# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_191007_sekine_18diyne_Ni_pro_O2
_database_code_depnum_ccdc_archive 'CCDC 2077882'
loop_
_audit_author_name
_audit_author_address
'Takanori Shibata'
;Waseda University
Japan
;
_audit_update_record             
;
2021-04-15 deposited with the CCDC.	2021-08-03 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C30 H22 O2 S'
_chemical_formula_moiety         'C30 H22 O2 S'
_chemical_formula_weight         446.56
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   8.9234(7)
_cell_length_b                   21.4147(19)
_cell_length_c                   12.0958(10)
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.627(7)
_cell_angle_gamma                90.0000
_cell_volume                     2285.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25050
_cell_measurement_theta_min      1.90
_cell_measurement_theta_max      27.52
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             936.00
_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_T_max  0.935

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

_diffrn_ambient_temperature      296
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            34694
_diffrn_reflns_av_R_equivalents  0.0905
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         1.902
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             5212
_reflns_number_gt                3764
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# 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          0.0967
_refine_ls_R_factor_gt           0.0673
_refine_ls_wR_factor_ref         0.2208
_refine_ls_wR_factor_gt          0.1992
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5212
_refine_ls_number_parameters     298
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1108P)²+1.5504P] 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         0.58
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
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)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
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 0.18582(9) -0.03799(3) 0.30999(6) 0.0313(2) Uani 1 1 d . . . . .
O2 O 0.2051(3) -0.05403(11) 0.4272(2) 0.0471(6) Uani 1 1 d . . . . .
O3 O 0.1088(3) -0.08284(11) 0.2334(2) 0.0484(6) Uani 1 1 d . . . . .
C4 C 0.2724(3) 0.07532(13) 0.1733(2) 0.0284(6) Uani 1 1 d . . . . .
C5 C 0.4793(3) 0.09270(13) 0.0823(2) 0.0295(6) Uani 1 1 d . . . . .
C6 C 0.1353(3) 0.08202(14) 0.2260(2) 0.0311(6) Uani 1 1 d . . . . .
C7 C 0.2509(3) 0.16827(13) 0.0371(2) 0.0309(6) Uani 1 1 d . . . . .
C8 C 0.3265(3) 0.11388(13) 0.0977(2) 0.0300(6) Uani 1 1 d . . . . .
C9 C 0.4799(3) -0.07220(14) 0.3135(2) 0.0315(6) Uani 1 1 d . . . . .
C10 C 0.3853(3) 0.02541(13) 0.2058(2) 0.0275(6) Uani 1 1 d . . . . .
C11 C 0.0489(4) 0.13700(14) 0.2204(3) 0.0391(7) Uani 1 1 d . . . . .
H11 H 0.0751 0.1704 0.1780 0.047 Uiso 1 1 calc R U . . .
C12 C 0.0896(3) 0.03406(13) 0.2923(2) 0.0303(6) Uani 1 1 d . . . . .
C13 C 0.3655(3) -0.02417(13) 0.2717(2) 0.0288(6) Uani 1 1 d . . . . .
C14 C 0.5163(3) 0.03886(13) 0.1470(2) 0.0297(6) Uani 1 1 d . . . . .
C15 C -0.0744(4) 0.14263(16) 0.2766(3) 0.0439(8) Uani 1 1 d . . . . .
H15 H -0.1301 0.1795 0.2710 0.053 Uiso 1 1 calc R U . . .
C16 C 0.6501(4) 0.00743(15) 0.1402(3) 0.0355(7) Uani 1 1 d . . . . .
H16 H 0.6739 -0.0292 0.1802 0.043 Uiso 1 1 calc R U . . .
C17 C 0.2974(4) 0.22906(15) 0.0632(3) 0.0400(7) Uani 1 1 d . . . . .
H17 H 0.3807 0.2361 0.1178 0.048 Uiso 1 1 calc R U . . .
C18 C -0.1160(4) 0.09395(16) 0.3414(3) 0.0414(8) Uani 1 1 d . . . . .
H18 H -0.1989 0.0982 0.3791 0.050 Uiso 1 1 calc R U . . .
C19 C 0.2218(4) 0.27931(15) 0.0091(3) 0.0422(8) Uani 1 1 d . . . . .
H19 H 0.2535 0.3197 0.0289 0.051 Uiso 1 1 calc R U . . .
C20 C -0.0342(4) 0.03958(15) 0.3494(3) 0.0355(7) Uani 1 1 d . . . . .
H20 H -0.0610 0.0067 0.3925 0.043 Uiso 1 1 calc R U . . .
C21 C 0.4603(4) -0.13422(15) 0.2811(3) 0.0430(8) Uani 1 1 d . . . . .
H21 H 0.3746 -0.1464 0.2324 0.052 Uiso 1 1 calc R U . . .
C22 C 0.5764(4) 0.11700(15) 0.0144(3) 0.0362(7) Uani 1 1 d . . . . .
H22 H 0.5511 0.1528 -0.0277 0.043 Uiso 1 1 calc R U . . .
C23 C 0.1298(4) 0.15904(16) -0.0480(3) 0.0426(8) Uani 1 1 d . . . . .
H23 H 0.0982 0.1187 -0.0681 0.051 Uiso 1 1 calc R U . . .
C24 C 0.7484(4) 0.03195(16) 0.0719(3) 0.0405(7) Uani 1 1 d . . . . .
H24 H 0.8391 0.0115 0.0671 0.049 Uiso 1 1 calc R U . . .
C25 C 0.6069(4) -0.05555(16) 0.3890(3) 0.0407(7) Uani 1 1 d . . . . .
H25 H 0.6195 -0.0144 0.4131 0.049 Uiso 1 1 calc R U . . .
C26 C 0.0985(4) 0.27018(15) -0.0749(3) 0.0404(7) Uani 1 1 d . . . . .
C27 C 0.7137(4) 0.08625(17) 0.0109(3) 0.0409(8) Uani 1 1 d . . . . .
H27 H 0.7822 0.1023 -0.0326 0.049 Uiso 1 1 calc R U . . .
C28 C 0.0561(4) 0.20946(17) -0.1028(3) 0.0483(9) Uani 1 1 d . . . . .
H28 H -0.0241 0.2024 -0.1600 0.058 Uiso 1 1 calc R U . . .
C29 C 0.0152(5) 0.32515(19) -0.1332(4) 0.0560(10) Uani 1 1 d . . . . .
H29A H 0.0606 0.3633 -0.1027 0.067 Uiso 1 1 calc R U . . .
H29B H 0.0210 0.3233 -0.2117 0.067 Uiso 1 1 calc R U . . .
H29C H -0.0891 0.3239 -0.1222 0.067 Uiso 1 1 calc R U . . .
C30 C 0.7144(4) -0.09985(19) 0.4285(3) 0.0522(9) Uani 1 1 d . . . . .
H30 H 0.7996 -0.0879 0.4780 0.063 Uiso 1 1 calc R U . . .
C31 C 0.6975(5) -0.1617(2) 0.3954(4) 0.0585(11) Uani 1 1 d . . . . .
C32 C 0.5695(5) -0.17805(18) 0.3218(4) 0.0573(10) Uani 1 1 d . . . . .
H32 H 0.5563 -0.2194 0.2991 0.069 Uiso 1 1 calc R U . . .
C33 C 0.8144(7) -0.2100(3) 0.4395(6) 0.105(2) Uani 1 1 d . . . . .
H33A H 0.7843 -0.2500 0.4078 0.126 Uiso 1 1 calc R U . . .
H33B H 0.9108 -0.1986 0.4193 0.126 Uiso 1 1 calc R U . . .
H33C H 0.8226 -0.2122 0.5194 0.126 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    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2014/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.4'

#==============================================================================
# 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 O3 1.436(2) . ?
S1 O2 1.444(2) . ?
S1 C13 1.760(3) . ?
S1 C12 1.763(3) . ?
C4 C8 1.372(4) . ?
C4 C6 1.468(4) . ?
C4 C10 1.481(4) . ?
C5 C22 1.382(4) . ?
C5 C14 1.405(4) . ?
C5 C8 1.474(4) . ?
C6 C12 1.401(4) . ?
C6 C11 1.404(4) . ?
C7 C17 1.388(4) . ?
C7 C23 1.390(4) . ?
C7 C8 1.484(4) . ?
C9 C21 1.388(4) . ?
C9 C25 1.391(4) . ?
C9 C13 1.483(4) . ?
C10 C13 1.355(4) . ?
C10 C14 1.485(4) . ?
C11 C15 1.383(5) . ?
C11 H11 0.9300 . ?
C12 C20 1.393(4) . ?
C14 C16 1.384(4) . ?
C15 C18 1.388(5) . ?
C15 H15 0.9300 . ?
C16 C24 1.394(5) . ?
C16 H16 0.9300 . ?
C17 C19 1.382(5) . ?
C17 H17 0.9300 . ?
C18 C20 1.370(5) . ?
C18 H18 0.9300 . ?
C19 C26 1.395(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C32 1.389(5) . ?
C21 H21 0.9300 . ?
C22 C27 1.397(5) . ?
C22 H22 0.9300 . ?
C23 C28 1.381(5) . ?
C23 H23 0.9300 . ?
C24 C27 1.387(5) . ?
C24 H24 0.9300 . ?
C25 C30 1.383(5) . ?
C25 H25 0.9300 . ?
C26 C28 1.382(5) . ?
C26 C29 1.509(5) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.384(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.383(6) . ?
C31 C33 1.509(6) . ?
C32 H32 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 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
O3 S1 O2 116.72(16) . . ?
O3 S1 C13 108.01(14) . . ?
O2 S1 C13 108.62(15) . . ?
O3 S1 C12 109.26(15) . . ?
O2 S1 C12 108.17(14) . . ?
C13 S1 C12 105.49(14) . . ?
C8 C4 C6 129.0(3) . . ?
C8 C4 C10 108.5(3) . . ?
C6 C4 C10 122.2(2) . . ?
C22 C5 C14 121.6(3) . . ?
C22 C5 C8 129.3(3) . . ?
C14 C5 C8 109.1(2) . . ?
C12 C6 C11 115.9(3) . . ?
C12 C6 C4 120.6(3) . . ?
C11 C6 C4 123.3(3) . . ?
C17 C7 C23 118.3(3) . . ?
C17 C7 C8 121.7(3) . . ?
C23 C7 C8 120.0(3) . . ?
C4 C8 C5 108.9(3) . . ?
C4 C8 C7 128.5(3) . . ?
C5 C8 C7 122.7(2) . . ?
C21 C9 C25 119.1(3) . . ?
C21 C9 C13 121.1(3) . . ?
C25 C9 C13 119.8(3) . . ?
C13 C10 C4 125.3(3) . . ?
C13 C10 C14 128.0(3) . . ?
C4 C10 C14 106.6(2) . . ?
C15 C11 C6 121.4(3) . . ?
C15 C11 H11 119.3 . . ?
C6 C11 H11 119.3 . . ?
C20 C12 C6 122.8(3) . . ?
C20 C12 S1 115.0(2) . . ?
C6 C12 S1 122.2(2) . . ?
C10 C13 C9 126.9(3) . . ?
C10 C13 S1 119.4(2) . . ?
C9 C13 S1 113.7(2) . . ?
C16 C14 C5 120.0(3) . . ?
C16 C14 C10 133.0(3) . . ?
C5 C14 C10 106.8(2) . . ?
C11 C15 C18 120.8(3) . . ?
C11 C15 H15 119.6 . . ?
C18 C15 H15 119.6 . . ?
C14 C16 C24 118.5(3) . . ?
C14 C16 H16 120.8 . . ?
C24 C16 H16 120.8 . . ?
C19 C17 C7 121.0(3) . . ?
C19 C17 H17 119.5 . . ?
C7 C17 H17 119.5 . . ?
C20 C18 C15 119.6(3) . . ?
C20 C18 H18 120.2 . . ?
C15 C18 H18 120.2 . . ?
C17 C19 C26 120.8(3) . . ?
C17 C19 H19 119.6 . . ?
C26 C19 H19 119.6 . . ?
C18 C20 C12 119.4(3) . . ?
C18 C20 H20 120.3 . . ?
C12 C20 H20 120.3 . . ?
C32 C21 C9 119.7(3) . . ?
C32 C21 H21 120.2 . . ?
C9 C21 H21 120.2 . . ?
C5 C22 C27 118.1(3) . . ?
C5 C22 H22 120.9 . . ?
C27 C22 H22 120.9 . . ?
C28 C23 C7 120.4(3) . . ?
C28 C23 H23 119.8 . . ?
C7 C23 H23 119.8 . . ?
C27 C24 C16 121.4(3) . . ?
C27 C24 H24 119.3 . . ?
C16 C24 H24 119.3 . . ?
C30 C25 C9 120.4(3) . . ?
C30 C25 H25 119.8 . . ?
C9 C25 H25 119.8 . . ?
C28 C26 C19 117.8(3) . . ?
C28 C26 C29 121.5(3) . . ?
C19 C26 C29 120.7(3) . . ?
C24 C27 C22 120.4(3) . . ?
C24 C27 H27 119.8 . . ?
C22 C27 H27 119.8 . . ?
C23 C28 C26 121.7(3) . . ?
C23 C28 H28 119.2 . . ?
C26 C28 H28 119.2 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C25 121.1(3) . . ?
C31 C30 H30 119.5 . . ?
C25 C30 H30 119.5 . . ?
C30 C31 C32 118.2(3) . . ?
C30 C31 C33 120.9(4) . . ?
C32 C31 C33 120.9(4) . . ?
C21 C32 C31 121.6(4) . . ?
C21 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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
C8 C4 C6 C12 172.9(3) . . . . ?
C10 C4 C6 C12 -13.4(4) . . . . ?
C8 C4 C6 C11 -11.7(5) . . . . ?
C10 C4 C6 C11 162.0(3) . . . . ?
C6 C4 C8 C5 171.5(3) . . . . ?
C10 C4 C8 C5 -2.8(3) . . . . ?
C6 C4 C8 C7 -9.1(5) . . . . ?
C10 C4 C8 C7 176.6(3) . . . . ?
C22 C5 C8 C4 179.7(3) . . . . ?
C14 C5 C8 C4 2.1(3) . . . . ?
C22 C5 C8 C7 0.3(5) . . . . ?
C14 C5 C8 C7 -177.4(3) . . . . ?
C17 C7 C8 C4 108.3(4) . . . . ?
C23 C7 C8 C4 -71.5(4) . . . . ?
C17 C7 C8 C5 -72.4(4) . . . . ?
C23 C7 C8 C5 107.8(3) . . . . ?
C8 C4 C10 C13 -174.2(3) . . . . ?
C6 C4 C10 C13 11.0(4) . . . . ?
C8 C4 C10 C14 2.6(3) . . . . ?
C6 C4 C10 C14 -172.2(3) . . . . ?
C12 C6 C11 C15 -0.5(5) . . . . ?
C4 C6 C11 C15 -176.1(3) . . . . ?
C11 C6 C12 C20 0.3(5) . . . . ?
C4 C6 C12 C20 176.1(3) . . . . ?
C11 C6 C12 S1 -179.4(2) . . . . ?
C4 C6 C12 S1 -3.7(4) . . . . ?
O3 S1 C12 C20 83.3(3) . . . . ?
O2 S1 C12 C20 -44.8(3) . . . . ?
C13 S1 C12 C20 -160.9(2) . . . . ?
O3 S1 C12 C6 -97.0(3) . . . . ?
O2 S1 C12 C6 135.0(3) . . . . ?
C13 S1 C12 C6 18.9(3) . . . . ?
C4 C10 C13 C9 -174.7(3) . . . . ?
C14 C10 C13 C9 9.3(5) . . . . ?
C4 C10 C13 S1 8.5(4) . . . . ?
C14 C10 C13 S1 -167.6(2) . . . . ?
C21 C9 C13 C10 -115.6(4) . . . . ?
C25 C9 C13 C10 66.4(4) . . . . ?
C21 C9 C13 S1 61.5(4) . . . . ?
C25 C9 C13 S1 -116.6(3) . . . . ?
O3 S1 C13 C10 95.8(3) . . . . ?
O2 S1 C13 C10 -136.7(2) . . . . ?
C12 S1 C13 C10 -20.9(3) . . . . ?
O3 S1 C13 C9 -81.4(2) . . . . ?
O2 S1 C13 C9 46.1(3) . . . . ?
C12 S1 C13 C9 161.8(2) . . . . ?
C22 C5 C14 C16 -2.6(4) . . . . ?
C8 C5 C14 C16 175.3(3) . . . . ?
C22 C5 C14 C10 -178.3(3) . . . . ?
C8 C5 C14 C10 -0.4(3) . . . . ?
C13 C10 C14 C16 0.5(5) . . . . ?
C4 C10 C14 C16 -176.1(3) . . . . ?
C13 C10 C14 C5 175.4(3) . . . . ?
C4 C10 C14 C5 -1.3(3) . . . . ?
C6 C11 C15 C18 0.5(6) . . . . ?
C5 C14 C16 C24 2.7(4) . . . . ?
C10 C14 C16 C24 177.0(3) . . . . ?
C23 C7 C17 C19 2.5(5) . . . . ?
C8 C7 C17 C19 -177.3(3) . . . . ?
C11 C15 C18 C20 -0.2(6) . . . . ?
C7 C17 C19 C26 -1.4(6) . . . . ?
C15 C18 C20 C12 0.0(5) . . . . ?
C6 C12 C20 C18 -0.1(5) . . . . ?
S1 C12 C20 C18 179.7(3) . . . . ?
C25 C9 C21 C32 -1.9(5) . . . . ?
C13 C9 C21 C32 -179.9(3) . . . . ?
C14 C5 C22 C27 0.4(4) . . . . ?
C8 C5 C22 C27 -177.0(3) . . . . ?
C17 C7 C23 C28 -1.6(5) . . . . ?
C8 C7 C23 C28 178.3(3) . . . . ?
C14 C16 C24 C27 -0.6(5) . . . . ?
C21 C9 C25 C30 2.0(5) . . . . ?
C13 C9 C25 C30 -179.9(3) . . . . ?
C17 C19 C26 C28 -0.8(6) . . . . ?
C17 C19 C26 C29 179.4(3) . . . . ?
C16 C24 C27 C22 -1.6(5) . . . . ?
C5 C22 C27 C24 1.7(5) . . . . ?
C7 C23 C28 C26 -0.6(6) . . . . ?
C19 C26 C28 C23 1.7(6) . . . . ?
C29 C26 C28 C23 -178.5(4) . . . . ?
C9 C25 C30 C31 -1.0(6) . . . . ?
C25 C30 C31 C32 -0.2(7) . . . . ?
C25 C30 C31 C33 -179.4(5) . . . . ?
C9 C21 C32 C31 0.8(6) . . . . ?
C30 C31 C32 C21 0.3(7) . . . . ?
C33 C31 C32 C21 179.5(5) . . . . ?

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

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

_shelxl_version_number           2014/6


####################################################################### 
# 
# 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_20210409_Shibata_Lab
_database_code_depnum_ccdc_archive 'CCDC 2077793'
loop_
_audit_author_name
_audit_author_address
'Takanori Shibata'
;Waseda Uniniversity
Japan
;
_audit_update_record             
;
2021-06-11 deposited with the CCDC.	2021-08-03 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C44 H36 S2'
_chemical_formula_moiety         'C44 H36 S2'
_chemical_formula_weight         628.89
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   10.9300(2)
_cell_length_b                   13.8562(3)
_cell_length_c                   26.0310(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.882(7)
_cell_angle_gamma                90.0000
_cell_volume                     3871.46(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    38237
_cell_measurement_theta_min      3.19
_cell_measurement_theta_max      68.21
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            unknown
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1328.00
_exptl_absorpt_coefficient_mu    1.438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.555
_exptl_absorpt_correction_T_max  0.866

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

_diffrn_ambient_temperature      173
_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            43235
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_theta_max         68.211
_diffrn_reflns_theta_min         3.458
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7055
_reflns_number_gt                5630
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# 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          0.1098
_refine_ls_R_factor_gt           0.0941
_refine_ls_wR_factor_ref         0.3046
_refine_ls_wR_factor_gt          0.2896
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7055
_refine_ls_number_parameters     416
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1778P)²+5.5221P] 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         1.96
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0015(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 0.08681(9) 0.52111(8) 0.34117(4) 0.0401(3) Uani 1 1 d . . . . .
S2 S -0.04012(11) 0.64041(8) 0.22586(5) 0.0543(4) Uani 1 1 d . . . . .
C3 C 0.3323(4) 0.4954(3) 0.30553(15) 0.0341(8) Uani 1 1 d . . . . .
C4 C 0.2190(3) 0.4640(3) 0.26715(14) 0.0315(8) Uani 1 1 d . . . . .
C5 C 0.2375(3) 0.4167(3) 0.21837(15) 0.0333(8) Uani 1 1 d . . . . .
C6 C 0.4214(3) 0.5501(3) 0.29076(15) 0.0338(8) Uani 1 1 d . . . . .
C7 C 0.1053(4) 0.4743(3) 0.27952(15) 0.0336(8) Uani 1 1 d . . . . .
C8 C 0.5322(3) 0.5854(3) 0.32871(15) 0.0351(9) Uani 1 1 d . . . . .
C9 C 0.3334(4) 0.4678(3) 0.36080(15) 0.0364(9) Uani 1 1 d . . . . .
C10 C -0.0505(4) 0.3516(3) 0.23995(16) 0.0392(9) Uani 1 1 d . . . . .
H10 H 0.0009 0.3034 0.2590 0.047 Uiso 1 1 calc R U . . .
C11 C 0.2266(4) 0.4831(3) 0.38132(16) 0.0376(9) Uani 1 1 d . . . . .
C12 C 0.4066(3) 0.5903(3) 0.23688(15) 0.0357(9) Uani 1 1 d . . . . .
C13 C -0.0920(4) 0.5191(3) 0.21807(17) 0.0386(9) Uani 1 1 d . . . . .
C14 C -0.0149(3) 0.4485(3) 0.24551(15) 0.0347(8) Uani 1 1 d . . . . .
C15 C 0.1656(4) 0.4386(3) 0.16959(16) 0.0422(10) Uani 1 1 d . . . . .
H15 H 0.1038 0.4875 0.1670 0.051 Uiso 1 1 calc R U . . .
C16 C 0.3294(4) 0.3469(3) 0.22018(16) 0.0397(9) Uani 1 1 d . . . . .
H16 H 0.3818 0.3321 0.2527 0.048 Uiso 1 1 calc R U . . .
C17 C 0.4383(4) 0.4295(3) 0.39405(16) 0.0429(10) Uani 1 1 d . . . . .
H17 H 0.5103 0.4134 0.3803 0.051 Uiso 1 1 calc R U . . .
C18 C 0.5185(4) 0.6538(3) 0.36551(16) 0.0428(10) Uani 1 1 d . . . . .
H18 H 0.4379 0.6783 0.3666 0.051 Uiso 1 1 calc R U . . .
C19 C -0.1599(4) 0.3255(3) 0.20687(17) 0.0438(10) Uani 1 1 d . . . . .
H19 H -0.1827 0.2595 0.2025 0.053 Uiso 1 1 calc R U . . .
C20 C 0.3097(4) 0.6528(3) 0.21891(17) 0.0430(10) Uani 1 1 d . . . . .
H20 H 0.2514 0.6672 0.2406 0.052 Uiso 1 1 calc R U . . .
C21 C -0.1322(4) 0.7009(3) 0.17216(18) 0.0443(10) Uani 1 1 d . . . . .
C22 C 0.2275(4) 0.4703(3) 0.43472(16) 0.0467(11) Uani 1 1 d . . . . .
H22 H 0.1549 0.4839 0.4485 0.056 Uiso 1 1 calc R U . . .
C23 C 0.2723(5) 0.3187(3) 0.12723(17) 0.0491(11) Uani 1 1 d . . . . .
C24 C -0.2706(5) 0.8071(3) 0.08938(18) 0.0508(11) Uani 1 1 d . . . . .
C25 C 0.4379(5) 0.4152(4) 0.44633(18) 0.0528(12) Uani 1 1 d . . . . .
H25 H 0.5097 0.3894 0.4683 0.063 Uiso 1 1 calc R U . . .
C26 C 0.3459(4) 0.2984(3) 0.17529(17) 0.0466(10) Uani 1 1 d . . . . .
H26 H 0.4089 0.2505 0.1776 0.056 Uiso 1 1 calc R U . . .
C27 C 0.2956(4) 0.6951(3) 0.16992(17) 0.0480(11) Uani 1 1 d . . . . .
H27 H 0.2275 0.7373 0.1585 0.058 Uiso 1 1 calc R U . . .
C28 C 0.6206(4) 0.6879(4) 0.40128(17) 0.0496(11) Uani 1 1 d . . . . .
H28 H 0.6086 0.7342 0.4267 0.060 Uiso 1 1 calc R U . . .
C29 C -0.2031(4) 0.4921(3) 0.18559(18) 0.0460(10) Uani 1 1 d . . . . .
H29 H -0.2563 0.5400 0.1671 0.055 Uiso 1 1 calc R U . . .
C30 C 0.1825(4) 0.3910(4) 0.12532(16) 0.0488(11) Uani 1 1 d . . . . .
H30 H 0.1321 0.4075 0.0926 0.059 Uiso 1 1 calc R U . . .
C31 C -0.2358(4) 0.3961(4) 0.18024(18) 0.0497(11) Uani 1 1 d . . . . .
H31 H -0.3116 0.3782 0.1579 0.060 Uiso 1 1 calc R U . . .
C32 C 0.3339(5) 0.4379(4) 0.46731(18) 0.0546(12) Uani 1 1 d . . . . .
H32 H 0.3360 0.4313 0.5038 0.066 Uiso 1 1 calc R U . . .
C33 C 0.7391(4) 0.6548(4) 0.40000(18) 0.0510(12) Uani 1 1 d . . . . .
C34 C 0.6516(4) 0.5526(4) 0.32743(19) 0.0506(11) Uani 1 1 d . . . . .
H34 H 0.6644 0.5064 0.3020 0.061 Uiso 1 1 calc R U . . .
C35 C -0.1775(5) 0.7439(4) 0.0818(2) 0.0626(14) Uani 1 1 d . . . . .
H35 H -0.1607 0.7362 0.0476 0.075 Uiso 1 1 calc R U . . .
C36 C 0.7524(4) 0.5874(4) 0.3633(2) 0.0582(13) Uani 1 1 d . . . . .
H36 H 0.8333 0.5634 0.3622 0.070 Uiso 1 1 calc R U . . .
C37 C 0.3786(5) 0.6767(4) 0.13780(19) 0.0560(12) Uani 1 1 d . . . . .
C38 C -0.2220(5) 0.7637(4) 0.18093(19) 0.0604(14) Uani 1 1 d . . . . .
H38 H -0.2375 0.7721 0.2154 0.072 Uiso 1 1 calc R U . . .
C39 C -0.1087(5) 0.6921(4) 0.1220(2) 0.0617(14) Uani 1 1 d . . . . .
H39 H -0.0448 0.6501 0.1154 0.074 Uiso 1 1 calc R U . . .
C40 C -0.2915(5) 0.8157(4) 0.1395(2) 0.0637(14) Uani 1 1 d . . . . .
H40 H -0.3548 0.8583 0.1462 0.076 Uiso 1 1 calc R U . . .
C41 C 0.4900(5) 0.5715(4) 0.2046(2) 0.0641(16) Uani 1 1 d . . . . .
H41 H 0.5586 0.5297 0.2161 0.077 Uiso 1 1 calc R U . . .
C42 C -0.3413(6) 0.8661(5) 0.0455(2) 0.0729(16) Uani 1 1 d . . . . .
H42A H -0.3135 0.8498 0.0130 0.087 Uiso 1 1 calc R U . . .
H42B H -0.4306 0.8525 0.0417 0.087 Uiso 1 1 calc R U . . .
H42C H -0.3263 0.9348 0.0532 0.087 Uiso 1 1 calc R U . . .
C43 C 0.8503(5) 0.6920(6) 0.4384(2) 0.0800(19) Uani 1 1 d . . . . .
H43A H 0.8226 0.7397 0.4615 0.096 Uiso 1 1 calc R U . . .
H43B H 0.8913 0.6382 0.4593 0.096 Uiso 1 1 calc R U . . .
H43C H 0.9092 0.7223 0.4192 0.096 Uiso 1 1 calc R U . . .
C44 C 0.2868(6) 0.2631(5) 0.0789(2) 0.0740(17) Uani 1 1 d . . . . .
H44A H 0.2272 0.2873 0.0488 0.089 Uiso 1 1 calc R U . . .
H44B H 0.3718 0.2713 0.0726 0.089 Uiso 1 1 calc R U . . .
H44C H 0.2709 0.1944 0.0840 0.089 Uiso 1 1 calc R U . . .
C45 C 0.4748(5) 0.6131(6) 0.1552(2) 0.081(2) Uani 1 1 d . . . . .
H45 H 0.5316 0.5974 0.1329 0.097 Uiso 1 1 calc R U . . .
C46 C 0.3654(7) 0.7246(6) 0.0846(2) 0.086(2) Uani 1 1 d . . . . .
H46A H 0.4329 0.7028 0.0674 0.103 Uiso 1 1 calc R U . . .
H46B H 0.2850 0.7071 0.0631 0.103 Uiso 1 1 calc R U . . .
H46C H 0.3700 0.7948 0.0890 0.103 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 2014/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.4'

#==============================================================================
# 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 C11 1.761(4) . ?
S1 C7 1.777(4) . ?
S2 C21 1.771(4) . ?
S2 C13 1.773(4) . ?
C3 C6 1.346(6) . ?
C3 C9 1.487(5) . ?
C3 C4 1.502(5) . ?
C4 C7 1.348(5) . ?
C4 C5 1.477(5) . ?
C5 C16 1.388(6) . ?
C5 C15 1.395(5) . ?
C6 C12 1.489(5) . ?
C6 C8 1.493(5) . ?
C7 C14 1.483(5) . ?
C8 C18 1.376(6) . ?
C8 C34 1.389(6) . ?
C9 C11 1.389(6) . ?
C9 C17 1.404(6) . ?
C10 C19 1.384(6) . ?
C10 C14 1.397(6) . ?
C10 H10 0.9500 . ?
C11 C22 1.399(6) . ?
C12 C41 1.377(6) . ?
C12 C20 1.380(6) . ?
C13 C14 1.396(6) . ?
C13 C29 1.394(6) . ?
C15 C30 1.370(6) . ?
C15 H15 0.9500 . ?
C16 C26 1.389(6) . ?
C16 H16 0.9500 . ?
C17 C25 1.376(6) . ?
C17 H17 0.9500 . ?
C18 C28 1.394(6) . ?
C18 H18 0.9500 . ?
C19 C31 1.381(7) . ?
C19 H19 0.9500 . ?
C20 C27 1.385(6) . ?
C20 H20 0.9500 . ?
C21 C38 1.363(7) . ?
C21 C39 1.382(7) . ?
C22 C32 1.379(7) . ?
C22 H22 0.9500 . ?
C23 C26 1.383(6) . ?
C23 C30 1.397(7) . ?
C23 C44 1.509(6) . ?
C24 C40 1.371(7) . ?
C24 C35 1.384(7) . ?
C24 C42 1.496(7) . ?
C25 C32 1.386(7) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C37 1.368(7) . ?
C27 H27 0.9500 . ?
C28 C33 1.380(7) . ?
C28 H28 0.9500 . ?
C29 C31 1.379(7) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C36 1.364(7) . ?
C33 C43 1.511(6) . ?
C34 C36 1.389(7) . ?
C34 H34 0.9500 . ?
C35 C39 1.371(7) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C45 1.382(7) . ?
C37 C46 1.518(7) . ?
C38 C40 1.397(7) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C45 1.390(7) . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 S1 C7 101.12(19) . . ?
C21 S2 C13 103.7(2) . . ?
C6 C3 C9 123.2(4) . . ?
C6 C3 C4 121.6(3) . . ?
C9 C3 C4 115.1(3) . . ?
C7 C4 C5 122.3(3) . . ?
C7 C4 C3 119.5(3) . . ?
C5 C4 C3 118.1(3) . . ?
C16 C5 C15 117.5(4) . . ?
C16 C5 C4 119.7(3) . . ?
C15 C5 C4 122.7(4) . . ?
C3 C6 C12 121.6(3) . . ?
C3 C6 C8 122.4(4) . . ?
C12 C6 C8 115.5(3) . . ?
C4 C7 C14 125.8(3) . . ?
C4 C7 S1 121.4(3) . . ?
C14 C7 S1 112.8(3) . . ?
C18 C8 C34 117.9(4) . . ?
C18 C8 C6 120.3(4) . . ?
C34 C8 C6 121.7(4) . . ?
C11 C9 C17 118.0(4) . . ?
C11 C9 C3 118.6(4) . . ?
C17 C9 C3 123.4(4) . . ?
C19 C10 C14 120.4(4) . . ?
C19 C10 H10 119.8 . . ?
C14 C10 H10 119.8 . . ?
C9 C11 C22 120.9(4) . . ?
C9 C11 S1 121.0(3) . . ?
C22 C11 S1 118.1(3) . . ?
C41 C12 C20 117.8(4) . . ?
C41 C12 C6 122.6(4) . . ?
C20 C12 C6 119.6(4) . . ?
C14 C13 C29 119.6(4) . . ?
C14 C13 S2 117.2(3) . . ?
C29 C13 S2 123.2(3) . . ?
C13 C14 C10 119.4(4) . . ?
C13 C14 C7 121.2(4) . . ?
C10 C14 C7 119.4(4) . . ?
C30 C15 C5 121.2(4) . . ?
C30 C15 H15 119.4 . . ?
C5 C15 H15 119.4 . . ?
C5 C16 C26 121.1(4) . . ?
C5 C16 H16 119.5 . . ?
C26 C16 H16 119.5 . . ?
C25 C17 C9 120.6(4) . . ?
C25 C17 H17 119.7 . . ?
C9 C17 H17 119.7 . . ?
C8 C18 C28 121.4(4) . . ?
C8 C18 H18 119.3 . . ?
C28 C18 H18 119.3 . . ?
C31 C19 C10 119.6(4) . . ?
C31 C19 H19 120.2 . . ?
C10 C19 H19 120.2 . . ?
C12 C20 C27 121.5(4) . . ?
C12 C20 H20 119.3 . . ?
C27 C20 H20 119.3 . . ?
C38 C21 C39 118.8(4) . . ?
C38 C21 S2 119.3(4) . . ?
C39 C21 S2 121.6(4) . . ?
C32 C22 C11 120.0(4) . . ?
C32 C22 H22 120.0 . . ?
C11 C22 H22 120.0 . . ?
C26 C23 C30 117.6(4) . . ?
C26 C23 C44 121.0(5) . . ?
C30 C23 C44 121.4(4) . . ?
C40 C24 C35 116.7(4) . . ?
C40 C24 C42 121.5(5) . . ?
C35 C24 C42 121.7(5) . . ?
C17 C25 C32 120.9(4) . . ?
C17 C25 H25 119.6 . . ?
C32 C25 H25 119.6 . . ?
C23 C26 C16 121.1(4) . . ?
C23 C26 H26 119.4 . . ?
C16 C26 H26 119.4 . . ?
C37 C27 C20 120.9(4) . . ?
C37 C27 H27 119.6 . . ?
C20 C27 H27 119.6 . . ?
C33 C28 C18 120.5(4) . . ?
C33 C28 H28 119.7 . . ?
C18 C28 H28 119.7 . . ?
C31 C29 C13 120.0(4) . . ?
C31 C29 H29 120.0 . . ?
C13 C29 H29 120.0 . . ?
C15 C30 C23 121.4(4) . . ?
C15 C30 H30 119.3 . . ?
C23 C30 H30 119.3 . . ?
C29 C31 C19 120.9(4) . . ?
C29 C31 H31 119.6 . . ?
C19 C31 H31 119.6 . . ?
C22 C32 C25 119.4(4) . . ?
C22 C32 H32 120.3 . . ?
C25 C32 H32 120.3 . . ?
C36 C33 C28 118.0(4) . . ?
C36 C33 C43 121.2(5) . . ?
C28 C33 C43 120.8(5) . . ?
C8 C34 C36 120.0(5) . . ?
C8 C34 H34 120.0 . . ?
C36 C34 H34 120.0 . . ?
C39 C35 C24 122.3(5) . . ?
C39 C35 H35 118.8 . . ?
C24 C35 H35 118.8 . . ?
C33 C36 C34 122.2(4) . . ?
C33 C36 H36 118.9 . . ?
C34 C36 H36 118.9 . . ?
C27 C37 C45 118.0(4) . . ?
C27 C37 C46 121.1(5) . . ?
C45 C37 C46 120.8(5) . . ?
C21 C38 C40 120.2(5) . . ?
C21 C38 H38 119.9 . . ?
C40 C38 H38 119.9 . . ?
C35 C39 C21 120.1(5) . . ?
C35 C39 H39 119.9 . . ?
C21 C39 H39 119.9 . . ?
C24 C40 C38 121.7(5) . . ?
C24 C40 H40 119.1 . . ?
C38 C40 H40 119.1 . . ?
C12 C41 C45 120.6(4) . . ?
C12 C41 H41 119.7 . . ?
C45 C41 H41 119.7 . . ?
C24 C42 H42A 109.5 . . ?
C24 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C24 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C33 C43 H43A 109.5 . . ?
C33 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C33 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C23 C44 H44A 109.5 . . ?
C23 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C23 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C37 C45 C41 121.2(5) . . ?
C37 C45 H45 119.4 . . ?
C41 C45 H45 119.4 . . ?
C37 C46 H46A 109.5 . . ?
C37 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C37 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C3 C4 C7 -132.3(4) . . . . ?
C9 C3 C4 C7 43.4(5) . . . . ?
C6 C3 C4 C5 51.7(5) . . . . ?
C9 C3 C4 C5 -132.6(4) . . . . ?
C7 C4 C5 C16 -132.3(4) . . . . ?
C3 C4 C5 C16 43.6(5) . . . . ?
C7 C4 C5 C15 47.4(6) . . . . ?
C3 C4 C5 C15 -136.7(4) . . . . ?
C9 C3 C6 C12 -169.4(4) . . . . ?
C4 C3 C6 C12 6.0(6) . . . . ?
C9 C3 C6 C8 2.1(6) . . . . ?
C4 C3 C6 C8 177.5(3) . . . . ?
C5 C4 C7 C14 -5.4(6) . . . . ?
C3 C4 C7 C14 178.8(4) . . . . ?
C5 C4 C7 S1 174.0(3) . . . . ?
C3 C4 C7 S1 -1.8(5) . . . . ?
C11 S1 C7 C4 -30.0(4) . . . . ?
C11 S1 C7 C14 149.5(3) . . . . ?
C3 C6 C8 C18 -69.0(5) . . . . ?
C12 C6 C8 C18 102.9(4) . . . . ?
C3 C6 C8 C34 112.5(5) . . . . ?
C12 C6 C8 C34 -75.5(5) . . . . ?
C6 C3 C9 C11 129.5(4) . . . . ?
C4 C3 C9 C11 -46.1(5) . . . . ?
C6 C3 C9 C17 -48.5(6) . . . . ?
C4 C3 C9 C17 135.9(4) . . . . ?
C17 C9 C11 C22 6.4(6) . . . . ?
C3 C9 C11 C22 -171.6(4) . . . . ?
C17 C9 C11 S1 -174.6(3) . . . . ?
C3 C9 C11 S1 7.4(5) . . . . ?
C7 S1 C11 C9 26.9(4) . . . . ?
C7 S1 C11 C22 -154.1(3) . . . . ?
C3 C6 C12 C41 -122.3(5) . . . . ?
C8 C6 C12 C41 65.7(6) . . . . ?
C3 C6 C12 C20 61.1(5) . . . . ?
C8 C6 C12 C20 -110.9(4) . . . . ?
C21 S2 C13 C14 162.7(3) . . . . ?
C21 S2 C13 C29 -16.2(4) . . . . ?
C29 C13 C14 C10 0.0(6) . . . . ?
S2 C13 C14 C10 -178.8(3) . . . . ?
C29 C13 C14 C7 178.6(4) . . . . ?
S2 C13 C14 C7 -0.2(5) . . . . ?
C19 C10 C14 C13 1.1(6) . . . . ?
C19 C10 C14 C7 -177.5(4) . . . . ?
C4 C7 C14 C13 -101.9(5) . . . . ?
S1 C7 C14 C13 78.7(4) . . . . ?
C4 C7 C14 C10 76.7(5) . . . . ?
S1 C7 C14 C10 -102.7(4) . . . . ?
C16 C5 C15 C30 2.0(6) . . . . ?
C4 C5 C15 C30 -177.8(4) . . . . ?
C15 C5 C16 C26 -2.3(6) . . . . ?
C4 C5 C16 C26 177.5(4) . . . . ?
C11 C9 C17 C25 -5.1(6) . . . . ?
C3 C9 C17 C25 172.9(4) . . . . ?
C34 C8 C18 C28 -1.4(6) . . . . ?
C6 C8 C18 C28 -179.9(4) . . . . ?
C14 C10 C19 C31 -1.6(6) . . . . ?
C41 C12 C20 C27 0.5(7) . . . . ?
C6 C12 C20 C27 177.2(4) . . . . ?
C13 S2 C21 C38 109.6(4) . . . . ?
C13 S2 C21 C39 -75.8(5) . . . . ?
C9 C11 C22 C32 -2.9(7) . . . . ?
S1 C11 C22 C32 178.1(4) . . . . ?
C9 C17 C25 C32 0.1(7) . . . . ?
C30 C23 C26 C16 1.3(7) . . . . ?
C44 C23 C26 C16 -177.4(5) . . . . ?
C5 C16 C26 C23 0.7(7) . . . . ?
C12 C20 C27 C37 -0.7(7) . . . . ?
C8 C18 C28 C33 1.2(7) . . . . ?
C14 C13 C29 C31 -0.7(7) . . . . ?
S2 C13 C29 C31 178.1(4) . . . . ?
C5 C15 C30 C23 0.0(7) . . . . ?
C26 C23 C30 C15 -1.6(7) . . . . ?
C44 C23 C30 C15 177.1(5) . . . . ?
C13 C29 C31 C19 0.2(7) . . . . ?
C10 C19 C31 C29 0.9(7) . . . . ?
C11 C22 C32 C25 -2.2(7) . . . . ?
C17 C25 C32 C22 3.6(7) . . . . ?
C18 C28 C33 C36 -0.8(7) . . . . ?
C18 C28 C33 C43 179.5(5) . . . . ?
C18 C8 C34 C36 1.3(7) . . . . ?
C6 C8 C34 C36 179.8(4) . . . . ?
C40 C24 C35 C39 0.0(8) . . . . ?
C42 C24 C35 C39 177.4(5) . . . . ?
C28 C33 C36 C34 0.7(8) . . . . ?
C43 C33 C36 C34 -179.6(5) . . . . ?
C8 C34 C36 C33 -1.0(8) . . . . ?
C20 C27 C37 C45 1.6(8) . . . . ?
C20 C27 C37 C46 -178.5(5) . . . . ?
C39 C21 C38 C40 2.0(8) . . . . ?
S2 C21 C38 C40 176.8(5) . . . . ?
C24 C35 C39 C21 0.9(9) . . . . ?
C38 C21 C39 C35 -1.8(8) . . . . ?
S2 C21 C39 C35 -176.5(4) . . . . ?
C35 C24 C40 C38 0.2(9) . . . . ?
C42 C24 C40 C38 -177.3(6) . . . . ?
C21 C38 C40 C24 -1.2(9) . . . . ?
C20 C12 C41 C45 -1.2(9) . . . . ?
C6 C12 C41 C45 -177.9(6) . . . . ?
C27 C37 C45 C41 -2.4(10) . . . . ?
C46 C37 C45 C41 177.8(7) . . . . ?
C12 C41 C45 C37 2.2(11) . . . . ?

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

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

_shelxl_version_number           2014/6


####################################################################### 
# 
# 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_20200909_NiC-S_offline
_database_code_depnum_ccdc_archive 'CCDC 2078015'
loop_
_audit_author_name
_audit_author_address
'Takanori Shibata'
;Waseda University
Japan
;
_audit_update_record             
;
2021-04-16 deposited with the CCDC.	2021-08-03 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C50 H38 O2 S2'
_chemical_formula_moiety         'C50 H38 O2 S2'
_chemical_formula_weight         734.97
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   7.5599(3)
_cell_length_b                   15.0534(6)
_cell_length_c                   17.4891(7)
_cell_angle_alpha                105.364(7)
_cell_angle_beta                 95.790(7)
_cell_angle_gamma                99.560(7)
_cell_volume                     1870.42(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15443
_cell_measurement_theta_min      3.11
_cell_measurement_theta_max      68.33
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             772.00
_exptl_absorpt_coefficient_mu    1.611
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_T_max  0.968

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

_diffrn_ambient_temperature      173
_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            20709
_diffrn_reflns_av_R_equivalents  0.1138
_diffrn_reflns_theta_max         68.238
_diffrn_reflns_theta_min         3.108
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             6654
_reflns_number_gt                3260
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# 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          0.2115
_refine_ls_R_factor_gt           0.1260
_refine_ls_wR_factor_ref         0.2387
_refine_ls_wR_factor_gt          0.2050
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6654
_refine_ls_number_parameters     487
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0868P)²+0.7477P] 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         0.34
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables 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)
;
O O 0.0492 0.0322
;
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 0.17394(17) 0.09030(9) 0.40498(7) 0.0561(4) Uani 1 1 d . . . . .
S2 S -0.02145(17) 0.26051(10) 0.33692(7) 0.0590(4) Uani 1 1 d . . . . .
C3 C 0.4552(6) 0.1645(3) 0.5346(3) 0.0465(12) Uani 1 1 d . . . . .
C4 C 0.5156(6) 0.2434(3) 0.5035(2) 0.0437(12) Uani 1 1 d . . . . .
O5 O -0.4099(6) 0.3710(3) -0.0587(3) 0.0970(14) Uani 1 1 d . . . . .
C6 C 0.2136(6) 0.1861(3) 0.2424(3) 0.0460(12) Uani 1 1 d . . . . .
C7 C 0.4952(6) 0.3476(3) 0.4252(3) 0.0469(12) Uani 1 1 d . . . . .
C8 C 0.1589(7) 0.1553(3) 0.0201(3) 0.0479(12) Uani 1 1 d . . . . .
C9 C 0.6511(7) 0.3810(3) 0.4822(3) 0.0489(12) Uani 1 1 d . . . . .
O10 O -0.2466(6) 0.4574(4) -0.1222(2) 0.0974(13) Uani 1 1 d . . . . .
C11 C 0.1229(6) 0.2021(3) 0.1706(3) 0.0444(12) Uani 1 1 d . . . . .
C12 C 0.4048(6) 0.2592(3) 0.4355(3) 0.0458(12) Uani 1 1 d . . . . .
C13 C 0.1630(6) 0.2095(3) 0.3158(3) 0.0453(12) Uani 1 1 d . . . . .
C14 C 0.6666(7) 0.3141(3) 0.5286(3) 0.0476(12) Uani 1 1 d . . . . .
C15 C 0.4815(7) 0.0840(3) 0.0951(3) 0.0520(13) Uani 1 1 d . . . . .
H15 H 0.4787 0.0765 0.0393 0.062 Uiso 1 1 calc R U . . .
C16 C 0.2614(6) 0.1960(3) 0.3883(3) 0.0468(12) Uani 1 1 d . . . . .
C17 C 0.3049(6) 0.0922(3) 0.4932(3) 0.0478(12) Uani 1 1 d . . . . .
C18 C -0.0235(6) 0.2541(3) 0.1755(3) 0.0460(12) Uani 1 1 d . . . . .
C19 C 0.3571(7) 0.1276(3) 0.1355(3) 0.0473(12) Uani 1 1 d . . . . .
C20 C 0.2841(7) 0.1904(3) -0.0224(3) 0.0520(13) Uani 1 1 d . . . . .
H20 H 0.4010 0.2240 0.0048 0.062 Uiso 1 1 calc R U . . .
C21 C -0.0086(7) 0.1050(3) -0.0219(3) 0.0540(13) Uani 1 1 d . . . . .
H21 H -0.0962 0.0787 0.0056 0.065 Uiso 1 1 calc R U . . .
C22 C 0.3631(6) 0.1397(3) 0.2180(3) 0.0463(12) Uani 1 1 d . . . . .
C23 C 0.5372(6) 0.1568(3) 0.6070(3) 0.0523(13) Uani 1 1 d . . . . .
H23 H 0.6363 0.2049 0.6373 0.063 Uiso 1 1 calc R U . . .
C24 C -0.0972(7) 0.2825(3) 0.1108(3) 0.0538(13) Uani 1 1 d . . . . .
H24 H -0.0472 0.2689 0.0623 0.065 Uiso 1 1 calc R U . . .
C25 C 0.8265(6) 0.3260(3) 0.5890(3) 0.0473(12) Uani 1 1 d . . . . .
C26 C -0.0991(7) 0.2794(3) 0.2464(3) 0.0507(13) Uani 1 1 d . . . . .
C27 C 0.9416(7) 0.2624(4) 0.5759(3) 0.0554(13) Uani 1 1 d . . . . .
H27 H 0.9160 0.2107 0.5287 0.066 Uiso 1 1 calc R U . . .
C28 C 0.6141(7) 0.0624(3) 0.2170(3) 0.0564(13) Uani 1 1 d . . . . .
H28 H 0.7026 0.0392 0.2444 0.068 Uiso 1 1 calc R U . . .
C29 C 0.2056(6) 0.1654(3) 0.1066(3) 0.0470(12) Uani 1 1 d . . . . .
C30 C 0.3370(7) 0.0117(3) 0.5938(3) 0.0551(13) Uani 1 1 d . . . . .
H30 H 0.2987 -0.0403 0.6133 0.066 Uiso 1 1 calc R U . . .
C31 C 0.4489(7) 0.4015(4) 0.3752(3) 0.0528(13) Uani 1 1 d . . . . .
H31 H 0.3406 0.3806 0.3373 0.063 Uiso 1 1 calc R U . . .
C32 C 0.6090(7) 0.0517(3) 0.1359(3) 0.0546(13) Uani 1 1 d . . . . .
H32 H 0.6946 0.0216 0.1082 0.066 Uiso 1 1 calc R U . . .
C33 C 0.7652(6) 0.4652(3) 0.4881(3) 0.0539(13) Uani 1 1 d . . . . .
H33 H 0.8733 0.4868 0.5261 0.065 Uiso 1 1 calc R U . . .
C34 C -0.0500(7) 0.0926(3) -0.1037(3) 0.0592(14) Uani 1 1 d . . . . .
H34 H -0.1665 0.0586 -0.1312 0.071 Uiso 1 1 calc R U . . .
C35 C -0.3152(7) 0.3488(3) 0.1847(3) 0.0602(14) Uani 1 1 d . . . . .
H35 H -0.4171 0.3782 0.1868 0.072 Uiso 1 1 calc R U . . .
C36 C 0.2504(7) 0.0169(3) 0.5233(3) 0.0533(13) Uani 1 1 d . . . . .
H36 H 0.1509 -0.0317 0.4943 0.064 Uiso 1 1 calc R U . . .
C37 C 0.4799(7) 0.0823(4) 0.6362(3) 0.0570(14) Uani 1 1 d . . . . .
H37 H 0.5394 0.0796 0.6858 0.068 Uiso 1 1 calc R U . . .
C38 C 0.0738(8) 0.1285(3) -0.1458(3) 0.0561(14) Uani 1 1 d . . . . .
C39 C 0.4919(7) 0.1067(3) 0.2589(3) 0.0531(13) Uani 1 1 d . . . . .
H39 H 0.4964 0.1144 0.3148 0.064 Uiso 1 1 calc R U . . .
C40 C 0.7190(7) 0.5171(4) 0.4378(3) 0.0601(14) Uani 1 1 d . . . . .
H40 H 0.7954 0.5755 0.4415 0.072 Uiso 1 1 calc R U . . .
C41 C 1.1356(7) 0.3488(4) 0.7005(3) 0.0592(14) Uani 1 1 d . . . . .
C42 C -0.2456(7) 0.3261(3) 0.2504(3) 0.0580(14) Uani 1 1 d . . . . .
H42 H -0.2959 0.3418 0.2987 0.070 Uiso 1 1 calc R U . . .
C43 C 1.0940(7) 0.2742(4) 0.6318(3) 0.0598(14) Uani 1 1 d . . . . .
H43 H 1.1713 0.2300 0.6223 0.072 Uiso 1 1 calc R U . . .
C44 C 0.8710(7) 0.4016(4) 0.6578(3) 0.0561(13) Uani 1 1 d . . . . .
H44 H 0.7955 0.4468 0.6672 0.067 Uiso 1 1 calc R U . . .
C45 C 0.5630(7) 0.4853(4) 0.3820(3) 0.0576(14) Uani 1 1 d . . . . .
H45 H 0.5340 0.5220 0.3477 0.069 Uiso 1 1 calc R U . . .
C46 C 0.2417(7) 0.1772(3) -0.1035(3) 0.0568(14) Uani 1 1 d . . . . .
H46 H 0.3303 0.2022 -0.1312 0.068 Uiso 1 1 calc R U . . .
C47 C 1.0232(7) 0.4125(4) 0.7128(3) 0.0604(14) Uani 1 1 d . . . . .
H47 H 1.0505 0.4647 0.7597 0.073 Uiso 1 1 calc R U . . .
C48 C -0.2392(7) 0.3294(3) 0.1154(3) 0.0571(14) Uani 1 1 d . . . . .
H48 H -0.2845 0.3483 0.0708 0.069 Uiso 1 1 calc R U . . .
C49 C 0.0274(8) 0.1138(4) -0.2349(3) 0.0795(18) Uani 1 1 d . . . . .
H49A H 0.1312 0.1441 -0.2546 0.095 Uiso 1 1 calc R U . . .
H49B H -0.0013 0.0463 -0.2628 0.095 Uiso 1 1 calc R U . . .
H49C H -0.0779 0.1415 -0.2453 0.095 Uiso 1 1 calc R U . . .
C50 C 1.3018(7) 0.3608(4) 0.7607(3) 0.0823(18) Uani 1 1 d . . . . .
H50A H 1.3653 0.3092 0.7423 0.099 Uiso 1 1 calc R U . . .
H50B H 1.3828 0.4209 0.7662 0.099 Uiso 1 1 calc R U . . .
H50C H 1.2653 0.3602 0.8128 0.099 Uiso 1 1 calc R U . . .
C51 C -0.3128(10) 0.3755(5) -0.1083(4) 0.085(2) Uani 1 1 d . . . . .
C52 C -0.1738(9) 0.5755(5) 0.0060(4) 0.106(2) Uani 1 1 d . . . . .
H52A H -0.2071 0.6318 0.0394 0.128 Uiso 1 1 calc R U . . .
H52B H -0.1859 0.5263 0.0334 0.128 Uiso 1 1 calc R U . . .
H52C H -0.0480 0.5908 -0.0030 0.128 Uiso 1 1 calc R U . . .
C53 C -0.2491(9) 0.2941(5) -0.1599(4) 0.105(2) Uani 1 1 d . . . . .
H53A H -0.1714 0.3163 -0.1954 0.126 Uiso 1 1 calc R U . . .
H53B H -0.1800 0.2655 -0.1259 0.126 Uiso 1 1 calc R U . . .
H53C H -0.3542 0.2473 -0.1923 0.126 Uiso 1 1 calc R U . . .
C54 C -0.2958(9) 0.5416(5) -0.0721(4) 0.097(2) Uani 1 1 d . . . . .
H54A H -0.4232 0.5267 -0.0632 0.117 Uiso 1 1 calc R U . . .
H54B H -0.2850 0.5914 -0.0997 0.117 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 2014/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.4'

#==============================================================================
# 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 C16 1.729(5) . ?
S1 C17 1.738(5) . ?
S2 C13 1.726(5) . ?
S2 C26 1.743(5) . ?
C3 C23 1.394(6) . ?
C3 C17 1.417(6) . ?
C3 C4 1.458(6) . ?
C4 C14 1.370(6) . ?
C4 C12 1.479(6) . ?
O5 C51 1.199(7) . ?
C6 C13 1.349(6) . ?
C6 C11 1.465(6) . ?
C6 C22 1.467(6) . ?
C7 C9 1.392(6) . ?
C7 C31 1.397(6) . ?
C7 C12 1.457(6) . ?
C8 C21 1.384(6) . ?
C8 C20 1.382(6) . ?
C8 C29 1.479(6) . ?
C9 C33 1.382(6) . ?
C9 C14 1.463(6) . ?
O10 C51 1.345(7) . ?
O10 C54 1.464(7) . ?
C11 C29 1.372(6) . ?
C11 C18 1.455(6) . ?
C12 C16 1.350(6) . ?
C13 C16 1.484(6) . ?
C14 C25 1.476(6) . ?
C15 C32 1.370(6) . ?
C15 C19 1.382(6) . ?
C15 H15 0.9500 . ?
C17 C36 1.391(6) . ?
C18 C26 1.405(6) . ?
C18 C24 1.407(6) . ?
C19 C22 1.401(6) . ?
C19 C29 1.464(6) . ?
C20 C46 1.376(6) . ?
C20 H20 0.9500 . ?
C21 C34 1.389(6) . ?
C21 H21 0.9500 . ?
C22 C39 1.383(6) . ?
C23 C37 1.377(6) . ?
C23 H23 0.9500 . ?
C24 C48 1.377(6) . ?
C24 H24 0.9500 . ?
C25 C44 1.387(6) . ?
C25 C27 1.388(6) . ?
C26 C42 1.405(6) . ?
C27 C43 1.388(6) . ?
C27 H27 0.9500 . ?
C28 C32 1.379(6) . ?
C28 C39 1.385(6) . ?
C28 H28 0.9500 . ?
C30 C36 1.363(6) . ?
C30 C37 1.373(6) . ?
C30 H30 0.9500 . ?
C31 C45 1.374(6) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C40 1.380(6) . ?
C33 H33 0.9500 . ?
C34 C38 1.376(6) . ?
C34 H34 0.9500 . ?
C35 C42 1.364(6) . ?
C35 C48 1.376(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C46 1.382(6) . ?
C38 C49 1.512(6) . ?
C39 H39 0.9500 . ?
C40 C45 1.380(6) . ?
C40 H40 0.9500 . ?
C41 C47 1.374(7) . ?
C41 C43 1.377(7) . ?
C41 C50 1.509(6) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C47 1.381(6) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C53 1.499(9) . ?
C52 C54 1.483(8) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C16 S1 C17 104.2(2) . . ?
C13 S2 C26 103.2(2) . . ?
C23 C3 C17 116.2(4) . . ?
C23 C3 C4 122.6(4) . . ?
C17 C3 C4 121.2(4) . . ?
C14 C4 C3 130.5(4) . . ?
C14 C4 C12 108.4(4) . . ?
C3 C4 C12 121.0(4) . . ?
C13 C6 C11 125.0(4) . . ?
C13 C6 C22 128.1(4) . . ?
C11 C6 C22 106.9(4) . . ?
C9 C7 C31 119.8(5) . . ?
C9 C7 C12 107.2(4) . . ?
C31 C7 C12 132.9(5) . . ?
C21 C8 C20 117.9(4) . . ?
C21 C8 C29 120.6(4) . . ?
C20 C8 C29 121.3(4) . . ?
C33 C9 C7 120.9(5) . . ?
C33 C9 C14 129.6(5) . . ?
C7 C9 C14 109.5(4) . . ?
C51 O10 C54 116.5(5) . . ?
C29 C11 C18 130.2(4) . . ?
C29 C11 C6 108.8(4) . . ?
C18 C11 C6 120.9(4) . . ?
C16 C12 C7 128.6(4) . . ?
C16 C12 C4 124.3(4) . . ?
C7 C12 C4 106.6(4) . . ?
C6 C13 C16 124.0(4) . . ?
C6 C13 S2 124.1(3) . . ?
C16 C13 S2 111.9(3) . . ?
C4 C14 C9 108.1(4) . . ?
C4 C14 C25 129.8(4) . . ?
C9 C14 C25 122.1(4) . . ?
C32 C15 C19 119.6(4) . . ?
C32 C15 H15 120.2 . . ?
C19 C15 H15 120.2 . . ?
C12 C16 C13 123.5(4) . . ?
C12 C16 S1 123.9(4) . . ?
C13 C16 S1 112.6(3) . . ?
C36 C17 C3 120.4(4) . . ?
C36 C17 S1 115.3(4) . . ?
C3 C17 S1 124.3(4) . . ?
C26 C18 C24 116.0(4) . . ?
C26 C18 C11 121.1(4) . . ?
C24 C18 C11 122.8(4) . . ?
C15 C19 C22 120.0(5) . . ?
C15 C19 C29 130.8(4) . . ?
C22 C19 C29 109.2(4) . . ?
C46 C20 C8 120.9(5) . . ?
C46 C20 H20 119.6 . . ?
C8 C20 H20 119.5 . . ?
C8 C21 C34 120.6(5) . . ?
C8 C21 H21 119.7 . . ?
C34 C21 H21 119.7 . . ?
C39 C22 C19 120.1(5) . . ?
C39 C22 C6 133.0(4) . . ?
C19 C22 C6 106.8(4) . . ?
C37 C23 C3 122.5(5) . . ?
C37 C23 H23 118.8 . . ?
C3 C23 H23 118.8 . . ?
C48 C24 C18 122.2(5) . . ?
C48 C24 H24 118.9 . . ?
C18 C24 H24 118.9 . . ?
C44 C25 C27 118.1(5) . . ?
C44 C25 C14 122.0(5) . . ?
C27 C25 C14 119.8(4) . . ?
C18 C26 C42 121.4(4) . . ?
C18 C26 S2 125.1(4) . . ?
C42 C26 S2 113.5(4) . . ?
C25 C27 C43 120.1(5) . . ?
C25 C27 H27 119.9 . . ?
C43 C27 H27 119.9 . . ?
C32 C28 C39 120.8(5) . . ?
C32 C28 H28 119.6 . . ?
C39 C28 H28 119.6 . . ?
C11 C29 C19 108.3(4) . . ?
C11 C29 C8 131.0(4) . . ?
C19 C29 C8 120.6(4) . . ?
C36 C30 C37 119.6(5) . . ?
C36 C30 H30 120.2 . . ?
C37 C30 H30 120.2 . . ?
C45 C31 C7 118.7(5) . . ?
C45 C31 H31 120.7 . . ?
C7 C31 H31 120.7 . . ?
C15 C32 C28 120.5(5) . . ?
C15 C32 H32 119.7 . . ?
C28 C32 H32 119.7 . . ?
C9 C33 C40 118.7(5) . . ?
C9 C33 H33 120.7 . . ?
C40 C33 H33 120.7 . . ?
C38 C34 C21 121.5(5) . . ?
C38 C34 H34 119.3 . . ?
C21 C34 H34 119.3 . . ?
C42 C35 C48 120.6(5) . . ?
C42 C35 H35 119.7 . . ?
C48 C35 H35 119.7 . . ?
C30 C36 C17 121.2(4) . . ?
C30 C36 H36 119.4 . . ?
C17 C36 H36 119.4 . . ?
C30 C37 C23 120.1(4) . . ?
C30 C37 H37 119.9 . . ?
C23 C37 H37 119.9 . . ?
C34 C38 C46 117.4(4) . . ?
C34 C38 C49 120.9(5) . . ?
C46 C38 C49 121.7(5) . . ?
C28 C39 C22 118.9(5) . . ?
C28 C39 H39 120.6 . . ?
C22 C39 H39 120.6 . . ?
C45 C40 C33 120.7(5) . . ?
C45 C40 H40 119.6 . . ?
C33 C40 H40 119.6 . . ?
C47 C41 C43 118.5(5) . . ?
C47 C41 C50 120.7(5) . . ?
C43 C41 C50 120.8(5) . . ?
C35 C42 C26 119.7(5) . . ?
C35 C42 H42 120.2 . . ?
C26 C42 H42 120.2 . . ?
C41 C43 C27 121.4(5) . . ?
C41 C43 H43 119.3 . . ?
C27 C43 H43 119.3 . . ?
C47 C44 C25 121.1(5) . . ?
C47 C44 H44 119.4 . . ?
C25 C44 H44 119.4 . . ?
C31 C45 C40 121.2(5) . . ?
C31 C45 H45 119.4 . . ?
C40 C45 H45 119.4 . . ?
C20 C46 C38 121.7(5) . . ?
C20 C46 H46 119.1 . . ?
C38 C46 H46 119.1 . . ?
C41 C47 C44 120.7(5) . . ?
C41 C47 H47 119.6 . . ?
C44 C47 H47 119.6 . . ?
C35 C48 C24 119.9(4) . . ?
C35 C48 H48 120.1 . . ?
C24 C48 H48 120.1 . . ?
C38 C49 H49A 109.5 . . ?
C38 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C38 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C41 C50 H50A 109.5 . . ?
C41 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C41 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O5 C51 O10 122.0(7) . . ?
O5 C51 C53 125.4(7) . . ?
O10 C51 C53 112.6(6) . . ?
C54 C52 H52A 109.5 . . ?
C54 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C54 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O10 C54 C52 109.7(5) . . ?
O10 C54 H54A 109.7 . . ?
C52 C54 H54A 109.7 . . ?
O10 C54 H54B 109.7 . . ?
C52 C54 H54B 109.7 . . ?
H54A C54 H54B 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C23 C3 C4 C14 9.9(7) . . . . ?
C17 C3 C4 C14 -171.9(4) . . . . ?
C23 C3 C4 C12 -167.8(4) . . . . ?
C17 C3 C4 C12 10.4(6) . . . . ?
C31 C7 C9 C33 -2.7(7) . . . . ?
C12 C7 C9 C33 -179.1(4) . . . . ?
C31 C7 C9 C14 178.0(4) . . . . ?
C12 C7 C9 C14 1.5(5) . . . . ?
C13 C6 C11 C29 -177.1(4) . . . . ?
C22 C6 C11 C29 2.0(5) . . . . ?
C13 C6 C11 C18 5.9(7) . . . . ?
C22 C6 C11 C18 -175.0(4) . . . . ?
C9 C7 C12 C16 -171.4(4) . . . . ?
C31 C7 C12 C16 12.7(9) . . . . ?
C9 C7 C12 C4 1.1(5) . . . . ?
C31 C7 C12 C4 -174.7(5) . . . . ?
C14 C4 C12 C16 169.5(4) . . . . ?
C3 C4 C12 C16 -12.4(7) . . . . ?
C14 C4 C12 C7 -3.4(5) . . . . ?
C3 C4 C12 C7 174.7(4) . . . . ?
C11 C6 C13 C16 -177.5(4) . . . . ?
C22 C6 C13 C16 3.7(8) . . . . ?
C11 C6 C13 S2 1.3(7) . . . . ?
C22 C6 C13 S2 -177.6(4) . . . . ?
C26 S2 C13 C6 -4.6(5) . . . . ?
C26 S2 C13 C16 174.3(3) . . . . ?
C3 C4 C14 C9 -173.6(4) . . . . ?
C12 C4 C14 C9 4.3(5) . . . . ?
C3 C4 C14 C25 8.3(8) . . . . ?
C12 C4 C14 C25 -173.8(4) . . . . ?
C33 C9 C14 C4 177.0(5) . . . . ?
C7 C9 C14 C4 -3.8(5) . . . . ?
C33 C9 C14 C25 -4.7(7) . . . . ?
C7 C9 C14 C25 174.6(4) . . . . ?
C7 C12 C16 C13 -2.6(8) . . . . ?
C4 C12 C16 C13 -173.9(4) . . . . ?
C7 C12 C16 S1 176.6(4) . . . . ?
C4 C12 C16 S1 5.3(6) . . . . ?
C6 C13 C16 C12 85.7(6) . . . . ?
S2 C13 C16 C12 -93.2(5) . . . . ?
C6 C13 C16 S1 -93.6(5) . . . . ?
S2 C13 C16 S1 87.5(3) . . . . ?
C17 S1 C16 C12 2.3(5) . . . . ?
C17 S1 C16 C13 -178.3(3) . . . . ?
C23 C3 C17 C36 -2.4(7) . . . . ?
C4 C3 C17 C36 179.3(4) . . . . ?
C23 C3 C17 S1 176.3(3) . . . . ?
C4 C3 C17 S1 -2.1(6) . . . . ?
C16 S1 C17 C36 174.8(4) . . . . ?
C16 S1 C17 C3 -3.9(4) . . . . ?
C29 C11 C18 C26 174.9(4) . . . . ?
C6 C11 C18 C26 -8.8(7) . . . . ?
C29 C11 C18 C24 -5.5(8) . . . . ?
C6 C11 C18 C24 170.8(4) . . . . ?
C32 C15 C19 C22 0.8(7) . . . . ?
C32 C15 C19 C29 -177.8(4) . . . . ?
C21 C8 C20 C46 1.2(7) . . . . ?
C29 C8 C20 C46 177.3(4) . . . . ?
C20 C8 C21 C34 -1.6(7) . . . . ?
C29 C8 C21 C34 -177.7(4) . . . . ?
C15 C19 C22 C39 -0.9(7) . . . . ?
C29 C19 C22 C39 178.0(4) . . . . ?
C15 C19 C22 C6 -179.1(4) . . . . ?
C29 C19 C22 C6 -0.2(5) . . . . ?
C13 C6 C22 C39 0.1(9) . . . . ?
C11 C6 C22 C39 -178.9(5) . . . . ?
C13 C6 C22 C19 178.0(4) . . . . ?
C11 C6 C22 C19 -1.1(5) . . . . ?
C17 C3 C23 C37 1.7(7) . . . . ?
C4 C3 C23 C37 -180.0(5) . . . . ?
C26 C18 C24 C48 -2.2(7) . . . . ?
C11 C18 C24 C48 178.1(4) . . . . ?
C4 C14 C25 C44 -117.9(5) . . . . ?
C9 C14 C25 C44 64.2(6) . . . . ?
C4 C14 C25 C27 64.8(7) . . . . ?
C9 C14 C25 C27 -113.1(5) . . . . ?
C24 C18 C26 C42 3.1(7) . . . . ?
C11 C18 C26 C42 -177.2(4) . . . . ?
C24 C18 C26 S2 -175.0(4) . . . . ?
C11 C18 C26 S2 4.6(6) . . . . ?
C13 S2 C26 C18 1.6(5) . . . . ?
C13 S2 C26 C42 -176.6(4) . . . . ?
C44 C25 C27 C43 1.5(7) . . . . ?
C14 C25 C27 C43 178.8(4) . . . . ?
C18 C11 C29 C19 174.5(4) . . . . ?
C6 C11 C29 C19 -2.1(5) . . . . ?
C18 C11 C29 C8 -9.3(8) . . . . ?
C6 C11 C29 C8 174.1(4) . . . . ?
C15 C19 C29 C11 -179.8(5) . . . . ?
C22 C19 C29 C11 1.5(5) . . . . ?
C15 C19 C29 C8 3.5(7) . . . . ?
C22 C19 C29 C8 -175.2(4) . . . . ?
C21 C8 C29 C11 -58.0(7) . . . . ?
C20 C8 C29 C11 126.1(5) . . . . ?
C21 C8 C29 C19 117.9(5) . . . . ?
C20 C8 C29 C19 -58.1(6) . . . . ?
C9 C7 C31 C45 2.3(7) . . . . ?
C12 C7 C31 C45 177.7(5) . . . . ?
C19 C15 C32 C28 -0.1(7) . . . . ?
C39 C28 C32 C15 -0.6(7) . . . . ?
C7 C9 C33 C40 1.9(7) . . . . ?
C14 C9 C33 C40 -179.0(4) . . . . ?
C8 C21 C34 C38 0.9(7) . . . . ?
C37 C30 C36 C17 0.4(7) . . . . ?
C3 C17 C36 C30 1.4(7) . . . . ?
S1 C17 C36 C30 -177.4(4) . . . . ?
C36 C30 C37 C23 -1.1(7) . . . . ?
C3 C23 C37 C30 0.0(7) . . . . ?
C21 C34 C38 C46 0.2(7) . . . . ?
C21 C34 C38 C49 179.5(4) . . . . ?
C32 C28 C39 C22 0.4(7) . . . . ?
C19 C22 C39 C28 0.3(7) . . . . ?
C6 C22 C39 C28 177.9(5) . . . . ?
C9 C33 C40 C45 -0.7(7) . . . . ?
C48 C35 C42 C26 -2.3(7) . . . . ?
C18 C26 C42 C35 -0.9(7) . . . . ?
S2 C26 C42 C35 177.4(4) . . . . ?
C47 C41 C43 C27 -0.6(7) . . . . ?
C50 C41 C43 C27 -180.0(4) . . . . ?
C25 C27 C43 C41 -0.5(7) . . . . ?
C27 C25 C44 C47 -1.5(7) . . . . ?
C14 C25 C44 C47 -178.7(4) . . . . ?
C7 C31 C45 C40 -1.2(7) . . . . ?
C33 C40 C45 C31 0.4(7) . . . . ?
C8 C20 C46 C38 -0.2(7) . . . . ?
C34 C38 C46 C20 -0.6(7) . . . . ?
C49 C38 C46 C20 -179.8(4) . . . . ?
C43 C41 C47 C44 0.6(7) . . . . ?
C50 C41 C47 C44 180.0(4) . . . . ?
C25 C44 C47 C41 0.4(8) . . . . ?
C42 C35 C48 C24 3.2(7) . . . . ?
C18 C24 C48 C35 -0.9(7) . . . . ?
C54 O10 C51 O5 1.4(9) . . . . ?
C54 O10 C51 C53 -177.6(5) . . . . ?
C51 O10 C54 C52 82.1(7) . . . . ?

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

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

_shelxl_version_number           2014/6


