# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_PhDNTVW
_database_code_depnum_ccdc_archive 'CCDC 2010669'
loop_
_audit_author_name
_audit_author_address
'Toshihiro Okamoto'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2020-09-09 deposited with the CCDC.	2020-09-11 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C32 H20 S'
_chemical_formula_moiety         'C32 H20 S'
_chemical_formula_weight         436.57
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
_space_group_IT_number           33
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,1/2+Z
3 1/2-X,1/2+Y,1/2+Z
4 1/2+X,1/2-Y,+Z
#------------------------------------------------------------------------------
_cell_length_a                   7.5692(2)
_cell_length_b                   44.6088(13)
_cell_length_c                   6.42563(17)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     2169.64(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17583
_cell_measurement_theta_min      2.97
_cell_measurement_theta_max      68.22
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.680
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.005
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             912.00
_exptl_absorpt_coefficient_mu    1.449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_T_max  0.993

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      296
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            22413
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_theta_max         68.219
_diffrn_reflns_theta_min         3.964
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             3911
_reflns_number_gt                3042
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.823
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.0935
_refine_ls_wR_factor_gt          0.0858
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_reflns         13783
_refine_ls_number_parameters     379
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0431P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.15
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0010(3)
_refine_ls_abs_structure_details 
;
 No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.00000

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.64348(13) 0.50500(2) 0.16973(19) 0.0623(3) Uani 1 1 d . . . . .
C2 C 0.6836(4) 0.53370(8) 0.3497(6) 0.0541(9) Uani 1 1 d . . . . .
C3 C 0.7624(4) 0.42778(8) 0.4719(6) 0.0518(9) Uani 1 1 d . . . . .
C4 C 0.8300(4) 0.43998(7) 0.6635(7) 0.0526(8) Uani 1 1 d . . . . .
C5 C 0.7552(5) 0.39630(9) 0.4495(6) 0.0589(10) Uani 1 1 d . . . . .
H34 H 0.708(4) 0.3884(7) 0.323(6) 0.050(9) Uiso 1 1 d . . . . .
C6 C 0.8119(5) 0.37697(9) 0.6039(6) 0.0561(10) Uani 1 1 d . . . . .
C7 C 0.7807(4) 0.49028(8) 0.5342(6) 0.0512(9) Uani 1 1 d . . . . .
C8 C 0.7149(4) 0.47777(8) 0.3441(6) 0.0540(9) Uani 1 1 d . . . . .
C9 C 0.6438(5) 0.56331(9) 0.3222(6) 0.0571(9) Uani 1 1 d . . . . .
H35 H 0.589(4) 0.5703(6) 0.193(7) 0.067(11) Uiso 1 1 d . . . . .
C10 C 0.7602(4) 0.57345(7) 0.6708(7) 0.0528(8) Uani 1 1 d . . . . .
C11 C 0.7056(5) 0.44747(9) 0.3134(6) 0.0549(9) Uani 1 1 d . . . . .
H36 H 0.649(4) 0.4396(6) 0.193(7) 0.051(9) Uiso 1 1 d . . . . .
C12 C 0.7609(4) 0.52280(8) 0.5373(6) 0.0511(9) Uani 1 1 d . . . . .
C13 C 0.6830(4) 0.58414(8) 0.4811(6) 0.0551(9) Uani 1 1 d . . . . .
C14 C 0.8394(4) 0.47130(8) 0.6893(7) 0.0549(9) Uani 1 1 d . . . . .
H37 H 0.890(5) 0.4801(7) 0.825(6) 0.072(11) Uiso 1 1 d . . . . .
C15 C 0.7980(5) 0.59495(9) 0.8290(7) 0.0596(10) Uani 1 1 d . . . . .
H38 H 0.852(4) 0.5871(7) 0.959(7) 0.070(11) Uiso 1 1 d . . . . .
C16 C 0.7697(6) 0.62464(9) 0.7979(7) 0.0622(11) Uani 1 1 d . . . . .
H39 H 0.801(5) 0.6391(7) 0.905(7) 0.070(12) Uiso 1 1 d . . . . .
C17 C 0.6551(5) 0.61516(8) 0.4559(6) 0.0573(9) Uani 1 1 d . . . . .
H40 H 0.608(5) 0.6229(7) 0.328(6) 0.059(10) Uiso 1 1 d . . . . .
C18 C 0.7986(5) 0.54276(8) 0.6959(6) 0.0540(9) Uani 1 1 d . . . . .
H41 H 0.855(4) 0.5351(7) 0.819(7) 0.070(12) Uiso 1 1 d . . . . .
C19 C 0.8153(5) 0.34393(8) 0.5727(6) 0.0593(10) Uani 1 1 d . . . . .
C20 C 0.6846(5) 0.66845(8) 0.5715(6) 0.0588(10) Uani 1 1 d . . . . .
C21 C 0.7000(5) 0.63563(8) 0.6065(6) 0.0582(10) Uani 1 1 d . . . . .
C22 C 0.9385(6) 0.32613(9) 0.6716(8) 0.0672(10) Uani 1 1 d . . . . .
H42 H 1.030(5) 0.3351(7) 0.762(6) 0.075(13) Uiso 1 1 d . . . . .
C23 C 0.8000(5) 0.68825(9) 0.6683(8) 0.0670(11) Uani 1 1 d . . . . .
H43 H 0.895(6) 0.6801(9) 0.753(6) 0.086(14) Uiso 1 1 d . . . . .
C24 C 0.5601(6) 0.68064(10) 0.4355(7) 0.0741(12) Uani 1 1 d . . . . .
H44 H 0.470(5) 0.6666(8) 0.379(6) 0.074(13) Uiso 1 1 d . . . . .
C25 C 0.8828(5) 0.41967(9) 0.8204(7) 0.0601(10) Uani 1 1 d . . . . .
H45 H 0.929(4) 0.4283(7) 0.957(6) 0.059(10) Uiso 1 1 d . . . . .
C26 C 0.9453(7) 0.29550(10) 0.6400(8) 0.0760(12) Uani 1 1 d . . . . .
H46 H 1.039(5) 0.2833(8) 0.709(7) 0.091(15) Uiso 1 1 d . . . . .
C27 C 0.8734(5) 0.38954(10) 0.7937(6) 0.0606(11) Uani 1 1 d . . . . .
H47 H 0.910(4) 0.3757(7) 0.898(6) 0.065(11) Uiso 1 1 d . . . . .
C28 C 0.5524(7) 0.71118(11) 0.4007(8) 0.0858(15) Uani 1 1 d . . . . .
H48 H 0.459(7) 0.7184(10) 0.304(8) 0.124(18) Uiso 1 1 d . . . . .
C29 C 0.7909(6) 0.71877(9) 0.6350(8) 0.0748(13) Uani 1 1 d . . . . .
H49 H 0.880(6) 0.7327(8) 0.705(8) 0.093(15) Uiso 1 1 d . . . . .
C30 C 0.6979(6) 0.32970(10) 0.4370(8) 0.0743(13) Uani 1 1 d . . . . .
H50 H 0.606(5) 0.3419(8) 0.373(7) 0.081(14) Uiso 1 1 d . . . . .
C31 C 0.8290(7) 0.28203(11) 0.5061(8) 0.0810(14) Uani 1 1 d . . . . .
H51 H 0.834(5) 0.2596(8) 0.492(7) 0.074(12) Uiso 1 1 d . . . . .
C32 C 0.6660(7) 0.73032(11) 0.5001(8) 0.0807(13) Uani 1 1 d . . . . .
H52 H 0.658(5) 0.7532(9) 0.481(7) 0.088(14) Uiso 1 1 d . . . . .
C33 C 0.7044(7) 0.29920(11) 0.4061(8) 0.0838(15) Uani 1 1 d . . . . .
H53 H 0.623(6) 0.2898(10) 0.319(7) 0.098(15) Uiso 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C8 1.738(4) . ?
S1 C2 1.752(4) . ?
C2 C9 1.366(5) . ?
C2 C12 1.425(5) . ?
C3 C11 1.412(5) . ?
C3 C5 1.413(5) . ?
C3 C4 1.440(5) . ?
C4 C14 1.409(4) . ?
C4 C25 1.413(5) . ?
C5 C6 1.382(5) . ?
C5 H34 0.95(4) . ?
C6 C27 1.421(5) . ?
C6 C19 1.488(5) . ?
C7 C14 1.381(5) . ?
C7 C8 1.432(5) . ?
C7 C12 1.458(5) . ?
C8 C11 1.368(5) . ?
C9 C13 1.412(5) . ?
C9 H35 0.98(4) . ?
C10 C18 1.409(5) . ?
C10 C15 1.426(5) . ?
C10 C13 1.433(5) . ?
C11 H36 0.95(4) . ?
C12 C18 1.383(5) . ?
C13 C17 1.409(5) . ?
C14 H37 1.03(4) . ?
C15 C16 1.356(5) . ?
C15 H38 0.99(4) . ?
C16 C21 1.425(5) . ?
C16 H39 0.97(4) . ?
C17 C21 1.373(5) . ?
C17 H40 0.96(4) . ?
C18 H41 0.96(4) . ?
C19 C22 1.380(5) . ?
C19 C30 1.397(5) . ?
C20 C23 1.390(5) . ?
C20 C24 1.395(5) . ?
C20 C21 1.486(5) . ?
C22 C26 1.382(5) . ?
C22 H42 0.99(4) . ?
C23 C29 1.380(5) . ?
C23 H43 0.97(4) . ?
C24 C28 1.382(6) . ?
C24 H44 0.99(4) . ?
C25 C27 1.357(5) . ?
C25 H45 1.02(4) . ?
C26 C31 1.370(6) . ?
C26 H46 0.99(4) . ?
C27 H47 0.96(4) . ?
C28 C32 1.370(6) . ?
C28 H48 0.99(5) . ?
C29 C32 1.382(6) . ?
C29 H49 1.02(4) . ?
C30 C33 1.376(6) . ?
C30 H50 0.98(4) . ?
C31 C33 1.375(6) . ?
C31 H51 1.01(4) . ?
C32 H52 1.03(4) . ?
C33 H53 0.93(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 S1 C2 91.78(18) . . ?
C9 C2 C12 122.0(3) . . ?
C9 C2 S1 125.7(3) . . ?
C12 C2 S1 112.3(3) . . ?
C11 C3 C5 122.2(4) . . ?
C11 C3 C4 119.3(3) . . ?
C5 C3 C4 118.5(3) . . ?
C14 C4 C25 122.5(4) . . ?
C14 C4 C3 119.6(4) . . ?
C25 C4 C3 117.9(3) . . ?
C6 C5 C3 122.3(4) . . ?
C6 C5 H34 120(2) . . ?
C3 C5 H34 118(2) . . ?
C5 C6 C27 118.1(4) . . ?
C5 C6 C19 121.8(3) . . ?
C27 C6 C19 120.1(4) . . ?
C14 C7 C8 119.2(3) . . ?
C14 C7 C12 129.3(3) . . ?
C8 C7 C12 111.3(3) . . ?
C11 C8 C7 121.7(3) . . ?
C11 C8 S1 125.6(3) . . ?
C7 C8 S1 112.7(3) . . ?
C2 C9 C13 119.8(4) . . ?
C2 C9 H35 120.8(19) . . ?
C13 C9 H35 119.4(19) . . ?
C18 C10 C15 122.0(4) . . ?
C18 C10 C13 120.3(4) . . ?
C15 C10 C13 117.6(3) . . ?
C8 C11 C3 119.7(3) . . ?
C8 C11 H36 120.3(18) . . ?
C3 C11 H36 119.6(19) . . ?
C18 C12 C2 119.2(3) . . ?
C18 C12 C7 129.0(3) . . ?
C2 C12 C7 111.7(3) . . ?
C17 C13 C9 122.1(4) . . ?
C17 C13 C10 119.0(3) . . ?
C9 C13 C10 118.8(3) . . ?
C7 C14 C4 120.5(4) . . ?
C7 C14 H37 119.9(19) . . ?
C4 C14 H37 120(2) . . ?
C16 C15 C10 121.3(4) . . ?
C16 C15 H38 122(2) . . ?
C10 C15 H38 116(2) . . ?
C15 C16 C21 121.4(4) . . ?
C15 C16 H39 120(2) . . ?
C21 C16 H39 118(2) . . ?
C21 C17 C13 122.3(4) . . ?
C21 C17 H40 117(2) . . ?
C13 C17 H40 120(2) . . ?
C12 C18 C10 119.9(4) . . ?
C12 C18 H41 118(2) . . ?
C10 C18 H41 122(2) . . ?
C22 C19 C30 117.1(4) . . ?
C22 C19 C6 121.3(4) . . ?
C30 C19 C6 121.5(4) . . ?
C23 C20 C24 117.2(4) . . ?
C23 C20 C21 120.6(4) . . ?
C24 C20 C21 122.1(4) . . ?
C17 C21 C16 118.1(4) . . ?
C17 C21 C20 121.9(4) . . ?
C16 C21 C20 119.9(4) . . ?
C19 C22 C26 121.8(4) . . ?
C19 C22 H42 121(2) . . ?
C26 C22 H42 117(2) . . ?
C29 C23 C20 121.7(4) . . ?
C29 C23 H43 119(2) . . ?
C20 C23 H43 119(2) . . ?
C28 C24 C20 120.9(5) . . ?
C28 C24 H44 122(2) . . ?
C20 C24 H44 116(2) . . ?
C27 C25 C4 122.0(4) . . ?
C27 C25 H45 120.1(18) . . ?
C4 C25 H45 117.9(18) . . ?
C31 C26 C22 120.1(5) . . ?
C31 C26 H46 120(2) . . ?
C22 C26 H46 120(2) . . ?
C25 C27 C6 121.1(4) . . ?
C25 C27 H47 123(2) . . ?
C6 C27 H47 116(2) . . ?
C32 C28 C24 120.8(5) . . ?
C32 C28 H48 122(3) . . ?
C24 C28 H48 117(3) . . ?
C23 C29 C32 120.0(5) . . ?
C23 C29 H49 120(2) . . ?
C32 C29 H49 120(2) . . ?
C33 C30 C19 121.1(5) . . ?
C33 C30 H50 121(2) . . ?
C19 C30 H50 118(2) . . ?
C26 C31 C33 119.3(5) . . ?
C26 C31 H51 118(2) . . ?
C33 C31 H51 123(2) . . ?
C28 C32 C29 119.3(5) . . ?
C28 C32 H52 122(2) . . ?
C29 C32 H52 119(3) . . ?
C31 C33 C30 120.5(5) . . ?
C31 C33 H53 119(3) . . ?
C30 C33 H53 121(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
C8 S1 C2 C9 -175.0(3) . . . . ?
C8 S1 C2 C12 3.5(3) . . . . ?
C11 C3 C4 C14 -0.4(5) . . . . ?
C5 C3 C4 C14 179.7(3) . . . . ?
C11 C3 C4 C25 178.9(3) . . . . ?
C5 C3 C4 C25 -1.0(5) . . . . ?
C11 C3 C5 C6 179.5(4) . . . . ?
C4 C3 C5 C6 -0.5(5) . . . . ?
C3 C5 C6 C27 2.3(6) . . . . ?
C3 C5 C6 C19 -175.6(3) . . . . ?
C14 C7 C8 C11 1.2(5) . . . . ?
C12 C7 C8 C11 -174.3(3) . . . . ?
C14 C7 C8 S1 178.9(3) . . . . ?
C12 C7 C8 S1 3.4(4) . . . . ?
C2 S1 C8 C11 173.7(3) . . . . ?
C2 S1 C8 C7 -4.0(3) . . . . ?
C12 C2 C9 C13 1.4(6) . . . . ?
S1 C2 C9 C13 179.8(3) . . . . ?
C7 C8 C11 C3 -0.2(5) . . . . ?
S1 C8 C11 C3 -177.6(3) . . . . ?
C5 C3 C11 C8 179.7(3) . . . . ?
C4 C3 C11 C8 -0.2(5) . . . . ?
C9 C2 C12 C18 -0.6(6) . . . . ?
S1 C2 C12 C18 -179.2(3) . . . . ?
C9 C2 C12 C7 176.4(3) . . . . ?
S1 C2 C12 C7 -2.2(4) . . . . ?
C14 C7 C12 C18 1.0(6) . . . . ?
C8 C7 C12 C18 175.9(4) . . . . ?
C14 C7 C12 C2 -175.7(3) . . . . ?
C8 C7 C12 C2 -0.8(4) . . . . ?
C2 C9 C13 C17 175.9(3) . . . . ?
C2 C9 C13 C10 -1.6(5) . . . . ?
C18 C10 C13 C17 -176.5(3) . . . . ?
C15 C10 C13 C17 2.6(5) . . . . ?
C18 C10 C13 C9 1.1(5) . . . . ?
C15 C10 C13 C9 -179.8(3) . . . . ?
C8 C7 C14 C4 -1.9(5) . . . . ?
C12 C7 C14 C4 172.8(3) . . . . ?
C25 C4 C14 C7 -177.8(3) . . . . ?
C3 C4 C14 C7 1.5(5) . . . . ?
C18 C10 C15 C16 176.2(4) . . . . ?
C13 C10 C15 C16 -2.9(6) . . . . ?
C10 C15 C16 C21 0.3(6) . . . . ?
C9 C13 C17 C21 -177.2(4) . . . . ?
C10 C13 C17 C21 0.3(5) . . . . ?
C2 C12 C18 C10 0.1(5) . . . . ?
C7 C12 C18 C10 -176.4(3) . . . . ?
C15 C10 C18 C12 -179.4(4) . . . . ?
C13 C10 C18 C12 -0.3(5) . . . . ?
C5 C6 C19 C22 149.4(4) . . . . ?
C27 C6 C19 C22 -28.4(6) . . . . ?
C5 C6 C19 C30 -28.5(6) . . . . ?
C27 C6 C19 C30 153.7(4) . . . . ?
C13 C17 C21 C16 -2.9(6) . . . . ?
C13 C17 C21 C20 174.6(3) . . . . ?
C15 C16 C21 C17 2.6(6) . . . . ?
C15 C16 C21 C20 -175.0(4) . . . . ?
C23 C20 C21 C17 -148.8(4) . . . . ?
C24 C20 C21 C17 28.6(6) . . . . ?
C23 C20 C21 C16 28.7(6) . . . . ?
C24 C20 C21 C16 -153.9(4) . . . . ?
C30 C19 C22 C26 -0.5(6) . . . . ?
C6 C19 C22 C26 -178.5(4) . . . . ?
C24 C20 C23 C29 1.1(7) . . . . ?
C21 C20 C23 C29 178.6(4) . . . . ?
C23 C20 C24 C28 -0.4(6) . . . . ?
C21 C20 C24 C28 -177.9(4) . . . . ?
C14 C4 C25 C27 -179.9(3) . . . . ?
C3 C4 C25 C27 0.8(6) . . . . ?
C19 C22 C26 C31 0.6(7) . . . . ?
C4 C25 C27 C6 1.0(6) . . . . ?
C5 C6 C27 C25 -2.5(6) . . . . ?
C19 C6 C27 C25 175.4(3) . . . . ?
C20 C24 C28 C32 -0.5(7) . . . . ?
C20 C23 C29 C32 -0.9(7) . . . . ?
C22 C19 C30 C33 0.7(7) . . . . ?
C6 C19 C30 C33 178.7(4) . . . . ?
C22 C26 C31 C33 -0.9(7) . . . . ?
C24 C28 C32 C29 0.7(7) . . . . ?
C23 C29 C32 C28 -0.1(7) . . . . ?
C26 C31 C33 C30 1.1(8) . . . . ?
C19 C30 C33 C31 -1.0(8) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_C10-DNT-VW
_database_code_depnum_ccdc_archive 'CCDC 2010721'
loop_
_audit_author_name
_audit_author_address
'Toshihiro Okamoto'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2020-06-19 deposited with the CCDC.	2020-09-11 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C40 H52 S'
_chemical_formula_moiety         'C40 H52 S'
_chemical_formula_weight         564.91
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'A b m 2'
_space_group_name_Hall           'A 2 -2c'
_space_group_IT_number           39
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y+1/2, z'
'x, -y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1, z+1/2'
'x, -y+1, z+1/2'
#------------------------------------------------------------------------------
_cell_length_a                   7.8101(7)
_cell_length_b                   72.021(7)
_cell_length_c                   6.0554(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     3406.1(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9428
_cell_measurement_theta_min      3.68
_cell_measurement_theta_max      67.95
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.005
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1232.00
_exptl_absorpt_coefficient_mu    1.010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.517
_exptl_absorpt_correction_T_max  0.995

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      296
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            17905
_diffrn_reflns_av_R_equivalents  0.1038
_diffrn_reflns_theta_max         68.215
_diffrn_reflns_theta_min         3.682
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -86
_diffrn_reflns_limit_k_max       86
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             3105
_reflns_number_gt                1849
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.791
_reflns_Friedel_fraction_max     0.980
_reflns_Friedel_fraction_full    0.983

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1590
_refine_ls_R_factor_gt           0.1418
_refine_ls_wR_factor_ref         0.4039
_refine_ls_wR_factor_gt          0.3883
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3105
_refine_ls_number_parameters     187
_refine_ls_goodness_of_fit_ref   1.349
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.55
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 500 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.12(2)

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.6367(4) 0.2500 0.3716(7) 0.0937(12) Uani 1 2 d S T P . .
C2 C 0.6959(11) 0.26743(17) 0.5601(14) 0.087(3) Uani 1 1 d . . . . .
C3 C 0.7788(11) 0.26000(16) 0.7524(14) 0.094(3) Uani 1 1 d . . . . .
C5 C 0.8044(13) 0.2914(2) 0.887(2) 0.113(4) Uani 1 1 d . . . . .
C4 C 0.8295(11) 0.2724(2) 0.9152(15) 0.102(4) Uani 1 1 d . . . . .
H4 H 0.8805 0.2680 1.0437 0.122 Uiso 1 1 calc R U . . .
C10 C 0.7141(15) 0.29821(18) 0.6953(19) 0.107(3) Uani 1 1 d . . . . .
C1 C 0.6637(13) 0.2850(2) 0.5293(18) 0.104(3) Uani 1 1 d . . . . .
H1 H 0.6088 0.2889 0.4014 0.125 Uiso 1 1 calc R U . . .
C6 C 0.8417(17) 0.3044(2) 1.052(2) 0.131(5) Uani 1 1 d . . . . .
H6 H 0.8889 0.3002 1.1844 0.157 Uiso 1 1 calc R U . . .
C7 C 0.811(2) 0.3230(3) 1.027(2) 0.158(7) Uani 1 1 d . . . . .
H7 H 0.8466 0.3312 1.1375 0.190 Uiso 1 1 calc R U . . .
C9 C 0.684(2) 0.3174(2) 0.678(2) 0.143(5) Uani 1 1 d . . . . .
H9 H 0.6312 0.3216 0.5502 0.172 Uiso 1 1 calc R U . . .
C8 C 0.727(2) 0.3305(2) 0.834(2) 0.134(5) Uani 1 1 d . . . . .
C12 C 0.767(3) 0.3598(2) 0.624(3) 0.162(6) Uani 1 1 d . . . . .
H12A H 0.7284 0.3534 0.4928 0.194 Uiso 1 1 calc R U . . .
H12B H 0.8902 0.3586 0.6312 0.194 Uiso 1 1 calc R U . . .
C13 C 0.725(3) 0.3796(2) 0.598(4) 0.183(7) Uani 1 1 d . . . . .
H13A H 0.6016 0.3808 0.6064 0.220 Uiso 1 1 calc R U . . .
H13B H 0.7715 0.3861 0.7258 0.220 Uiso 1 1 calc R U . . .
C14 C 0.781(3) 0.38966(19) 0.403(4) 0.179(7) Uani 1 1 d . . . . .
H14A H 0.7419 0.3827 0.2750 0.215 Uiso 1 1 calc R U . . .
H14B H 0.9056 0.3893 0.4003 0.215 Uiso 1 1 calc R U . . .
C15 C 0.728(3) 0.40988(19) 0.370(5) 0.182(7) Uani 1 1 d . . . . .
H15A H 0.6041 0.4103 0.3773 0.218 Uiso 1 1 calc R U . . .
H15B H 0.7711 0.4169 0.4950 0.218 Uiso 1 1 calc R U . . .
C11 C 0.694(3) 0.3505(2) 0.814(3) 0.179(7) Uani 1 1 d . . . . .
H11A H 0.5714 0.3524 0.8124 0.214 Uiso 1 1 calc R U . . .
H11B H 0.7383 0.3566 0.9462 0.214 Uiso 1 1 calc R U . . .
C19 C 0.716(3) 0.4704(2) -0.058(5) 0.213(10) Uani 1 1 d . . . . .
H19A H 0.5921 0.4703 -0.0672 0.255 Uiso 1 1 calc R U . . .
H19B H 0.7470 0.4770 0.0761 0.255 Uiso 1 1 calc R U . . .
C16 C 0.779(3) 0.4196(2) 0.175(4) 0.202(9) Uani 1 1 d . . . . .
H16A H 0.7333 0.4129 0.0484 0.243 Uiso 1 1 calc R U . . .
H16B H 0.9024 0.4191 0.1648 0.243 Uiso 1 1 calc R U . . .
C17 C 0.724(3) 0.43969(18) 0.156(4) 0.178(7) Uani 1 1 d . . . . .
H17A H 0.5994 0.4401 0.1597 0.213 Uiso 1 1 calc R U . . .
H17B H 0.7643 0.4462 0.2859 0.213 Uiso 1 1 calc R U . . .
C20 C 0.783(4) 0.4807(3) -0.245(6) 0.280(18) Uani 1 1 d . . . . .
H20A H 0.7366 0.4930 -0.2442 0.336 Uiso 1 1 calc R U . . .
H20B H 0.9051 0.4812 -0.2360 0.336 Uiso 1 1 calc R U . . .
H20C H 0.7499 0.4745 -0.3796 0.336 Uiso 1 1 calc R U . . .
C18 C 0.780(3) 0.4502(2) -0.040(4) 0.209(11) Uani 1 1 d . . . . .
H18A H 0.7435 0.4435 -0.1708 0.251 Uiso 1 1 calc R U . . .
H18B H 0.9046 0.4504 -0.0410 0.251 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXT Version 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C2 1.759(11) 4 ?
S1 C2 1.759(11) . ?
C2 C1 1.301(15) . ?
C2 C3 1.436(12) . ?
C3 C4 1.389(14) . ?
C3 C3 1.44(2) 4 ?
C5 C4 1.388(17) . ?
C5 C6 1.399(19) . ?
C5 C10 1.447(16) . ?
C4 H4 0.9300 . ?
C10 C9 1.405(19) . ?
C10 C1 1.441(17) . ?
C1 H1 0.9300 . ?
C6 C7 1.37(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.45(2) . ?
C7 H7 0.9300 . ?
C9 C8 1.375(19) . ?
C9 H9 0.9300 . ?
C8 C11 1.47(2) . ?
C12 C11 1.45(2) . ?
C12 C13 1.47(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.46(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.53(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.43(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C19 C20 1.45(4) . ?
C19 C18 1.55(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C16 C17 1.52(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.47(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 S1 C2 91.1(7) 4 . ?
C1 C2 C3 124.4(10) . . ?
C1 C2 S1 123.3(8) . . ?
C3 C2 S1 112.3(9) . . ?
C4 C3 C2 117.6(11) . . ?
C4 C3 C3 130.1(7) . 4 ?
C2 C3 C3 111.9(7) . 4 ?
C4 C5 C6 122.8(11) . . ?
C4 C5 C10 120.0(12) . . ?
C6 C5 C10 116.6(13) . . ?
C5 C4 C3 120.5(10) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C9 C10 C1 123.7(11) . . ?
C9 C10 C5 118.3(12) . . ?
C1 C10 C5 118.0(11) . . ?
C2 C1 C10 119.3(10) . . ?
C2 C1 H1 120.3 . . ?
C10 C1 H1 120.3 . . ?
C7 C6 C5 122.7(13) . . ?
C7 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
C6 C7 C8 122.1(14) . . ?
C6 C7 H7 118.9 . . ?
C8 C7 H7 118.9 . . ?
C8 C9 C10 125.7(14) . . ?
C8 C9 H9 117.1 . . ?
C10 C9 H9 117.1 . . ?
C9 C8 C7 114.3(14) . . ?
C9 C8 C11 125.2(15) . . ?
C7 C8 C11 120.5(14) . . ?
C11 C12 C13 116.5(18) . . ?
C11 C12 H12A 108.2 . . ?
C13 C12 H12A 108.2 . . ?
C11 C12 H12B 108.2 . . ?
C13 C12 H12B 108.2 . . ?
H12A C12 H12B 107.3 . . ?
C14 C13 C12 120.0(18) . . ?
C14 C13 H13A 107.3 . . ?
C12 C13 H13A 107.3 . . ?
C14 C13 H13B 107.3 . . ?
C12 C13 H13B 107.3 . . ?
H13A C13 H13B 106.9 . . ?
C13 C14 C15 120(2) . . ?
C13 C14 H14A 107.4 . . ?
C15 C14 H14A 107.4 . . ?
C13 C14 H14B 107.4 . . ?
C15 C14 H14B 107.4 . . ?
H14A C14 H14B 106.9 . . ?
C16 C15 C14 120(2) . . ?
C16 C15 H15A 107.3 . . ?
C14 C15 H15A 107.3 . . ?
C16 C15 H15B 107.3 . . ?
C14 C15 H15B 107.3 . . ?
H15A C15 H15B 106.9 . . ?
C12 C11 C8 116.8(16) . . ?
C12 C11 H11A 108.1 . . ?
C8 C11 H11A 108.1 . . ?
C12 C11 H11B 108.1 . . ?
C8 C11 H11B 108.1 . . ?
H11A C11 H11B 107.3 . . ?
C20 C19 C18 115(2) . . ?
C20 C19 H19A 108.6 . . ?
C18 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
C18 C19 H19B 108.6 . . ?
H19A C19 H19B 107.5 . . ?
C15 C16 C17 116.9(18) . . ?
C15 C16 H16A 108.1 . . ?
C17 C16 H16A 108.1 . . ?
C15 C16 H16B 108.1 . . ?
C17 C16 H16B 108.1 . . ?
H16A C16 H16B 107.3 . . ?
C18 C17 C16 117.8(17) . . ?
C18 C17 H17A 107.9 . . ?
C16 C17 H17A 107.9 . . ?
C18 C17 H17B 107.9 . . ?
C16 C17 H17B 107.9 . . ?
H17A C17 H17B 107.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C18 C19 116.3(19) . . ?
C17 C18 H18A 108.2 . . ?
C19 C18 H18A 108.2 . . ?
C17 C18 H18B 108.2 . . ?
C19 C18 H18B 108.2 . . ?
H18A C18 H18B 107.4 . . ?

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 C2 C1 -171.4(6) 4 . . . ?
C2 S1 C2 C3 7.0(9) 4 . . . ?
C1 C2 C3 C4 -0.7(13) . . . . ?
S1 C2 C3 C4 -179.1(6) . . . . ?
C1 C2 C3 C3 173.1(8) . . . 4 ?
S1 C2 C3 C3 -5.3(6) . . . 4 ?
C6 C5 C4 C3 175.3(10) . . . . ?
C10 C5 C4 C3 4.4(14) . . . . ?
C2 C3 C4 C5 -1.8(13) . . . . ?
C3 C3 C4 C5 -174.3(6) 4 . . . ?
C4 C5 C10 C9 177.1(12) . . . . ?
C6 C5 C10 C9 5.6(16) . . . . ?
C4 C5 C10 C1 -4.5(15) . . . . ?
C6 C5 C10 C1 -176.0(10) . . . . ?
C3 C2 C1 C10 0.5(15) . . . . ?
S1 C2 C1 C10 178.7(7) . . . . ?
C9 C10 C1 C2 -179.6(11) . . . . ?
C5 C10 C1 C2 2.0(15) . . . . ?
C4 C5 C6 C7 -177.8(13) . . . . ?
C10 C5 C6 C7 -6.6(19) . . . . ?
C5 C6 C7 C8 5(3) . . . . ?
C1 C10 C9 C8 178.6(14) . . . . ?
C5 C10 C9 C8 -3(2) . . . . ?
C10 C9 C8 C7 1(3) . . . . ?
C10 C9 C8 C11 -179.7(16) . . . . ?
C6 C7 C8 C9 -2(3) . . . . ?
C6 C7 C8 C11 179.0(17) . . . . ?
C11 C12 C13 C14 -175.2(19) . . . . ?
C12 C13 C14 C15 176.0(18) . . . . ?
C13 C14 C15 C16 -178(2) . . . . ?
C13 C12 C11 C8 176.5(16) . . . . ?
C9 C8 C11 C12 -57(3) . . . . ?
C7 C8 C11 C12 122(2) . . . . ?
C14 C15 C16 C17 -178.9(18) . . . . ?
C15 C16 C17 C18 177(2) . . . . ?
C16 C17 C18 C19 177.7(18) . . . . ?
C20 C19 C18 C17 176(2) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_C10Ph-DNT-VW
_database_code_depnum_ccdc_archive 'CCDC 2010670'
loop_
_audit_author_name
_audit_author_address
'Toshihiro Okamoto'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2020-06-18 deposited with the CCDC.	2020-09-11 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C52 H60 S'
_chemical_formula_moiety         'C52 H60 S'
_chemical_formula_weight         717.11
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
_space_group_IT_number           5
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,+Y,-Z
3 1/2+X,1/2+Y,+Z
4 1/2-X,1/2+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   88.606(9)
_cell_length_b                   5.9952(6)
_cell_length_c                   7.9159(8)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.978(6)
_cell_angle_gamma                90.0000
_cell_volume                     4204.4(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9274
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      68.10
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          1.000
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.005
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1552.00
_exptl_absorpt_coefficient_mu    0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.572
_exptl_absorpt_correction_T_max  0.995

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      296
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            24528
_diffrn_reflns_av_R_equivalents  0.1269
_diffrn_reflns_theta_max         68.250
_diffrn_reflns_theta_min         2.993
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_limit_h_min       -106
_diffrn_reflns_limit_h_max       103
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7294
_reflns_number_gt                2879
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.723
_reflns_Friedel_fraction_max     0.887
_reflns_Friedel_fraction_full    0.891

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1850
_refine_ls_R_factor_gt           0.0734
_refine_ls_wR_factor_ref         0.1830
_refine_ls_wR_factor_gt          0.1350
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7294
_refine_ls_number_parameters     478
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0620P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 745 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(3)

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.75227(2) 0.5420(4) 0.3694(2) 0.0788(6) Uani 1 1 d . . . . .
C2 C 0.76656(9) 0.3541(11) 0.3221(7) 0.0679(19) Uani 1 1 d . . . . .
C3 C 0.78668(9) 0.0185(14) 0.2306(7) 0.0674(18) Uani 1 1 d . . . . .
C4 C 0.74473(9) 0.1628(11) 0.2211(8) 0.0628(18) Uani 1 1 d . . . . .
C5 C 0.73844(9) 0.3596(11) 0.2921(7) 0.0660(18) Uani 1 1 d . . . . .
C6 C 0.68758(10) 0.0950(12) 0.1890(8) 0.070(2) Uani 1 1 d . . . . .
C7 C 0.71317(9) 0.2257(13) 0.2411(8) 0.0694(19) Uani 1 1 d . . . . .
C8 C 0.67105(10) 0.1285(13) 0.1904(9) 0.078(2) Uani 1 1 d . . . . .
C9 C 0.69379(10) -0.1036(13) 0.1229(8) 0.079(2) Uani 1 1 d . . . . .
H9 H 0.6874 -0.2172 0.0868 0.095 Uiso 1 1 calc R U . . .
C10 C 0.71942(9) 0.0314(15) 0.1701(7) 0.0680(17) Uani 1 1 d . . . . .
C11 C 0.78147(9) 0.3811(12) 0.3591(8) 0.0731(19) Uani 1 1 d . . . . .
H11 H 0.7848 0.5096 0.4140 0.088 Uiso 1 1 calc R U . . .
C12 C 0.70886(10) -0.1317(13) 0.1114(8) 0.078(2) Uani 1 1 d . . . . .
H12 H 0.7125 -0.2623 0.0633 0.094 Uiso 1 1 calc R U . . .
C13 C 0.81248(10) -0.1075(13) 0.2147(8) 0.082(2) Uani 1 1 d . . . . .
H13 H 0.8192 -0.2172 0.1819 0.098 Uiso 1 1 calc R U . . .
C14 C 0.72340(9) 0.3904(12) 0.3024(7) 0.074(2) Uani 1 1 d . . . . .
H14 H 0.7197 0.5207 0.3500 0.089 Uiso 1 1 calc R U . . .
C15 C 0.76100(9) 0.1588(12) 0.2387(8) 0.0672(19) Uani 1 1 d . . . . .
C16 C 0.79199(9) 0.2135(14) 0.3141(8) 0.0710(19) Uani 1 1 d . . . . .
C17 C 0.73500(9) 0.0014(12) 0.1595(7) 0.072(2) Uani 1 1 d . . . . .
H17 H 0.7388 -0.1276 0.1110 0.087 Uiso 1 1 calc R U . . .
C18 C 0.81808(10) 0.0908(13) 0.2922(8) 0.073(2) Uani 1 1 d . . . . .
C19 C 0.77123(9) -0.0039(11) 0.1964(7) 0.070(2) Uani 1 1 d . . . . .
H19 H 0.7677 -0.1329 0.1433 0.084 Uiso 1 1 calc R U . . .
C20 C 0.79756(9) -0.1398(12) 0.1879(7) 0.076(2) Uani 1 1 d . . . . .
H20 H 0.7944 -0.2731 0.1389 0.092 Uiso 1 1 calc R U . . .
C21 C 0.80772(9) 0.2433(12) 0.3426(7) 0.073(2) Uani 1 1 d . . . . .
H21 H 0.8111 0.3716 0.3976 0.088 Uiso 1 1 calc R U . . .
C22 C 0.69751(9) 0.2542(12) 0.2509(8) 0.075(2) Uani 1 1 d . . . . .
H22 H 0.6937 0.3829 0.3002 0.090 Uiso 1 1 calc R U . . .
C23 C 0.83466(11) 0.1300(14) 0.3100(9) 0.086(2) Uani 1 1 d . . . . .
C24 C 0.63917(11) 0.1911(18) 0.1951(11) 0.103(3) Uani 1 1 d . . . . .
C25 C 0.86591(11) 0.2051(18) 0.3443(12) 0.105(3) Uani 1 1 d . . . . .
C26 C 0.66121(10) -0.0017(15) 0.0960(10) 0.102(3) Uani 1 1 d . . . . .
H26 H 0.6650 -0.1143 0.0283 0.122 Uiso 1 1 calc R U . . .
C27 C 0.66436(10) 0.2972(15) 0.2807(10) 0.111(3) Uani 1 1 d . . . . .
H27 H 0.6705 0.3955 0.3414 0.134 Uiso 1 1 calc R U . . .
C28 C 0.64898(12) 0.3259(16) 0.2845(11) 0.123(3) Uani 1 1 d . . . . .
H28 H 0.6451 0.4405 0.3499 0.148 Uiso 1 1 calc R U . . .
C29 C 0.84033(12) 0.3014(16) 0.4068(11) 0.123(3) Uani 1 1 d . . . . .
H29 H 0.8337 0.3949 0.4629 0.147 Uiso 1 1 calc R U . . .
C30 C 0.86035(11) 0.034(2) 0.2513(11) 0.123(3) Uani 1 1 d . . . . .
H30 H 0.8670 -0.0628 0.1984 0.148 Uiso 1 1 calc R U . . .
C31 C 0.64563(11) 0.032(2) 0.0999(11) 0.122(3) Uani 1 1 d . . . . .
H31 H 0.6394 -0.0593 0.0339 0.146 Uiso 1 1 calc R U . . .
C32 C 0.85578(13) 0.3383(17) 0.4227(12) 0.135(4) Uani 1 1 d . . . . .
H32 H 0.8593 0.4567 0.4885 0.162 Uiso 1 1 calc R U . . .
C33 C 0.62229(11) 0.2118(18) 0.2077(13) 0.141(3) Uani 1 1 d . . . . .
H33A H 0.6177 0.1029 0.1319 0.169 Uiso 1 1 calc R U . . .
H33B H 0.6195 0.1703 0.3216 0.169 Uiso 1 1 calc R U . . .
C34 C 0.59873(10) 0.4482(19) 0.2017(13) 0.138(4) Uani 1 1 d . . . . .
H34A H 0.5937 0.3330 0.1355 0.166 Uiso 1 1 calc R U . . .
H34B H 0.5972 0.4125 0.3197 0.166 Uiso 1 1 calc R U . . .
C35 C 0.91291(12) 0.687(2) 0.2835(14) 0.158(4) Uani 1 1 d . . . . .
H35A H 0.9074 0.8114 0.3308 0.190 Uiso 1 1 calc R U . . .
H35B H 0.9118 0.6963 0.1616 0.190 Uiso 1 1 calc R U . . .
C36 C 0.88935(10) 0.4489(17) 0.3007(12) 0.135(4) Uani 1 1 d . . . . .
H36A H 0.8839 0.5758 0.3445 0.163 Uiso 1 1 calc R U . . .
H36B H 0.8879 0.4477 0.1790 0.163 Uiso 1 1 calc R U . . .
C37 C 0.84500(11) 0.0008(17) 0.2334(10) 0.115(3) Uani 1 1 d . . . . .
H37 H 0.8416 -0.1162 0.1656 0.138 Uiso 1 1 calc R U . . .
C38 C 0.61536(10) 0.4303(18) 0.1700(11) 0.137(4) Uani 1 1 d . . . . .
H38A H 0.6171 0.4650 0.0522 0.164 Uiso 1 1 calc R U . . .
H38B H 0.6205 0.5427 0.2374 0.164 Uiso 1 1 calc R U . . .
C39 C 0.88276(11) 0.2448(18) 0.3698(12) 0.138(3) Uani 1 1 d . . . . .
H39A H 0.8849 0.2430 0.4904 0.166 Uiso 1 1 calc R U . . .
H39B H 0.8880 0.1190 0.3213 0.166 Uiso 1 1 calc R U . . .
C40 C 0.57467(11) 0.677(2) 0.2069(13) 0.154(4) Uani 1 1 d . . . . .
H40A H 0.5694 0.5604 0.1454 0.185 Uiso 1 1 calc R U . . .
H40B H 0.5737 0.6453 0.3262 0.185 Uiso 1 1 calc R U . . .
C41 C 0.92929(12) 0.714(2) 0.3298(14) 0.173(4) Uani 1 1 d . . . . .
H41A H 0.9302 0.7052 0.4518 0.207 Uiso 1 1 calc R U . . .
H41B H 0.9347 0.5877 0.2840 0.207 Uiso 1 1 calc R U . . .
C42 C 0.90592(11) 0.4824(19) 0.3388(14) 0.153(4) Uani 1 1 d . . . . .
H42A H 0.9074 0.4716 0.4602 0.183 Uiso 1 1 calc R U . . .
H42B H 0.9113 0.3592 0.2886 0.183 Uiso 1 1 calc R U . . .
C43 C 0.93707(13) 0.916(2) 0.2762(14) 0.179(5) Uani 1 1 d . . . . .
H43A H 0.9316 1.0433 0.3208 0.214 Uiso 1 1 calc R U . . .
H43B H 0.9363 0.9246 0.1540 0.214 Uiso 1 1 calc R U . . .
C44 C 0.56680(12) 0.887(2) 0.1722(15) 0.171(4) Uani 1 1 d . . . . .
H44A H 0.5678 0.9189 0.0527 0.205 Uiso 1 1 calc R U . . .
H44B H 0.5721 1.0042 0.2332 0.205 Uiso 1 1 calc R U . . .
C45 C 0.59089(11) 0.660(2) 0.1662(13) 0.148(4) Uani 1 1 d . . . . .
H45A H 0.5919 0.6914 0.0468 0.178 Uiso 1 1 calc R U . . .
H45B H 0.5962 0.7766 0.2275 0.178 Uiso 1 1 calc R U . . .
C46 C 0.55081(12) 0.905(2) 0.2130(16) 0.179(5) Uani 1 1 d . . . . .
H46A H 0.5456 0.7854 0.1529 0.215 Uiso 1 1 calc R U . . .
H46B H 0.5500 0.8721 0.3325 0.215 Uiso 1 1 calc R U . . .
C47 C 0.96121(14) 1.137(3) 0.2716(18) 0.219(6) Uani 1 1 d . . . . .
H47A H 0.9606 1.1461 0.1493 0.263 Uiso 1 1 calc R U . . .
H47B H 0.9561 1.2675 0.3158 0.263 Uiso 1 1 calc R U . . .
C48 C 0.54243(12) 1.102(2) 0.1821(16) 0.197(6) Uani 1 1 d . . . . .
H48A H 0.5431 1.1338 0.0623 0.237 Uiso 1 1 calc R U . . .
H48B H 0.5476 1.2220 0.2410 0.237 Uiso 1 1 calc R U . . .
C49 C 0.52670(14) 1.118(3) 0.2246(19) 0.230(7) Uani 1 1 d . . . . .
H49A H 0.5215 0.9972 0.1671 0.276 Uiso 1 1 calc R U . . .
H49B H 0.5260 1.0895 0.3448 0.276 Uiso 1 1 calc R U . . .
C50 C 0.95305(14) 0.942(3) 0.3241(18) 0.206(6) Uani 1 1 d . . . . .
H50A H 0.9537 0.9349 0.4464 0.247 Uiso 1 1 calc R U . . .
H50B H 0.9584 0.8127 0.2813 0.247 Uiso 1 1 calc R U . . .
C51 C 0.51844(14) 1.315(3) 0.191(2) 0.285(9) Uani 1 1 d . . . . .
H51A H 0.5082 1.2960 0.2271 0.342 Uiso 1 1 calc R U . . .
H51B H 0.5230 1.4375 0.2504 0.342 Uiso 1 1 calc R U . . .
H51C H 0.5185 1.3446 0.0715 0.342 Uiso 1 1 calc R U . . .
C52 C 0.97691(15) 1.150(3) 0.322(2) 0.276(9) Uani 1 1 d . . . . .
H52A H 0.9775 1.1501 0.4440 0.331 Uiso 1 1 calc R U . . .
H52B H 0.9818 1.0153 0.2835 0.331 Uiso 1 1 calc R U . . .
C53 C 0.98551(16) 1.335(3) 0.264(2) 0.317(10) Uani 1 1 d . . . . .
H53A H 0.9957 1.3233 0.3060 0.381 Uiso 1 1 calc R U . . .
H53B H 0.9855 1.3361 0.1424 0.381 Uiso 1 1 calc R U . . .
H53C H 0.9811 1.4715 0.3037 0.381 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXT Version 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C2 1.741(7) . ?
S1 C5 1.745(7) . ?
C2 C11 1.358(8) . ?
C2 C15 1.428(8) . ?
C3 C19 1.398(8) . ?
C3 C20 1.398(8) . ?
C3 C16 1.419(9) . ?
C4 C17 1.379(8) . ?
C4 C5 1.424(8) . ?
C4 C15 1.446(9) . ?
C5 C14 1.349(8) . ?
C6 C22 1.382(8) . ?
C6 C9 1.416(9) . ?
C6 C8 1.479(9) . ?
C7 C22 1.402(8) . ?
C7 C10 1.410(9) . ?
C7 C14 1.420(9) . ?
C8 C27 1.378(9) . ?
C8 C26 1.380(9) . ?
C9 C12 1.350(9) . ?
C9 H9 0.9300 . ?
C10 C17 1.396(8) . ?
C10 C12 1.426(9) . ?
C11 C16 1.420(9) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C20 1.349(8) . ?
C13 C18 1.423(9) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C19 1.377(8) . ?
C16 C21 1.419(8) . ?
C17 H17 0.9300 . ?
C18 C21 1.360(8) . ?
C18 C23 1.492(10) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C37 1.351(10) . ?
C23 C29 1.372(10) . ?
C24 C31 1.349(12) . ?
C24 C28 1.374(10) . ?
C24 C33 1.506(10) . ?
C25 C30 1.351(11) . ?
C25 C32 1.359(11) . ?
C25 C39 1.522(10) . ?
C26 C31 1.396(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.374(9) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C32 1.390(10) . ?
C29 H29 0.9300 . ?
C30 C37 1.380(9) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C38 1.475(12) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C45 1.471(12) . ?
C34 C38 1.503(10) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C42 1.446(13) . ?
C35 C41 1.499(11) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C39 1.466(11) . ?
C36 C42 1.507(10) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37 0.9300 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C44 1.461(13) . ?
C40 C45 1.482(11) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C43 1.460(13) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C50 1.467(13) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C46 1.462(12) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C48 1.416(14) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C52 1.442(16) . ?
C47 C50 1.442(16) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.442(13) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C51 1.410(14) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 C53 1.426(17) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 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
C2 S1 C5 91.6(4) . . ?
C11 C2 C15 121.6(7) . . ?
C11 C2 S1 125.8(6) . . ?
C15 C2 S1 112.5(6) . . ?
C19 C3 C20 124.4(8) . . ?
C19 C3 C16 119.0(7) . . ?
C20 C3 C16 116.6(7) . . ?
C17 C4 C5 118.3(7) . . ?
C17 C4 C15 129.7(7) . . ?
C5 C4 C15 111.8(7) . . ?
C14 C5 C4 122.1(7) . . ?
C14 C5 S1 125.5(6) . . ?
C4 C5 S1 112.3(6) . . ?
C22 C6 C9 117.5(7) . . ?
C22 C6 C8 121.9(7) . . ?
C9 C6 C8 120.5(7) . . ?
C22 C7 C10 121.2(7) . . ?
C22 C7 C14 121.5(8) . . ?
C10 C7 C14 117.2(7) . . ?
C27 C8 C26 115.0(8) . . ?
C27 C8 C6 122.6(8) . . ?
C26 C8 C6 122.4(8) . . ?
C12 C9 C6 121.4(8) . . ?
C12 C9 H9 119.3 . . ?
C6 C9 H9 119.3 . . ?
C17 C10 C7 121.7(8) . . ?
C17 C10 C12 122.4(8) . . ?
C7 C10 C12 115.9(7) . . ?
C2 C11 C16 120.1(7) . . ?
C2 C11 H11 119.9 . . ?
C16 C11 H11 119.9 . . ?
C9 C12 C10 122.4(8) . . ?
C9 C12 H12 118.8 . . ?
C10 C12 H12 118.8 . . ?
C20 C13 C18 121.4(8) . . ?
C20 C13 H13 119.3 . . ?
C18 C13 H13 119.3 . . ?
C5 C14 C7 120.6(7) . . ?
C5 C14 H14 119.7 . . ?
C7 C14 H14 119.7 . . ?
C19 C15 C2 118.0(7) . . ?
C19 C15 C4 130.3(7) . . ?
C2 C15 C4 111.5(7) . . ?
C3 C16 C21 119.6(7) . . ?
C3 C16 C11 119.1(7) . . ?
C21 C16 C11 121.2(8) . . ?
C4 C17 C10 120.1(7) . . ?
C4 C17 H17 120.0 . . ?
C10 C17 H17 120.0 . . ?
C21 C18 C13 117.1(7) . . ?
C21 C18 C23 122.3(8) . . ?
C13 C18 C23 120.5(8) . . ?
C15 C19 C3 122.1(7) . . ?
C15 C19 H19 119.0 . . ?
C3 C19 H19 119.0 . . ?
C13 C20 C3 122.8(7) . . ?
C13 C20 H20 118.6 . . ?
C3 C20 H20 118.6 . . ?
C18 C21 C16 122.3(7) . . ?
C18 C21 H21 118.9 . . ?
C16 C21 H21 118.8 . . ?
C6 C22 C7 121.4(7) . . ?
C6 C22 H22 119.3 . . ?
C7 C22 H22 119.3 . . ?
C37 C23 C29 115.8(9) . . ?
C37 C23 C18 122.8(9) . . ?
C29 C23 C18 121.4(9) . . ?
C31 C24 C28 115.7(9) . . ?
C31 C24 C33 121.8(10) . . ?
C28 C24 C33 122.5(10) . . ?
C30 C25 C32 117.2(10) . . ?
C30 C25 C39 122.6(10) . . ?
C32 C25 C39 120.1(10) . . ?
C8 C26 C31 121.4(9) . . ?
C8 C26 H26 119.3 . . ?
C31 C26 H26 119.3 . . ?
C28 C27 C8 122.6(8) . . ?
C28 C27 H27 118.7 . . ?
C8 C27 H27 118.7 . . ?
C24 C28 C27 122.2(9) . . ?
C24 C28 H28 118.9 . . ?
C27 C28 H28 118.9 . . ?
C23 C29 C32 121.4(9) . . ?
C23 C29 H29 119.3 . . ?
C32 C29 H29 119.3 . . ?
C25 C30 C37 121.0(10) . . ?
C25 C30 H30 119.5 . . ?
C37 C30 H30 119.5 . . ?
C24 C31 C26 123.0(10) . . ?
C24 C31 H31 118.5 . . ?
C26 C31 H31 118.5 . . ?
C25 C32 C29 121.5(10) . . ?
C25 C32 H32 119.3 . . ?
C29 C32 H32 119.3 . . ?
C38 C33 C24 118.0(9) . . ?
C38 C33 H33A 107.8 . . ?
C24 C33 H33A 107.8 . . ?
C38 C33 H33B 107.8 . . ?
C24 C33 H33B 107.8 . . ?
H33A C33 H33B 107.1 . . ?
C45 C34 C38 119.4(10) . . ?
C45 C34 H34A 107.5 . . ?
C38 C34 H34A 107.5 . . ?
C45 C34 H34B 107.5 . . ?
C38 C34 H34B 107.5 . . ?
H34A C34 H34B 107.0 . . ?
C42 C35 C41 115.9(11) . . ?
C42 C35 H35A 108.3 . . ?
C41 C35 H35A 108.3 . . ?
C42 C35 H35B 108.3 . . ?
C41 C35 H35B 108.3 . . ?
H35A C35 H35B 107.4 . . ?
C39 C36 C42 115.5(9) . . ?
C39 C36 H36A 108.4 . . ?
C42 C36 H36A 108.4 . . ?
C39 C36 H36B 108.4 . . ?
C42 C36 H36B 108.4 . . ?
H36A C36 H36B 107.5 . . ?
C23 C37 C30 123.1(9) . . ?
C23 C37 H37 118.4 . . ?
C30 C37 H37 118.4 . . ?
C33 C38 C34 115.8(9) . . ?
C33 C38 H38A 108.3 . . ?
C34 C38 H38A 108.3 . . ?
C33 C38 H38B 108.3 . . ?
C34 C38 H38B 108.3 . . ?
H38A C38 H38B 107.4 . . ?
C36 C39 C25 118.5(8) . . ?
C36 C39 H39A 107.7 . . ?
C25 C39 H39A 107.7 . . ?
C36 C39 H39B 107.7 . . ?
C25 C39 H39B 107.7 . . ?
H39A C39 H39B 107.1 . . ?
C44 C40 C45 118.9(10) . . ?
C44 C40 H40A 107.6 . . ?
C45 C40 H40A 107.6 . . ?
C44 C40 H40B 107.6 . . ?
C45 C40 H40B 107.6 . . ?
H40A C40 H40B 107.0 . . ?
C43 C41 C35 118.6(11) . . ?
C43 C41 H41A 107.7 . . ?
C35 C41 H41A 107.7 . . ?
C43 C41 H41B 107.7 . . ?
C35 C41 H41B 107.7 . . ?
H41A C41 H41B 107.1 . . ?
C35 C42 C36 118.3(10) . . ?
C35 C42 H42A 107.7 . . ?
C36 C42 H42A 107.7 . . ?
C35 C42 H42B 107.7 . . ?
C36 C42 H42B 107.7 . . ?
H42A C42 H42B 107.1 . . ?
C41 C43 C50 118.0(11) . . ?
C41 C43 H43A 107.8 . . ?
C50 C43 H43A 107.8 . . ?
C41 C43 H43B 107.8 . . ?
C50 C43 H43B 107.8 . . ?
H43A C43 H43B 107.1 . . ?
C40 C44 C46 118.8(11) . . ?
C40 C44 H44A 107.6 . . ?
C46 C44 H44A 107.6 . . ?
C40 C44 H44B 107.6 . . ?
C46 C44 H44B 107.6 . . ?
H44A C44 H44B 107.0 . . ?
C34 C45 C40 118.5(10) . . ?
C34 C45 H45A 107.7 . . ?
C40 C45 H45A 107.7 . . ?
C34 C45 H45B 107.7 . . ?
C40 C45 H45B 107.7 . . ?
H45A C45 H45B 107.1 . . ?
C48 C46 C44 122.0(12) . . ?
C48 C46 H46A 106.8 . . ?
C44 C46 H46A 106.8 . . ?
C48 C46 H46B 106.8 . . ?
C44 C46 H46B 106.8 . . ?
H46A C46 H46B 106.7 . . ?
C52 C47 C50 116.8(14) . . ?
C52 C47 H47A 108.1 . . ?
C50 C47 H47A 108.1 . . ?
C52 C47 H47B 108.1 . . ?
C50 C47 H47B 108.1 . . ?
H47A C47 H47B 107.3 . . ?
C46 C48 C49 121.5(12) . . ?
C46 C48 H48A 107.0 . . ?
C49 C48 H48A 107.0 . . ?
C46 C48 H48B 107.0 . . ?
C49 C48 H48B 107.0 . . ?
H48A C48 H48B 106.7 . . ?
C51 C49 C48 120.8(15) . . ?
C51 C49 H49A 107.1 . . ?
C48 C49 H49A 107.1 . . ?
C51 C49 H49B 107.1 . . ?
C48 C49 H49B 107.1 . . ?
H49A C49 H49B 106.8 . . ?
C47 C50 C43 119.8(13) . . ?
C47 C50 H50A 107.4 . . ?
C43 C50 H50A 107.4 . . ?
C47 C50 H50B 107.4 . . ?
C43 C50 H50B 107.4 . . ?
H50A C50 H50B 106.9 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C47 118.2(17) . . ?
C53 C52 H52A 107.8 . . ?
C47 C52 H52A 107.8 . . ?
C53 C52 H52B 107.8 . . ?
C47 C52 H52B 107.8 . . ?
H52A C52 H52B 107.1 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 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
C5 S1 C2 C11 -175.9(6) . . . . ?
C5 S1 C2 C15 3.5(5) . . . . ?
C17 C4 C5 C14 0.8(9) . . . . ?
C15 C4 C5 C14 -174.5(6) . . . . ?
C17 C4 C5 S1 178.2(4) . . . . ?
C15 C4 C5 S1 2.9(7) . . . . ?
C2 S1 C5 C14 173.6(6) . . . . ?
C2 S1 C5 C4 -3.7(5) . . . . ?
C22 C6 C8 C27 -12.6(10) . . . . ?
C9 C6 C8 C27 167.5(6) . . . . ?
C22 C6 C8 C26 164.7(7) . . . . ?
C9 C6 C8 C26 -15.1(10) . . . . ?
C22 C6 C9 C12 -3.9(10) . . . . ?
C8 C6 C9 C12 176.0(6) . . . . ?
C22 C7 C10 C17 180.0(6) . . . . ?
C14 C7 C10 C17 -0.2(9) . . . . ?
C22 C7 C10 C12 -0.5(9) . . . . ?
C14 C7 C10 C12 179.3(5) . . . . ?
C15 C2 C11 C16 0.3(9) . . . . ?
S1 C2 C11 C16 179.6(4) . . . . ?
C6 C9 C12 C10 2.4(10) . . . . ?
C17 C10 C12 C9 179.4(6) . . . . ?
C7 C10 C12 C9 -0.2(9) . . . . ?
C4 C5 C14 C7 -0.3(9) . . . . ?
S1 C5 C14 C7 -177.3(5) . . . . ?
C22 C7 C14 C5 179.8(6) . . . . ?
C10 C7 C14 C5 0.0(9) . . . . ?
C11 C2 C15 C19 0.1(9) . . . . ?
S1 C2 C15 C19 -179.3(4) . . . . ?
C11 C2 C15 C4 177.0(6) . . . . ?
S1 C2 C15 C4 -2.4(6) . . . . ?
C17 C4 C15 C19 1.4(11) . . . . ?
C5 C4 C15 C19 176.0(6) . . . . ?
C17 C4 C15 C2 -174.9(6) . . . . ?
C5 C4 C15 C2 -0.3(7) . . . . ?
C19 C3 C16 C21 -177.1(6) . . . . ?
C20 C3 C16 C21 2.9(9) . . . . ?
C19 C3 C16 C11 -0.5(9) . . . . ?
C20 C3 C16 C11 179.4(5) . . . . ?
C2 C11 C16 C3 -0.1(9) . . . . ?
C2 C11 C16 C21 176.4(6) . . . . ?
C5 C4 C17 C10 -1.0(9) . . . . ?
C15 C4 C17 C10 173.3(6) . . . . ?
C7 C10 C17 C4 0.7(9) . . . . ?
C12 C10 C17 C4 -178.8(6) . . . . ?
C20 C13 C18 C21 1.9(10) . . . . ?
C20 C13 C18 C23 -175.8(6) . . . . ?
C2 C15 C19 C3 -0.8(8) . . . . ?
C4 C15 C19 C3 -177.0(6) . . . . ?
C20 C3 C19 C15 -178.9(6) . . . . ?
C16 C3 C19 C15 1.0(9) . . . . ?
C18 C13 C20 C3 1.3(10) . . . . ?
C19 C3 C20 C13 176.3(6) . . . . ?
C16 C3 C20 C13 -3.6(9) . . . . ?
C13 C18 C21 C16 -2.6(9) . . . . ?
C23 C18 C21 C16 175.1(6) . . . . ?
C3 C16 C21 C18 0.1(9) . . . . ?
C11 C16 C21 C18 -176.3(6) . . . . ?
C9 C6 C22 C7 3.2(9) . . . . ?
C8 C6 C22 C7 -176.7(6) . . . . ?
C10 C7 C22 C6 -1.1(9) . . . . ?
C14 C7 C22 C6 179.1(6) . . . . ?
C21 C18 C23 C37 -167.5(7) . . . . ?
C13 C18 C23 C37 10.1(11) . . . . ?
C21 C18 C23 C29 12.7(10) . . . . ?
C13 C18 C23 C29 -169.7(7) . . . . ?
C27 C8 C26 C31 -2.8(12) . . . . ?
C6 C8 C26 C31 179.6(8) . . . . ?
C26 C8 C27 C28 3.7(11) . . . . ?
C6 C8 C27 C28 -178.8(7) . . . . ?
C31 C24 C28 C27 -1.6(14) . . . . ?
C33 C24 C28 C27 175.8(8) . . . . ?
C8 C27 C28 C24 -1.6(14) . . . . ?
C37 C23 C29 C32 0.4(12) . . . . ?
C18 C23 C29 C32 -179.8(7) . . . . ?
C32 C25 C30 C37 1.7(15) . . . . ?
C39 C25 C30 C37 178.8(8) . . . . ?
C28 C24 C31 C26 2.4(15) . . . . ?
C33 C24 C31 C26 -175.0(9) . . . . ?
C8 C26 C31 C24 -0.2(15) . . . . ?
C30 C25 C32 C29 -0.5(15) . . . . ?
C39 C25 C32 C29 -177.7(9) . . . . ?
C23 C29 C32 C25 -0.6(15) . . . . ?
C31 C24 C33 C38 -126.5(11) . . . . ?
C28 C24 C33 C38 56.3(13) . . . . ?
C29 C23 C37 C30 0.8(13) . . . . ?
C18 C23 C37 C30 -179.0(8) . . . . ?
C25 C30 C37 C23 -1.9(15) . . . . ?
C24 C33 C38 C34 -174.0(7) . . . . ?
C45 C34 C38 C33 -179.5(9) . . . . ?
C42 C36 C39 C25 176.9(8) . . . . ?
C30 C25 C39 C36 115.4(11) . . . . ?
C32 C25 C39 C36 -67.7(12) . . . . ?
C42 C35 C41 C43 179.3(11) . . . . ?
C41 C35 C42 C36 178.1(8) . . . . ?
C39 C36 C42 C35 -176.1(10) . . . . ?
C35 C41 C43 C50 179.3(9) . . . . ?
C45 C40 C44 C46 -179.7(9) . . . . ?
C38 C34 C45 C40 -176.8(8) . . . . ?
C44 C40 C45 C34 179.9(10) . . . . ?
C40 C44 C46 C48 -179.6(12) . . . . ?
C44 C46 C48 C49 -179.3(11) . . . . ?
C46 C48 C49 C51 -179.0(15) . . . . ?
C52 C47 C50 C43 -179.3(12) . . . . ?
C41 C43 C50 C47 179.1(12) . . . . ?
C50 C47 C52 C53 176.6(16) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
