# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2238626'
loop_
_audit_author_name
_audit_author_address
'Peng An chalcogen'
;Yunnan University
China
;
_audit_update_record             
;
2023-01-29 deposited with the CCDC.	2023-07-17 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            'C50 H34 O'
_chemical_formula_weight         650.77

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

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

_cell_length_a                   30.193(3)
_cell_length_b                   5.0770(4)
_cell_length_c                   22.061(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.639(4)
_cell_angle_gamma                90
_cell_volume                     3185.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3296
_cell_measurement_theta_min      2.6985
_cell_measurement_theta_max      24.4888

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_F_000             1368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.079
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.989
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  graphite
_diffrn_measurement_method       'CCD area detector'
_diffrn_detector_area_resol_mean 'phi and omega scans'
_diffrn_reflns_number            9766
_diffrn_reflns_av_unetI/netI     0.1093
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.699
_diffrn_reflns_theta_max         25.144
_diffrn_reflns_theta_full        25.144
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_point_group_measured_fraction_full 0.897
_reflns_number_total             5091
_reflns_number_gt                2895
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.661
_reflns_Friedel_fraction_max     0.815
_reflns_Friedel_fraction_full    0.815

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0726P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 697 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -6.3(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5091
_refine_ls_number_parameters     464
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1325
_refine_ls_R_factor_gt           0.0677
_refine_ls_wR_factor_ref         0.1921
_refine_ls_wR_factor_gt          0.1465
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_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
O1 O 0.67729(18) 0.1139(10) 0.03512(19) 0.0542(14) Uani 1 1 d . . . . .
C1 C 0.4213(4) 0.044(2) 0.1732(5) 0.114(4) Uani 1 1 d . U . . .
H1 H 0.434690 -0.118716 0.165195 0.171 Uiso 1 1 calc R U . . .
H4 H 0.387777 0.025445 0.160714 0.171 Uiso 1 1 calc R U . . .
H3 H 0.433968 0.085059 0.218243 0.171 Uiso 1 1 calc R U . . .
C2 C 0.4330(3) 0.2608(16) 0.1350(4) 0.064(2) Uani 1 1 d . . . . .
H6 H 0.420081 0.424627 0.144315 0.077 Uiso 1 1 calc R U . . .
H5 H 0.417961 0.223899 0.089496 0.077 Uiso 1 1 calc R U . . .
C3 C 0.4858(3) 0.2969(16) 0.1487(3) 0.0514(19) Uani 1 1 d . . . . .
C4 C 0.5094(3) 0.1427(15) 0.1191(3) 0.0501(19) Uani 1 1 d . . . . .
H34 H 0.492922 0.014304 0.090284 0.060 Uiso 1 1 calc R U . . .
C5 C 0.5576(2) 0.1710(14) 0.1305(3) 0.0440(17) Uani 1 1 d . . . . .
C6 C 0.5826(2) 0.3734(13) 0.1725(3) 0.0413(17) Uani 1 1 d . . . . .
C7 C 0.6322(2) 0.4135(13) 0.1842(3) 0.0397(17) Uani 1 1 d . . . . .
C8 C 0.6571(2) 0.5973(13) 0.2329(3) 0.0378(16) Uani 1 1 d . . . . .
C9 C 0.7064(2) 0.6102(13) 0.2521(3) 0.0389(16) Uani 1 1 d . . . . .
C10 C 0.7317(2) 0.7875(13) 0.3036(3) 0.0413(16) Uani 1 1 d . . . . .
C11 C 0.7817(3) 0.7802(13) 0.3294(3) 0.0436(17) Uani 1 1 d . . . . .
C12 C 0.8072(3) 0.5839(14) 0.3055(3) 0.0474(18) Uani 1 1 d . . . . .
C13 C 0.8549(3) 0.5499(16) 0.3352(3) 0.059(2) Uani 1 1 d . . . . .
H26 H 0.870912 0.661236 0.368968 0.071 Uiso 1 1 calc R U . . .
C14 C 0.8798(3) 0.3561(18) 0.3166(4) 0.063(2) Uani 1 1 d . . . . .
C15 C 0.9326(3) 0.320(2) 0.3506(4) 0.081(3) Uani 1 1 d . . . . .
H30 H 0.945118 0.216326 0.323159 0.097 Uiso 1 1 calc R U . . .
H29 H 0.947579 0.491269 0.356246 0.097 Uiso 1 1 calc R U . . .
C16 C 0.9450(4) 0.192(3) 0.4129(6) 0.163(6) Uani 1 1 d . . . . .
H2 H 0.934753 0.299253 0.441552 0.245 Uiso 1 1 calc R U . . .
H28 H 0.978453 0.169580 0.430250 0.245 Uiso 1 1 calc R U . . .
H27 H 0.929913 0.023201 0.408104 0.245 Uiso 1 1 calc R U . . .
C17 C 0.5817(3) 0.0188(13) 0.0962(3) 0.0436(17) Uani 1 1 d . . . . .
C18 C 0.5592(3) -0.1933(14) 0.0571(3) 0.0532(19) Uani 1 1 d . . . . .
H33 H 0.530905 -0.254847 0.059694 0.064 Uiso 1 1 calc R U . . .
C19 C 0.5774(3) -0.3114(16) 0.0156(3) 0.058(2) Uani 1 1 d . . . . .
H32 H 0.562828 -0.457780 -0.008106 0.070 Uiso 1 1 calc R U . . .
C20 C 0.6178(3) -0.2100(16) 0.0093(3) 0.059(2) Uani 1 1 d . . . . .
H7 H 0.629815 -0.278245 -0.021139 0.070 Uiso 1 1 calc R U . . .
C21 C 0.6400(3) -0.0088(15) 0.0482(3) 0.053(2) Uani 1 1 d . . . . .
C22 C 0.7202(3) 0.0246(15) 0.0783(3) 0.052(2) Uani 1 1 d . . . . .
C23 C 0.7447(3) -0.1529(16) 0.0553(3) 0.064(2) Uani 1 1 d . . . . .
H31 H 0.731792 -0.220456 0.013906 0.077 Uiso 1 1 calc R U . . .
C24 C 0.7889(3) -0.2304(18) 0.0944(4) 0.076(3) Uani 1 1 d . . . . .
H8 H 0.805390 -0.359914 0.081031 0.091 Uiso 1 1 calc R U . . .
C25 C 0.8079(3) -0.1138(17) 0.1528(4) 0.070(2) Uani 1 1 d . . . . .
H9 H 0.838303 -0.159438 0.178242 0.084 Uiso 1 1 calc R U . . .
C26 C 0.7833(3) 0.0741(14) 0.1763(3) 0.0485(19) Uani 1 1 d . . . . .
C27 C 0.8077(3) 0.2258(14) 0.2334(3) 0.0480(18) Uani 1 1 d . . . . .
C28 C 0.8555(3) 0.1979(16) 0.2656(3) 0.056(2) Uani 1 1 d . . . . .
H10 H 0.871836 0.067436 0.252268 0.067 Uiso 1 1 calc R U . . .
C29 C 0.8051(3) 0.9563(14) 0.3783(3) 0.0516(19) Uani 1 1 d . . . . .
H25 H 0.837727 0.950679 0.394948 0.062 Uiso 1 1 calc R U . . .
C30 C 0.7816(3) 1.1392(14) 0.4031(3) 0.0499(19) Uani 1 1 d . . . . .
C31 C 0.8081(3) 1.3123(16) 0.4581(3) 0.062(2) Uani 1 1 d . . . . .
H15 H 0.837924 1.360986 0.453504 0.074 Uiso 1 1 calc R U . . .
H11 H 0.790333 1.472538 0.456751 0.074 Uiso 1 1 calc R U . . .
C32 C 0.8171(4) 1.181(2) 0.5215(4) 0.115(4) Uani 1 1 d . . . . .
H14 H 0.787902 1.155611 0.528968 0.172 Uiso 1 1 calc R U . . .
H13 H 0.837563 1.288988 0.554950 0.172 Uiso 1 1 calc R U . . .
H12 H 0.831769 1.013013 0.521299 0.172 Uiso 1 1 calc R U . . .
C33 C 0.7329(3) 1.1431(14) 0.3784(3) 0.0511(19) Uani 1 1 d . . . . .
H24 H 0.716662 1.264036 0.394728 0.061 Uiso 1 1 calc R U . . .
C34 C 0.7073(3) 0.9693(13) 0.3294(3) 0.0431(17) Uani 1 1 d . . . . .
C35 C 0.6565(3) 0.9547(13) 0.3094(3) 0.0431(17) Uani 1 1 d . . . . .
C36 C 0.6316(2) 0.7623(13) 0.2634(3) 0.0405(17) Uani 1 1 d . . . . .
C37 C 0.5830(3) 0.7331(12) 0.2493(3) 0.0432(17) Uani 1 1 d . . . . .
C38 C 0.5601(3) 0.8985(13) 0.2803(3) 0.0484(18) Uani 1 1 d . . . . .
H22 H 0.527850 0.878806 0.271231 0.058 Uiso 1 1 calc R U . . .
C39 C 0.5836(3) 1.0893(14) 0.3236(3) 0.050(2) Uani 1 1 d . . . . .
C40 C 0.5571(3) 1.2559(15) 0.3577(3) 0.062(2) Uani 1 1 d . . . . .
H16 H 0.568954 1.434960 0.361733 0.074 Uiso 1 1 calc R U . . .
H20 H 0.524059 1.260269 0.331727 0.074 Uiso 1 1 calc R U . . .
C41 C 0.5622(3) 1.151(2) 0.4234(4) 0.100(3) Uani 1 1 d . . . . .
H19 H 0.548208 0.979319 0.419389 0.150 Uiso 1 1 calc R U . . .
H17 H 0.546570 1.267538 0.444044 0.150 Uiso 1 1 calc R U . . .
H18 H 0.594895 1.139920 0.448751 0.150 Uiso 1 1 calc R U . . .
C42 C 0.6308(3) 1.1203(15) 0.3367(3) 0.0505(19) Uani 1 1 d . . . . .
H21 H 0.646415 1.254219 0.364424 0.061 Uiso 1 1 calc R U . . .
C43 C 0.5582(3) 0.5292(13) 0.2039(3) 0.0425(17) Uani 1 1 d . . . . .
C44 C 0.6561(3) 0.2756(12) 0.1489(3) 0.0410(17) Uani 1 1 d . . . . .
C45 C 0.6271(3) 0.0958(13) 0.0984(3) 0.0443(18) Uani 1 1 d . . . . .
C46 C 0.7068(2) 0.2880(13) 0.1688(3) 0.0404(16) Uani 1 1 d . . . . .
C47 C 0.7317(3) 0.4401(12) 0.2238(3) 0.0389(16) Uani 1 1 d . . . . .
C48 C 0.7818(3) 0.4205(13) 0.2536(3) 0.0422(17) Uani 1 1 d . . . . .
C49 C 0.7358(3) 0.1281(14) 0.1408(3) 0.0446(17) Uani 1 1 d . . . . .
C50 C 0.5103(3) 0.4869(15) 0.1916(3) 0.052(2) Uani 1 1 d . . . . .
H23 H 0.494589 0.589145 0.212822 0.063 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
O1 C21 1.398(8) . ?
O1 C22 1.401(8) . ?
C1 C2 1.502(12) . ?
C1 H1 0.9600 . ?
C1 H4 0.9600 . ?
C1 H3 0.9600 . ?
C2 C3 1.530(9) . ?
C2 H6 0.9700 . ?
C2 H5 0.9700 . ?
C3 C4 1.364(9) . ?
C3 C50 1.380(9) . ?
C4 C5 1.395(9) . ?
C4 H34 0.9300 . ?
C5 C6 1.419(9) . ?
C5 C17 1.440(9) . ?
C6 C43 1.410(9) . ?
C6 C7 1.448(9) . ?
C7 C44 1.412(9) . ?
C7 C8 1.430(8) . ?
C8 C9 1.407(8) . ?
C8 C36 1.447(8) . ?
C9 C47 1.428(8) . ?
C9 C10 1.450(8) . ?
C10 C34 1.414(9) . ?
C10 C11 1.424(9) . ?
C11 C29 1.396(9) . ?
C11 C12 1.462(9) . ?
C12 C13 1.379(10) . ?
C12 C48 1.413(9) . ?
C13 C14 1.382(10) . ?
C13 H26 0.9300 . ?
C14 C28 1.375(10) . ?
C14 C15 1.527(10) . ?
C15 C16 1.449(13) . ?
C15 H30 0.9700 . ?
C15 H29 0.9700 . ?
C16 H2 0.9600 . ?
C16 H28 0.9600 . ?
C16 H27 0.9600 . ?
C17 C18 1.405(9) . ?
C17 C45 1.411(9) . ?
C18 C19 1.354(9) . ?
C18 H33 0.9300 . ?
C19 C20 1.374(10) . ?
C19 H32 0.9300 . ?
C20 C21 1.357(9) . ?
C20 H7 0.9300 . ?
C21 C45 1.397(9) . ?
C22 C23 1.368(10) . ?
C22 C49 1.400(8) . ?
C23 C24 1.381(10) . ?
C23 H31 0.9300 . ?
C24 C25 1.356(10) . ?
C24 H8 0.9300 . ?
C25 C26 1.411(10) . ?
C25 H9 0.9300 . ?
C26 C49 1.410(9) . ?
C26 C27 1.450(9) . ?
C27 C28 1.387(9) . ?
C27 C48 1.421(9) . ?
C28 H10 0.9300 . ?
C29 C30 1.387(9) . ?
C29 H25 0.9300 . ?
C30 C33 1.386(9) . ?
C30 C31 1.494(9) . ?
C31 C32 1.490(10) . ?
C31 H15 0.9700 . ?
C31 H11 0.9700 . ?
C32 H14 0.9600 . ?
C32 H13 0.9600 . ?
C32 H12 0.9600 . ?
C33 C34 1.409(9) . ?
C33 H24 0.9300 . ?
C34 C35 1.448(9) . ?
C35 C42 1.410(9) . ?
C35 C36 1.426(9) . ?
C36 C37 1.403(9) . ?
C37 C38 1.402(9) . ?
C37 C43 1.461(8) . ?
C38 C39 1.379(10) . ?
C38 H22 0.9300 . ?
C39 C42 1.365(9) . ?
C39 C40 1.524(9) . ?
C40 C41 1.503(10) . ?
C40 H16 0.9700 . ?
C40 H20 0.9700 . ?
C41 H19 0.9600 . ?
C41 H17 0.9600 . ?
C41 H18 0.9600 . ?
C42 H21 0.9300 . ?
C43 C50 1.394(9) . ?
C44 C46 1.446(9) . ?
C44 C45 1.479(9) . ?
C46 C47 1.421(9) . ?
C46 C49 1.473(9) . ?
C47 C48 1.436(9) . ?
C50 H23 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 O1 C22 109.9(5) . . ?
C2 C1 H1 109.5 . . ?
C2 C1 H4 109.5 . . ?
H1 C1 H4 109.5 . . ?
C2 C1 H3 109.5 . . ?
H1 C1 H3 109.5 . . ?
H4 C1 H3 109.5 . . ?
C1 C2 C3 113.8(7) . . ?
C1 C2 H6 108.8 . . ?
C3 C2 H6 108.8 . . ?
C1 C2 H5 108.8 . . ?
C3 C2 H5 108.8 . . ?
H6 C2 H5 107.7 . . ?
C4 C3 C50 118.9(7) . . ?
C4 C3 C2 121.0(7) . . ?
C50 C3 C2 120.2(7) . . ?
C3 C4 C5 122.3(7) . . ?
C3 C4 H34 118.8 . . ?
C5 C4 H34 118.8 . . ?
C4 C5 C6 119.1(7) . . ?
C4 C5 C17 122.0(6) . . ?
C6 C5 C17 118.6(6) . . ?
C43 C6 C5 118.4(6) . . ?
C43 C6 C7 120.9(6) . . ?
C5 C6 C7 120.7(6) . . ?
C44 C7 C8 120.1(6) . . ?
C44 C7 C6 121.5(6) . . ?
C8 C7 C6 118.4(6) . . ?
C9 C8 C7 119.4(6) . . ?
C9 C8 C36 120.5(6) . . ?
C7 C8 C36 120.0(6) . . ?
C8 C9 C47 120.6(6) . . ?
C8 C9 C10 119.3(6) . . ?
C47 C9 C10 120.0(6) . . ?
C34 C10 C11 118.8(6) . . ?
C34 C10 C9 120.8(6) . . ?
C11 C10 C9 120.3(6) . . ?
C29 C11 C10 119.0(6) . . ?
C29 C11 C12 121.7(7) . . ?
C10 C11 C12 119.3(6) . . ?
C13 C12 C48 120.5(7) . . ?
C13 C12 C11 120.4(6) . . ?
C48 C12 C11 119.0(7) . . ?
C14 C13 C12 122.2(7) . . ?
C14 C13 H26 118.9 . . ?
C12 C13 H26 118.9 . . ?
C28 C14 C13 117.7(7) . . ?
C28 C14 C15 120.8(8) . . ?
C13 C14 C15 121.4(8) . . ?
C16 C15 C14 114.5(8) . . ?
C16 C15 H30 108.6 . . ?
C14 C15 H30 108.6 . . ?
C16 C15 H29 108.6 . . ?
C14 C15 H29 108.6 . . ?
H30 C15 H29 107.6 . . ?
C15 C16 H2 109.5 . . ?
C15 C16 H28 109.5 . . ?
H2 C16 H28 109.5 . . ?
C15 C16 H27 109.5 . . ?
H2 C16 H27 109.5 . . ?
H28 C16 H27 109.5 . . ?
C18 C17 C45 119.8(6) . . ?
C18 C17 C5 120.6(7) . . ?
C45 C17 C5 119.4(6) . . ?
C19 C18 C17 122.2(7) . . ?
C19 C18 H33 118.9 . . ?
C17 C18 H33 118.9 . . ?
C18 C19 C20 118.6(7) . . ?
C18 C19 H32 120.7 . . ?
C20 C19 H32 120.7 . . ?
C21 C20 C19 119.0(7) . . ?
C21 C20 H7 120.5 . . ?
C19 C20 H7 120.5 . . ?
C20 C21 O1 117.7(6) . . ?
C20 C21 C45 125.2(7) . . ?
O1 C21 C45 116.9(6) . . ?
C23 C22 C49 124.6(7) . . ?
C23 C22 O1 116.9(6) . . ?
C49 C22 O1 118.4(6) . . ?
C22 C23 C24 119.1(7) . . ?
C22 C23 H31 120.5 . . ?
C24 C23 H31 120.5 . . ?
C25 C24 C23 118.7(7) . . ?
C25 C24 H8 120.7 . . ?
C23 C24 H8 120.7 . . ?
C24 C25 C26 122.5(8) . . ?
C24 C25 H9 118.8 . . ?
C26 C25 H9 118.8 . . ?
C49 C26 C25 119.4(7) . . ?
C49 C26 C27 120.2(6) . . ?
C25 C26 C27 120.2(7) . . ?
C28 C27 C48 119.9(7) . . ?
C28 C27 C26 121.9(7) . . ?
C48 C27 C26 118.1(6) . . ?
C14 C28 C27 122.4(7) . . ?
C14 C28 H10 118.8 . . ?
C27 C28 H10 118.8 . . ?
C30 C29 C11 122.8(7) . . ?
C30 C29 H25 118.6 . . ?
C11 C29 H25 118.6 . . ?
C33 C30 C29 118.0(7) . . ?
C33 C30 C31 121.3(7) . . ?
C29 C30 C31 120.6(7) . . ?
C32 C31 C30 112.2(7) . . ?
C32 C31 H15 109.2 . . ?
C30 C31 H15 109.2 . . ?
C32 C31 H11 109.2 . . ?
C30 C31 H11 109.2 . . ?
H15 C31 H11 107.9 . . ?
C31 C32 H14 109.5 . . ?
C31 C32 H13 109.5 . . ?
H14 C32 H13 109.5 . . ?
C31 C32 H12 109.5 . . ?
H14 C32 H12 109.5 . . ?
H13 C32 H12 109.5 . . ?
C30 C33 C34 121.9(7) . . ?
C30 C33 H24 119.0 . . ?
C34 C33 H24 119.0 . . ?
C33 C34 C10 119.5(7) . . ?
C33 C34 C35 121.2(6) . . ?
C10 C34 C35 119.0(6) . . ?
C42 C35 C36 118.6(7) . . ?
C42 C35 C34 121.2(6) . . ?
C36 C35 C34 120.2(6) . . ?
C37 C36 C35 119.5(6) . . ?
C37 C36 C8 121.1(6) . . ?
C35 C36 C8 119.4(6) . . ?
C38 C37 C36 118.7(6) . . ?
C38 C37 C43 122.4(7) . . ?
C36 C37 C43 118.9(6) . . ?
C39 C38 C37 122.3(7) . . ?
C39 C38 H22 118.8 . . ?
C37 C38 H22 118.8 . . ?
C42 C39 C38 119.1(7) . . ?
C42 C39 C40 121.0(7) . . ?
C38 C39 C40 119.9(7) . . ?
C41 C40 C39 112.3(6) . . ?
C41 C40 H16 109.1 . . ?
C39 C40 H16 109.1 . . ?
C41 C40 H20 109.1 . . ?
C39 C40 H20 109.1 . . ?
H16 C40 H20 107.9 . . ?
C40 C41 H19 109.5 . . ?
C40 C41 H17 109.5 . . ?
H19 C41 H17 109.5 . . ?
C40 C41 H18 109.5 . . ?
H19 C41 H18 109.5 . . ?
H17 C41 H18 109.5 . . ?
C39 C42 C35 121.8(7) . . ?
C39 C42 H21 119.1 . . ?
C35 C42 H21 119.1 . . ?
C50 C43 C6 119.7(6) . . ?
C50 C43 C37 120.0(7) . . ?
C6 C43 C37 120.2(6) . . ?
C7 C44 C46 119.7(6) . . ?
C7 C44 C45 116.1(6) . . ?
C46 C44 C45 123.7(6) . . ?
C21 C45 C17 113.3(6) . . ?
C21 C45 C44 125.4(7) . . ?
C17 C45 C44 121.3(6) . . ?
C47 C46 C44 119.0(6) . . ?
C47 C46 C49 116.1(6) . . ?
C44 C46 C49 124.5(6) . . ?
C46 C47 C9 119.6(6) . . ?
C46 C47 C48 121.8(6) . . ?
C9 C47 C48 118.5(6) . . ?
C12 C48 C27 117.2(7) . . ?
C12 C48 C47 122.1(6) . . ?
C27 C48 C47 120.6(6) . . ?
C22 C49 C26 114.6(6) . . ?
C22 C49 C46 124.7(6) . . ?
C26 C49 C46 120.7(6) . . ?
C3 C50 C43 121.5(7) . . ?
C3 C50 H23 119.2 . . ?
C43 C50 H23 119.2 . . ?

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
C1 C2 C3 C4 82.7(9) . . . . ?
C1 C2 C3 C50 -97.2(9) . . . . ?
C50 C3 C4 C5 -0.2(10) . . . . ?
C2 C3 C4 C5 180.0(7) . . . . ?
C3 C4 C5 C6 -2.4(10) . . . . ?
C3 C4 C5 C17 -176.1(6) . . . . ?
C4 C5 C6 C43 3.5(8) . . . . ?
C17 C5 C6 C43 177.3(6) . . . . ?
C4 C5 C6 C7 -178.3(6) . . . . ?
C17 C5 C6 C7 -4.5(9) . . . . ?
C43 C6 C7 C44 -174.2(6) . . . . ?
C5 C6 C7 C44 7.6(9) . . . . ?
C43 C6 C7 C8 6.0(9) . . . . ?
C5 C6 C7 C8 -172.2(5) . . . . ?
C44 C7 C8 C9 -9.6(8) . . . . ?
C6 C7 C8 C9 170.3(6) . . . . ?
C44 C7 C8 C36 172.3(5) . . . . ?
C6 C7 C8 C36 -7.9(8) . . . . ?
C7 C8 C9 C47 -0.6(8) . . . . ?
C36 C8 C9 C47 177.5(5) . . . . ?
C7 C8 C9 C10 -177.0(5) . . . . ?
C36 C8 C9 C10 1.1(8) . . . . ?
C8 C9 C10 C34 -7.7(9) . . . . ?
C47 C9 C10 C34 175.9(6) . . . . ?
C8 C9 C10 C11 172.0(6) . . . . ?
C47 C9 C10 C11 -4.4(8) . . . . ?
C34 C10 C11 C29 -1.3(9) . . . . ?
C9 C10 C11 C29 179.0(6) . . . . ?
C34 C10 C11 C12 176.8(6) . . . . ?
C9 C10 C11 C12 -2.9(9) . . . . ?
C29 C11 C12 C13 6.5(10) . . . . ?
C10 C11 C12 C13 -171.6(6) . . . . ?
C29 C11 C12 C48 -176.7(6) . . . . ?
C10 C11 C12 C48 5.2(9) . . . . ?
C48 C12 C13 C14 -0.7(11) . . . . ?
C11 C12 C13 C14 176.1(7) . . . . ?
C12 C13 C14 C28 1.4(11) . . . . ?
C12 C13 C14 C15 -179.3(7) . . . . ?
C28 C14 C15 C16 -104.7(11) . . . . ?
C13 C14 C15 C16 76.1(13) . . . . ?
C4 C5 C17 C18 -10.1(10) . . . . ?
C6 C5 C17 C18 176.3(5) . . . . ?
C4 C5 C17 C45 165.3(6) . . . . ?
C6 C5 C17 C45 -8.3(9) . . . . ?
C45 C17 C18 C19 -7.2(10) . . . . ?
C5 C17 C18 C19 168.3(7) . . . . ?
C17 C18 C19 C20 -3.6(11) . . . . ?
C18 C19 C20 C21 4.9(11) . . . . ?
C19 C20 C21 O1 -171.6(7) . . . . ?
C19 C20 C21 C45 4.8(11) . . . . ?
C22 O1 C21 C20 -102.2(7) . . . . ?
C22 O1 C21 C45 81.1(7) . . . . ?
C21 O1 C22 C23 104.0(7) . . . . ?
C21 O1 C22 C49 -78.2(8) . . . . ?
C49 C22 C23 C24 -3.0(12) . . . . ?
O1 C22 C23 C24 174.8(7) . . . . ?
C22 C23 C24 C25 -4.5(13) . . . . ?
C23 C24 C25 C26 3.2(13) . . . . ?
C24 C25 C26 C49 5.5(12) . . . . ?
C24 C25 C26 C27 -169.3(8) . . . . ?
C49 C26 C27 C28 -173.0(7) . . . . ?
C25 C26 C27 C28 1.8(10) . . . . ?
C49 C26 C27 C48 2.6(9) . . . . ?
C25 C26 C27 C48 177.3(6) . . . . ?
C13 C14 C28 C27 -0.5(11) . . . . ?
C15 C14 C28 C27 -179.8(7) . . . . ?
C48 C27 C28 C14 -1.1(11) . . . . ?
C26 C27 C28 C14 174.4(7) . . . . ?
C10 C11 C29 C30 0.0(10) . . . . ?
C12 C11 C29 C30 -178.1(6) . . . . ?
C11 C29 C30 C33 0.8(10) . . . . ?
C11 C29 C30 C31 176.4(6) . . . . ?
C33 C30 C31 C32 91.0(9) . . . . ?
C29 C30 C31 C32 -84.4(9) . . . . ?
C29 C30 C33 C34 -0.3(10) . . . . ?
C31 C30 C33 C34 -175.9(6) . . . . ?
C30 C33 C34 C10 -1.0(10) . . . . ?
C30 C33 C34 C35 172.7(6) . . . . ?
C11 C10 C34 C33 1.8(9) . . . . ?
C9 C10 C34 C33 -178.5(6) . . . . ?
C11 C10 C34 C35 -172.0(6) . . . . ?
C9 C10 C34 C35 7.6(9) . . . . ?
C33 C34 C35 C42 2.2(9) . . . . ?
C10 C34 C35 C42 175.9(6) . . . . ?
C33 C34 C35 C36 -174.9(6) . . . . ?
C10 C34 C35 C36 -1.1(9) . . . . ?
C42 C35 C36 C37 -3.5(9) . . . . ?
C34 C35 C36 C37 173.6(6) . . . . ?
C42 C35 C36 C8 177.6(6) . . . . ?
C34 C35 C36 C8 -5.3(8) . . . . ?
C9 C8 C36 C37 -173.6(6) . . . . ?
C7 C8 C36 C37 4.5(9) . . . . ?
C9 C8 C36 C35 5.3(8) . . . . ?
C7 C8 C36 C35 -176.6(5) . . . . ?
C35 C36 C37 C38 1.2(9) . . . . ?
C8 C36 C37 C38 -180.0(5) . . . . ?
C35 C36 C37 C43 -177.9(5) . . . . ?
C8 C36 C37 C43 1.0(8) . . . . ?
C36 C37 C38 C39 0.4(9) . . . . ?
C43 C37 C38 C39 179.4(6) . . . . ?
C37 C38 C39 C42 0.5(10) . . . . ?
C37 C38 C39 C40 -177.6(6) . . . . ?
C42 C39 C40 C41 -81.4(9) . . . . ?
C38 C39 C40 C41 96.6(9) . . . . ?
C38 C39 C42 C35 -2.9(10) . . . . ?
C40 C39 C42 C35 175.1(6) . . . . ?
C36 C35 C42 C39 4.5(10) . . . . ?
C34 C35 C42 C39 -172.6(6) . . . . ?
C5 C6 C43 C50 -1.9(9) . . . . ?
C7 C6 C43 C50 179.8(6) . . . . ?
C5 C6 C43 C37 177.7(5) . . . . ?
C7 C6 C43 C37 -0.6(9) . . . . ?
C38 C37 C43 C50 -2.4(9) . . . . ?
C36 C37 C43 C50 176.7(6) . . . . ?
C38 C37 C43 C6 178.0(6) . . . . ?
C36 C37 C43 C6 -2.9(8) . . . . ?
C8 C7 C44 C46 9.9(9) . . . . ?
C6 C7 C44 C46 -169.9(6) . . . . ?
C8 C7 C44 C45 -178.3(5) . . . . ?
C6 C7 C44 C45 1.8(9) . . . . ?
C20 C21 C45 C17 -14.7(10) . . . . ?
O1 C21 C45 C17 161.7(6) . . . . ?
C20 C21 C45 C44 166.9(7) . . . . ?
O1 C21 C45 C44 -16.7(10) . . . . ?
C18 C17 C45 C21 15.3(9) . . . . ?
C5 C17 C45 C21 -160.2(6) . . . . ?
C18 C17 C45 C44 -166.2(6) . . . . ?
C5 C17 C45 C44 18.3(9) . . . . ?
C7 C44 C45 C21 163.4(6) . . . . ?
C46 C44 C45 C21 -25.1(10) . . . . ?
C7 C44 C45 C17 -14.9(9) . . . . ?
C46 C44 C45 C17 156.6(6) . . . . ?
C7 C44 C46 C47 -0.1(9) . . . . ?
C45 C44 C46 C47 -171.2(5) . . . . ?
C7 C44 C46 C49 172.3(6) . . . . ?
C45 C44 C46 C49 1.1(9) . . . . ?
C44 C46 C47 C9 -10.0(9) . . . . ?
C49 C46 C47 C9 177.0(5) . . . . ?
C44 C46 C47 C48 167.5(6) . . . . ?
C49 C46 C47 C48 -5.4(9) . . . . ?
C8 C9 C47 C46 10.4(9) . . . . ?
C10 C9 C47 C46 -173.2(6) . . . . ?
C8 C9 C47 C48 -167.2(6) . . . . ?
C10 C9 C47 C48 9.2(8) . . . . ?
C13 C12 C48 C27 -0.9(9) . . . . ?
C11 C12 C48 C27 -177.7(5) . . . . ?
C13 C12 C48 C47 176.5(7) . . . . ?
C11 C12 C48 C47 -0.3(9) . . . . ?
C28 C27 C48 C12 1.8(9) . . . . ?
C26 C27 C48 C12 -173.9(6) . . . . ?
C28 C27 C48 C47 -175.6(6) . . . . ?
C26 C27 C48 C47 8.7(9) . . . . ?
C46 C47 C48 C12 175.6(6) . . . . ?
C9 C47 C48 C12 -6.9(9) . . . . ?
C46 C47 C48 C27 -7.1(9) . . . . ?
C9 C47 C48 C27 170.4(6) . . . . ?
C23 C22 C49 C26 11.1(11) . . . . ?
O1 C22 C49 C26 -166.5(6) . . . . ?
C23 C22 C49 C46 -170.5(7) . . . . ?
O1 C22 C49 C46 11.8(10) . . . . ?
C25 C26 C49 C22 -12.0(10) . . . . ?
C27 C26 C49 C22 162.8(6) . . . . ?
C25 C26 C49 C46 169.6(6) . . . . ?
C27 C26 C49 C46 -15.6(10) . . . . ?
C47 C46 C49 C22 -161.5(6) . . . . ?
C44 C46 C49 C22 26.0(10) . . . . ?
C47 C46 C49 C26 16.8(9) . . . . ?
C44 C46 C49 C26 -155.8(6) . . . . ?
C4 C3 C50 C43 1.9(10) . . . . ?
C2 C3 C50 C43 -178.3(7) . . . . ?
C6 C43 C50 C3 -0.7(10) . . . . ?
C37 C43 C50 C3 179.7(6) . . . . ?

_refine_diff_density_max         0.296
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.048

####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2238627'
loop_
_audit_author_name
_audit_author_address
'Peng An chalcogen'
;Yunnan University
China
;
_audit_update_record             
;
2023-01-29 deposited with the CCDC.	2023-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H10 Te'
_chemical_formula_sum            'C14 H10 Te'
_chemical_formula_weight         305.82

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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

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

_cell_length_a                   11.7118(7)
_cell_length_b                   12.2711(6)
_cell_length_c                   7.8403(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1126.78(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    8809
_cell_measurement_theta_min      2.4039
_cell_measurement_theta_max      27.9839

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_F_000             584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.601
_shelx_estimated_absorpt_T_min   0.562
_shelx_estimated_absorpt_T_max   0.624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5863
_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   
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71079    7.850   11.737   12.294   90.006   90.010   89.986
;
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  graphite
_diffrn_measurement_method       'CCD area detector'
_diffrn_detector_area_resol_mean 'phi and omega scans'
_diffrn_reflns_number            14089
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.404
_diffrn_reflns_theta_max         28.341
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2803
_reflns_number_gt                2106
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.858
_reflns_Friedel_fraction_max     0.992
_reflns_Friedel_fraction_full    0.994

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0336P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 840 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         2803
_refine_ls_number_parameters     136
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0743
_refine_ls_wR_factor_gt          0.0636
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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
Te1 Te 0.48163(3) 0.75419(2) 0.2532(2) 0.05273(14) Uani 1 1 d . . . . .
C1 C 0.4729(5) 0.8194(4) 0.5004(7) 0.0456(13) Uani 1 1 d . . . . .
C2 C 0.3681(6) 0.8576(4) 0.5570(7) 0.0575(14) Uani 1 1 d . . . . .
H2 H 0.3035 0.8471 0.4900 0.069 Uiso 1 1 calc R U . . .
C3 C 0.3580(6) 0.9113(4) 0.7123(8) 0.0694(19) Uani 1 1 d . . . . .
H3 H 0.2875 0.9372 0.7488 0.083 Uiso 1 1 calc R U . . .
C4 C 0.4533(8) 0.9256(5) 0.8107(8) 0.073(2) Uani 1 1 d . . . . .
H4 H 0.4475 0.9608 0.9153 0.088 Uiso 1 1 calc R U . . .
C5 C 0.5574(5) 0.8882(3) 0.7553(9) 0.0611(13) Uani 1 1 d . . . . .
H5 H 0.6213 0.8996 0.8235 0.073 Uiso 1 1 calc R U . . .
C6 C 0.5708(5) 0.8335(4) 0.6006(6) 0.0483(12) Uani 1 1 d . . . . .
C7 C 0.6851(5) 0.7978(5) 0.5531(7) 0.0555(14) Uani 1 1 d . . . . .
H7 H 0.7419 0.8477 0.5812 0.067 Uiso 1 1 calc R U . . .
C8 C 0.7247(5) 0.7089(4) 0.4783(8) 0.0565(15) Uani 1 1 d . . . . .
H8 H 0.8034 0.7083 0.4622 0.068 Uiso 1 1 calc R U . . .
C9 C 0.6657(4) 0.6108(4) 0.4162(5) 0.0423(11) Uani 1 1 d . . . . .
C10 C 0.5623(5) 0.6082(4) 0.3288(6) 0.0423(11) Uani 1 1 d . . . . .
C11 C 0.5143(5) 0.5107(4) 0.2754(9) 0.0546(14) Uani 1 1 d . . . . .
H11 H 0.4447 0.5101 0.2184 0.065 Uiso 1 1 calc R U . . .
C12 C 0.5720(8) 0.4136(5) 0.3085(7) 0.0662(19) Uani 1 1 d . . . . .
H12 H 0.5409 0.3478 0.2728 0.079 Uiso 1 1 calc R U . . .
C13 C 0.6728(6) 0.4147(4) 0.3923(7) 0.0655(17) Uani 1 1 d . . . . .
H13 H 0.7102 0.3495 0.4147 0.079 Uiso 1 1 calc R U . . .
C14 C 0.7207(5) 0.5120(4) 0.4449(7) 0.0575(14) Uani 1 1 d . . . . .
H14 H 0.7909 0.5114 0.5004 0.069 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
Te1 C1 2.099(5) . ?
Te1 C10 2.110(5) . ?
C1 C2 1.387(7) . ?
C1 C6 1.401(7) . ?
C2 C3 1.389(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.367(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.373(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.395(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.457(8) . ?
C7 C8 1.323(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.471(7) . ?
C8 H8 0.9300 . ?
C9 C14 1.391(6) . ?
C9 C10 1.392(6) . ?
C10 C11 1.386(7) . ?
C11 C12 1.394(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.351(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.382(7) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Te1 C10 94.9(2) . . ?
C2 C1 C6 120.2(5) . . ?
C2 C1 Te1 117.9(4) . . ?
C6 C1 Te1 121.7(4) . . ?
C1 C2 C3 121.0(6) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C4 C3 C2 119.1(6) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 120.2(6) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 122.4(7) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C1 117.1(5) . . ?
C5 C6 C7 118.0(5) . . ?
C1 C6 C7 124.9(5) . . ?
C8 C7 C6 133.1(5) . . ?
C8 C7 H7 113.4 . . ?
C6 C7 H7 113.4 . . ?
C7 C8 C9 131.1(6) . . ?
C7 C8 H8 114.5 . . ?
C9 C8 H8 114.5 . . ?
C14 C9 C10 117.5(5) . . ?
C14 C9 C8 116.2(5) . . ?
C10 C9 C8 126.2(4) . . ?
C11 C10 C9 121.4(5) . . ?
C11 C10 Te1 117.8(4) . . ?
C9 C10 Te1 120.5(4) . . ?
C10 C11 C12 119.0(6) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C13 C12 C11 120.4(6) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 120.6(6) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C9 121.1(6) . . ?
C13 C14 H14 119.5 . . ?
C9 C14 H14 119.5 . . ?

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 0.7(8) . . . . ?
Te1 C1 C2 C3 -173.7(4) . . . . ?
C1 C2 C3 C4 -0.5(8) . . . . ?
C2 C3 C4 C5 0.6(8) . . . . ?
C3 C4 C5 C6 -0.9(8) . . . . ?
C4 C5 C6 C1 1.0(7) . . . . ?
C4 C5 C6 C7 179.6(5) . . . . ?
C2 C1 C6 C5 -0.9(7) . . . . ?
Te1 C1 C6 C5 173.3(3) . . . . ?
C2 C1 C6 C7 -179.3(5) . . . . ?
Te1 C1 C6 C7 -5.1(7) . . . . ?
C5 C6 C7 C8 141.0(6) . . . . ?
C1 C6 C7 C8 -40.6(9) . . . . ?
C6 C7 C8 C9 -0.8(10) . . . . ?
C7 C8 C9 C14 -140.1(6) . . . . ?
C7 C8 C9 C10 41.4(9) . . . . ?
C14 C9 C10 C11 1.3(7) . . . . ?
C8 C9 C10 C11 179.8(6) . . . . ?
C14 C9 C10 Te1 -172.8(4) . . . . ?
C8 C9 C10 Te1 5.7(7) . . . . ?
C9 C10 C11 C12 -0.8(8) . . . . ?
Te1 C10 C11 C12 173.5(5) . . . . ?
C10 C11 C12 C13 0.4(9) . . . . ?
C11 C12 C13 C14 -0.6(9) . . . . ?
C12 C13 C14 C9 1.3(8) . . . . ?
C10 C9 C14 C13 -1.6(8) . . . . ?
C8 C9 C14 C13 179.8(5) . . . . ?

_refine_diff_density_max         0.433
_refine_diff_density_min         -1.057
_refine_diff_density_rms         0.137

####################################################################### 
# 
# 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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2238628'
loop_
_audit_author_name
_audit_author_address
'Peng An chalcogen'
;Yunnan University
China
;
_audit_update_record             
;
2023-01-29 deposited with the CCDC.	2023-07-17 downloaded from the CCDC.
;
_audit_creation_date             2022-05-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H8 Br4'
_chemical_formula_sum            'C18 H8 Br4'
_chemical_formula_weight         543.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.7791(14)
_cell_length_b                   9.3866(15)
_cell_length_c                   11.1959(19)
_cell_angle_alpha                105.367(6)
_cell_angle_beta                 93.035(7)
_cell_angle_gamma                99.210(7)
_cell_volume                     774.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.256
_shelx_estimated_absorpt_T_min   0.126
_exptl_absorpt_coefficient_mu    10.388
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1716 before and 0.0881 after correction.
The Ratio of minimum to maximum transmission is 0.4307.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.333
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23328
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.285
_diffrn_reflns_theta_min         2.288
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3239
_reflns_number_total             3828
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3828
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0313
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0315P)²+0.0461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0742
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C8(H8), C1(H1), C2(H2), C3(H3), C4(H4), C10(H10), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br2 Br 0.78939(4) 0.32050(4) 0.32387(3) 0.02224(9) Uani 1 1 d . . . . .
Br3 Br 0.72647(5) 0.66805(4) 0.41133(3) 0.02284(9) Uani 1 1 d . . . . .
Br1 Br 0.77495(4) 0.12091(3) 0.52271(3) 0.02199(9) Uani 1 1 d . . . . .
Br4 Br 0.71442(4) 0.83341(3) 0.70503(3) 0.02192(9) Uani 1 1 d . . . . .
C9 C 0.9415(4) 0.7422(4) 1.1322(3) 0.0245(7) Uani 1 1 d . . . . .
H9 H 0.977482 0.786135 1.218353 0.029 Uiso 1 1 calc R U . . .
C8 C 0.8397(4) 0.6016(4) 1.0919(3) 0.0210(7) Uani 1 1 d . . . . .
H8 H 0.811150 0.546461 1.150306 0.025 Uiso 1 1 calc R U . . .
C7 C 0.7765(4) 0.5373(3) 0.9651(3) 0.0167(6) Uani 1 1 d . . . . .
C12 C 0.8164(4) 0.6200(3) 0.8791(3) 0.0150(6) Uani 1 1 d . . . . .
C13 C 0.7600(4) 0.5504(3) 0.7463(3) 0.0146(6) Uani 1 1 d . . . . .
C14 C 0.7235(4) 0.3912(3) 0.7037(3) 0.0137(6) Uani 1 1 d . . . . .
C15 C 0.7444(4) 0.3241(3) 0.5765(3) 0.0160(6) Uani 1 1 d . . . . .
C16 C 0.7574(4) 0.4084(3) 0.4920(3) 0.0158(6) Uani 1 1 d . . . . .
C17 C 0.7446(4) 0.5611(3) 0.5308(3) 0.0166(6) Uani 1 1 d . . . . .
C18 C 0.7498(4) 0.6315(3) 0.6565(3) 0.0165(6) Uani 1 1 d . . . . .
C6 C 0.6722(4) 0.3866(3) 0.9210(3) 0.0158(6) Uani 1 1 d . . . . .
C1 C 0.5888(4) 0.3153(4) 1.0039(3) 0.0214(7) Uani 1 1 d . . . . .
H1 H 0.602563 0.365260 1.090419 0.026 Uiso 1 1 calc R U . . .
C2 C 0.4876(4) 0.1740(4) 0.9610(3) 0.0245(7) Uani 1 1 d . . . . .
H2 H 0.434065 0.126332 1.018158 0.029 Uiso 1 1 calc R U . . .
C3 C 0.4636(4) 0.1008(4) 0.8340(3) 0.0248(7) Uani 1 1 d . . . . .
H3 H 0.391685 0.004278 0.804442 0.030 Uiso 1 1 calc R U . . .
C4 C 0.5437(4) 0.1680(3) 0.7515(3) 0.0202(7) Uani 1 1 d . . . . .
H4 H 0.525315 0.117288 0.665066 0.024 Uiso 1 1 calc R U . . .
C5 C 0.6533(4) 0.3115(3) 0.7923(3) 0.0153(6) Uani 1 1 d . . . . .
C10 C 0.9917(4) 0.8202(4) 1.0457(3) 0.0224(7) Uani 1 1 d . . . . .
H10 H 1.068283 0.914651 1.072524 0.027 Uiso 1 1 calc R U . . .
C11 C 0.9304(4) 0.7605(3) 0.9213(3) 0.0177(6) Uani 1 1 d . . . . .
H11 H 0.965356 0.814571 0.863294 0.021 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
Br2 C16 1.891(3) . ?
Br3 C17 1.886(3) . ?
Br1 C15 1.899(3) . ?
Br4 C18 1.897(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.373(5) . ?
C9 C10 1.396(5) . ?
C8 H8 0.9500 . ?
C8 C7 1.413(4) . ?
C7 C12 1.406(4) . ?
C7 C6 1.457(4) . ?
C12 C13 1.468(4) . ?
C12 C11 1.414(4) . ?
C13 C14 1.419(4) . ?
C13 C18 1.419(4) . ?
C14 C15 1.426(4) . ?
C14 C5 1.471(4) . ?
C15 C16 1.383(4) . ?
C16 C17 1.404(4) . ?
C17 C18 1.382(4) . ?
C6 C1 1.408(4) . ?
C6 C5 1.415(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.378(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.394(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.372(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.420(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(4) . ?
C11 H11 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
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.6(3) . . ?
C10 C9 H9 120.2 . . ?
C9 C8 H8 119.4 . . ?
C9 C8 C7 121.2(3) . . ?
C7 C8 H8 119.4 . . ?
C8 C7 C6 121.6(3) . . ?
C12 C7 C8 119.3(3) . . ?
C12 C7 C6 119.1(3) . . ?
C7 C12 C13 119.5(3) . . ?
C7 C12 C11 118.4(3) . . ?
C11 C12 C13 121.5(3) . . ?
C14 C13 C12 117.8(3) . . ?
C14 C13 C18 117.8(3) . . ?
C18 C13 C12 124.3(3) . . ?
C13 C14 C15 117.1(3) . . ?
C13 C14 C5 116.6(3) . . ?
C15 C14 C5 126.0(3) . . ?
C14 C15 Br1 120.5(2) . . ?
C16 C15 Br1 118.5(2) . . ?
C16 C15 C14 120.9(3) . . ?
C15 C16 Br2 120.9(2) . . ?
C15 C16 C17 119.7(3) . . ?
C17 C16 Br2 119.4(2) . . ?
C16 C17 Br3 119.6(2) . . ?
C18 C17 Br3 121.0(2) . . ?
C18 C17 C16 119.4(3) . . ?
C13 C18 Br4 120.3(2) . . ?
C17 C18 Br4 118.3(2) . . ?
C17 C18 C13 121.0(3) . . ?
C1 C6 C7 121.3(3) . . ?
C1 C6 C5 119.5(3) . . ?
C5 C6 C7 119.2(3) . . ?
C6 C1 H1 119.6 . . ?
C2 C1 C6 120.9(3) . . ?
C2 C1 H1 119.6 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.1(3) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.5(3) . . ?
C5 C4 H4 119.2 . . ?
C6 C5 C14 119.8(3) . . ?
C6 C5 C4 117.9(3) . . ?
C4 C5 C14 121.6(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.9 . . ?
C12 C11 H11 119.5 . . ?
C10 C11 C12 120.9(3) . . ?
C10 C11 H11 119.5 . . ?

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
Br2 C16 C17 Br3 8.9(3) . . . . ?
Br2 C16 C17 C18 -169.6(2) . . . . ?
Br3 C17 C18 Br4 6.3(4) . . . . ?
Br3 C17 C18 C13 178.8(2) . . . . ?
Br1 C15 C16 Br2 4.1(4) . . . . ?
Br1 C15 C16 C17 -176.7(2) . . . . ?
C9 C8 C7 C12 -1.0(4) . . . . ?
C9 C8 C7 C6 178.4(3) . . . . ?
C9 C10 C11 C12 -0.1(5) . . . . ?
C8 C9 C10 C11 4.1(5) . . . . ?
C8 C7 C12 C13 176.4(3) . . . . ?
C8 C7 C12 C11 4.9(4) . . . . ?
C8 C7 C6 C1 18.0(4) . . . . ?
C8 C7 C6 C5 -162.6(3) . . . . ?
C7 C12 C13 C14 -21.7(4) . . . . ?
C7 C12 C13 C18 162.3(3) . . . . ?
C7 C12 C11 C10 -4.4(4) . . . . ?
C7 C6 C1 C2 178.7(3) . . . . ?
C7 C6 C5 C14 -6.2(4) . . . . ?
C7 C6 C5 C4 -176.9(3) . . . . ?
C12 C7 C6 C1 -162.5(3) . . . . ?
C12 C7 C6 C5 16.9(4) . . . . ?
C12 C13 C14 C15 -153.2(3) . . . . ?
C12 C13 C14 C5 31.8(4) . . . . ?
C12 C13 C18 Br4 -26.2(4) . . . . ?
C12 C13 C18 C17 161.5(3) . . . . ?
C13 C12 C11 C10 -175.7(3) . . . . ?
C13 C14 C15 Br1 159.3(2) . . . . ?
C13 C14 C15 C16 -15.3(4) . . . . ?
C13 C14 C5 C6 -18.2(4) . . . . ?
C13 C14 C5 C4 152.1(3) . . . . ?
C14 C13 C18 Br4 157.8(2) . . . . ?
C14 C13 C18 C17 -14.6(5) . . . . ?
C14 C15 C16 Br2 178.9(2) . . . . ?
C14 C15 C16 C17 -1.9(5) . . . . ?
C15 C14 C5 C6 167.2(3) . . . . ?
C15 C14 C5 C4 -22.4(5) . . . . ?
C15 C16 C17 Br3 -170.4(2) . . . . ?
C15 C16 C17 C18 11.2(5) . . . . ?
C16 C17 C18 Br4 -175.3(2) . . . . ?
C16 C17 C18 C13 -2.8(5) . . . . ?
C18 C13 C14 C15 23.1(4) . . . . ?
C18 C13 C14 C5 -151.9(3) . . . . ?
C6 C7 C12 C13 -3.1(4) . . . . ?
C6 C7 C12 C11 -174.5(3) . . . . ?
C6 C1 C2 C3 -1.3(5) . . . . ?
C1 C6 C5 C14 173.3(3) . . . . ?
C1 C6 C5 C4 2.6(4) . . . . ?
C1 C2 C3 C4 1.4(5) . . . . ?
C2 C3 C4 C5 0.6(5) . . . . ?
C3 C4 C5 C14 -173.1(3) . . . . ?
C3 C4 C5 C6 -2.5(4) . . . . ?
C5 C14 C15 Br1 -26.2(4) . . . . ?
C5 C14 C15 C16 159.1(3) . . . . ?
C5 C6 C1 C2 -0.7(4) . . . . ?
C10 C9 C8 C7 -3.5(5) . . . . ?
C11 C12 C13 C14 149.5(3) . . . . ?
C11 C12 C13 C18 -26.6(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2238631'
loop_
_audit_author_name
_audit_author_address
'Peng An chalcogen'
;Yunnan University
China
;
_audit_update_record             
;
2023-01-29 deposited with the CCDC.	2023-07-17 downloaded from the CCDC.
;
_audit_creation_date             2022-05-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H36 Se'
_chemical_formula_sum            'C50 H36 Se'
_chemical_formula_weight         715.75
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   13.038(4)
_cell_length_b                   12.335(3)
_cell_length_c                   21.069(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.674(12)
_cell_angle_gamma                90
_cell_volume                     3305.7(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9863
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.766
_shelx_estimated_absorpt_T_min   0.734
_exptl_absorpt_coefficient_mu    1.175
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6713
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1491 before and 0.0851 after correction.
The Ratio of minimum to maximum transmission is 0.9002.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37341
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.150
_diffrn_reflns_theta_max         25.150
_diffrn_reflns_theta_min         1.925
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4694
_reflns_number_total             5927
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.435
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         5927
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0560
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1024P)²+5.1379P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1629
_refine_ls_wR_factor_ref         0.1758
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C39-C40
 1.54 with sigma of 0.02
3. Rigid bond restraints
 C39, C40
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.001
4.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C17(H17A,H17B), C39(H39A,H39B), C43(H43A,H43B)
4.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C12(H12), C15(H15), C19(H19), C22(H22), C24(H24), C36(H36), C37(H37),
 C38(H38), C41(H41), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50)
4.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C18(H18A,H18B,H18C), C44(H44A,H44B,H44C), C40(H40A,H40B,
 H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.83461(4) 0.62816(4) 0.30380(2) 0.03875(18) Uani 1 1 d . . . . .
C1 C 0.6847(4) 0.6167(3) 0.28963(19) 0.0345(9) Uani 1 1 d . . . . .
C2 C 0.6460(3) 0.5198(3) 0.30805(17) 0.0291(8) Uani 1 1 d . . . . .
C3 C 0.7146(3) 0.4283(3) 0.34052(18) 0.0281(8) Uani 1 1 d . . . . .
C4 C 0.7010(3) 0.3934(3) 0.40241(18) 0.0265(8) Uani 1 1 d . . . . .
C5 C 0.6700(3) 0.4674(3) 0.44990(18) 0.0262(8) Uani 1 1 d . . . . .
C6 C 0.6442(3) 0.4264(3) 0.50681(18) 0.0258(8) Uani 1 1 d . . . . .
C7 C 0.6490(3) 0.3100(3) 0.51941(18) 0.0267(8) Uani 1 1 d . . . . .
C8 C 0.6124(3) 0.2653(3) 0.57126(18) 0.0286(8) Uani 1 1 d . . . . .
H8 H 0.581030 0.311579 0.597664 0.034 Uiso 1 1 calc R U . . .
C9 C 0.6205(3) 0.1551(3) 0.58534(19) 0.0289(8) Uani 1 1 d . . . . .
C10 C 0.5760(3) 0.1083(3) 0.6399(2) 0.0328(9) Uani 1 1 d . . . . .
H10A H 0.612885 0.039668 0.654809 0.039 Uiso 1 1 calc R U . . .
H10B H 0.589097 0.159484 0.676971 0.039 Uiso 1 1 calc R U . . .
C11 C 0.4599(4) 0.0868(5) 0.6193(2) 0.0537(13) Uani 1 1 d . . . . .
H11A H 0.422583 0.155220 0.607122 0.081 Uiso 1 1 calc R U . . .
H11B H 0.434999 0.053559 0.655402 0.081 Uiso 1 1 calc R U . . .
H11C H 0.446363 0.037455 0.581889 0.081 Uiso 1 1 calc R U . . .
C12 C 0.6683(3) 0.0896(3) 0.54708(19) 0.0304(9) Uani 1 1 d . . . . .
H12 H 0.675110 0.014289 0.556464 0.037 Uiso 1 1 calc R U . . .
C13 C 0.7068(3) 0.1306(3) 0.49512(19) 0.0289(8) Uani 1 1 d . . . . .
C14 C 0.7591(3) 0.0604(3) 0.45575(19) 0.0295(8) Uani 1 1 d . . . . .
C15 C 0.7931(3) -0.0435(3) 0.4770(2) 0.0322(9) Uani 1 1 d . . . . .
H15 H 0.783348 -0.068008 0.518005 0.039 Uiso 1 1 calc R U . . .
C16 C 0.8409(3) -0.1122(3) 0.4396(2) 0.0330(9) Uani 1 1 d . . . . .
C17 C 0.8888(4) -0.2183(3) 0.4672(2) 0.0399(10) Uani 1 1 d . . . . .
H17A H 0.845278 -0.249946 0.495610 0.048 Uiso 1 1 calc R U . . .
H17B H 0.888895 -0.269783 0.431179 0.048 Uiso 1 1 calc R U . . .
C18 C 0.9996(4) -0.2032(4) 0.5059(2) 0.0458(11) Uani 1 1 d . . . . .
H18A H 1.041559 -0.166961 0.478808 0.069 Uiso 1 1 calc R U . . .
H18B H 1.030587 -0.274113 0.519631 0.069 Uiso 1 1 calc R U . . .
H18C H 0.998882 -0.158725 0.544304 0.069 Uiso 1 1 calc R U . . .
C19 C 0.8480(3) -0.0771(3) 0.3784(2) 0.0345(9) Uani 1 1 d . . . . .
H19 H 0.874375 -0.125605 0.350754 0.041 Uiso 1 1 calc R U . . .
C20 C 0.8179(3) 0.0264(3) 0.3559(2) 0.0327(9) Uani 1 1 d . . . . .
C21 C 0.8300(3) 0.0644(4) 0.29241(19) 0.0324(9) Uani 1 1 d . . . . .
C22 C 0.8518(3) -0.0077(4) 0.2456(2) 0.0368(10) Uani 1 1 d . . . . .
H22 H 0.856417 -0.082972 0.255188 0.044 Uiso 1 1 calc R U . . .
C23 C 0.8667(3) 0.0271(4) 0.1860(2) 0.0401(11) Uani 1 1 d . . . . .
C24 C 0.8598(3) 0.1374(4) 0.1727(2) 0.0401(11) Uani 1 1 d . . . . .
H24 H 0.869090 0.162157 0.131616 0.048 Uiso 1 1 calc R U . . .
C25 C 0.8398(3) 0.2132(4) 0.21762(19) 0.0324(9) Uani 1 1 d . . . . .
C26 C 0.8460(3) 0.3299(4) 0.20650(19) 0.0332(9) Uani 1 1 d . . . . .
C27 C 0.8172(3) 0.4048(3) 0.25099(19) 0.0306(9) Uani 1 1 d . . . . .
C28 C 0.7728(3) 0.3639(3) 0.30529(18) 0.0288(8) Uani 1 1 d . . . . .
C29 C 0.7878(3) 0.2524(3) 0.32182(18) 0.0280(8) Uani 1 1 d . . . . .
C30 C 0.8215(3) 0.1765(3) 0.27782(19) 0.0306(9) Uani 1 1 d . . . . .
C31 C 0.7596(3) 0.2119(3) 0.37855(18) 0.0271(8) Uani 1 1 d . . . . .
C32 C 0.7772(3) 0.0994(3) 0.39640(19) 0.0285(8) Uani 1 1 d . . . . .
C33 C 0.7212(3) 0.2835(3) 0.42058(18) 0.0254(8) Uani 1 1 d . . . . .
C34 C 0.6939(3) 0.2418(3) 0.47930(18) 0.0256(8) Uani 1 1 d . . . . .
C35 C 0.8436(3) 0.5151(4) 0.2426(2) 0.0357(9) Uani 1 1 d . . . . .
C36 C 0.8863(3) 0.5487(4) 0.1912(2) 0.0383(10) Uani 1 1 d . . . . .
H36 H 0.901405 0.623253 0.186640 0.046 Uiso 1 1 calc R U . . .
C37 C 0.9070(3) 0.4750(4) 0.1469(2) 0.0425(11) Uani 1 1 d . . . . .
H37 H 0.934036 0.498233 0.110870 0.051 Uiso 1 1 calc R U . . .
C38 C 0.8883(3) 0.3688(4) 0.1553(2) 0.0403(11) Uani 1 1 d . . . . .
H38 H 0.904594 0.318121 0.125014 0.048 Uiso 1 1 calc R U . . .
C39 C 0.8932(4) -0.0509(4) 0.1356(2) 0.0529(13) Uani 1 1 d D U . . .
H39A H 0.839239 -0.042373 0.094845 0.063 Uiso 1 1 calc R U . . .
H39B H 0.961351 -0.028297 0.126384 0.063 Uiso 1 1 calc R U . . .
C41 C 0.6199(3) 0.4990(3) 0.55273(18) 0.0284(8) Uani 1 1 d . . . . .
H41 H 0.602285 0.470366 0.590827 0.034 Uiso 1 1 calc R U . . .
C42 C 0.6204(3) 0.6104(3) 0.54499(18) 0.0270(8) Uani 1 1 d . . . . .
C43 C 0.5918(3) 0.6828(3) 0.59622(19) 0.0316(9) Uani 1 1 d . . . . .
H43A H 0.634384 0.660569 0.639122 0.038 Uiso 1 1 calc R U . . .
H43B H 0.517114 0.669784 0.596898 0.038 Uiso 1 1 calc R U . . .
C44 C 0.6069(4) 0.8034(4) 0.5882(2) 0.0449(11) Uani 1 1 d . . . . .
H44A H 0.680927 0.818151 0.588715 0.067 Uiso 1 1 calc R U . . .
H44B H 0.586480 0.842437 0.624015 0.067 Uiso 1 1 calc R U . . .
H44C H 0.563062 0.827521 0.546719 0.067 Uiso 1 1 calc R U . . .
C45 C 0.6496(3) 0.6499(3) 0.48960(19) 0.0287(8) Uani 1 1 d . . . . .
H45 H 0.652426 0.726029 0.483227 0.034 Uiso 1 1 calc R U . . .
C46 C 0.6744(3) 0.5813(3) 0.44416(18) 0.0295(8) Uani 1 1 d . . . . .
H46 H 0.695371 0.611353 0.407459 0.035 Uiso 1 1 calc R U . . .
C47 C 0.5373(3) 0.5065(3) 0.29669(18) 0.0316(9) Uani 1 1 d . . . . .
H47 H 0.508977 0.440276 0.308244 0.038 Uiso 1 1 calc R U . . .
C48 C 0.4699(4) 0.5890(4) 0.2687(2) 0.0400(10) Uani 1 1 d . . . . .
H48 H 0.396018 0.578994 0.261329 0.048 Uiso 1 1 calc R U . . .
C49 C 0.5103(4) 0.6859(4) 0.2515(2) 0.0447(11) Uani 1 1 d . . . . .
H49 H 0.464215 0.742505 0.232530 0.054 Uiso 1 1 calc R U . . .
C50 C 0.6172(4) 0.6998(4) 0.2618(2) 0.0426(11) Uani 1 1 d . . . . .
H50 H 0.645116 0.766037 0.250027 0.051 Uiso 1 1 calc R U . . .
C40 C 0.9001(9) -0.1613(7) 0.1519(5) 0.120(3) Uani 1 1 d D U . . .
H40A H 0.960142 -0.173196 0.188348 0.180 Uiso 1 1 calc R U . . .
H40B H 0.909480 -0.203756 0.114285 0.180 Uiso 1 1 calc R U . . .
H40C H 0.835307 -0.184186 0.164488 0.180 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
Se1 C1 1.916(5) . ?
Se1 C35 1.921(4) . ?
C1 C2 1.385(6) . ?
C1 C50 1.393(6) . ?
C2 C3 1.507(5) . ?
C2 C47 1.395(6) . ?
C3 C4 1.421(5) . ?
C3 C28 1.416(5) . ?
C4 C5 1.474(5) . ?
C4 C33 1.418(5) . ?
C5 C6 1.409(5) . ?
C5 C46 1.412(5) . ?
C6 C7 1.459(6) . ?
C6 C41 1.405(5) . ?
C7 C8 1.398(5) . ?
C7 C34 1.408(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(6) . ?
C9 C10 1.511(5) . ?
C9 C12 1.382(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.505(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C13 1.395(6) . ?
C13 C14 1.467(5) . ?
C13 C34 1.413(5) . ?
C14 C15 1.397(6) . ?
C14 C32 1.407(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.393(6) . ?
C16 C17 1.511(6) . ?
C16 C19 1.383(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.507(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C20 1.389(6) . ?
C20 C21 1.457(6) . ?
C20 C32 1.421(6) . ?
C21 C22 1.403(6) . ?
C21 C30 1.416(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(6) . ?
C23 C24 1.388(7) . ?
C23 C39 1.526(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.395(6) . ?
C25 C26 1.463(6) . ?
C25 C30 1.415(6) . ?
C26 C27 1.424(6) . ?
C26 C38 1.399(6) . ?
C27 C28 1.480(5) . ?
C27 C35 1.424(6) . ?
C28 C29 1.422(6) . ?
C29 C30 1.452(5) . ?
C29 C31 1.416(5) . ?
C31 C32 1.444(6) . ?
C31 C33 1.417(5) . ?
C33 C34 1.454(5) . ?
C35 C36 1.384(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.371(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.351(7) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.403(9) . ?
C41 H41 0.9500 . ?
C41 C42 1.384(5) . ?
C42 C43 1.509(5) . ?
C42 C45 1.393(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.515(6) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45 0.9500 . ?
C45 C46 1.369(6) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.388(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.387(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.373(7) . ?
C50 H50 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
C1 Se1 C35 92.98(17) . . ?
C2 C1 Se1 116.2(3) . . ?
C2 C1 C50 121.1(4) . . ?
C50 C1 Se1 122.7(3) . . ?
C1 C2 C3 123.9(4) . . ?
C1 C2 C47 118.2(4) . . ?
C47 C2 C3 118.0(3) . . ?
C4 C3 C2 117.5(3) . . ?
C28 C3 C2 121.0(3) . . ?
C28 C3 C4 120.0(4) . . ?
C3 C4 C5 122.9(3) . . ?
C33 C4 C3 119.0(3) . . ?
C33 C4 C5 118.1(3) . . ?
C6 C5 C4 120.5(3) . . ?
C6 C5 C46 116.9(3) . . ?
C46 C5 C4 122.4(3) . . ?
C5 C6 C7 120.0(3) . . ?
C41 C6 C5 119.3(3) . . ?
C41 C6 C7 120.6(3) . . ?
C8 C7 C6 121.5(3) . . ?
C8 C7 C34 119.4(4) . . ?
C34 C7 C6 119.1(3) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 122.0(4) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 C10 120.8(4) . . ?
C12 C9 C8 118.0(4) . . ?
C12 C9 C10 121.1(4) . . ?
C9 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 C9 112.2(3) . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12 119.0 . . ?
C9 C12 C13 122.1(4) . . ?
C13 C12 H12 119.0 . . ?
C12 C13 C14 121.5(4) . . ?
C12 C13 C34 119.5(4) . . ?
C34 C13 C14 119.0(4) . . ?
C15 C14 C13 121.0(4) . . ?
C15 C14 C32 119.6(4) . . ?
C32 C14 C13 119.4(4) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.8(4) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 C17 120.5(4) . . ?
C19 C16 C15 117.8(4) . . ?
C19 C16 C17 121.5(4) . . ?
C16 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 C16 111.5(4) . . ?
C18 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19 118.8 . . ?
C16 C19 C20 122.3(4) . . ?
C20 C19 H19 118.8 . . ?
C19 C20 C21 122.0(4) . . ?
C19 C20 C32 119.5(4) . . ?
C32 C20 C21 118.5(4) . . ?
C22 C21 C20 121.4(4) . . ?
C22 C21 C30 119.0(4) . . ?
C30 C21 C20 119.6(4) . . ?
C21 C22 H22 118.9 . . ?
C23 C22 C21 122.3(4) . . ?
C23 C22 H22 118.9 . . ?
C22 C23 C24 118.1(4) . . ?
C22 C23 C39 122.3(4) . . ?
C24 C23 C39 119.5(4) . . ?
C23 C24 H24 118.9 . . ?
C23 C24 C25 122.3(4) . . ?
C25 C24 H24 118.9 . . ?
C24 C25 C26 121.7(4) . . ?
C24 C25 C30 119.1(4) . . ?
C30 C25 C26 119.0(4) . . ?
C27 C26 C25 120.1(4) . . ?
C38 C26 C25 120.4(4) . . ?
C38 C26 C27 119.3(4) . . ?
C26 C27 C28 119.5(4) . . ?
C26 C27 C35 115.6(4) . . ?
C35 C27 C28 124.6(4) . . ?
C3 C28 C27 124.1(4) . . ?
C3 C28 C29 118.4(4) . . ?
C29 C28 C27 117.6(3) . . ?
C28 C29 C30 120.8(4) . . ?
C31 C29 C28 120.1(4) . . ?
C31 C29 C30 118.9(4) . . ?
C21 C30 C29 120.7(4) . . ?
C25 C30 C21 119.1(4) . . ?
C25 C30 C29 120.0(4) . . ?
C29 C31 C32 120.2(3) . . ?
C29 C31 C33 120.0(4) . . ?
C33 C31 C32 119.6(3) . . ?
C14 C32 C20 118.4(4) . . ?
C14 C32 C31 120.8(4) . . ?
C20 C32 C31 120.8(4) . . ?
C4 C33 C34 120.2(3) . . ?
C31 C33 C4 119.8(3) . . ?
C31 C33 C34 119.8(3) . . ?
C7 C34 C13 118.8(3) . . ?
C7 C34 C33 120.7(3) . . ?
C13 C34 C33 120.4(3) . . ?
C27 C35 Se1 123.9(3) . . ?
C36 C35 Se1 113.7(3) . . ?
C36 C35 C27 122.2(4) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.4(4) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 120.4 . . ?
C38 C37 C36 119.1(4) . . ?
C38 C37 H37 120.4 . . ?
C26 C38 H38 118.5 . . ?
C37 C38 C26 123.1(4) . . ?
C37 C38 H38 118.5 . . ?
C23 C39 H39A 108.0 . . ?
C23 C39 H39B 108.0 . . ?
H39A C39 H39B 107.3 . . ?
C40 C39 C23 117.0(6) . . ?
C40 C39 H39A 108.0 . . ?
C40 C39 H39B 108.0 . . ?
C6 C41 H41 118.5 . . ?
C42 C41 C6 123.0(4) . . ?
C42 C41 H41 118.5 . . ?
C41 C42 C43 119.6(3) . . ?
C41 C42 C45 117.1(4) . . ?
C45 C42 C43 123.3(3) . . ?
C42 C43 H43A 108.2 . . ?
C42 C43 H43B 108.2 . . ?
C42 C43 C44 116.3(3) . . ?
H43A C43 H43B 107.4 . . ?
C44 C43 H43A 108.2 . . ?
C44 C43 H43B 108.2 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45 119.3 . . ?
C46 C45 C42 121.3(4) . . ?
C46 C45 H45 119.3 . . ?
C5 C46 H46 118.8 . . ?
C45 C46 C5 122.4(4) . . ?
C45 C46 H46 118.8 . . ?
C2 C47 H47 119.6 . . ?
C48 C47 C2 120.7(4) . . ?
C48 C47 H47 119.6 . . ?
C47 C48 H48 119.9 . . ?
C49 C48 C47 120.1(4) . . ?
C49 C48 H48 119.9 . . ?
C48 C49 H49 120.1 . . ?
C50 C49 C48 119.7(4) . . ?
C50 C49 H49 120.1 . . ?
C1 C50 H50 120.0 . . ?
C49 C50 C1 120.1(4) . . ?
C49 C50 H50 120.0 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
Se1 C1 C2 C3 2.9(5) . . . . ?
Se1 C1 C2 C47 -177.9(3) . . . . ?
Se1 C1 C50 C49 178.4(3) . . . . ?
Se1 C35 C36 C37 173.8(3) . . . . ?
C1 C2 C3 C4 121.8(4) . . . . ?
C1 C2 C3 C28 -72.1(5) . . . . ?
C1 C2 C47 C48 -1.1(6) . . . . ?
C2 C1 C50 C49 -0.9(6) . . . . ?
C2 C3 C4 C5 -32.2(5) . . . . ?
C2 C3 C4 C33 149.9(4) . . . . ?
C2 C3 C28 C27 32.3(6) . . . . ?
C2 C3 C28 C29 -146.2(4) . . . . ?
C2 C47 C48 C49 0.2(6) . . . . ?
C3 C2 C47 C48 178.1(4) . . . . ?
C3 C4 C5 C6 171.6(3) . . . . ?
C3 C4 C5 C46 -14.6(6) . . . . ?
C3 C4 C33 C31 3.3(5) . . . . ?
C3 C4 C33 C34 -171.3(3) . . . . ?
C3 C28 C29 C30 163.7(3) . . . . ?
C3 C28 C29 C31 -9.8(5) . . . . ?
C4 C3 C28 C27 -161.8(4) . . . . ?
C4 C3 C28 C29 19.6(5) . . . . ?
C4 C5 C6 C7 0.7(5) . . . . ?
C4 C5 C6 C41 177.0(3) . . . . ?
C4 C5 C46 C45 -177.4(4) . . . . ?
C4 C33 C34 C7 -1.1(5) . . . . ?
C4 C33 C34 C13 175.4(3) . . . . ?
C5 C4 C33 C31 -174.7(3) . . . . ?
C5 C4 C33 C34 10.7(5) . . . . ?
C5 C6 C7 C8 -172.5(3) . . . . ?
C5 C6 C7 C34 9.1(5) . . . . ?
C5 C6 C41 C42 -0.2(6) . . . . ?
C6 C5 C46 C45 -3.4(6) . . . . ?
C6 C7 C8 C9 -177.3(3) . . . . ?
C6 C7 C34 C13 174.5(3) . . . . ?
C6 C7 C34 C33 -9.0(5) . . . . ?
C6 C41 C42 C43 179.1(4) . . . . ?
C6 C41 C42 C45 -1.9(6) . . . . ?
C7 C6 C41 C42 176.0(4) . . . . ?
C7 C8 C9 C10 -177.3(3) . . . . ?
C7 C8 C9 C12 1.2(6) . . . . ?
C8 C7 C34 C13 -3.9(5) . . . . ?
C8 C7 C34 C33 172.6(3) . . . . ?
C8 C9 C10 C11 82.2(5) . . . . ?
C8 C9 C12 C13 -0.7(6) . . . . ?
C9 C12 C13 C14 178.8(4) . . . . ?
C9 C12 C13 C34 -2.1(6) . . . . ?
C10 C9 C12 C13 177.8(4) . . . . ?
C12 C9 C10 C11 -96.3(5) . . . . ?
C12 C13 C14 C15 -14.3(6) . . . . ?
C12 C13 C14 C32 167.0(4) . . . . ?
C12 C13 C34 C7 4.4(5) . . . . ?
C12 C13 C34 C33 -172.1(3) . . . . ?
C13 C14 C15 C16 178.6(4) . . . . ?
C13 C14 C32 C20 -173.5(3) . . . . ?
C13 C14 C32 C31 9.3(5) . . . . ?
C14 C13 C34 C7 -176.5(3) . . . . ?
C14 C13 C34 C33 7.0(5) . . . . ?
C14 C15 C16 C17 172.4(4) . . . . ?
C14 C15 C16 C19 -4.0(6) . . . . ?
C15 C14 C32 C20 7.8(5) . . . . ?
C15 C14 C32 C31 -169.3(3) . . . . ?
C15 C16 C17 C18 -84.8(5) . . . . ?
C15 C16 C19 C20 5.8(6) . . . . ?
C16 C19 C20 C21 177.2(4) . . . . ?
C16 C19 C20 C32 -0.7(6) . . . . ?
C17 C16 C19 C20 -170.6(4) . . . . ?
C19 C16 C17 C18 91.5(5) . . . . ?
C19 C20 C21 C22 13.5(6) . . . . ?
C19 C20 C21 C30 -165.4(4) . . . . ?
C19 C20 C32 C14 -6.2(5) . . . . ?
C19 C20 C32 C31 171.0(4) . . . . ?
C20 C21 C22 C23 -178.0(4) . . . . ?
C20 C21 C30 C25 176.1(3) . . . . ?
C20 C21 C30 C29 -8.0(5) . . . . ?
C21 C20 C32 C14 175.8(3) . . . . ?
C21 C20 C32 C31 -7.0(5) . . . . ?
C21 C22 C23 C24 0.1(6) . . . . ?
C21 C22 C23 C39 178.3(4) . . . . ?
C22 C21 C30 C25 -2.7(5) . . . . ?
C22 C21 C30 C29 173.2(3) . . . . ?
C22 C23 C24 C25 0.8(7) . . . . ?
C22 C23 C39 C40 1.2(8) . . . . ?
C23 C24 C25 C26 172.1(4) . . . . ?
C23 C24 C25 C30 -2.6(6) . . . . ?
C24 C23 C39 C40 179.4(6) . . . . ?
C24 C25 C26 C27 175.2(4) . . . . ?
C24 C25 C26 C38 -10.1(6) . . . . ?
C24 C25 C30 C21 3.6(5) . . . . ?
C24 C25 C30 C29 -172.3(4) . . . . ?
C25 C26 C27 C28 -5.0(5) . . . . ?
C25 C26 C27 C35 169.2(4) . . . . ?
C25 C26 C38 C37 -172.4(4) . . . . ?
C26 C25 C30 C21 -171.3(3) . . . . ?
C26 C25 C30 C29 12.8(5) . . . . ?
C26 C27 C28 C3 -161.2(4) . . . . ?
C26 C27 C28 C29 17.4(5) . . . . ?
C26 C27 C35 Se1 -169.5(3) . . . . ?
C26 C27 C35 C36 5.2(6) . . . . ?
C27 C26 C38 C37 2.4(6) . . . . ?
C27 C28 C29 C30 -14.9(5) . . . . ?
C27 C28 C29 C31 171.5(3) . . . . ?
C27 C35 C36 C37 -1.4(7) . . . . ?
C28 C3 C4 C5 161.4(3) . . . . ?
C28 C3 C4 C33 -16.4(5) . . . . ?
C28 C27 C35 Se1 4.4(6) . . . . ?
C28 C27 C35 C36 179.1(4) . . . . ?
C28 C29 C30 C21 -175.9(3) . . . . ?
C28 C29 C30 C25 -0.1(5) . . . . ?
C28 C29 C31 C32 -178.4(3) . . . . ?
C28 C29 C31 C33 -3.0(5) . . . . ?
C29 C31 C32 C14 173.8(3) . . . . ?
C29 C31 C32 C20 -3.2(5) . . . . ?
C29 C31 C33 C4 6.4(5) . . . . ?
C29 C31 C33 C34 -179.0(3) . . . . ?
C30 C21 C22 C23 0.9(6) . . . . ?
C30 C25 C26 C27 -10.1(5) . . . . ?
C30 C25 C26 C38 164.6(4) . . . . ?
C30 C29 C31 C32 7.9(5) . . . . ?
C30 C29 C31 C33 -176.7(3) . . . . ?
C31 C29 C30 C21 -2.3(5) . . . . ?
C31 C29 C30 C25 173.5(3) . . . . ?
C31 C33 C34 C7 -175.7(3) . . . . ?
C31 C33 C34 C13 0.8(5) . . . . ?
C32 C14 C15 C16 -2.8(6) . . . . ?
C32 C20 C21 C22 -168.6(4) . . . . ?
C32 C20 C21 C30 12.6(5) . . . . ?
C32 C31 C33 C4 -178.3(3) . . . . ?
C32 C31 C33 C34 -3.6(5) . . . . ?
C33 C4 C5 C6 -10.5(5) . . . . ?
C33 C4 C5 C46 163.3(4) . . . . ?
C33 C31 C32 C14 -1.5(5) . . . . ?
C33 C31 C32 C20 -178.6(3) . . . . ?
C34 C7 C8 C9 1.1(6) . . . . ?
C34 C13 C14 C15 166.6(4) . . . . ?
C34 C13 C14 C32 -12.1(5) . . . . ?
C35 C27 C28 C3 25.2(6) . . . . ?
C35 C27 C28 C29 -156.3(4) . . . . ?
C35 C36 C37 C38 -2.2(7) . . . . ?
C36 C37 C38 C26 1.6(7) . . . . ?
C38 C26 C27 C28 -179.8(4) . . . . ?
C38 C26 C27 C35 -5.6(5) . . . . ?
C39 C23 C24 C25 -177.5(4) . . . . ?
C41 C6 C7 C8 11.3(5) . . . . ?
C41 C6 C7 C34 -167.2(3) . . . . ?
C41 C42 C43 C44 172.9(4) . . . . ?
C41 C42 C45 C46 1.5(6) . . . . ?
C42 C45 C46 C5 1.2(6) . . . . ?
C43 C42 C45 C46 -179.7(4) . . . . ?
C45 C42 C43 C44 -6.0(6) . . . . ?
C46 C5 C6 C7 -173.5(3) . . . . ?
C46 C5 C6 C41 2.8(5) . . . . ?
C47 C2 C3 C4 -57.4(5) . . . . ?
C47 C2 C3 C28 108.8(4) . . . . ?
C47 C48 C49 C50 0.4(6) . . . . ?
C48 C49 C50 C1 -0.1(6) . . . . ?
C50 C1 C2 C3 -177.7(4) . . . . ?
C50 C1 C2 C47 1.4(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2238630'
loop_
_audit_author_name
_audit_author_address
'Peng An chalcogen'
;Yunnan University
China
;
_audit_update_record             
;
2023-01-29 deposited with the CCDC.	2023-07-17 downloaded from the CCDC.
;
_audit_creation_date             2022-09-30
_diffrn_source_power             0.05500000000000001
_audit_creation_method           
;
FinalCif V88 by Daniel Kratzert, Freiburg 2022,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C58 H52 S'
_chemical_formula_moiety         'C58 H52 S'
_exptl_crystal_colour_primary    yellow
_chemical_formula_weight         781.05
_chemical_melting_point          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C28(H28), C44(H44), C50(H50), C52(H52), C54(H54), C58(H58), C29(H29),
 C33(H33), C35(H35), C9(H9), C19(H19), C5(H5), C41(H41), C21(H21), C43(H43),
 C45(H45)
2.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C47(H47A,H47B,H47C), C3(H3A,H3B,H3C), C49(H49A,H49B,
 H49C), C25(H25A,H25B,H25C), C51(H51A,H51B,H51C), C13(H13A,H13B,H13C), C53(H53A,
 H53B,H53C), C27(H27A,H27B,H27C), C55(H55A,H55B,H55C), C7(H7A,H7B,H7C),
 C57(H57A,H57B,H57C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_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                   20.8041(6)
_cell_length_b                   7.5111(2)
_cell_length_c                   27.2964(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.9110(10)
_cell_angle_gamma                90
_cell_volume                     4264.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9872
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      68.31
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6378
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1215 before and 0.0524 after correction.
The Ratio of minimum to maximum transmission is 0.8469.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.796
_shelx_estimated_absorpt_T_max   0.862
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.1
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            34271
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_theta_min         2.691
_diffrn_reflns_theta_max         68.401
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7760
_reflns_number_gt                6801
_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       
'Bruker BIS V6.2.16/2021-10-22 && APEX4 2022.1-1'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.0599P)²+1.7873P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7760
_refine_ls_number_parameters     544
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.1164
_refine_ls_wR_factor_gt          0.1115
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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 0.58195(2) 1.01460(5) 0.29471(2) 0.03248(12) Uani 1 1 d . . . . .
C1 C 0.46013(7) 0.5194(2) 0.33339(5) 0.0245(3) Uani 1 1 d . . . . .
C4 C 0.45027(7) 0.3834(2) 0.29825(5) 0.0240(3) Uani 1 1 d . . . . .
C6 C 0.48693(7) 0.3836(2) 0.25485(5) 0.0241(3) Uani 1 1 d . . . . .
C8 C 0.62295(7) 0.6743(2) 0.29641(5) 0.0259(3) Uani 1 1 d . . . . .
C10 C 0.39296(7) 0.1095(2) 0.27092(5) 0.0251(3) Uani 1 1 d . . . . .
C12 C 0.53768(7) 0.5061(2) 0.24988(5) 0.0248(3) Uani 1 1 d . . . . .
C14 C 0.55407(7) 0.6206(2) 0.28961(5) 0.0253(3) Uani 1 1 d . . . . .
C16 C 0.50959(7) 0.6488(2) 0.32746(5) 0.0249(3) Uani 1 1 d . . . . .
C18 C 0.40340(7) 0.2451(2) 0.30620(5) 0.0244(3) Uani 1 1 d . . . . .
C20 C 0.47467(7) 0.2507(2) 0.21757(5) 0.0243(3) Uani 1 1 d . . . . .
C22 C 0.42587(7) 0.5106(2) 0.37916(5) 0.0259(3) Uani 1 1 d . . . . .
C24 C 0.42800(7) 0.1158(2) 0.22475(5) 0.0250(3) Uani 1 1 d . . . . .
C26 C 0.51119(7) 0.8026(2) 0.36091(5) 0.0262(3) Uani 1 1 d . . . . .
C28 C 0.34920(7) -0.0269(2) 0.28103(5) 0.0274(3) Uani 1 1 d . . . . .
H28 H 0.344439 -0.121683 0.258207 0.033 Uiso 1 1 calc R U . . .
C30 C 0.43916(7) 0.6353(2) 0.41668(5) 0.0269(3) Uani 1 1 d . . . . .
C32 C 0.51016(7) 0.2510(2) 0.17369(5) 0.0262(3) Uani 1 1 d . . . . .
C34 C 0.55853(7) 0.3898(2) 0.16605(5) 0.0267(3) Uani 1 1 d . . . . .
C36 C 0.38272(7) 0.3698(2) 0.38850(5) 0.0266(3) Uani 1 1 d . . . . .
C38 C 0.57066(7) 0.5175(2) 0.20281(5) 0.0263(3) Uani 1 1 d . . . . .
C40 C 0.36798(7) 0.2405(2) 0.35005(5) 0.0262(3) Uani 1 1 d . . . . .
C42 C 0.31257(7) -0.0291(2) 0.32302(5) 0.0277(3) Uani 1 1 d . . . . .
C44 C 0.35839(7) 0.3502(2) 0.43558(5) 0.0290(3) Uani 1 1 d . . . . .
H44 H 0.328775 0.256648 0.441522 0.035 Uiso 1 1 calc R U . . .
C46 C 0.44716(7) -0.0005(2) 0.14281(5) 0.0287(3) Uani 1 1 d . . . . .
C48 C 0.47511(7) 0.7959(2) 0.40470(5) 0.0277(3) Uani 1 1 d . . . . .
C50 C 0.41547(7) 0.6047(2) 0.46385(5) 0.0297(3) Uani 1 1 d . . . . .
H50 H 0.427049 0.684415 0.489535 0.036 Uiso 1 1 calc R U . . .
C52 C 0.41551(7) -0.0059(2) 0.18736(5) 0.0274(3) Uani 1 1 d . . . . .
H52 H 0.384241 -0.095932 0.192403 0.033 Uiso 1 1 calc R U . . .
C54 C 0.32199(7) 0.1081(2) 0.35642(5) 0.0289(3) Uani 1 1 d . . . . .
H54 H 0.296050 0.111899 0.384732 0.035 Uiso 1 1 calc R U . . .
C56 C 0.42807(8) -0.1325(2) 0.10198(6) 0.0321(4) Uani 1 1 d . . . . .
C58 C 0.66964(7) 0.5411(2) 0.29902(5) 0.0296(3) Uani 1 1 d . . . . .
H58 H 0.657225 0.419645 0.296628 0.036 Uiso 1 1 calc R U . . .
C29 C 0.49486(7) 0.1257(2) 0.13723(5) 0.0291(3) Uani 1 1 d . . . . .
H29 H 0.518151 0.127658 0.107579 0.035 Uiso 1 1 calc R U . . .
C15 C 0.37583(7) 0.4622(2) 0.47405(6) 0.0297(3) Uani 1 1 d . . . . .
C31 C 0.26200(8) -0.1727(2) 0.33348(6) 0.0320(4) Uani 1 1 d . . . . .
C2 C 0.62924(8) 0.5495(2) 0.10971(6) 0.0326(4) Uani 1 1 d . . . . .
C33 C 0.59018(8) 0.4075(2) 0.12077(6) 0.0315(3) Uani 1 1 d . . . . .
H33 H 0.584179 0.316971 0.096835 0.038 Uiso 1 1 calc R U . . .
C17 C 0.54060(7) 0.9686(2) 0.34979(5) 0.0285(3) Uani 1 1 d . . . . .
C35 C 0.63637(8) 0.6819(2) 0.14547(6) 0.0329(4) Uani 1 1 d . . . . .
H35 H 0.661328 0.784503 0.138534 0.039 Uiso 1 1 calc R U . . .
C9 C 0.60810(7) 0.6666(2) 0.19024(6) 0.0308(3) Uani 1 1 d . . . . .
H9 H 0.613899 0.759412 0.213552 0.037 Uiso 1 1 calc R U . . .
C37 C 0.35004(8) 0.4225(2) 0.52546(6) 0.0334(4) Uani 1 1 d . . . . .
C19 C 0.46992(7) 0.9466(2) 0.43474(6) 0.0306(3) Uani 1 1 d . . . . .
H19 H 0.444991 0.939971 0.463540 0.037 Uiso 1 1 calc R U . . .
C39 C 0.64263(7) 0.8513(2) 0.30072(5) 0.0296(3) Uani 1 1 d . . . . .
C5 C 0.50009(8) 1.1031(2) 0.42337(6) 0.0330(4) Uani 1 1 d . . . . .
H5 H 0.496760 1.203284 0.444405 0.040 Uiso 1 1 calc R U . . .
C41 C 0.53553(8) 1.1138(2) 0.38084(6) 0.0325(4) Uani 1 1 d . . . . .
H41 H 0.556595 1.221953 0.372905 0.039 Uiso 1 1 calc R U . . .
C21 C 0.73432(8) 0.5851(3) 0.30512(6) 0.0371(4) Uani 1 1 d . . . . .
H21 H 0.765751 0.493458 0.306841 0.045 Uiso 1 1 calc R U . . .
C43 C 0.70725(8) 0.8950(3) 0.30687(6) 0.0370(4) Uani 1 1 d . . . . .
H43 H 0.719834 1.016174 0.309828 0.044 Uiso 1 1 calc R U . . .
C11 C 0.66296(9) 0.5700(3) 0.06036(6) 0.0403(4) Uani 1 1 d . . . . .
C45 C 0.75312(8) 0.7619(3) 0.30868(6) 0.0409(4) Uani 1 1 d . . . . .
H45 H 0.797338 0.791322 0.312350 0.049 Uiso 1 1 calc R U . . .
C23 C 0.37992(9) 0.5436(3) 0.56449(6) 0.0384(4) Uani 1 1 d . . . . .
H23A H 0.362990 0.512128 0.596654 0.058 Uiso 1 1 calc R U . . .
H23B H 0.369234 0.667837 0.556995 0.058 Uiso 1 1 calc R U . . .
H23C H 0.426721 0.528690 0.564903 0.058 Uiso 1 1 calc R U . . .
C47 C 0.26853(9) -0.2354(2) 0.38705(6) 0.0398(4) Uani 1 1 d . . . . .
H47A H 0.312782 -0.274455 0.393618 0.060 Uiso 1 1 calc R U . . .
H47B H 0.239002 -0.334832 0.392589 0.060 Uiso 1 1 calc R U . . .
H47C H 0.257946 -0.136928 0.409044 0.060 Uiso 1 1 calc R U . . .
C3 C 0.44628(9) -0.3201(2) 0.11820(7) 0.0405(4) Uani 1 1 d . . . . .
H3A H 0.492922 -0.327178 0.123432 0.061 Uiso 1 1 calc R U . . .
H3B H 0.433086 -0.405388 0.092792 0.061 Uiso 1 1 calc R U . . .
H3C H 0.424540 -0.348550 0.148816 0.061 Uiso 1 1 calc R U . . .
C49 C 0.36503(9) 0.2294(3) 0.53953(6) 0.0411(4) Uani 1 1 d . . . . .
H49A H 0.411534 0.209424 0.538300 0.062 Uiso 1 1 calc R U . . .
H49B H 0.343109 0.148780 0.516500 0.062 Uiso 1 1 calc R U . . .
H49C H 0.350054 0.206273 0.572789 0.062 Uiso 1 1 calc R U . . .
C25 C 0.35561(8) -0.1213(3) 0.09182(6) 0.0433(4) Uani 1 1 d . . . . .
H25A H 0.332436 -0.144980 0.122115 0.065 Uiso 1 1 calc R U . . .
H25B H 0.343309 -0.209754 0.067012 0.065 Uiso 1 1 calc R U . . .
H25C H 0.344680 -0.001877 0.079842 0.065 Uiso 1 1 calc R U . . .
C51 C 0.26954(9) -0.3350(2) 0.30057(7) 0.0394(4) Uani 1 1 d . . . . .
H51A H 0.261143 -0.300910 0.266408 0.059 Uiso 1 1 calc R U . . .
H51B H 0.238901 -0.427190 0.310212 0.059 Uiso 1 1 calc R U . . .
H51C H 0.313433 -0.381308 0.303919 0.059 Uiso 1 1 calc R U . . .
C13 C 0.19518(8) -0.0919(3) 0.32534(7) 0.0433(4) Uani 1 1 d . . . . .
H13A H 0.190497 0.013158 0.346277 0.065 Uiso 1 1 calc R U . . .
H13B H 0.162357 -0.180021 0.333618 0.065 Uiso 1 1 calc R U . . .
H13C H 0.189876 -0.057030 0.290916 0.065 Uiso 1 1 calc R U . . .
C53 C 0.46213(10) -0.0897(3) 0.05392(6) 0.0496(5) Uani 1 1 d . . . . .
H53A H 0.451467 0.031906 0.043674 0.074 Uiso 1 1 calc R U . . .
H53B H 0.447948 -0.173680 0.028472 0.074 Uiso 1 1 calc R U . . .
H53C H 0.508733 -0.100186 0.058916 0.074 Uiso 1 1 calc R U . . .
C27 C 0.63855(9) 0.7382(3) 0.03430(7) 0.0498(5) Uani 1 1 d . . . . .
H27A H 0.592275 0.727190 0.027721 0.075 Uiso 1 1 calc R U . . .
H27B H 0.661096 0.752745 0.003310 0.075 Uiso 1 1 calc R U . . .
H27C H 0.646663 0.842076 0.055213 0.075 Uiso 1 1 calc R U . . .
C55 C 0.27702(9) 0.4506(3) 0.52434(7) 0.0464(5) Uani 1 1 d . . . . .
H55A H 0.259800 0.427107 0.556914 0.070 Uiso 1 1 calc R U . . .
H55B H 0.257202 0.369007 0.500511 0.070 Uiso 1 1 calc R U . . .
H55C H 0.267408 0.573750 0.514871 0.070 Uiso 1 1 calc R U . . .
C7 C 0.73550(9) 0.5839(3) 0.06993(7) 0.0510(5) Uani 1 1 d . . . . .
H7A H 0.744538 0.686805 0.091016 0.076 Uiso 1 1 calc R U . . .
H7B H 0.757552 0.598631 0.038732 0.076 Uiso 1 1 calc R U . . .
H7C H 0.750831 0.475213 0.086165 0.076 Uiso 1 1 calc R U . . .
C57 C 0.64939(13) 0.4130(4) 0.02634(8) 0.0711(8) Uani 1 1 d . . . . .
H57A H 0.665372 0.303219 0.041631 0.107 Uiso 1 1 calc R U . . .
H57B H 0.671114 0.431886 -0.004824 0.107 Uiso 1 1 calc R U . . .
H57C H 0.602957 0.403013 0.020359 0.107 Uiso 1 1 calc R U . . .


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 C17 1.7780(16) . ?
S1 C39 1.7658(17) . ?
C1 C4 1.414(2) . ?
C1 C16 1.426(2) . ?
C1 C22 1.450(2) . ?
C4 C6 1.419(2) . ?
C4 C18 1.444(2) . ?
C6 C12 1.409(2) . ?
C6 C20 1.445(2) . ?
C8 C14 1.498(2) . ?
C8 C58 1.396(2) . ?
C8 C39 1.395(2) . ?
C10 C18 1.416(2) . ?
C10 C24 1.467(2) . ?
C10 C28 1.401(2) . ?
C12 C14 1.421(2) . ?
C12 C38 1.469(2) . ?
C14 C16 1.414(2) . ?
C16 C26 1.473(2) . ?
C18 C40 1.416(2) . ?
C20 C24 1.419(2) . ?
C20 C32 1.417(2) . ?
C22 C30 1.412(2) . ?
C22 C36 1.413(2) . ?
C24 C52 1.392(2) . ?
C26 C48 1.422(2) . ?
C26 C17 1.424(2) . ?
C28 H28 0.9500 . ?
C28 C42 1.387(2) . ?
C30 C48 1.459(2) . ?
C30 C50 1.405(2) . ?
C32 C34 1.466(2) . ?
C32 C29 1.402(2) . ?
C34 C38 1.408(2) . ?
C34 C33 1.416(2) . ?
C36 C40 1.459(2) . ?
C36 C44 1.397(2) . ?
C38 C9 1.410(2) . ?
C40 C54 1.393(2) . ?
C42 C54 1.388(2) . ?
C42 C31 1.537(2) . ?
C44 H44 0.9500 . ?
C44 C15 1.389(2) . ?
C46 C52 1.393(2) . ?
C46 C56 1.539(2) . ?
C46 C29 1.383(2) . ?
C48 C19 1.403(2) . ?
C50 H50 0.9500 . ?
C50 C15 1.383(2) . ?
C52 H52 0.9500 . ?
C54 H54 0.9500 . ?
C56 C3 1.523(3) . ?
C56 C25 1.531(2) . ?
C56 C53 1.535(2) . ?
C58 H58 0.9500 . ?
C58 C21 1.393(2) . ?
C29 H29 0.9500 . ?
C15 C37 1.540(2) . ?
C31 C47 1.540(2) . ?
C31 C51 1.524(2) . ?
C31 C13 1.530(2) . ?
C2 C33 1.377(2) . ?
C2 C35 1.400(2) . ?
C2 C11 1.536(2) . ?
C33 H33 0.9500 . ?
C17 C41 1.386(2) . ?
C35 H35 0.9500 . ?
C35 C9 1.369(2) . ?
C9 H9 0.9500 . ?
C37 C23 1.526(2) . ?
C37 C49 1.531(3) . ?
C37 C55 1.534(2) . ?
C19 H19 0.9500 . ?
C19 C5 1.371(2) . ?
C39 C43 1.391(2) . ?
C5 H5 0.9500 . ?
C5 C41 1.387(2) . ?
C41 H41 0.9500 . ?
C21 H21 0.9500 . ?
C21 C45 1.387(3) . ?
C43 H43 0.9500 . ?
C43 C45 1.383(3) . ?
C11 C27 1.532(3) . ?
C11 C7 1.531(3) . ?
C11 C57 1.525(3) . ?
C45 H45 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 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
C39 S1 C17 98.13(7) . . ?
C4 C1 C16 120.82(13) . . ?
C4 C1 C22 118.91(13) . . ?
C16 C1 C22 119.64(13) . . ?
C1 C4 C6 119.45(13) . . ?
C1 C4 C18 120.61(13) . . ?
C6 C4 C18 119.94(13) . . ?
C4 C6 C20 119.74(13) . . ?
C12 C6 C4 119.63(13) . . ?
C12 C6 C20 120.50(13) . . ?
C58 C8 C14 118.48(14) . . ?
C39 C8 C14 123.10(14) . . ?
C39 C8 C58 118.42(14) . . ?
C18 C10 C24 119.22(13) . . ?
C28 C10 C18 119.02(13) . . ?
C28 C10 C24 121.76(13) . . ?
C6 C12 C14 119.54(13) . . ?
C6 C12 C38 118.92(13) . . ?
C14 C12 C38 121.49(13) . . ?
C12 C14 C8 118.38(13) . . ?
C16 C14 C8 120.34(13) . . ?
C16 C14 C12 119.75(13) . . ?
C1 C16 C26 118.26(13) . . ?
C14 C16 C1 117.57(13) . . ?
C14 C16 C26 124.17(13) . . ?
C10 C18 C4 120.80(13) . . ?
C10 C18 C40 118.76(13) . . ?
C40 C18 C4 120.42(13) . . ?
C24 C20 C6 120.61(13) . . ?
C32 C20 C6 120.37(13) . . ?
C32 C20 C24 119.00(13) . . ?
C30 C22 C1 120.09(14) . . ?
C30 C22 C36 118.91(13) . . ?
C36 C22 C1 120.81(13) . . ?
C20 C24 C10 119.51(13) . . ?
C52 C24 C10 121.29(14) . . ?
C52 C24 C20 119.19(13) . . ?
C48 C26 C16 119.08(13) . . ?
C48 C26 C17 116.38(13) . . ?
C17 C26 C16 124.11(13) . . ?
C10 C28 H28 118.7 . . ?
C42 C28 C10 122.61(14) . . ?
C42 C28 H28 118.7 . . ?
C22 C30 C48 118.76(13) . . ?
C50 C30 C22 119.25(14) . . ?
C50 C30 C48 121.95(13) . . ?
C20 C32 C34 119.29(13) . . ?
C29 C32 C20 118.91(14) . . ?
C29 C32 C34 121.65(13) . . ?
C38 C34 C32 119.91(13) . . ?
C38 C34 C33 118.53(14) . . ?
C33 C34 C32 121.38(13) . . ?
C22 C36 C40 119.71(13) . . ?
C44 C36 C22 119.06(14) . . ?
C44 C36 C40 121.08(14) . . ?
C34 C38 C12 120.19(13) . . ?
C34 C38 C9 117.46(13) . . ?
C9 C38 C12 121.79(13) . . ?
C18 C40 C36 119.04(13) . . ?
C54 C40 C18 119.39(13) . . ?
C54 C40 C36 121.51(13) . . ?
C28 C42 C54 117.42(14) . . ?
C28 C42 C31 123.28(14) . . ?
C54 C42 C31 119.29(13) . . ?
C36 C44 H44 118.7 . . ?
C15 C44 C36 122.51(15) . . ?
C15 C44 H44 118.7 . . ?
C52 C46 C56 119.57(14) . . ?
C29 C46 C52 117.79(14) . . ?
C29 C46 C56 122.64(13) . . ?
C26 C48 C30 119.79(13) . . ?
C19 C48 C26 120.61(15) . . ?
C19 C48 C30 119.43(13) . . ?
C30 C50 H50 119.0 . . ?
C15 C50 C30 122.02(14) . . ?
C15 C50 H50 119.0 . . ?
C24 C52 C46 122.42(14) . . ?
C24 C52 H52 118.8 . . ?
C46 C52 H52 118.8 . . ?
C40 C54 H54 118.7 . . ?
C42 C54 C40 122.57(14) . . ?
C42 C54 H54 118.7 . . ?
C3 C56 C46 108.99(13) . . ?
C3 C56 C25 110.07(15) . . ?
C3 C56 C53 109.02(15) . . ?
C25 C56 C46 109.74(13) . . ?
C25 C56 C53 107.48(14) . . ?
C53 C56 C46 111.53(14) . . ?
C8 C58 H58 119.8 . . ?
C21 C58 C8 120.40(16) . . ?
C21 C58 H58 119.8 . . ?
C32 C29 H29 118.8 . . ?
C46 C29 C32 122.48(14) . . ?
C46 C29 H29 118.8 . . ?
C44 C15 C37 118.77(14) . . ?
C50 C15 C44 117.80(14) . . ?
C50 C15 C37 123.43(14) . . ?
C42 C31 C47 109.92(13) . . ?
C51 C31 C42 112.02(13) . . ?
C51 C31 C47 107.86(14) . . ?
C51 C31 C13 109.49(14) . . ?
C13 C31 C42 108.52(14) . . ?
C13 C31 C47 108.98(14) . . ?
C33 C2 C35 116.98(14) . . ?
C33 C2 C11 123.32(15) . . ?
C35 C2 C11 119.68(15) . . ?
C34 C33 H33 118.4 . . ?
C2 C33 C34 123.25(15) . . ?
C2 C33 H33 118.4 . . ?
C26 C17 S1 124.44(11) . . ?
C41 C17 S1 114.02(12) . . ?
C41 C17 C26 121.43(14) . . ?
C2 C35 H35 119.3 . . ?
C9 C35 C2 121.37(15) . . ?
C9 C35 H35 119.3 . . ?
C38 C9 H9 119.0 . . ?
C35 C9 C38 122.03(14) . . ?
C35 C9 H9 119.0 . . ?
C23 C37 C15 112.16(14) . . ?
C23 C37 C49 108.10(14) . . ?
C23 C37 C55 108.92(14) . . ?
C49 C37 C15 109.84(13) . . ?
C49 C37 C55 109.47(15) . . ?
C55 C37 C15 108.33(13) . . ?
C48 C19 H19 119.3 . . ?
C5 C19 C48 121.32(14) . . ?
C5 C19 H19 119.3 . . ?
C8 C39 S1 116.46(12) . . ?
C43 C39 S1 122.36(13) . . ?
C43 C39 C8 121.10(16) . . ?
C19 C5 H5 120.3 . . ?
C19 C5 C41 119.37(14) . . ?
C41 C5 H5 120.3 . . ?
C17 C41 C5 120.85(15) . . ?
C17 C41 H41 119.6 . . ?
C5 C41 H41 119.6 . . ?
C58 C21 H21 119.8 . . ?
C45 C21 C58 120.41(17) . . ?
C45 C21 H21 119.8 . . ?
C39 C43 H43 120.0 . . ?
C45 C43 C39 119.90(16) . . ?
C45 C43 H43 120.0 . . ?
C27 C11 C2 109.72(15) . . ?
C7 C11 C2 108.66(14) . . ?
C7 C11 C27 109.98(16) . . ?
C57 C11 C2 111.93(15) . . ?
C57 C11 C27 107.34(17) . . ?
C57 C11 C7 109.21(18) . . ?
C21 C45 H45 120.1 . . ?
C43 C45 C21 119.75(16) . . ?
C43 C45 H45 120.1 . . ?
C37 C23 H23A 109.5 . . ?
C37 C23 H23B 109.5 . . ?
C37 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C31 C47 H47A 109.5 . . ?
C31 C47 H47B 109.5 . . ?
C31 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C56 C3 H3A 109.5 . . ?
C56 C3 H3B 109.5 . . ?
C56 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C37 C49 H49A 109.5 . . ?
C37 C49 H49B 109.5 . . ?
C37 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C56 C25 H25A 109.5 . . ?
C56 C25 H25B 109.5 . . ?
C56 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C51 H51A 109.5 . . ?
C31 C51 H51B 109.5 . . ?
C31 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C31 C13 H13A 109.5 . . ?
C31 C13 H13B 109.5 . . ?
C31 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C56 C53 H53A 109.5 . . ?
C56 C53 H53B 109.5 . . ?
C56 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C11 C27 H27A 109.5 . . ?
C11 C27 H27B 109.5 . . ?
C11 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C37 C55 H55A 109.5 . . ?
C37 C55 H55B 109.5 . . ?
C37 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C11 C7 H7A 109.5 . . ?
C11 C7 H7B 109.5 . . ?
C11 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C11 C57 H57A 109.5 . . ?
C11 C57 H57B 109.5 . . ?
C11 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 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
S1 C17 C41 C5 174.70(12) . . . . ?
S1 C39 C43 C45 -176.44(12) . . . . ?
C1 C4 C6 C12 7.4(2) . . . . ?
C1 C4 C6 C20 -176.65(13) . . . . ?
C1 C4 C18 C10 179.44(13) . . . . ?
C1 C4 C18 C40 -1.9(2) . . . . ?
C1 C16 C26 C48 15.7(2) . . . . ?
C1 C16 C26 C17 -156.44(14) . . . . ?
C1 C22 C30 C48 14.9(2) . . . . ?
C1 C22 C30 C50 -167.41(14) . . . . ?
C1 C22 C36 C40 -5.5(2) . . . . ?
C1 C22 C36 C44 170.06(14) . . . . ?
C4 C1 C16 C14 -9.3(2) . . . . ?
C4 C1 C16 C26 170.65(13) . . . . ?
C4 C1 C22 C30 174.21(13) . . . . ?
C4 C1 C22 C36 -0.7(2) . . . . ?
C4 C6 C12 C14 3.9(2) . . . . ?
C4 C6 C12 C38 -173.56(13) . . . . ?
C4 C6 C20 C24 -2.4(2) . . . . ?
C4 C6 C20 C32 178.95(13) . . . . ?
C4 C18 C40 C36 -4.3(2) . . . . ?
C4 C18 C40 C54 178.54(14) . . . . ?
C6 C4 C18 C10 -0.6(2) . . . . ?
C6 C4 C18 C40 178.04(13) . . . . ?
C6 C12 C14 C8 147.69(14) . . . . ?
C6 C12 C14 C16 -18.2(2) . . . . ?
C6 C12 C38 C34 -9.8(2) . . . . ?
C6 C12 C38 C9 161.49(14) . . . . ?
C6 C20 C24 C10 -1.3(2) . . . . ?
C6 C20 C24 C52 177.44(13) . . . . ?
C6 C20 C32 C34 -1.3(2) . . . . ?
C6 C20 C32 C29 -176.82(14) . . . . ?
C8 C14 C16 C1 -144.96(14) . . . . ?
C8 C14 C16 C26 35.1(2) . . . . ?
C8 C58 C21 C45 0.0(2) . . . . ?
C8 C39 C43 C45 0.2(2) . . . . ?
C10 C18 C40 C36 174.34(13) . . . . ?
C10 C18 C40 C54 -2.8(2) . . . . ?
C10 C24 C52 C46 178.65(14) . . . . ?
C10 C28 C42 C54 -2.0(2) . . . . ?
C10 C28 C42 C31 176.90(15) . . . . ?
C12 C6 C20 C24 173.48(13) . . . . ?
C12 C6 C20 C32 -5.1(2) . . . . ?
C12 C14 C16 C1 20.7(2) . . . . ?
C12 C14 C16 C26 -159.28(14) . . . . ?
C12 C38 C9 C35 -176.73(15) . . . . ?
C14 C8 C58 C21 179.71(13) . . . . ?
C14 C8 C39 S1 -3.03(19) . . . . ?
C14 C8 C39 C43 -179.83(14) . . . . ?
C14 C12 C38 C34 172.89(14) . . . . ?
C14 C12 C38 C9 -15.9(2) . . . . ?
C14 C16 C26 C48 -164.30(14) . . . . ?
C14 C16 C26 C17 23.5(2) . . . . ?
C16 C1 C4 C6 -4.6(2) . . . . ?
C16 C1 C4 C18 175.33(13) . . . . ?
C16 C1 C22 C30 3.2(2) . . . . ?
C16 C1 C22 C36 -171.66(14) . . . . ?
C16 C26 C48 C30 2.2(2) . . . . ?
C16 C26 C48 C19 -173.12(14) . . . . ?
C16 C26 C17 S1 -1.9(2) . . . . ?
C16 C26 C17 C41 174.05(14) . . . . ?
C18 C4 C6 C12 -172.55(13) . . . . ?
C18 C4 C6 C20 3.4(2) . . . . ?
C18 C10 C24 C20 4.0(2) . . . . ?
C18 C10 C24 C52 -174.67(14) . . . . ?
C18 C10 C28 C42 4.1(2) . . . . ?
C18 C40 C54 C42 5.1(2) . . . . ?
C20 C6 C12 C14 -172.05(13) . . . . ?
C20 C6 C12 C38 10.5(2) . . . . ?
C20 C24 C52 C46 -0.1(2) . . . . ?
C20 C32 C34 C38 2.0(2) . . . . ?
C20 C32 C34 C33 -173.01(14) . . . . ?
C20 C32 C29 C46 -1.2(2) . . . . ?
C22 C1 C4 C6 -175.49(13) . . . . ?
C22 C1 C4 C18 4.5(2) . . . . ?
C22 C1 C16 C14 161.48(13) . . . . ?
C22 C1 C16 C26 -18.6(2) . . . . ?
C22 C30 C48 C26 -17.6(2) . . . . ?
C22 C30 C48 C19 157.78(14) . . . . ?
C22 C30 C50 C15 -4.4(2) . . . . ?
C22 C36 C40 C18 8.0(2) . . . . ?
C22 C36 C40 C54 -174.91(14) . . . . ?
C22 C36 C44 C15 -1.1(2) . . . . ?
C24 C10 C18 C4 -3.1(2) . . . . ?
C24 C10 C18 C40 178.23(13) . . . . ?
C24 C10 C28 C42 -175.74(14) . . . . ?
C24 C20 C32 C34 -179.93(13) . . . . ?
C24 C20 C32 C29 4.5(2) . . . . ?
C26 C48 C19 C5 -1.1(2) . . . . ?
C26 C17 C41 C5 -1.6(2) . . . . ?
C28 C10 C18 C4 177.07(13) . . . . ?
C28 C10 C18 C40 -1.6(2) . . . . ?
C28 C10 C24 C20 -176.15(14) . . . . ?
C28 C10 C24 C52 5.1(2) . . . . ?
C28 C42 C54 C40 -2.7(2) . . . . ?
C28 C42 C31 C47 135.46(16) . . . . ?
C28 C42 C31 C51 15.6(2) . . . . ?
C28 C42 C31 C13 -105.44(17) . . . . ?
C30 C22 C36 C40 179.50(13) . . . . ?
C30 C22 C36 C44 -4.9(2) . . . . ?
C30 C48 C19 C5 -176.44(14) . . . . ?
C30 C50 C15 C44 -1.5(2) . . . . ?
C30 C50 C15 C37 178.79(14) . . . . ?
C32 C20 C24 C10 177.34(13) . . . . ?
C32 C20 C24 C52 -3.9(2) . . . . ?
C32 C34 C38 C12 3.5(2) . . . . ?
C32 C34 C38 C9 -168.16(14) . . . . ?
C32 C34 C33 C2 170.94(15) . . . . ?
C34 C32 C29 C46 -176.66(14) . . . . ?
C34 C38 C9 C35 -5.3(2) . . . . ?
C36 C22 C30 C48 -170.08(13) . . . . ?
C36 C22 C30 C50 7.6(2) . . . . ?
C36 C40 C54 C42 -171.98(14) . . . . ?
C36 C44 C15 C50 4.4(2) . . . . ?
C36 C44 C15 C37 -175.93(14) . . . . ?
C38 C12 C14 C8 -35.0(2) . . . . ?
C38 C12 C14 C16 159.12(14) . . . . ?
C38 C34 C33 C2 -4.2(2) . . . . ?
C40 C36 C44 C15 174.39(14) . . . . ?
C44 C36 C40 C18 -167.49(14) . . . . ?
C44 C36 C40 C54 9.6(2) . . . . ?
C44 C15 C37 C23 173.11(15) . . . . ?
C44 C15 C37 C49 52.87(19) . . . . ?
C44 C15 C37 C55 -66.6(2) . . . . ?
C48 C26 C17 S1 -174.27(11) . . . . ?
C48 C26 C17 C41 1.7(2) . . . . ?
C48 C30 C50 C15 173.16(14) . . . . ?
C48 C19 C5 C41 1.2(2) . . . . ?
C50 C30 C48 C26 164.77(14) . . . . ?
C50 C30 C48 C19 -19.8(2) . . . . ?
C50 C15 C37 C23 -7.2(2) . . . . ?
C50 C15 C37 C49 -127.45(16) . . . . ?
C50 C15 C37 C55 113.03(18) . . . . ?
C52 C46 C56 C3 -66.93(19) . . . . ?
C52 C46 C56 C25 53.7(2) . . . . ?
C52 C46 C56 C53 172.66(15) . . . . ?
C52 C46 C29 C32 -2.7(2) . . . . ?
C54 C42 C31 C47 -45.7(2) . . . . ?
C54 C42 C31 C51 -165.60(15) . . . . ?
C54 C42 C31 C13 73.39(18) . . . . ?
C56 C46 C52 C24 -176.40(14) . . . . ?
C56 C46 C29 C32 177.06(14) . . . . ?
C58 C8 C14 C12 -53.19(19) . . . . ?
C58 C8 C14 C16 112.65(16) . . . . ?
C58 C8 C39 S1 177.56(11) . . . . ?
C58 C8 C39 C43 0.8(2) . . . . ?
C58 C21 C45 C43 0.9(2) . . . . ?
C29 C32 C34 C38 177.43(14) . . . . ?
C29 C32 C34 C33 2.4(2) . . . . ?
C29 C46 C52 C24 3.4(2) . . . . ?
C29 C46 C56 C3 113.33(17) . . . . ?
C29 C46 C56 C25 -126.07(17) . . . . ?
C29 C46 C56 C53 -7.1(2) . . . . ?
C31 C42 C54 C40 178.39(14) . . . . ?
C2 C35 C9 C38 0.2(3) . . . . ?
C33 C34 C38 C12 178.63(14) . . . . ?
C33 C34 C38 C9 7.0(2) . . . . ?
C33 C2 C35 C9 2.9(2) . . . . ?
C33 C2 C11 C27 117.42(19) . . . . ?
C33 C2 C11 C7 -122.30(19) . . . . ?
C33 C2 C11 C57 -1.6(3) . . . . ?
C17 S1 C39 C8 68.69(12) . . . . ?
C17 S1 C39 C43 -114.56(14) . . . . ?
C17 C26 C48 C30 175.01(13) . . . . ?
C17 C26 C48 C19 -0.3(2) . . . . ?
C35 C2 C33 C34 -0.9(2) . . . . ?
C35 C2 C11 C27 -60.9(2) . . . . ?
C35 C2 C11 C7 59.4(2) . . . . ?
C35 C2 C11 C57 -179.90(19) . . . . ?
C19 C5 C41 C17 0.2(2) . . . . ?
C39 S1 C17 C26 -60.73(14) . . . . ?
C39 S1 C17 C41 123.06(12) . . . . ?
C39 C8 C14 C12 127.40(16) . . . . ?
C39 C8 C14 C16 -66.8(2) . . . . ?
C39 C8 C58 C21 -0.9(2) . . . . ?
C39 C43 C45 C21 -1.0(2) . . . . ?
C11 C2 C33 C34 -179.22(15) . . . . ?
C11 C2 C35 C9 -178.70(16) . . . . ?

####################################################################### 
# 
# 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_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 2238629'
loop_
_audit_author_name
_audit_author_address
'Peng An chalcogen'
;Yunnan University
China
;
_audit_update_record             
;
2023-01-29 deposited with the CCDC.	2023-07-17 downloaded from the CCDC.
;
_audit_creation_date             2022-05-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H2 Cl2, C50 H36 O S'
_chemical_formula_sum            'C51 H38 Cl2 O S'
_chemical_formula_weight         769.77
_chemical_absolute_configuration UNK
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.2713(2)
_cell_length_b                   28.4806(6)
_cell_length_c                   13.7600(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.2120(10)
_cell_angle_gamma                90
_cell_volume                     3627.65(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8750
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.962
_shelx_estimated_absorpt_T_min   0.916
_exptl_absorpt_coefficient_mu    0.279
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.2075 before and 0.1119 after correction.
The Ratio of minimum to maximum transmission is 0.8184.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       neddle
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_av_unetI/netI     0.1274
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22808
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.060
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-III D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.868
_reflns_Friedel_fraction_full    0.906
_reflns_Friedel_fraction_max     0.906
_reflns_number_gt                7675
_reflns_number_total             12164
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.136
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 
;
 Flack x determined using 2416 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.28(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     999
_refine_ls_number_reflns         12164
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.1323
_refine_ls_R_factor_gt           0.0792
_refine_ls_restrained_S_all      0.932
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1350P)²+1.7417P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1952
_refine_ls_wR_factor_ref         0.2349
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C36-C35
 1.53 with sigma of 0.02
 Cl4-C101 \\sim Cl3-C101
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl3 \\sim Cl4 \\sim C101 \\sim C101: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.005 within 2A
4. Rigid body (RIGU) restrains
 Cl3, Cl4, C101
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Secondary CH2 refined with riding coordinates:
 C102(H10D,H10E), C101(H10F,H10G), C13(H13A,H13B), C35(H35A,H35B), C43(H43A,
 H43B), C49(H49A,H49B), C72(H72A,H72B), C95(H95A,H95B), C97(H97A,H97B),
 C99(H99A,H99B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C11(H11), C15(H15), C26(H26), C27(H27), C28(H28),
 C30(H30), C31(H31), C34(H34), C40(H40), C42(H42), C44(H44), C46(H46), C48(H48),
  C52(H52), C53(H53), C54(H54), C61(H61), C62(H62), C63(H63), C64(H64),
 C68(H68), C70(H70), C71(H71), C75(H75), C77(H77), C88(H88), C90(H90), C91(H91),
  C93(H93)
5.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C36(H36A,H36B,H36C), C45(H45A,H45B,H45C), C50(H50A,H50B,
 H50C), C73(H73A,H73B,H73C), C96(H96A,H96B,H96C), C98(H98A,H98B,H98C),
 C100(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.6449(5) 0.23789(13) 0.1894(2) 0.0848(12) Uani 1 1 d . . . . .
Cl2 Cl 0.4868(4) 0.30189(12) 0.3113(2) 0.0738(10) Uani 1 1 d . . . . .
C102 C 0.4951(14) 0.2755(5) 0.1986(8) 0.060(3) Uani 1 1 d . . . . .
H10D H 0.498968 0.300236 0.148322 0.072 Uiso 1 1 calc R U . . .
H10E H 0.405489 0.257180 0.184788 0.072 Uiso 1 1 calc R U . . .
Cl3 Cl 0.8486(6) 0.6741(2) 0.0788(3) 0.1273(19) Uani 1 1 d D U . . .
Cl4 Cl 0.5818(8) 0.7361(2) 0.0504(4) 0.145(2) Uani 1 1 d D U . . .
C101 C 0.6527(18) 0.6820(7) 0.0548(14) 0.134(3) Uani 1 1 d D U . . .
H10F H 0.626068 0.666582 -0.008141 0.161 Uiso 1 1 calc R U . . .
H10G H 0.603784 0.664353 0.105554 0.161 Uiso 1 1 calc R U . . .
S1 S 0.7056(3) 0.37368(9) 0.99795(18) 0.0367(6) Uani 1 1 d . . . . .
O1 O 0.6807(8) 0.3501(2) 1.0922(5) 0.0462(18) Uani 1 1 d . . . . .
C1 C 0.8715(11) 0.4061(3) 1.0150(7) 0.033(2) Uani 1 1 d . . . . .
C2 C 0.9359(12) 0.4031(3) 1.1077(7) 0.038(2) Uani 1 1 d . . . . .
H2 H 0.896906 0.382853 1.154451 0.046 Uiso 1 1 calc R U . . .
C3 C 1.0581(12) 0.4297(4) 1.1321(7) 0.040(2) Uani 1 1 d . . . . .
H3 H 1.108313 0.426358 1.193752 0.048 Uiso 1 1 calc R U . . .
C4 C 1.1048(11) 0.4613(3) 1.0644(7) 0.036(2) Uani 1 1 d . . . . .
H4 H 1.186639 0.480275 1.081472 0.044 Uiso 1 1 calc R U . . .
C6 C 0.9247(9) 0.4351(3) 0.9412(6) 0.027(2) Uani 1 1 d . . . . .
C7 C 0.8607(9) 0.4365(3) 0.8424(6) 0.0222(18) Uani 1 1 d . . . . .
C8 C 0.8895(9) 0.4771(3) 0.7838(6) 0.0232(19) Uani 1 1 d . . . . .
C9 C 0.9949(9) 0.5108(3) 0.8175(6) 0.0227(19) Uani 1 1 d . . . . .
C10 C 1.0742(10) 0.5046(3) 0.9075(6) 0.027(2) Uani 1 1 d . . . . .
C11 C 1.1800(10) 0.5379(3) 0.9366(6) 0.027(2) Uani 1 1 d . . . . .
H11 H 1.233862 0.533416 0.996621 0.032 Uiso 1 1 calc R U . . .
C12 C 1.2086(10) 0.5771(3) 0.8810(7) 0.028(2) Uani 1 1 d . . . . .
C13 C 1.3167(10) 0.6131(3) 0.9184(7) 0.034(2) Uani 1 1 d . . . . .
H13A H 1.359627 0.628910 0.862758 0.041 Uiso 1 1 calc R U . . .
H13B H 1.395467 0.597387 0.957529 0.041 Uiso 1 1 calc R U . . .
C14 C 1.2439(12) 0.6501(3) 0.9817(7) 0.039(2) Uani 1 1 d . . . . .
H14A H 1.171247 0.667395 0.941537 0.059 Uiso 1 1 calc R U . . .
H14B H 1.317032 0.671977 1.008832 0.059 Uiso 1 1 calc R U . . .
H14C H 1.197160 0.634267 1.034824 0.059 Uiso 1 1 calc R U . . .
C15 C 1.1329(9) 0.5822(3) 0.7932(6) 0.0235(19) Uani 1 1 d . . . . .
H15 H 1.151772 0.608726 0.754058 0.028 Uiso 1 1 calc R U . . .
C16 C 1.0284(9) 0.5496(3) 0.7591(6) 0.0240(19) Uani 1 1 d . . . . .
C17 C 0.9522(9) 0.5553(3) 0.6629(6) 0.0241(19) Uani 1 1 d . . . . .
C18 C 0.8496(9) 0.5218(3) 0.6300(6) 0.0221(18) Uani 1 1 d . . . . .
C19 C 0.8171(9) 0.4818(3) 0.6910(6) 0.0231(19) Uani 1 1 d . . . . .
C20 C 0.7142(10) 0.4478(3) 0.6562(6) 0.0246(19) Uani 1 1 d . . . . .
C21 C 0.6925(9) 0.4069(3) 0.7127(6) 0.0223(18) Uani 1 1 d . . . . .
C22 C 0.7798(10) 0.3994(3) 0.7986(7) 0.028(2) Uani 1 1 d . . . . .
C23 C 0.8096(10) 0.3498(3) 0.8290(6) 0.028(2) Uani 1 1 d . . . . .
C24 C 0.7838(11) 0.3321(3) 0.9207(7) 0.034(2) Uani 1 1 d . . . . .
C25 C 0.7774(10) 0.5276(3) 0.5373(7) 0.0266(19) Uani 1 1 d . . . . .
C26 C 0.8535(12) 0.2551(3) 0.8786(8) 0.044(3) Uani 1 1 d . . . . .
H26 H 0.868149 0.222875 0.894348 0.053 Uiso 1 1 calc R U . . .
C27 C 0.8829(12) 0.2718(4) 0.7878(8) 0.044(3) Uani 1 1 d . . . . .
H27 H 0.918054 0.250679 0.741164 0.053 Uiso 1 1 calc R U . . .
C28 C 0.8628(10) 0.3180(3) 0.7629(7) 0.032(2) Uani 1 1 d . . . . .
H28 H 0.885331 0.328475 0.700010 0.039 Uiso 1 1 calc R U . . .
C29 C 0.5804(9) 0.3731(3) 0.6788(6) 0.0243(19) Uani 1 1 d . . . . .
C30 C 0.5319(10) 0.3371(3) 0.7389(7) 0.030(2) Uani 1 1 d . . . . .
H30 H 0.567523 0.335533 0.804897 0.036 Uiso 1 1 calc R U . . .
C31 C 0.4339(10) 0.3043(3) 0.7038(7) 0.036(2) Uani 1 1 d . . . . .
H31 H 0.405715 0.279708 0.745267 0.043 Uiso 1 1 calc R U . . .
C32 C 0.3746(10) 0.3065(3) 0.6077(7) 0.034(2) Uani 1 1 d . . . . .
C33 C 0.5106(10) 0.3788(3) 0.5859(6) 0.0265(19) Uani 1 1 d . . . . .
C34 C 0.4108(10) 0.3436(3) 0.5514(7) 0.035(2) Uani 1 1 d . . . . .
H34 H 0.368258 0.346093 0.487132 0.042 Uiso 1 1 calc R U . . .
C35 C 0.2750(11) 0.2681(4) 0.5686(8) 0.049(3) Uani 1 1 d D . . . .
H35A H 0.280497 0.266303 0.497061 0.059 Uiso 1 1 calc R U . . .
H35B H 0.308015 0.237633 0.596389 0.059 Uiso 1 1 calc R U . . .
C36 C 0.1245(13) 0.2760(5) 0.5918(13) 0.083(5) Uani 1 1 d D . . . .
H36A H 0.088461 0.304671 0.559571 0.125 Uiso 1 1 calc R U . . .
H36B H 0.119020 0.279258 0.662396 0.125 Uiso 1 1 calc R U . . .
H36C H 0.065415 0.249203 0.568959 0.125 Uiso 1 1 calc R U . . .
C37 C 0.5402(9) 0.4193(3) 0.5264(7) 0.028(2) Uani 1 1 d . . . . .
C38 C 0.6387(9) 0.4534(3) 0.5612(6) 0.0232(19) Uani 1 1 d . . . . .
C39 C 0.6704(9) 0.4929(3) 0.5032(6) 0.025(2) Uani 1 1 d . . . . .
C40 C 0.5988(10) 0.4962(3) 0.4112(6) 0.029(2) Uani 1 1 d . . . . .
H40 H 0.619050 0.522327 0.371273 0.035 Uiso 1 1 calc R U . . .
C41 C 0.5017(10) 0.4638(3) 0.3765(7) 0.028(2) Uani 1 1 d . . . . .
C42 C 0.4723(10) 0.4255(3) 0.4336(6) 0.032(2) Uani 1 1 d . . . . .
H42 H 0.404243 0.402849 0.409475 0.039 Uiso 1 1 calc R U . . .
C43 C 0.4287(11) 0.4672(4) 0.2758(7) 0.037(2) Uani 1 1 d . . . . .
H43A H 0.427804 0.500424 0.254517 0.045 Uiso 1 1 calc R U . . .
H43B H 0.327235 0.456642 0.278055 0.045 Uiso 1 1 calc R U . . .
C44 C 0.8020(12) 0.2861(4) 0.9472(8) 0.044(3) Uani 1 1 d . . . . .
H44 H 0.780331 0.275568 1.010298 0.053 Uiso 1 1 calc R U . . .
C45 C 0.5051(14) 0.4375(4) 0.2020(7) 0.052(3) Uani 1 1 d . . . . .
H45A H 0.453521 0.440190 0.138044 0.077 Uiso 1 1 calc R U . . .
H45B H 0.506165 0.404598 0.222767 0.077 Uiso 1 1 calc R U . . .
H45C H 0.604477 0.448670 0.197646 0.077 Uiso 1 1 calc R U . . .
C46 C 0.8139(10) 0.5660(3) 0.4794(6) 0.028(2) Uani 1 1 d . . . . .
H46 H 0.766767 0.569481 0.416671 0.034 Uiso 1 1 calc R U . . .
C47 C 0.9154(10) 0.5987(3) 0.5103(7) 0.031(2) Uani 1 1 d . . . . .
C48 C 0.9854(11) 0.5929(3) 0.6027(7) 0.034(2) Uani 1 1 d . . . . .
H48 H 1.056638 0.615028 0.624837 0.040 Uiso 1 1 calc R U . . .
C49 C 0.9607(12) 0.6392(3) 0.4490(7) 0.040(2) Uani 1 1 d . . . . .
H49A H 0.950480 0.668385 0.487132 0.048 Uiso 1 1 calc R U . . .
H49B H 1.064650 0.635443 0.437851 0.048 Uiso 1 1 calc R U . . .
C50 C 0.8816(12) 0.6459(4) 0.3521(8) 0.046(3) Uani 1 1 d . . . . .
H50A H 0.901426 0.619321 0.309616 0.069 Uiso 1 1 calc R U . . .
H50B H 0.913902 0.675053 0.322322 0.069 Uiso 1 1 calc R U . . .
H50C H 0.777531 0.647712 0.360852 0.069 Uiso 1 1 calc R U . . .
C59 C 1.0374(10) 0.4665(3) 0.9727(6) 0.026(2) Uani 1 1 d . . . . .
S2 S 0.4806(3) 0.62676(9) 0.35195(16) 0.0347(6) Uani 1 1 d . . . . .
O2 O 0.5086(8) 0.6511(3) 0.2589(5) 0.0445(18) Uani 1 1 d . . . . .
C5 C 0.3681(9) 0.6497(3) 0.5208(6) 0.0254(19) Uani 1 1 d . . . . .
C51 C 0.3174(10) 0.5930(3) 0.3324(7) 0.029(2) Uani 1 1 d . . . . .
C52 C 0.2596(11) 0.5956(3) 0.2389(7) 0.036(2) Uani 1 1 d . . . . .
H52 H 0.300912 0.615298 0.192197 0.044 Uiso 1 1 calc R U . . .
C53 C 0.1357(12) 0.5678(3) 0.2138(7) 0.041(3) Uani 1 1 d . . . . .
H53 H 0.085614 0.571156 0.152049 0.050 Uiso 1 1 calc R U . . .
C54 C 0.0898(11) 0.5360(3) 0.2801(7) 0.034(2) Uani 1 1 d . . . . .
H54 H 0.011821 0.515820 0.260977 0.041 Uiso 1 1 calc R U . . .
C55 C 0.1523(10) 0.5319(3) 0.3752(6) 0.0258(19) Uani 1 1 d . . . . .
C56 C 0.2650(10) 0.5638(3) 0.4062(6) 0.027(2) Uani 1 1 d . . . . .
C57 C 0.3255(9) 0.5622(3) 0.5068(6) 0.0239(19) Uani 1 1 d . . . . .
C58 C 0.4019(9) 0.6003(3) 0.5518(6) 0.0234(19) Uani 1 1 d . . . . .
C60 C 0.3958(9) 0.6670(3) 0.4284(6) 0.0259(19) Uani 1 1 d . . . . .
C61 C 0.3601(11) 0.7121(3) 0.3995(7) 0.038(2) Uani 1 1 d . . . . .
H61 H 0.378910 0.722706 0.335968 0.046 Uiso 1 1 calc R U . . .
C62 C 0.2971(11) 0.7413(4) 0.4636(7) 0.038(2) Uani 1 1 d . . . . .
H62 H 0.273159 0.772551 0.444970 0.046 Uiso 1 1 calc R U . . .
C63 C 0.2681(11) 0.7256(3) 0.5551(7) 0.039(2) Uani 1 1 d . . . . .
H63 H 0.222294 0.745798 0.598807 0.046 Uiso 1 1 calc R U . . .
C64 C 0.3059(10) 0.6798(3) 0.5841(6) 0.029(2) Uani 1 1 d . . . . .
H64 H 0.288354 0.669546 0.648024 0.035 Uiso 1 1 calc R U . . .
C65 C 0.4909(9) 0.5921(3) 0.6387(6) 0.0237(19) Uani 1 1 d . . . . .
C66 C 0.6044(9) 0.6256(3) 0.6734(6) 0.0258(19) Uani 1 1 d . . . . .
C67 C 0.6792(9) 0.6186(3) 0.7639(6) 0.0236(18) Uani 1 1 d . . . . .
C68 C 0.7918(10) 0.6490(3) 0.7936(6) 0.029(2) Uani 1 1 d . . . . .
H68 H 0.840446 0.644081 0.855348 0.035 Uiso 1 1 calc R U . . .
C69 C 0.8351(10) 0.6859(3) 0.7372(7) 0.033(2) Uani 1 1 d . . . . .
C70 C 0.7638(10) 0.6917(3) 0.6466(7) 0.035(2) Uani 1 1 d . . . . .
H70 H 0.793007 0.716049 0.604891 0.042 Uiso 1 1 calc R U . . .
C71 C 0.6524(11) 0.6629(3) 0.6166(7) 0.036(2) Uani 1 1 d . . . . .
H71 H 0.605168 0.668310 0.554513 0.043 Uiso 1 1 calc R U . . .
C72 C 0.9616(12) 0.7168(3) 0.7687(8) 0.046(3) Uani 1 1 d . . . . .
H72A H 1.014263 0.725664 0.710826 0.055 Uiso 1 1 calc R U . . .
H72B H 1.028810 0.698874 0.813125 0.055 Uiso 1 1 calc R U . . .
C73 C 0.9157(15) 0.7610(4) 0.8198(11) 0.071(4) Uani 1 1 d . . . . .
H73A H 0.846558 0.778364 0.777006 0.106 Uiso 1 1 calc R U . . .
H73B H 1.000603 0.780625 0.835408 0.106 Uiso 1 1 calc R U . . .
H73C H 0.870211 0.752500 0.879915 0.106 Uiso 1 1 calc R U . . .
C74 C 0.6445(10) 0.5775(3) 0.8234(6) 0.0244(19) Uani 1 1 d . . . . .
C75 C 0.7141(9) 0.5717(3) 0.9154(6) 0.0230(19) Uani 1 1 d . . . . .
H75 H 0.782870 0.594215 0.939138 0.028 Uiso 1 1 calc R U . . .
C76 C 0.6829(10) 0.5330(3) 0.9723(6) 0.029(2) Uani 1 1 d . . . . .
C77 C 0.5845(9) 0.5005(3) 0.9366(6) 0.0249(19) Uani 1 1 d . . . . .
H77 H 0.564685 0.473920 0.975522 0.030 Uiso 1 1 calc R U . . .
C78 C 0.5123(9) 0.5049(3) 0.8453(6) 0.0230(19) Uani 1 1 d . . . . .
C79 C 0.5445(9) 0.5444(3) 0.7863(6) 0.0210(18) Uani 1 1 d . . . . .
C80 C 0.4695(9) 0.5507(3) 0.6924(6) 0.0249(19) Uani 1 1 d . . . . .
C81 C 0.3671(9) 0.5167(3) 0.6572(6) 0.0215(18) Uani 1 1 d . . . . .
C82 C 0.2978(9) 0.5219(3) 0.5640(6) 0.0203(18) Uani 1 1 d . . . . .
C83 C 0.1930(9) 0.4877(3) 0.5287(6) 0.0235(19) Uani 1 1 d . . . . .
C84 C 0.1595(10) 0.4488(3) 0.5883(6) 0.0242(19) Uani 1 1 d . . . . .
C85 C 0.2317(9) 0.4431(3) 0.6829(6) 0.0237(19) Uani 1 1 d . . . . .
C86 C 0.3351(9) 0.4765(3) 0.7165(6) 0.0201(18) Uani 1 1 d . . . . .
C87 C 0.1159(10) 0.4934(3) 0.4375(6) 0.0252(19) Uani 1 1 d . . . . .
C88 C 0.0087(10) 0.4615(3) 0.4078(7) 0.030(2) Uani 1 1 d . . . . .
H88 H -0.044521 0.466478 0.347683 0.036 Uiso 1 1 calc R U . . .
C89 C -0.0228(10) 0.4224(3) 0.4643(7) 0.030(2) Uani 1 1 d . . . . .
C90 C 0.0528(10) 0.4173(3) 0.5529(7) 0.031(2) Uani 1 1 d . . . . .
H90 H 0.031369 0.390971 0.591995 0.037 Uiso 1 1 calc R U . . .
C91 C 0.2007(9) 0.4055(3) 0.7436(6) 0.028(2) Uani 1 1 d . . . . .
H91 H 0.130894 0.383081 0.720934 0.033 Uiso 1 1 calc R U . . .
C92 C 0.2671(10) 0.3995(3) 0.8353(7) 0.027(2) Uani 1 1 d . . . . .
C93 C 0.3694(10) 0.4319(3) 0.8666(6) 0.028(2) Uani 1 1 d . . . . .
H93 H 0.417126 0.427968 0.928975 0.034 Uiso 1 1 calc R U . . .
C94 C 0.4058(10) 0.4704(3) 0.8094(7) 0.028(2) Uani 1 1 d . . . . .
C95 C 0.7558(11) 0.5284(3) 1.0741(6) 0.035(2) Uani 1 1 d . . . . .
H95A H 0.759920 0.494813 1.092596 0.042 Uiso 1 1 calc R U . . .
H95B H 0.856154 0.540167 1.073232 0.042 Uiso 1 1 calc R U . . .
C96 C 0.6762(15) 0.5555(5) 1.1496(7) 0.060(3) Uani 1 1 d . . . . .
H96A H 0.676615 0.589061 1.133603 0.091 Uiso 1 1 calc R U . . .
H96B H 0.724303 0.550685 1.214067 0.091 Uiso 1 1 calc R U . . .
H96C H 0.576201 0.544364 1.149921 0.091 Uiso 1 1 calc R U . . .
C97 C 0.2228(11) 0.3583(3) 0.8956(7) 0.034(2) Uani 1 1 d . . . . .
H97A H 0.119121 0.361948 0.907720 0.041 Uiso 1 1 calc R U . . .
H97B H 0.232244 0.329523 0.856111 0.041 Uiso 1 1 calc R U . . .
C98 C 0.3038(15) 0.3506(4) 0.9920(8) 0.060(4) Uani 1 1 d . . . . .
H98A H 0.402432 0.340292 0.981076 0.089 Uiso 1 1 calc R U . . .
H98B H 0.254658 0.326554 1.028744 0.089 Uiso 1 1 calc R U . . .
H98C H 0.307236 0.380076 1.028906 0.089 Uiso 1 1 calc R U . . .
C99 C -0.1303(11) 0.3860(3) 0.4272(8) 0.041(3) Uani 1 1 d . . . . .
H99A H -0.173024 0.370709 0.483478 0.049 Uiso 1 1 calc R U . . .
H99B H -0.209308 0.401827 0.388494 0.049 Uiso 1 1 calc R U . . .
C100 C -0.0651(14) 0.3489(4) 0.3655(8) 0.055(3) Uani 1 1 d . . . . .
H10A H -0.015363 0.363958 0.312677 0.082 Uiso 1 1 calc R U . . .
H10B H -0.141582 0.328386 0.337838 0.082 Uiso 1 1 calc R U . . .
H10C H 0.004299 0.330316 0.405631 0.082 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
Cl1 C102 1.764(13) . ?
Cl2 C102 1.729(12) . ?
C102 H10D 0.9900 . ?
C102 H10E 0.9900 . ?
Cl3 C101 1.842(16) . ?
Cl4 C101 1.676(16) . ?
C101 H10F 0.9900 . ?
C101 H10G 0.9900 . ?
S1 O1 1.490(7) . ?
S1 C1 1.799(10) . ?
S1 C24 1.773(10) . ?
C1 C2 1.380(13) . ?
C1 C6 1.418(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(14) . ?
C4 H4 0.9500 . ?
C4 C59 1.384(13) . ?
C6 C7 1.453(11) . ?
C6 C59 1.425(12) . ?
C7 C8 1.443(12) . ?
C7 C22 1.411(11) . ?
C8 C9 1.429(11) . ?
C8 C19 1.415(11) . ?
C9 C10 1.416(12) . ?
C9 C16 1.410(12) . ?
C10 C11 1.406(12) . ?
C10 C59 1.460(12) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(13) . ?
C12 C13 1.504(12) . ?
C12 C15 1.371(12) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.545(13) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C16 1.404(12) . ?
C16 C17 1.474(11) . ?
C17 C18 1.404(12) . ?
C17 C48 1.400(12) . ?
C18 C19 1.457(12) . ?
C18 C25 1.417(12) . ?
C19 C20 1.423(11) . ?
C20 C21 1.421(12) . ?
C20 C38 1.456(12) . ?
C21 C22 1.411(12) . ?
C21 C29 1.473(11) . ?
C22 C23 1.496(12) . ?
C23 C24 1.393(12) . ?
C23 C28 1.393(13) . ?
C24 C44 1.368(14) . ?
C25 C39 1.459(12) . ?
C25 C46 1.405(12) . ?
C26 H26 0.9500 . ?
C26 C27 1.379(15) . ?
C26 C44 1.396(15) . ?
C27 H27 0.9500 . ?
C27 C28 1.370(13) . ?
C28 H28 0.9500 . ?
C29 C30 1.406(12) . ?
C29 C33 1.409(12) . ?
C30 H30 0.9500 . ?
C30 C31 1.371(12) . ?
C31 H31 0.9500 . ?
C31 C32 1.405(13) . ?
C32 C34 1.364(13) . ?
C32 C35 1.510(12) . ?
C33 C34 1.428(12) . ?
C33 C37 1.448(13) . ?
C34 H34 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.466(15) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.400(12) . ?
C37 C42 1.403(12) . ?
C38 C39 1.420(12) . ?
C39 C40 1.399(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.358(12) . ?
C41 C42 1.379(13) . ?
C41 C43 1.510(12) . ?
C42 H42 0.9500 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C45 1.526(14) . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46 0.9500 . ?
C46 C47 1.374(12) . ?
C47 C48 1.405(13) . ?
C47 C49 1.503(13) . ?
C48 H48 0.9500 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.498(13) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
S2 O2 1.491(7) . ?
S2 C51 1.800(9) . ?
S2 C60 1.769(9) . ?
C5 C58 1.500(12) . ?
C5 C60 1.400(12) . ?
C5 C64 1.371(12) . ?
C51 C52 1.368(13) . ?
C51 C56 1.419(13) . ?
C52 H52 0.9500 . ?
C52 C53 1.422(14) . ?
C53 H53 0.9500 . ?
C53 C54 1.369(14) . ?
C54 H54 0.9500 . ?
C54 C55 1.406(12) . ?
C55 C56 1.432(12) . ?
C55 C87 1.444(12) . ?
C56 C57 1.465(11) . ?
C57 C58 1.417(12) . ?
C57 C82 1.425(11) . ?
C58 C65 1.434(11) . ?
C60 C61 1.381(12) . ?
C61 H61 0.9500 . ?
C61 C62 1.367(14) . ?
C62 H62 0.9500 . ?
C62 C63 1.377(14) . ?
C63 H63 0.9500 . ?
C63 C64 1.401(13) . ?
C64 H64 0.9500 . ?
C65 C66 1.479(11) . ?
C65 C80 1.411(12) . ?
C66 C67 1.406(11) . ?
C66 C71 1.406(12) . ?
C67 C68 1.400(12) . ?
C67 C74 1.476(11) . ?
C68 H68 0.9500 . ?
C68 C69 1.378(13) . ?
C69 C70 1.388(13) . ?
C69 C72 1.512(13) . ?
C70 H70 0.9500 . ?
C70 C71 1.364(13) . ?
C71 H71 0.9500 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.512(16) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.398(11) . ?
C74 C79 1.399(11) . ?
C75 H75 0.9500 . ?
C75 C76 1.391(12) . ?
C76 C77 1.372(12) . ?
C76 C95 1.525(11) . ?
C77 H77 0.9500 . ?
C77 C78 1.396(11) . ?
C78 C79 1.428(11) . ?
C78 C94 1.458(12) . ?
C79 C80 1.444(11) . ?
C80 C81 1.422(11) . ?
C81 C82 1.409(11) . ?
C81 C86 1.447(11) . ?
C82 C83 1.439(11) . ?
C83 C84 1.425(12) . ?
C83 C87 1.417(11) . ?
C84 C85 1.439(12) . ?
C84 C90 1.402(12) . ?
C85 C86 1.411(11) . ?
C85 C91 1.398(12) . ?
C86 C94 1.415(12) . ?
C87 C88 1.390(12) . ?
C88 H88 0.9500 . ?
C88 C89 1.398(13) . ?
C89 C90 1.379(12) . ?
C89 C99 1.507(13) . ?
C90 H90 0.9500 . ?
C91 H91 0.9500 . ?
C91 C92 1.383(12) . ?
C92 C93 1.374(12) . ?
C92 C97 1.507(12) . ?
C93 H93 0.9500 . ?
C93 C94 1.403(13) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.520(15) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C98 1.503(14) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C100 1.503(15) . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 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
Cl1 C102 H10D 108.8 . . ?
Cl1 C102 H10E 108.8 . . ?
Cl2 C102 Cl1 113.8(7) . . ?
Cl2 C102 H10D 108.8 . . ?
Cl2 C102 H10E 108.8 . . ?
H10D C102 H10E 107.7 . . ?
Cl3 C101 H10F 107.3 . . ?
Cl3 C101 H10G 107.3 . . ?
Cl4 C101 Cl3 119.9(12) . . ?
Cl4 C101 H10F 107.3 . . ?
Cl4 C101 H10G 107.3 . . ?
H10F C101 H10G 106.9 . . ?
O1 S1 C1 106.9(4) . . ?
O1 S1 C24 108.0(4) . . ?
C24 S1 C1 92.6(5) . . ?
C2 C1 S1 114.2(7) . . ?
C2 C1 C6 123.3(9) . . ?
C6 C1 S1 122.3(7) . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.5(9) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.4(8) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 118.6 . . ?
C3 C4 C59 122.8(9) . . ?
C59 C4 H4 118.6 . . ?
C1 C6 C7 123.1(8) . . ?
C1 C6 C59 115.2(8) . . ?
C59 C6 C7 121.4(8) . . ?
C8 C7 C6 117.8(7) . . ?
C22 C7 C6 123.9(8) . . ?
C22 C7 C8 118.1(7) . . ?
C9 C8 C7 120.1(7) . . ?
C19 C8 C7 119.1(7) . . ?
C19 C8 C9 120.7(8) . . ?
C10 C9 C8 120.8(8) . . ?
C16 C9 C8 120.6(7) . . ?
C16 C9 C10 118.5(7) . . ?
C9 C10 C59 120.2(8) . . ?
C11 C10 C9 119.0(8) . . ?
C11 C10 C59 120.7(8) . . ?
C10 C11 H11 118.7 . . ?
C12 C11 C10 122.6(8) . . ?
C12 C11 H11 118.7 . . ?
C11 C12 C13 120.3(8) . . ?
C15 C12 C11 117.8(8) . . ?
C15 C12 C13 121.9(8) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 C14 110.7(8) . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15 118.8 . . ?
C12 C15 C16 122.3(8) . . ?
C16 C15 H15 118.8 . . ?
C9 C16 C17 119.2(7) . . ?
C15 C16 C9 119.8(7) . . ?
C15 C16 C17 121.0(8) . . ?
C18 C17 C16 119.8(8) . . ?
C48 C17 C16 120.4(8) . . ?
C48 C17 C18 119.8(8) . . ?
C17 C18 C19 120.2(7) . . ?
C17 C18 C25 119.2(8) . . ?
C25 C18 C19 120.5(7) . . ?
C8 C19 C18 119.4(7) . . ?
C8 C19 C20 121.0(8) . . ?
C20 C19 C18 119.6(7) . . ?
C19 C20 C38 120.5(7) . . ?
C21 C20 C19 119.1(7) . . ?
C21 C20 C38 120.3(7) . . ?
C20 C21 C29 118.8(7) . . ?
C22 C21 C20 119.3(7) . . ?
C22 C21 C29 121.9(8) . . ?
C7 C22 C21 120.8(8) . . ?
C7 C22 C23 120.2(8) . . ?
C21 C22 C23 117.7(7) . . ?
C24 C23 C22 123.9(8) . . ?
C28 C23 C22 119.9(8) . . ?
C28 C23 C24 116.2(8) . . ?
C23 C24 S1 113.5(7) . . ?
C44 C24 S1 121.9(8) . . ?
C44 C24 C23 124.3(10) . . ?
C18 C25 C39 119.2(8) . . ?
C46 C25 C18 119.0(8) . . ?
C46 C25 C39 121.7(8) . . ?
C27 C26 H26 120.4 . . ?
C27 C26 C44 119.1(9) . . ?
C44 C26 H26 120.4 . . ?
C26 C27 H27 119.1 . . ?
C28 C27 C26 121.8(10) . . ?
C28 C27 H27 119.1 . . ?
C23 C28 H28 119.7 . . ?
C27 C28 C23 120.7(10) . . ?
C27 C28 H28 119.7 . . ?
C30 C29 C21 122.2(8) . . ?
C30 C29 C33 118.2(8) . . ?
C33 C29 C21 119.4(8) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 121.1(8) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C32 121.2(9) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 C35 120.2(9) . . ?
C34 C32 C31 118.2(8) . . ?
C34 C32 C35 121.6(9) . . ?
C29 C33 C34 118.4(8) . . ?
C29 C33 C37 120.9(7) . . ?
C34 C33 C37 120.7(8) . . ?
C32 C34 C33 122.1(8) . . ?
C32 C34 H34 119.0 . . ?
C33 C34 H34 119.0 . . ?
C32 C35 H35A 109.1 . . ?
C32 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
C36 C35 C32 112.5(9) . . ?
C36 C35 H35A 109.1 . . ?
C36 C35 H35B 109.1 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C33 119.9(8) . . ?
C42 C37 C33 121.8(8) . . ?
C42 C37 C38 118.3(8) . . ?
C37 C38 C20 120.2(8) . . ?
C37 C38 C39 120.6(8) . . ?
C39 C38 C20 119.1(7) . . ?
C38 C39 C25 121.0(7) . . ?
C40 C39 C25 121.6(8) . . ?
C40 C39 C38 117.4(8) . . ?
C39 C40 H40 118.5 . . ?
C41 C40 C39 123.0(9) . . ?
C41 C40 H40 118.5 . . ?
C40 C41 C42 119.0(8) . . ?
C40 C41 C43 122.2(8) . . ?
C42 C41 C43 118.8(8) . . ?
C37 C42 H42 119.1 . . ?
C41 C42 C37 121.8(8) . . ?
C41 C42 H42 119.1 . . ?
C41 C43 H43A 109.2 . . ?
C41 C43 H43B 109.2 . . ?
C41 C43 C45 112.0(8) . . ?
H43A C43 H43B 107.9 . . ?
C45 C43 H43A 109.2 . . ?
C45 C43 H43B 109.2 . . ?
C24 C44 C26 117.9(10) . . ?
C24 C44 H44 121.1 . . ?
C26 C44 H44 121.1 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C25 C46 H46 118.9 . . ?
C47 C46 C25 122.3(8) . . ?
C47 C46 H46 118.9 . . ?
C46 C47 C48 118.3(8) . . ?
C46 C47 C49 123.7(8) . . ?
C48 C47 C49 117.9(8) . . ?
C17 C48 C47 121.3(8) . . ?
C17 C48 H48 119.3 . . ?
C47 C48 H48 119.3 . . ?
C47 C49 H49A 108.0 . . ?
C47 C49 H49B 108.0 . . ?
H49A C49 H49B 107.2 . . ?
C50 C49 C47 117.3(8) . . ?
C50 C49 H49A 108.0 . . ?
C50 C49 H49B 108.0 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C4 C59 C6 119.8(8) . . ?
C4 C59 C10 122.0(8) . . ?
C6 C59 C10 118.2(7) . . ?
O2 S2 C51 107.7(4) . . ?
O2 S2 C60 108.3(4) . . ?
C60 S2 C51 92.1(4) . . ?
C60 C5 C58 122.8(8) . . ?
C64 C5 C58 119.7(8) . . ?
C64 C5 C60 117.6(8) . . ?
C52 C51 S2 113.2(7) . . ?
C52 C51 C56 125.0(9) . . ?
C56 C51 S2 121.6(6) . . ?
C51 C52 H52 121.1 . . ?
C51 C52 C53 117.9(9) . . ?
C53 C52 H52 121.1 . . ?
C52 C53 H53 120.6 . . ?
C54 C53 C52 118.9(9) . . ?
C54 C53 H53 120.6 . . ?
C53 C54 H54 118.4 . . ?
C53 C54 C55 123.3(9) . . ?
C55 C54 H54 118.4 . . ?
C54 C55 C56 118.6(8) . . ?
C54 C55 C87 121.3(8) . . ?
C56 C55 C87 119.8(7) . . ?
C51 C56 C55 115.6(7) . . ?
C51 C56 C57 124.5(8) . . ?
C55 C56 C57 119.7(8) . . ?
C58 C57 C56 123.0(8) . . ?
C58 C57 C82 118.5(7) . . ?
C82 C57 C56 118.4(7) . . ?
C57 C58 C5 120.1(7) . . ?
C57 C58 C65 119.4(7) . . ?
C65 C58 C5 119.4(7) . . ?
C5 C60 S2 115.1(6) . . ?
C61 C60 S2 122.6(7) . . ?
C61 C60 C5 122.4(9) . . ?
C60 C61 H61 120.5 . . ?
C62 C61 C60 118.9(9) . . ?
C62 C61 H61 120.5 . . ?
C61 C62 H62 119.8 . . ?
C61 C62 C63 120.4(9) . . ?
C63 C62 H62 119.8 . . ?
C62 C63 H63 119.9 . . ?
C62 C63 C64 120.2(10) . . ?
C64 C63 H63 119.9 . . ?
C5 C64 C63 120.5(9) . . ?
C5 C64 H64 119.7 . . ?
C63 C64 H64 119.7 . . ?
C58 C65 C66 122.0(7) . . ?
C80 C65 C58 118.7(7) . . ?
C80 C65 C66 119.3(7) . . ?
C67 C66 C65 120.1(8) . . ?
C67 C66 C71 116.4(8) . . ?
C71 C66 C65 123.3(7) . . ?
C66 C67 C74 119.5(7) . . ?
C68 C67 C66 119.6(8) . . ?
C68 C67 C74 120.8(8) . . ?
C67 C68 H68 118.6 . . ?
C69 C68 C67 122.9(8) . . ?
C69 C68 H68 118.6 . . ?
C68 C69 C70 117.2(8) . . ?
C68 C69 C72 121.9(8) . . ?
C70 C69 C72 120.7(9) . . ?
C69 C70 H70 119.5 . . ?
C71 C70 C69 121.0(9) . . ?
C71 C70 H70 119.5 . . ?
C66 C71 H71 118.6 . . ?
C70 C71 C66 122.9(9) . . ?
C70 C71 H71 118.6 . . ?
C69 C72 H72A 109.1 . . ?
C69 C72 H72B 109.1 . . ?
C69 C72 C73 112.6(10) . . ?
H72A C72 H72B 107.8 . . ?
C73 C72 H72A 109.1 . . ?
C73 C72 H72B 109.1 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C75 C74 C67 119.5(7) . . ?
C75 C74 C79 120.9(8) . . ?
C79 C74 C67 119.6(7) . . ?
C74 C75 H75 119.9 . . ?
C76 C75 C74 120.2(8) . . ?
C76 C75 H75 119.9 . . ?
C75 C76 C95 119.3(8) . . ?
C77 C76 C75 119.2(8) . . ?
C77 C76 C95 121.5(8) . . ?
C76 C77 H77 118.8 . . ?
C76 C77 C78 122.5(8) . . ?
C78 C77 H77 118.8 . . ?
C77 C78 C79 118.6(8) . . ?
C77 C78 C94 121.7(8) . . ?
C79 C78 C94 119.8(7) . . ?
C74 C79 C78 118.6(7) . . ?
C74 C79 C80 121.2(7) . . ?
C78 C79 C80 120.1(7) . . ?
C65 C80 C79 119.9(7) . . ?
C65 C80 C81 120.1(7) . . ?
C81 C80 C79 119.9(7) . . ?
C80 C81 C86 120.1(7) . . ?
C82 C81 C80 120.1(7) . . ?
C82 C81 C86 119.8(7) . . ?
C57 C82 C83 119.8(7) . . ?
C81 C82 C57 119.9(7) . . ?
C81 C82 C83 120.1(7) . . ?
C84 C83 C82 119.8(8) . . ?
C84 C83 C87 118.8(8) . . ?
C87 C83 C82 121.3(8) . . ?
C83 C84 C85 120.2(8) . . ?
C90 C84 C83 118.1(8) . . ?
C90 C84 C85 121.7(8) . . ?
C86 C85 C84 119.6(8) . . ?
C91 C85 C84 121.8(8) . . ?
C91 C85 C86 118.6(8) . . ?
C85 C86 C81 120.4(7) . . ?
C94 C86 C81 120.5(7) . . ?
C94 C86 C85 119.1(8) . . ?
C83 C87 C55 119.2(8) . . ?
C88 C87 C55 120.5(8) . . ?
C88 C87 C83 120.2(8) . . ?
C87 C88 H88 119.2 . . ?
C89 C88 C87 121.6(8) . . ?
C89 C88 H88 119.2 . . ?
C88 C89 C90 117.6(8) . . ?
C88 C89 C99 121.0(8) . . ?
C90 C89 C99 121.3(9) . . ?
C84 C90 H90 118.2 . . ?
C89 C90 C84 123.6(8) . . ?
C89 C90 H90 118.2 . . ?
C85 C91 H91 118.5 . . ?
C92 C91 C85 123.0(8) . . ?
C92 C91 H91 118.5 . . ?
C91 C92 C97 118.5(8) . . ?
C93 C92 C91 117.8(8) . . ?
C93 C92 C97 123.7(8) . . ?
C92 C93 H93 118.9 . . ?
C92 C93 C94 122.2(8) . . ?
C94 C93 H93 118.9 . . ?
C86 C94 C78 119.6(8) . . ?
C93 C94 C78 121.1(8) . . ?
C93 C94 C86 119.2(8) . . ?
C76 C95 H95A 109.2 . . ?
C76 C95 H95B 109.2 . . ?
H95A C95 H95B 107.9 . . ?
C96 C95 C76 112.2(8) . . ?
C96 C95 H95A 109.2 . . ?
C96 C95 H95B 109.2 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C92 C97 H97A 108.0 . . ?
C92 C97 H97B 108.0 . . ?
H97A C97 H97B 107.2 . . ?
C98 C97 C92 117.4(8) . . ?
C98 C97 H97A 108.0 . . ?
C98 C97 H97B 108.0 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C89 C99 H99A 108.9 . . ?
C89 C99 H99B 108.9 . . ?
H99A C99 H99B 107.7 . . ?
C100 C99 C89 113.3(9) . . ?
C100 C99 H99A 108.9 . . ?
C100 C99 H99B 108.9 . . ?
C99 C100 H10A 109.5 . . ?
C99 C100 H10B 109.5 . . ?
C99 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 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
S1 C1 C2 C3 -174.7(8) . . . . ?
S1 C1 C6 C7 -8.0(13) . . . . ?
S1 C1 C6 C59 166.1(7) . . . . ?
S1 C24 C44 C26 174.9(8) . . . . ?
O1 S1 C1 C2 -1.0(9) . . . . ?
O1 S1 C1 C6 -176.5(8) . . . . ?
O1 S1 C24 C23 178.8(7) . . . . ?
O1 S1 C24 C44 5.0(10) . . . . ?
C1 S1 C24 C23 -72.5(7) . . . . ?
C1 S1 C24 C44 113.7(9) . . . . ?
C1 C2 C3 C4 4.9(16) . . . . ?
C1 C6 C7 C8 159.5(9) . . . . ?
C1 C6 C7 C22 -24.5(14) . . . . ?
C1 C6 C59 C4 11.8(13) . . . . ?
C1 C6 C59 C10 -165.9(8) . . . . ?
C2 C1 C6 C7 176.9(9) . . . . ?
C2 C1 C6 C59 -9.0(14) . . . . ?
C2 C3 C4 C59 -1.8(16) . . . . ?
C3 C4 C59 C6 -6.9(15) . . . . ?
C3 C4 C59 C10 170.7(9) . . . . ?
C6 C1 C2 C3 0.8(16) . . . . ?
C6 C7 C8 C9 9.4(12) . . . . ?
C6 C7 C8 C19 -173.6(8) . . . . ?
C6 C7 C22 C21 164.6(8) . . . . ?
C6 C7 C22 C23 -28.9(13) . . . . ?
C7 C6 C59 C4 -174.0(9) . . . . ?
C7 C6 C59 C10 8.2(13) . . . . ?
C7 C8 C9 C10 1.1(13) . . . . ?
C7 C8 C9 C16 177.2(8) . . . . ?
C7 C8 C19 C18 -177.7(7) . . . . ?
C7 C8 C19 C20 1.7(12) . . . . ?
C7 C22 C23 C24 66.9(13) . . . . ?
C7 C22 C23 C28 -114.9(10) . . . . ?
C8 C7 C22 C21 -19.4(13) . . . . ?
C8 C7 C22 C23 147.1(8) . . . . ?
C8 C9 C10 C11 178.2(8) . . . . ?
C8 C9 C10 C59 -7.3(13) . . . . ?
C8 C9 C16 C15 -179.7(8) . . . . ?
C8 C9 C16 C17 0.6(12) . . . . ?
C8 C19 C20 C21 -4.9(12) . . . . ?
C8 C19 C20 C38 179.0(8) . . . . ?
C9 C8 C19 C18 -0.8(12) . . . . ?
C9 C8 C19 C20 178.7(8) . . . . ?
C9 C10 C11 C12 0.8(13) . . . . ?
C9 C10 C59 C4 -175.0(9) . . . . ?
C9 C10 C59 C6 2.6(13) . . . . ?
C9 C16 C17 C18 -1.2(12) . . . . ?
C9 C16 C17 C48 -178.8(8) . . . . ?
C10 C9 C16 C15 -3.4(12) . . . . ?
C10 C9 C16 C17 176.9(8) . . . . ?
C10 C11 C12 C13 176.3(8) . . . . ?
C10 C11 C12 C15 -2.0(13) . . . . ?
C11 C10 C59 C4 -0.6(14) . . . . ?
C11 C10 C59 C6 177.1(8) . . . . ?
C11 C12 C13 C14 -86.8(10) . . . . ?
C11 C12 C15 C16 0.5(13) . . . . ?
C12 C15 C16 C9 2.3(13) . . . . ?
C12 C15 C16 C17 -178.0(8) . . . . ?
C13 C12 C15 C16 -177.9(8) . . . . ?
C15 C12 C13 C14 91.5(10) . . . . ?
C15 C16 C17 C18 179.1(8) . . . . ?
C15 C16 C17 C48 1.5(13) . . . . ?
C16 C9 C10 C11 1.9(12) . . . . ?
C16 C9 C10 C59 176.5(8) . . . . ?
C16 C17 C18 C19 0.7(12) . . . . ?
C16 C17 C18 C25 -179.8(8) . . . . ?
C16 C17 C48 C47 179.2(9) . . . . ?
C17 C18 C19 C8 0.3(12) . . . . ?
C17 C18 C19 C20 -179.2(8) . . . . ?
C17 C18 C25 C39 -179.8(8) . . . . ?
C17 C18 C25 C46 2.0(13) . . . . ?
C18 C17 C48 C47 1.5(14) . . . . ?
C18 C19 C20 C21 174.6(7) . . . . ?
C18 C19 C20 C38 -1.5(12) . . . . ?
C18 C25 C39 C38 -0.5(13) . . . . ?
C18 C25 C39 C40 -178.2(8) . . . . ?
C18 C25 C46 C47 -1.3(14) . . . . ?
C19 C8 C9 C10 -175.8(8) . . . . ?
C19 C8 C9 C16 0.3(12) . . . . ?
C19 C18 C25 C39 -0.3(12) . . . . ?
C19 C18 C25 C46 -178.5(8) . . . . ?
C19 C20 C21 C22 -4.0(12) . . . . ?
C19 C20 C21 C29 176.8(7) . . . . ?
C19 C20 C38 C37 178.4(8) . . . . ?
C19 C20 C38 C39 0.7(12) . . . . ?
C20 C21 C22 C7 16.4(13) . . . . ?
C20 C21 C22 C23 -150.4(8) . . . . ?
C20 C21 C29 C30 -166.8(8) . . . . ?
C20 C21 C29 C33 8.1(12) . . . . ?
C20 C38 C39 C25 0.3(12) . . . . ?
C20 C38 C39 C40 178.1(8) . . . . ?
C21 C20 C38 C37 2.4(12) . . . . ?
C21 C20 C38 C39 -175.3(8) . . . . ?
C21 C22 C23 C24 -126.3(10) . . . . ?
C21 C22 C23 C28 51.9(12) . . . . ?
C21 C29 C30 C31 -175.9(8) . . . . ?
C21 C29 C33 C34 175.0(8) . . . . ?
C21 C29 C33 C37 -4.5(13) . . . . ?
C22 C7 C8 C9 -166.8(8) . . . . ?
C22 C7 C8 C19 10.2(12) . . . . ?
C22 C21 C29 C30 14.1(13) . . . . ?
C22 C21 C29 C33 -171.0(8) . . . . ?
C22 C23 C24 S1 2.1(12) . . . . ?
C22 C23 C24 C44 175.7(10) . . . . ?
C22 C23 C28 C27 -176.3(9) . . . . ?
C23 C24 C44 C26 1.8(16) . . . . ?
C24 S1 C1 C2 -110.7(8) . . . . ?
C24 S1 C1 C6 73.8(9) . . . . ?
C24 C23 C28 C27 2.1(13) . . . . ?
C25 C18 C19 C8 -179.2(8) . . . . ?
C25 C18 C19 C20 1.3(12) . . . . ?
C25 C39 C40 C41 178.2(8) . . . . ?
C25 C46 C47 C48 0.6(14) . . . . ?
C25 C46 C47 C49 177.8(9) . . . . ?
C26 C27 C28 C23 -0.9(16) . . . . ?
C27 C26 C44 C24 -0.3(16) . . . . ?
C28 C23 C24 S1 -176.2(7) . . . . ?
C28 C23 C24 C44 -2.6(14) . . . . ?
C29 C21 C22 C7 -164.5(8) . . . . ?
C29 C21 C22 C23 28.8(13) . . . . ?
C29 C30 C31 C32 -2.4(14) . . . . ?
C29 C33 C34 C32 4.2(14) . . . . ?
C29 C33 C37 C38 -0.3(13) . . . . ?
C29 C33 C37 C42 179.8(8) . . . . ?
C30 C29 C33 C34 -9.8(13) . . . . ?
C30 C29 C33 C37 170.6(8) . . . . ?
C30 C31 C32 C34 -3.5(14) . . . . ?
C30 C31 C32 C35 175.7(9) . . . . ?
C31 C32 C34 C33 2.6(14) . . . . ?
C31 C32 C35 C36 85.4(14) . . . . ?
C33 C29 C30 C31 9.1(13) . . . . ?
C33 C37 C38 C20 1.4(12) . . . . ?
C33 C37 C38 C39 179.1(8) . . . . ?
C33 C37 C42 C41 -179.3(8) . . . . ?
C34 C32 C35 C36 -95.3(14) . . . . ?
C34 C33 C37 C38 -179.8(8) . . . . ?
C34 C33 C37 C42 0.3(13) . . . . ?
C35 C32 C34 C33 -176.7(9) . . . . ?
C37 C33 C34 C32 -176.3(9) . . . . ?
C37 C38 C39 C25 -177.4(8) . . . . ?
C37 C38 C39 C40 0.4(13) . . . . ?
C38 C20 C21 C22 172.1(8) . . . . ?
C38 C20 C21 C29 -7.1(12) . . . . ?
C38 C37 C42 C41 0.8(14) . . . . ?
C38 C39 C40 C41 0.3(14) . . . . ?
C39 C25 C46 C47 -179.4(9) . . . . ?
C39 C40 C41 C42 -0.5(14) . . . . ?
C39 C40 C41 C43 -178.2(9) . . . . ?
C40 C41 C42 C37 -0.1(14) . . . . ?
C40 C41 C43 C45 96.5(11) . . . . ?
C42 C37 C38 C20 -178.7(8) . . . . ?
C42 C37 C38 C39 -1.0(13) . . . . ?
C42 C41 C43 C45 -81.2(12) . . . . ?
C43 C41 C42 C37 177.6(9) . . . . ?
C44 C26 C27 C28 -0.1(17) . . . . ?
C46 C25 C39 C38 177.6(8) . . . . ?
C46 C25 C39 C40 -0.1(13) . . . . ?
C46 C47 C48 C17 -0.8(14) . . . . ?
C46 C47 C49 C50 4.9(15) . . . . ?
C48 C17 C18 C19 178.3(8) . . . . ?
C48 C17 C18 C25 -2.2(13) . . . . ?
C48 C47 C49 C50 -177.9(9) . . . . ?
C49 C47 C48 C17 -178.1(9) . . . . ?
C59 C6 C7 C8 -14.2(12) . . . . ?
C59 C6 C7 C22 161.8(8) . . . . ?
C59 C10 C11 C12 -173.7(8) . . . . ?
S2 C51 C52 C53 176.0(7) . . . . ?
S2 C51 C56 C55 -167.7(7) . . . . ?
S2 C51 C56 C57 7.5(12) . . . . ?
S2 C60 C61 C62 -178.8(7) . . . . ?
O2 S2 C51 C52 2.1(8) . . . . ?
O2 S2 C51 C56 176.9(7) . . . . ?
O2 S2 C60 C5 -177.4(6) . . . . ?
O2 S2 C60 C61 2.4(9) . . . . ?
C5 C58 C65 C66 -29.9(13) . . . . ?
C5 C58 C65 C80 150.4(8) . . . . ?
C5 C60 C61 C62 0.9(14) . . . . ?
C51 S2 C60 C5 73.1(7) . . . . ?
C51 S2 C60 C61 -107.1(8) . . . . ?
C51 C52 C53 C54 -7.2(14) . . . . ?
C51 C56 C57 C58 25.1(13) . . . . ?
C51 C56 C57 C82 -159.3(8) . . . . ?
C52 C51 C56 C55 6.5(13) . . . . ?
C52 C51 C56 C57 -178.3(9) . . . . ?
C52 C53 C54 C55 5.0(15) . . . . ?
C53 C54 C55 C56 3.2(14) . . . . ?
C53 C54 C55 C87 -170.3(9) . . . . ?
C54 C55 C56 C51 -8.5(12) . . . . ?
C54 C55 C56 C57 176.0(8) . . . . ?
C54 C55 C87 C83 173.2(8) . . . . ?
C54 C55 C87 C88 -5.4(14) . . . . ?
C55 C56 C57 C58 -159.9(8) . . . . ?
C55 C56 C57 C82 15.7(12) . . . . ?
C55 C87 C88 C89 176.2(8) . . . . ?
C56 C51 C52 C53 1.4(14) . . . . ?
C56 C55 C87 C83 -0.2(13) . . . . ?
C56 C55 C87 C88 -178.8(8) . . . . ?
C56 C57 C58 C5 29.1(13) . . . . ?
C56 C57 C58 C65 -162.8(8) . . . . ?
C56 C57 C82 C81 173.0(8) . . . . ?
C56 C57 C82 C83 -10.5(12) . . . . ?
C57 C58 C65 C66 162.0(8) . . . . ?
C57 C58 C65 C80 -17.8(13) . . . . ?
C57 C82 C83 C84 -176.5(8) . . . . ?
C57 C82 C83 C87 0.0(12) . . . . ?
C58 C5 C60 S2 -2.4(11) . . . . ?
C58 C5 C60 C61 177.9(8) . . . . ?
C58 C5 C64 C63 -177.4(8) . . . . ?
C58 C57 C82 C81 -11.2(12) . . . . ?
C58 C57 C82 C83 165.3(8) . . . . ?
C58 C65 C66 C67 173.6(8) . . . . ?
C58 C65 C66 C71 -12.1(13) . . . . ?
C58 C65 C80 C79 -172.2(8) . . . . ?
C58 C65 C80 C81 3.6(12) . . . . ?
C60 S2 C51 C52 112.1(7) . . . . ?
C60 S2 C51 C56 -73.0(8) . . . . ?
C60 C5 C58 C57 -66.7(12) . . . . ?
C60 C5 C58 C65 125.2(9) . . . . ?
C60 C5 C64 C63 2.0(13) . . . . ?
C60 C61 C62 C63 -0.9(15) . . . . ?
C61 C62 C63 C64 1.4(15) . . . . ?
C62 C63 C64 C5 -2.0(14) . . . . ?
C64 C5 C58 C57 112.6(9) . . . . ?
C64 C5 C58 C65 -55.5(12) . . . . ?
C64 C5 C60 S2 178.3(6) . . . . ?
C64 C5 C60 C61 -1.5(13) . . . . ?
C65 C66 C67 C68 176.5(8) . . . . ?
C65 C66 C67 C74 0.5(12) . . . . ?
C65 C66 C71 C70 -175.4(9) . . . . ?
C65 C80 C81 C82 6.6(12) . . . . ?
C65 C80 C81 C86 -174.1(8) . . . . ?
C66 C65 C80 C79 8.0(12) . . . . ?
C66 C65 C80 C81 -176.1(7) . . . . ?
C66 C67 C68 C69 -0.8(14) . . . . ?
C66 C67 C74 C75 -177.0(8) . . . . ?
C66 C67 C74 C79 4.1(12) . . . . ?
C67 C66 C71 C70 -1.0(14) . . . . ?
C67 C68 C69 C70 -1.2(14) . . . . ?
C67 C68 C69 C72 -177.0(9) . . . . ?
C67 C74 C75 C76 -179.8(8) . . . . ?
C67 C74 C79 C78 -179.9(7) . . . . ?
C67 C74 C79 C80 -2.7(12) . . . . ?
C68 C67 C74 C75 7.0(12) . . . . ?
C68 C67 C74 C79 -171.8(8) . . . . ?
C68 C69 C70 C71 2.2(15) . . . . ?
C68 C69 C72 C73 -95.2(12) . . . . ?
C69 C70 C71 C66 -1.1(16) . . . . ?
C70 C69 C72 C73 89.3(13) . . . . ?
C71 C66 C67 C68 1.9(13) . . . . ?
C71 C66 C67 C74 -174.1(8) . . . . ?
C72 C69 C70 C71 177.9(9) . . . . ?
C74 C67 C68 C69 175.1(8) . . . . ?
C74 C75 C76 C77 0.7(13) . . . . ?
C74 C75 C76 C95 -177.6(8) . . . . ?
C74 C79 C80 C65 -3.4(12) . . . . ?
C74 C79 C80 C81 -179.3(8) . . . . ?
C75 C74 C79 C78 1.3(12) . . . . ?
C75 C74 C79 C80 178.4(8) . . . . ?
C75 C76 C77 C78 -0.8(13) . . . . ?
C75 C76 C95 C96 84.5(12) . . . . ?
C76 C77 C78 C79 1.2(13) . . . . ?
C76 C77 C78 C94 -178.7(8) . . . . ?
C77 C76 C95 C96 -93.8(11) . . . . ?
C77 C78 C79 C74 -1.3(12) . . . . ?
C77 C78 C79 C80 -178.5(8) . . . . ?
C77 C78 C94 C86 179.8(8) . . . . ?
C77 C78 C94 C93 1.4(13) . . . . ?
C78 C79 C80 C65 173.7(8) . . . . ?
C78 C79 C80 C81 -2.2(12) . . . . ?
C79 C74 C75 C76 -1.0(13) . . . . ?
C79 C78 C94 C86 0.0(12) . . . . ?
C79 C78 C94 C93 -178.5(8) . . . . ?
C79 C80 C81 C82 -177.6(7) . . . . ?
C79 C80 C81 C86 1.7(12) . . . . ?
C80 C65 C66 C67 -6.6(12) . . . . ?
C80 C65 C66 C71 167.6(8) . . . . ?
C80 C81 C82 C57 -2.8(12) . . . . ?
C80 C81 C82 C83 -179.3(7) . . . . ?
C80 C81 C86 C85 178.8(8) . . . . ?
C80 C81 C86 C94 -0.4(12) . . . . ?
C81 C82 C83 C84 0.1(12) . . . . ?
C81 C82 C83 C87 176.5(8) . . . . ?
C81 C86 C94 C78 -0.4(13) . . . . ?
C81 C86 C94 C93 178.0(8) . . . . ?
C82 C57 C58 C5 -146.5(8) . . . . ?
C82 C57 C58 C65 21.5(12) . . . . ?
C82 C81 C86 C85 -2.0(12) . . . . ?
C82 C81 C86 C94 178.9(8) . . . . ?
C82 C83 C84 C85 -0.9(12) . . . . ?
C82 C83 C84 C90 177.5(8) . . . . ?
C82 C83 C87 C55 5.5(13) . . . . ?
C82 C83 C87 C88 -175.8(8) . . . . ?
C83 C84 C85 C86 0.4(12) . . . . ?
C83 C84 C85 C91 179.5(8) . . . . ?
C83 C84 C90 C89 -1.0(14) . . . . ?
C83 C87 C88 C89 -2.4(14) . . . . ?
C84 C83 C87 C55 -178.0(8) . . . . ?
C84 C83 C87 C88 0.7(13) . . . . ?
C84 C85 C86 C81 1.1(12) . . . . ?
C84 C85 C86 C94 -179.7(8) . . . . ?
C84 C85 C91 C92 -179.2(8) . . . . ?
C85 C84 C90 C89 177.4(8) . . . . ?
C85 C86 C94 C78 -179.6(7) . . . . ?
C85 C86 C94 C93 -1.1(13) . . . . ?
C85 C91 C92 C93 -1.0(14) . . . . ?
C85 C91 C92 C97 178.6(8) . . . . ?
C86 C81 C82 C57 177.9(7) . . . . ?
C86 C81 C82 C83 1.4(12) . . . . ?
C86 C85 C91 C92 -0.1(13) . . . . ?
C87 C55 C56 C51 165.0(8) . . . . ?
C87 C55 C56 C57 -10.4(12) . . . . ?
C87 C83 C84 C85 -177.5(8) . . . . ?
C87 C83 C84 C90 1.0(12) . . . . ?
C87 C88 C89 C90 2.4(14) . . . . ?
C87 C88 C89 C99 -174.7(9) . . . . ?
C88 C89 C90 C84 -0.6(14) . . . . ?
C88 C89 C99 C100 85.5(11) . . . . ?
C90 C84 C85 C86 -178.1(8) . . . . ?
C90 C84 C85 C91 1.0(13) . . . . ?
C90 C89 C99 C100 -91.4(12) . . . . ?
C91 C85 C86 C81 -178.0(8) . . . . ?
C91 C85 C86 C94 1.2(12) . . . . ?
C91 C92 C93 C94 1.0(14) . . . . ?
C91 C92 C97 C98 175.8(10) . . . . ?
C92 C93 C94 C78 178.5(8) . . . . ?
C92 C93 C94 C86 0.0(13) . . . . ?
C93 C92 C97 C98 -4.7(14) . . . . ?
C94 C78 C79 C74 178.5(8) . . . . ?
C94 C78 C79 C80 1.3(12) . . . . ?
C95 C76 C77 C78 177.5(8) . . . . ?
C97 C92 C93 C94 -178.6(8) . . . . ?
C99 C89 C90 C84 176.4(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_sq
_database_code_depnum_ccdc_archive 'CCDC 2238632'
loop_
_audit_author_name
_audit_author_address
'Peng An chalcogen'
;Yunnan University
China
;
_audit_update_record             
;
2023-01-29 deposited with the CCDC.	2023-07-17 downloaded from the CCDC.
;
_audit_creation_date             2022-09-26
_audit_creation_method           
;
FinalCif V88 by Daniel Kratzert, Freiburg 2022,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2014/7
_diffrn_source_power             0.05500000000000001
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C116 H100 S0.28 [+ solvent]'
_chemical_formula_moiety         'C58 H50 S0.18, C58 H50 S0.10 [+ solvent]'
_exptl_crystal_colour_primary    yellow
_chemical_formula_weight         1503.01
_chemical_melting_point          ?
_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_void_probe_radius 1.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_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                   14.5888(8)
_cell_length_b                   39.4014(19)
_cell_length_c                   15.8848(8)
_cell_angle_alpha                90
_cell_angle_beta                 96.813(3)
_cell_angle_gamma                90
_cell_volume                     9066.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9902
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      65.17
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_F_000             3202
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5286
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1457 before and 0.1022 after correction.
The Ratio of minimum to maximum transmission is 0.7024.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.930
_shelx_estimated_absorpt_T_max   0.979
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.1
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            91185
_diffrn_reflns_av_unetI/netI     0.0846
_diffrn_reflns_av_R_equivalents  0.1170
_diffrn_reflns_theta_min         3.018
_diffrn_reflns_theta_max         65.366
_diffrn_reflns_theta_full        65.366
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             15463
_reflns_number_gt                10253
_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       ?
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.1708P)²+37.6166P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         15463
_refine_ls_number_parameters     1120
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.1655
_refine_ls_R_factor_gt           0.1343
_refine_ls_wR_factor_ref         0.3877
_refine_ls_wR_factor_gt          0.3653
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00058(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C38-S4 \\sim C56-S4
 with sigma of 0.02
 C57-S3 \\sim C37-S3
 with sigma of 0.02
 C24-S2 \\sim C65-S2
 with sigma of 0.02
 C76-S1 \\sim C87-S1
 with sigma of 0.02
 S5-C73 \\sim S5-C74
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 S1, S5, S3, S2, S4, C57, C26, C37, C19
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0001
4.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C24(H24), C37(H37), C38(H38), C40(H40), C42(H42), C44(H44),
 C46(H46), C51(H51), C56(H56), C57(H57), C58(H58), C61(H61), C64(H64), C65(H65),
  C70(H70), C72(H72), C73(H73), C74(H74), C75(H75), C76(H76), C79(H79),
 C81(H81), C86(H86), C87(H87), C89(H89), C90(H90), C91(H91)
4.b Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C80(H80A,H80B,H80C), C84(H84A,H84B,H84C), C85(H85A,H85B,
 H85C), C92(H92A,H92B,H92C), C93(H93A,H93B,H93C), C97(H97A,H97B,H97C), C98(H98A,
 H98B,H98C), C99(H99A,H99B,H99C), C100(H10A,H10B,H10C), C101(H10M,H10N,H10O),
 C103(H10D,H10E,H10F), C104(H10P,H10Q,H10R), C105(H10G,H10H,H10I), C106(H10S,
 H10T,H10U), C107(H10J,H10K,H10L), C108(H10V,H10W,H10X), C109(H10Y,H,HA),
 C110(H11A,H11B,H11C), C111(H11D,H11E,H11F), C112(H11G,H11H,H11I), C113(H11J,
 H11K,H11L), C114(H11M,H11N,H11O), C115(H11P,H11Q,H11R)
;

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 0.6498(4) 0.29932(13) 0.7197(3) 0.0318(11) Uani 1 1 d . . . . .
C2 C 0.4774(4) 0.21524(14) 0.8460(3) 0.0336(12) Uani 1 1 d . . . . .
C3 C 0.6440(4) 0.33498(13) 0.7174(3) 0.0325(11) Uani 1 1 d . . . . .
C4 C 0.7238(4) 0.28317(13) 0.7690(3) 0.0321(11) Uani 1 1 d . . . . .
C5 C 0.8061(4) 0.23049(13) 0.8190(3) 0.0326(11) Uani 1 1 d . . . . .
C6 C 0.8708(4) 0.28641(14) 0.8643(3) 0.0315(11) Uani 1 1 d . . . . .
C7 C 0.5526(4) 0.26733(14) 0.9089(3) 0.0331(12) Uani 1 1 d . . . . .
C8 C 0.7929(4) 0.30272(14) 0.8166(3) 0.0324(11) Uani 1 1 d . . . . .
C9 C 0.4769(4) 0.25184(13) 0.8588(3) 0.0329(11) Uani 1 1 d . . . . .
C10 C 0.4005(4) 0.30673(14) 0.8359(3) 0.0348(12) Uani 1 1 d . . . . .
C11 C 0.9422(4) 0.30576(13) 0.9095(3) 0.0329(11) Uani 1 1 d . . . . .
C12 C 0.8497(4) 0.39434(14) 0.8651(3) 0.0395(13) Uani 1 1 d . . . . .
C13 C 0.8572(4) 0.35863(13) 0.8652(3) 0.0349(12) Uani 1 1 d . . . . .
C14 C 0.7863(4) 0.33858(13) 0.8159(3) 0.0322(11) Uani 1 1 d . . . . .
C15 C 0.5520(4) 0.30306(14) 0.9200(3) 0.0349(12) Uani 1 1 d . . . . .
C16 C 0.7007(4) 0.26288(14) 1.0014(3) 0.0361(12) Uani 1 1 d . . . . .
C17 C 0.7067(4) 0.39151(14) 0.7641(3) 0.0344(12) Uani 1 1 d . . . . .
C18 C 0.5464(4) 0.15930(14) 0.8805(3) 0.0363(12) Uani 1 1 d . . . . .
C19 C 0.6614(4) 0.22639(14) 0.7239(3) 0.0350(9) Uani 1 1 d . U . . .
C20 C 0.5796(4) 0.27933(14) 0.6700(3) 0.0343(12) Uani 1 1 d . . . . .
C21 C 0.6335(4) 0.40782(14) 0.7149(3) 0.0364(12) Uani 1 1 d . . . . .
C22 C 0.5009(4) 0.33213(14) 0.6175(3) 0.0344(12) Uani 1 1 d . . . . .
C23 C 1.0215(4) 0.28918(14) 0.9476(3) 0.0361(12) Uani 1 1 d . . . . .
H23 H 1.0693 0.3023 0.9776 0.043 Uiso 1 1 calc R U . . .
C24 C 0.9597(4) 0.23551(14) 0.9015(3) 0.0356(12) Uani 1 1 d D . . . .
H24 H 0.9651 0.2115 0.8991 0.043 Uiso 1 1 calc R U . A 1
C25 C 0.7129(4) 0.35472(13) 0.7661(3) 0.0313(11) Uani 1 1 d . . . . .
C26 C 0.5857(4) 0.24302(14) 0.6719(3) 0.0338(9) Uani 1 1 d . U . . .
C27 C 0.8799(4) 0.25050(14) 0.8636(3) 0.0316(11) Uani 1 1 d . . . . .
C28 C 0.6262(4) 0.24708(14) 0.9506(3) 0.0323(11) Uani 1 1 d . . . . .
C29 C 0.5073(4) 0.29540(13) 0.6193(3) 0.0318(11) Uani 1 1 d . . . . .
C30 C 0.7304(4) 0.24626(13) 0.7703(3) 0.0324(11) Uani 1 1 d . . . . .
C31 C 0.6273(4) 0.31938(14) 0.9734(3) 0.0375(13) Uani 1 1 d . . . . .
C32 C 0.5616(4) 0.38770(14) 0.6653(3) 0.0352(12) Uani 1 1 d . . . . .
C33 C 1.0329(4) 0.25400(14) 0.9432(3) 0.0343(12) Uani 1 1 d . . . . .
C34 C 0.8475(4) 0.25956(15) 1.0960(3) 0.0371(13) Uani 1 1 d . . . . .
C35 C 0.9332(4) 0.34269(14) 0.9133(3) 0.0381(13) Uani 1 1 d . . . . .
C36 C 0.6222(4) 0.21140(14) 0.9449(3) 0.0325(11) Uani 1 1 d . . . . .
C37 C 0.5174(4) 0.22464(14) 0.6225(3) 0.0365(10) Uani 1 1 d D U . . .
H37 H 0.5197 0.2006 0.6239 0.044 Uiso 1 1 calc R U . B 1
C38 C 0.4410(4) 0.27550(15) 0.5696(3) 0.0391(13) Uani 1 1 d D . . . .
H38 H 0.3921 0.2861 0.5344 0.047 Uiso 1 1 calc R U . C 1
C39 C 1.1846(4) 0.25860(15) 1.0397(4) 0.0415(13) Uani 1 1 d . . . . .
H39A H 1.1502 0.2648 1.0868 0.062 Uiso 1 1 calc R U . . .
H39B H 1.2027 0.2792 1.0113 0.062 Uiso 1 1 calc R U . . .
H39C H 1.2399 0.2458 1.0615 0.062 Uiso 1 1 calc R U . . .
C40 C 0.4748(4) 0.32194(15) 0.8827(3) 0.0396(13) Uani 1 1 d . . . . .
H40 H 0.4744 0.3459 0.8903 0.048 Uiso 1 1 calc R U . . .
C41 C 0.7752(4) 0.41127(14) 0.8121(3) 0.0368(12) Uani 1 1 d . . . . .
C42 C 0.4023(4) 0.27196(14) 0.8245(3) 0.0370(12) Uani 1 1 d . . . . .
H42 H 0.3511 0.2613 0.7924 0.044 Uiso 1 1 calc R U . . .
C43 C 0.5477(4) 0.19510(14) 0.8914(3) 0.0357(12) Uani 1 1 d . . . . .
C44 C 0.4779(4) 0.14492(14) 0.8242(4) 0.0386(13) Uani 1 1 d . . . . .
H44 H 0.4773 0.1210 0.8172 0.046 Uiso 1 1 calc R U . . .
C45 C 0.5683(4) 0.35147(14) 0.6665(3) 0.0344(12) Uani 1 1 d . . . . .
C46 C 0.4106(4) 0.19889(14) 0.7895(3) 0.0375(13) Uani 1 1 d . . . . .
H46 H 0.3642 0.2123 0.7585 0.045 Uiso 1 1 calc R U . . .
C47 C 0.3145(4) 0.32808(14) 0.8037(3) 0.0381(13) Uani 1 1 d . . . . .
C48 C 0.4088(4) 0.16422(14) 0.7765(3) 0.0365(12) Uani 1 1 d . . . . .
C49 C 0.8347(4) 0.18695(15) 1.0898(3) 0.0384(13) Uani 1 1 d . . . . .
C50 C 0.8521(4) 0.29513(16) 1.0996(3) 0.0407(13) Uani 1 1 d . . . . .
C51 C 0.4473(4) 0.24021(15) 0.5723(3) 0.0396(13) Uani 1 1 d . . . . .
H51 H 0.4024 0.2269 0.5390 0.047 Uiso 1 1 calc R U . . .
C52 C 0.6895(4) 0.15496(14) 0.9830(3) 0.0370(12) Uani 1 1 d . . . . .
C53 C 1.1242(4) 0.23692(14) 0.9770(3) 0.0362(12) Uani 1 1 d . . . . .
C54 C 0.7016(4) 0.29952(15) 1.0102(3) 0.0374(13) Uani 1 1 d . . . . .
C55 C 0.6916(4) 0.19126(15) 0.9900(3) 0.0385(13) Uani 1 1 d . . . . .
C56 C 0.4279(4) 0.34877(14) 0.5698(4) 0.0392(13) Uani 1 1 d D . . . .
H56 H 0.3823 0.3356 0.5371 0.047 Uiso 1 1 calc R U . D 1
C57 C 0.6679(4) 0.19100(14) 0.7289(3) 0.0354(10) Uani 1 1 d D U . . .
H57 H 0.6219 0.1774 0.6977 0.043 Uiso 1 1 calc R U . E 1
C58 C 0.4873(4) 0.40259(14) 0.6156(4) 0.0408(13) Uani 1 1 d . . . . .
H58 H 0.4831 0.4266 0.6139 0.049 Uiso 1 1 calc R U . . .
C1A C 0.9088(4) 0.20304(17) 1.1422(4) 0.0432(14) Uani 1 1 d . . . . .
C59 C 0.6182(4) 0.13879(14) 0.9278(4) 0.0396(13) Uani 1 1 d . . . . .
C60 C 0.7667(4) 0.20740(15) 1.0414(3) 0.0361(12) Uani 1 1 d . . . . .
C61 C 0.7397(4) 0.17556(14) 0.7781(3) 0.0384(13) Uani 1 1 d . . . . .
H61 H 0.7419 0.1515 0.7817 0.046 Uiso 1 1 calc R U . . .
C62 C 0.7701(4) 0.24314(15) 1.0459(3) 0.0393(13) Uani 1 1 d . . . . .
C63 C 0.7769(4) 0.31589(16) 1.0594(3) 0.0422(14) Uani 1 1 d . . . . .
C64 C 0.6279(5) 0.44351(15) 0.7163(4) 0.0444(14) Uani 1 1 d . . . . .
H64 H 0.5770 0.4543 0.6843 0.053 Uiso 1 1 calc R U . . .
C65 C 0.8090(4) 0.19462(14) 0.8227(3) 0.0385(13) Uani 1 1 d D . . . .
H65 H 0.8586 0.1836 0.8559 0.046 Uiso 1 1 calc R U . F 1
C66 C 0.8306(4) 0.15097(16) 1.0869(4) 0.0414(13) Uani 1 1 d . . . . .
C67 C 0.7583(4) 0.13490(16) 1.0303(4) 0.0439(14) Uani 1 1 d . . . . .
C68 C 0.9875(5) 0.39821(15) 0.9685(4) 0.0489(16) Uani 1 1 d . . . . .
C69 C 0.4193(4) 0.38368(15) 0.5683(4) 0.0423(14) Uani 1 1 d . . . . .
C70 C 0.7664(5) 0.44647(15) 0.8095(4) 0.0442(14) Uani 1 1 d . . . . .
H70 H 0.8127 0.4596 0.8416 0.053 Uiso 1 1 calc R U . . .
C71 C 0.3351(4) 0.14838(14) 0.7127(4) 0.0419(14) Uani 1 1 d . . . . .
C72 C 0.6265(4) 0.35437(16) 0.9920(4) 0.0475(15) Uani 1 1 d . . . . .
H72 H 0.5756 0.3676 0.9677 0.057 Uiso 1 1 calc R U . . .
C73 C 0.7732(4) 0.35051(16) 1.0749(4) 0.0446(14) Uani 1 1 d D . . . .
H73 H 0.8244 0.3610 1.1073 0.053 Uiso 1 1 calc R U . G 1
C74 C 0.9312(4) 0.31006(17) 1.1444(4) 0.0451(14) Uani 1 1 d D . . . .
H74 H 0.9367 0.3341 1.1454 0.054 Uiso 1 1 calc R U . H 1
C75 C 0.9951(4) 0.36283(15) 0.9648(4) 0.0449(14) Uani 1 1 d . . . . .
H75 H 1.0446 0.3521 0.9990 0.054 Uiso 1 1 calc R U . . .
C76 C 0.9926(4) 0.25617(16) 1.1873(4) 0.0426(14) Uani 1 1 d D . . . .
H76 H 1.0388 0.2429 1.2191 0.051 Uiso 1 1 calc R U . I 1
C77 C 0.6943(5) 0.46348(14) 0.7630(4) 0.0442(15) Uani 1 1 d . . . . .
C78 C 0.9173(4) 0.24000(17) 1.1421(3) 0.0420(14) Uani 1 1 d . . . . .
C79 C 0.9166(5) 0.41341(15) 0.9169(4) 0.0491(16) Uani 1 1 d . . . . .
H79 H 0.9125 0.4375 0.9160 0.059 Uiso 1 1 calc R U . . .
C80 C 1.1072(5) 0.20301(16) 1.0226(4) 0.0475(15) Uani 1 1 d . . . . .
H80A H 1.1665 0.1931 1.0455 0.071 Uiso 1 1 calc R U . . .
H80B H 1.0741 0.1872 0.9820 0.071 Uiso 1 1 calc R U . . .
H80C H 1.0701 0.2074 1.0690 0.071 Uiso 1 1 calc R U . . .
C81 C 1.0014(4) 0.29057(18) 1.1870(4) 0.0482(15) Uani 1 1 d . . . . .
H81 H 1.0548 0.3011 1.2156 0.058 Uiso 1 1 calc R U . . .
C82 C 0.6872(5) 0.50235(15) 0.7687(4) 0.0479(15) Uani 1 1 d . . . . .
C83 C 1.0577(5) 0.41832(16) 1.0278(5) 0.0567(19) Uani 1 1 d . . . . .
C84 C 0.3685(5) 0.42781(16) 0.4593(4) 0.0521(16) Uani 1 1 d . . . . .
H84A H 0.4014 0.4460 0.4923 0.078 Uiso 1 1 calc R U . . .
H84B H 0.3154 0.4373 0.4235 0.078 Uiso 1 1 calc R U . . .
H84C H 0.4101 0.4169 0.4236 0.078 Uiso 1 1 calc R U . . .
C85 C 0.6017(5) 0.51575(15) 0.7130(4) 0.0500(16) Uani 1 1 d . . . . .
H85A H 0.6057 0.5097 0.6537 0.075 Uiso 1 1 calc R U . . .
H85B H 0.5987 0.5405 0.7183 0.075 Uiso 1 1 calc R U . . .
H85C H 0.5460 0.5056 0.7314 0.075 Uiso 1 1 calc R U . . .
C86 C 0.7566(5) 0.09951(17) 1.0173(4) 0.0513(16) Uani 1 1 d . . . . .
H86 H 0.8031 0.0861 1.0484 0.062 Uiso 1 1 calc R U . . .
C87 C 0.9723(4) 0.18271(19) 1.1943(4) 0.0495(16) Uani 1 1 d D . . . .
H87 H 1.0203 0.1932 1.2309 0.059 Uiso 1 1 calc R U . J 1
C88 C 0.6975(5) 0.37060(16) 1.0449(4) 0.0485(15) Uani 1 1 d . . . . .
C89 C 0.9652(5) 0.14755(18) 1.1922(4) 0.0515(16) Uani 1 1 d . . . . .
H89 H 1.0084 0.1342 1.2273 0.062 Uiso 1 1 calc R U . . .
C90 C 0.8964(5) 0.13205(17) 1.1402(4) 0.0482(15) Uani 1 1 d . . . . .
H90 H 0.8928 0.1080 1.1398 0.058 Uiso 1 1 calc R U . . .
C91 C 0.6217(5) 0.10359(15) 0.9181(4) 0.0475(15) Uani 1 1 d . . . . .
H91 H 0.5753 0.0928 0.8802 0.057 Uiso 1 1 calc R U . . .
C92 C 0.7714(5) 0.51839(16) 0.7382(5) 0.0595(19) Uani 1 1 d . . . . .
H92A H 0.8270 0.5103 0.7730 0.089 Uiso 1 1 calc R U . . .
H92B H 0.7674 0.5431 0.7430 0.089 Uiso 1 1 calc R U . . .
H92C H 0.7742 0.5122 0.6788 0.089 Uiso 1 1 calc R U . . .
C93 C 0.2625(5) 0.31247(17) 0.7230(4) 0.0530(17) Uani 1 1 d . . . . .
H93A H 0.2081 0.3263 0.7041 0.079 Uiso 1 1 calc R U . . .
H93B H 0.2431 0.2894 0.7351 0.079 Uiso 1 1 calc R U . . .
H93C H 0.3033 0.3118 0.6782 0.079 Uiso 1 1 calc R U . . .
C94 C 0.6911(5) 0.08341(16) 0.9621(4) 0.0480(15) Uani 1 1 d . . . . .
C95 C 0.3348(4) 0.40152(16) 0.5200(4) 0.0467(15) Uani 1 1 d . . . . .
C96 C 0.6860(5) 0.40715(17) 1.0724(4) 0.0547(17) Uani 1 1 d . . . . .
C97 C 1.1767(5) 0.22845(19) 0.9011(4) 0.0507(16) Uani 1 1 d . . . . .
H97A H 1.1919 0.2495 0.8730 0.076 Uiso 1 1 calc R U . . .
H97B H 1.1379 0.2142 0.8608 0.076 Uiso 1 1 calc R U . . .
H97C H 1.2337 0.2163 0.9211 0.076 Uiso 1 1 calc R U . . .
C98 C 0.6798(6) 0.51187(17) 0.8601(4) 0.062(2) Uani 1 1 d . . . . .
H98A H 0.6250 0.5011 0.8786 0.093 Uiso 1 1 calc R U . . .
H98B H 0.6747 0.5366 0.8648 0.093 Uiso 1 1 calc R U . . .
H98C H 0.7350 0.5040 0.8961 0.093 Uiso 1 1 calc R U . . .
C99 C 0.3433(5) 0.36433(15) 0.7807(4) 0.0552(17) Uani 1 1 d . . . . .
H99A H 0.3903 0.3631 0.7414 0.083 Uiso 1 1 calc R U . . .
H99B H 0.3687 0.3763 0.8323 0.083 Uiso 1 1 calc R U . . .
H99C H 0.2893 0.3766 0.7536 0.083 Uiso 1 1 calc R U . . .
C100 C 1.1553(5) 0.4127(2) 1.0028(5) 0.069(2) Uani 1 1 d . . . . .
H10A H 1.1715 0.3886 1.0090 0.103 Uiso 1 1 calc R U . . .
H10B H 1.1997 0.4262 1.0397 0.103 Uiso 1 1 calc R U . . .
H10C H 1.1568 0.4196 0.9437 0.103 Uiso 1 1 calc R U . . .
C101 C 0.2506(6) 0.3299(2) 0.8727(5) 0.064(2) Uani 1 1 d . . . . .
H10M H 0.1961 0.3435 0.8526 0.095 Uiso 1 1 calc R U . . .
H10N H 0.2833 0.3405 0.9235 0.095 Uiso 1 1 calc R U . . .
H10O H 0.2312 0.3070 0.8864 0.095 Uiso 1 1 calc R U . . .
C102 C 0.6911(5) 0.04471(17) 0.9457(5) 0.0580(18) Uani 1 1 d . . . . .
C103 C 1.0531(6) 0.40643(19) 1.1199(5) 0.069(2) Uani 1 1 d . . . . .
H10D H 0.9927 0.4123 1.1370 0.103 Uiso 1 1 calc R U . . .
H10E H 1.1017 0.4177 1.1577 0.103 Uiso 1 1 calc R U . . .
H10F H 1.0620 0.3818 1.1234 0.103 Uiso 1 1 calc R U . . .
C104 C 0.3330(6) 0.10997(19) 0.7185(5) 0.069(2) Uani 1 1 d . . . . .
H10P H 0.3084 0.1033 0.7708 0.104 Uiso 1 1 calc R U . . .
H10Q H 0.3957 0.1010 0.7189 0.104 Uiso 1 1 calc R U . . .
H10R H 0.2935 0.1008 0.6696 0.104 Uiso 1 1 calc R U . . .
C105 C 0.2806(6) 0.4198(2) 0.5813(5) 0.077(2) Uani 1 1 d . . . . .
H10G H 0.2512 0.4032 0.6154 0.116 Uiso 1 1 calc R U . . .
H10H H 0.2330 0.4339 0.5497 0.116 Uiso 1 1 calc R U . . .
H10I H 0.3223 0.4342 0.6187 0.116 Uiso 1 1 calc R U . . .
C106 C 0.6100(6) 0.4082(2) 1.1335(5) 0.071(2) Uani 1 1 d . . . . .
H10S H 0.5529 0.3983 1.1052 0.107 Uiso 1 1 calc R U . . .
H10T H 0.5987 0.4318 1.1487 0.107 Uiso 1 1 calc R U . . .
H10U H 0.6307 0.3952 1.1848 0.107 Uiso 1 1 calc R U . . .
C107 C 1.0353(6) 0.45699(18) 1.0253(6) 0.083(3) Uani 1 1 d . . . . .
H10J H 1.0394 0.4658 0.9681 0.125 Uiso 1 1 calc R U . . .
H10K H 1.0797 0.4690 1.0660 0.125 Uiso 1 1 calc R U . . .
H10L H 0.9727 0.4606 1.0401 0.125 Uiso 1 1 calc R U . . .
C108 C 0.6551(7) 0.42948(17) 0.9981(5) 0.071(2) Uani 1 1 d . . . . .
H10V H 0.6988 0.4275 0.9560 0.106 Uiso 1 1 calc R U . . .
H10W H 0.6529 0.4531 1.0171 0.106 Uiso 1 1 calc R U . . .
H10X H 0.5936 0.4224 0.9727 0.106 Uiso 1 1 calc R U . . .
C109 C 0.5988(6) 0.02969(18) 0.9670(6) 0.072(2) Uani 1 1 d . . . . .
H10Y H 0.5884 0.0366 1.0244 0.109 Uiso 1 1 calc R U . . .
H H 0.6013 0.0049 0.9639 0.109 Uiso 1 1 calc R U . . .
HA H 0.5482 0.0381 0.9263 0.109 Uiso 1 1 calc R U . . .
C110 C 0.2734(6) 0.3760(2) 0.4640(6) 0.071(2) Uani 1 1 d . . . . .
H11A H 0.3111 0.3641 0.4262 0.107 Uiso 1 1 calc R U . . .
H11B H 0.2236 0.3883 0.4302 0.107 Uiso 1 1 calc R U . . .
H11C H 0.2469 0.3595 0.5004 0.107 Uiso 1 1 calc R U . . .
C111 C 0.2403(6) 0.1619(2) 0.7256(6) 0.076(2) Uani 1 1 d . . . . .
H11D H 0.1930 0.1495 0.6888 0.114 Uiso 1 1 calc R U . . .
H11E H 0.2368 0.1861 0.7114 0.114 Uiso 1 1 calc R U . . .
H11F H 0.2299 0.1588 0.7850 0.114 Uiso 1 1 calc R U . . .
C112 C 0.3539(7) 0.1584(2) 0.6230(5) 0.081(3) Uani 1 1 d . . . . .
H11G H 0.4164 0.1513 0.6141 0.122 Uiso 1 1 calc R U . . .
H11H H 0.3484 0.1830 0.6163 0.122 Uiso 1 1 calc R U . . .
H11I H 0.3089 0.1472 0.5813 0.122 Uiso 1 1 calc R U . . .
C113 C 0.7010(8) 0.0380(2) 0.8516(6) 0.086(3) Uani 1 1 d . . . . .
H11J H 0.6545 0.0511 0.8159 0.128 Uiso 1 1 calc R U . . .
H11K H 0.6920 0.0137 0.8395 0.128 Uiso 1 1 calc R U . . .
H11L H 0.7628 0.0448 0.8398 0.128 Uiso 1 1 calc R U . . .
C114 C 0.7682(7) 0.0273(2) 1.0004(7) 0.089(3) Uani 1 1 d . . . . .
H11M H 0.8275 0.0368 0.9887 0.133 Uiso 1 1 calc R U . . .
H11N H 0.7667 0.0029 0.9879 0.133 Uiso 1 1 calc R U . . .
H11O H 0.7606 0.0308 1.0603 0.133 Uiso 1 1 calc R U . . .
C115 C 0.7717(6) 0.4213(2) 1.1244(8) 0.094(3) Uani 1 1 d . . . . .
H11P H 0.7904 0.4062 1.1723 0.142 Uiso 1 1 calc R U . . .
H11Q H 0.7582 0.4439 1.1457 0.142 Uiso 1 1 calc R U . . .
H11R H 0.8219 0.4230 1.0887 0.142 Uiso 1 1 calc R U . . .
S1 S 1.0512(14) 0.2180(3) 1.2330(13) 0.036(9) Uani 0.062(7) 1 d D . . K 2
S2 S 0.9246(10) 0.1915(3) 0.8826(9) 0.027(7) Uani 0.071(6) 1 d D . . L 2
S4 S 0.3714(17) 0.3114(3) 0.5211(13) 0.054(9) Uani 0.073(8) 1 d D . . M 2
S3 S 0.560(2) 0.1809(9) 0.656(2) 0.040(6) Uani 0.036(4) 1 d D U . N 2
S5 S 0.8890(17) 0.3546(8) 1.137(2) 0.048(16) Uani 0.040(7) 1 d D . . O 2


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 C3 1.408(7) . ?
C1 C4 1.409(8) . ?
C1 C20 1.449(8) . ?
C2 C9 1.456(8) . ?
C2 C43 1.423(8) . ?
C2 C46 1.401(8) . ?
C3 C25 1.425(7) . ?
C3 C45 1.444(7) . ?
C4 C8 1.414(8) . ?
C4 C30 1.457(7) . ?
C5 C27 1.450(7) . ?
C5 C30 1.415(8) . ?
C5 C65 1.415(8) . ?
C6 C8 1.441(7) . ?
C6 C11 1.416(7) . ?
C6 C27 1.421(8) . ?
C7 C9 1.421(7) . ?
C7 C15 1.419(8) . ?
C7 C28 1.435(8) . ?
C8 C14 1.416(7) . ?
C9 C42 1.403(8) . ?
C10 C40 1.377(8) . ?
C10 C42 1.383(8) . ?
C10 C47 1.546(8) . ?
C11 C23 1.402(8) . ?
C11 C35 1.463(8) . ?
C12 C13 1.411(8) . ?
C12 C41 1.455(8) . ?
C12 C79 1.416(8) . ?
C13 C14 1.455(7) . ?
C13 C35 1.416(8) . ?
C14 C25 1.405(7) . ?
C15 C31 1.455(8) . ?
C15 C40 1.419(8) . ?
C16 C28 1.419(8) . ?
C16 C54 1.450(8) . ?
C16 C62 1.400(8) . ?
C17 C21 1.402(8) . ?
C17 C25 1.453(7) . ?
C17 C41 1.416(8) . ?
C18 C43 1.421(8) . ?
C18 C44 1.382(8) . ?
C18 C59 1.458(8) . ?
C19 C26 1.455(8) . ?
C19 C30 1.411(8) . ?
C19 C57 1.399(8) . ?
C20 C26 1.434(8) . ?
C20 C29 1.401(8) . ?
C21 C32 1.468(8) . ?
C21 C64 1.409(8) . ?
C22 C29 1.450(7) . ?
C22 C45 1.403(8) . ?
C22 C56 1.396(8) . ?
C23 H23 0.9500 . ?
C23 C33 1.399(8) . ?
C24 H24 0.9500 . ?
C24 C27 1.379(8) . ?
C24 C33 1.394(8) . ?
C24 S2 1.822(13) . ?
C26 C37 1.395(8) . ?
C28 C36 1.410(8) . ?
C29 C38 1.410(8) . ?
C31 C54 1.407(8) . ?
C31 C72 1.410(8) . ?
C32 C45 1.431(8) . ?
C32 C58 1.393(8) . ?
C33 C53 1.532(7) . ?
C34 C50 1.404(8) . ?
C34 C62 1.454(8) . ?
C34 C78 1.411(8) . ?
C35 C75 1.392(8) . ?
C36 C43 1.448(8) . ?
C36 C55 1.414(8) . ?
C37 H37 0.9500 . ?
C37 C51 1.366(8) . ?
C37 S3 1.89(3) . ?
C38 H38 0.9500 . ?
C38 C51 1.394(8) . ?
C38 S4 1.856(17) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 C53 1.512(8) . ?
C40 H40 0.9500 . ?
C41 C70 1.393(8) . ?
C42 H42 0.9500 . ?
C44 H44 0.9500 . ?
C44 C48 1.409(8) . ?
C46 H46 0.9500 . ?
C46 C48 1.381(8) . ?
C47 C93 1.538(8) . ?
C47 C99 1.545(8) . ?
C47 C101 1.523(9) . ?
C48 C71 1.521(8) . ?
C49 C1A 1.431(8) . ?
C49 C60 1.430(8) . ?
C49 C66 1.419(8) . ?
C50 C63 1.454(9) . ?
C50 C74 1.411(8) . ?
C51 H51 0.9500 . ?
C52 C55 1.435(8) . ?
C52 C59 1.429(8) . ?
C52 C67 1.420(8) . ?
C53 C80 1.554(8) . ?
C53 C97 1.540(8) . ?
C54 C63 1.425(8) . ?
C55 C60 1.434(8) . ?
C56 H56 0.9500 . ?
C56 C69 1.381(8) . ?
C56 S4 1.815(17) . ?
C57 H57 0.9500 . ?
C57 C61 1.373(8) . ?
C57 S3 1.88(3) . ?
C58 H58 0.9500 . ?
C58 C69 1.388(8) . ?
C1A C78 1.461(9) . ?
C1A C87 1.416(9) . ?
C59 C91 1.397(8) . ?
C60 C62 1.410(8) . ?
C61 H61 0.9500 . ?
C61 C65 1.384(8) . ?
C63 C73 1.388(9) . ?
C64 H64 0.9500 . ?
C64 C77 1.392(8) . ?
C65 H65 0.9500 . ?
C65 S2 1.840(13) . ?
C66 C67 1.448(9) . ?
C66 C90 1.415(8) . ?
C67 C86 1.409(9) . ?
C68 C75 1.400(8) . ?
C68 C79 1.378(8) . ?
C68 C83 1.528(8) . ?
C69 C95 1.543(8) . ?
C70 H70 0.9500 . ?
C70 C77 1.384(8) . ?
C71 C104 1.517(9) . ?
C71 C111 1.519(10) . ?
C71 C112 1.534(10) . ?
C72 H72 0.9500 . ?
C72 C88 1.408(8) . ?
C73 H73 0.9500 . ?
C73 C88 1.396(9) . ?
C73 S5 1.86(2) . ?
C74 H74 0.9500 . ?
C74 C81 1.390(9) . ?
C74 S5 1.86(2) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C76 C78 1.393(8) . ?
C76 C81 1.362(9) . ?
C76 S1 1.837(16) . ?
C77 C82 1.538(8) . ?
C79 H79 0.9500 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81 0.9500 . ?
C82 C85 1.535(8) . ?
C82 C92 1.511(10) . ?
C82 C98 1.516(9) . ?
C83 C100 1.539(11) . ?
C83 C103 1.545(11) . ?
C83 C107 1.558(9) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C84 C95 1.534(9) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86 0.9500 . ?
C86 C94 1.373(9) . ?
C87 H87 0.9500 . ?
C87 C89 1.389(10) . ?
C87 S1 1.862(15) . ?
C88 C96 1.520(9) . ?
C89 H89 0.9500 . ?
C89 C90 1.365(9) . ?
C90 H90 0.9500 . ?
C91 H91 0.9500 . ?
C91 C94 1.407(9) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 C102 1.547(9) . ?
C95 C105 1.510(11) . ?
C95 C110 1.553(9) . ?
C96 C106 1.557(11) . ?
C96 C108 1.498(10) . ?
C96 C115 1.521(11) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 H10M 0.9800 . ?
C101 H10N 0.9800 . ?
C101 H10O 0.9800 . ?
C102 C109 1.544(11) . ?
C102 C113 1.541(12) . ?
C102 C114 1.503(10) . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C104 H10P 0.9800 . ?
C104 H10Q 0.9800 . ?
C104 H10R 0.9800 . ?
C105 H10G 0.9800 . ?
C105 H10H 0.9800 . ?
C105 H10I 0.9800 . ?
C106 H10S 0.9800 . ?
C106 H10T 0.9800 . ?
C106 H10U 0.9800 . ?
C107 H10J 0.9800 . ?
C107 H10K 0.9800 . ?
C107 H10L 0.9800 . ?
C108 H10V 0.9800 . ?
C108 H10W 0.9800 . ?
C108 H10X 0.9800 . ?
C109 H10Y 0.9800 . ?
C109 H 0.9800 . ?
C109 HA 0.9800 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C112 H11H 0.9800 . ?
C112 H11I 0.9800 . ?
C113 H11J 0.9800 . ?
C113 H11K 0.9800 . ?
C113 H11L 0.9800 . ?
C114 H11M 0.9800 . ?
C114 H11N 0.9800 . ?
C114 H11O 0.9800 . ?
C115 H11P 0.9800 . ?
C115 H11Q 0.9800 . ?
C115 H11R 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
C3 C1 C4 120.3(5) . . ?
C3 C1 C20 119.5(5) . . ?
C4 C1 C20 120.2(5) . . ?
C43 C2 C9 119.8(5) . . ?
C46 C2 C9 122.0(5) . . ?
C46 C2 C43 118.2(5) . . ?
C1 C3 C25 119.6(5) . . ?
C1 C3 C45 120.2(5) . . ?
C25 C3 C45 120.1(5) . . ?
C1 C4 C8 120.1(5) . . ?
C1 C4 C30 120.2(5) . . ?
C8 C4 C30 119.6(5) . . ?
C30 C5 C27 121.0(5) . . ?
C65 C5 C27 120.5(5) . . ?
C65 C5 C30 118.6(5) . . ?
C11 C6 C8 120.9(5) . . ?
C11 C6 C27 118.4(5) . . ?
C27 C6 C8 120.6(5) . . ?
C9 C7 C28 120.6(5) . . ?
C15 C7 C9 118.7(5) . . ?
C15 C7 C28 120.6(5) . . ?
C4 C8 C6 120.4(5) . . ?
C4 C8 C14 119.8(5) . . ?
C14 C8 C6 119.8(5) . . ?
C7 C9 C2 119.1(5) . . ?
C42 C9 C2 121.5(5) . . ?
C42 C9 C7 119.4(5) . . ?
C40 C10 C42 118.4(5) . . ?
C40 C10 C47 119.9(5) . . ?
C42 C10 C47 121.5(5) . . ?
C6 C11 C35 119.5(5) . . ?
C23 C11 C6 119.2(5) . . ?
C23 C11 C35 121.3(5) . . ?
C13 C12 C41 120.7(5) . . ?
C13 C12 C79 118.7(5) . . ?
C79 C12 C41 120.6(5) . . ?
C12 C13 C14 119.3(5) . . ?
C12 C13 C35 119.9(5) . . ?
C35 C13 C14 120.7(5) . . ?
C8 C14 C13 119.6(5) . . ?
C25 C14 C8 120.1(5) . . ?
C25 C14 C13 120.2(5) . . ?
C7 C15 C31 119.7(5) . . ?
C40 C15 C7 119.0(5) . . ?
C40 C15 C31 121.2(5) . . ?
C28 C16 C54 119.3(5) . . ?
C62 C16 C28 120.2(5) . . ?
C62 C16 C54 120.5(5) . . ?
C21 C17 C25 120.7(5) . . ?
C21 C17 C41 119.4(5) . . ?
C41 C17 C25 119.9(5) . . ?
C43 C18 C59 119.3(5) . . ?
C44 C18 C43 118.9(5) . . ?
C44 C18 C59 121.8(5) . . ?
C30 C19 C26 119.5(5) . . ?
C57 C19 C26 121.5(5) . . ?
C57 C19 C30 119.0(5) . . ?
C26 C20 C1 119.5(5) . . ?
C29 C20 C1 120.2(5) . . ?
C29 C20 C26 120.2(5) . . ?
C17 C21 C32 120.0(5) . . ?
C17 C21 C64 119.3(5) . . ?
C64 C21 C32 120.6(5) . . ?
C45 C22 C29 119.5(5) . . ?
C56 C22 C29 121.5(5) . . ?
C56 C22 C45 119.0(5) . . ?
C11 C23 H23 118.8 . . ?
C33 C23 C11 122.5(5) . . ?
C33 C23 H23 118.8 . . ?
C27 C24 H24 118.5 . . ?
C27 C24 C33 122.9(5) . . ?
C27 C24 S2 97.4(6) . . ?
C33 C24 H24 118.5 . . ?
C33 C24 S2 139.5(6) . . ?
C3 C25 C17 119.6(5) . . ?
C14 C25 C3 120.0(5) . . ?
C14 C25 C17 120.4(5) . . ?
C20 C26 C19 120.1(5) . . ?
C37 C26 C19 122.0(5) . . ?
C37 C26 C20 117.9(5) . . ?
C6 C27 C5 118.7(5) . . ?
C24 C27 C5 121.3(5) . . ?
C24 C27 C6 119.9(5) . . ?
C16 C28 C7 120.0(5) . . ?
C36 C28 C7 120.1(5) . . ?
C36 C28 C16 119.8(5) . . ?
C20 C29 C22 120.2(5) . . ?
C20 C29 C38 119.3(5) . . ?
C38 C29 C22 120.4(5) . . ?
C5 C30 C4 119.5(5) . . ?
C19 C30 C4 120.3(5) . . ?
C19 C30 C5 120.2(5) . . ?
C54 C31 C15 119.2(5) . . ?
C54 C31 C72 118.8(5) . . ?
C72 C31 C15 122.0(5) . . ?
C45 C32 C21 119.2(5) . . ?
C58 C32 C21 122.4(5) . . ?
C58 C32 C45 118.4(5) . . ?
C23 C33 C53 121.4(5) . . ?
C24 C33 C23 116.9(5) . . ?
C24 C33 C53 121.5(5) . . ?
C50 C34 C62 119.8(5) . . ?
C50 C34 C78 119.7(5) . . ?
C78 C34 C62 120.5(5) . . ?
C13 C35 C11 119.2(5) . . ?
C75 C35 C11 122.4(5) . . ?
C75 C35 C13 118.4(5) . . ?
C28 C36 C43 120.2(5) . . ?
C28 C36 C55 120.4(5) . . ?
C55 C36 C43 119.5(5) . . ?
C26 C37 H37 119.0 . . ?
C26 C37 S3 97.1(10) . . ?
C51 C37 C26 122.1(5) . . ?
C51 C37 H37 119.0 . . ?
C51 C37 S3 140.8(11) . . ?
C29 C38 H38 120.0 . . ?
C29 C38 S4 96.5(7) . . ?
C51 C38 C29 120.0(5) . . ?
C51 C38 H38 120.0 . . ?
C51 C38 S4 143.5(8) . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C53 C39 H39A 109.5 . . ?
C53 C39 H39B 109.5 . . ?
C53 C39 H39C 109.5 . . ?
C10 C40 C15 122.1(5) . . ?
C10 C40 H40 118.9 . . ?
C15 C40 H40 118.9 . . ?
C17 C41 C12 119.4(5) . . ?
C70 C41 C12 122.3(5) . . ?
C70 C41 C17 118.3(5) . . ?
C9 C42 H42 118.8 . . ?
C10 C42 C9 122.3(5) . . ?
C10 C42 H42 118.8 . . ?
C2 C43 C36 119.7(5) . . ?
C18 C43 C2 119.6(5) . . ?
C18 C43 C36 120.6(5) . . ?
C18 C44 H44 118.6 . . ?
C18 C44 C48 122.9(5) . . ?
C48 C44 H44 118.6 . . ?
C22 C45 C3 120.3(5) . . ?
C22 C45 C32 119.5(5) . . ?
C32 C45 C3 120.2(5) . . ?
C2 C46 H46 118.3 . . ?
C48 C46 C2 123.3(5) . . ?
C48 C46 H46 118.3 . . ?
C93 C47 C10 111.0(5) . . ?
C93 C47 C99 107.1(5) . . ?
C99 C47 C10 110.4(5) . . ?
C101 C47 C10 109.2(5) . . ?
C101 C47 C93 109.6(6) . . ?
C101 C47 C99 109.4(5) . . ?
C44 C48 C71 122.7(5) . . ?
C46 C48 C44 117.0(5) . . ?
C46 C48 C71 120.3(5) . . ?
C60 C49 C1A 119.4(5) . . ?
C66 C49 C1A 119.2(5) . . ?
C66 C49 C60 121.4(5) . . ?
C34 C50 C63 120.9(5) . . ?
C34 C50 C74 118.0(6) . . ?
C74 C50 C63 121.1(6) . . ?
C37 C51 C38 120.5(5) . . ?
C37 C51 H51 119.7 . . ?
C38 C51 H51 119.7 . . ?
C59 C52 C55 120.0(5) . . ?
C67 C52 C55 120.4(5) . . ?
C67 C52 C59 119.6(5) . . ?
C33 C53 C80 111.1(5) . . ?
C33 C53 C97 108.2(4) . . ?
C39 C53 C33 113.4(5) . . ?
C39 C53 C80 107.0(5) . . ?
C39 C53 C97 109.5(5) . . ?
C97 C53 C80 107.5(5) . . ?
C31 C54 C16 121.1(5) . . ?
C31 C54 C63 118.8(5) . . ?
C63 C54 C16 120.0(5) . . ?
C36 C55 C52 120.8(5) . . ?
C36 C55 C60 119.5(5) . . ?
C60 C55 C52 119.6(5) . . ?
C22 C56 H56 118.7 . . ?
C22 C56 S4 97.4(7) . . ?
C69 C56 C22 122.6(5) . . ?
C69 C56 H56 118.7 . . ?
C69 C56 S4 139.9(8) . . ?
C19 C57 H57 119.5 . . ?
C19 C57 S3 97.5(10) . . ?
C61 C57 C19 121.0(5) . . ?
C61 C57 H57 119.5 . . ?
C61 C57 S3 141.5(11) . . ?
C32 C58 H58 118.7 . . ?
C69 C58 C32 122.6(5) . . ?
C69 C58 H58 118.7 . . ?
C49 C1A C78 120.0(5) . . ?
C87 C1A C49 119.1(6) . . ?
C87 C1A C78 121.0(6) . . ?
C52 C59 C18 119.7(5) . . ?
C91 C59 C18 121.8(6) . . ?
C91 C59 C52 118.5(5) . . ?
C49 C60 C55 119.4(5) . . ?
C62 C60 C49 121.1(5) . . ?
C62 C60 C55 119.4(5) . . ?
C57 C61 H61 119.6 . . ?
C57 C61 C65 120.8(5) . . ?
C65 C61 H61 119.6 . . ?
C16 C62 C34 119.8(5) . . ?
C16 C62 C60 120.7(5) . . ?
C60 C62 C34 119.5(5) . . ?
C54 C63 C50 118.6(5) . . ?
C73 C63 C50 121.2(5) . . ?
C73 C63 C54 119.9(6) . . ?
C21 C64 H64 118.8 . . ?
C77 C64 C21 122.4(5) . . ?
C77 C64 H64 118.8 . . ?
C5 C65 H65 119.8 . . ?
C5 C65 S2 96.2(5) . . ?
C61 C65 C5 120.3(5) . . ?
C61 C65 H65 119.8 . . ?
C61 C65 S2 142.9(6) . . ?
C49 C66 C67 118.8(5) . . ?
C90 C66 C49 118.9(6) . . ?
C90 C66 C67 122.3(6) . . ?
C52 C67 C66 120.1(5) . . ?
C86 C67 C52 118.3(6) . . ?
C86 C67 C66 121.5(5) . . ?
C75 C68 C83 119.5(5) . . ?
C79 C68 C75 117.7(5) . . ?
C79 C68 C83 122.8(5) . . ?
C56 C69 C58 117.9(5) . . ?
C56 C69 C95 121.9(5) . . ?
C58 C69 C95 120.2(5) . . ?
C41 C70 H70 118.0 . . ?
C77 C70 C41 124.1(6) . . ?
C77 C70 H70 118.0 . . ?
C48 C71 C112 108.9(5) . . ?
C104 C71 C48 112.8(5) . . ?
C104 C71 C111 108.4(6) . . ?
C104 C71 C112 108.6(6) . . ?
C111 C71 C48 110.5(5) . . ?
C111 C71 C112 107.5(7) . . ?
C31 C72 H72 118.5 . . ?
C88 C72 C31 123.0(6) . . ?
C88 C72 H72 118.5 . . ?
C63 C73 H73 118.6 . . ?
C63 C73 C88 122.8(6) . . ?
C63 C73 S5 97.3(10) . . ?
C88 C73 H73 118.6 . . ?
C88 C73 S5 139.8(10) . . ?
C50 C74 H74 119.1 . . ?
C50 C74 S5 96.8(10) . . ?
C81 C74 C50 121.8(6) . . ?
C81 C74 H74 119.1 . . ?
C81 C74 S5 140.4(10) . . ?
C35 C75 C68 122.9(5) . . ?
C35 C75 H75 118.5 . . ?
C68 C75 H75 118.5 . . ?
C78 C76 H76 119.2 . . ?
C78 C76 S1 97.5(6) . . ?
C81 C76 H76 119.2 . . ?
C81 C76 C78 121.5(6) . . ?
C81 C76 S1 140.9(7) . . ?
C64 C77 C82 123.1(5) . . ?
C70 C77 C64 116.5(5) . . ?
C70 C77 C82 120.2(5) . . ?
C34 C78 C1A 119.2(5) . . ?
C76 C78 C34 119.6(6) . . ?
C76 C78 C1A 121.2(6) . . ?
C12 C79 H79 118.9 . . ?
C68 C79 C12 122.2(6) . . ?
C68 C79 H79 118.9 . . ?
C53 C80 H80A 109.5 . . ?
C53 C80 H80B 109.5 . . ?
C53 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C74 C81 H81 120.4 . . ?
C76 C81 C74 119.1(6) . . ?
C76 C81 H81 120.4 . . ?
C85 C82 C77 111.4(5) . . ?
C92 C82 C77 109.5(6) . . ?
C92 C82 C85 107.9(5) . . ?
C92 C82 C98 110.9(6) . . ?
C98 C82 C77 108.4(5) . . ?
C98 C82 C85 108.8(6) . . ?
C68 C83 C100 109.8(6) . . ?
C68 C83 C103 109.0(6) . . ?
C68 C83 C107 111.6(5) . . ?
C100 C83 C103 110.2(6) . . ?
C100 C83 C107 109.4(7) . . ?
C103 C83 C107 106.8(7) . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C95 C84 H84A 109.5 . . ?
C95 C84 H84B 109.5 . . ?
C95 C84 H84C 109.5 . . ?
C82 C85 H85A 109.5 . . ?
C82 C85 H85B 109.5 . . ?
C82 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C67 C86 H86 118.3 . . ?
C94 C86 C67 123.3(6) . . ?
C94 C86 H86 118.3 . . ?
C1A C87 H87 119.7 . . ?
C1A C87 S1 96.1(7) . . ?
C89 C87 C1A 120.6(6) . . ?
C89 C87 H87 119.7 . . ?
C89 C87 S1 142.6(8) . . ?
C72 C88 C96 120.2(6) . . ?
C73 C88 C72 116.3(6) . . ?
C73 C88 C96 123.3(6) . . ?
C87 C89 H89 119.7 . . ?
C90 C89 C87 120.5(6) . . ?
C90 C89 H89 119.7 . . ?
C66 C90 H90 119.2 . . ?
C89 C90 C66 121.6(6) . . ?
C89 C90 H90 119.2 . . ?
C59 C91 H91 118.7 . . ?
C59 C91 C94 122.7(6) . . ?
C94 C91 H91 118.7 . . ?
C82 C92 H92A 109.5 . . ?
C82 C92 H92B 109.5 . . ?
C82 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C47 C93 H93A 109.5 . . ?
C47 C93 H93B 109.5 . . ?
C47 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C86 C94 C91 117.5(6) . . ?
C86 C94 C102 123.3(6) . . ?
C91 C94 C102 119.2(6) . . ?
C69 C95 C110 111.2(5) . . ?
C84 C95 C69 108.9(5) . . ?
C84 C95 C110 106.5(5) . . ?
C105 C95 C69 110.2(5) . . ?
C105 C95 C84 108.3(6) . . ?
C105 C95 C110 111.6(7) . . ?
C88 C96 C106 108.4(6) . . ?
C88 C96 C115 113.1(6) . . ?
C108 C96 C88 111.3(6) . . ?
C108 C96 C106 107.8(7) . . ?
C108 C96 C115 111.3(7) . . ?
C115 C96 C106 104.6(7) . . ?
C53 C97 H97A 109.5 . . ?
C53 C97 H97B 109.5 . . ?
C53 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C82 C98 H98A 109.5 . . ?
C82 C98 H98B 109.5 . . ?
C82 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C47 C99 H99A 109.5 . . ?
C47 C99 H99B 109.5 . . ?
C47 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C83 C100 H10A 109.5 . . ?
C83 C100 H10B 109.5 . . ?
C83 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C47 C101 H10M 109.5 . . ?
C47 C101 H10N 109.5 . . ?
C47 C101 H10O 109.5 . . ?
H10M C101 H10N 109.5 . . ?
H10M C101 H10O 109.5 . . ?
H10N C101 H10O 109.5 . . ?
C109 C102 C94 108.9(6) . . ?
C113 C102 C94 109.6(6) . . ?
C113 C102 C109 109.3(7) . . ?
C114 C102 C94 111.6(6) . . ?
C114 C102 C109 108.1(7) . . ?
C114 C102 C113 109.4(7) . . ?
C83 C103 H10D 109.5 . . ?
C83 C103 H10E 109.5 . . ?
C83 C103 H10F 109.5 . . ?
H10D C103 H10E 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C71 C104 H10P 109.5 . . ?
C71 C104 H10Q 109.5 . . ?
C71 C104 H10R 109.5 . . ?
H10P C104 H10Q 109.5 . . ?
H10P C104 H10R 109.5 . . ?
H10Q C104 H10R 109.5 . . ?
C95 C105 H10G 109.5 . . ?
C95 C105 H10H 109.5 . . ?
C95 C105 H10I 109.5 . . ?
H10G C105 H10H 109.5 . . ?
H10G C105 H10I 109.5 . . ?
H10H C105 H10I 109.5 . . ?
C96 C106 H10S 109.5 . . ?
C96 C106 H10T 109.5 . . ?
C96 C106 H10U 109.5 . . ?
H10S C106 H10T 109.5 . . ?
H10S C106 H10U 109.5 . . ?
H10T C106 H10U 109.5 . . ?
C83 C107 H10J 109.5 . . ?
C83 C107 H10K 109.5 . . ?
C83 C107 H10L 109.5 . . ?
H10J C107 H10K 109.5 . . ?
H10J C107 H10L 109.5 . . ?
H10K C107 H10L 109.5 . . ?
C96 C108 H10V 109.5 . . ?
C96 C108 H10W 109.5 . . ?
C96 C108 H10X 109.5 . . ?
H10V C108 H10W 109.5 . . ?
H10V C108 H10X 109.5 . . ?
H10W C108 H10X 109.5 . . ?
C102 C109 H10Y 109.5 . . ?
C102 C109 H 109.5 . . ?
C102 C109 HA 109.5 . . ?
H10Y C109 H 109.5 . . ?
H10Y C109 HA 109.5 . . ?
H C109 HA 109.5 . . ?
C95 C110 H11A 109.5 . . ?
C95 C110 H11B 109.5 . . ?
C95 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C71 C111 H11D 109.5 . . ?
C71 C111 H11E 109.5 . . ?
C71 C111 H11F 109.5 . . ?
H11D C111 H11E 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C71 C112 H11G 109.5 . . ?
C71 C112 H11H 109.5 . . ?
C71 C112 H11I 109.5 . . ?
H11G C112 H11H 109.5 . . ?
H11G C112 H11I 109.5 . . ?
H11H C112 H11I 109.5 . . ?
C102 C113 H11J 109.5 . . ?
C102 C113 H11K 109.5 . . ?
C102 C113 H11L 109.5 . . ?
H11J C113 H11K 109.5 . . ?
H11J C113 H11L 109.5 . . ?
H11K C113 H11L 109.5 . . ?
C102 C114 H11M 109.5 . . ?
C102 C114 H11N 109.5 . . ?
C102 C114 H11O 109.5 . . ?
H11M C114 H11N 109.5 . . ?
H11M C114 H11O 109.5 . . ?
H11N C114 H11O 109.5 . . ?
C96 C115 H11P 109.5 . . ?
C96 C115 H11Q 109.5 . . ?
C96 C115 H11R 109.5 . . ?
H11P C115 H11Q 109.5 . . ?
H11P C115 H11R 109.5 . . ?
H11Q C115 H11R 109.5 . . ?
C76 S1 C87 103.9(10) . . ?
C24 S2 C65 104.1(8) . . ?
C56 S4 C38 104.0(11) . . ?
C57 S3 C37 101.9(19) . . ?
C74 S5 C73 102.9(17) . . ?

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
C1 C3 C25 C14 0.1(8) . . . . ?
C1 C3 C25 C17 -179.7(5) . . . . ?
C1 C3 C45 C22 -1.4(8) . . . . ?
C1 C3 C45 C32 179.0(5) . . . . ?
C1 C4 C8 C6 -177.4(5) . . . . ?
C1 C4 C8 C14 1.4(7) . . . . ?
C1 C4 C30 C5 178.9(5) . . . . ?
C1 C4 C30 C19 -1.7(8) . . . . ?
C1 C20 C26 C19 0.5(7) . . . . ?
C1 C20 C26 C37 -179.3(5) . . . . ?
C1 C20 C29 C22 -1.4(8) . . . . ?
C1 C20 C29 C38 178.3(5) . . . . ?
C2 C9 C42 C10 -180.0(5) . . . . ?
C2 C46 C48 C44 0.8(8) . . . . ?
C2 C46 C48 C71 -178.8(5) . . . . ?
C3 C1 C4 C8 0.0(8) . . . . ?
C3 C1 C4 C30 -179.1(5) . . . . ?
C3 C1 C20 C26 179.7(5) . . . . ?
C3 C1 C20 C29 0.8(7) . . . . ?
C4 C1 C3 C25 -0.7(8) . . . . ?
C4 C1 C3 C45 179.7(5) . . . . ?
C4 C1 C20 C26 0.5(7) . . . . ?
C4 C1 C20 C29 -178.4(5) . . . . ?
C4 C8 C14 C13 179.7(5) . . . . ?
C4 C8 C14 C25 -2.0(8) . . . . ?
C5 C65 S2 C24 1.6(8) . . . . ?
C6 C8 C14 C13 -1.5(8) . . . . ?
C6 C8 C14 C25 176.8(5) . . . . ?
C6 C11 C23 C33 -0.4(8) . . . . ?
C6 C11 C35 C13 -5.8(8) . . . . ?
C6 C11 C35 C75 172.1(5) . . . . ?
C7 C9 C42 C10 1.7(8) . . . . ?
C7 C15 C31 C54 2.8(8) . . . . ?
C7 C15 C31 C72 -174.8(5) . . . . ?
C7 C15 C40 C10 -0.2(8) . . . . ?
C7 C28 C36 C43 5.1(7) . . . . ?
C7 C28 C36 C55 -176.1(5) . . . . ?
C8 C4 C30 C5 -0.2(7) . . . . ?
C8 C4 C30 C19 179.2(5) . . . . ?
C8 C6 C11 C23 -173.2(5) . . . . ?
C8 C6 C11 C35 4.8(8) . . . . ?
C8 C6 C27 C5 -4.3(7) . . . . ?
C8 C6 C27 C24 172.6(5) . . . . ?
C8 C14 C25 C3 1.2(8) . . . . ?
C8 C14 C25 C17 -179.0(5) . . . . ?
C9 C2 C43 C18 178.2(5) . . . . ?
C9 C2 C43 C36 -4.8(8) . . . . ?
C9 C2 C46 C48 -179.5(5) . . . . ?
C9 C7 C15 C31 178.0(5) . . . . ?
C9 C7 C15 C40 1.8(8) . . . . ?
C9 C7 C28 C16 -179.1(5) . . . . ?
C9 C7 C28 C36 -2.6(7) . . . . ?
C11 C6 C8 C4 177.5(5) . . . . ?
C11 C6 C8 C14 -1.2(8) . . . . ?
C11 C6 C27 C5 178.7(5) . . . . ?
C11 C6 C27 C24 -4.5(7) . . . . ?
C11 C23 C33 C24 -2.4(8) . . . . ?
C11 C23 C33 C53 173.3(5) . . . . ?
C11 C35 C75 C68 179.5(6) . . . . ?
C12 C13 C14 C8 -179.2(5) . . . . ?
C12 C13 C14 C25 2.5(8) . . . . ?
C12 C13 C35 C11 -177.1(5) . . . . ?
C12 C13 C35 C75 4.9(9) . . . . ?
C12 C41 C70 C77 -176.9(6) . . . . ?
C13 C12 C41 C17 3.7(9) . . . . ?
C13 C12 C41 C70 -179.0(6) . . . . ?
C13 C12 C79 C68 -1.4(10) . . . . ?
C13 C14 C25 C3 179.5(5) . . . . ?
C13 C14 C25 C17 -0.7(8) . . . . ?
C13 C35 C75 C68 -2.7(10) . . . . ?
C14 C13 C35 C11 3.1(8) . . . . ?
C14 C13 C35 C75 -174.8(5) . . . . ?
C15 C7 C9 C2 179.1(5) . . . . ?
C15 C7 C9 C42 -2.6(7) . . . . ?
C15 C7 C28 C16 -1.8(7) . . . . ?
C15 C7 C28 C36 174.7(5) . . . . ?
C15 C31 C54 C16 -5.1(8) . . . . ?
C15 C31 C54 C63 177.3(5) . . . . ?
C15 C31 C72 C88 178.6(6) . . . . ?
C16 C28 C36 C43 -178.4(5) . . . . ?
C16 C28 C36 C55 0.4(8) . . . . ?
C16 C54 C63 C50 0.5(8) . . . . ?
C16 C54 C63 C73 -173.4(5) . . . . ?
C17 C21 C32 C45 -1.2(8) . . . . ?
C17 C21 C32 C58 179.9(5) . . . . ?
C17 C21 C64 C77 2.0(9) . . . . ?
C17 C41 C70 C77 0.4(10) . . . . ?
C18 C44 C48 C46 -1.4(8) . . . . ?
C18 C44 C48 C71 178.2(5) . . . . ?
C18 C59 C91 C94 179.0(6) . . . . ?
C19 C26 C37 C51 -178.6(5) . . . . ?
C19 C26 C37 S3 2.9(14) . . . . ?
C19 C57 C61 C65 -1.6(8) . . . . ?
C19 C57 S3 C37 1.9(18) . . . . ?
C20 C1 C3 C25 -179.9(5) . . . . ?
C20 C1 C3 C45 0.5(8) . . . . ?
C20 C1 C4 C8 179.2(5) . . . . ?
C20 C1 C4 C30 0.1(7) . . . . ?
C20 C26 C37 C51 1.1(8) . . . . ?
C20 C26 C37 S3 -177.3(13) . . . . ?
C20 C29 C38 C51 0.9(8) . . . . ?
C20 C29 C38 S4 -179.3(8) . . . . ?
C21 C17 C25 C3 0.2(8) . . . . ?
C21 C17 C25 C14 -179.6(5) . . . . ?
C21 C17 C41 C12 178.1(5) . . . . ?
C21 C17 C41 C70 0.8(8) . . . . ?
C21 C32 C45 C3 1.2(8) . . . . ?
C21 C32 C45 C22 -178.5(5) . . . . ?
C21 C32 C58 C69 179.8(6) . . . . ?
C21 C64 C77 C70 -0.9(10) . . . . ?
C21 C64 C77 C82 -177.0(6) . . . . ?
C22 C29 C38 C51 -179.4(5) . . . . ?
C22 C29 C38 S4 0.3(9) . . . . ?
C22 C56 C69 C58 0.9(9) . . . . ?
C22 C56 C69 C95 -175.9(6) . . . . ?
C22 C56 S4 C38 3.3(11) . . . . ?
C23 C11 C35 C13 172.2(5) . . . . ?
C23 C11 C35 C75 -9.9(9) . . . . ?
C23 C33 C53 C39 20.0(7) . . . . ?
C23 C33 C53 C80 140.5(5) . . . . ?
C23 C33 C53 C97 -101.7(6) . . . . ?
C24 C33 C53 C39 -164.5(5) . . . . ?
C24 C33 C53 C80 -44.0(7) . . . . ?
C24 C33 C53 C97 73.8(7) . . . . ?
C25 C3 C45 C22 179.1(5) . . . . ?
C25 C3 C45 C32 -0.5(8) . . . . ?
C25 C17 C21 C32 0.5(8) . . . . ?
C25 C17 C21 C64 178.1(5) . . . . ?
C25 C17 C41 C12 -1.9(8) . . . . ?
C25 C17 C41 C70 -179.2(5) . . . . ?
C26 C19 C30 C4 2.6(7) . . . . ?
C26 C19 C30 C5 -178.0(5) . . . . ?
C26 C19 C57 C61 180.0(5) . . . . ?
C26 C19 C57 S3 -0.5(14) . . . . ?
C26 C20 C29 C22 179.8(5) . . . . ?
C26 C20 C29 C38 -0.6(8) . . . . ?
C26 C37 C51 C38 -0.8(8) . . . . ?
C26 C37 S3 C57 -2.7(18) . . . . ?
C27 C5 C30 C4 -3.6(7) . . . . ?
C27 C5 C30 C19 177.0(5) . . . . ?
C27 C5 C65 C61 -178.2(5) . . . . ?
C27 C5 C65 S2 -5.2(8) . . . . ?
C27 C6 C8 C4 0.5(7) . . . . ?
C27 C6 C8 C14 -178.2(5) . . . . ?
C27 C6 C11 C23 3.8(7) . . . . ?
C27 C6 C11 C35 -178.1(5) . . . . ?
C27 C24 C33 C23 1.8(8) . . . . ?
C27 C24 C33 C53 -173.9(5) . . . . ?
C27 C24 S2 C65 2.0(8) . . . . ?
C28 C7 C9 C2 -3.6(7) . . . . ?
C28 C7 C9 C42 174.8(5) . . . . ?
C28 C7 C15 C31 0.6(8) . . . . ?
C28 C7 C15 C40 -175.5(5) . . . . ?
C28 C16 C54 C31 3.9(8) . . . . ?
C28 C16 C54 C63 -178.5(5) . . . . ?
C28 C16 C62 C34 178.3(5) . . . . ?
C28 C16 C62 C60 -0.4(8) . . . . ?
C28 C36 C43 C2 -1.4(8) . . . . ?
C28 C36 C43 C18 175.6(5) . . . . ?
C28 C36 C55 C52 -178.4(5) . . . . ?
C28 C36 C55 C60 -0.4(8) . . . . ?
C29 C20 C26 C19 179.3(5) . . . . ?
C29 C20 C26 C37 -0.4(7) . . . . ?
C29 C22 C45 C3 0.8(8) . . . . ?
C29 C22 C45 C32 -179.5(5) . . . . ?
C29 C22 C56 C69 178.8(5) . . . . ?
C29 C22 C56 S4 -3.6(9) . . . . ?
C29 C38 C51 C37 -0.2(8) . . . . ?
C29 C38 S4 C56 -2.2(11) . . . . ?
C30 C4 C8 C6 1.7(7) . . . . ?
C30 C4 C8 C14 -179.5(5) . . . . ?
C30 C5 C27 C6 5.9(7) . . . . ?
C30 C5 C27 C24 -171.0(5) . . . . ?
C30 C5 C65 C61 1.1(8) . . . . ?
C30 C5 C65 S2 174.2(7) . . . . ?
C30 C19 C26 C20 -2.0(8) . . . . ?
C30 C19 C26 C37 177.7(5) . . . . ?
C30 C19 C57 C61 0.3(8) . . . . ?
C30 C19 C57 S3 179.9(13) . . . . ?
C31 C15 C40 C10 -176.3(5) . . . . ?
C31 C54 C63 C50 178.0(5) . . . . ?
C31 C54 C63 C73 4.2(8) . . . . ?
C31 C72 C88 C73 3.7(10) . . . . ?
C31 C72 C88 C96 -171.2(6) . . . . ?
C32 C21 C64 C77 179.6(6) . . . . ?
C32 C58 C69 C56 -1.6(9) . . . . ?
C32 C58 C69 C95 175.2(6) . . . . ?
C33 C24 C27 C5 178.5(5) . . . . ?
C33 C24 C27 C6 1.7(8) . . . . ?
C33 C24 S2 C65 176.8(6) . . . . ?
C34 C50 C63 C54 -5.2(8) . . . . ?
C34 C50 C63 C73 168.5(5) . . . . ?
C34 C50 C74 C81 -2.6(8) . . . . ?
C34 C50 C74 S5 -173.1(12) . . . . ?
C35 C11 C23 C33 -178.4(5) . . . . ?
C35 C13 C14 C8 0.5(8) . . . . ?
C35 C13 C14 C25 -177.8(5) . . . . ?
C36 C55 C60 C49 177.4(5) . . . . ?
C36 C55 C60 C62 0.0(8) . . . . ?
C40 C10 C42 C9 -0.1(8) . . . . ?
C40 C10 C47 C93 153.4(5) . . . . ?
C40 C10 C47 C99 34.8(7) . . . . ?
C40 C10 C47 C101 -85.6(7) . . . . ?
C40 C15 C31 C54 178.9(5) . . . . ?
C40 C15 C31 C72 1.2(8) . . . . ?
C41 C12 C13 C14 -4.0(9) . . . . ?
C41 C12 C13 C35 176.2(5) . . . . ?
C41 C12 C79 C68 179.4(6) . . . . ?
C41 C17 C21 C32 -179.5(5) . . . . ?
C41 C17 C21 C64 -1.9(8) . . . . ?
C41 C17 C25 C3 -179.8(5) . . . . ?
C41 C17 C25 C14 0.4(8) . . . . ?
C41 C70 C77 C64 -0.3(10) . . . . ?
C41 C70 C77 C82 176.0(6) . . . . ?
C42 C10 C40 C15 -0.7(8) . . . . ?
C42 C10 C47 C93 -31.6(7) . . . . ?
C42 C10 C47 C99 -150.2(5) . . . . ?
C42 C10 C47 C101 89.4(7) . . . . ?
C43 C2 C9 C7 7.2(7) . . . . ?
C43 C2 C9 C42 -171.1(5) . . . . ?
C43 C2 C46 C48 0.9(8) . . . . ?
C43 C18 C44 C48 0.1(8) . . . . ?
C43 C18 C59 C52 -1.2(8) . . . . ?
C43 C18 C59 C91 -178.4(5) . . . . ?
C43 C36 C55 C52 0.4(8) . . . . ?
C43 C36 C55 C60 178.5(5) . . . . ?
C44 C18 C43 C2 1.6(8) . . . . ?
C44 C18 C43 C36 -175.3(5) . . . . ?
C44 C18 C59 C52 177.7(5) . . . . ?
C44 C18 C59 C91 0.5(9) . . . . ?
C44 C48 C71 C104 11.0(9) . . . . ?
C44 C48 C71 C111 132.5(6) . . . . ?
C44 C48 C71 C112 -109.6(7) . . . . ?
C45 C3 C25 C14 179.6(5) . . . . ?
C45 C3 C25 C17 -0.2(8) . . . . ?
C45 C22 C29 C20 0.5(8) . . . . ?
C45 C22 C29 C38 -179.1(5) . . . . ?
C45 C22 C56 C69 0.4(9) . . . . ?
C45 C22 C56 S4 178.0(8) . . . . ?
C45 C32 C58 C69 0.9(9) . . . . ?
C46 C2 C9 C7 -172.4(5) . . . . ?
C46 C2 C9 C42 9.3(8) . . . . ?
C46 C2 C43 C18 -2.1(8) . . . . ?
C46 C2 C43 C36 174.8(5) . . . . ?
C46 C48 C71 C104 -169.4(6) . . . . ?
C46 C48 C71 C111 -47.9(8) . . . . ?
C46 C48 C71 C112 69.9(8) . . . . ?
C47 C10 C40 C15 174.5(5) . . . . ?
C47 C10 C42 C9 -175.2(5) . . . . ?
C49 C1A C78 C34 5.6(8) . . . . ?
C49 C1A C78 C76 -174.9(5) . . . . ?
C49 C1A C87 C89 2.5(9) . . . . ?
C49 C1A C87 S1 174.7(8) . . . . ?
C49 C60 C62 C16 -176.9(5) . . . . ?
C49 C60 C62 C34 4.4(8) . . . . ?
C49 C66 C67 C52 -4.2(8) . . . . ?
C49 C66 C67 C86 172.7(6) . . . . ?
C49 C66 C90 C89 -2.0(9) . . . . ?
C50 C34 C62 C16 0.1(8) . . . . ?
C50 C34 C62 C60 178.8(5) . . . . ?
C50 C34 C78 C1A 176.2(5) . . . . ?
C50 C34 C78 C76 -3.3(8) . . . . ?
C50 C63 C73 C88 -173.0(6) . . . . ?
C50 C63 C73 S5 7.4(13) . . . . ?
C50 C74 C81 C76 -1.6(9) . . . . ?
C50 C74 S5 C73 -1.2(16) . . . . ?
C51 C37 S3 C57 179.4(7) . . . . ?
C51 C38 S4 C56 177.5(7) . . . . ?
C52 C55 C60 C49 -4.6(8) . . . . ?
C52 C55 C60 C62 178.0(5) . . . . ?
C52 C59 C91 C94 1.7(9) . . . . ?
C52 C67 C86 C94 -0.8(10) . . . . ?
C54 C16 C28 C7 -0.4(7) . . . . ?
C54 C16 C28 C36 -176.9(5) . . . . ?
C54 C16 C62 C34 -4.9(8) . . . . ?
C54 C16 C62 C60 176.4(5) . . . . ?
C54 C31 C72 C88 1.0(9) . . . . ?
C54 C63 C73 C88 0.7(9) . . . . ?
C54 C63 C73 S5 -178.9(12) . . . . ?
C55 C36 C43 C2 179.8(5) . . . . ?
C55 C36 C43 C18 -3.3(8) . . . . ?
C55 C52 C59 C18 -1.6(8) . . . . ?
C55 C52 C59 C91 175.7(5) . . . . ?
C55 C52 C67 C66 0.9(9) . . . . ?
C55 C52 C67 C86 -176.1(6) . . . . ?
C55 C60 C62 C16 0.5(8) . . . . ?
C55 C60 C62 C34 -178.2(5) . . . . ?
C56 C22 C29 C20 -177.8(5) . . . . ?
C56 C22 C29 C38 2.5(8) . . . . ?
C56 C22 C45 C3 179.2(5) . . . . ?
C56 C22 C45 C32 -1.2(8) . . . . ?
C56 C69 C95 C84 -126.4(6) . . . . ?
C56 C69 C95 C105 114.9(7) . . . . ?
C56 C69 C95 C110 -9.4(9) . . . . ?
C57 C19 C26 C20 178.3(5) . . . . ?
C57 C19 C26 C37 -2.0(8) . . . . ?
C57 C19 C30 C4 -177.7(5) . . . . ?
C57 C19 C30 C5 1.7(8) . . . . ?
C57 C61 C65 C5 0.9(8) . . . . ?
C57 C61 C65 S2 -167.7(10) . . . . ?
C58 C32 C45 C3 -179.8(5) . . . . ?
C58 C32 C45 C22 0.5(8) . . . . ?
C58 C69 C95 C84 56.8(8) . . . . ?
C58 C69 C95 C105 -61.8(8) . . . . ?
C58 C69 C95 C110 173.8(6) . . . . ?
C1A C49 C60 C55 -178.9(5) . . . . ?
C1A C49 C60 C62 -1.6(8) . . . . ?
C1A C49 C66 C67 -176.7(5) . . . . ?
C1A C49 C66 C90 4.1(8) . . . . ?
C1A C87 C89 C90 -0.3(10) . . . . ?
C1A C87 S1 C76 4.6(11) . . . . ?
C59 C18 C43 C2 -179.4(5) . . . . ?
C59 C18 C43 C36 3.6(8) . . . . ?
C59 C18 C44 C48 -178.8(5) . . . . ?
C59 C52 C55 C36 2.0(8) . . . . ?
C59 C52 C55 C60 -176.0(5) . . . . ?
C59 C52 C67 C66 -179.5(5) . . . . ?
C59 C52 C67 C86 3.4(9) . . . . ?
C59 C91 C94 C86 0.8(10) . . . . ?
C59 C91 C94 C102 -178.4(6) . . . . ?
C60 C49 C1A C78 -3.4(8) . . . . ?
C60 C49 C1A C87 175.8(5) . . . . ?
C60 C49 C66 C67 3.2(8) . . . . ?
C60 C49 C66 C90 -176.1(5) . . . . ?
C61 C57 S3 C37 -178.7(7) . . . . ?
C61 C65 S2 C24 171.7(7) . . . . ?
C62 C16 C28 C7 176.5(5) . . . . ?
C62 C16 C28 C36 0.0(8) . . . . ?
C62 C16 C54 C31 -173.0(5) . . . . ?
C62 C16 C54 C63 4.6(8) . . . . ?
C62 C34 C50 C63 5.0(8) . . . . ?
C62 C34 C50 C74 -176.0(5) . . . . ?
C62 C34 C78 C1A -2.7(8) . . . . ?
C62 C34 C78 C76 177.8(5) . . . . ?
C63 C50 C74 C81 176.4(5) . . . . ?
C63 C50 C74 S5 5.9(13) . . . . ?
C63 C73 C88 C72 -4.6(9) . . . . ?
C63 C73 C88 C96 170.2(6) . . . . ?
C63 C73 S5 C74 -3.3(16) . . . . ?
C64 C21 C32 C45 -178.8(5) . . . . ?
C64 C21 C32 C58 2.3(9) . . . . ?
C64 C77 C82 C85 -3.3(9) . . . . ?
C64 C77 C82 C92 -122.5(7) . . . . ?
C64 C77 C82 C98 116.4(7) . . . . ?
C65 C5 C27 C6 -174.8(5) . . . . ?
C65 C5 C27 C24 8.4(8) . . . . ?
C65 C5 C30 C4 177.0(5) . . . . ?
C65 C5 C30 C19 -2.4(7) . . . . ?
C66 C49 C1A C78 176.4(5) . . . . ?
C66 C49 C1A C87 -4.4(8) . . . . ?
C66 C49 C60 C55 1.2(8) . . . . ?
C66 C49 C60 C62 178.6(5) . . . . ?
C66 C67 C86 C94 -177.8(6) . . . . ?
C67 C52 C55 C36 -178.5(5) . . . . ?
C67 C52 C55 C60 3.5(8) . . . . ?
C67 C52 C59 C18 178.8(5) . . . . ?
C67 C52 C59 C91 -3.8(8) . . . . ?
C67 C66 C90 C89 178.8(6) . . . . ?
C67 C86 C94 C91 -1.3(10) . . . . ?
C67 C86 C94 C102 177.9(7) . . . . ?
C69 C56 S4 C38 -179.8(7) . . . . ?
C70 C77 C82 C85 -179.3(6) . . . . ?
C70 C77 C82 C92 61.5(8) . . . . ?
C70 C77 C82 C98 -59.6(9) . . . . ?
C72 C31 C54 C16 172.6(5) . . . . ?
C72 C31 C54 C63 -5.0(8) . . . . ?
C72 C88 C96 C106 68.3(8) . . . . ?
C72 C88 C96 C108 -50.1(9) . . . . ?
C72 C88 C96 C115 -176.1(7) . . . . ?
C73 C88 C96 C106 -106.2(8) . . . . ?
C73 C88 C96 C108 135.4(7) . . . . ?
C73 C88 C96 C115 9.3(10) . . . . ?
C74 C50 C63 C54 175.8(5) . . . . ?
C74 C50 C63 C73 -10.4(8) . . . . ?
C75 C68 C79 C12 3.7(11) . . . . ?
C75 C68 C83 C100 60.7(9) . . . . ?
C75 C68 C83 C103 -60.1(9) . . . . ?
C75 C68 C83 C107 -177.8(7) . . . . ?
C78 C34 C50 C63 -174.0(5) . . . . ?
C78 C34 C50 C74 5.0(8) . . . . ?
C78 C34 C62 C16 179.1(5) . . . . ?
C78 C34 C62 C60 -2.2(8) . . . . ?
C78 C1A C87 C89 -178.3(6) . . . . ?
C78 C1A C87 S1 -6.1(9) . . . . ?
C78 C76 C81 C74 3.5(9) . . . . ?
C78 C76 S1 C87 -2.1(11) . . . . ?
C79 C12 C13 C14 176.7(6) . . . . ?
C79 C12 C13 C35 -3.0(9) . . . . ?
C79 C12 C41 C17 -177.0(6) . . . . ?
C79 C12 C41 C70 0.2(9) . . . . ?
C79 C68 C75 C35 -1.6(11) . . . . ?
C79 C68 C83 C100 -118.6(8) . . . . ?
C79 C68 C83 C103 120.6(7) . . . . ?
C79 C68 C83 C107 2.9(11) . . . . ?
C81 C74 S5 C73 -168.5(7) . . . . ?
C81 C76 C78 C34 -1.1(9) . . . . ?
C81 C76 C78 C1A 179.4(5) . . . . ?
C81 C76 S1 C87 176.9(7) . . . . ?
C83 C68 C75 C35 179.1(7) . . . . ?
C83 C68 C79 C12 -177.1(7) . . . . ?
C86 C94 C102 C109 121.9(7) . . . . ?
C86 C94 C102 C113 -118.6(8) . . . . ?
C86 C94 C102 C114 2.7(11) . . . . ?
C87 C1A C78 C34 -173.6(5) . . . . ?
C87 C1A C78 C76 5.9(9) . . . . ?
C87 C89 C90 C66 0.0(10) . . . . ?
C88 C73 S5 C74 177.2(7) . . . . ?
C89 C87 S1 C76 173.5(8) . . . . ?
C90 C66 C67 C52 175.0(6) . . . . ?
C90 C66 C67 C86 -8.1(9) . . . . ?
C91 C94 C102 C109 -58.9(8) . . . . ?
C91 C94 C102 C113 60.6(9) . . . . ?
C91 C94 C102 C114 -178.1(7) . . . . ?
S1 C76 C78 C34 178.2(8) . . . . ?
S1 C76 C78 C1A -1.3(9) . . . . ?
S1 C76 C81 C74 -175.3(12) . . . . ?
S1 C87 C89 C90 -167.4(13) . . . . ?
S2 C24 C27 C5 -5.6(8) . . . . ?
S2 C24 C27 C6 177.6(7) . . . . ?
S2 C24 C33 C23 -172.1(9) . . . . ?
S2 C24 C33 C53 12.2(12) . . . . ?
S4 C38 C51 C37 -179.8(13) . . . . ?
S4 C56 C69 C58 -175.4(12) . . . . ?
S4 C56 C69 C95 7.8(16) . . . . ?
S3 C37 C51 C38 177(2) . . . . ?
S3 C57 C61 C65 179(2) . . . . ?
S5 C73 C88 C72 174.8(18) . . . . ?
S5 C73 C88 C96 -10(2) . . . . ?
S5 C74 C81 C76 163.5(18) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.002 0.000 -0.002 1124 312 ' '
2 -0.013 0.500 0.487 1124 311 ' '
3 0.222 0.240 0.726 7 0 ' '
4 0.222 0.260 0.226 7 0 ' '
5 0.778 0.740 0.774 7 0 ' '
6 0.778 0.760 0.274 7 0 ' '

