C25 H25B 107.4 . . ?
C9 C26 C4 178.0(10) . . ?
C31 C27 C16 117.8(9) . . ?
C31 C27 C9 120.8(9) . . ?
C16 C27 C9 121.3(9) . . ?
C16 C28 C29 121.0(9) . . ?
C16 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C30 C29 C28 116.8(9) . . ?
C30 C29 C32 120.0(9) . . ?
C28 C29 C32 123.2(9) . . ?
C31 C30 C29 120.9(9) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C30 C31 C27 122.2(9) . . ?
C30 C31 H31 118.9 . . ?
C27 C31 H31 118.9 . . ?
C17 C32 C29 178.2(12) . . ?
C36 C33 C34 118.1(9) . . ?
C36 C33 C17 118.8(9) . . ?
C34 C33 C17 122.6(9) . . ?
C12 C34 C33 120.2(9) . . ?
C12 C34 C37 119.6(8) . . ?
C33 C34 C37 120.2(9) . . ?
C15 C35 C36 117.6(9) . . ?
C15 C35 C38 121.8(9) . . ?
C36 C35 C38 119.8(9) . . ?
C33 C36 C35 121.7(9) . . ?
C33 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C34 C37 S3 111.8(7) . . ?
C34 C37 H37A 109.3 . . ?
S3 C37 H37A 109.3 . . ?
C34 C37 H37B 109.3 . . ?
S3 C37 H37B 109.3 . . ?
H37A C37 H37B 107.9 . . ?
C35 C38 S4 112.8(6) . . ?
C35 C38 H38A 109.0 . . ?
S4 C38 H38A 109.0 . . ?
C35 C38 H38B 109.0 . . ?
S4 C38 H38B 109.0 . . ?
H38A C38 H38B 107.8 . . ?
C40 C39 S3 117.2(7) . . ?
C40 C39 H39A 108.0 . . ?
S3 C39 H39A 108.0 . . ?
C40 C39 H39B 108.0 . . ?
S3 C39 H39B 108.0 . . ?
H39A C39 H39B 107.2 . . ?
C39 C40 C47 109.7(8) . . ?
C39 C40 C41 113.0(8) . . ?
C47 C40 C41 107.6(7) . . ?
C39 C40 C48 111.5(8) . . ?
C47 C40 C48 108.3(8) . . ?
C41 C40 C48 106.4(8) . . ?
C42 C41 C40 112.6(7) . . ?
C42 C41 H41A 109.1 . . ?
C40 C41 H41A 109.1 . . ?
C42 C41 H41B 109.1 . . ?
C40 C41 H41B 109.1 . . ?
H41A C41 H41B 107.8 . . ?
C41 C42 C49 111.6(8) . . ?
C41 C42 C50 110.4(7) . . ?
C49 C42 C50 110.7(8) . . ?
C41 C42 C43 107.5(8) . . ?
C49 C42 C43 108.5(8) . . ?
C50 C42 C43 107.9(7) . . ?
C44 C43 C42 108.4(8) . . ?
C44 C43 H43A 110.0 . . ?
C42 C43 H43A 110.0 . . ?
C44 C43 H43B 110.0 . . ?
C42 C43 H43B 110.0 . . ?
H43A C43 H43B 108.4 . . ?
C48 C44 C45 111.0(10) . . ?
C48 C44 C43 110.7(8) . . ?
C45 C44 C43 110.0(8) . . ?
C48 C44 H44 108.3 . . ?
C45 C44 H44 108.3 . . ?
C43 C44 H44 108.3 . . ?
C44 C45 C46 107.7(8) . . ?
C44 C45 H45A 110.2 . . ?
C46 C45 H45A 110.2 . . ?
C44 C45 H45B 110.2 . . ?
C46 C45 H45B 110.2 . . ?
H45A C45 H45B 108.5 . . ?
C47 C46 C49 110.6(8) . . ?
C47 C46 C45 110.3(8) . . ?
C49 C46 C45 108.4(8) . . ?
C47 C46 H46 109.2 . . ?
C49 C46 H46 109.2 . . ?
C45 C46 H46 109.2 . . ?
C46 C47 C40 111.3(8) . . ?
C46 C47 H47A 109.4 . . ?
C40 C47 H47A 109.4 . . ?
C46 C47 H47B 109.4 . . ?
C40 C47 H47B 109.4 . . ?
H47A C47 H47B 108.0 . . ?
C44 C48 C40 109.8(8) . . ?
C44 C48 H48A 109.7 . . ?
C40 C48 H48A 109.7 . . ?
C44 C48 H48B 109.7 . . ?
C40 C48 H48B 109.7 . . ?
H48A C48 H48B 108.2 . . ?
C42 C49 C46 109.1(8) . . ?
C42 C49 H49A 109.9 . . ?
C46 C49 H49A 109.9 . . ?
C42 C49 H49B 109.9 . . ?
C46 C49 H49B 109.9 . . ?
H49A C49 H49B 108.3 . . ?
C42 C50 S4 115.1(7) . . ?
C42 C50 H50A 108.5 . . ?
S4 C50 H50A 108.5 . . ?
C42 C50 H50B 108.5 . . ?
S4 C50 H50B 108.5 . . ?
H50A C50 H50B 107.5 . . ?

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
C7 C1 C3 C4 8.7(14) . . . . ?
C8 C1 C3 C4 -165.7(8) . . . . ?
C1 C3 C4 C5 0.3(13) . . . . ?
C1 C3 C4 C26 174.3(9) . . . . ?
C3 C4 C5 C6 -8.8(13) . . . . ?
C26 C4 C5 C6 177.3(9) . . . . ?
C3 C4 C5 C10 167.5(9) . . . . ?
C26 C4 C5 C10 -6.3(14) . . . . ?
C4 C5 C6 C7 8.6(14) . . . . ?
C10 C5 C6 C7 -167.8(9) . . . . ?
C3 C1 C7 C6 -8.9(14) . . . . ?
C8 C1 C7 C6 165.4(9) . . . . ?
C5 C6 C7 C1 0.3(15) . . . . ?
C7 C1 C8 S1 -103.5(9) . . . . ?
C3 C1 C8 S1 70.9(10) . . . . ?
C11 S1 C8 C1 65.0(8) . . . . ?
C4 C5 C10 S2 -103.3(9) . . . . ?
C6 C5 C10 S2 73.0(10) . . . . ?
C25 S2 C10 C5 58.6(8) . . . . ?
C8 S1 C11 C13 -115.8(7) . . . . ?
S1 C11 C13 C14 65.9(10) . . . . ?
S1 C11 C13 C21 -174.8(7) . . . . ?
S1 C11 C13 C20 -55.7(10) . . . . ?
C11 C13 C14 C18 177.6(8) . . . . ?
C21 C13 C14 C18 57.6(11) . . . . ?
C20 C13 C14 C18 -59.0(10) . . . . ?
C34 C12 C15 C35 -3.7(14) . . . . ?
C13 C14 C18 C19 60.3(11) . . . . ?
C13 C14 C18 C23 -57.7(10) . . . . ?
C13 C14 C18 C25 178.3(8) . . . . ?
C24 C2 C19 C18 -57.3(11) . . . . ?
C20 C2 C19 C18 60.1(11) . . . . ?
C23 C18 C19 C2 57.7(11) . . . . ?
C14 C18 C19 C2 -59.8(11) . . . . ?
C25 C18 C19 C2 179.9(8) . . . . ?
C19 C2 C20 C13 -57.7(12) . . . . ?
C24 C2 C20 C13 61.7(11) . . . . ?
C14 C13 C20 C2 56.4(11) . . . . ?
C11 C13 C20 C2 -179.7(9) . . . . ?
C21 C13 C20 C2 -60.1(11) . . . . ?
C14 C13 C21 C22 -59.2(11) . . . . ?
C11 C13 C21 C22 178.7(8) . . . . ?
C20 C13 C21 C22 57.5(11) . . . . ?
C13 C21 C22 C24 -58.3(12) . . . . ?
C13 C21 C22 C23 61.1(11) . . . . ?
C19 C18 C23 C22 -59.5(11) . . . . ?
C14 C18 C23 C22 56.9(11) . . . . ?
C25 C18 C23 C22 -179.3(8) . . . . ?
C21 C22 C23 C18 -59.8(12) . . . . ?
C24 C22 C23 C18 61.1(11) . . . . ?
C21 C22 C24 C2 59.8(12) . . . . ?
C23 C22 C24 C2 -60.2(11) . . . . ?
C19 C2 C24 C22 58.7(12) . . . . ?
C20 C2 C24 C22 -60.2(11) . . . . ?
C19 C18 C25 S2 -170.6(7) . . . . ?
C23 C18 C25 S2 -50.0(10) . . . . ?
C14 C18 C25 S2 72.2(9) . . . . ?
C10 S2 C25 C18 -113.7(7) . . . . ?
C28 C16 C27 C31 -1.1(14) . . . . ?
C28 C16 C27 C9 -179.3(9) . . . . ?
C27 C16 C28 C29 0.6(14) . . . . ?
C16 C28 C29 C30 -1.2(13) . . . . ?
C16 C28 C29 C32 -179.9(9) . . . . ?
C28 C29 C30 C31 2.5(13) . . . . ?
C32 C29 C30 C31 -178.8(9) . . . . ?
C29 C30 C31 C27 -3.2(14) . . . . ?
C16 C27 C31 C30 2.4(14) . . . . ?
C9 C27 C31 C30 -179.4(9) . . . . ?
C15 C12 C34 C33 12.6(14) . . . . ?
C15 C12 C34 C37 -166.1(9) . . . . ?
C36 C33 C34 C12 -12.6(14) . . . . ?
C17 C33 C34 C12 175.8(9) . . . . ?
C36 C33 C34 C37 166.0(9) . . . . ?
C17 C33 C34 C37 -5.6(14) . . . . ?
C12 C15 C35 C36 -4.7(14) . . . . ?
C12 C15 C35 C38 165.7(9) . . . . ?
C34 C33 C36 C35 4.0(13) . . . . ?
C17 C33 C36 C35 176.0(9) . . . . ?
C15 C35 C36 C33 4.5(13) . . . . ?
C38 C35 C36 C33 -166.1(9) . . . . ?
C12 C34 C37 S3 73.5(11) . . . . ?
C33 C34 C37 S3 -105.1(9) . . . . ?
C39 S3 C37 C34 59.2(8) . . . . ?
C15 C35 C38 S4 -100.5(9) . . . . ?
C36 C35 C38 S4 69.7(10) . . . . ?
C50 S4 C38 C35 65.1(8) . . . . ?
C37 S3 C39 C40 -113.5(7) . . . . ?
S3 C39 C40 C47 -170.0(6) . . . . ?
S3 C39 C40 C41 69.9(9) . . . . ?
S3 C39 C40 C48 -50.0(10) . . . . ?
C39 C40 C41 C42 177.0(8) . . . . ?
C47 C40 C41 C42 55.7(10) . . . . ?
C48 C40 C41 C42 -60.2(10) . . . . ?
C40 C41 C42 C49 -56.9(9) . . . . ?
C40 C41 C42 C50 179.5(8) . . . . ?
C40 C41 C42 C43 61.9(10) . . . . ?
C41 C42 C43 C44 -60.2(10) . . . . ?
C49 C42 C43 C44 60.7(11) . . . . ?
C50 C42 C43 C44 -179.3(8) . . . . ?
C42 C43 C44 C48 61.6(11) . . . . ?
C42 C43 C44 C45 -61.5(11) . . . . ?
C48 C44 C45 C46 -60.8(11) . . . . ?
C43 C44 C45 C46 62.1(11) . . . . ?
C44 C45 C46 C47 59.2(11) . . . . ?
C44 C45 C46 C49 -62.0(11) . . . . ?
C49 C46 C47 C40 60.4(10) . . . . ?
C45 C46 C47 C40 -59.5(10) . . . . ?
C39 C40 C47 C46 179.4(8) . . . . ?
C41 C40 C47 C46 -57.3(10) . . . . ?
C48 C40 C47 C46 57.4(10) . . . . ?
C45 C44 C48 C40 61.1(11) . . . . ?
C43 C44 C48 C40 -61.4(12) . . . . ?
C39 C40 C48 C44 -178.4(8) . . . . ?
C47 C40 C48 C44 -57.6(11) . . . . ?
C41 C40 C48 C44 57.9(11) . . . . ?
C41 C42 C49 C46 56.3(10) . . . . ?
C50 C42 C49 C46 179.7(8) . . . . ?
C43 C42 C49 C46 -62.0(10) . . . . ?
C47 C46 C49 C42 -58.0(10) . . . . ?
C45 C46 C49 C42 63.0(10) . . . . ?
C41 C42 C50 S4 66.8(9) . . . . ?
C49 C42 C50 S4 -57.3(10) . . . . ?
C43 C42 C50 S4 -175.9(7) . . . . ?
C38 S4 C50 C42 -115.3(8) . . . . ?

_refine_diff_density_max         0.449
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.097

####################################################################### 
# 
# 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_B19324_a
_database_code_depnum_ccdc_archive 'CCDC 2085841'
loop_
_audit_author_name
_audit_author_address
'Jeffery Bertke'
;Georgetown University
United States of America
;
_audit_update_record             
;
2021-05-25 deposited with the CCDC.	2021-11-26 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         'C22 H14, 2(C8 Cl2 N2 O2)'
_chemical_formula_sum            'C38 H14 Cl4 N4 O4'
_chemical_formula_weight         732.33

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   6.4871(13)
_cell_length_b                   7.1989(15)
_cell_length_c                   17.900(4)
_cell_angle_alpha                92.211(8)
_cell_angle_beta                 97.288(8)
_cell_angle_gamma                102.060(7)
_cell_volume                     809.1(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9914
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      26.33
_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_F_000             370
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.036
_exptl_absorpt_coefficient_mu    0.416
_shelx_estimated_absorpt_T_min   0.881
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91231
_exptl_absorpt_correction_T_max  0.99019
_exptl_absorpt_process_details   'SADABS V2016/2 (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_measurement_device       'Bruker D8 Quest/Photon 100'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44132
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.299
_diffrn_reflns_theta_max         26.420
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3310
_reflns_number_gt                2778
_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       'APEX3 V2016.5-0 (Bruker, 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2005)'
_computing_data_reduction        
; 
SAINT V8.37A, XPREP v2014/2, SADABS V2016/2 (Bruker, 2016) 
;
_computing_structure_solution    'SHELX-2014-5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELX-2018-3 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXLE v932 (Hubschle, 2011)'
_computing_publication_material  'XCIF V2014-2 (Bruker, 2014)'

_refine_special_details          
; 
Structure was phased by intrinsic methods (Sheldrick, 2015).  Systematic 
conditions suggested the ambiguous space group.  The space group choice was 
confirmed by successful convergence of the full-matrix least-squares 
refinement on F².  The final map had no significant features.  A final 
analysis of variance between observed and calculated structure factors showed 
little dependence on amplitude and resolution. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0443P)²+0.2093P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     intrinsic
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3310
_refine_ls_number_parameters     353
_refine_ls_number_restraints     430
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0877
_refine_ls_wR_factor_gt          0.0816
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2692(2) 0.87508(17) 0.79112(7) 0.0231(3) Uani 1 1 d . . . . .
C2 C 0.4845(2) 0.92630(18) 0.82104(8) 0.0271(3) Uani 1 1 d . . . . .
H2 H 0.586174 0.986040 0.790832 0.033 Uiso 1 1 calc R U . . .
C3 C 0.5493(2) 0.8902(2) 0.89437(8) 0.0314(3) Uani 1 1 d . . . . .
H3 H 0.695646 0.925228 0.914681 0.038 Uiso 1 1 calc R U . . .
C4 C 0.4011(2) 0.80269(19) 0.93856(8) 0.0310(3) Uani 1 1 d . . . . .
H4 H 0.446594 0.777644 0.989022 0.037 Uiso 1 1 calc R U . . .
C5 C 0.1881(2) 0.75184(19) 0.90963(8) 0.0286(3) Uani 1 1 d . . . . .
H5 H 0.087604 0.692325 0.940297 0.034 Uiso 1 1 calc R U . . .
C6 C 0.1204(2) 0.78714(18) 0.83617(8) 0.0259(3) Uani 1 1 d . . . . .
H6 H -0.026322 0.751952 0.816345 0.031 Uiso 1 1 calc R U . . .
C7 C 0.2017(2) 0.91219(18) 0.71503(8) 0.0265(3) Uani 1 1 d . . . . .
C8 C 0.1462(2) 0.94015(18) 0.65065(8) 0.0268(3) Uani 1 1 d . . . . .
C9 C 0.0734(2) 0.96966(17) 0.57417(7) 0.0251(3) Uani 1 1 d . . . . .
C10 C 0.2135(2) 1.06831(18) 0.52851(8) 0.0273(3) Uani 1 1 d . . . . .
H10 H 0.359249 1.114677 0.548056 0.033 Uiso 1 1 calc R U . . .
C11 C -0.1401(2) 0.90187(18) 0.54483(8) 0.0278(3) Uani 1 1 d . . . . .
H11 H -0.235537 0.834659 0.575584 0.033 Uiso 1 1 calc R U . . .
Cl1 Cl -0.11163(14) 0.39409(10) 0.59803(5) 0.0270(2) Uani 0.6021(19) 1 d D U P
A 1
Cl2 Cl 0.3627(2) 0.57842(17) 0.57929(7) 0.0261(4) Uani 0.6021(19) 1 d D U P A 1
O1 O 0.6487(10) 0.5978(12) 0.7207(8) 0.0229(12) Uani 0.6021(19) 1 d D U P A 1
O2 O -0.1440(6) 0.2478(6) 0.74696(18) 0.0302(7) Uani 0.6021(19) 1 d D U P A 1
N1 N 0.7168(8) 0.4474(9) 0.9060(3) 0.0345(10) Uani 0.6021(19) 1 d D U P A 1
N2 N 0.1088(6) 0.2162(4) 0.92975(18) 0.0367(7) Uani 0.6021(19) 1 d D U P A 1
C12 C 0.0912(8) 0.4095(7) 0.6683(2) 0.0184(8) Uani 0.6021(19) 1 d D U P A 1
C13 C 0.2948(10) 0.4909(11) 0.6606(3) 0.0170(10) Uani 0.6021(19) 1 d D U P A 1
C14 C 0.4691(9) 0.5084(14) 0.7236(4) 0.0191(11) Uani 0.6021(19) 1 d D U P A 1
C15 C 0.4132(10) 0.4252(13) 0.7952(3) 0.0199(10) Uani 0.6021(19) 1 d D U P A 1
C16 C 0.2110(8) 0.3428(8) 0.8029(2) 0.0199(9) Uani 0.6021(19) 1 d D U P A 1
C17 C 0.0355(6) 0.3273(6) 0.73943(19) 0.0186(8) Uani 0.6021(19) 1 d D U P A 1
C18 C 0.5823(8) 0.4366(9) 0.8556(3) 0.0272(12) Uani 0.6021(19) 1 d D U P A 1
C19 C 0.1537(5) 0.2707(4) 0.8726(2) 0.0246(6) Uani 0.6021(19) 1 d D U P A 1
Cl1B Cl 0.1836(2) 0.25221(17) 0.90976(9) 0.0264(3) Uani 0.3979(19) 1 d D U P A
2
Cl2B Cl 0.6531(3) 0.4423(2) 0.88081(10) 0.0286(6) Uani 0.3979(19) 1 d D U P A 2
O1B O 0.6599(15) 0.5609(19) 0.7263(12) 0.0225(17) Uani 0.3979(19) 1 d D U P A 2
O2B O -0.1202(9) 0.2283(9) 0.7736(3) 0.0295(11) Uani 0.3979(19) 1 d D U P A 2
N1B N 0.3774(15) 0.6071(13) 0.5535(4) 0.0289(15) Uani 0.3979(19) 1 d D U P A 2
N2B N -0.2300(7) 0.3302(6) 0.58933(19) 0.0343(8) Uani 0.3979(19) 1 d D U P A 2
C12B C 0.2405(12) 0.3356(13) 0.8261(3) 0.0186(13) Uani 0.3979(19) 1 d D U P A 2
C13B C 0.4400(15) 0.4174(19) 0.8140(5) 0.0173(15) Uani 0.3979(19) 1 d D U P A 2
C14B C 0.4819(13) 0.495(2) 0.7410(6) 0.0187(17) Uani 0.3979(19) 1 d D U P A 2
C15B C 0.2969(16) 0.4726(18) 0.6807(5) 0.0194(15) Uani 0.3979(19) 1 d D U P A 2
C16B C 0.0989(11) 0.3832(10) 0.6915(3) 0.0175(13) Uani 0.3979(19) 1 d D U P A 2
C17B C 0.0594(9) 0.3083(9) 0.7655(3) 0.0190(11) Uani 0.3979(19) 1 d D U P A 2
C18B C 0.3418(10) 0.5502(10) 0.6110(3) 0.0235(14) Uani 0.3979(19) 1 d D U P A 2
C19B C -0.0803(6) 0.3577(6) 0.6341(3) 0.0242(8) Uani 0.3979(19) 1 d D 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.
;

_exptl_special_details           
; 
One distinct cell was identified using APEX3 (Bruker, 2016).  Ten frame series 
were integrated and filtered for statistical outliers using SAINT 
(Bruker, 2016) then corrected for absorption by integration using SAINT/SADABS 
v2014/2 (Bruker, 2016) to sort, merge, and scale the combined data.  No decay 
correction was applied.    
;

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 -1.00 0.0050
0.00 0.00 1.00 0.0180
0.00 1.00 0.00 0.1160
0.00 -1.00 0.00 0.1160
1.00 0.00 0.00 0.0850
-1.00 0.00 0.00 0.1090
2.00 2.00 -1.00 0.0890
-2.00 -2.00 1.00 0.0780
-1.00 2.00 1.00 0.1430

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
C1 C2 1.398(2) . ?
C1 C6 1.4016(19) . ?
C1 C7 1.4296(19) . ?
C2 C3 1.378(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.200(2) . ?
C8 C9 1.4293(19) . ?
C9 C11 1.395(2) . ?
C9 C10 1.4008(19) . ?
C10 C11 1.379(2) 2_576 ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
Cl1 C12 1.684(4) . ?
Cl2 C13 1.682(5) . ?
O1 C14 1.216(5) . ?
O2 C17 1.212(4) . ?
N1 C18 1.161(5) . ?
N2 C19 1.159(4) . ?
C12 C13 1.355(7) . ?
C12 C17 1.478(4) . ?
C13 C14 1.474(6) . ?
C14 C15 1.490(6) . ?
C15 C16 1.348(7) . ?
C15 C18 1.426(5) . ?
C16 C19 1.433(5) . ?
C16 C17 1.486(4) . ?
Cl1B C12B 1.691(6) . ?
Cl2B C13B 1.684(8) . ?
O1B C14B 1.219(6) . ?
O2B C17B 1.216(5) . ?
N1B C18B 1.155(6) . ?
N2B C19B 1.155(6) . ?
C12B C13B 1.353(10) . ?
C12B C17B 1.469(5) . ?
C13B C14B 1.475(8) . ?
C14B C15B 1.486(9) . ?
C15B C16B 1.353(10) . ?
C15B C18B 1.425(6) . ?
C16B C19B 1.427(7) . ?
C16B C17B 1.480(5) . ?

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
C2 C1 C6 119.55(12) . . ?
C2 C1 C7 120.10(12) . . ?
C6 C1 C7 120.35(13) . . ?
C3 C2 C1 120.02(13) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.10(14) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 120.36(13) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 120.28(13) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 119.69(13) . . ?
C5 C6 H6 120.2 . . ?
C1 C6 H6 120.2 . . ?
C8 C7 C1 178.69(15) . . ?
C7 C8 C9 178.11(15) . . ?
C11 C9 C10 119.50(13) . . ?
C11 C9 C8 119.75(12) . . ?
C10 C9 C8 120.74(13) . . ?
C11 C10 C9 120.02(13) 2_576 . ?
C11 C10 H10 120.0 2_576 . ?
C9 C10 H10 120.0 . . ?
C10 C11 C9 120.47(13) 2_576 . ?
C10 C11 H11 119.8 2_576 . ?
C9 C11 H11 119.8 . . ?
C13 C12 C17 121.4(3) . . ?
C13 C12 Cl1 122.4(3) . . ?
C17 C12 Cl1 116.2(3) . . ?
C12 C13 C14 121.5(4) . . ?
C12 C13 Cl2 122.1(4) . . ?
C14 C13 Cl2 116.3(4) . . ?
O1 C14 C13 122.8(7) . . ?
O1 C14 C15 119.9(8) . . ?
C13 C14 C15 117.0(3) . . ?
C16 C15 C18 121.2(5) . . ?
C16 C15 C14 121.5(4) . . ?
C18 C15 C14 117.3(5) . . ?
C15 C16 C19 122.0(4) . . ?
C15 C16 C17 121.2(4) . . ?
C19 C16 C17 116.8(4) . . ?
O2 C17 C12 122.7(3) . . ?
O2 C17 C16 120.0(3) . . ?
C12 C17 C16 117.3(3) . . ?
N1 C18 C15 178.2(8) . . ?
N2 C19 C16 178.6(4) . . ?
C13B C12B C17B 121.4(5) . . ?
C13B C12B Cl1B 122.9(5) . . ?
C17B C12B Cl1B 115.7(5) . . ?
C12B C13B C14B 121.2(6) . . ?
C12B C13B Cl2B 122.8(6) . . ?
C14B C13B Cl2B 116.0(6) . . ?
O1B C14B C13B 123.4(11) . . ?
O1B C14B C15B 119.2(11) . . ?
C13B C14B C15B 117.0(5) . . ?
C16B C15B C18B 122.4(6) . . ?
C16B C15B C14B 121.8(6) . . ?
C18B C15B C14B 115.8(7) . . ?
C15B C16B C19B 122.7(5) . . ?
C15B C16B C17B 120.4(5) . . ?
C19B C16B C17B 116.9(5) . . ?
O2B C17B C12B 123.0(5) . . ?
O2B C17B C16B 119.0(5) . . ?
C12B C17B C16B 118.0(4) . . ?
N1B C18B C15B 177.7(10) . . ?
N2B C19B C16B 176.8(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.0(2) . . . . ?
C7 C1 C2 C3 -179.91(13) . . . . ?
C1 C2 C3 C4 0.1(2) . . . . ?
C2 C3 C4 C5 -0.2(2) . . . . ?
C3 C4 C5 C6 0.2(2) . . . . ?
C4 C5 C6 C1 0.0(2) . . . . ?
C2 C1 C6 C5 -0.08(19) . . . . ?
C7 C1 C6 C5 179.88(12) . . . . ?
C11 C9 C10 C11 0.1(2) . . . 2_576 ?
C8 C9 C10 C11 -179.00(12) . . . 2_576 ?
C10 C9 C11 C10 -0.1(2) . . . 2_576 ?
C8 C9 C11 C10 179.01(12) . . . 2_576 ?
C17 C12 C13 C14 -2.5(10) . . . . ?
Cl1 C12 C13 C14 178.0(6) . . . . ?
C17 C12 C13 Cl2 177.9(5) . . . . ?
Cl1 C12 C13 Cl2 -1.6(9) . . . . ?
C12 C13 C14 O1 -172.2(10) . . . . ?
Cl2 C13 C14 O1 7.4(13) . . . . ?
C12 C13 C14 C15 2.5(11) . . . . ?
Cl2 C13 C14 C15 -177.8(7) . . . . ?
O1 C14 C15 C16 172.9(10) . . . . ?
C13 C14 C15 C16 -2.0(12) . . . . ?
O1 C14 C15 C18 -7.0(13) . . . . ?
C13 C14 C15 C18 178.1(7) . . . . ?
C18 C15 C16 C19 3.0(10) . . . . ?
C14 C15 C16 C19 -176.9(7) . . . . ?
C18 C15 C16 C17 -178.7(6) . . . . ?
C14 C15 C16 C17 1.4(10) . . . . ?
C13 C12 C17 O2 -177.3(6) . . . . ?
Cl1 C12 C17 O2 2.1(6) . . . . ?
C13 C12 C17 C16 1.8(7) . . . . ?
Cl1 C12 C17 C16 -178.7(4) . . . . ?
C15 C16 C17 O2 177.9(6) . . . . ?
C19 C16 C17 O2 -3.7(7) . . . . ?
C15 C16 C17 C12 -1.2(8) . . . . ?
C19 C16 C17 C12 177.2(4) . . . . ?
C17B C12B C13B C14B 4.5(16) . . . . ?
Cl1B C12B C13B C14B -177.5(10) . . . . ?
C17B C12B C13B Cl2B -177.2(8) . . . . ?
Cl1B C12B C13B Cl2B 0.7(15) . . . . ?
C12B C13B C14B O1B -176.0(16) . . . . ?
Cl2B C13B C14B O1B 6(2) . . . . ?
C12B C13B C14B C15B -2.5(18) . . . . ?
Cl2B C13B C14B C15B 179.1(11) . . . . ?
O1B C14B C15B C16B 173.2(15) . . . . ?
C13B C14B C15B C16B -0.6(18) . . . . ?
O1B C14B C15B C18B -6.6(19) . . . . ?
C13B C14B C15B C18B 179.6(11) . . . . ?
C18B C15B C16B C19B 0.6(15) . . . . ?
C14B C15B C16B C19B -179.2(10) . . . . ?
C18B C15B C16B C17B -178.8(8) . . . . ?
C14B C15B C16B C17B 1.5(15) . . . . ?
C13B C12B C17B O2B 176.8(9) . . . . ?
Cl1B C12B C17B O2B -1.2(10) . . . . ?
C13B C12B C17B C16B -3.5(12) . . . . ?
Cl1B C12B C17B C16B 178.4(5) . . . . ?
C15B C16B C17B O2B -179.9(9) . . . . ?
C19B C16B C17B O2B 0.7(9) . . . . ?
C15B C16B C17B C12B 0.4(11) . . . . ?
C19B C16B C17B C12B -178.9(6) . . . . ?

_refine_diff_density_max         0.182
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.044

####################################################################### 
# 
# 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_B19227_a
_database_code_depnum_ccdc_archive 'CCDC 2085842'
loop_
_audit_author_name
_audit_author_address
'Jeffery Bertke'
;Georgetown University
United States of America
;
_audit_update_record             
;
2021-05-25 deposited with the CCDC.	2021-11-26 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         'C36 H34 S2'
_chemical_formula_sum            'C36 H34 S2'
_chemical_formula_weight         530.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   11.8779(6)
_cell_length_b                   14.0953(7)
_cell_length_c                   16.4691(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2757.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9821
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      28.30
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_F_000             1128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.331
_exptl_crystal_size_mid          0.322
_exptl_crystal_size_min          0.299
_exptl_absorpt_coefficient_mu    0.217
_shelx_estimated_absorpt_T_min   0.931
_shelx_estimated_absorpt_T_max   0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.95117
_exptl_absorpt_correction_T_max  0.96301
_exptl_absorpt_process_details   'SADABS V2016/2 (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_measurement_device       'Bruker D8 Quest/Photon 100'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            172579
_diffrn_reflns_av_unetI/netI     0.0096
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.902
_diffrn_reflns_theta_max         28.360
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6860
_reflns_number_gt                6798
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.792
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.998

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'APEX3 V2016.5-0 (Bruker, 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2005)'
_computing_data_reduction        
; 
SAINT V8.37A, XPREP v2014/2, SADABS V2016/2 (Bruker, 2016) 
;
_computing_structure_solution    'SHELX-2014-5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELX-2018-3 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXLE v932 (Hubschle, 2011)'
_computing_publication_material  'XCIF V2014-2 (Bruker, 2014)'

_refine_special_details          
; 
 Refined as a 2-component inversion twin.

Structure was phased by intrinsic methods (Sheldrick, 2015).  Systematic 
conditions suggested the ambiguous space group.  The space group choice 
was confirmed by successful convergence of the full-matrix least-squares 
refinement on F².  The final map had no significant features.  A final 
analysis of variance between observed and calculated structure factors 
showed little dependence on amplitude and resolution. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0461P)²+1.2658P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     intrinsic
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.45(6)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         6860
_refine_ls_number_parameters     344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0901
_refine_ls_wR_factor_gt          0.0900
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.32560(4) 0.66240(4) 0.80742(3) 0.01859(11) Uani 1 1 d . . . . .
S2 S 0.36544(5) 0.56466(4) 0.42504(3) 0.02288(13) Uani 1 1 d . . . . .
C1 C 0.39933(18) 0.54840(15) 0.80893(13) 0.0190(4) Uani 1 1 d . . . . .
H1A H 0.478857 0.558617 0.824655 0.023 Uiso 1 1 calc R U . . .
H1B H 0.364284 0.506459 0.849991 0.023 Uiso 1 1 calc R U . . .
C2 C 0.39488(19) 0.50113(15) 0.72718(13) 0.0186(4) Uani 1 1 d . . . . .
C3 C 0.48888(18) 0.50011(15) 0.67484(13) 0.0183(4) Uani 1 1 d . . . . .
C4 C 0.47389(19) 0.47427(15) 0.59358(13) 0.0196(4) Uani 1 1 d . . . . .
H4 H 0.537499 0.471990 0.558672 0.024 Uiso 1 1 calc R U . . .
C5 C 0.36786(19) 0.45174(14) 0.56239(13) 0.0181(4) Uani 1 1 d . . . . .
C6 C 0.27692(19) 0.44488(15) 0.61610(14) 0.0192(4) Uani 1 1 d . . . . .
C7 C 0.29268(18) 0.46837(15) 0.69823(14) 0.0189(4) Uani 1 1 d . . . . .
H7 H 0.231470 0.461575 0.734903 0.023 Uiso 1 1 calc R U . . .
C8 C 0.3521(2) 0.44695(16) 0.47205(13) 0.0217(4) Uani 1 1 d . . . . .
H8A H 0.276755 0.420590 0.459827 0.026 Uiso 1 1 calc R U . . .
H8B H 0.409176 0.403773 0.448484 0.026 Uiso 1 1 calc R U . . .
C9 C 0.59885(19) 0.53592(15) 0.70095(13) 0.0196(4) Uani 1 1 d . . . . .
C10 C 0.6850(2) 0.56945(17) 0.71998(13) 0.0226(4) Uani 1 1 d . . . . .
C11 C 0.7900(2) 0.61378(17) 0.74209(13) 0.0203(4) Uani 1 1 d . . . . .
C12 C 0.8831(2) 0.55921(17) 0.76503(14) 0.0231(4) Uani 1 1 d . . . . .
H12 H 0.876752 0.492078 0.767300 0.028 Uiso 1 1 calc R U . . .
C13 C 0.9844(2) 0.60227(19) 0.78447(15) 0.0259(5) Uani 1 1 d . . . . .
H13 H 1.047768 0.564572 0.798620 0.031 Uiso 1 1 calc R U . . .
C14 C 0.9935(2) 0.70024(19) 0.78328(15) 0.0282(5) Uani 1 1 d . . . . .
H14 H 1.062487 0.729705 0.797951 0.034 Uiso 1 1 calc R U . . .
C15 C 0.9025(2) 0.75506(18) 0.76085(15) 0.0288(5) Uani 1 1 d . . . . .
H15 H 0.909598 0.822176 0.759364 0.035 Uiso 1 1 calc R U . . .
C16 C 0.8004(2) 0.71294(17) 0.74036(14) 0.0249(5) Uani 1 1 d . . . . .
H16 H 0.737942 0.751181 0.725254 0.030 Uiso 1 1 calc R U . . .
C17 C 0.1655(2) 0.41934(15) 0.58786(13) 0.0213(4) Uani 1 1 d . . . . .
C18 C 0.0744(2) 0.39750(16) 0.56562(14) 0.0221(4) Uani 1 1 d . . . . .
C19 C -0.03599(19) 0.36819(15) 0.53973(14) 0.0195(4) Uani 1 1 d . . . . .
C20 C -0.1305(2) 0.38574(18) 0.58828(15) 0.0260(5) Uani 1 1 d . . . . .
H20 H -0.122013 0.417480 0.638799 0.031 Uiso 1 1 calc R U . . .
C21 C -0.2363(2) 0.35706(18) 0.56301(19) 0.0314(6) Uani 1 1 d . . . . .
H21 H -0.299936 0.368573 0.596512 0.038 Uiso 1 1 calc R U . . .
C22 C -0.2497(2) 0.31181(18) 0.4894(2) 0.0328(6) Uani 1 1 d . . . . .
H22 H -0.322525 0.292532 0.472168 0.039 Uiso 1 1 calc R U . . .
C23 C -0.1569(2) 0.29443(17) 0.44034(17) 0.0294(5) Uani 1 1 d . . . . .
H23 H -0.166661 0.264307 0.389222 0.035 Uiso 1 1 calc R U . . .
C24 C -0.0502(2) 0.32069(16) 0.46545(14) 0.0218(4) Uani 1 1 d . . . . .
H24 H 0.013354 0.306630 0.432538 0.026 Uiso 1 1 calc R U . . .
C25 C 0.41289(18) 0.73498(15) 0.74028(13) 0.0186(4) Uani 1 1 d . . . . .
H25A H 0.437330 0.791883 0.770793 0.022 Uiso 1 1 calc R U . . .
H25B H 0.481372 0.698324 0.726498 0.022 Uiso 1 1 calc R U . . .
C26 C 0.35759(17) 0.76811(14) 0.66043(13) 0.0159(4) Uani 1 1 d . . . . .
C27 C 0.4397(2) 0.83534(17) 0.61713(14) 0.0230(4) Uani 1 1 d . . . . .
H27A H 0.511013 0.801605 0.605601 0.028 Uiso 1 1 calc R U . . .
H27B H 0.456818 0.890041 0.652743 0.028 Uiso 1 1 calc R U . . .
C28 C 0.3875(2) 0.87098(17) 0.53693(16) 0.0279(5) Uani 1 1 d . . . . .
H28 H 0.441549 0.914652 0.509200 0.034 Uiso 1 1 calc R U . . .
C29 C 0.3615(2) 0.78619(17) 0.48101(14) 0.0249(5) Uani 1 1 d . . . . .
H29A H 0.327827 0.809296 0.429708 0.030 Uiso 1 1 calc R U . . .
H29B H 0.432245 0.752449 0.467652 0.030 Uiso 1 1 calc R U . . .
C30 C 0.27981(19) 0.71791(15) 0.52304(13) 0.0189(4) Uani 1 1 d . . . . .
C31 C 0.33238(18) 0.68470(14) 0.60340(12) 0.0161(4) Uani 1 1 d . . . . .
H31A H 0.280125 0.640241 0.630707 0.019 Uiso 1 1 calc R U . . .
H31B H 0.403121 0.650106 0.591848 0.019 Uiso 1 1 calc R U . . .
C32 C 0.24787(19) 0.82239(16) 0.67772(14) 0.0208(4) Uani 1 1 d . . . . .
H32A H 0.263810 0.877268 0.713439 0.025 Uiso 1 1 calc R U . . .
H32B H 0.193998 0.780268 0.706084 0.025 Uiso 1 1 calc R U . . .
C33 C 0.1957(2) 0.85733(17) 0.59751(15) 0.0251(5) Uani 1 1 d . . . . .
H33 H 0.124146 0.892017 0.609313 0.030 Uiso 1 1 calc R U . . .
C34 C 0.2782(3) 0.92431(17) 0.55540(17) 0.0320(6) Uani 1 1 d . . . . .
H34A H 0.294270 0.979309 0.590959 0.038 Uiso 1 1 calc R U . . .
H34B H 0.244742 0.948247 0.504307 0.038 Uiso 1 1 calc R U . . .
C35 C 0.1706(2) 0.77220(17) 0.54302(15) 0.0236(4) Uani 1 1 d . . . . .
H35A H 0.134963 0.794280 0.492057 0.028 Uiso 1 1 calc R U . . .
H35B H 0.117110 0.729201 0.570824 0.028 Uiso 1 1 calc R U . . .
C36 C 0.2490(2) 0.63340(16) 0.46792(14) 0.0217(4) Uani 1 1 d . . . . .
H36A H 0.202919 0.657791 0.422371 0.026 Uiso 1 1 calc R U . . .
H36B H 0.200852 0.589577 0.499569 0.026 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.
;

_exptl_special_details           
; 
One distinct cell was identified using APEX3 (Bruker, 2016).  Ten frame 
series were integrated and filtered for statistical outliers using SAINT 
(Bruker, 2016) then corrected for absorption by integration using 
SAINT/SADABS v2014/2 (Bruker, 2016) to sort, merge, and scale the combined 
data.  No decay correction was applied.    
;

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 -1.00 0.1020
-1.00 1.00 1.00 0.1210
1.00 1.00 0.00 0.0830
0.00 -1.00 1.00 0.1630
0.00 -1.00 4.00 0.0980
0.00 1.00 0.00 0.1270
1.00 -4.00 -1.00 0.1380
2.00 -1.00 -2.00 0.1220
1.00 0.00 -1.00 0.0930

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 C25 1.829(2) . ?
S1 C1 1.830(2) . ?
S2 C36 1.831(2) . ?
S2 C8 1.838(2) . ?
C1 C2 1.503(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C7 1.383(3) . ?
C2 C3 1.411(3) . ?
C3 C4 1.398(3) . ?
C3 C9 1.465(3) . ?
C4 C5 1.397(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.400(3) . ?
C5 C8 1.501(3) . ?
C6 C7 1.405(3) . ?
C6 C17 1.449(3) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.170(3) . ?
C10 C11 1.442(3) . ?
C11 C12 1.399(3) . ?
C11 C16 1.403(3) . ?
C12 C13 1.386(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.183(3) . ?
C18 C19 1.439(3) . ?
C19 C20 1.401(3) . ?
C19 C24 1.405(3) . ?
C20 C21 1.384(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.380(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.542(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C31 1.534(3) . ?
C26 C27 1.535(3) . ?
C26 C32 1.538(3) . ?
C27 C28 1.543(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C34 1.530(4) . ?
C28 C29 1.540(3) . ?
C28 H28 1.0000 . ?
C29 C30 1.532(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.536(3) . ?
C30 C36 1.542(3) . ?
C30 C35 1.542(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.540(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.527(4) . ?
C33 C35 1.528(3) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 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
C25 S1 C1 103.18(10) . . ?
C36 S2 C8 104.50(11) . . ?
C2 C1 S1 111.11(15) . . ?
C2 C1 H1A 109.4 . . ?
S1 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
S1 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
C7 C2 C3 118.7(2) . . ?
C7 C2 C1 119.2(2) . . ?
C3 C2 C1 121.60(19) . . ?
C4 C3 C2 119.1(2) . . ?
C4 C3 C9 119.0(2) . . ?
C2 C3 C9 121.52(19) . . ?
C5 C4 C3 121.7(2) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C6 118.63(19) . . ?
C4 C5 C8 119.1(2) . . ?
C6 C5 C8 121.8(2) . . ?
C5 C6 C7 119.3(2) . . ?
C5 C6 C17 121.3(2) . . ?
C7 C6 C17 119.3(2) . . ?
C2 C7 C6 121.8(2) . . ?
C2 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C5 C8 S2 111.48(15) . . ?
C5 C8 H8A 109.3 . . ?
S2 C8 H8A 109.3 . . ?
C5 C8 H8B 109.3 . . ?
S2 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C10 C9 C3 176.2(2) . . ?
C9 C10 C11 178.0(3) . . ?
C12 C11 C16 118.9(2) . . ?
C12 C11 C10 120.9(2) . . ?
C16 C11 C10 120.2(2) . . ?
C13 C12 C11 120.5(2) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C12 120.1(2) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 120.1(2) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.6(2) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C11 119.8(2) . . ?
C15 C16 H16 120.1 . . ?
C11 C16 H16 120.1 . . ?
C18 C17 C6 179.1(3) . . ?
C17 C18 C19 178.3(3) . . ?
C20 C19 C24 119.0(2) . . ?
C20 C19 C18 120.7(2) . . ?
C24 C19 C18 120.3(2) . . ?
C21 C20 C19 120.3(2) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C20 120.3(2) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 120.1(2) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 120.4(2) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C19 119.9(2) . . ?
C23 C24 H24 120.1 . . ?
C19 C24 H24 120.1 . . ?
C26 C25 S1 116.32(15) . . ?
C26 C25 H25A 108.2 . . ?
S1 C25 H25A 108.2 . . ?
C26 C25 H25B 108.2 . . ?
S1 C25 H25B 108.2 . . ?
H25A C25 H25B 107.4 . . ?
C31 C26 C27 108.22(17) . . ?
C31 C26 C32 109.22(17) . . ?
C27 C26 C32 108.49(18) . . ?
C31 C26 C25 111.91(16) . . ?
C27 C26 C25 108.20(17) . . ?
C32 C26 C25 110.71(17) . . ?
C26 C27 C28 110.08(18) . . ?
C26 C27 H27A 109.6 . . ?
C28 C27 H27A 109.6 . . ?
C26 C27 H27B 109.6 . . ?
C28 C27 H27B 109.6 . . ?
H27A C27 H27B 108.2 . . ?
C34 C28 C29 109.3(2) . . ?
C34 C28 C27 109.3(2) . . ?
C29 C28 C27 109.85(19) . . ?
C34 C28 H28 109.5 . . ?
C29 C28 H28 109.5 . . ?
C27 C28 H28 109.5 . . ?
C30 C29 C28 110.12(19) . . ?
C30 C29 H29A 109.6 . . ?
C28 C29 H29A 109.6 . . ?
C30 C29 H29B 109.6 . . ?
C28 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
C29 C30 C31 108.85(18) . . ?
C29 C30 C36 111.70(19) . . ?
C31 C30 C36 111.62(17) . . ?
C29 C30 C35 108.53(18) . . ?
C31 C30 C35 108.02(18) . . ?
C36 C30 C35 108.00(18) . . ?
C26 C31 C30 111.91(16) . . ?
C26 C31 H31A 109.2 . . ?
C30 C31 H31A 109.2 . . ?
C26 C31 H31B 109.2 . . ?
C30 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C26 C32 C33 109.93(18) . . ?
C26 C32 H32A 109.7 . . ?
C33 C32 H32A 109.7 . . ?
C26 C32 H32B 109.7 . . ?
C33 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C34 C33 C35 110.1(2) . . ?
C34 C33 C32 109.2(2) . . ?
C35 C33 C32 109.35(18) . . ?
C34 C33 H33 109.4 . . ?
C35 C33 H33 109.4 . . ?
C32 C33 H33 109.4 . . ?
C33 C34 C28 109.31(19) . . ?
C33 C34 H34A 109.8 . . ?
C28 C34 H34A 109.8 . . ?
C33 C34 H34B 109.8 . . ?
C28 C34 H34B 109.8 . . ?
H34A C34 H34B 108.3 . . ?
C33 C35 C30 110.51(19) . . ?
C33 C35 H35A 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
C30 C36 S2 117.16(16) . . ?
C30 C36 H36A 108.0 . . ?
S2 C36 H36A 108.0 . . ?
C30 C36 H36B 108.0 . . ?
S2 C36 H36B 108.0 . . ?
H36A C36 H36B 107.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C25 S1 C1 C2 -66.93(17) . . . . ?
S1 C1 C2 C7 -67.9(2) . . . . ?
S1 C1 C2 C3 103.9(2) . . . . ?
C7 C2 C3 C4 5.7(3) . . . . ?
C1 C2 C3 C4 -166.1(2) . . . . ?
C7 C2 C3 C9 178.48(19) . . . . ?
C1 C2 C3 C9 6.7(3) . . . . ?
C2 C3 C4 C5 1.6(3) . . . . ?
C9 C3 C4 C5 -171.33(19) . . . . ?
C3 C4 C5 C6 -7.1(3) . . . . ?
C3 C4 C5 C8 165.8(2) . . . . ?
C4 C5 C6 C7 5.2(3) . . . . ?
C8 C5 C6 C7 -167.5(2) . . . . ?
C4 C5 C6 C17 -178.4(2) . . . . ?
C8 C5 C6 C17 8.9(3) . . . . ?
C3 C2 C7 C6 -7.6(3) . . . . ?
C1 C2 C7 C6 164.3(2) . . . . ?
C5 C6 C7 C2 2.1(3) . . . . ?
C17 C6 C7 C2 -174.3(2) . . . . ?
C4 C5 C8 S2 -67.9(2) . . . . ?
C6 C5 C8 S2 104.8(2) . . . . ?
C36 S2 C8 C5 -63.37(18) . . . . ?
C16 C11 C12 C13 -1.0(4) . . . . ?
C10 C11 C12 C13 178.6(2) . . . . ?
C11 C12 C13 C14 1.6(4) . . . . ?
C12 C13 C14 C15 -1.6(4) . . . . ?
C13 C14 C15 C16 1.0(4) . . . . ?
C14 C15 C16 C11 -0.4(4) . . . . ?
C12 C11 C16 C15 0.4(4) . . . . ?
C10 C11 C16 C15 -179.2(2) . . . . ?
C24 C19 C20 C21 -0.4(3) . . . . ?
C18 C19 C20 C21 -179.8(2) . . . . ?
C19 C20 C21 C22 -0.7(4) . . . . ?
C20 C21 C22 C23 0.3(4) . . . . ?
C21 C22 C23 C24 1.2(4) . . . . ?
C22 C23 C24 C19 -2.2(4) . . . . ?
C20 C19 C24 C23 1.8(3) . . . . ?
C18 C19 C24 C23 -178.7(2) . . . . ?
C1 S1 C25 C26 115.81(16) . . . . ?
S1 C25 C26 C31 -66.3(2) . . . . ?
S1 C25 C26 C27 174.59(15) . . . . ?
S1 C25 C26 C32 55.8(2) . . . . ?
C31 C26 C27 C28 58.9(2) . . . . ?
C32 C26 C27 C28 -59.4(2) . . . . ?
C25 C26 C27 C28 -179.61(18) . . . . ?
C26 C27 C28 C34 60.2(2) . . . . ?
C26 C27 C28 C29 -59.8(3) . . . . ?
C34 C28 C29 C30 -60.8(3) . . . . ?
C27 C28 C29 C30 59.1(3) . . . . ?
C28 C29 C30 C31 -58.0(2) . . . . ?
C28 C29 C30 C36 178.3(2) . . . . ?
C28 C29 C30 C35 59.4(2) . . . . ?
C27 C26 C31 C30 -59.5(2) . . . . ?
C32 C26 C31 C30 58.4(2) . . . . ?
C25 C26 C31 C30 -178.67(18) . . . . ?
C29 C30 C31 C26 59.2(2) . . . . ?
C36 C30 C31 C26 -177.01(18) . . . . ?
C35 C30 C31 C26 -58.4(2) . . . . ?
C31 C26 C32 C33 -58.0(2) . . . . ?
C27 C26 C32 C33 59.8(2) . . . . ?
C25 C26 C32 C33 178.38(18) . . . . ?
C26 C32 C33 C34 -60.8(2) . . . . ?
C26 C32 C33 C35 59.8(2) . . . . ?
C35 C33 C34 C28 -59.4(3) . . . . ?
C32 C33 C34 C28 60.7(3) . . . . ?
C29 C28 C34 C33 60.0(3) . . . . ?
C27 C28 C34 C33 -60.3(3) . . . . ?
C34 C33 C35 C30 59.2(2) . . . . ?
C32 C33 C35 C30 -60.9(3) . . . . ?
C29 C30 C35 C33 -58.6(2) . . . . ?
C31 C30 C35 C33 59.3(2) . . . . ?
C36 C30 C35 C33 -179.82(19) . . . . ?
C29 C30 C36 S2 53.7(2) . . . . ?
C31 C30 C36 S2 -68.4(2) . . . . ?
C35 C30 C36 S2 172.98(16) . . . . ?
C8 S2 C36 C30 114.38(17) . . . . ?

_refine_diff_density_max         0.493
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.050

