# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

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

data_a
_audit_block_doi                 10.5517/ccdc.csd.cc2cznlm
_database_code_depnum_ccdc_archive 'CCDC 2204211'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/chem.202203238 2023
loop_
_audit_author_name
_audit_author_address
'Weinan Chen'
;Shanghai Jiao Tong University
China
;
_audit_update_record             
;
2022-09-01 deposited with the CCDC.	2023-11-22 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         'C62 H80 S2 [+ solvent]'
_chemical_formula_sum            'C62 H80 S2'
_chemical_formula_weight         889.38

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'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   53.3488(8)
_cell_length_b                   53.3488(8)
_cell_length_c                   5.0913(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     12549(3)
_cell_formula_units_Z            9
_cell_measurement_temperature    194(2)
_cell_measurement_reflns_used    9949
_cell_measurement_theta_min      3.31
_cell_measurement_theta_max      64.91

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_F_000             4356
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.116
_shelx_estimated_absorpt_T_min   0.824
_shelx_estimated_absorpt_T_max   0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6410
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      194(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49757
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_av_R_equivalents  0.0907
_diffrn_reflns_limit_h_min       -62
_diffrn_reflns_limit_h_max       62
_diffrn_reflns_limit_k_min       -62
_diffrn_reflns_limit_k_max       62
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         6.638
_diffrn_reflns_theta_max         65.067
_diffrn_reflns_theta_full        65.067
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4717
_reflns_number_gt                3703
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0712P)²+33.6721P] 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_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4717
_refine_ls_number_parameters     291
_refine_ls_number_restraints     640
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.1850
_refine_ls_wR_factor_gt          0.1757
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_restrained_S_all      1.226
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.49943(6) 0.51062(6) 0.0751(5) 0.0345(6) Uani 1 1 d . U . . .
S1 S 0.47552(2) 0.45273(2) -0.02872(14) 0.0383(2) Uani 1 1 d . . . . .
C2 C 0.47829(6) 0.50585(6) 0.2791(6) 0.0356(6) Uani 1 1 d . U . . .
C3 C 0.45651(6) 0.47856(6) 0.3413(6) 0.0347(6) Uani 1 1 d . U . . .
C5 C 0.43034(6) 0.42783(6) 0.3134(6) 0.0359(6) Uani 1 1 d . U . . .
C4 C 0.45328(6) 0.45255(6) 0.2160(6) 0.0355(6) Uani 1 1 d . U . . .
C6 C 0.41730(6) 0.43704(6) 0.5161(6) 0.0357(6) Uani 1 1 d . U . . .
C7 C 0.43281(6) 0.46771(6) 0.5328(6) 0.0364(6) Uani 1 1 d . U . . .
C9 C 0.40181(7) 0.46655(7) 0.8823(6) 0.0422(7) Uani 1 1 d . U . . .
H9 H 0.396817 0.476534 1.007449 0.051 Uiso 1 1 calc R U . . .
C8 C 0.42421(7) 0.48190(7) 0.7146(6) 0.0407(7) Uani 1 1 d . U . . .
H8 H 0.434197 0.502454 0.720108 0.049 Uiso 1 1 calc DR U . . .
C10 C 0.38570(6) 0.43575(7) 0.8733(6) 0.0389(7) Uani 1 1 d . U . . .
C11 C 0.39308(6) 0.42054(6) 0.6859(6) 0.0369(6) Uani 1 1 d . U . . .
C12 C 0.37610(7) 0.38998(7) 0.6843(6) 0.0422(7) Uani 1 1 d . U . . .
H12 H 0.380563 0.379303 0.562322 0.051 Uiso 1 1 calc DR U . . .
C13 C 0.35351(7) 0.37545(7) 0.8529(6) 0.0456(7) Uani 1 1 d . U . . .
H13 H 0.342336 0.354931 0.844655 0.055 Uiso 1 1 calc R U . . .
C14 C 0.34661(7) 0.39045(7) 1.0382(7) 0.0468(7) Uani 1 1 d . U . . .
H14 H 0.331014 0.380140 1.157007 0.056 Uiso 1 1 calc R U . . .
C15 C 0.36237(7) 0.41991(7) 1.0473(6) 0.0446(7) Uani 1 1 d . U . . .
H15 H 0.357578 0.429993 1.173182 0.054 Uiso 1 1 calc R U . . .
C16 C 0.42366(6) 0.39863(6) 0.2163(6) 0.0384(7) Uani 1 1 d . U . . .
H16A H 0.427631 0.399853 0.025411 0.046 Uiso 1 1 calc R U . . .
H16B H 0.402782 0.384821 0.242332 0.046 Uiso 1 1 calc DR U . . .
C31 C 0.4282(2) 0.6634(2) 0.071(2) 0.205(4) Uani 1 1 d . U . . .
H31A H 0.424570 0.676333 0.181147 0.308 Uiso 1 1 calc R U . . .
H31B H 0.409704 0.646519 0.021128 0.308 Uiso 1 1 calc R U . . .
H31C H 0.438695 0.673746 -0.087463 0.308 Uiso 1 1 calc R U . . .
C17 C 0.44115(7) 0.38692(7) 0.3544(6) 0.0438(7) Uani 1 1 d . U . . .
H17A H 0.461661 0.402477 0.363914 0.053 Uiso 1 1 calc R U . . .
H17B H 0.433941 0.381436 0.536395 0.053 Uiso 1 1 calc R U . . .
C18 C 0.43945(8) 0.36079(7) 0.2163(7) 0.0462(7) Uani 1 1 d . U . . .
H18A H 0.419341 0.344412 0.226678 0.055 Uiso 1 1 calc R U . . .
H18B H 0.444291 0.365492 0.028383 0.055 Uiso 1 1 calc R U . . .
C19 C 0.45978(8) 0.35149(8) 0.3342(7) 0.0538(8) Uani 1 1 d . U . . .
H19A H 0.479810 0.368054 0.326588 0.065 Uiso 1 1 calc R U . . .
H19B H 0.454725 0.346616 0.521513 0.065 Uiso 1 1 calc R U . . .
C20 C 0.45893(8) 0.32574(8) 0.1983(7) 0.0545(8) Uani 1 1 d . U . . .
H20A H 0.438780 0.309366 0.199876 0.065 Uiso 1 1 calc R U . . .
H20B H 0.464767 0.330856 0.012638 0.065 Uiso 1 1 calc R U . . .
C21 C 0.47838(9) 0.31604(9) 0.3238(8) 0.0637(10) Uani 1 1 d . U . . .
H21A H 0.498629 0.332180 0.314636 0.076 Uiso 1 1 calc R U . . .
H21B H 0.473170 0.311931 0.511760 0.076 Uiso 1 1 calc R U . . .
C22 C 0.47684(10) 0.28954(9) 0.1996(9) 0.0725(11) Uani 1 1 d . U . . .
H22A H 0.482597 0.293718 0.012831 0.087 Uiso 1 1 calc R U . . .
H22B H 0.456572 0.273411 0.205397 0.087 Uiso 1 1 calc R U . . .
C23 C 0.49620(14) 0.28005(12) 0.3353(12) 0.1068(18) Uani 1 1 d . U . . .
H23A H 0.492859 0.261776 0.258689 0.160 Uiso 1 1 calc R U . . .
H23B H 0.491661 0.277332 0.523317 0.160 Uiso 1 1 calc R U . . .
H23C H 0.516528 0.294928 0.311299 0.160 Uiso 1 1 calc R U . . .
C24 C 0.48042(7) 0.53213(6) 0.4094(6) 0.0401(7) Uani 1 1 d . U . . .
H24A H 0.500998 0.547468 0.420732 0.048 Uiso 1 1 calc R U . . .
H24B H 0.472686 0.527118 0.590341 0.048 Uiso 1 1 calc DR U . . .
C25 C 0.46340(7) 0.54363(7) 0.2557(7) 0.0457(7) Uani 1 1 d . U . . .
H25A H 0.468485 0.544898 0.067296 0.055 Uiso 1 1 calc R U . . .
H25B H 0.442443 0.529640 0.272795 0.055 Uiso 1 1 calc R U . . .
C26 C 0.46922(9) 0.57303(8) 0.3481(8) 0.0577(9) Uani 1 1 d . U . . .
H26A H 0.490313 0.586765 0.340578 0.069 Uiso 1 1 calc R U . . .
H26B H 0.463091 0.571503 0.533749 0.069 Uiso 1 1 calc R U . . .
C27 C 0.45375(10) 0.58506(9) 0.1872(9) 0.0666(10) Uani 1 1 d . U . . .
H27A H 0.460011 0.586597 0.001951 0.080 Uiso 1 1 calc R U . . .
H27B H 0.432704 0.571110 0.193334 0.080 Uiso 1 1 calc R U . . .
C28 C 0.45886(12) 0.61423(10) 0.2752(11) 0.0834(12) Uani 1 1 d . U . . .
H28A H 0.479723 0.628513 0.256531 0.100 Uiso 1 1 calc R U . . .
H28B H 0.453948 0.613088 0.463980 0.100 Uiso 1 1 calc R U . . .
C29 C 0.44170(15) 0.62516(13) 0.1259(13) 0.1101(16) Uani 1 1 d . U . . .
H29A H 0.447229 0.627148 -0.061840 0.132 Uiso 1 1 calc R U . . .
H29B H 0.420879 0.610546 0.138318 0.132 Uiso 1 1 calc R U . . .
C30 C 0.44605(18) 0.65359(14) 0.2223(16) 0.138(2) Uani 1 1 d . U . . .
H30A H 0.466772 0.668418 0.206428 0.166 Uiso 1 1 calc R U . . .
H30B H 0.440749 0.651809 0.410474 0.166 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
C1 C1 1.393(6) 10_665 ?
C1 C2 1.459(4) . ?
C1 S1 1.747(3) 10_665 ?
S1 C4 1.717(3) . ?
C2 C3 1.370(4) . ?
C2 C24 1.503(4) . ?
C3 C4 1.457(4) . ?
C3 C7 1.467(4) . ?
C5 C4 1.367(4) . ?
C5 C6 1.460(4) . ?
C5 C16 1.498(4) . ?
C6 C7 1.419(4) . ?
C6 C11 1.433(4) . ?
C7 C8 1.410(4) . ?
C9 C8 1.360(4) . ?
C9 C10 1.424(4) . ?
C9 H9 0.9500 . ?
C8 H8 0.9500 . ?
C10 C15 1.413(4) . ?
C10 C11 1.429(4) . ?
C11 C12 1.415(4) . ?
C12 C13 1.362(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.401(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.363(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.529(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C31 C30 1.508(10) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C17 C18 1.523(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.523(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.518(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.513(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.513(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.524(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.539(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.513(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.515(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.508(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.513(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.498(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 C1 C2 126.4(3) 10_665 . ?
C1 C1 S1 121.1(3) 10_665 10_665 ?
C2 C1 S1 112.5(2) . 10_665 ?
C4 S1 C1 104.12(14) . 10_665 ?
C3 C2 C1 121.4(3) . . ?
C3 C2 C24 121.1(3) . . ?
C1 C2 C24 117.4(3) . . ?
C2 C3 C4 123.0(3) . . ?
C2 C3 C7 132.7(3) . . ?
C4 C3 C7 104.3(2) . . ?
C4 C5 C6 106.2(3) . . ?
C4 C5 C16 121.1(3) . . ?
C6 C5 C16 132.7(3) . . ?
C5 C4 C3 112.5(3) . . ?
C5 C4 S1 123.5(2) . . ?
C3 C4 S1 124.1(2) . . ?
C7 C6 C11 119.9(3) . . ?
C7 C6 C5 109.2(3) . . ?
C11 C6 C5 130.9(3) . . ?
C8 C7 C6 120.0(3) . . ?
C8 C7 C3 132.2(3) . . ?
C6 C7 C3 107.8(2) . . ?
C8 C9 C10 121.1(3) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C9 C8 C7 120.8(3) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C15 C10 C9 120.8(3) . . ?
C15 C10 C11 119.3(3) . . ?
C9 C10 C11 119.9(3) . . ?
C12 C11 C10 117.3(3) . . ?
C12 C11 C6 124.4(3) . . ?
C10 C11 C6 118.3(3) . . ?
C13 C12 C11 121.8(3) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C12 C13 C14 120.7(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C15 C14 C13 119.7(3) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C10 121.3(3) . . ?
C14 C15 H15 119.4 . . ?
C10 C15 H15 119.4 . . ?
C5 C16 C17 113.4(2) . . ?
C5 C16 H16A 108.9 . . ?
C17 C16 H16A 108.9 . . ?
C5 C16 H16B 108.9 . . ?
C17 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C18 C17 C16 113.1(3) . . ?
C18 C17 H17A 109.0 . . ?
C16 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
C16 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C19 C18 C17 113.0(3) . . ?
C19 C18 H18A 109.0 . . ?
C17 C18 H18A 109.0 . . ?
C19 C18 H18B 109.0 . . ?
C17 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C20 C19 C18 114.3(3) . . ?
C20 C19 H19A 108.7 . . ?
C18 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
C18 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C21 C20 C19 113.7(3) . . ?
C21 C20 H20A 108.8 . . ?
C19 C20 H20A 108.8 . . ?
C21 C20 H20B 108.8 . . ?
C19 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C22 C21 C20 114.6(3) . . ?
C22 C21 H21A 108.6 . . ?
C20 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
C20 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
C21 C22 C23 113.1(4) . . ?
C21 C22 H22A 109.0 . . ?
C23 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
C23 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C2 C24 C25 111.3(2) . . ?
C2 C24 H24A 109.4 . . ?
C25 C24 H24A 109.4 . . ?
C2 C24 H24B 109.4 . . ?
C25 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C26 C25 C24 113.5(3) . . ?
C26 C25 H25A 108.9 . . ?
C24 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
C24 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C25 C26 C27 113.4(3) . . ?
C25 C26 H26A 108.9 . . ?
C27 C26 H26A 108.9 . . ?
C25 C26 H26B 108.9 . . ?
C27 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C28 C27 C26 114.9(4) . . ?
C28 C27 H27A 108.5 . . ?
C26 C27 H27A 108.5 . . ?
C28 C27 H27B 108.5 . . ?
C26 C27 H27B 108.5 . . ?
H27A C27 H27B 107.5 . . ?
C27 C28 C29 114.6(4) . . ?
C27 C28 H28A 108.6 . . ?
C29 C28 H28A 108.6 . . ?
C27 C28 H28B 108.6 . . ?
C29 C28 H28B 108.6 . . ?
H28A C28 H28B 107.6 . . ?
C30 C29 C28 114.1(5) . . ?
C30 C29 H29A 108.7 . . ?
C28 C29 H29A 108.7 . . ?
C30 C29 H29B 108.7 . . ?
C28 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
C29 C30 C31 112.3(7) . . ?
C29 C30 H30A 109.1 . . ?
C31 C30 H30A 109.1 . . ?
C29 C30 H30B 109.1 . . ?
C31 C30 H30B 109.1 . . ?
H30A C30 H30B 107.9 . . ?

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 C1 C2 C3 -0.5(5) 10_665 . . . ?
S1 C1 C2 C3 178.8(2) 10_665 . . . ?
C1 C1 C2 C24 -177.6(4) 10_665 . . . ?
S1 C1 C2 C24 1.8(3) 10_665 . . . ?
C1 C2 C3 C4 1.7(4) . . . . ?
C24 C2 C3 C4 178.7(3) . . . . ?
C1 C2 C3 C7 -179.8(3) . . . . ?
C24 C2 C3 C7 -2.9(5) . . . . ?
C6 C5 C4 C3 -0.5(3) . . . . ?
C16 C5 C4 C3 -178.4(3) . . . . ?
C6 C5 C4 S1 179.9(2) . . . . ?
C16 C5 C4 S1 2.1(4) . . . . ?
C2 C3 C4 C5 178.8(3) . . . . ?
C7 C3 C4 C5 0.0(3) . . . . ?
C2 C3 C4 S1 -1.7(4) . . . . ?
C7 C3 C4 S1 179.5(2) . . . . ?
C1 S1 C4 C5 179.9(3) 10_665 . . . ?
C1 S1 C4 C3 0.4(3) 10_665 . . . ?
C4 C5 C6 C7 0.9(3) . . . . ?
C16 C5 C6 C7 178.3(3) . . . . ?
C4 C5 C6 C11 -178.9(3) . . . . ?
C16 C5 C6 C11 -1.4(5) . . . . ?
C11 C6 C7 C8 -0.6(4) . . . . ?
C5 C6 C7 C8 179.7(3) . . . . ?
C11 C6 C7 C3 178.9(3) . . . . ?
C5 C6 C7 C3 -0.9(3) . . . . ?
C2 C3 C7 C8 1.3(6) . . . . ?
C4 C3 C7 C8 179.9(3) . . . . ?
C2 C3 C7 C6 -178.1(3) . . . . ?
C4 C3 C7 C6 0.5(3) . . . . ?
C10 C9 C8 C7 -2.2(5) . . . . ?
C6 C7 C8 C9 2.5(4) . . . . ?
C3 C7 C8 C9 -176.8(3) . . . . ?
C8 C9 C10 C15 -179.8(3) . . . . ?
C8 C9 C10 C11 0.1(5) . . . . ?
C15 C10 C11 C12 0.6(4) . . . . ?
C9 C10 C11 C12 -179.3(3) . . . . ?
C15 C10 C11 C6 -178.4(3) . . . . ?
C9 C10 C11 C6 1.7(4) . . . . ?
C7 C6 C11 C12 179.6(3) . . . . ?
C5 C6 C11 C12 -0.7(5) . . . . ?
C7 C6 C11 C10 -1.5(4) . . . . ?
C5 C6 C11 C10 178.3(3) . . . . ?
C10 C11 C12 C13 0.2(5) . . . . ?
C6 C11 C12 C13 179.2(3) . . . . ?
C11 C12 C13 C14 -1.1(5) . . . . ?
C12 C13 C14 C15 1.0(5) . . . . ?
C13 C14 C15 C10 -0.1(5) . . . . ?
C9 C10 C15 C14 179.2(3) . . . . ?
C11 C10 C15 C14 -0.7(5) . . . . ?
C4 C5 C16 C17 84.2(4) . . . . ?
C6 C5 C16 C17 -92.9(4) . . . . ?
C5 C16 C17 C18 -167.1(3) . . . . ?
C16 C17 C18 C19 172.9(3) . . . . ?
C17 C18 C19 C20 -179.1(3) . . . . ?
C18 C19 C20 C21 -177.8(3) . . . . ?
C19 C20 C21 C22 177.3(4) . . . . ?
C20 C21 C22 C23 -178.7(4) . . . . ?
C3 C2 C24 C25 -89.8(3) . . . . ?
C1 C2 C24 C25 87.2(3) . . . . ?
C2 C24 C25 C26 -169.3(3) . . . . ?
C24 C25 C26 C27 176.8(3) . . . . ?
C25 C26 C27 C28 179.5(4) . . . . ?
C26 C27 C28 C29 -175.9(5) . . . . ?
C27 C28 C29 C30 177.6(6) . . . . ?
C28 C29 C30 C31 -179.1(7) . . . . ?

_refine_diff_density_max         0.409
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.053




####################################################################### 
# 
# 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_a_a
_database_code_depnum_ccdc_archive 'CCDC 2294527'
loop_
_audit_author_name
_audit_author_address
'Weinan Chen'
;Fudan University
China
;
_audit_update_record             
;
2023-09-12 deposited with the CCDC.	2023-11-22 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         'C46 H48 Se2'
_chemical_formula_sum            'C46 H48 Se2'
_chemical_formula_weight         758.76

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'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   20.4997(5)
_cell_length_b                   4.73730(10)
_cell_length_c                   37.0859(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.4790(10)
_cell_angle_gamma                90
_cell_volume                     3601.41(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9892
_cell_measurement_theta_min      4.77
_cell_measurement_theta_max      68.27

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_F_000             1568
_exptl_transmission_factor_min   0.7175
_exptl_transmission_factor_max   0.7531
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    2.795
_shelx_estimated_absorpt_T_min   0.605
_shelx_estimated_absorpt_T_max   0.663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20698
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         4.770
_diffrn_reflns_theta_max         68.399
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             3280
_reflns_number_gt                3103
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0345P)²+3.4820P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3280
_refine_ls_number_parameters     218
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0240
_refine_ls_wR_factor_ref         0.0660
_refine_ls_wR_factor_gt          0.0649
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.004
_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
Se1 Se 0.22741(2) 0.42494(4) 0.54579(2) 0.02456(8) Uani 1 1 d . . . . .
C1 C 0.27710(8) 0.8167(3) 0.49337(4) 0.0227(3) Uani 1 1 d . . . . .
C2 C 0.34293(8) 0.7805(3) 0.50627(4) 0.0244(3) Uani 1 1 d . . . . .
H2 H 0.376079 0.889461 0.495163 0.029 Uiso 1 1 calc R U . . .
C4 C 0.31768(8) 0.4183(3) 0.55338(4) 0.0232(3) Uani 1 1 d . . . . .
C3 C 0.36105(8) 0.6028(3) 0.53305(4) 0.0229(3) Uani 1 1 d . . . . .
C7 C 0.47829(8) 0.2536(4) 0.59372(4) 0.0240(3) Uani 1 1 d . . . . .
C6 C 0.42081(8) 0.3447(3) 0.57502(4) 0.0229(3) Uani 1 1 d . . . . .
C5 C 0.35154(7) 0.2623(3) 0.57808(4) 0.0225(3) Uani 1 1 d . . . . .
C9 C 0.53705(10) -0.0313(4) 0.63781(5) 0.0356(4) Uani 1 1 d . . . . .
H9 H 0.536539 -0.166776 0.656698 0.043 Uiso 1 1 calc R U . . .
C8 C 0.47953(9) 0.0529(4) 0.62198(5) 0.0302(4) Uani 1 1 d . . . . .
H8 H 0.439639 -0.025236 0.630177 0.036 Uiso 1 1 calc R U . . .
C10 C 0.59673(10) 0.0817(4) 0.62625(5) 0.0360(4) Uani 1 1 d . . . . .
H10 H 0.636451 0.019618 0.636980 0.043 Uiso 1 1 calc R U . . .
C11 C 0.59769(8) 0.2805(4) 0.59962(5) 0.0319(4) Uani 1 1 d . . . . .
H11 H 0.638219 0.358662 0.592406 0.038 Uiso 1 1 calc R U . . .
C12 C 0.53937(8) 0.3727(4) 0.58251(4) 0.0259(3) Uani 1 1 d . . . . .
C13 C 0.54179(9) 0.5786(4) 0.55482(5) 0.0291(4) Uani 1 1 d . . . . .
H13 H 0.582653 0.655996 0.548054 0.035 Uiso 1 1 calc R U . . .
C14 C 0.48607(8) 0.6674(4) 0.53769(5) 0.0282(3) Uani 1 1 d . . . . .
H14 H 0.487948 0.806738 0.519310 0.034 Uiso 1 1 calc R U . . .
C15 C 0.42600(8) 0.5491(3) 0.54774(4) 0.0242(3) Uani 1 1 d . . . . .
C16 C 0.31929(8) 0.0579(3) 0.60319(4) 0.0239(3) Uani 1 1 d . . . . .
H16A H 0.349930 -0.098370 0.608532 0.029 Uiso 1 1 calc R U . . .
H16B H 0.280514 -0.023703 0.590986 0.029 Uiso 1 1 calc R U . . .
C17 C 0.29806(8) 0.1936(4) 0.63882(4) 0.0270(3) Uani 1 1 d . . . . .
H17A H 0.337410 0.245064 0.653020 0.032 Uiso 1 1 calc R U . . .
H17B H 0.273803 0.369617 0.633463 0.032 Uiso 1 1 calc R U . . .
C18 C 0.25535(9) 0.0010(4) 0.66139(4) 0.0280(3) Uani 1 1 d . . . . .
H18A H 0.282029 -0.159694 0.670103 0.034 Uiso 1 1 calc R U . . .
H18B H 0.220142 -0.076315 0.645856 0.034 Uiso 1 1 calc R U . . .
C19 C 0.22463(9) 0.1468(4) 0.69377(4) 0.0289(4) Uani 1 1 d . . . . .
H19A H 0.259772 0.207080 0.710549 0.035 Uiso 1 1 calc R U . . .
H19B H 0.201633 0.318643 0.685340 0.035 Uiso 1 1 calc R U . . .
C20 C 0.17677(9) -0.0376(4) 0.71417(5) 0.0311(4) Uani 1 1 d . . . . .
H20A H 0.200582 -0.201536 0.724337 0.037 Uiso 1 1 calc R U . . .
H20B H 0.143689 -0.110862 0.696968 0.037 Uiso 1 1 calc R U . . .
C21 C 0.14198(9) 0.1151(4) 0.74466(5) 0.0339(4) Uani 1 1 d . . . . .
H21A H 0.175087 0.192646 0.761535 0.041 Uiso 1 1 calc R U . . .
H21B H 0.117210 0.276024 0.734414 0.041 Uiso 1 1 calc R U . . .
C22 C 0.09545(10) -0.0715(4) 0.76563(5) 0.0387(5) Uani 1 1 d . . . . .
H22A H 0.120395 -0.228809 0.776636 0.046 Uiso 1 1 calc R U . . .
H22B H 0.063120 -0.154015 0.748687 0.046 Uiso 1 1 calc R U . . .
C23 C 0.05950(12) 0.0861(5) 0.79514(6) 0.0525(6) Uani 1 1 d . . . . .
H23A H 0.033057 0.236794 0.784335 0.079 Uiso 1 1 calc R U . . .
H23B H 0.091182 0.168336 0.812053 0.079 Uiso 1 1 calc R U . . .
H23C H 0.031088 -0.045312 0.808040 0.079 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 C4 1.8697(17) . ?
Se1 C1 1.9010(16) 7_566 ?
C1 C1 1.373(3) 7_566 ?
C1 C2 1.438(2) . ?
C2 C3 1.352(2) . ?
C4 C5 1.363(2) . ?
C4 C3 1.461(2) . ?
C3 C15 1.457(2) . ?
C7 C8 1.415(2) . ?
C7 C6 1.429(2) . ?
C7 C12 1.438(2) . ?
C6 C15 1.405(2) . ?
C6 C5 1.478(2) . ?
C5 C16 1.500(2) . ?
C9 C8 1.372(3) . ?
C9 C10 1.406(3) . ?
C10 C11 1.365(3) . ?
C11 C12 1.418(2) . ?
C12 C13 1.418(2) . ?
C13 C14 1.369(2) . ?
C14 C15 1.406(2) . ?
C16 C17 1.536(2) . ?
C17 C18 1.521(2) . ?
C18 C19 1.526(2) . ?
C19 C20 1.520(2) . ?
C20 C21 1.525(2) . ?
C21 C22 1.519(3) . ?
C22 C23 1.520(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 Se1 C1 99.65(7) . 7_566 ?
C1 C1 C2 125.87(18) 7_566 . ?
C1 C1 Se1 122.39(16) 7_566 7_566 ?
C2 C1 Se1 111.74(11) . 7_566 ?
C3 C2 C1 124.75(15) . . ?
C5 C4 C3 111.28(15) . . ?
C5 C4 Se1 127.46(12) . . ?
C3 C4 Se1 121.20(12) . . ?
C2 C3 C15 128.92(15) . . ?
C2 C3 C4 125.96(15) . . ?
C15 C3 C4 105.11(14) . . ?
C8 C7 C6 124.89(15) . . ?
C8 C7 C12 117.86(15) . . ?
C6 C7 C12 117.23(15) . . ?
C15 C6 C7 119.38(14) . . ?
C15 C6 C5 108.42(14) . . ?
C7 C6 C5 132.20(15) . . ?
C4 C5 C6 106.81(14) . . ?
C4 C5 C16 122.86(14) . . ?
C6 C5 C16 130.30(14) . . ?
C8 C9 C10 120.37(18) . . ?
C9 C8 C7 121.50(17) . . ?
C11 C10 C9 120.09(17) . . ?
C10 C11 C12 121.27(17) . . ?
C13 C12 C11 120.10(16) . . ?
C13 C12 C7 121.02(15) . . ?
C11 C12 C7 118.88(16) . . ?
C14 C13 C12 120.90(16) . . ?
C13 C14 C15 118.95(16) . . ?
C6 C15 C14 122.49(15) . . ?
C6 C15 C3 108.37(14) . . ?
C14 C15 C3 129.14(15) . . ?
C5 C16 C17 113.16(13) . . ?
C18 C17 C16 113.02(14) . . ?
C17 C18 C19 113.88(15) . . ?
C20 C19 C18 113.81(15) . . ?
C19 C20 C21 113.84(15) . . ?
C22 C21 C20 113.77(16) . . ?
C21 C22 C23 113.14(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 C1 C2 C3 1.7(3) 7_566 . . . ?
Se1 C1 C2 C3 -177.70(13) 7_566 . . . ?
C1 Se1 C4 C5 -178.44(14) 7_566 . . . ?
C1 Se1 C4 C3 4.64(14) 7_566 . . . ?
C1 C2 C3 C15 179.34(15) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C5 C4 C3 C2 178.91(16) . . . . ?
Se1 C4 C3 C2 -3.7(2) . . . . ?
C5 C4 C3 C15 -0.55(18) . . . . ?
Se1 C4 C3 C15 176.83(11) . . . . ?
C8 C7 C6 C15 179.02(16) . . . . ?
C12 C7 C6 C15 -1.9(2) . . . . ?
C8 C7 C6 C5 -1.7(3) . . . . ?
C12 C7 C6 C5 177.36(16) . . . . ?
C3 C4 C5 C6 0.74(18) . . . . ?
Se1 C4 C5 C6 -176.44(11) . . . . ?
C3 C4 C5 C16 178.96(14) . . . . ?
Se1 C4 C5 C16 1.8(2) . . . . ?
C15 C6 C5 C4 -0.65(18) . . . . ?
C7 C6 C5 C4 -179.95(16) . . . . ?
C15 C6 C5 C16 -178.69(15) . . . . ?
C7 C6 C5 C16 2.0(3) . . . . ?
C10 C9 C8 C7 0.2(3) . . . . ?
C6 C7 C8 C9 177.68(17) . . . . ?
C12 C7 C8 C9 -1.4(3) . . . . ?
C8 C9 C10 C11 1.3(3) . . . . ?
C9 C10 C11 C12 -1.5(3) . . . . ?
C10 C11 C12 C13 -179.72(17) . . . . ?
C10 C11 C12 C7 0.2(3) . . . . ?
C8 C7 C12 C13 -178.87(16) . . . . ?
C6 C7 C12 C13 2.0(2) . . . . ?
C8 C7 C12 C11 1.2(2) . . . . ?
C6 C7 C12 C11 -177.93(15) . . . . ?
C11 C12 C13 C14 179.15(17) . . . . ?
C7 C12 C13 C14 -0.7(3) . . . . ?
C12 C13 C14 C15 -0.6(3) . . . . ?
C7 C6 C15 C14 0.6(2) . . . . ?
C5 C6 C15 C14 -178.78(15) . . . . ?
C7 C6 C15 C3 179.72(14) . . . . ?
C5 C6 C15 C3 0.31(18) . . . . ?
C13 C14 C15 C6 0.7(3) . . . . ?
C13 C14 C15 C3 -178.23(17) . . . . ?
C2 C3 C15 C6 -179.32(16) . . . . ?
C4 C3 C15 C6 0.12(17) . . . . ?
C2 C3 C15 C14 -0.3(3) . . . . ?
C4 C3 C15 C14 179.13(17) . . . . ?
C4 C5 C16 C17 -89.37(18) . . . . ?
C6 C5 C16 C17 88.4(2) . . . . ?
C5 C16 C17 C18 170.13(14) . . . . ?
C16 C17 C18 C19 -170.53(14) . . . . ?
C17 C18 C19 C20 174.32(15) . . . . ?
C18 C19 C20 C21 -175.34(15) . . . . ?
C19 C20 C21 C22 -178.53(17) . . . . ?
C20 C21 C22 C23 -178.12(18) . . . . ?

_refine_diff_density_max         0.313
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.049



####################################################################### 
# 
# 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_a_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2294520'
loop_
_audit_author_name
_audit_author_address
'Weinan Chen'
;Fudan University
China
;
_audit_update_record             
;
2023-09-12 deposited with the CCDC.	2023-11-22 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         'C46 H48 S2'
_chemical_formula_sum            'C46 H48 S2'
_chemical_formula_weight         664.96

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'

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

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

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

_cell_length_a                   20.1191(8)
_cell_length_b                   4.7123(2)
_cell_length_c                   37.0051(15)
_cell_angle_alpha                90
_cell_angle_beta                 90.592(2)
_cell_angle_gamma                90
_cell_volume                     3508.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9957
_cell_measurement_theta_min      4.78
_cell_measurement_theta_max      68.16

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_F_000             1424
_exptl_transmission_factor_min   0.7184
_exptl_transmission_factor_max   0.7531
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.608
_shelx_estimated_absorpt_T_min   0.719
_shelx_estimated_absorpt_T_max   0.783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17528
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         4.395
_diffrn_reflns_theta_max         68.158
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3209
_reflns_number_gt                2909
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0623P)²+2.6713P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3209
_refine_ls_number_parameters     218
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.1005
_refine_ls_wR_factor_gt          0.0969
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.76821(2) 0.56541(7) 0.45708(2) 0.01752(13) Uani 1 1 d . . . . .
C1 C 0.72341(7) 0.1768(3) 0.50726(4) 0.0172(3) Uani 1 1 d . . . . .
C2 C 0.65592(7) 0.2082(3) 0.49515(4) 0.0179(3) Uani 1 1 d . . . . .
H2 H 0.622558 0.097462 0.506422 0.021 Uiso 1 1 calc R U . . .
C3 C 0.63752(7) 0.3889(3) 0.46833(4) 0.0170(3) Uani 1 1 d . . . . .
C4 C 0.68341(7) 0.5723(3) 0.44870(4) 0.0167(3) Uani 1 1 d . . . . .
C5 C 0.65006(7) 0.7340(3) 0.42371(3) 0.0169(3) Uani 1 1 d . . . . .
C7 C 0.57231(7) 0.4478(3) 0.45306(4) 0.0176(3) Uani 1 1 d . . . . .
C6 C 0.57944(7) 0.6557(3) 0.42598(4) 0.0165(3) Uani 1 1 d . . . . .
C9 C 0.45428(7) 0.4304(3) 0.44513(4) 0.0200(3) Uani 1 1 d . . . . .
H9 H 0.412116 0.355797 0.451479 0.024 Uiso 1 1 calc R U . . .
C8 C 0.51017(7) 0.3336(3) 0.46239(4) 0.0196(3) Uani 1 1 d . . . . .
H8 H 0.507132 0.191040 0.480448 0.024 Uiso 1 1 calc R U . . .
C10 C 0.45838(7) 0.6416(3) 0.41777(4) 0.0189(3) Uani 1 1 d . . . . .
C11 C 0.52142(7) 0.7553(3) 0.40709(4) 0.0179(3) Uani 1 1 d . . . . .
C12 C 0.52187(7) 0.9600(3) 0.37905(4) 0.0209(3) Uani 1 1 d . . . . .
H12 H 0.563116 1.034125 0.371086 0.025 Uiso 1 1 calc R U . . .
C13 C 0.46391(8) 1.0535(3) 0.36314(4) 0.0241(3) Uani 1 1 d . . . . .
H13 H 0.465520 1.191265 0.344430 0.029 Uiso 1 1 calc R U . . .
C14 C 0.40207(8) 0.9465(3) 0.37439(4) 0.0240(3) Uani 1 1 d . . . . .
H14 H 0.362075 1.015290 0.363695 0.029 Uiso 1 1 calc R U . . .
C15 C 0.39979(7) 0.7435(3) 0.40073(4) 0.0214(3) Uani 1 1 d . . . . .
H15 H 0.357968 0.669177 0.407740 0.026 Uiso 1 1 calc R U . . .
C16 C 0.68420(7) 0.9394(3) 0.39901(4) 0.0176(3) Uani 1 1 d . . . . .
H16A H 0.724774 1.011973 0.411229 0.021 Uiso 1 1 calc R U . . .
H16B H 0.654353 1.102910 0.394464 0.021 Uiso 1 1 calc R U . . .
C17 C 0.70360(7) 0.8076(3) 0.36257(4) 0.0194(3) Uani 1 1 d . . . . .
H17A H 0.729088 0.631236 0.367137 0.023 Uiso 1 1 calc R U . . .
H17B H 0.662646 0.755495 0.349068 0.023 Uiso 1 1 calc R U . . .
C18 C 0.74504(7) 1.0056(3) 0.33936(4) 0.0196(3) Uani 1 1 d . . . . .
H18A H 0.781335 1.085964 0.354458 0.024 Uiso 1 1 calc R U . . .
H18B H 0.716653 1.165105 0.331137 0.024 Uiso 1 1 calc R U . . .
C19 C 0.77536(7) 0.8633(3) 0.30633(4) 0.0203(3) Uani 1 1 d . . . . .
H19A H 0.739086 0.804360 0.289682 0.024 Uiso 1 1 calc R U . . .
H19B H 0.799252 0.689996 0.314208 0.024 Uiso 1 1 calc R U . . .
C20 C 0.82346(7) 1.0542(3) 0.28588(4) 0.0211(3) Uani 1 1 d . . . . .
H20A H 0.798548 1.218121 0.275910 0.025 Uiso 1 1 calc R U . . .
H20B H 0.857177 1.128645 0.303090 0.025 Uiso 1 1 calc R U . . .
C21 C 0.85889(7) 0.9036(3) 0.25508(4) 0.0229(3) Uani 1 1 d . . . . .
H21A H 0.884648 0.742423 0.265125 0.027 Uiso 1 1 calc R U . . .
H21B H 0.825145 0.825285 0.238165 0.027 Uiso 1 1 calc R U . . .
C22 C 0.90568(7) 1.0957(3) 0.23412(4) 0.0249(3) Uani 1 1 d . . . . .
H22A H 0.938082 1.181825 0.251191 0.030 Uiso 1 1 calc R U . . .
H22B H 0.879601 1.251415 0.222955 0.030 Uiso 1 1 calc R U . . .
C23 C 0.94340(9) 0.9395(4) 0.20466(4) 0.0324(4) Uani 1 1 d . . . . .
H23A H 0.911657 0.853680 0.187628 0.049 Uiso 1 1 calc R U . . .
H23B H 0.970988 0.790655 0.215628 0.049 Uiso 1 1 calc R U . . .
H23C H 0.971811 1.073879 0.191773 0.049 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C4 1.7313(14) . ?
S1 C1 1.7516(14) 7_656 ?
C1 C1 1.386(3) 7_656 ?
C1 C2 1.4331(19) . ?
C2 C3 1.356(2) . ?
C3 C7 1.4500(19) . ?
C3 C4 1.4631(19) . ?
C4 C5 1.3685(19) . ?
C5 C6 1.4711(19) . ?
C5 C16 1.5028(19) . ?
C7 C8 1.407(2) . ?
C7 C6 1.4100(19) . ?
C6 C11 1.4333(19) . ?
C9 C8 1.366(2) . ?
C9 C10 1.422(2) . ?
C10 C15 1.415(2) . ?
C10 C11 1.436(2) . ?
C11 C12 1.417(2) . ?
C12 C13 1.373(2) . ?
C13 C14 1.409(2) . ?
C14 C15 1.367(2) . ?
C16 C17 1.5387(18) . ?
C17 C18 1.5227(19) . ?
C18 C19 1.5268(19) . ?
C19 C20 1.5277(19) . ?
C20 C21 1.5255(19) . ?
C21 C22 1.524(2) . ?
C22 C23 1.524(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 S1 C1 103.55(7) . 7_656 ?
C1 C1 C2 124.07(16) 7_656 . ?
C1 C1 S1 123.20(14) 7_656 7_656 ?
C2 C1 S1 112.73(10) . 7_656 ?
C3 C2 C1 122.96(13) . . ?
C2 C3 C7 130.11(13) . . ?
C2 C3 C4 124.43(13) . . ?
C7 C3 C4 105.46(12) . . ?
C5 C4 C3 110.91(12) . . ?
C5 C4 S1 127.37(11) . . ?
C3 C4 S1 121.71(10) . . ?
C4 C5 C6 106.80(12) . . ?
C4 C5 C16 123.08(12) . . ?
C6 C5 C16 130.09(12) . . ?
C8 C7 C6 122.49(13) . . ?
C8 C7 C3 129.33(13) . . ?
C6 C7 C3 108.16(12) . . ?
C7 C6 C11 119.07(12) . . ?
C7 C6 C5 108.67(12) . . ?
C11 C6 C5 132.24(13) . . ?
C8 C9 C10 120.86(13) . . ?
C9 C8 C7 119.13(13) . . ?
C15 C10 C9 120.03(13) . . ?
C15 C10 C11 118.99(13) . . ?
C9 C10 C11 120.99(13) . . ?
C12 C11 C6 124.67(13) . . ?
C12 C11 C10 117.90(13) . . ?
C6 C11 C10 117.43(13) . . ?
C13 C12 C11 121.37(14) . . ?
C12 C13 C14 120.46(14) . . ?
C15 C14 C13 119.81(14) . . ?
C14 C15 C10 121.43(14) . . ?
C5 C16 C17 113.24(11) . . ?
C18 C17 C16 113.07(11) . . ?
C17 C18 C19 114.07(12) . . ?
C18 C19 C20 113.48(12) . . ?
C21 C20 C19 113.56(12) . . ?
C22 C21 C20 113.58(12) . . ?
C21 C22 C23 113.09(13) . . ?

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 C1 C2 C3 -0.9(3) 7_656 . . . ?
S1 C1 C2 C3 178.61(11) 7_656 . . . ?
C1 C2 C3 C7 -179.57(13) . . . . ?
C1 C2 C3 C4 -0.1(2) . . . . ?
C2 C3 C4 C5 -178.87(13) . . . . ?
C7 C3 C4 C5 0.68(15) . . . . ?
C2 C3 C4 S1 2.46(19) . . . . ?
C7 C3 C4 S1 -177.99(10) . . . . ?
C1 S1 C4 C5 178.41(12) 7_656 . . . ?
C1 S1 C4 C3 -3.15(13) 7_656 . . . ?
C3 C4 C5 C6 -0.84(15) . . . . ?
S1 C4 C5 C6 177.74(10) . . . . ?
C3 C4 C5 C16 -178.94(12) . . . . ?
S1 C4 C5 C16 -0.4(2) . . . . ?
C2 C3 C7 C8 0.7(3) . . . . ?
C4 C3 C7 C8 -178.84(14) . . . . ?
C2 C3 C7 C6 179.29(14) . . . . ?
C4 C3 C7 C6 -0.23(15) . . . . ?
C8 C7 C6 C11 -0.1(2) . . . . ?
C3 C7 C6 C11 -178.81(12) . . . . ?
C8 C7 C6 C5 178.47(12) . . . . ?
C3 C7 C6 C5 -0.26(15) . . . . ?
C4 C5 C6 C7 0.69(15) . . . . ?
C16 C5 C6 C7 178.60(13) . . . . ?
C4 C5 C6 C11 178.96(14) . . . . ?
C16 C5 C6 C11 -3.1(2) . . . . ?
C10 C9 C8 C7 0.7(2) . . . . ?
C6 C7 C8 C9 -1.2(2) . . . . ?
C3 C7 C8 C9 177.23(14) . . . . ?
C8 C9 C10 C15 -178.69(13) . . . . ?
C8 C9 C10 C11 1.1(2) . . . . ?
C7 C6 C11 C12 -179.07(13) . . . . ?
C5 C6 C11 C12 2.8(2) . . . . ?
C7 C6 C11 C10 1.79(19) . . . . ?
C5 C6 C11 C10 -176.35(13) . . . . ?
C15 C10 C11 C12 -1.73(19) . . . . ?
C9 C10 C11 C12 178.48(13) . . . . ?
C15 C10 C11 C6 177.47(12) . . . . ?
C9 C10 C11 C6 -2.32(19) . . . . ?
C6 C11 C12 C13 -177.39(13) . . . . ?
C10 C11 C12 C13 1.8(2) . . . . ?
C11 C12 C13 C14 -0.2(2) . . . . ?
C12 C13 C14 C15 -1.5(2) . . . . ?
C13 C14 C15 C10 1.5(2) . . . . ?
C9 C10 C15 C14 179.91(13) . . . . ?
C11 C10 C15 C14 0.1(2) . . . . ?
C4 C5 C16 C17 91.84(16) . . . . ?
C6 C5 C16 C17 -85.78(17) . . . . ?
C5 C16 C17 C18 -173.44(12) . . . . ?
C16 C17 C18 C19 169.58(12) . . . . ?
C17 C18 C19 C20 -173.02(12) . . . . ?
C18 C19 C20 C21 174.40(12) . . . . ?
C19 C20 C21 C22 178.68(12) . . . . ?
C20 C21 C22 C23 177.09(13) . . . . ?

_refine_diff_density_max         0.290
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.043



####################################################################### 
# 
# 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_b_a
_database_code_depnum_ccdc_archive 'CCDC 2294524'
loop_
_audit_author_name
_audit_author_address
'Weinan Chen'
;Fudan University
China
;
_audit_update_record             
;
2023-09-12 deposited with the CCDC.	2023-11-22 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         'C46 H48 S Se'
_chemical_formula_sum            'C46 H48 S Se'
_chemical_formula_weight         711.86

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'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   20.3594(5)
_cell_length_b                   4.74000(10)
_cell_length_c                   37.0751(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.5150(10)
_cell_angle_gamma                90
_cell_volume                     3577.73(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9989
_cell_measurement_theta_min      4.34
_cell_measurement_theta_max      68.22

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_F_000             1496
_exptl_transmission_factor_min   0.0636
_exptl_transmission_factor_max   0.1665
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    2.195
_shelx_estimated_absorpt_T_min   0.693
_shelx_estimated_absorpt_T_max   0.749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27440
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         4.343
_diffrn_reflns_theta_max         68.355
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3275
_reflns_number_gt                2907
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0531P)²+1.7419P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3275
_refine_ls_number_parameters     221
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.0931
_refine_ls_wR_factor_gt          0.0890
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.22564(8) 0.5882(3) 0.54694(4) 0.0410(2) Uani 0.5 1 d . . P A 1
S1 S 0.2336(2) 0.5497(9) 0.54197(12) 0.0410(2) Uani 0.5 1 d . . P A 2
C1 C 0.31706(8) 0.5757(4) 0.55227(5) 0.0400(4) Uani 1 1 d . . . . .
C2 C 0.27681(9) 0.1802(4) 0.49298(5) 0.0418(4) Uani 1 1 d . . . . .
C3 C 0.34315(9) 0.2138(4) 0.50556(5) 0.0433(4) Uani 1 1 d . . . . .
H3 H 0.376359 0.104158 0.494433 0.052 Uiso 1 1 calc R U . . .
C4 C 0.36127(9) 0.3923(4) 0.53232(5) 0.0398(4) Uani 1 1 d . . . . .
C5 C 0.42625(9) 0.4487(4) 0.54730(5) 0.0399(4) Uani 1 1 d . . . . .
C6 C 0.42019(8) 0.6534(4) 0.57441(4) 0.0387(4) Uani 1 1 d . . . . .
C7 C 0.35031(8) 0.7338(4) 0.57706(4) 0.0396(4) Uani 1 1 d . . . . .
C8 C 0.48715(9) 0.3327(4) 0.53750(5) 0.0446(4) Uani 1 1 d . . . . .
H8 H 0.489631 0.192769 0.519218 0.054 Uiso 1 1 calc R U . . .
C9 C 0.54266(9) 0.4252(4) 0.55478(5) 0.0459(4) Uani 1 1 d . . . . .
H9 H 0.584057 0.349106 0.548266 0.055 Uiso 1 1 calc R U . . .
C10 C 0.53959(9) 0.6321(4) 0.58218(5) 0.0425(4) Uani 1 1 d . . . . .
C11 C 0.47780(8) 0.7486(4) 0.59318(4) 0.0403(4) Uani 1 1 d . . . . .
C12 C 0.59786(9) 0.7297(4) 0.59925(5) 0.0503(4) Uani 1 1 d . . . . .
H12 H 0.638998 0.655100 0.592025 0.060 Uiso 1 1 calc R U . . .
C13 C 0.59614(10) 0.9276(4) 0.62570(6) 0.0558(5) Uani 1 1 d . . . . .
H13 H 0.635913 0.991482 0.636511 0.067 Uiso 1 1 calc R U . . .
C14 C 0.53577(11) 1.0383(4) 0.63716(6) 0.0548(5) Uani 1 1 d . . . . .
H14 H 0.534833 1.174558 0.655940 0.066 Uiso 1 1 calc R U . . .
C15 C 0.47821(10) 0.9501(4) 0.62128(5) 0.0479(4) Uani 1 1 d . . . . .
H15 H 0.437746 1.026076 0.629356 0.057 Uiso 1 1 calc R U . . .
C16 C 0.31737(9) 0.9377(4) 0.60196(5) 0.0427(4) Uani 1 1 d . . . . .
H16A H 0.277892 1.015481 0.589759 0.051 Uiso 1 1 calc R U . . .
H16B H 0.347678 1.096462 0.606988 0.051 Uiso 1 1 calc R U . . .
C17 C 0.29688(9) 0.8038(4) 0.63789(5) 0.0442(4) Uani 1 1 d . . . . .
H17A H 0.272179 0.628074 0.632830 0.053 Uiso 1 1 calc R U . . .
H17B H 0.336859 0.752296 0.651785 0.053 Uiso 1 1 calc R U . . .
C18 C 0.25458(9) 0.9978(4) 0.66080(5) 0.0449(4) Uani 1 1 d . . . . .
H18A H 0.281842 1.158107 0.669244 0.054 Uiso 1 1 calc R U . . .
H18B H 0.218815 1.075485 0.645504 0.054 Uiso 1 1 calc R U . . .
C19 C 0.22446(9) 0.8544(4) 0.69335(5) 0.0454(4) Uani 1 1 d . . . . .
H19A H 0.260174 0.795733 0.710025 0.054 Uiso 1 1 calc R U . . .
H19B H 0.201279 0.681879 0.685214 0.054 Uiso 1 1 calc R U . . .
C20 C 0.17646(9) 1.0397(4) 0.71381(5) 0.0468(4) Uani 1 1 d . . . . .
H20A H 0.200544 1.204126 0.723754 0.056 Uiso 1 1 calc R U . . .
H20B H 0.142921 1.111978 0.696661 0.056 Uiso 1 1 calc R U . . .
C21 C 0.14193(10) 0.8892(4) 0.74448(5) 0.0502(4) Uani 1 1 d . . . . .
H21A H 0.116824 0.728011 0.734443 0.060 Uiso 1 1 calc R U . . .
H21B H 0.175509 0.812260 0.761269 0.060 Uiso 1 1 calc R U . . .
C22 C 0.09541(10) 1.0763(5) 0.76557(6) 0.0555(5) Uani 1 1 d . . . . .
H22A H 0.120749 1.233150 0.776515 0.067 Uiso 1 1 calc R U . . .
H22B H 0.062795 1.159296 0.748682 0.067 Uiso 1 1 calc R U . . .
C23 C 0.05933(13) 0.9200(5) 0.79513(7) 0.0697(6) Uani 1 1 d . . . . .
H23A H 0.030040 1.050804 0.807637 0.105 Uiso 1 1 calc R U . . .
H23B H 0.091234 0.841735 0.812363 0.105 Uiso 1 1 calc R U . . .
H23C H 0.033423 0.766437 0.784460 0.105 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 1.871(2) . ?
Se1 C2 1.952(2) 7_556 ?
S1 C2 1.705(4) 7_556 ?
S1 C1 1.743(5) . ?
C1 C7 1.361(2) . ?
C1 C4 1.458(2) . ?
C2 C2 1.382(4) 7_556 ?
C2 C3 1.434(3) . ?
C3 C4 1.353(3) . ?
C4 C5 1.455(2) . ?
C5 C6 1.403(2) . ?
C5 C8 1.407(3) . ?
C6 C11 1.432(2) . ?
C6 C7 1.477(2) . ?
C7 C16 1.499(2) . ?
C8 C9 1.366(3) . ?
C9 C10 1.414(3) . ?
C10 C12 1.417(3) . ?
C10 C11 1.436(2) . ?
C11 C15 1.413(3) . ?
C12 C13 1.358(3) . ?
C13 C14 1.406(3) . ?
C14 C15 1.372(3) . ?
C16 C17 1.536(2) . ?
C17 C18 1.524(2) . ?
C18 C19 1.519(2) . ?
C19 C20 1.522(2) . ?
C20 C21 1.520(3) . ?
C21 C22 1.519(3) . ?
C22 C23 1.518(3) . ?

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 C2 94.47(8) . 7_556 ?
C2 S1 C1 109.03(19) 7_556 . ?
C7 C1 C4 111.43(15) . . ?
C7 C1 S1 131.67(18) . . ?
C4 C1 S1 116.86(17) . . ?
C7 C1 Se1 122.82(14) . . ?
C4 C1 Se1 125.70(14) . . ?
C2 C2 C3 124.7(2) 7_556 . ?
C2 C2 S1 119.9(2) 7_556 7_556 ?
C3 C2 S1 115.4(2) . 7_556 ?
C2 C2 Se1 125.64(19) 7_556 7_556 ?
C3 C2 Se1 109.67(13) . 7_556 ?
C4 C3 C2 123.92(17) . . ?
C3 C4 C5 129.49(17) . . ?
C3 C4 C1 125.42(17) . . ?
C5 C4 C1 105.08(15) . . ?
C6 C5 C8 122.59(16) . . ?
C6 C5 C4 108.35(15) . . ?
C8 C5 C4 129.05(17) . . ?
C5 C6 C11 119.29(15) . . ?
C5 C6 C7 108.49(15) . . ?
C11 C6 C7 132.20(16) . . ?
C1 C7 C6 106.64(15) . . ?
C1 C7 C16 123.24(16) . . ?
C6 C7 C16 130.08(16) . . ?
C9 C8 C5 118.72(17) . . ?
C8 C9 C10 121.19(17) . . ?
C9 C10 C12 120.33(17) . . ?
C9 C10 C11 121.01(16) . . ?
C12 C10 C11 118.66(17) . . ?
C15 C11 C6 124.82(16) . . ?
C15 C11 C10 118.01(16) . . ?
C6 C11 C10 117.17(16) . . ?
C13 C12 C10 121.41(19) . . ?
C12 C13 C14 120.31(19) . . ?
C15 C14 C13 120.15(19) . . ?
C14 C15 C11 121.44(18) . . ?
C7 C16 C17 113.22(14) . . ?
C18 C17 C16 113.16(15) . . ?
C19 C18 C17 114.02(15) . . ?
C18 C19 C20 113.79(16) . . ?
C21 C20 C19 113.91(16) . . ?
C22 C21 C20 113.93(17) . . ?
C23 C22 C21 113.24(18) . . ?

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
C2 S1 C1 C7 178.29(18) 7_556 . . . ?
C2 S1 C1 C4 -4.1(4) 7_556 . . . ?
C2 Se1 C1 C7 178.52(15) 7_556 . . . ?
C2 Se1 C1 C4 -4.36(18) 7_556 . . . ?
C2 C2 C3 C4 -1.5(3) 7_556 . . . ?
S1 C2 C3 C4 178.1(2) 7_556 . . . ?
Se1 C2 C3 C4 177.93(15) 7_556 . . . ?
C2 C3 C4 C5 -179.28(17) . . . . ?
C2 C3 C4 C1 0.0(3) . . . . ?
C7 C1 C4 C3 -178.90(17) . . . . ?
S1 C1 C4 C3 3.0(3) . . . . ?
Se1 C1 C4 C3 3.7(3) . . . . ?
C7 C1 C4 C5 0.51(19) . . . . ?
S1 C1 C4 C5 -177.5(2) . . . . ?
Se1 C1 C4 C5 -176.89(14) . . . . ?
C3 C4 C5 C6 179.33(17) . . . . ?
C1 C4 C5 C6 -0.05(18) . . . . ?
C3 C4 C5 C8 0.6(3) . . . . ?
C1 C4 C5 C8 -178.81(18) . . . . ?
C8 C5 C6 C11 -0.4(3) . . . . ?
C4 C5 C6 C11 -179.24(14) . . . . ?
C8 C5 C6 C7 178.47(16) . . . . ?
C4 C5 C6 C7 -0.39(19) . . . . ?
C4 C1 C7 C6 -0.74(19) . . . . ?
S1 C1 C7 C6 176.9(3) . . . . ?
Se1 C1 C7 C6 176.74(13) . . . . ?
C4 C1 C7 C16 -178.83(15) . . . . ?
S1 C1 C7 C16 -1.2(3) . . . . ?
Se1 C1 C7 C16 -1.4(2) . . . . ?
C5 C6 C7 C1 0.70(19) . . . . ?
C11 C6 C7 C1 179.35(17) . . . . ?
C5 C6 C7 C16 178.62(16) . . . . ?
C11 C6 C7 C16 -2.7(3) . . . . ?
C6 C5 C8 C9 -0.7(3) . . . . ?
C4 C5 C8 C9 177.89(17) . . . . ?
C5 C8 C9 C10 0.4(3) . . . . ?
C8 C9 C10 C12 -178.64(18) . . . . ?
C8 C9 C10 C11 1.1(3) . . . . ?
C5 C6 C11 C15 -179.03(17) . . . . ?
C7 C6 C11 C15 2.4(3) . . . . ?
C5 C6 C11 C10 1.7(2) . . . . ?
C7 C6 C11 C10 -176.80(17) . . . . ?
C9 C10 C11 C15 178.62(17) . . . . ?
C12 C10 C11 C15 -1.7(2) . . . . ?
C9 C10 C11 C6 -2.1(2) . . . . ?
C12 C10 C11 C6 177.61(16) . . . . ?
C9 C10 C12 C13 -179.79(18) . . . . ?
C11 C10 C12 C13 0.5(3) . . . . ?
C10 C12 C13 C14 0.8(3) . . . . ?
C12 C13 C14 C15 -1.0(3) . . . . ?
C13 C14 C15 C11 -0.3(3) . . . . ?
C6 C11 C15 C14 -177.66(18) . . . . ?
C10 C11 C15 C14 1.6(3) . . . . ?
C1 C7 C16 C17 90.3(2) . . . . ?
C6 C7 C16 C17 -87.3(2) . . . . ?
C7 C16 C17 C18 -171.44(16) . . . . ?
C16 C17 C18 C19 170.40(16) . . . . ?
C17 C18 C19 C20 -173.72(16) . . . . ?
C18 C19 C20 C21 175.13(17) . . . . ?
C19 C20 C21 C22 178.41(18) . . . . ?
C20 C21 C22 C23 177.72(19) . . . . ?

_refine_diff_density_max         0.276
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.041



####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2294534'
loop_
_audit_author_name
_audit_author_address
'Weinan Chen'
;Fudan University
China
;
_audit_update_record             
;
2023-09-12 deposited with the CCDC.	2023-11-22 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         'C62 H80 S Se [+ solvent]'
_chemical_formula_sum            'C62 H80 S Se'
_chemical_formula_weight         936.28

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'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3 :H'
_space_group_name_Hall           'R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   53.004(11)
_cell_length_b                   53.004(11)
_cell_length_c                   5.077(2)
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 90.00(3)
_cell_angle_gamma                120.00(3)
_cell_volume                     12352(7)
_cell_formula_units_Z            9
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9894
_cell_measurement_theta_min      3.33
_cell_measurement_theta_max      72.02

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_F_000             4518
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.537
_shelx_estimated_absorpt_T_min   0.791
_shelx_estimated_absorpt_T_max   0.837
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker d8 venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43058
_diffrn_reflns_av_unetI/netI     0.1153
_diffrn_reflns_av_R_equivalents  0.1692
_diffrn_reflns_limit_h_min       -62
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_k_min       -65
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         2.888
_diffrn_reflns_theta_max         72.783
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             10494
_reflns_number_gt                7137
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.920
_reflns_Friedel_fraction_max     0.917
_reflns_Friedel_fraction_full    0.929

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.30(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         10494
_refine_ls_number_parameters     582
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.0931
_refine_ls_wR_factor_ref         0.3088
_refine_ls_wR_factor_gt          0.2503
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.007
_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
Se1 Se 0.64095(2) 0.78290(2) 0.4665(2) 0.0715(3) Uani 1 1 d . U . . .
C1 C 0.63875(15) 0.91263(16) -0.2038(14) 0.0445(18) Uani 1 1 d . . . . .
S1 S 0.69269(2) 0.88419(2) 0.5389(2) 0.0230(2) Uani 1 1 d . U . . .
C3 C 0.64435(16) 0.95720(16) -0.3849(17) 0.0481(19) Uani 1 1 d . . . . .
H3 H 0.654382 0.977886 -0.388557 0.058 Uiso 1 1 calc R U . . .
C2 C 0.65253(16) 0.94367(16) -0.2059(14) 0.0479(19) Uani 1 1 d . . . . .
H2 H 0.667432 0.954838 -0.081968 0.057 Uiso 1 1 calc R U . . .
C4 C 0.62199(15) 0.94205(16) -0.5619(15) 0.0470(17) Uani 1 1 d . . . . .
H4 H 0.616583 0.952257 -0.682186 0.056 Uiso 1 1 calc R U . . .
C5 C 0.60786(14) 0.91269(16) -0.5633(15) 0.0456(18) Uani 1 1 d . . . . .
H5 H 0.592218 0.902272 -0.682732 0.055 Uiso 1 1 calc R U . . .
C6 C 0.61604(15) 0.89718(14) -0.3888(14) 0.0420(17) Uani 1 1 d . . . . .
C8 C 0.60803(14) 0.85098(13) -0.2207(15) 0.0409(16) Uani 1 1 d . U . . .
H8 H 0.597314 0.830295 -0.223018 0.049 Uiso 1 1 calc R U . . .
C7 C 0.60092(17) 0.86614(16) -0.3874(15) 0.050(2) Uani 1 1 d . . . . .
H7 H 0.585355 0.855859 -0.507909 0.060 Uiso 1 1 calc R U . . .
C9 C 0.63151(13) 0.86576(13) -0.0410(14) 0.0384(14) Uani 1 1 d . U . . .
C10 C 0.64690(14) 0.89693(15) -0.0276(14) 0.0409(17) Uani 1 1 d . . . . .
C11 C 0.66863(15) 0.90619(14) 0.1745(14) 0.0413(16) Uani 1 1 d . . . . .
C12 C 0.66715(13) 0.88217(15) 0.2731(14) 0.0407(15) Uani 1 1 d . U . . .
C14 C 0.63970(14) 0.82881(15) 0.2234(14) 0.0414(17) Uani 1 1 d . . . . .
C13 C 0.64486(14) 0.85564(14) 0.1636(13) 0.0391(16) Uani 1 1 d . . . . .
C15 C 0.65586(16) 0.82279(16) 0.4210(14) 0.0492(17) Uani 1 1 d . . . . .
C16 C 0.67819(15) 0.84322(14) 0.5733(16) 0.0443(16) Uani 1 1 d . U . . .
C17 C 0.69458(17) 0.83903(16) 0.7835(17) 0.053(2) Uani 1 1 d . . . . .
C18 C 0.68890(15) 0.81158(16) 0.8580(18) 0.049(2) Uani 1 1 d . . . . .
C19 C 0.66499(16) 0.78495(13) 0.7213(15) 0.0451(14) Uani 1 1 d . U . . .
C20 C 0.66398(14) 0.76011(14) 0.8316(15) 0.0413(16) Uani 1 1 d . . . . .
C21 C 0.68688(14) 0.77054(13) 1.0311(13) 0.0395(16) Uani 1 1 d . . . . .
C22 C 0.70206(16) 0.80057(15) 1.0389(14) 0.0446(19) Uani 1 1 d . . . . .
C23 C 0.72533(17) 0.81554(18) 1.2190(15) 0.053(2) Uani 1 1 d . . . . .
H23 H 0.735976 0.836235 1.220970 0.064 Uiso 1 1 calc R U . . .
C24 C 0.73241(14) 0.80014(15) 1.3898(17) 0.0475(18) Uani 1 1 d . . . . .
H24 H 0.747650 0.810305 1.513585 0.057 Uiso 1 1 calc R U . . .
C25 C 0.71739(14) 0.76916(16) 1.3856(15) 0.0449(18) Uani 1 1 d . . . . .
C26 C 0.69435(13) 0.75359(13) 1.2020(14) 0.0369(15) Uani 1 1 d . . . . .
C27 C 0.68034(15) 0.72298(14) 1.2085(16) 0.0439(19) Uani 1 1 d . . . . .
H27 H 0.664595 0.712176 1.090944 0.053 Uiso 1 1 calc R U . . .
C28 C 0.68846(16) 0.70803(16) 1.3777(16) 0.0473(19) Uani 1 1 d . . . . .
H28 H 0.679289 0.687402 1.368525 0.057 Uiso 1 1 calc R U . . .
C29 C 0.71064(17) 0.72371(16) 1.5658(18) 0.052(2) Uani 1 1 d . . . . .
H29 H 0.715744 0.713690 1.690967 0.063 Uiso 1 1 calc R U . . .
C30 C 0.72484(17) 0.75400(16) 1.5644(16) 0.0477(19) Uani 1 1 d . . . . .
H30 H 0.739960 0.764589 1.688242 0.057 Uiso 1 1 calc R U . . .
C31 C 0.61460(18) 0.80179(15) 0.0890(16) 0.0526(19) Uani 1 1 d . . . . .
H31A H 0.611926 0.807030 -0.091912 0.063 Uiso 1 1 calc R U . . .
H31B H 0.619892 0.786376 0.075498 0.063 Uiso 1 1 calc R U . . .
C32 C 0.58605(16) 0.78993(15) 0.2388(16) 0.0472(19) Uani 1 1 d . . . . .
H32A H 0.579106 0.804052 0.220001 0.057 Uiso 1 1 calc R U . . .
H32B H 0.590158 0.789186 0.428015 0.057 Uiso 1 1 calc R U . . .
C33 C 0.5612(2) 0.7600(2) 0.159(2) 0.073(3) Uani 1 1 d . . . . .
H33A H 0.557046 0.760647 -0.030132 0.088 Uiso 1 1 calc R U . . .
H33B H 0.568084 0.745773 0.178259 0.088 Uiso 1 1 calc R U . . .
C34 C 0.5333(2) 0.74871(18) 0.308(2) 0.066(3) Uani 1 1 d . . . . .
H34A H 0.537775 0.749119 0.498396 0.079 Uiso 1 1 calc R U . . .
H34B H 0.526000 0.762408 0.281160 0.079 Uiso 1 1 calc R U . . .
C35 C 0.5094(2) 0.7189(2) 0.242(3) 0.077(3) Uani 1 1 d . . . . .
H35A H 0.516329 0.705037 0.281413 0.092 Uiso 1 1 calc R U . . .
H35B H 0.505928 0.718105 0.050339 0.092 Uiso 1 1 calc R U . . .
C36 C 0.4808(3) 0.7083(3) 0.380(3) 0.113(6) Uani 1 1 d . . . . .
H36A H 0.483860 0.707996 0.572474 0.135 Uiso 1 1 calc R U . . .
H36B H 0.474040 0.722438 0.348037 0.135 Uiso 1 1 calc R U . . .
C37 C 0.4576(3) 0.6790(3) 0.297(4) 0.128(6) Uani 1 1 d . . . . .
H37A H 0.457044 0.677722 0.101964 0.153 Uiso 1 1 calc R U . . .
H37B H 0.461760 0.664009 0.366240 0.153 Uiso 1 1 calc R U . . .
C38 C 0.4321(5) 0.6741(7) 0.386(14) 0.40(4) Uani 1 1 d . . . . .
H38A H 0.430824 0.670190 0.575530 0.595 Uiso 1 1 calc R U . . .
H38B H 0.416425 0.657217 0.294847 0.595 Uiso 1 1 calc R U . . .
H38C H 0.430116 0.691256 0.353462 0.595 Uiso 1 1 calc R U . . .
C39 C 0.64110(15) 0.73030(15) 0.7413(16) 0.0448(17) Uani 1 1 d . . . . .
H39A H 0.638218 0.730819 0.549159 0.054 Uiso 1 1 calc R U . . .
H39B H 0.648090 0.716402 0.773884 0.054 Uiso 1 1 calc R U . . .
C40 C 0.61291(17) 0.71976(17) 0.8760(18) 0.053(2) Uani 1 1 d . . . . .
H40A H 0.608644 0.735924 0.883195 0.064 Uiso 1 1 calc R U . . .
H40B H 0.614857 0.714691 1.059641 0.064 Uiso 1 1 calc R U . . .
C41 C 0.58609(18) 0.69255(15) 0.7457(17) 0.051(2) Uani 1 1 d . . . . .
H41A H 0.586208 0.696389 0.554710 0.062 Uiso 1 1 calc R U . . .
H41B H 0.588911 0.675542 0.765509 0.062 Uiso 1 1 calc R U . . .
C42 C 0.55720(18) 0.68461(19) 0.851(2) 0.059(2) Uani 1 1 d . . . . .
H42A H 0.554221 0.701543 0.832911 0.071 Uiso 1 1 calc R U . . .
H42B H 0.556678 0.680204 1.040700 0.071 Uiso 1 1 calc R U . . .
C43 C 0.53212(17) 0.65832(17) 0.712(2) 0.057(2) Uani 1 1 d . . . . .
H43A H 0.535027 0.641310 0.724876 0.069 Uiso 1 1 calc R U . . .
H43B H 0.531730 0.662800 0.523332 0.069 Uiso 1 1 calc R U . . .
C44 C 0.5026(2) 0.6511(2) 0.845(2) 0.070(3) Uani 1 1 d . . . . .
H44A H 0.499273 0.667730 0.826001 0.084 Uiso 1 1 calc R U . . .
H44B H 0.503222 0.647245 1.035201 0.084 Uiso 1 1 calc R U . . .
C45 C 0.4770(2) 0.6229(2) 0.705(2) 0.070(3) Uani 1 1 d . . . . .
H45A H 0.477104 0.626462 0.513513 0.084 Uiso 1 1 calc R U . . .
H45B H 0.480048 0.606084 0.730477 0.084 Uiso 1 1 calc R U . . .
C46 C 0.4481(2) 0.6161(3) 0.821(3) 0.083(4) Uani 1 1 d . . . . .
H46A H 0.445583 0.633126 0.803008 0.125 Uiso 1 1 calc R U . . .
H46B H 0.447594 0.611280 1.008228 0.125 Uiso 1 1 calc R U . . .
H46C H 0.432347 0.599514 0.728067 0.125 Uiso 1 1 calc R U . . .
C47 C 0.69172(15) 0.93605(16) 0.2674(15) 0.0446(18) Uani 1 1 d . . . . .
H47A H 0.694119 0.935384 0.460241 0.053 Uiso 1 1 calc R U . . .
H47B H 0.684905 0.950060 0.232954 0.053 Uiso 1 1 calc R U . . .
C48 C 0.72221(16) 0.94752(16) 0.1314(16) 0.0472(19) Uani 1 1 d . . . . .
H48A H 0.726804 0.931578 0.124684 0.057 Uiso 1 1 calc R U . . .
H48B H 0.721223 0.953335 -0.051944 0.057 Uiso 1 1 calc R U . . .
C49 C 0.74552(14) 0.97239(17) 0.2715(15) 0.0466(19) Uani 1 1 d . . . . .
H49A H 0.745124 0.967222 0.459394 0.056 Uiso 1 1 calc R U . . .
H49B H 0.741961 0.989016 0.261938 0.056 Uiso 1 1 calc R U . . .
C50 C 0.77591(17) 0.98177(18) 0.1566(17) 0.054(2) Uani 1 1 d . . . . .
H50A H 0.779076 0.964891 0.163731 0.065 Uiso 1 1 calc R U . . .
H50B H 0.776058 0.986871 -0.031240 0.065 Uiso 1 1 calc R U . . .
C51 C 0.80108(17) 1.00720(17) 0.2934(15) 0.050(2) Uani 1 1 d . . . . .
H51A H 0.801291 1.001774 0.479668 0.060 Uiso 1 1 calc R U . . .
H51B H 0.797449 1.023798 0.292408 0.060 Uiso 1 1 calc R U . . .
C52 C 0.83109(17) 1.01747(17) 0.177(2) 0.056(2) Uani 1 1 d . . . . .
H52A H 0.835374 1.001375 0.193549 0.067 Uiso 1 1 calc R U . . .
H52B H 0.830224 1.020969 -0.013420 0.067 Uiso 1 1 calc R U . . .
C53 C 0.8549(2) 1.0430(2) 0.288(3) 0.074(3) Uani 1 1 d . . . . .
H53A H 0.856735 1.039334 0.475885 0.089 Uiso 1 1 calc R U . . .
H53B H 0.850542 1.059076 0.278330 0.089 Uiso 1 1 calc R U . . .
C54 C 0.8842(2) 1.0529(2) 0.153(3) 0.086(4) Uani 1 1 d . . . . .
H54A H 0.890965 1.039178 0.193756 0.128 Uiso 1 1 calc R U . . .
H54B H 0.898572 1.072368 0.216105 0.128 Uiso 1 1 calc R U . . .
H54C H 0.881966 1.053555 -0.038417 0.128 Uiso 1 1 calc R U . . .
C55 C 0.71914(16) 0.86484(15) 0.9076(18) 0.049(2) Uani 1 1 d . . . . .
H55A H 0.721910 0.859882 1.089252 0.058 Uiso 1 1 calc R U . . .
H55B H 0.714449 0.880697 0.918167 0.058 Uiso 1 1 calc R U . . .
C56 C 0.74707(18) 0.87536(16) 0.7541(19) 0.056(2) Uani 1 1 d . . . . .
H56A H 0.743289 0.876309 0.564417 0.067 Uiso 1 1 calc R U . . .
H56B H 0.754174 0.861403 0.776182 0.067 Uiso 1 1 calc R U . . .
C57 C 0.77043(18) 0.90557(17) 0.8500(18) 0.055(2) Uani 1 1 d . . . . .
H57A H 0.775145 0.904397 1.036695 0.066 Uiso 1 1 calc R U . . .
H57B H 0.762912 0.919279 0.838076 0.066 Uiso 1 1 calc R U . . .
C58 C 0.79815(19) 0.9169(2) 0.681(2) 0.069(3) Uani 1 1 d . . . . .
H58A H 0.793269 0.918018 0.494686 0.083 Uiso 1 1 calc R U . . .
H58B H 0.805324 0.902866 0.691221 0.083 Uiso 1 1 calc R U . . .
C59 C 0.8225(3) 0.9471(2) 0.771(2) 0.080(4) Uani 1 1 d . . . . .
H59A H 0.815929 0.961479 0.747469 0.096 Uiso 1 1 calc R U . . .
H59B H 0.826368 0.946373 0.960980 0.096 Uiso 1 1 calc R U . . .
C60 C 0.8502(2) 0.9568(2) 0.617(3) 0.082(3) Uani 1 1 d . . . . .
H60A H 0.845966 0.957173 0.427809 0.099 Uiso 1 1 calc R U . . .
H60B H 0.856419 0.942178 0.641225 0.099 Uiso 1 1 calc R U . . .
C61 C 0.8753(4) 0.9867(5) 0.696(4) 0.150(9) Uani 1 1 d . . . . .
H61A H 0.877382 0.986718 0.889615 0.180 Uiso 1 1 calc R U . . .
H61B H 0.869364 1.001220 0.653685 0.180 Uiso 1 1 calc R U . . .
C62 C 0.9064(4) 0.9978(4) 0.571(5) 0.170(9) Uani 1 1 d . . . . .
H62A H 0.904446 0.987730 0.404513 0.255 Uiso 1 1 calc R U . . .
H62B H 0.918382 0.993872 0.693326 0.255 Uiso 1 1 calc R U . . .
H62C H 0.915836 1.018862 0.539542 0.255 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 C19 1.780(8) . ?
Se1 C15 1.865(8) . ?
C1 C6 1.420(10) . ?
C1 C2 1.428(10) . ?
C1 C10 1.428(11) . ?
S1 C12 1.876(7) . ?
S1 C16 1.915(7) . ?
C3 C2 1.356(12) . ?
C3 C4 1.380(10) . ?
C3 H3 0.9500 . ?
C2 H2 0.9500 . ?
C4 C5 1.348(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.416(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.425(10) . ?
C8 C7 1.344(12) . ?
C8 C9 1.421(9) . ?
C8 H8 0.9500 . ?
C7 H7 0.9500 . ?
C9 C10 1.432(9) . ?
C9 C13 1.499(10) . ?
C10 C11 1.434(10) . ?
C11 C12 1.334(10) . ?
C11 C47 1.513(9) . ?
C12 C13 1.421(9) . ?
C14 C13 1.342(10) . ?
C14 C15 1.454(11) . ?
C14 C31 1.543(10) . ?
C15 C16 1.374(9) . ?
C16 C17 1.462(12) . ?
C17 C18 1.383(11) . ?
C17 C55 1.477(11) . ?
C18 C22 1.442(12) . ?
C18 C19 1.513(10) . ?
C19 C20 1.407(10) . ?
C20 C21 1.461(10) . ?
C20 C39 1.504(9) . ?
C21 C22 1.379(9) . ?
C21 C26 1.439(10) . ?
C22 C23 1.417(11) . ?
C23 C24 1.366(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.423(10) . ?
C24 H24 0.9500 . ?
C25 C30 1.394(11) . ?
C25 C26 1.426(9) . ?
C26 C27 1.407(9) . ?
C27 C28 1.376(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.417(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.391(10) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.521(11) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.526(12) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.495(15) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.487(13) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.50(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.484(19) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.32(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.476(11) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.577(10) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.470(13) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.533(12) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.563(14) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.597(13) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.508(15) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.574(11) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.463(10) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.543(11) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.510(11) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.520(12) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.426(13) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.530(16) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.511(12) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.533(10) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.541(13) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.541(13) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.508(16) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.53(2) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.58(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 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
C19 Se1 C15 97.8(3) . . ?
C6 C1 C2 117.2(7) . . ?
C6 C1 C10 119.6(6) . . ?
C2 C1 C10 123.1(7) . . ?
C12 S1 C16 97.6(3) . . ?
C2 C3 C4 122.5(7) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
C3 C2 C1 120.0(7) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C5 C4 C3 119.6(7) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 120.8(7) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 119.8(6) . . ?
C5 C6 C7 121.0(6) . . ?
C1 C6 C7 119.2(7) . . ?
C7 C8 C9 120.3(6) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C8 C7 C6 122.0(7) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C8 C9 C10 120.2(6) . . ?
C8 C9 C13 133.4(6) . . ?
C10 C9 C13 106.3(6) . . ?
C1 C10 C11 132.4(6) . . ?
C1 C10 C9 118.6(6) . . ?
C11 C10 C9 109.0(6) . . ?
C12 C11 C10 106.7(6) . . ?
C12 C11 C47 120.9(7) . . ?
C10 C11 C47 132.3(7) . . ?
C11 C12 C13 114.9(6) . . ?
C11 C12 S1 121.3(5) . . ?
C13 C12 S1 123.8(6) . . ?
C13 C14 C15 123.9(6) . . ?
C13 C14 C31 120.5(7) . . ?
C15 C14 C31 115.5(6) . . ?
C14 C13 C12 126.0(7) . . ?
C14 C13 C9 130.8(6) . . ?
C12 C13 C9 103.0(6) . . ?
C16 C15 C14 125.8(6) . . ?
C16 C15 Se1 122.2(5) . . ?
C14 C15 Se1 111.8(5) . . ?
C15 C16 C17 129.4(6) . . ?
C15 C16 S1 122.8(5) . . ?
C17 C16 S1 107.8(5) . . ?
C18 C17 C55 119.0(8) . . ?
C18 C17 C16 121.7(7) . . ?
C55 C17 C16 119.1(7) . . ?
C17 C18 C22 134.8(7) . . ?
C17 C18 C19 119.8(8) . . ?
C22 C18 C19 105.3(6) . . ?
C20 C19 C18 108.2(7) . . ?
C20 C19 Se1 122.7(5) . . ?
C18 C19 Se1 129.0(6) . . ?
C19 C20 C21 106.6(6) . . ?
C19 C20 C39 119.7(7) . . ?
C21 C20 C39 133.6(7) . . ?
C22 C21 C26 121.3(6) . . ?
C22 C21 C20 110.6(7) . . ?
C26 C21 C20 128.1(6) . . ?
C21 C22 C23 120.5(8) . . ?
C21 C22 C18 109.1(6) . . ?
C23 C22 C18 130.3(7) . . ?
C24 C23 C22 119.8(7) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 121.2(7) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C30 C25 C24 120.0(7) . . ?
C30 C25 C26 120.0(7) . . ?
C24 C25 C26 120.0(7) . . ?
C27 C26 C25 117.2(7) . . ?
C27 C26 C21 125.6(6) . . ?
C25 C26 C21 117.2(6) . . ?
C28 C27 C26 122.8(6) . . ?
C28 C27 H27 118.6 . . ?
C26 C27 H27 118.6 . . ?
C27 C28 C29 119.3(7) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C30 C29 C28 119.0(8) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
C29 C30 C25 121.5(7) . . ?
C29 C30 H30 119.2 . . ?
C25 C30 H30 119.2 . . ?
C32 C31 C14 112.4(6) . . ?
C32 C31 H31A 109.1 . . ?
C14 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
C14 C31 H31B 109.1 . . ?
H31A C31 H31B 107.9 . . ?
C31 C32 C33 117.3(7) . . ?
C31 C32 H32A 108.0 . . ?
C33 C32 H32A 108.0 . . ?
C31 C32 H32B 108.0 . . ?
C33 C32 H32B 108.0 . . ?
H32A C32 H32B 107.2 . . ?
C34 C33 C32 116.5(8) . . ?
C34 C33 H33A 108.2 . . ?
C32 C33 H33A 108.2 . . ?
C34 C33 H33B 108.2 . . ?
C32 C33 H33B 108.2 . . ?
H33A C33 H33B 107.3 . . ?
C35 C34 C33 117.1(9) . . ?
C35 C34 H34A 108.0 . . ?
C33 C34 H34A 108.0 . . ?
C35 C34 H34B 108.0 . . ?
C33 C34 H34B 108.0 . . ?
H34A C34 H34B 107.3 . . ?
C34 C35 C36 117.1(11) . . ?
C34 C35 H35A 108.0 . . ?
C36 C35 H35A 108.0 . . ?
C34 C35 H35B 108.0 . . ?
C36 C35 H35B 108.0 . . ?
H35A C35 H35B 107.3 . . ?
C37 C36 C35 114.2(15) . . ?
C37 C36 H36A 108.7 . . ?
C35 C36 H36A 108.7 . . ?
C37 C36 H36B 108.7 . . ?
C35 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
C38 C37 C36 110(2) . . ?
C38 C37 H37A 109.7 . . ?
C36 C37 H37A 109.7 . . ?
C38 C37 H37B 109.7 . . ?
C36 C37 H37B 109.7 . . ?
H37A C37 H37B 108.2 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C20 112.9(7) . . ?
C40 C39 H39A 109.0 . . ?
C20 C39 H39A 109.0 . . ?
C40 C39 H39B 109.0 . . ?
C20 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
C39 C40 C41 115.5(7) . . ?
C39 C40 H40A 108.4 . . ?
C41 C40 H40A 108.4 . . ?
C39 C40 H40B 108.4 . . ?
C41 C40 H40B 108.4 . . ?
H40A C40 H40B 107.5 . . ?
C42 C41 C40 116.3(7) . . ?
C42 C41 H41A 108.2 . . ?
C40 C41 H41A 108.2 . . ?
C42 C41 H41B 108.2 . . ?
C40 C41 H41B 108.2 . . ?
H41A C41 H41B 107.4 . . ?
C41 C42 C43 113.6(8) . . ?
C41 C42 H42A 108.9 . . ?
C43 C42 H42A 108.9 . . ?
C41 C42 H42B 108.9 . . ?
C43 C42 H42B 108.9 . . ?
H42A C42 H42B 107.7 . . ?
C42 C43 C44 109.4(8) . . ?
C42 C43 H43A 109.8 . . ?
C44 C43 H43A 109.8 . . ?
C42 C43 H43B 109.8 . . ?
C44 C43 H43B 109.8 . . ?
H43A C43 H43B 108.2 . . ?
C43 C44 C45 108.5(9) . . ?
C43 C44 H44A 110.0 . . ?
C45 C44 H44A 110.0 . . ?
C43 C44 H44B 110.0 . . ?
C45 C44 H44B 110.0 . . ?
H44A C44 H44B 108.4 . . ?
C46 C45 C44 109.7(10) . . ?
C46 C45 H45A 109.7 . . ?
C44 C45 H45A 109.7 . . ?
C46 C45 H45B 109.7 . . ?
C44 C45 H45B 109.7 . . ?
H45A C45 H45B 108.2 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C11 C47 C48 113.9(6) . . ?
C11 C47 H47A 108.8 . . ?
C48 C47 H47A 108.8 . . ?
C11 C47 H47B 108.8 . . ?
C48 C47 H47B 108.8 . . ?
H47A C47 H47B 107.7 . . ?
C49 C48 C47 112.1(6) . . ?
C49 C48 H48A 109.2 . . ?
C47 C48 H48A 109.2 . . ?
C49 C48 H48B 109.2 . . ?
C47 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
C48 C49 C50 112.4(7) . . ?
C48 C49 H49A 109.1 . . ?
C50 C49 H49A 109.1 . . ?
C48 C49 H49B 109.1 . . ?
C50 C49 H49B 109.1 . . ?
H49A C49 H49B 107.9 . . ?
C51 C50 C49 115.3(7) . . ?
C51 C50 H50A 108.4 . . ?
C49 C50 H50A 108.4 . . ?
C51 C50 H50B 108.4 . . ?
C49 C50 H50B 108.4 . . ?
H50A C50 H50B 107.5 . . ?
C50 C51 C52 116.1(7) . . ?
C50 C51 H51A 108.3 . . ?
C52 C51 H51A 108.3 . . ?
C50 C51 H51B 108.3 . . ?
C52 C51 H51B 108.3 . . ?
H51A C51 H51B 107.4 . . ?
C53 C52 C51 117.4(8) . . ?
C53 C52 H52A 108.0 . . ?
C51 C52 H52A 108.0 . . ?
C53 C52 H52B 108.0 . . ?
C51 C52 H52B 108.0 . . ?
H52A C52 H52B 107.2 . . ?
C52 C53 C54 114.6(10) . . ?
C52 C53 H53A 108.6 . . ?
C54 C53 H53A 108.6 . . ?
C52 C53 H53B 108.6 . . ?
C54 C53 H53B 108.6 . . ?
H53A C53 H53B 107.6 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C17 C55 C56 111.7(7) . . ?
C17 C55 H55A 109.3 . . ?
C56 C55 H55A 109.3 . . ?
C17 C55 H55B 109.3 . . ?
C56 C55 H55B 109.3 . . ?
H55A C55 H55B 107.9 . . ?
C55 C56 C57 110.6(7) . . ?
C55 C56 H56A 109.5 . . ?
C57 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C57 C56 H56B 109.5 . . ?
H56A C56 H56B 108.1 . . ?
C56 C57 C58 110.1(8) . . ?
C56 C57 H57A 109.6 . . ?
C58 C57 H57A 109.6 . . ?
C56 C57 H57B 109.6 . . ?
C58 C57 H57B 109.6 . . ?
H57A C57 H57B 108.2 . . ?
C57 C58 C59 112.2(8) . . ?
C57 C58 H58A 109.2 . . ?
C59 C58 H58A 109.2 . . ?
C57 C58 H58B 109.2 . . ?
C59 C58 H58B 109.2 . . ?
H58A C58 H58B 107.9 . . ?
C60 C59 C58 111.4(9) . . ?
C60 C59 H59A 109.3 . . ?
C58 C59 H59A 109.3 . . ?
C60 C59 H59B 109.3 . . ?
C58 C59 H59B 109.3 . . ?
H59A C59 H59B 108.0 . . ?
C59 C60 C61 114.4(12) . . ?
C59 C60 H60A 108.7 . . ?
C61 C60 H60A 108.7 . . ?
C59 C60 H60B 108.7 . . ?
C61 C60 H60B 108.7 . . ?
H60A C60 H60B 107.6 . . ?
C60 C61 C62 119.3(19) . . ?
C60 C61 H61A 107.5 . . ?
C62 C61 H61A 107.5 . . ?
C60 C61 H61B 107.5 . . ?
C62 C61 H61B 107.5 . . ?
H61A C61 H61B 107.0 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 C3 C2 C1 2.9(12) . . . . ?
C6 C1 C2 C3 -1.9(11) . . . . ?
C10 C1 C2 C3 177.7(7) . . . . ?
C2 C3 C4 C5 -1.3(12) . . . . ?
C3 C4 C5 C6 -1.3(12) . . . . ?
C4 C5 C6 C1 2.2(11) . . . . ?
C4 C5 C6 C7 179.2(8) . . . . ?
C2 C1 C6 C5 -0.6(11) . . . . ?
C10 C1 C6 C5 179.8(7) . . . . ?
C2 C1 C6 C7 -177.7(7) . . . . ?
C10 C1 C6 C7 2.7(11) . . . . ?
C9 C8 C7 C6 -1.0(12) . . . . ?
C5 C6 C7 C8 -178.9(8) . . . . ?
C1 C6 C7 C8 -1.9(12) . . . . ?
C7 C8 C9 C10 2.9(11) . . . . ?
C7 C8 C9 C13 -179.4(8) . . . . ?
C6 C1 C10 C11 179.4(8) . . . . ?
C2 C1 C10 C11 -0.2(13) . . . . ?
C6 C1 C10 C9 -0.8(11) . . . . ?
C2 C1 C10 C9 179.6(7) . . . . ?
C8 C9 C10 C1 -2.0(11) . . . . ?
C13 C9 C10 C1 179.7(6) . . . . ?
C8 C9 C10 C11 177.9(7) . . . . ?
C13 C9 C10 C11 -0.4(8) . . . . ?
C1 C10 C11 C12 -178.5(8) . . . . ?
C9 C10 C11 C12 1.7(8) . . . . ?
C1 C10 C11 C47 -3.0(14) . . . . ?
C9 C10 C11 C47 177.2(7) . . . . ?
C10 C11 C12 C13 -2.5(9) . . . . ?
C47 C11 C12 C13 -178.6(6) . . . . ?
C10 C11 C12 S1 178.2(5) . . . . ?
C47 C11 C12 S1 2.1(10) . . . . ?
C16 S1 C12 C11 -179.5(6) . . . . ?
C16 S1 C12 C13 1.3(7) . . . . ?
C15 C14 C13 C12 2.5(12) . . . . ?
C31 C14 C13 C12 179.9(7) . . . . ?
C15 C14 C13 C9 176.5(7) . . . . ?
C31 C14 C13 C9 -6.1(12) . . . . ?
C11 C12 C13 C14 177.5(7) . . . . ?
S1 C12 C13 C14 -3.2(11) . . . . ?
C11 C12 C13 C9 2.2(9) . . . . ?
S1 C12 C13 C9 -178.6(5) . . . . ?
C8 C9 C13 C14 6.1(14) . . . . ?
C10 C9 C13 C14 -176.0(8) . . . . ?
C8 C9 C13 C12 -178.9(8) . . . . ?
C10 C9 C13 C12 -0.9(7) . . . . ?
C13 C14 C15 C16 0.4(11) . . . . ?
C31 C14 C15 C16 -177.1(6) . . . . ?
C13 C14 C15 Se1 176.0(6) . . . . ?
C31 C14 C15 Se1 -1.5(8) . . . . ?
C19 Se1 C15 C16 -2.3(6) . . . . ?
C19 Se1 C15 C14 -178.1(5) . . . . ?
C14 C15 C16 C17 176.8(9) . . . . ?
Se1 C15 C16 C17 1.6(10) . . . . ?
C14 C15 C16 S1 -2.1(9) . . . . ?
Se1 C15 C16 S1 -177.4(5) . . . . ?
C15 C16 C17 C18 0.2(12) . . . . ?
S1 C16 C17 C18 179.2(7) . . . . ?
C15 C16 C17 C55 176.0(7) . . . . ?
S1 C16 C17 C55 -4.9(9) . . . . ?
C55 C17 C18 C22 -1.0(15) . . . . ?
C16 C17 C18 C22 174.9(9) . . . . ?
C55 C17 C18 C19 -176.3(7) . . . . ?
C16 C17 C18 C19 -0.4(12) . . . . ?
C17 C18 C19 C20 179.4(7) . . . . ?
C22 C18 C19 C20 2.9(9) . . . . ?
C17 C18 C19 Se1 -1.1(12) . . . . ?
C22 C18 C19 Se1 -177.7(6) . . . . ?
C15 Se1 C19 C20 -178.4(6) . . . . ?
C15 Se1 C19 C18 2.2(7) . . . . ?
C18 C19 C20 C21 -0.8(8) . . . . ?
Se1 C19 C20 C21 179.8(5) . . . . ?
C18 C19 C20 C39 177.1(7) . . . . ?
Se1 C19 C20 C39 -2.4(10) . . . . ?
C19 C20 C21 C22 -1.8(8) . . . . ?
C39 C20 C21 C22 -179.2(8) . . . . ?
C19 C20 C21 C26 178.8(7) . . . . ?
C39 C20 C21 C26 1.5(13) . . . . ?
C26 C21 C22 C23 -0.7(11) . . . . ?
C20 C21 C22 C23 179.8(7) . . . . ?
C26 C21 C22 C18 -176.9(7) . . . . ?
C20 C21 C22 C18 3.7(9) . . . . ?
C17 C18 C22 C21 -179.7(9) . . . . ?
C19 C18 C22 C21 -4.0(9) . . . . ?
C17 C18 C22 C23 4.6(16) . . . . ?
C19 C18 C22 C23 -179.6(8) . . . . ?
C21 C22 C23 C24 -1.3(12) . . . . ?
C18 C22 C23 C24 173.9(8) . . . . ?
C22 C23 C24 C25 1.9(12) . . . . ?
C23 C24 C25 C30 -179.2(8) . . . . ?
C23 C24 C25 C26 -0.4(12) . . . . ?
C30 C25 C26 C27 -1.1(11) . . . . ?
C24 C25 C26 C27 -179.9(7) . . . . ?
C30 C25 C26 C21 177.2(7) . . . . ?
C24 C25 C26 C21 -1.6(10) . . . . ?
C22 C21 C26 C27 -179.7(7) . . . . ?
C20 C21 C26 C27 -0.4(12) . . . . ?
C22 C21 C26 C25 2.1(10) . . . . ?
C20 C21 C26 C25 -178.6(7) . . . . ?
C25 C26 C27 C28 -1.6(12) . . . . ?
C21 C26 C27 C28 -179.7(7) . . . . ?
C26 C27 C28 C29 4.0(12) . . . . ?
C27 C28 C29 C30 -3.7(12) . . . . ?
C28 C29 C30 C25 1.1(13) . . . . ?
C24 C25 C30 C29 -179.9(8) . . . . ?
C26 C25 C30 C29 1.3(12) . . . . ?
C13 C14 C31 C32 -89.4(9) . . . . ?
C15 C14 C31 C32 88.2(9) . . . . ?
C14 C31 C32 C33 -167.9(8) . . . . ?
C31 C32 C33 C34 -179.9(9) . . . . ?
C32 C33 C34 C35 -176.9(9) . . . . ?
C33 C34 C35 C36 -176.2(11) . . . . ?
C34 C35 C36 C37 177.4(13) . . . . ?
C35 C36 C37 C38 -167(3) . . . . ?
C19 C20 C39 C40 -83.1(9) . . . . ?
C21 C20 C39 C40 94.0(11) . . . . ?
C20 C39 C40 C41 165.7(7) . . . . ?
C39 C40 C41 C42 -170.5(8) . . . . ?
C40 C41 C42 C43 179.0(8) . . . . ?
C41 C42 C43 C44 177.9(8) . . . . ?
C42 C43 C44 C45 -177.8(9) . . . . ?
C43 C44 C45 C46 -177.5(10) . . . . ?
C12 C11 C47 C48 81.6(9) . . . . ?
C10 C11 C47 C48 -93.4(10) . . . . ?
C11 C47 C48 C49 -165.1(7) . . . . ?
C47 C48 C49 C50 174.1(7) . . . . ?
C48 C49 C50 C51 -179.5(8) . . . . ?
C49 C50 C51 C52 -177.9(8) . . . . ?
C50 C51 C52 C53 174.6(9) . . . . ?
C51 C52 C53 C54 -177.3(10) . . . . ?
C18 C17 C55 C56 90.5(10) . . . . ?
C16 C17 C55 C56 -85.4(10) . . . . ?
C17 C55 C56 C57 167.8(8) . . . . ?
C55 C56 C57 C58 -176.5(8) . . . . ?
C56 C57 C58 C59 -179.4(9) . . . . ?
C57 C58 C59 C60 175.6(10) . . . . ?
C58 C59 C60 C61 179.9(14) . . . . ?
C59 C60 C61 C62 173.4(18) . . . . ?

_refine_diff_density_max         3.029
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.104




####################################################################### 
# 
# 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_t
_database_code_depnum_ccdc_archive 'CCDC 2294533'
loop_
_audit_author_name
_audit_author_address
'Weinan Chen'
;Fudan University
China
;
_audit_update_record             
;
2023-09-12 deposited with the CCDC.	2023-11-22 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         'C62 H80 Se2 [+ solvent]'
_chemical_formula_sum            'C62 H80 Se2'
_chemical_formula_weight         983.18

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'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   53.438(3)
_cell_length_b                   53.438(3)
_cell_length_c                   5.104(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     12622(8)
_cell_formula_units_Z            9
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9897
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      68.49

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_F_000             4680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.898
_shelx_estimated_absorpt_T_min   0.751
_shelx_estimated_absorpt_T_max   0.804
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52421
_diffrn_reflns_av_unetI/netI     0.0740
_diffrn_reflns_av_R_equivalents  0.1876
_diffrn_reflns_limit_h_min       -64
_diffrn_reflns_limit_h_max       64
_diffrn_reflns_limit_k_min       -64
_diffrn_reflns_limit_k_max       63
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         2.864
_diffrn_reflns_theta_max         68.837
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5190
_reflns_number_gt                4328
_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       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+550.4270P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5190
_refine_ls_number_parameters     291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1351
_refine_ls_R_factor_gt           0.1205
_refine_ls_wR_factor_ref         0.2516
_refine_ls_wR_factor_gt          0.2438
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.44982(2) 0.47511(2) 0.53743(16) 0.0364(3) Uani 1 1 d . . . . .
C1 C 0.41997(18) 0.39214(18) -0.2035(14) 0.0314(18) Uani 1 1 d . . . . .
C2 C 0.3893(2) 0.37570(19) -0.2084(16) 0.039(2) Uani 1 1 d . . . . .
H2 H 0.378712 0.380140 -0.092123 0.047 Uiso 1 1 calc R U . . .
C3 C 0.3751(2) 0.3533(2) -0.3828(16) 0.041(2) Uani 1 1 d . . . . .
H3 H 0.355036 0.342439 -0.380302 0.049 Uiso 1 1 calc R U . . .
C4 C 0.3907(2) 0.34672(19) -0.5647(16) 0.039(2) Uani 1 1 d . . . . .
H4 H 0.380880 0.331848 -0.684666 0.047 Uiso 1 1 calc R U . . .
C5 C 0.4202(2) 0.3620(2) -0.5668(16) 0.040(2) Uani 1 1 d . . . . .
H5 H 0.430313 0.357236 -0.686224 0.048 Uiso 1 1 calc R U . . .
C6 C 0.43571(18) 0.38530(17) -0.3863(14) 0.0332(18) Uani 1 1 d . . . . .
C7 C 0.46623(19) 0.40065(18) -0.3856(15) 0.0367(19) Uani 1 1 d . . . . .
H7 H 0.476233 0.395528 -0.502787 0.044 Uiso 1 1 calc R U . . .
C8 C 0.48137(19) 0.42314(17) -0.2132(16) 0.0349(19) Uani 1 1 d . . . . .
H8 H 0.501461 0.432800 -0.212310 0.042 Uiso 1 1 calc R U . . .
C9 C 0.46656(18) 0.43147(18) -0.0392(14) 0.0315(18) Uani 1 1 d . . . . .
C10 C 0.43603(18) 0.41591(17) -0.0296(14) 0.0308(17) Uani 1 1 d . . . . .
C11 C 0.42632(17) 0.42873(16) 0.1724(14) 0.0287(16) Uani 1 1 d . . . . .
C12 C 0.45035(17) 0.45160(17) 0.2721(14) 0.0314(17) Uani 1 1 d . . . . .
C13 C 0.47721(17) 0.45529(16) 0.1572(14) 0.0299(17) Uani 1 1 d . . . . .
C14 C 0.50345(18) 0.47676(19) 0.2172(14) 0.0335(18) Uani 1 1 d . . . . .
C15 C 0.50961(18) 0.49827(17) 0.4226(14) 0.0318(18) Uani 1 1 d . . . . .
C16 C 0.39664(17) 0.42183(17) 0.2589(15) 0.0309(17) Uani 1 1 d . . . . .
H16A H 0.396849 0.424657 0.446798 0.037 Uiso 1 1 calc R U . . .
H16B H 0.383144 0.401622 0.223064 0.037 Uiso 1 1 calc R U . . .
C17 C 0.38580(19) 0.4404(2) 0.1231(16) 0.041(2) Uani 1 1 d . . . . .
H17A H 0.401404 0.460339 0.117536 0.049 Uiso 1 1 calc R U . . .
H17B H 0.380477 0.433837 -0.056063 0.049 Uiso 1 1 calc R U . . .
C18 C 0.36010(19) 0.4391(2) 0.2608(16) 0.040(2) Uani 1 1 d . . . . .
H18A H 0.364749 0.443635 0.444747 0.048 Uiso 1 1 calc R U . . .
H18B H 0.343867 0.419579 0.249578 0.048 Uiso 1 1 calc R U . . .
C19 C 0.3512(2) 0.4599(2) 0.1463(18) 0.045(2) Uani 1 1 d . . . . .
H19A H 0.367781 0.479282 0.150886 0.054 Uiso 1 1 calc R U . . .
H19B H 0.345971 0.454860 -0.035982 0.054 Uiso 1 1 calc R U . . .
C20 C 0.3264(2) 0.4599(2) 0.2857(18) 0.050(2) Uani 1 1 d . . . . .
H20A H 0.331839 0.465601 0.466580 0.060 Uiso 1 1 calc R U . . .
H20B H 0.309970 0.440449 0.285746 0.060 Uiso 1 1 calc R U . . .
C21 C 0.3172(2) 0.4803(3) 0.162(2) 0.057(3) Uani 1 1 d . . . . .
H21A H 0.333149 0.499960 0.174942 0.069 Uiso 1 1 calc R U . . .
H21B H 0.313288 0.475627 -0.022325 0.069 Uiso 1 1 calc R U . . .
C22 C 0.2909(2) 0.4788(3) 0.286(2) 0.063(3) Uani 1 1 d . . . . .
H22A H 0.294652 0.483429 0.471107 0.076 Uiso 1 1 calc R U . . .
H22B H 0.274790 0.459223 0.272500 0.076 Uiso 1 1 calc R U . . .
C23 C 0.2822(3) 0.4993(4) 0.162(3) 0.103(5) Uani 1 1 d . . . . .
H23A H 0.264817 0.496653 0.243000 0.154 Uiso 1 1 calc R U . . .
H23B H 0.278927 0.495291 -0.021962 0.154 Uiso 1 1 calc R U . . .
H23C H 0.297402 0.518908 0.186872 0.154 Uiso 1 1 calc R U . . .
C24 C 0.53027(17) 0.47854(18) 0.0884(15) 0.0319(18) Uani 1 1 d . . . . .
H24A H 0.545451 0.498626 0.080602 0.038 Uiso 1 1 calc R U . . .
H24B H 0.525529 0.471433 -0.089923 0.038 Uiso 1 1 calc R U . . .
C25 C 0.54173(19) 0.4610(2) 0.2359(16) 0.040(2) Uani 1 1 d . . . . .
H25A H 0.542736 0.465365 0.421410 0.048 Uiso 1 1 calc R U . . .
H25B H 0.528059 0.440590 0.213819 0.048 Uiso 1 1 calc R U . . .
C26 C 0.5712(2) 0.4670(3) 0.145(2) 0.057(3) Uani 1 1 d . . . . .
H26A H 0.569894 0.461179 -0.036575 0.069 Uiso 1 1 calc R U . . .
H26B H 0.584613 0.487633 0.154715 0.069 Uiso 1 1 calc R U . . .
C27 C 0.5826(2) 0.4513(3) 0.307(2) 0.060(3) Uani 1 1 d . . . . .
H27A H 0.569324 0.430712 0.292946 0.072 Uiso 1 1 calc R U . . .
H27B H 0.583139 0.456701 0.489298 0.072 Uiso 1 1 calc R U . . .
C28 C 0.6128(3) 0.4577(3) 0.226(3) 0.075(4) Uani 1 1 d . . . . .
H28A H 0.626457 0.477941 0.256522 0.090 Uiso 1 1 calc R U . . .
H28B H 0.612771 0.454109 0.039326 0.090 Uiso 1 1 calc R U . . .
C29 C 0.6231(3) 0.4392(4) 0.375(3) 0.099(5) Uani 1 1 d . . . . .
H29A H 0.624301 0.443620 0.560036 0.119 Uiso 1 1 calc R U . . .
H29B H 0.608965 0.418947 0.351993 0.119 Uiso 1 1 calc R U . . .
C30 C 0.6516(4) 0.4444(5) 0.283(4) 0.142(8) Uani 1 1 d . . . . .
H30A H 0.666056 0.464412 0.313848 0.171 Uiso 1 1 calc R U . . .
H30B H 0.650764 0.440700 0.096707 0.171 Uiso 1 1 calc R U . . .
C31 C 0.6600(6) 0.4248(7) 0.428(6) 0.234(16) Uani 1 1 d . . . . .
H31A H 0.662046 0.429330 0.611265 0.350 Uiso 1 1 calc R U . . .
H31B H 0.678016 0.427669 0.359920 0.350 Uiso 1 1 calc R U . . .
H31C H 0.645281 0.404987 0.403155 0.350 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 C12 1.857(8) . ?
Se1 C15 1.919(8) 10_666 ?
C1 C2 1.420(12) . ?
C1 C6 1.421(11) . ?
C1 C10 1.431(11) . ?
C2 C3 1.376(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.405(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.365(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.433(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.412(12) . ?
C7 C8 1.378(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.402(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.414(11) . ?
C9 C13 1.491(11) . ?
C10 C11 1.468(11) . ?
C11 C12 1.353(11) . ?
C11 C16 1.504(11) . ?
C12 C13 1.470(11) . ?
C13 C14 1.330(11) . ?
C14 C15 1.466(11) . ?
C14 C24 1.535(11) . ?
C15 C15 1.380(16) 10_666 ?
C16 C17 1.542(12) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.513(11) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.524(13) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.508(12) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.535(15) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.509(14) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.523(17) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.547(12) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.512(13) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.507(15) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.532(15) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.547(19) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.48(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.52(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 Se1 C15 100.7(3) . 10_666 ?
C2 C1 C6 118.5(7) . . ?
C2 C1 C10 123.7(8) . . ?
C6 C1 C10 117.8(7) . . ?
C3 C2 C1 120.9(8) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 120.4(9) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 120.5(8) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 120.5(8) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C7 C6 C1 120.6(7) . . ?
C7 C6 C5 120.3(8) . . ?
C1 C6 C5 119.1(8) . . ?
C8 C7 C6 120.8(8) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 120.2(8) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C10 120.3(7) . . ?
C8 C9 C13 131.4(8) . . ?
C10 C9 C13 108.3(7) . . ?
C9 C10 C1 120.2(7) . . ?
C9 C10 C11 108.8(7) . . ?
C1 C10 C11 130.9(8) . . ?
C12 C11 C10 106.8(7) . . ?
C12 C11 C16 121.3(7) . . ?
C10 C11 C16 131.8(7) . . ?
C11 C12 C13 113.1(7) . . ?
C11 C12 Se1 123.8(6) . . ?
C13 C12 Se1 123.0(6) . . ?
C14 C13 C12 124.2(7) . . ?
C14 C13 C9 132.8(8) . . ?
C12 C13 C9 102.9(6) . . ?
C13 C14 C15 124.6(8) . . ?
C13 C14 C24 120.3(8) . . ?
C15 C14 C24 114.9(7) . . ?
C15 C15 C14 128.6(10) 10_666 . ?
C15 C15 Se1 118.7(8) 10_666 10_666 ?
C14 C15 Se1 112.6(6) . 10_666 ?
C11 C16 C17 113.6(6) . . ?
C11 C16 H16A 108.9 . . ?
C17 C16 H16A 108.9 . . ?
C11 C16 H16B 108.9 . . ?
C17 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C18 C17 C16 112.7(7) . . ?
C18 C17 H17A 109.1 . . ?
C16 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
C16 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
C17 C18 C19 113.2(7) . . ?
C17 C18 H18A 108.9 . . ?
C19 C18 H18A 108.9 . . ?
C17 C18 H18B 108.9 . . ?
C19 C18 H18B 108.9 . . ?
H18A C18 H18B 107.8 . . ?
C20 C19 C18 114.5(8) . . ?
C20 C19 H19A 108.6 . . ?
C18 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
C18 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
C19 C20 C21 113.7(8) . . ?
C19 C20 H20A 108.8 . . ?
C21 C20 H20A 108.8 . . ?
C19 C20 H20B 108.8 . . ?
C21 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C22 C21 C20 114.4(9) . . ?
C22 C21 H21A 108.7 . . ?
C20 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
C20 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C21 C22 C23 113.5(10) . . ?
C21 C22 H22A 108.9 . . ?
C23 C22 H22A 108.9 . . ?
C21 C22 H22B 108.9 . . ?
C23 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C14 C24 C25 113.2(6) . . ?
C14 C24 H24A 108.9 . . ?
C25 C24 H24A 108.9 . . ?
C14 C24 H24B 108.9 . . ?
C25 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
C26 C25 C24 114.0(7) . . ?
C26 C25 H25A 108.7 . . ?
C24 C25 H25A 108.7 . . ?
C26 C25 H25B 108.7 . . ?
C24 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C27 C26 C25 112.5(8) . . ?
C27 C26 H26A 109.1 . . ?
C25 C26 H26A 109.1 . . ?
C27 C26 H26B 109.1 . . ?
C25 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
C26 C27 C28 113.9(10) . . ?
C26 C27 H27A 108.8 . . ?
C28 C27 H27A 108.8 . . ?
C26 C27 H27B 108.8 . . ?
C28 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
C27 C28 C29 113.5(11) . . ?
C27 C28 H28A 108.9 . . ?
C29 C28 H28A 108.9 . . ?
C27 C28 H28B 108.9 . . ?
C29 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C30 C29 C28 112.8(13) . . ?
C30 C29 H29A 109.0 . . ?
C28 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
C28 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C29 C30 C31 110.6(19) . . ?
C29 C30 H30A 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.1(12) . . . . ?
C10 C1 C2 C3 179.1(8) . . . . ?
C1 C2 C3 C4 -1.7(13) . . . . ?
C2 C3 C4 C5 1.6(14) . . . . ?
C3 C4 C5 C6 -1.0(14) . . . . ?
C2 C1 C6 C7 -178.7(8) . . . . ?
C10 C1 C6 C7 3.1(11) . . . . ?
C2 C1 C6 C5 -0.6(12) . . . . ?
C10 C1 C6 C5 -178.7(7) . . . . ?
C4 C5 C6 C7 178.7(8) . . . . ?
C4 C5 C6 C1 0.5(13) . . . . ?
C1 C6 C7 C8 -2.0(13) . . . . ?
C5 C6 C7 C8 179.9(8) . . . . ?
C6 C7 C8 C9 -1.3(13) . . . . ?
C7 C8 C9 C10 3.4(12) . . . . ?
C7 C8 C9 C13 -177.3(8) . . . . ?
C8 C9 C10 C1 -2.1(12) . . . . ?
C13 C9 C10 C1 178.4(7) . . . . ?
C8 C9 C10 C11 178.6(7) . . . . ?
C13 C9 C10 C11 -0.9(9) . . . . ?
C2 C1 C10 C9 -179.1(8) . . . . ?
C6 C1 C10 C9 -1.1(11) . . . . ?
C2 C1 C10 C11 0.0(13) . . . . ?
C6 C1 C10 C11 178.0(8) . . . . ?
C9 C10 C11 C12 1.8(9) . . . . ?
C1 C10 C11 C12 -177.4(8) . . . . ?
C9 C10 C11 C16 177.3(8) . . . . ?
C1 C10 C11 C16 -1.9(14) . . . . ?
C10 C11 C12 C13 -2.1(9) . . . . ?
C16 C11 C12 C13 -178.2(7) . . . . ?
C10 C11 C12 Se1 -179.5(5) . . . . ?
C16 C11 C12 Se1 4.4(11) . . . . ?
C15 Se1 C12 C11 179.4(7) 10_666 . . . ?
C15 Se1 C12 C13 2.3(7) 10_666 . . . ?
C11 C12 C13 C14 177.6(8) . . . . ?
Se1 C12 C13 C14 -5.0(11) . . . . ?
C11 C12 C13 C9 1.5(9) . . . . ?
Se1 C12 C13 C9 179.0(5) . . . . ?
C8 C9 C13 C14 4.8(15) . . . . ?
C10 C9 C13 C14 -175.9(9) . . . . ?
C8 C9 C13 C12 -179.7(8) . . . . ?
C10 C9 C13 C12 -0.3(8) . . . . ?
C12 C13 C14 C15 5.8(13) . . . . ?
C9 C13 C14 C15 -179.4(8) . . . . ?
C12 C13 C14 C24 179.3(7) . . . . ?
C9 C13 C14 C24 -5.9(14) . . . . ?
C13 C14 C15 C15 -4.4(16) . . . 10_666 ?
C24 C14 C15 C15 -178.2(10) . . . 10_666 ?
C13 C14 C15 Se1 177.4(7) . . . 10_666 ?
C24 C14 C15 Se1 3.6(9) . . . 10_666 ?
C12 C11 C16 C17 80.6(9) . . . . ?
C10 C11 C16 C17 -94.4(10) . . . . ?
C11 C16 C17 C18 -164.6(7) . . . . ?
C16 C17 C18 C19 173.8(8) . . . . ?
C17 C18 C19 C20 -177.8(8) . . . . ?
C18 C19 C20 C21 -178.2(9) . . . . ?
C19 C20 C21 C22 175.4(10) . . . . ?
C20 C21 C22 C23 179.6(12) . . . . ?
C13 C14 C24 C25 -86.9(9) . . . . ?
C15 C14 C24 C25 87.2(9) . . . . ?
C14 C24 C25 C26 -168.7(8) . . . . ?
C24 C25 C26 C27 175.6(9) . . . . ?
C25 C26 C27 C28 -178.2(10) . . . . ?
C26 C27 C28 C29 -174.3(12) . . . . ?
C27 C28 C29 C30 176.7(16) . . . . ?
C28 C29 C30 C31 -177.5(19) . . . . ?

_refine_diff_density_max         1.367
_refine_diff_density_min         -1.609
_refine_diff_density_rms         0.127




