# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

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

data_exp_1402
_audit_block_doi                 10.5517/ccdc.csd.cc222y04
_database_code_depnum_ccdc_archive 'CCDC 1909445'
loop_
_audit_author_name
_audit_author_address
'Maowei Qi'
;Nanjing Tech University
China
;
_audit_update_record             
;
2019-04-11 deposited with the CCDC.	2024-04-08 downloaded from the CCDC.
;
_audit_creation_date             2018-04-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H22 S4'
_chemical_formula_sum            'C42 H22 S4'
_chemical_formula_weight         654.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   5.9092(4)
_cell_length_b                   7.7202(5)
_cell_length_c                   61.940(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.022
_cell_angle_gamma                90
_cell_volume                     2825.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4708
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.3890
_cell_measurement_theta_min      2.8140
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.351
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       74
_diffrn_reflns_limit_l_min       -76
_diffrn_reflns_number            15221
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.329
_diffrn_reflns_theta_min         2.854
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5368
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      3.00  55.50   0.75    0.75    --   41.11 -99.00-120.00   70
  2  ω     49.00  76.00   0.75    0.75    --   41.11-125.00-180.00   36
  3  ω    108.00 170.25   0.75    0.75    --  106.95  30.00 -90.00   83
  4  ω    140.00 167.00   0.75    0.75    --  106.95  61.00 -30.00   36
  5  ω     92.00 122.00   0.75    0.75    --  106.95  61.00 -30.00   40
  6  ω     84.00 176.25   0.75    0.75    --  106.95  61.00-150.00  123
  7  ω     87.00 132.00   0.75    0.75    --  106.95 -61.00  60.00   60
  8  ω     89.00 171.50   0.75    0.75    --  106.95  30.00 150.00  110
  9  ω     31.00 136.00   0.75    0.75    --  106.95 -77.00  90.00  140
 10  ω    -93.00  -3.00   0.75    0.75    --  -41.11 125.00 -60.00  120
 11  ω   -112.00 -19.75   0.75    0.75    --  -41.11 -38.00   0.00  123
 12  ω     35.00 107.00   0.75    0.75    --   41.23  57.00 120.00   96
 13  ω     47.00 123.50   0.75    0.75    --  106.95 -61.00-150.00  102
 14  ω     61.00 114.25   0.75    0.75    --  106.95-125.00  90.00   71
 15  ω     53.00  95.00   0.75    0.75    --  106.95 -77.00 -30.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0364698000
_diffrn_orient_matrix_UB_12      -0.1238223000
_diffrn_orient_matrix_UB_13      0.0192272000
_diffrn_orient_matrix_UB_21      0.0937506000
_diffrn_orient_matrix_UB_22      -0.1516500000
_diffrn_orient_matrix_UB_23      -0.0135895000
_diffrn_orient_matrix_UB_31      0.2401450000
_diffrn_orient_matrix_UB_32      0.0402673000
_diffrn_orient_matrix_UB_33      0.0079933000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4689
_reflns_number_total             5599
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5599
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0764
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0564P)²+18.3620P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1830
_refine_ls_wR_factor_ref         0.1893
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C11(H11), C25(H25), C21(H21), C30(H30), C26(H26), C24(H24),
 C34(H34), C28(H28), C31(H31), C18(H18), C17(H17), C16(H16), C14(H14), C6(H6),
 C3(H3), C41(H41), C39(H39), C4(H4), C38(H38), C5(H5), C40(H40)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S2 S -0.00150(17) 0.53551(14) 0.89182(2) 0.0144(2) Uani 1 1 d . . . . .
S3 S 0.50401(17) 0.31560(14) 0.60678(2) 0.0149(2) Uani 1 1 d . . . . .
S1 S 0.57720(17) 0.31731(14) 0.91933(2) 0.0155(2) Uani 1 1 d . . . . .
S4 S -0.07315(17) 0.53880(14) 0.57950(2) 0.0154(2) Uani 1 1 d . . . . .
C23 C 0.4090(7) 0.3748(5) 0.73330(6) 0.0120(8) Uani 1 1 d . . . . .
C19 C 0.3067(6) 0.3948(5) 0.77128(6) 0.0096(7) Uani 1 1 d . . . . .
C2 C 0.1984(7) 0.4610(5) 0.93351(6) 0.0141(8) Uani 1 1 d . . . . .
C20 C 0.0931(7) 0.4719(5) 0.76536(6) 0.0112(8) Uani 1 1 d . . . . .
C13 C 0.4710(7) 0.3408(5) 0.84012(6) 0.0132(8) Uani 1 1 d . . . . .
H13 H 0.571023 0.297087 0.829886 0.016 Uiso 1 1 calc R . . . .
C29 C 0.2332(7) 0.4278(5) 0.66556(6) 0.0122(8) Uani 1 1 d . . . . .
C22 C 0.2005(7) 0.4521(5) 0.72726(6) 0.0127(8) Uani 1 1 d . . . . .
C11 C 0.1203(7) 0.4849(5) 0.84880(6) 0.0137(8) Uani 1 1 d . . . . .
H11 H -0.013019 0.539466 0.844619 0.016 Uiso 1 1 calc R . . . .
C27 C 0.2926(7) 0.4181(5) 0.68891(6) 0.0110(8) Uani 1 1 d . . . . .
C32 C 0.1250(7) 0.4568(5) 0.62124(6) 0.0134(8) Uani 1 1 d . . . . .
C25 C 0.5613(7) 0.3262(5) 0.71637(6) 0.0131(8) Uani 1 1 d . . . . .
H25 H 0.701478 0.279514 0.719952 0.016 Uiso 1 1 calc R . . . .
C21 C 0.0447(7) 0.5005(5) 0.74358(6) 0.0115(8) Uani 1 1 d . . . . .
H21 H -0.091708 0.552036 0.739724 0.014 Uiso 1 1 calc R . . . .
C9 C 0.3770(7) 0.3920(5) 0.87752(6) 0.0128(8) Uani 1 1 d . . . . .
C12 C 0.2664(7) 0.4176(5) 0.83316(6) 0.0123(8) Uani 1 1 d . . . . .
C30 C 0.0285(7) 0.5046(6) 0.65862(6) 0.0145(8) Uani 1 1 d . . . . .
H30 H -0.072265 0.546951 0.668886 0.017 Uiso 1 1 calc R . . . .
C15 C 0.2080(7) 0.4276(5) 0.80969(6) 0.0118(8) Uani 1 1 d . . . . .
C26 C 0.5067(7) 0.3466(5) 0.69529(6) 0.0151(8) Uani 1 1 d . . . . .
H26 H 0.609953 0.313590 0.684735 0.018 Uiso 1 1 calc R . . . .
C24 C 0.4584(7) 0.3473(5) 0.75507(6) 0.0126(8) Uani 1 1 d . . . . .
H24 H 0.595328 0.296310 0.758843 0.015 Uiso 1 1 calc R . . . .
C7 C 0.4009(7) 0.3819(6) 0.94065(7) 0.0153(8) Uani 1 1 d . . . . .
C34 C 0.3818(7) 0.3631(5) 0.64984(6) 0.0140(8) Uani 1 1 d . . . . .
H34 H 0.516194 0.309709 0.653916 0.017 Uiso 1 1 calc R . . . .
C28 C 0.1489(7) 0.4725(5) 0.70494(6) 0.0129(8) Uani 1 1 d . . . . .
H28 H 0.012872 0.524601 0.701091 0.015 Uiso 1 1 calc R . . . .
C10 C 0.1738(7) 0.4706(5) 0.87061(6) 0.0141(8) Uani 1 1 d . . . . .
C31 C -0.0257(7) 0.5184(5) 0.63704(6) 0.0138(8) Uani 1 1 d . . . . .
H31 H -0.162076 0.568623 0.632921 0.017 Uiso 1 1 calc R . . . .
C8 C 0.3823(7) 0.3907(5) 0.90069(6) 0.0130(8) Uani 1 1 d . . . . .
C18 C 0.3553(7) 0.3735(5) 0.79372(6) 0.0129(8) Uani 1 1 d . . . . .
H18 H 0.490826 0.321387 0.797725 0.015 Uiso 1 1 calc R . . . .
C35 C 0.3083(7) 0.3906(5) 0.58823(6) 0.0131(8) Uani 1 1 d . . . . .
C17 C -0.0613(7) 0.5195(5) 0.78219(6) 0.0125(8) Uani 1 1 d . . . . .
H17 H -0.202315 0.564664 0.778634 0.015 Uiso 1 1 calc R . . . .
C16 C -0.0038(7) 0.4992(5) 0.80335(6) 0.0137(8) Uani 1 1 d . . . . .
H16 H -0.106034 0.533096 0.813956 0.016 Uiso 1 1 calc R . . . .
C33 C 0.3266(7) 0.3795(5) 0.62810(6) 0.0130(8) Uani 1 1 d . . . . .
C1 C 0.1953(7) 0.4620(5) 0.91033(6) 0.0148(8) Uani 1 1 d . . . . .
C00Z C 0.3077(7) 0.3996(6) 0.56521(6) 0.0153(8) Uani 1 1 d . . . . .
C37 C 0.1082(7) 0.4805(6) 0.55809(7) 0.0148(8) Uani 1 1 d . . . . .
C14 C 0.5262(7) 0.3289(5) 0.86178(6) 0.0140(8) Uani 1 1 d . . . . .
H14 H 0.662791 0.279016 0.865909 0.017 Uiso 1 1 calc R . . . .
C36 C 0.1196(7) 0.4602(5) 0.59806(6) 0.0142(8) Uani 1 1 d . . . . .
C6 C 0.4472(8) 0.3632(6) 0.96255(7) 0.0184(9) Uani 1 1 d . . . . .
H6 H 0.578992 0.308921 0.967199 0.022 Uiso 1 1 calc R . . . .
C3 C 0.0424(7) 0.5227(6) 0.94872(7) 0.0180(9) Uani 1 1 d . . . . .
H3 H -0.092436 0.573458 0.944238 0.022 Uiso 1 1 calc R . . . .
C41 C 0.4661(7) 0.3427(6) 0.54978(7) 0.0171(9) Uani 1 1 d . . . . .
H41 H 0.599147 0.288803 0.554167 0.021 Uiso 1 1 calc R . . . .
C39 C 0.2237(8) 0.4502(6) 0.52142(7) 0.0220(10) Uani 1 1 d . . . . .
H39 H 0.198040 0.467298 0.506761 0.026 Uiso 1 1 calc R . . . .
C4 C 0.0913(8) 0.5074(6) 0.97044(7) 0.0207(9) Uani 1 1 d . . . . .
H4 H -0.009817 0.550399 0.980622 0.025 Uiso 1 1 calc R . . . .
C38 C 0.0642(8) 0.5074(6) 0.53628(7) 0.0208(10) Uani 1 1 d . . . . .
H38 H -0.067916 0.561963 0.531779 0.025 Uiso 1 1 calc R . . . .
C5 C 0.2916(8) 0.4278(6) 0.97727(7) 0.0214(10) Uani 1 1 d . . . . .
H5 H 0.320999 0.417913 0.991968 0.026 Uiso 1 1 calc R . . . .
C40 C 0.4227(8) 0.3673(6) 0.52814(7) 0.0213(10) Uani 1 1 d . . . . .
H40 H 0.526148 0.328527 0.517905 0.026 Uiso 1 1 calc R . . . .


_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
S2 C10 1.746(4) . ?
S2 C1 1.729(4) . ?
S3 C35 1.730(4) . ?
S3 C33 1.757(4) . ?
S1 C7 1.755(4) . ?
S1 C8 1.726(4) . ?
S4 C37 1.763(4) . ?
S4 C36 1.728(4) . ?
C23 C22 1.419(6) . ?
C23 C25 1.432(5) . ?
C23 C24 1.396(5) . ?
C19 C20 1.443(5) . ?
C19 C24 1.395(5) . ?
C19 C18 1.429(5) . ?
C2 C7 1.414(6) . ?
C2 C1 1.436(5) . ?
C2 C3 1.402(6) . ?
C20 C21 1.397(5) . ?
C20 C17 1.433(5) . ?
C13 H13 0.9300 . ?
C13 C12 1.414(6) . ?
C13 C14 1.384(5) . ?
C29 C27 1.490(5) . ?
C29 C30 1.415(6) . ?
C29 C34 1.403(6) . ?
C22 C21 1.417(5) . ?
C22 C28 1.424(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.398(6) . ?
C11 C10 1.392(5) . ?
C27 C26 1.436(6) . ?
C27 C28 1.372(6) . ?
C32 C31 1.406(6) . ?
C32 C33 1.399(6) . ?
C32 C36 1.436(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.354(6) . ?
C21 H21 0.9300 . ?
C9 C10 1.412(6) . ?
C9 C8 1.435(5) . ?
C9 C14 1.402(6) . ?
C12 C15 1.496(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.379(5) . ?
C15 C18 1.382(6) . ?
C15 C16 1.423(6) . ?
C26 H26 0.9300 . ?
C24 H24 0.9300 . ?
C7 C6 1.391(6) . ?
C34 H34 0.9300 . ?
C34 C33 1.391(5) . ?
C28 H28 0.9300 . ?
C31 H31 0.9300 . ?
C8 C1 1.372(6) . ?
C18 H18 0.9300 . ?
C35 C00Z 1.428(6) . ?
C35 C36 1.379(6) . ?
C17 H17 0.9300 . ?
C17 C16 1.363(6) . ?
C16 H16 0.9300 . ?
C00Z C37 1.405(6) . ?
C00Z C41 1.408(6) . ?
C37 C38 1.392(6) . ?
C14 H14 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.388(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.381(6) . ?
C41 H41 0.9300 . ?
C41 C40 1.378(6) . ?
C39 H39 0.9300 . ?
C39 C38 1.389(6) . ?
C39 C40 1.402(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.399(6) . ?
C38 H38 0.9300 . ?
C5 H5 0.9300 . ?
C40 H40 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S2 C10 90.3(2) . . ?
C35 S3 C33 90.36(19) . . ?
C8 S1 C7 90.8(2) . . ?
C36 S4 C37 90.6(2) . . ?
C22 C23 C25 117.6(4) . . ?
C24 C23 C22 120.0(4) . . ?
C24 C23 C25 122.4(4) . . ?
C24 C19 C20 119.2(4) . . ?
C24 C19 C18 122.8(4) . . ?
C18 C19 C20 118.1(4) . . ?
C7 C2 C1 109.0(4) . . ?
C3 C2 C7 119.5(4) . . ?
C3 C2 C1 131.4(4) . . ?
C21 C20 C19 119.3(4) . . ?
C21 C20 C17 122.2(4) . . ?
C17 C20 C19 118.5(4) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C14 C13 C12 121.7(4) . . ?
C30 C29 C27 121.1(4) . . ?
C34 C29 C27 120.6(4) . . ?
C34 C29 C30 118.3(4) . . ?
C23 C22 C28 119.2(4) . . ?
C21 C22 C23 119.1(4) . . ?
C21 C22 C28 121.6(4) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(4) . . ?
C26 C27 C29 119.6(3) . . ?
C28 C27 C29 122.8(4) . . ?
C28 C27 C26 117.6(4) . . ?
C31 C32 C36 132.5(4) . . ?
C33 C32 C31 118.2(4) . . ?
C33 C32 C36 109.3(4) . . ?
C23 C25 H25 119.1 . . ?
C26 C25 C23 121.7(4) . . ?
C26 C25 H25 119.1 . . ?
C20 C21 C22 121.0(4) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C10 C9 C8 108.9(4) . . ?
C14 C9 C10 118.2(4) . . ?
C14 C9 C8 132.8(4) . . ?
C13 C12 C15 121.0(4) . . ?
C11 C12 C13 118.2(4) . . ?
C11 C12 C15 120.8(4) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 C29 121.7(4) . . ?
C31 C30 H30 119.2 . . ?
C18 C15 C12 122.3(4) . . ?
C18 C15 C16 118.3(4) . . ?
C16 C15 C12 119.4(4) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 C27 121.3(4) . . ?
C25 C26 H26 119.3 . . ?
C23 C24 H24 119.3 . . ?
C19 C24 C23 121.4(4) . . ?
C19 C24 H24 119.3 . . ?
C2 C7 S1 112.9(3) . . ?
C6 C7 S1 126.0(3) . . ?
C6 C7 C2 121.1(4) . . ?
C29 C34 H34 120.2 . . ?
C33 C34 C29 119.5(4) . . ?
C33 C34 H34 120.2 . . ?
C22 C28 H28 118.8 . . ?
C27 C28 C22 122.4(4) . . ?
C27 C28 H28 118.8 . . ?
C11 C10 S2 124.9(3) . . ?
C11 C10 C9 121.4(4) . . ?
C9 C10 S2 113.6(3) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 C32 120.1(4) . . ?
C30 C31 H31 119.9 . . ?
C9 C8 S1 133.3(3) . . ?
C1 C8 S1 112.2(3) . . ?
C1 C8 C9 114.5(4) . . ?
C19 C18 H18 118.8 . . ?
C15 C18 C19 122.3(4) . . ?
C15 C18 H18 118.8 . . ?
C00Z C35 S3 132.9(3) . . ?
C36 C35 S3 112.2(3) . . ?
C36 C35 C00Z 114.8(4) . . ?
C20 C17 H17 119.6 . . ?
C16 C17 C20 120.8(4) . . ?
C16 C17 H17 119.6 . . ?
C15 C16 H16 119.0 . . ?
C17 C16 C15 121.9(4) . . ?
C17 C16 H16 119.0 . . ?
C32 C33 S3 113.6(3) . . ?
C34 C33 S3 124.2(3) . . ?
C34 C33 C32 122.2(4) . . ?
C2 C1 S2 132.3(3) . . ?
C8 C1 S2 112.7(3) . . ?
C8 C1 C2 115.0(4) . . ?
C37 C00Z C35 109.7(4) . . ?
C37 C00Z C41 118.9(4) . . ?
C41 C00Z C35 131.4(4) . . ?
C00Z C37 S4 112.8(3) . . ?
C38 C37 S4 125.3(3) . . ?
C38 C37 C00Z 121.9(4) . . ?
C13 C14 C9 120.2(4) . . ?
C13 C14 H14 119.9 . . ?
C9 C14 H14 119.9 . . ?
C32 C36 S4 133.3(3) . . ?
C35 C36 S4 112.1(3) . . ?
C35 C36 C32 114.6(4) . . ?
C7 C6 H6 120.9 . . ?
C5 C6 C7 118.2(4) . . ?
C5 C6 H6 120.9 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.2(4) . . ?
C4 C3 H3 120.4 . . ?
C00Z C41 H41 120.2 . . ?
C40 C41 C00Z 119.6(4) . . ?
C40 C41 H41 120.2 . . ?
C38 C39 H39 119.4 . . ?
C38 C39 C40 121.2(4) . . ?
C40 C39 H39 119.4 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(4) . . ?
C5 C4 H4 119.7 . . ?
C37 C38 H38 121.0 . . ?
C39 C38 C37 118.0(4) . . ?
C39 C38 H38 121.0 . . ?
C6 C5 C4 121.3(4) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C41 C40 C39 120.5(4) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?

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
S3 C35 C00Z C37 -177.3(4) . . . . ?
S3 C35 C00Z C41 3.0(8) . . . . ?
S3 C35 C36 S4 178.8(2) . . . . ?
S3 C35 C36 C32 0.3(5) . . . . ?
S1 C7 C6 C5 177.6(4) . . . . ?
S1 C8 C1 S2 -179.9(2) . . . . ?
S1 C8 C1 C2 -0.2(5) . . . . ?
S4 C37 C38 C39 -178.7(4) . . . . ?
C23 C22 C21 C20 -0.5(6) . . . . ?
C23 C22 C28 C27 0.8(6) . . . . ?
C23 C25 C26 C27 0.0(7) . . . . ?
C19 C20 C21 C22 1.1(6) . . . . ?
C19 C20 C17 C16 2.8(6) . . . . ?
C2 C7 C6 C5 -1.4(7) . . . . ?
C2 C3 C4 C5 -1.4(7) . . . . ?
C20 C19 C24 C23 0.8(6) . . . . ?
C20 C19 C18 C15 -1.5(6) . . . . ?
C20 C17 C16 C15 -1.2(6) . . . . ?
C13 C12 C15 C18 -4.3(6) . . . . ?
C13 C12 C15 C16 177.3(4) . . . . ?
C29 C27 C26 C25 -176.1(4) . . . . ?
C29 C27 C28 C22 175.7(4) . . . . ?
C29 C30 C31 C32 -0.6(7) . . . . ?
C29 C34 C33 S3 176.2(3) . . . . ?
C29 C34 C33 C32 -0.9(6) . . . . ?
C22 C23 C25 C26 -2.5(6) . . . . ?
C22 C23 C24 C19 -0.2(6) . . . . ?
C11 C12 C15 C18 175.3(4) . . . . ?
C11 C12 C15 C16 -3.0(6) . . . . ?
C27 C29 C30 C31 178.3(4) . . . . ?
C27 C29 C34 C33 -177.6(4) . . . . ?
C25 C23 C22 C21 179.5(4) . . . . ?
C25 C23 C22 C28 2.1(6) . . . . ?
C25 C23 C24 C19 -179.6(4) . . . . ?
C21 C20 C17 C16 -176.2(4) . . . . ?
C21 C22 C28 C27 -176.5(4) . . . . ?
C9 C8 C1 S2 0.1(5) . . . . ?
C9 C8 C1 C2 179.8(4) . . . . ?
C12 C13 C14 C9 0.8(6) . . . . ?
C12 C11 C10 S2 -175.4(3) . . . . ?
C12 C11 C10 C9 1.4(6) . . . . ?
C12 C15 C18 C19 -175.3(4) . . . . ?
C12 C15 C16 C17 176.7(4) . . . . ?
C30 C29 C27 C26 -177.1(4) . . . . ?
C30 C29 C27 C28 4.0(6) . . . . ?
C30 C29 C34 C33 1.4(6) . . . . ?
C26 C27 C28 C22 -3.3(6) . . . . ?
C24 C23 C22 C21 0.0(6) . . . . ?
C24 C23 C22 C28 -177.4(4) . . . . ?
C24 C23 C25 C26 177.0(4) . . . . ?
C24 C19 C20 C21 -1.2(6) . . . . ?
C24 C19 C20 C17 179.8(4) . . . . ?
C24 C19 C18 C15 177.2(4) . . . . ?
C7 S1 C8 C9 -179.3(4) . . . . ?
C7 S1 C8 C1 0.7(4) . . . . ?
C7 C2 C1 S2 179.0(4) . . . . ?
C7 C2 C1 C8 -0.6(5) . . . . ?
C7 C2 C3 C4 0.9(7) . . . . ?
C7 C6 C5 C4 1.0(7) . . . . ?
C34 C29 C27 C26 1.9(6) . . . . ?
C34 C29 C27 C28 -177.1(4) . . . . ?
C34 C29 C30 C31 -0.7(6) . . . . ?
C28 C22 C21 C20 176.8(4) . . . . ?
C28 C27 C26 C25 2.9(6) . . . . ?
C10 S2 C1 C2 179.8(5) . . . . ?
C10 S2 C1 C8 -0.6(4) . . . . ?
C10 C11 C12 C13 -2.1(6) . . . . ?
C10 C11 C12 C15 178.3(4) . . . . ?
C10 C9 C8 S1 -179.5(3) . . . . ?
C10 C9 C8 C1 0.5(5) . . . . ?
C10 C9 C14 C13 -1.5(6) . . . . ?
C31 C32 C33 S3 -177.7(3) . . . . ?
C31 C32 C33 C34 -0.4(6) . . . . ?
C31 C32 C36 S4 -0.7(8) . . . . ?
C31 C32 C36 C35 177.5(4) . . . . ?
C8 S1 C7 C2 -1.0(3) . . . . ?
C8 S1 C7 C6 179.8(4) . . . . ?
C8 C9 C10 S2 -0.9(4) . . . . ?
C8 C9 C10 C11 -178.1(4) . . . . ?
C8 C9 C14 C13 176.6(4) . . . . ?
C18 C19 C20 C21 177.5(4) . . . . ?
C18 C19 C20 C17 -1.4(6) . . . . ?
C18 C19 C24 C23 -177.9(4) . . . . ?
C18 C15 C16 C17 -1.8(6) . . . . ?
C35 S3 C33 C32 -0.4(3) . . . . ?
C35 S3 C33 C34 -177.7(4) . . . . ?
C35 C00Z C37 S4 -1.1(5) . . . . ?
C35 C00Z C37 C38 179.5(4) . . . . ?
C35 C00Z C41 C40 179.7(4) . . . . ?
C17 C20 C21 C22 -180.0(4) . . . . ?
C16 C15 C18 C19 3.1(6) . . . . ?
C33 S3 C35 C00Z 177.6(4) . . . . ?
C33 S3 C35 C36 0.1(3) . . . . ?
C33 C32 C31 C30 1.1(6) . . . . ?
C33 C32 C36 S4 -178.7(4) . . . . ?
C33 C32 C36 C35 -0.6(5) . . . . ?
C1 S2 C10 C11 177.9(4) . . . . ?
C1 S2 C10 C9 0.9(3) . . . . ?
C1 C2 C7 S1 1.1(5) . . . . ?
C1 C2 C7 C6 -179.7(4) . . . . ?
C1 C2 C3 C4 -178.8(5) . . . . ?
C00Z C35 C36 S4 0.8(5) . . . . ?
C00Z C35 C36 C32 -177.7(4) . . . . ?
C00Z C37 C38 C39 0.6(7) . . . . ?
C00Z C41 C40 C39 0.8(7) . . . . ?
C37 S4 C36 C32 177.0(4) . . . . ?
C37 S4 C36 C35 -1.2(3) . . . . ?
C37 C00Z C41 C40 0.0(6) . . . . ?
C14 C13 C12 C11 1.0(6) . . . . ?
C14 C13 C12 C15 -179.3(4) . . . . ?
C14 C9 C10 S2 177.6(3) . . . . ?
C14 C9 C10 C11 0.4(6) . . . . ?
C14 C9 C8 S1 2.3(8) . . . . ?
C14 C9 C8 C1 -177.7(4) . . . . ?
C36 S4 C37 C00Z 1.3(3) . . . . ?
C36 S4 C37 C38 -179.3(4) . . . . ?
C36 C32 C31 C30 -176.8(4) . . . . ?
C36 C32 C33 S3 0.6(5) . . . . ?
C36 C32 C33 C34 178.0(4) . . . . ?
C36 C35 C00Z C37 0.2(5) . . . . ?
C36 C35 C00Z C41 -179.5(4) . . . . ?
C3 C2 C7 S1 -178.7(3) . . . . ?
C3 C2 C7 C6 0.5(7) . . . . ?
C3 C2 C1 S2 -1.2(8) . . . . ?
C3 C2 C1 C8 179.1(5) . . . . ?
C3 C4 C5 C6 0.5(7) . . . . ?
C41 C00Z C37 S4 178.6(3) . . . . ?
C41 C00Z C37 C38 -0.7(7) . . . . ?
C38 C39 C40 C41 -0.9(7) . . . . ?
C40 C39 C38 C37 0.3(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.598
_oxdiff_exptl_absorpt_empirical_full_min 0.720
####################################################################### 
# 
# 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_333_a
_audit_block_doi                 10.5517/ccdc.csd.cc222y15
_database_code_depnum_ccdc_archive 'CCDC 1909446'
loop_
_audit_author_name
_audit_author_address
'Maowei Qi'
;Nanjing Tech University
China
;
_audit_update_record             
;
2019-04-11 deposited with the CCDC.	2024-04-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H27 S2'
_chemical_formula_weight         595.76

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

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   5.997(8)
_cell_length_b                   7.699(11)
_cell_length_c                   59.33(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2739(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1244
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3166
_diffrn_reflns_av_R_equivalents  0.1540
_diffrn_reflns_av_sigmaI/netI    0.1451
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -67
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         0.69
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2238
_reflns_number_gt                1396
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2238
_refine_ls_number_parameters     397
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1820
_refine_ls_R_factor_gt           0.1362
_refine_ls_wR_factor_ref         0.4214
_refine_ls_wR_factor_gt          0.3852
_refine_ls_goodness_of_fit_ref   1.452
_refine_ls_restrained_S_all      1.450
_refine_ls_shift/su_max          0.003
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.4619(5) 0.5168(6) 0.26523(6) 0.0481(16) Uani 1 1 d . . .
S2 S 1.0374(5) 0.2966(6) 0.23764(6) 0.0469(15) Uani 1 1 d . . .
C15 C 0.8836(19) 0.348(2) 0.4094(2) 0.045(5) Uani 1 1 d . . .
H15 H 1.0196 0.2976 0.4057 0.054 Uiso 1 1 calc R . .
C18 C 0.985(3) 0.343(2) 0.4499(3) 0.063(5) Uani 1 1 d . . .
H18 H 1.1237 0.2952 0.4469 0.075 Uiso 1 1 calc R . .
C20 C 0.9313(18) 0.3520(17) 0.1924(2) 0.031(3) Uani 1 1 d U . .
H20 H 1.0669 0.3027 0.1883 0.037 Uiso 1 1 calc R . .
C22 C 0.857(2) 0.4112(19) 0.1516(2) 0.041(4) Uani 1 1 d U . .
C24 C 0.927(2) 0.376(2) 0.4713(3) 0.060(5) Uani 1 1 d . . .
H24 H 1.0245 0.3464 0.4829 0.072 Uiso 1 1 calc R . .
C25 C 0.435(2) 0.489(2) 0.3574(2) 0.059(5) Uani 1 1 d . . .
H25 H 0.3339 0.5195 0.3462 0.071 Uiso 1 1 calc R . .
C28 C 0.8419(19) 0.365(2) 0.2570(2) 0.048(5) Uani 1 1 d . . .
C29 C 0.628(2) 0.449(2) 0.2876(2) 0.040(4) Uani 1 1 d . . .
C33 C 0.967(2) 0.307(2) 0.2976(2) 0.044(4) Uani 1 1 d . . .
H33 H 1.0956 0.2478 0.2936 0.053 Uiso 1 1 calc R . .
C43 C 0.667(2) 0.441(2) 0.2220(2) 0.049(5) Uani 1 1 d . . .
C45 C 0.832(2) 0.3762(19) 0.2809(2) 0.036(4) Uani 1 1 d . . .
C49 C 0.7140(18) 0.406(2) 0.3271(2) 0.046(5) Uani 1 1 d . . .
C50 C 0.377(2) 0.509(2) 0.3793(2) 0.061(5) Uani 1 1 d . . .
H50 H 0.2354 0.5497 0.3827 0.073 Uiso 1 1 calc R . .
C52 C 0.9137(18) 0.326(2) 0.3205(2) 0.040(4) Uani 1 1 d . . .
H52 H 1.0117 0.2850 0.3314 0.049 Uiso 1 1 calc R . .
C54 C 0.786(2) 0.363(2) 0.3685(2) 0.048(5) Uani 1 1 d . . .
H54 H 0.9166 0.3053 0.3648 0.058 Uiso 1 1 calc R . .
C55 C 0.6586(19) 0.4432(19) 0.2464(2) 0.029(4) Uani 1 1 d . . .
C56 C 0.7343(17) 0.3891(18) 0.3918(2) 0.032(4) Uani 1 1 d . . .
C57 C 0.8715(19) 0.3616(18) 0.2148(2) 0.035(4) Uani 1 1 d . . .
C58 C 0.652(2) 0.4199(19) 0.3512(2) 0.042(4) Uani 1 1 d . . .
C59 C 0.837(2) 0.3798(19) 0.4318(2) 0.037(4) Uani 1 1 d . . .
C62 C 0.525(2) 0.5031(18) 0.2052(2) 0.039(4) Uani 1 1 d . . .
H62 H 0.3879 0.5501 0.2094 0.046 Uiso 1 1 calc R . .
C63 C 1.066(2) 0.3376(19) 0.1451(2) 0.045(4) Uani 1 1 d . . .
H63 H 1.1626 0.2988 0.1563 0.054 Uiso 1 1 calc R . .
C64 C 0.7888(18) 0.4161(17) 0.1761(2) 0.030(4) Uani 1 1 d U . .
C70 C 1.1268(19) 0.3226(19) 0.1232(2) 0.044(4) Uani 1 1 d . . .
H70 H 1.2671 0.2791 0.1196 0.053 Uiso 1 1 calc R . .
C71 C 0.6198(19) 0.502(2) 0.0941(2) 0.045(4) Uani 1 1 d . . .
H71 H 0.4827 0.5498 0.0979 0.054 Uiso 1 1 calc R . .
C72 C 0.671(2) 0.475(2) 0.0712(2) 0.051(5) Uani 1 1 d . . .
C74 C 0.7675(18) 0.460(2) 0.1107(2) 0.049(5) Uani 1 1 d . . .
C83 C 0.937(2) 0.364(2) 0.0418(3) 0.064(5) Uani 1 1 d . . .
H83 H 1.0714 0.3139 0.0376 0.077 Uiso 1 1 calc R . .
C85 C 1.033(2) 0.350(2) 0.0829(2) 0.053(5) Uani 1 1 d . . .
H85 H 1.1716 0.3048 0.0791 0.063 Uiso 1 1 calc R . .
C89 C 0.783(2) 0.415(2) 0.0259(2) 0.055(5) Uani 1 1 d . . .
H89 H 0.8147 0.3953 0.0107 0.066 Uiso 1 1 calc R . .
C92 C 0.882(2) 0.392(2) 0.0655(2) 0.055(5) Uani 1 1 d . . .
C94 C 0.582(2) 0.494(2) 0.0315(3) 0.059(5) Uani 1 1 d . . .
H94 H 0.4835 0.5270 0.0202 0.071 Uiso 1 1 calc R . .
C98 C 0.529(2) 0.523(2) 0.0537(3) 0.059(5) Uani 1 1 d . . .
H98 H 0.3941 0.5770 0.0571 0.071 Uiso 1 1 calc R . .
C100 C 0.9805(18) 0.372(2) 0.1056(2) 0.044(4) Uani 1 1 d . . .
C103 C 0.715(2) 0.472(2) 0.1347(2) 0.046(4) Uani 1 1 d . . .
H103 H 0.5804 0.5220 0.1389 0.055 Uiso 1 1 calc R . .
C104 C 0.572(2) 0.469(2) 0.3106(2) 0.047(5) Uani 1 1 d . . .
H104 H 0.4406 0.5247 0.3147 0.057 Uiso 1 1 calc R . .
C106 C 0.721(2) 0.455(2) 0.4767(3) 0.068(5) Uani 1 1 d . . .
H106 H 0.6849 0.4760 0.4917 0.082 Uiso 1 1 calc R . .
C108 C 0.5281(17) 0.469(2) 0.3976(2) 0.040(4) Uani 1 1 d . . .
C132 C 0.629(2) 0.467(2) 0.4375(2) 0.039(4) Uani 1 1 d . . .
C140 C 0.482(2) 0.508(2) 0.4199(3) 0.061(6) Uani 1 1 d . . .
H140 H 0.3481 0.5633 0.4234 0.074 Uiso 1 1 calc R . .
C147 C 0.5801(17) 0.498(2) 0.1825(2) 0.053(5) Uani 1 1 d . . .
H147 H 0.4860 0.5450 0.1716 0.063 Uiso 1 1 calc R . .
C157 C 0.575(2) 0.502(2) 0.4603(2) 0.059(5) Uani 1 1 d . . .
H157 H 0.4411 0.5556 0.4639 0.071 Uiso 1 1 calc R . .


_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 C55 1.721(13) . ?
S1 C29 1.740(14) . ?
S2 C28 1.722(13) . ?
S2 C57 1.755(14) . ?
C15 C59 1.380(17) . ?
C15 C56 1.412(16) . ?
C15 H15 0.9300 . ?
C18 C24 1.343(19) . ?
C18 C59 1.421(18) . ?
C18 H18 0.9300 . ?
C20 C57 1.376(16) . ?
C20 C64 1.381(16) . ?
C20 H20 0.9300 . ?
C22 C103 1.395(18) . ?
C22 C63 1.427(18) . ?
C22 C64 1.513(17) . ?
C24 C106 1.414(19) . ?
C24 H24 0.9300 . ?
C25 C50 1.351(18) . ?
C25 C58 1.455(17) . ?
C25 H25 0.9300 . ?
C28 C55 1.402(18) . ?
C28 C45 1.425(16) . ?
C29 C45 1.403(17) . ?
C29 C104 1.411(17) . ?
C33 C45 1.387(17) . ?
C33 C52 1.401(17) . ?
C33 H33 0.9300 . ?
C43 C62 1.396(18) . ?
C43 C57 1.435(16) . ?
C43 C55 1.448(18) . ?
C49 C104 1.383(17) . ?
C49 C52 1.403(17) . ?
C49 C58 1.483(17) . ?
C50 C108 1.447(18) . ?
C50 H50 0.9300 . ?
C52 H52 0.9300 . ?
C54 C58 1.369(18) . ?
C54 C56 1.430(17) . ?
C54 H54 0.9300 . ?
C56 C108 1.425(16) . ?
C59 C132 1.457(17) . ?
C62 C147 1.389(17) . ?
C62 H62 0.9300 . ?
C63 C70 1.360(17) . ?
C63 H63 0.9300 . ?
C64 C147 1.450(16) . ?
C70 C100 1.416(17) . ?
C70 H70 0.9300 . ?
C71 C74 1.368(18) . ?
C71 C72 1.407(19) . ?
C71 H71 0.9300 . ?
C72 C98 1.394(19) . ?
C72 C92 1.457(19) . ?
C74 C103 1.458(18) . ?
C74 C100 1.476(17) . ?
C83 C89 1.376(18) . ?
C83 C92 1.463(18) . ?
C83 H83 0.9300 . ?
C85 C100 1.392(18) . ?
C85 C92 1.409(19) . ?
C85 H85 0.9300 . ?
C89 C94 1.390(18) . ?
C89 H89 0.9300 . ?
C94 C98 1.375(19) . ?
C94 H94 0.9300 . ?
C98 H98 0.9300 . ?
C103 H103 0.9300 . ?
C104 H104 0.9300 . ?
C106 C157 1.360(19) . ?
C106 H106 0.9300 . ?
C108 C140 1.386(19) . ?
C132 C140 1.399(19) . ?
C132 C157 1.416(17) . ?
C140 H140 0.9300 . ?
C147 H147 0.9300 . ?
C157 H157 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C55 S1 C29 90.4(6) . . ?
C28 S2 C57 92.4(6) . . ?
C59 C15 C56 123.1(12) . . ?
C59 C15 H15 118.5 . . ?
C56 C15 H15 118.5 . . ?
C24 C18 C59 121.3(15) . . ?
C24 C18 H18 119.4 . . ?
C59 C18 H18 119.4 . . ?
C57 C20 C64 119.6(11) . . ?
C57 C20 H20 120.2 . . ?
C64 C20 H20 120.2 . . ?
C103 C22 C63 118.3(13) . . ?
C103 C22 C64 121.3(12) . . ?
C63 C22 C64 120.3(13) . . ?
C18 C24 C106 121.4(15) . . ?
C18 C24 H24 119.3 . . ?
C106 C24 H24 119.3 . . ?
C50 C25 C58 120.7(14) . . ?
C50 C25 H25 119.6 . . ?
C58 C25 H25 119.6 . . ?
C55 C28 C45 112.7(12) . . ?
C55 C28 S2 111.5(9) . . ?
C45 C28 S2 135.4(11) . . ?
C45 C29 C104 121.6(13) . . ?
C45 C29 S1 113.6(11) . . ?
C104 C29 S1 124.8(10) . . ?
C45 C33 C52 121.4(13) . . ?
C45 C33 H33 119.3 . . ?
C52 C33 H33 119.3 . . ?
C62 C43 C57 117.1(13) . . ?
C62 C43 C55 133.4(11) . . ?
C57 C43 C55 109.4(13) . . ?
C33 C45 C29 117.3(12) . . ?
C33 C45 C28 131.7(13) . . ?
C29 C45 C28 110.2(12) . . ?
C104 C49 C52 118.7(12) . . ?
C104 C49 C58 120.3(11) . . ?
C52 C49 C58 120.9(12) . . ?
C25 C50 C108 122.6(13) . . ?
C25 C50 H50 118.7 . . ?
C108 C50 H50 118.7 . . ?
C49 C52 C33 120.7(13) . . ?
C49 C52 H52 119.7 . . ?
C33 C52 H52 119.7 . . ?
C58 C54 C56 123.6(13) . . ?
C58 C54 H54 118.2 . . ?
C56 C54 H54 118.2 . . ?
C28 C55 C43 114.5(12) . . ?
C28 C55 S1 112.8(10) . . ?
C43 C55 S1 132.6(10) . . ?
C15 C56 C108 117.8(12) . . ?
C15 C56 C54 123.3(11) . . ?
C108 C56 C54 118.8(12) . . ?
C20 C57 C43 122.2(13) . . ?
C20 C57 S2 125.6(9) . . ?
C43 C57 S2 112.1(11) . . ?
C54 C58 C25 116.8(12) . . ?
C54 C58 C49 123.6(11) . . ?
C25 C58 C49 119.5(12) . . ?
C15 C59 C18 124.6(13) . . ?
C15 C59 C132 118.5(13) . . ?
C18 C59 C132 116.8(13) . . ?
C147 C62 C43 122.3(12) . . ?
C147 C62 H62 118.8 . . ?
C43 C62 H62 118.8 . . ?
C70 C63 C22 121.9(14) . . ?
C70 C63 H63 119.1 . . ?
C22 C63 H63 119.1 . . ?
C20 C64 C147 120.5(12) . . ?
C20 C64 C22 119.8(11) . . ?
C147 C64 C22 119.6(12) . . ?
C63 C70 C100 121.2(12) . . ?
C63 C70 H70 119.4 . . ?
C100 C70 H70 119.4 . . ?
C74 C71 C72 121.5(13) . . ?
C74 C71 H71 119.3 . . ?
C72 C71 H71 119.3 . . ?
C98 C72 C71 123.1(14) . . ?
C98 C72 C92 118.5(14) . . ?
C71 C72 C92 118.4(14) . . ?
C71 C74 C103 123.4(12) . . ?
C71 C74 C100 121.3(13) . . ?
C103 C74 C100 114.7(13) . . ?
C89 C83 C92 118.0(14) . . ?
C89 C83 H83 121.0 . . ?
C92 C83 H83 121.0 . . ?
C100 C85 C92 122.2(13) . . ?
C100 C85 H85 118.9 . . ?
C92 C85 H85 118.9 . . ?
C83 C89 C94 122.7(15) . . ?
C83 C89 H89 118.6 . . ?
C94 C89 H89 118.6 . . ?
C85 C92 C72 119.4(13) . . ?
C85 C92 C83 121.8(14) . . ?
C72 C92 C83 118.7(14) . . ?
C98 C94 C89 120.2(15) . . ?
C98 C94 H94 119.9 . . ?
C89 C94 H94 119.9 . . ?
C94 C98 C72 121.9(14) . . ?
C94 C98 H98 119.1 . . ?
C72 C98 H98 119.1 . . ?
C85 C100 C70 122.7(12) . . ?
C85 C100 C74 116.9(13) . . ?
C70 C100 C74 120.4(12) . . ?
C22 C103 C74 123.3(13) . . ?
C22 C103 H103 118.4 . . ?
C74 C103 H103 118.4 . . ?
C49 C104 C29 120.0(12) . . ?
C49 C104 H104 120.0 . . ?
C29 C104 H104 120.0 . . ?
C157 C106 C24 120.8(15) . . ?
C157 C106 H106 119.6 . . ?
C24 C106 H106 119.6 . . ?
C140 C108 C56 120.0(13) . . ?
C140 C108 C50 123.2(12) . . ?
C56 C108 C50 116.8(13) . . ?
C140 C132 C157 121.6(12) . . ?
C140 C132 C59 118.2(12) . . ?
C157 C132 C59 120.2(13) . . ?
C108 C140 C132 122.3(12) . . ?
C108 C140 H140 118.8 . . ?
C132 C140 H140 118.8 . . ?
C62 C147 C64 118.2(13) . . ?
C62 C147 H147 120.9 . . ?
C64 C147 H147 120.9 . . ?
C106 C157 C132 119.4(14) . . ?
C106 C157 H157 120.3 . . ?
C132 C157 H157 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C59 C18 C24 C106 -3(3) . . . . ?
C57 S2 C28 C55 -2.8(12) . . . . ?
C57 S2 C28 C45 -175.3(16) . . . . ?
C55 S1 C29 C45 1.7(12) . . . . ?
C55 S1 C29 C104 179.3(13) . . . . ?
C52 C33 C45 C29 -7(2) . . . . ?
C52 C33 C45 C28 -175.3(14) . . . . ?
C104 C29 C45 C33 7(2) . . . . ?
S1 C29 C45 C33 -175.5(11) . . . . ?
C104 C29 C45 C28 177.9(13) . . . . ?
S1 C29 C45 C28 -4.5(16) . . . . ?
C55 C28 C45 C33 175.0(15) . . . . ?
S2 C28 C45 C33 -13(3) . . . . ?
C55 C28 C45 C29 5.7(18) . . . . ?
S2 C28 C45 C29 178.1(14) . . . . ?
C58 C25 C50 C108 2(3) . . . . ?
C104 C49 C52 C33 -1(2) . . . . ?
C58 C49 C52 C33 177.4(13) . . . . ?
C45 C33 C52 C49 4(2) . . . . ?
C45 C28 C55 C43 177.7(12) . . . . ?
S2 C28 C55 C43 3.4(17) . . . . ?
C45 C28 C55 S1 -4.6(17) . . . . ?
S2 C28 C55 S1 -178.9(8) . . . . ?
C62 C43 C55 C28 -179.4(17) . . . . ?
C57 C43 C55 C28 -2.2(18) . . . . ?
C62 C43 C55 S1 3(3) . . . . ?
C57 C43 C55 S1 -179.4(12) . . . . ?
C29 S1 C55 C28 1.7(12) . . . . ?
C29 S1 C55 C43 178.9(15) . . . . ?
C59 C15 C56 C108 1(2) . . . . ?
C59 C15 C56 C54 177.2(13) . . . . ?
C58 C54 C56 C15 -172.7(15) . . . . ?
C58 C54 C56 C108 4(2) . . . . ?
C64 C20 C57 C43 -2(2) . . . . ?
C64 C20 C57 S2 -176.7(10) . . . . ?
C62 C43 C57 C20 2(2) . . . . ?
C55 C43 C57 C20 -175.6(12) . . . . ?
C62 C43 C57 S2 177.8(11) . . . . ?
C55 C43 C57 S2 0.0(16) . . . . ?
C28 S2 C57 C20 177.0(13) . . . . ?
C28 S2 C57 C43 1.6(12) . . . . ?
C56 C54 C58 C25 -8(2) . . . . ?
C56 C54 C58 C49 174.8(13) . . . . ?
C50 C25 C58 C54 5(2) . . . . ?
C50 C25 C58 C49 -177.4(15) . . . . ?
C104 C49 C58 C54 -178.8(15) . . . . ?
C52 C49 C58 C54 3(2) . . . . ?
C104 C49 C58 C25 4(2) . . . . ?
C52 C49 C58 C25 -174.2(14) . . . . ?
C56 C15 C59 C18 -178.9(14) . . . . ?
C56 C15 C59 C132 -3(2) . . . . ?
C24 C18 C59 C15 -179.4(15) . . . . ?
C24 C18 C59 C132 5(2) . . . . ?
C57 C43 C62 C147 -3(2) . . . . ?
C55 C43 C62 C147 174.2(15) . . . . ?
C103 C22 C63 C70 -1(2) . . . . ?
C64 C22 C63 C70 176.4(13) . . . . ?
C57 C20 C64 C147 2(2) . . . . ?
C57 C20 C64 C22 178.0(11) . . . . ?
C103 C22 C64 C20 178.7(13) . . . . ?
C63 C22 C64 C20 1(2) . . . . ?
C103 C22 C64 C147 -5(2) . . . . ?
C63 C22 C64 C147 177.5(13) . . . . ?
C22 C63 C70 C100 -3(2) . . . . ?
C74 C71 C72 C98 -177.0(15) . . . . ?
C74 C71 C72 C92 3(2) . . . . ?
C72 C71 C74 C103 -174.6(13) . . . . ?
C72 C71 C74 C100 -4(2) . . . . ?
C92 C83 C89 C94 1(3) . . . . ?
C100 C85 C92 C72 5(3) . . . . ?
C100 C85 C92 C83 -178.5(15) . . . . ?
C98 C72 C92 C85 177.1(16) . . . . ?
C71 C72 C92 C85 -3(2) . . . . ?
C98 C72 C92 C83 0(2) . . . . ?
C71 C72 C92 C83 -179.7(15) . . . . ?
C89 C83 C92 C85 -178.0(15) . . . . ?
C89 C83 C92 C72 -1(2) . . . . ?
C83 C89 C94 C98 -1(2) . . . . ?
C89 C94 C98 C72 0(3) . . . . ?
C71 C72 C98 C94 -179.5(14) . . . . ?
C92 C72 C98 C94 1(3) . . . . ?
C92 C85 C100 C70 177.2(15) . . . . ?
C92 C85 C100 C74 -6(2) . . . . ?
C63 C70 C100 C85 -176.4(14) . . . . ?
C63 C70 C100 C74 7(2) . . . . ?
C71 C74 C100 C85 6(2) . . . . ?
C103 C74 C100 C85 176.9(14) . . . . ?
C71 C74 C100 C70 -177.2(15) . . . . ?
C103 C74 C100 C70 -6(2) . . . . ?
C63 C22 C103 C74 1(2) . . . . ?
C64 C22 C103 C74 -176.0(12) . . . . ?
C71 C74 C103 C22 173.0(15) . . . . ?
C100 C74 C103 C22 2(2) . . . . ?
C52 C49 C104 C29 1(2) . . . . ?
C58 C49 C104 C29 -177.2(13) . . . . ?
C45 C29 C104 C49 -4(2) . . . . ?
S1 C29 C104 C49 178.3(12) . . . . ?
C18 C24 C106 C157 0(3) . . . . ?
C15 C56 C108 C140 1(2) . . . . ?
C54 C56 C108 C140 -174.9(14) . . . . ?
C15 C56 C108 C50 -179.6(14) . . . . ?
C54 C56 C108 C50 4(2) . . . . ?
C25 C50 C108 C140 172.2(15) . . . . ?
C25 C50 C108 C56 -7(2) . . . . ?
C15 C59 C132 C140 3(2) . . . . ?
C18 C59 C132 C140 178.8(15) . . . . ?
C15 C59 C132 C157 180.0(14) . . . . ?
C18 C59 C132 C157 -4(2) . . . . ?
C56 C108 C140 C132 -2(2) . . . . ?
C50 C108 C140 C132 179.3(15) . . . . ?
C157 C132 C140 C108 -177.6(14) . . . . ?
C59 C132 C140 C108 0(2) . . . . ?
C43 C62 C147 C64 3(2) . . . . ?
C20 C64 C147 C62 -2(2) . . . . ?
C22 C64 C147 C62 -178.7(13) . . . . ?
C24 C106 C157 C132 1(3) . . . . ?
C140 C132 C157 C106 178.3(16) . . . . ?
C59 C132 C157 C106 1(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.465
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.465
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.157
