# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_ljy1008
_database_code_depnum_ccdc_archive 'CCDC 1522916'
_audit_update_record             
;
2016-12-15 deposited with the CCDC.
2017-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56.50 H40.50 Cl1.50 S'
_chemical_formula_weight         804.62

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4004(19)
_cell_length_b                   11.442(2)
_cell_length_c                   21.172(4)
_cell_angle_alpha                82.07(3)
_cell_angle_beta                 84.57(3)
_cell_angle_gamma                87.47(3)
_cell_volume                     2244.2(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    13270
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.57

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             842
_exptl_absorpt_coefficient_mu    0.198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9652
_exptl_absorpt_correction_T_max  0.9766
_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  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17582
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0712
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7843
_reflns_number_gt                4232
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXL-97

_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)+(0.1665P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7843
_refine_ls_number_parameters     530
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1313
_refine_ls_R_factor_gt           0.0713
_refine_ls_wR_factor_ref         0.2663
_refine_ls_wR_factor_gt          0.2139
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.010
_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
C57 C 0.713(2) 0.518(2) 0.9520(10) 0.38(2) Uiso 0.50 1 d PD . .
H57 H 0.7143 0.4958 0.9088 0.462 Uiso 0.50 1 calc PR . .
Cl3 Cl 0.659(2) 0.4187(19) 1.0095(11) 0.618(15) Uiso 0.50 1 d PD . .
Cl2 Cl 0.598(2) 0.618(2) 0.9687(12) 0.593(14) Uiso 0.50 1 d PD . .
Cl1 Cl 0.8613(17) 0.5525(19) 0.9721(9) 0.485(10) Uiso 0.50 1 d PD . .
C1 C 1.3531(4) 0.6997(4) 1.1941(2) 0.0551(11) Uani 1 1 d . . .
H1 H 1.3314 0.7800 1.1848 0.066 Uiso 1 1 calc R . .
C2 C 1.4868(5) 0.6564(5) 1.1750(2) 0.0719(14) Uani 1 1 d . . .
H2 H 1.5546 0.7075 1.1532 0.086 Uiso 1 1 calc R . .
C3 C 1.5204(5) 0.5386(5) 1.1880(3) 0.0762(15) Uani 1 1 d . . .
H3 H 1.6114 0.5098 1.1756 0.091 Uiso 1 1 calc R . .
C4 C 1.4196(5) 0.4626(4) 1.2194(2) 0.0688(14) Uani 1 1 d . . .
H4 H 1.4425 0.3824 1.2277 0.083 Uiso 1 1 calc R . .
C5 C 1.2837(5) 0.5046(4) 1.2388(2) 0.0584(11) Uani 1 1 d . . .
H5 H 1.2156 0.4525 1.2595 0.070 Uiso 1 1 calc R . .
C6 C 1.2498(4) 0.6249(4) 1.22718(17) 0.0447(9) Uani 1 1 d . . .
C7 C 1.1085(4) 0.6763(3) 1.24917(17) 0.0444(9) Uani 1 1 d . . .
C8 C 1.0502(4) 0.6546(3) 1.31122(18) 0.0446(9) Uani 1 1 d . . .
C9 C 1.1336(4) 0.5868(3) 1.36259(17) 0.0427(9) Uani 1 1 d . . .
C10 C 1.2734(4) 0.6120(4) 1.37015(18) 0.0501(10) Uani 1 1 d . . .
H10 H 1.3175 0.6743 1.3438 0.060 Uiso 1 1 calc R . .
C11 C 1.3479(5) 0.5455(4) 1.4164(2) 0.0595(12) Uani 1 1 d . . .
H11 H 1.4422 0.5625 1.4202 0.071 Uiso 1 1 calc R . .
C12 C 1.2851(6) 0.4561(4) 1.4561(2) 0.0665(13) Uani 1 1 d . . .
H12 H 1.3365 0.4115 1.4869 0.080 Uiso 1 1 calc R . .
C13 C 1.1458(6) 0.4311(4) 1.4511(2) 0.0691(14) Uani 1 1 d . . .
H13 H 1.1024 0.3707 1.4793 0.083 Uiso 1 1 calc R . .
C14 C 1.0692(5) 0.4948(4) 1.4046(2) 0.0598(11) Uani 1 1 d . . .
H14 H 0.9750 0.4765 1.4011 0.072 Uiso 1 1 calc R . .
C15 C 0.9033(4) 0.6965(4) 1.33302(18) 0.0464(9) Uani 1 1 d . . .
C16 C 0.8810(4) 0.7488(4) 1.38858(19) 0.0509(10) Uani 1 1 d . . .
H16 H 0.9579 0.7567 1.4121 0.061 Uiso 1 1 calc R . .
C17 C 0.7459(5) 0.7895(4) 1.4098(2) 0.0629(12) Uani 1 1 d . . .
H17 H 0.7330 0.8241 1.4473 0.075 Uiso 1 1 calc R . .
C18 C 0.6327(5) 0.7790(5) 1.3758(3) 0.0747(15) Uani 1 1 d . . .
H18 H 0.5426 0.8080 1.3895 0.090 Uiso 1 1 calc R . .
C19 C 0.6514(5) 0.7256(6) 1.3213(3) 0.0851(17) Uani 1 1 d . . .
H19 H 0.5736 0.7163 1.2986 0.102 Uiso 1 1 calc R . .
C20 C 0.7865(5) 0.6855(5) 1.3002(2) 0.0686(13) Uani 1 1 d . . .
H20 H 0.7983 0.6503 1.2629 0.082 Uiso 1 1 calc R . .
C21 C 1.0369(4) 0.7523(4) 1.19797(17) 0.0441(9) Uani 1 1 d . . .
C22 C 1.0047(4) 0.8708(4) 1.19890(18) 0.0466(9) Uani 1 1 d . . .
H22 H 1.0255 0.9057 1.2340 0.056 Uiso 1 1 calc R . .
C23 C 0.9425(4) 0.9391(4) 1.14936(17) 0.0455(9) Uani 1 1 d . . .
H23 H 0.9251 1.0193 1.1511 0.055 Uiso 1 1 calc R . .
C24 C 0.9054(4) 0.8900(4) 1.09658(16) 0.0425(9) Uani 1 1 d . B .
C25 C 0.9383(5) 0.7711(4) 1.0955(2) 0.0636(13) Uani 1 1 d . . .
H25 H 0.9164 0.7357 1.0608 0.076 Uiso 1 1 calc R . .
C26 C 1.0031(5) 0.7037(4) 1.1448(2) 0.0627(13) Uani 1 1 d . . .
H26 H 1.0245 0.6242 1.1424 0.075 Uiso 1 1 calc R . .
C27 C 0.8335(4) 0.9593(3) 1.04367(16) 0.0413(9) Uani 1 1 d . . .
C28 C 0.7027(2) 1.12429(16) 0.97594(8) 0.0575(5) Uani 0.50 1 d P A 1
H28 H 0.6558 1.1934 0.9593 0.069 Uiso 0.50 1 calc PR A 1
C28' C 0.79794(19) 1.10026(17) 1.03874(8) 0.0578(5) Uani 0.50 1 d P B 2
H28' H 0.8242 1.1538 1.0645 0.069 Uiso 0.50 1 calc PR B 2
S1' S 0.7027(2) 1.12429(16) 0.97594(8) 0.0575(5) Uani 0.50 1 d P . .
C29 C 0.7124(4) 0.9958(4) 0.95091(16) 0.0416(9) Uani 1 1 d . A .
C30 C 0.7845(4) 0.9122(4) 0.99213(16) 0.0451(10) Uani 1 1 d . A .
H30 H 0.7984 0.8334 0.9860 0.054 Uiso 1 1 calc R . .
C31 C 0.6470(4) 0.9694(3) 0.89380(16) 0.0389(9) Uani 1 1 d . . .
C32 C 0.5163(4) 1.0209(3) 0.87657(16) 0.0404(9) Uani 1 1 d . B .
H32 H 0.4703 1.0761 0.9005 0.049 Uiso 1 1 calc R . .
C33 C 0.4550(4) 0.9916(3) 0.82511(17) 0.0423(9) Uani 1 1 d . . .
H33 H 0.3680 1.0274 0.8147 0.051 Uiso 1 1 calc R B .
C34 C 0.5195(4) 0.9098(3) 0.78799(16) 0.0367(8) Uani 1 1 d . B .
C35 C 0.6509(4) 0.8613(4) 0.80358(17) 0.0469(10) Uani 1 1 d . . .
H35 H 0.6982 0.8087 0.7784 0.056 Uiso 1 1 calc R B .
C36 C 0.7133(4) 0.8892(4) 0.85566(17) 0.0471(10) Uani 1 1 d . B .
H36 H 0.8010 0.8540 0.8655 0.057 Uiso 1 1 calc R . .
C37 C 0.4418(4) 0.8708(3) 0.73556(16) 0.0396(9) Uani 1 1 d . . .
C38 C 0.2957(4) 0.8283(3) 0.75697(17) 0.0414(9) Uani 1 1 d . B .
C39 C 0.1754(4) 0.8630(4) 0.7238(2) 0.0562(11) Uani 1 1 d . . .
H39 H 0.1844 0.9203 0.6880 0.067 Uiso 1 1 calc R B .
C40 C 0.0457(5) 0.8148(5) 0.7426(2) 0.0656(13) Uani 1 1 d . B .
H40 H -0.0325 0.8395 0.7198 0.079 Uiso 1 1 calc R . .
C41 C 0.0300(5) 0.7293(5) 0.7953(3) 0.0672(14) Uani 1 1 d . . .
H41 H -0.0575 0.6939 0.8070 0.081 Uiso 1 1 calc R B .
C42 C 0.1442(5) 0.6968(4) 0.8306(2) 0.0633(12) Uani 1 1 d . B .
H42 H 0.1333 0.6409 0.8669 0.076 Uiso 1 1 calc R . .
C43 C 0.2753(4) 0.7469(4) 0.81221(19) 0.0512(10) Uani 1 1 d . . .
H43 H 0.3512 0.7261 0.8371 0.061 Uiso 1 1 calc R B .
C44 C 0.5018(4) 0.8679(3) 0.67508(17) 0.0407(9) Uani 1 1 d . B .
C45 C 0.6456(4) 0.9132(3) 0.65127(16) 0.0411(9) Uani 1 1 d . . .
C46 C 0.6945(4) 1.0201(4) 0.66377(17) 0.0446(9) Uani 1 1 d . B .
H46 H 0.6360 1.0659 0.6892 0.054 Uiso 1 1 calc R . .
C47 C 0.8265(4) 1.0591(4) 0.63950(19) 0.0529(10) Uani 1 1 d . . .
H47 H 0.8559 1.1315 0.6479 0.063 Uiso 1 1 calc R B .
C48 C 0.9168(5) 0.9913(4) 0.6023(2) 0.0623(12) Uani 1 1 d . B .
H48 H 1.0074 1.0172 0.5865 0.075 Uiso 1 1 calc R . .
C49 C 0.8716(5) 0.8867(5) 0.5894(2) 0.0647(13) Uani 1 1 d . . .
H49 H 0.9317 0.8411 0.5644 0.078 Uiso 1 1 calc R B .
C50 C 0.7375(4) 0.8471(4) 0.6127(2) 0.0554(11) Uani 1 1 d . B .
H50 H 0.7080 0.7759 0.6027 0.067 Uiso 1 1 calc R . .
C51 C 0.4249(4) 0.8192(4) 0.62603(17) 0.0448(9) Uani 1 1 d . . .
C52 C 0.3981(5) 0.8924(5) 0.5704(2) 0.0616(12) Uani 1 1 d . B .
H52 H 0.4297 0.9694 0.5637 0.074 Uiso 1 1 calc R . .
C53 C 0.3236(5) 0.8512(6) 0.5241(2) 0.0762(16) Uani 1 1 d . . .
H53 H 0.3042 0.9012 0.4873 0.091 Uiso 1 1 calc R B .
C54 C 0.2794(5) 0.7373(6) 0.5331(3) 0.0837(19) Uani 1 1 d . B .
H54 H 0.2281 0.7102 0.5029 0.100 Uiso 1 1 calc R . .
C55 C 0.3112(5) 0.6636(5) 0.5870(3) 0.0786(16) Uani 1 1 d . . .
H55 H 0.2838 0.5855 0.5921 0.094 Uiso 1 1 calc R B .
C56 C 0.3834(4) 0.7025(4) 0.6342(2) 0.0577(11) Uani 1 1 d . B .
H56 H 0.4036 0.6514 0.6706 0.069 Uiso 1 1 calc R . .
S1 S 0.79794(19) 1.10026(17) 1.03874(8) 0.0578(5) Uani 0.50 1 d P A .


_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
C57 Cl1 1.578(10) . ?
C57 Cl2 1.596(10) . ?
C57 Cl3 1.607(10) . ?
C57 H57 0.9800 . ?
Cl3 Cl2 2.393(18) . ?
Cl3 Cl2 2.46(3) 2_667 ?
Cl2 Cl3 2.46(3) 2_667 ?
C1 C2 1.376(6) . ?
C1 C6 1.395(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.367(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.375(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.391(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.393(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.489(5) . ?
C7 C8 1.369(5) . ?
C7 C21 1.486(5) . ?
C8 C15 1.494(5) . ?
C8 C9 1.508(5) . ?
C9 C10 1.386(5) . ?
C9 C14 1.400(6) . ?
C10 C11 1.379(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.351(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.369(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.382(6) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C20 1.373(6) . ?
C15 C16 1.386(5) . ?
C16 C17 1.389(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.358(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.373(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.386(6) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.379(5) . ?
C21 C26 1.390(5) . ?
C22 C23 1.379(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.397(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.385(6) . ?
C24 C27 1.480(5) . ?
C25 C26 1.383(6) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C30 1.405(5) . ?
C27 C28' 1.623(4) . ?
C28 C29 1.626(4) . ?
C28 H28 0.9300 . ?
C28' H28' 0.9300 . ?
C29 C30 1.400(5) . ?
C29 C31 1.480(5) . ?
C30 H30 0.9300 . ?
C31 C36 1.393(5) . ?
C31 C32 1.397(5) . ?
C32 C33 1.367(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.387(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.381(5) . ?
C34 C37 1.511(4) . ?
C35 C36 1.378(5) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C44 1.354(5) . ?
C37 C38 1.486(5) . ?
C38 C43 1.394(6) . ?
C38 C39 1.401(5) . ?
C39 C40 1.363(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.380(7) . ?
C40 H40 0.9300 . ?
C41 C42 1.375(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.382(6) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 C45 1.487(5) . ?
C44 C51 1.500(5) . ?
C45 C46 1.392(5) . ?
C45 C50 1.402(5) . ?
C46 C47 1.367(6) . ?
C46 H46 0.9300 . ?
C47 C48 1.388(6) . ?
C47 H47 0.9300 . ?
C48 C49 1.359(6) . ?
C48 H48 0.9300 . ?
C49 C50 1.381(6) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 C52 1.385(6) . ?
C51 C56 1.390(6) . ?
C52 C53 1.399(6) . ?
C52 H52 0.9300 . ?
C53 C54 1.368(8) . ?
C53 H53 0.9300 . ?
C54 C55 1.371(8) . ?
C54 H54 0.9300 . ?
C55 C56 1.392(6) . ?
C55 H55 0.9300 . ?
C56 H56 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
Cl1 C57 Cl2 107.6(13) . . ?
Cl1 C57 Cl3 103.1(13) . . ?
Cl2 C57 Cl3 96.7(11) . . ?
Cl1 C57 H57 115.7 . . ?
Cl2 C57 H57 115.7 . . ?
Cl3 C57 H57 115.7 . . ?
C57 Cl3 Cl2 41.5(6) . . ?
C57 Cl3 Cl2 119.6(15) . 2_667 ?
Cl2 Cl3 Cl2 88.4(14) . 2_667 ?
C57 Cl2 Cl3 41.8(6) . . ?
C57 Cl2 Cl3 122.6(15) . 2_667 ?
Cl3 Cl2 Cl3 91.6(14) . 2_667 ?
C2 C1 C6 120.9(4) . . ?
C2 C1 H1 119.6 . . ?
C6 C1 H1 119.6 . . ?
C3 C2 C1 120.3(5) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 119.9(4) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 120.6(4) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 119.8(5) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 118.4(4) . . ?
C5 C6 C7 122.5(4) . . ?
C1 C6 C7 119.1(4) . . ?
C8 C7 C21 123.3(3) . . ?
C8 C7 C6 122.5(3) . . ?
C21 C7 C6 114.2(3) . . ?
C7 C8 C15 123.3(3) . . ?
C7 C8 C9 121.1(3) . . ?
C15 C8 C9 115.6(3) . . ?
C10 C9 C14 118.0(4) . . ?
C10 C9 C8 122.4(4) . . ?
C14 C9 C8 119.6(4) . . ?
C11 C10 C9 120.7(4) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C10 120.7(4) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 120.1(4) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 120.6(5) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C9 119.9(4) . . ?
C13 C14 H14 120.1 . . ?
C9 C14 H14 120.1 . . ?
C20 C15 C16 117.5(4) . . ?
C20 C15 C8 122.7(4) . . ?
C16 C15 C8 119.8(3) . . ?
C15 C16 C17 121.2(4) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C18 C17 C16 120.1(4) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 119.8(4) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C20 119.9(4) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C15 C20 C19 121.5(4) . . ?
C15 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C22 C21 C26 117.1(3) . . ?
C22 C21 C7 123.8(3) . . ?
C26 C21 C7 119.2(3) . . ?
C21 C22 C23 122.0(3) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 H22 119.0 . . ?
C22 C23 C24 121.1(4) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C25 C24 C23 116.9(3) . . ?
C25 C24 C27 120.4(3) . . ?
C23 C24 C27 122.8(3) . . ?
C26 C25 C24 121.6(3) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C25 C26 C21 121.4(4) . . ?
C25 C26 H26 119.3 . . ?
C21 C26 H26 119.3 . . ?
C30 C27 C24 124.8(3) . . ?
C30 C27 C28' 111.2(3) . . ?
C24 C27 C28' 124.0(3) . . ?
C29 C28 H28 129.0 . . ?
C27 C28' H28' 128.9 . . ?
C30 C29 C31 124.4(4) . . ?
C30 C29 C28 111.3(3) . . ?
C31 C29 C28 124.3(3) . . ?
C29 C30 C27 113.1(3) . . ?
C29 C30 H30 123.4 . . ?
C27 C30 H30 123.4 . . ?
C36 C31 C32 117.3(3) . . ?
C36 C31 C29 120.6(3) . . ?
C32 C31 C29 122.1(3) . . ?
C33 C32 C31 121.1(3) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C34 121.6(3) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 H33 119.2 . . ?
C35 C34 C33 117.6(3) . . ?
C35 C34 C37 122.3(3) . . ?
C33 C34 C37 120.0(3) . . ?
C36 C35 C34 121.4(3) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C35 C36 C31 120.9(3) . . ?
C35 C36 H36 119.5 . . ?
C31 C36 H36 119.5 . . ?
C44 C37 C38 122.3(3) . . ?
C44 C37 C34 123.4(3) . . ?
C38 C37 C34 114.2(3) . . ?
C43 C38 C39 117.1(4) . . ?
C43 C38 C37 119.2(3) . . ?
C39 C38 C37 123.7(4) . . ?
C40 C39 C38 121.6(4) . . ?
C40 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
C39 C40 C41 120.3(4) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C42 C41 C40 119.7(5) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C41 C42 C43 120.1(5) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 C38 121.1(4) . . ?
C42 C43 H43 119.4 . . ?
C38 C43 H43 119.4 . . ?
C37 C44 C45 123.9(3) . . ?
C37 C44 C51 121.6(3) . . ?
C45 C44 C51 114.5(3) . . ?
C46 C45 C50 117.2(4) . . ?
C46 C45 C44 123.8(3) . . ?
C50 C45 C44 119.0(3) . . ?
C47 C46 C45 121.5(4) . . ?
C47 C46 H46 119.2 . . ?
C45 C46 H46 119.2 . . ?
C46 C47 C48 120.3(4) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C49 C48 C47 119.3(4) . . ?
C49 C48 H48 120.4 . . ?
C47 C48 H48 120.4 . . ?
C48 C49 C50 121.0(4) . . ?
C48 C49 H49 119.5 . . ?
C50 C49 H49 119.5 . . ?
C49 C50 C45 120.7(4) . . ?
C49 C50 H50 119.7 . . ?
C45 C50 H50 119.7 . . ?
C52 C51 C56 119.5(4) . . ?
C52 C51 C44 118.6(4) . . ?
C56 C51 C44 121.9(4) . . ?
C51 C52 C53 120.3(5) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C54 C53 C52 120.1(5) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C55 119.4(4) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 H54 120.3 . . ?
C54 C55 C56 121.8(5) . . ?
C54 C55 H55 119.1 . . ?
C56 C55 H55 119.1 . . ?
C51 C56 C55 118.8(5) . . ?
C51 C56 H56 120.6 . . ?
C55 C56 H56 120.6 . . ?

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
Cl1 C57 Cl3 Cl2 109.9(15) . . . . ?
Cl1 C57 Cl3 Cl2 156.3(16) . . . 2_667 ?
Cl2 C57 Cl3 Cl2 46.4(18) . . . 2_667 ?
Cl1 C57 Cl2 Cl3 -106.1(15) . . . . ?
Cl1 C57 Cl2 Cl3 -154.4(17) . . . 2_667 ?
Cl3 C57 Cl2 Cl3 -48.3(19) . . . 2_667 ?
Cl2 Cl3 Cl2 C57 -141.0(16) 2_667 . . . ?
C57 Cl3 Cl2 Cl3 141.0(16) . . . 2_667 ?
Cl2 Cl3 Cl2 Cl3 0.000(1) 2_667 . . 2_667 ?
C6 C1 C2 C3 0.3(7) . . . . ?
C1 C2 C3 C4 1.0(8) . . . . ?
C2 C3 C4 C5 -0.7(8) . . . . ?
C3 C4 C5 C6 -0.9(7) . . . . ?
C4 C5 C6 C1 2.1(6) . . . . ?
C4 C5 C6 C7 -177.3(4) . . . . ?
C2 C1 C6 C5 -1.8(6) . . . . ?
C2 C1 C6 C7 177.6(4) . . . . ?
C5 C6 C7 C8 51.7(6) . . . . ?
C1 C6 C7 C8 -127.7(4) . . . . ?
C5 C6 C7 C21 -128.1(4) . . . . ?
C1 C6 C7 C21 52.5(5) . . . . ?
C21 C7 C8 C15 5.3(6) . . . . ?
C6 C7 C8 C15 -174.4(4) . . . . ?
C21 C7 C8 C9 -173.9(3) . . . . ?
C6 C7 C8 C9 6.4(6) . . . . ?
C7 C8 C9 C10 47.6(5) . . . . ?
C15 C8 C9 C10 -131.6(4) . . . . ?
C7 C8 C9 C14 -132.3(4) . . . . ?
C15 C8 C9 C14 48.4(5) . . . . ?
C14 C9 C10 C11 2.1(5) . . . . ?
C8 C9 C10 C11 -177.9(3) . . . . ?
C9 C10 C11 C12 -1.4(6) . . . . ?
C10 C11 C12 C13 -0.5(6) . . . . ?
C11 C12 C13 C14 1.6(7) . . . . ?
C12 C13 C14 C9 -0.9(6) . . . . ?
C10 C9 C14 C13 -1.0(6) . . . . ?
C8 C9 C14 C13 179.0(3) . . . . ?
C7 C8 C15 C20 45.7(6) . . . . ?
C9 C8 C15 C20 -135.0(4) . . . . ?
C7 C8 C15 C16 -134.4(4) . . . . ?
C9 C8 C15 C16 44.9(5) . . . . ?
C20 C15 C16 C17 -0.7(7) . . . . ?
C8 C15 C16 C17 179.4(4) . . . . ?
C15 C16 C17 C18 -0.3(7) . . . . ?
C16 C17 C18 C19 1.5(8) . . . . ?
C17 C18 C19 C20 -1.8(9) . . . . ?
C16 C15 C20 C19 0.4(8) . . . . ?
C8 C15 C20 C19 -179.7(5) . . . . ?
C18 C19 C20 C15 0.9(9) . . . . ?
C8 C7 C21 C22 62.4(6) . . . . ?
C6 C7 C21 C22 -117.8(4) . . . . ?
C8 C7 C21 C26 -119.5(5) . . . . ?
C6 C7 C21 C26 60.3(5) . . . . ?
C26 C21 C22 C23 -0.4(6) . . . . ?
C7 C21 C22 C23 177.8(4) . . . . ?
C21 C22 C23 C24 2.0(6) . . . . ?
C22 C23 C24 C25 -2.2(6) . . . . ?
C22 C23 C24 C27 177.6(3) . . . . ?
C23 C24 C25 C26 0.9(7) . . . . ?
C27 C24 C25 C26 -178.8(4) . . . . ?
C24 C25 C26 C21 0.6(8) . . . . ?
C22 C21 C26 C25 -0.8(7) . . . . ?
C7 C21 C26 C25 -179.1(4) . . . . ?
C25 C24 C27 C30 4.8(6) . . . . ?
C23 C24 C27 C30 -175.0(4) . . . . ?
C25 C24 C27 C28' -176.7(4) . . . . ?
C23 C24 C27 C28' 3.5(5) . . . . ?
C31 C29 C30 C27 -178.5(3) . . . . ?
C28 C29 C30 C27 -1.5(4) . . . . ?
C24 C27 C30 C29 176.2(3) . . . . ?
C28' C27 C30 C29 -2.5(4) . . . . ?
C30 C29 C31 C36 -37.6(6) . . . . ?
C28 C29 C31 C36 145.8(4) . . . . ?
C30 C29 C31 C32 141.1(4) . . . . ?
C28 C29 C31 C32 -35.5(5) . . . . ?
C36 C31 C32 C33 1.4(6) . . . . ?
C29 C31 C32 C33 -177.3(4) . . . . ?
C31 C32 C33 C34 0.0(6) . . . . ?
C32 C33 C34 C35 -2.0(6) . . . . ?
C32 C33 C34 C37 174.0(4) . . . . ?
C33 C34 C35 C36 2.6(6) . . . . ?
C37 C34 C35 C36 -173.3(4) . . . . ?
C34 C35 C36 C31 -1.2(7) . . . . ?
C32 C31 C36 C35 -0.8(6) . . . . ?
C29 C31 C36 C35 178.0(4) . . . . ?
C35 C34 C37 C44 -53.1(6) . . . . ?
C33 C34 C37 C44 131.1(4) . . . . ?
C35 C34 C37 C38 123.2(4) . . . . ?
C33 C34 C37 C38 -52.7(5) . . . . ?
C44 C37 C38 C43 128.2(4) . . . . ?
C34 C37 C38 C43 -48.1(5) . . . . ?
C44 C37 C38 C39 -50.1(5) . . . . ?
C34 C37 C38 C39 133.6(4) . . . . ?
C43 C38 C39 C40 -3.4(6) . . . . ?
C37 C38 C39 C40 174.9(4) . . . . ?
C38 C39 C40 C41 -0.2(7) . . . . ?
C39 C40 C41 C42 3.0(7) . . . . ?
C40 C41 C42 C43 -1.9(7) . . . . ?
C41 C42 C43 C38 -1.9(6) . . . . ?
C39 C38 C43 C42 4.5(6) . . . . ?
C37 C38 C43 C42 -174.0(3) . . . . ?
C38 C37 C44 C45 177.9(3) . . . . ?
C34 C37 C44 C45 -6.1(6) . . . . ?
C38 C37 C44 C51 -1.1(6) . . . . ?
C34 C37 C44 C51 174.8(3) . . . . ?
C37 C44 C45 C46 -44.1(6) . . . . ?
C51 C44 C45 C46 135.0(4) . . . . ?
C37 C44 C45 C50 137.4(4) . . . . ?
C51 C44 C45 C50 -43.5(5) . . . . ?
C50 C45 C46 C47 0.0(5) . . . . ?
C44 C45 C46 C47 -178.4(4) . . . . ?
C45 C46 C47 C48 -1.2(6) . . . . ?
C46 C47 C48 C49 1.2(7) . . . . ?
C47 C48 C49 C50 -0.2(7) . . . . ?
C48 C49 C50 C45 -1.0(7) . . . . ?
C46 C45 C50 C49 1.0(6) . . . . ?
C44 C45 C50 C49 179.6(4) . . . . ?
C37 C44 C51 C52 120.6(4) . . . . ?
C45 C44 C51 C52 -58.5(5) . . . . ?
C37 C44 C51 C56 -61.0(5) . . . . ?
C45 C44 C51 C56 119.9(4) . . . . ?
C56 C51 C52 C53 3.1(6) . . . . ?
C44 C51 C52 C53 -178.5(4) . . . . ?
C51 C52 C53 C54 -1.3(7) . . . . ?
C52 C53 C54 C55 -1.4(8) . . . . ?
C53 C54 C55 C56 2.3(8) . . . . ?
C52 C51 C56 C55 -2.3(6) . . . . ?
C44 C51 C56 C55 179.4(4) . . . . ?
C54 C55 C56 C51 -0.4(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.075
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ljy-3
_database_code_depnum_ccdc_archive 'CCDC 1522915'
_audit_update_record             
;
2016-12-15 deposited with the CCDC.
2017-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H40 S'
_chemical_formula_sum            'C56 H40 S'
_chemical_formula_weight         744.94

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           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.335(2)
_cell_length_b                   11.899(2)
_cell_length_c                   16.207(3)
_cell_angle_alpha                78.13(3)
_cell_angle_beta                 76.41(3)
_cell_angle_gamma                86.87(3)
_cell_volume                     2079.3(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11149
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             784
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9438
_exptl_absorpt_correction_T_max  0.9773
_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  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15383
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0766
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7084
_reflns_number_gt                3888
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXL-97

_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)+(0.0856P)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     SHELXL
_refine_ls_extinction_coef       0.0054(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7084
_refine_ls_number_parameters     515
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0583
_refine_ls_wR_factor_ref         0.1778
_refine_ls_wR_factor_gt          0.1505
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4236(3) -0.1383(3) 1.3470(3) 0.0696(11) Uani 1 1 d . . .
H1 H 0.4053 -0.0955 1.2967 0.083 Uiso 1 1 calc R . .
C2 C 0.3998(4) -0.0933(5) 1.4220(4) 0.0931(15) Uani 1 1 d . . .
H2 H 0.3665 -0.0200 1.4209 0.112 Uiso 1 1 calc R . .
C3 C 0.4243(5) -0.1544(6) 1.4966(4) 0.1075(19) Uani 1 1 d . . .
H3 H 0.4088 -0.1227 1.5460 0.129 Uiso 1 1 calc R . .
C4 C 0.4722(4) -0.2632(5) 1.4987(3) 0.0955(16) Uani 1 1 d . . .
H4 H 0.4892 -0.3053 1.5497 0.115 Uiso 1 1 calc R . .
C5 C 0.4953(3) -0.3106(4) 1.4250(3) 0.0740(11) Uani 1 1 d . . .
H5 H 0.5248 -0.3855 1.4275 0.089 Uiso 1 1 calc R . .
C6 C 0.4746(3) -0.2467(3) 1.3472(2) 0.0540(9) Uani 1 1 d . . .
C7 C 0.5083(3) -0.2946(3) 1.2665(2) 0.0495(8) Uani 1 1 d . . .
C8 C 0.4650(3) -0.4133(3) 1.2730(2) 0.0515(8) Uani 1 1 d . . .
C9 C 0.3469(3) -0.4446(3) 1.3140(3) 0.0733(12) Uani 1 1 d . . .
H9 H 0.2939 -0.3917 1.3384 0.088 Uiso 1 1 calc R . .
C10 C 0.3067(4) -0.5549(4) 1.3191(3) 0.0931(15) Uani 1 1 d . . .
H10 H 0.2266 -0.5743 1.3463 0.112 Uiso 1 1 calc R . .
C11 C 0.3825(4) -0.6345(4) 1.2851(3) 0.0846(13) Uani 1 1 d . . .
H11 H 0.3544 -0.7076 1.2884 0.102 Uiso 1 1 calc R . .
C12 C 0.5005(4) -0.6061(3) 1.2458(3) 0.0698(11) Uani 1 1 d . . .
H12 H 0.5532 -0.6602 1.2226 0.084 Uiso 1 1 calc R . .
C13 C 0.5415(3) -0.4965(3) 1.2406(2) 0.0584(9) Uani 1 1 d . . .
H13 H 0.6224 -0.4786 1.2147 0.070 Uiso 1 1 calc R . .
C14 C 0.5777(3) -0.2347(2) 1.1911(2) 0.0473(8) Uani 1 1 d . . .
C15 C 0.5987(3) -0.2781(2) 1.1089(2) 0.0462(8) Uani 1 1 d . . .
C16 C 0.5026(3) -0.3024(3) 1.0750(2) 0.0533(9) Uani 1 1 d . . .
H16 H 0.4233 -0.2880 1.1030 0.064 Uiso 1 1 calc R . .
C17 C 0.5228(4) -0.3471(3) 1.0010(3) 0.0678(11) Uani 1 1 d . . .
H17 H 0.4576 -0.3624 0.9794 0.081 Uiso 1 1 calc R . .
C18 C 0.6393(4) -0.3693(3) 0.9591(3) 0.0742(12) Uani 1 1 d . . .
H18 H 0.6532 -0.4009 0.9097 0.089 Uiso 1 1 calc R . .
C19 C 0.7356(4) -0.3441(3) 0.9910(3) 0.0683(11) Uani 1 1 d . . .
H19 H 0.8146 -0.3590 0.9629 0.082 Uiso 1 1 calc R . .
C20 C 0.7158(3) -0.2975(3) 1.0635(2) 0.0572(9) Uani 1 1 d . . .
H20 H 0.7817 -0.2784 1.0828 0.069 Uiso 1 1 calc R . .
C21 C 0.6415(2) -0.1260(2) 1.1855(2) 0.0424(7) Uani 1 1 d . . .
C22 C 0.6511(3) -0.0372(2) 1.1140(2) 0.0475(8) Uani 1 1 d . . .
H22 H 0.6178 -0.0459 1.0684 0.057 Uiso 1 1 calc R . .
C23 C 0.7095(3) 0.0650(3) 1.1089(2) 0.0485(8) Uani 1 1 d . . .
H23 H 0.7126 0.1238 1.0607 0.058 Uiso 1 1 calc R . .
C24 C 0.7633(2) 0.0807(2) 1.17444(19) 0.0417(7) Uani 1 1 d . . .
C25 C 0.7565(3) -0.0103(2) 1.2450(2) 0.0463(8) Uani 1 1 d . . .
H25 H 0.7930 -0.0031 1.2894 0.056 Uiso 1 1 calc R . .
C26 C 0.6974(2) -0.1103(2) 1.2505(2) 0.0461(8) Uani 1 1 d . . .
H26 H 0.6946 -0.1690 1.2987 0.055 Uiso 1 1 calc R . .
C27 C 0.8230(3) 0.1886(2) 1.1726(2) 0.0446(7) Uani 1 1 d . . .
C28 C 0.8804(3) 0.2697(2) 1.1025(2) 0.0456(8) Uani 1 1 d . . .
C29 C 0.8901(4) 0.3442(4) 1.2256(3) 0.0919(14) Uani 1 1 d D . .
H29 H 0.8959 0.3914 1.2645 0.138 Uiso 1 1 d RD . .
C30 C 0.9093(3) 0.2659(2) 1.00985(19) 0.0429(7) Uani 1 1 d . . .
C31 C 0.9712(3) 0.1743(2) 0.9772(2) 0.0430(7) Uani 1 1 d . . .
H31 H 0.9916 0.1107 1.0154 0.052 Uiso 1 1 calc R . .
C32 C 1.0025(2) 0.1757(2) 0.88979(19) 0.0411(7) Uani 1 1 d . . .
H32 H 1.0430 0.1129 0.8699 0.049 Uiso 1 1 calc R . .
C33 C 0.9744(3) 0.2704(2) 0.83010(19) 0.0401(7) Uani 1 1 d . . .
C34 C 0.9159(3) 0.3629(2) 0.8621(2) 0.0557(9) Uani 1 1 d . . .
H34 H 0.8987 0.4280 0.8239 0.067 Uiso 1 1 calc R . .
C35 C 0.8828(3) 0.3599(2) 0.9499(2) 0.0567(9) Uani 1 1 d . . .
H35 H 0.8416 0.4224 0.9698 0.068 Uiso 1 1 calc R . .
C36 C 1.0046(2) 0.2719(2) 0.73529(19) 0.0407(7) Uani 1 1 d . . .
C37 C 0.9689(3) 0.1873(2) 0.70202(19) 0.0406(7) Uani 1 1 d . . .
C38 C 0.8823(3) 0.0971(2) 0.75716(19) 0.0415(7) Uani 1 1 d . . .
C39 C 0.7730(3) 0.1271(3) 0.8076(2) 0.0502(8) Uani 1 1 d . . .
H39 H 0.7540 0.2044 0.8065 0.060 Uiso 1 1 calc R . .
C40 C 0.6919(3) 0.0449(3) 0.8594(2) 0.0613(10) Uani 1 1 d . . .
H40 H 0.6195 0.0669 0.8930 0.074 Uiso 1 1 calc R . .
C41 C 0.7184(3) -0.0693(3) 0.8611(3) 0.0687(11) Uani 1 1 d . . .
H41 H 0.6640 -0.1251 0.8959 0.082 Uiso 1 1 calc R . .
C42 C 0.8258(4) -0.1009(3) 0.8110(3) 0.0701(11) Uani 1 1 d . . .
H42 H 0.8445 -0.1782 0.8125 0.084 Uiso 1 1 calc R . .
C43 C 0.9057(3) -0.0183(2) 0.7587(2) 0.0531(9) Uani 1 1 d . . .
H43 H 0.9768 -0.0408 0.7237 0.064 Uiso 1 1 calc R . .
C44 C 1.0107(3) 0.1795(2) 0.60884(19) 0.0432(7) Uani 1 1 d . . .
C45 C 0.9284(3) 0.1545(3) 0.5641(2) 0.0564(9) Uani 1 1 d . . .
H45 H 0.8470 0.1436 0.5921 0.068 Uiso 1 1 calc R . .
C46 C 0.9666(4) 0.1456(3) 0.4775(3) 0.0753(12) Uani 1 1 d . . .
H46 H 0.9105 0.1297 0.4479 0.090 Uiso 1 1 calc R . .
C47 C 1.0862(5) 0.1601(3) 0.4355(3) 0.0815(13) Uani 1 1 d . . .
H47 H 1.1116 0.1546 0.3776 0.098 Uiso 1 1 calc R . .
C48 C 1.1680(4) 0.1827(3) 0.4801(2) 0.0697(11) Uani 1 1 d . . .
H48 H 1.2497 0.1911 0.4524 0.084 Uiso 1 1 calc R . .
C49 C 1.1312(3) 0.1931(3) 0.5649(2) 0.0534(8) Uani 1 1 d . . .
H49 H 1.1882 0.2096 0.5936 0.064 Uiso 1 1 calc R . .
C50 C 1.0696(3) 0.3765(2) 0.67866(19) 0.0398(7) Uani 1 1 d . . .
C51 C 1.0132(3) 0.4496(2) 0.6225(2) 0.0551(9) Uani 1 1 d . . .
H51 H 0.9350 0.4333 0.6198 0.066 Uiso 1 1 calc R . .
C52 C 1.0704(3) 0.5469(3) 0.5698(2) 0.0678(11) Uani 1 1 d . . .
H52 H 1.0299 0.5961 0.5330 0.081 Uiso 1 1 calc R . .
C53 C 1.1859(3) 0.5713(3) 0.5715(2) 0.0636(10) Uani 1 1 d . . .
H53 H 1.2255 0.6353 0.5344 0.076 Uiso 1 1 calc R . .
C54 C 1.2426(3) 0.5014(3) 0.6278(2) 0.0591(9) Uani 1 1 d . . .
H54 H 1.3212 0.5181 0.6293 0.071 Uiso 1 1 calc R . .
C55 C 1.1846(3) 0.4053(3) 0.6831(2) 0.0526(9) Uani 1 1 d . . .
H55 H 1.2230 0.3601 0.7232 0.063 Uiso 1 1 calc R . .
S1 S 0.82156(12) 0.23015(11) 1.26595(9) 0.0520(4) Uani 0.50 1 d P . .
C56' C 0.82156(12) 0.23015(11) 1.26595(9) 0.0520(4) Uani 0.50 1 d P . .
H56' H 0.7898 0.1956 1.3233 0.062 Uiso 0.50 1 calc PR . .
S1' S 0.92794(17) 0.37651(14) 1.13273(13) 0.0845(6) Uani 0.50 1 d P . .
C56 C 0.92794(17) 0.37651(14) 1.13273(13) 0.0845(6) Uani 0.50 1 d P . .
H56 H 0.9690 0.4418 1.0990 0.101 Uiso 0.50 1 calc PR . .


_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 C6 1.384(5) . ?
C1 C2 1.390(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.358(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.373(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.396(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.493(5) . ?
C7 C14 1.367(4) . ?
C7 C8 1.496(4) . ?
C8 C9 1.381(4) . ?
C8 C13 1.383(5) . ?
C9 C10 1.392(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.358(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.367(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.388(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.490(4) . ?
C14 C21 1.492(4) . ?
C15 C20 1.390(4) . ?
C15 C16 1.398(4) . ?
C16 C17 1.375(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.374(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.384(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.367(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.386(4) . ?
C21 C26 1.399(4) . ?
C22 C23 1.394(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.391(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.394(4) . ?
C24 C27 1.475(4) . ?
C25 C26 1.374(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.385(4) . ?
C27 S1 1.682(3) . ?
C28 C30 1.469(4) . ?
C28 S1' 1.613(3) . ?
C29 S1' 1.440(5) . ?
C29 S1 1.544(5) . ?
C29 H29 0.9422 . ?
C30 C35 1.392(4) . ?
C30 C31 1.392(4) . ?
C31 C32 1.375(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.401(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.384(4) . ?
C33 C36 1.490(4) . ?
C34 C35 1.377(4) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C37 1.356(4) . ?
C36 C50 1.499(4) . ?
C37 C38 1.490(4) . ?
C37 C44 1.493(4) . ?
C38 C43 1.381(4) . ?
C38 C39 1.388(4) . ?
C39 C40 1.380(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.372(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.376(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.378(4) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 C49 1.385(4) . ?
C44 C45 1.387(4) . ?
C45 C46 1.392(5) . ?
C45 H45 0.9300 . ?
C46 C47 1.369(6) . ?
C46 H46 0.9300 . ?
C47 C48 1.369(6) . ?
C47 H47 0.9300 . ?
C48 C49 1.369(5) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 C51 1.371(4) . ?
C50 C55 1.388(4) . ?
C51 C52 1.379(4) . ?
C51 H51 0.9300 . ?
C52 C53 1.364(5) . ?
C52 H52 0.9300 . ?
C53 C54 1.357(5) . ?
C53 H53 0.9300 . ?
C54 C55 1.388(4) . ?
C54 H54 0.9300 . ?
C55 H55 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
C6 C1 C2 120.0(4) . . ?
C6 C1 H1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C3 C2 C1 121.3(5) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C2 C3 C4 119.6(5) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 120.3(5) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 120.4(4) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 118.4(4) . . ?
C1 C6 C7 121.3(3) . . ?
C5 C6 C7 120.3(3) . . ?
C14 C7 C6 122.0(3) . . ?
C14 C7 C8 121.5(3) . . ?
C6 C7 C8 116.4(3) . . ?
C9 C8 C13 117.5(3) . . ?
C9 C8 C7 120.7(3) . . ?
C13 C8 C7 121.8(3) . . ?
C8 C9 C10 120.5(4) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 121.1(4) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 119.4(4) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C11 C12 C13 120.0(4) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C8 C13 C12 121.5(3) . . ?
C8 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C7 C14 C15 121.2(3) . . ?
C7 C14 C21 123.4(3) . . ?
C15 C14 C21 115.4(2) . . ?
C20 C15 C16 117.5(3) . . ?
C20 C15 C14 120.7(3) . . ?
C16 C15 C14 121.8(3) . . ?
C17 C16 C15 121.3(3) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C18 C17 C16 120.1(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 119.4(4) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C20 C19 C18 120.6(4) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C15 121.1(3) . . ?
C19 C20 H20 119.4 . . ?
C15 C20 H20 119.4 . . ?
C22 C21 C26 116.9(3) . . ?
C22 C21 C14 121.3(3) . . ?
C26 C21 C14 121.8(3) . . ?
C21 C22 C23 121.4(3) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C24 C23 C22 121.2(3) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C25 117.0(3) . . ?
C23 C24 C27 122.9(3) . . ?
C25 C24 C27 120.1(3) . . ?
C26 C25 C24 121.6(3) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C25 C26 C21 121.6(3) . . ?
C25 C26 H26 119.2 . . ?
C21 C26 H26 119.2 . . ?
C28 C27 C24 129.7(3) . . ?
C28 C27 S1 110.5(2) . . ?
C24 C27 S1 119.8(2) . . ?
C27 C28 C30 129.2(2) . . ?
C27 C28 S1' 111.7(2) . . ?
C30 C28 S1' 118.9(2) . . ?
S1' C29 S1 118.9(3) . . ?
S1' C29 H29 124.8 . . ?
S1 C29 H29 115.9 . . ?
C35 C30 C31 117.1(3) . . ?
C35 C30 C28 120.1(3) . . ?
C31 C30 C28 122.7(3) . . ?
C32 C31 C30 121.4(3) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C31 C32 C33 121.0(3) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C34 C33 C32 117.7(3) . . ?
C34 C33 C36 120.6(3) . . ?
C32 C33 C36 121.7(3) . . ?
C35 C34 C33 120.8(3) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C34 C35 C30 121.9(3) . . ?
C34 C35 H35 119.1 . . ?
C30 C35 H35 119.1 . . ?
C37 C36 C33 122.0(2) . . ?
C37 C36 C50 122.1(3) . . ?
C33 C36 C50 115.8(2) . . ?
C36 C37 C38 121.2(3) . . ?
C36 C37 C44 122.8(2) . . ?
C38 C37 C44 116.0(2) . . ?
C43 C38 C39 117.6(3) . . ?
C43 C38 C37 121.8(3) . . ?
C39 C38 C37 120.6(3) . . ?
C40 C39 C38 121.4(3) . . ?
C40 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
C41 C40 C39 119.9(3) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C40 C41 C42 119.6(3) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C41 C42 C43 120.3(3) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C42 C43 C38 121.2(3) . . ?
C42 C43 H43 119.4 . . ?
C38 C43 H43 119.4 . . ?
C49 C44 C45 117.7(3) . . ?
C49 C44 C37 122.3(3) . . ?
C45 C44 C37 120.0(3) . . ?
C44 C45 C46 120.5(3) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C47 C46 C45 120.6(3) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C48 C47 C46 119.1(4) . . ?
C48 C47 H47 120.5 . . ?
C46 C47 H47 120.5 . . ?
C49 C48 C47 120.8(4) . . ?
C49 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C48 C49 C44 121.3(3) . . ?
C48 C49 H49 119.3 . . ?
C44 C49 H49 119.3 . . ?
C51 C50 C55 117.9(3) . . ?
C51 C50 C36 119.9(2) . . ?
C55 C50 C36 122.2(3) . . ?
C50 C51 C52 121.2(3) . . ?
C50 C51 H51 119.4 . . ?
C52 C51 H51 119.4 . . ?
C53 C52 C51 120.4(3) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C54 C53 C52 119.4(3) . . ?
C54 C53 H53 120.3 . . ?
C52 C53 H53 120.3 . . ?
C53 C54 C55 120.8(3) . . ?
C53 C54 H54 119.6 . . ?
C55 C54 H54 119.6 . . ?
C50 C55 C54 120.1(3) . . ?
C50 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C29 S1 C27 97.2(2) . . ?
C29 S1' C28 101.7(2) . . ?

_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.967
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.048
